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 1eub_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDEDP N 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 104 Y HA 0.000 4.529 4.550 -0.036 0.000 0.201 104 Y C 0.000 175.879 175.900 -0.036 0.000 1.272 104 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 104 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 105 N N -0.705 118.007 118.700 0.019 0.000 2.371 105 N HA 0.235 5.003 4.740 0.046 0.000 0.280 105 N C -1.896 173.629 175.510 0.026 0.000 1.084 105 N CA 0.169 53.238 53.050 0.031 0.000 0.892 105 N CB 1.374 39.880 38.487 0.031 0.000 1.653 105 N HN -0.132 8.219 8.380 -0.049 0.000 0.480 106 V N -0.159 119.796 119.914 0.069 0.000 6.112 106 V HA 0.090 4.282 4.120 0.120 0.000 0.080 106 V C -0.945 175.314 176.094 0.276 0.000 0.918 106 V CA 0.034 62.423 62.300 0.148 0.000 1.053 106 V CB 0.652 32.539 31.823 0.107 0.000 1.753 106 V HN 0.015 8.249 8.190 0.073 0.000 0.618 107 F N 3.874 123.808 119.950 -0.026 0.000 2.390 107 F HA 0.357 4.873 4.527 -0.019 0.000 0.361 107 F C -1.319 174.470 175.800 -0.019 0.000 1.124 107 F CA -3.179 54.809 58.000 -0.020 0.000 1.149 107 F CB 0.058 39.048 39.000 -0.016 0.000 1.160 107 F HN -0.215 8.305 8.300 0.366 0.000 0.501 108 P HA 0.070 4.497 4.420 0.011 0.000 0.235 108 P C -1.799 175.496 177.300 -0.008 0.000 1.765 108 P CA -0.138 62.952 63.100 -0.017 0.000 1.034 108 P CB -1.358 30.303 31.700 -0.065 0.000 1.984 109 R N 2.345 122.872 120.500 0.045 0.000 2.713 109 R HA 0.307 4.649 4.340 0.004 0.000 0.282 109 R C -1.300 175.023 176.300 0.038 0.000 1.472 109 R CA -0.408 55.716 56.100 0.040 0.000 1.060 109 R CB 1.462 31.817 30.300 0.092 0.000 1.237 109 R HN 0.104 8.370 8.270 0.081 0.052 0.484 110 T N -1.399 113.157 114.554 0.004 0.000 3.908 110 T HA 0.009 4.354 4.350 -0.010 0.000 0.282 110 T C -1.150 173.519 174.700 -0.050 0.000 0.854 110 T CA -0.069 62.022 62.100 -0.016 0.000 1.194 110 T CB 0.868 69.728 68.868 -0.013 0.000 0.975 110 T HN -0.053 8.182 8.240 -0.007 0.000 0.426 111 L N 0.841 122.047 121.223 -0.027 0.000 3.983 111 L HA -0.337 4.020 4.340 0.029 0.000 0.453 111 L C -1.475 175.327 176.870 -0.113 0.000 1.119 111 L CA 0.918 55.745 54.840 -0.022 0.000 0.924 111 L CB -0.402 41.646 42.059 -0.017 0.000 1.831 111 L HN -0.141 8.084 8.230 -0.009 0.000 1.001 112 K N -1.025 119.297 120.400 -0.130 0.000 2.484 112 K HA 0.083 4.018 4.320 -0.641 0.000 0.226 112 K C -2.031 174.599 176.600 0.050 0.000 1.031 112 K CA -0.326 55.784 56.287 -0.294 0.000 1.026 112 K CB -0.258 32.052 32.500 -0.316 0.000 1.412 112 K HN -0.281 7.893 8.250 -0.064 0.038 0.492 113 W N 2.707 123.938 121.300 -0.115 0.000 5.456 113 W HA 0.054 4.703 4.660 -0.018 0.000 0.165 113 W C -1.302 175.235 176.519 0.031 0.000 2.732 113 W CA 0.754 58.085 57.345 -0.025 0.000 1.988 113 W CB 1.885 31.331 29.460 -0.023 0.000 0.907 113 W HN -0.095 8.159 8.180 0.123 0.000 1.066 114 S N -0.151 115.529 115.700 -0.033 0.000 2.694 114 S HA 0.066 4.496 4.470 -0.276 -0.126 0.211 114 S C -0.981 173.634 174.600 0.025 0.000 1.328 114 S CA 0.299 58.389 58.200 -0.184 0.000 1.236 114 S CB -1.429 61.579 63.200 -0.320 0.000 1.121 114 S HN -0.138 8.259 8.310 0.145 0.000 0.517 115 K N 1.689 122.187 120.400 0.164 0.000 3.439 115 K HA 0.228 4.653 4.320 0.175 0.000 0.170 115 K C -1.280 175.526 176.600 0.344 0.000 1.035 115 K CA -0.389 56.070 56.287 0.287 0.000 0.794 115 K CB -0.105 32.668 32.500 0.454 0.000 0.795 115 K HN -0.554 7.752 8.250 0.184 0.054 0.519 116 M N 0.361 120.077 119.600 0.194 0.000 2.476 116 M HA -0.141 4.458 4.480 0.198 0.000 0.262 116 M C -1.894 174.446 176.300 0.067 0.000 1.079 116 M CA 2.137 57.521 55.300 0.140 0.000 1.104 116 M CB 1.108 33.758 32.600 0.083 0.000 1.409 116 M HN 0.285 8.650 8.290 0.124 0.000 0.467 117 N N -4.180 114.563 118.700 0.072 0.000 2.264 117 N HA 0.576 5.530 4.740 0.049 -0.185 0.288 117 N C -1.653 173.911 175.510 0.090 0.000 1.094 117 N CA -1.153 51.929 53.050 0.054 0.000 0.817 117 N CB 2.680 41.175 38.487 0.013 0.000 1.604 117 N HN -0.699 7.688 8.380 0.091 0.048 0.473 118 L N -1.309 119.994 121.223 0.132 0.000 2.720 118 L HA 0.413 4.820 4.340 0.111 0.000 0.261 118 L C -2.396 174.607 176.870 0.223 0.000 1.046 118 L CA -0.750 54.184 54.840 0.157 0.000 0.886 118 L CB 4.238 46.402 42.059 0.175 0.000 1.493 118 L HN 0.852 9.065 8.230 0.153 0.108 0.407 119 T N -1.787 112.880 114.554 0.188 0.000 2.952 119 T HA 0.734 5.387 4.350 0.246 -0.155 0.286 119 T C -1.025 173.859 174.700 0.306 0.000 1.024 119 T CA -1.496 60.722 62.100 0.197 0.000 1.029 119 T CB 1.736 70.627 68.868 0.039 0.000 1.094 119 T HN -0.178 8.143 8.240 0.135 0.000 0.515 120 Y N -2.873 117.489 120.300 0.104 0.000 2.656 120 Y HA 0.761 5.490 4.550 0.061 -0.143 0.334 120 Y C -3.108 172.844 175.900 0.086 0.000 1.179 120 Y CA -1.579 56.602 58.100 0.135 0.000 1.050 120 Y CB 2.810 41.499 38.460 0.382 0.000 1.308 120 Y HN 0.450 8.524 8.280 -0.168 0.105 0.456 121 R N -0.434 120.123 120.500 0.095 0.000 2.711 121 R HA 0.522 4.696 4.340 -0.277 0.000 0.284 121 R C -2.111 174.242 176.300 0.087 0.000 0.968 121 R CA -2.318 53.741 56.100 -0.069 0.000 0.924 121 R CB 4.196 34.466 30.300 -0.050 0.000 1.162 121 R HN 0.340 8.764 8.270 0.257 0.000 0.465 122 I N -0.103 120.376 120.570 -0.152 0.000 2.330 122 I HA 0.287 4.509 4.170 0.087 0.000 0.289 122 I C -1.395 174.653 176.117 -0.116 0.000 1.001 122 I CA -0.842 60.342 61.300 -0.194 0.000 1.193 122 I CB 0.470 37.835 38.000 -1.058 0.000 1.345 122 I HN 0.307 8.342 8.210 -0.292 0.000 0.461 123 V N 1.806 121.735 119.914 0.024 0.000 4.475 123 V HA 0.221 4.335 4.120 -0.010 0.000 0.718 123 V C -0.395 175.781 176.094 0.136 0.000 2.112 123 V CA -1.815 60.513 62.300 0.046 0.000 3.229 123 V CB 0.683 32.537 31.823 0.053 0.000 1.020 123 V HN 0.150 8.403 8.190 0.104 0.000 0.655 124 N N 3.556 122.348 118.700 0.154 0.000 2.019 124 N HA -0.437 4.482 4.740 0.210 -0.053 0.198 124 N C -1.568 174.107 175.510 0.275 0.000 1.065 124 N CA 3.719 56.890 53.050 0.202 0.000 0.881 124 N CB 0.271 38.867 38.487 0.183 0.000 1.079 124 N HN 0.305 8.770 8.380 0.142 0.000 0.460 125 Y N -4.107 116.189 120.300 -0.006 0.000 2.891 125 Y HA 0.018 4.481 4.550 -0.146 0.000 0.361 125 Y C -2.382 173.481 175.900 -0.062 0.000 1.255 125 Y CA 0.165 58.202 58.100 -0.105 0.000 1.103 125 Y CB 2.053 40.394 38.460 -0.198 0.000 1.454 125 Y HN -0.330 8.045 8.280 0.159 0.000 0.449 126 T N 0.718 114.745 114.554 -0.879 0.000 3.624 126 T HA 0.517 4.713 4.350 -0.256 0.000 0.244 126 T C -2.207 172.149 174.700 -0.574 0.000 1.063 126 T CA -2.467 59.319 62.100 -0.523 0.000 1.252 126 T CB -0.310 68.320 68.868 -0.396 0.000 1.021 126 T HN -0.002 6.933 8.240 -2.175 0.000 0.590 127 P HA 0.114 4.408 4.420 -0.210 0.000 0.200 127 P C -0.160 177.103 177.300 -0.063 0.000 1.198 127 P CA 1.217 64.236 63.100 -0.136 0.000 0.892 127 P CB 0.935 32.782 31.700 0.244 0.000 0.724 128 D N -1.896 118.504 120.400 0.000 0.000 2.349 128 D HA 0.071 4.698 4.640 -0.022 0.000 0.214 128 D C -0.834 175.464 176.300 -0.004 0.000 1.063 128 D CA 1.017 55.012 54.000 -0.010 0.000 0.847 128 D CB 0.876 41.673 40.800 -0.006 0.000 0.933 128 D HN 0.376 8.781 8.370 0.057 0.000 0.513 129 M N -1.800 117.799 119.600 -0.001 0.000 2.762 129 M HA 0.227 4.716 4.480 0.015 0.000 0.306 129 M C -1.113 175.183 176.300 -0.006 0.000 1.223 129 M CA -0.775 54.529 55.300 0.008 0.000 0.896 129 M CB 3.187 35.801 32.600 0.023 0.000 1.684 129 M HN -0.840 7.391 8.290 -0.003 0.058 0.491 130 T N -0.976 113.591 114.554 0.022 0.000 2.940 130 T HA 0.323 4.683 4.350 0.017 0.000 0.288 130 T C 0.217 174.965 174.700 0.080 0.000 1.045 130 T CA -1.905 60.220 62.100 0.042 0.000 1.018 130 T CB 2.140 71.041 68.868 0.055 0.000 1.151 130 T HN 0.658 9.345 8.240 0.037 -0.425 0.529 131 H N 2.025 121.109 119.070 0.023 0.000 2.437 131 H HA -0.364 4.227 4.556 0.060 0.000 0.296 131 H C 1.866 177.248 175.328 0.090 0.000 1.121 131 H CA 5.023 61.103 56.048 0.054 0.000 1.255 131 H CB 0.002 29.787 29.762 0.037 0.000 1.366 131 H HN 0.487 8.893 8.280 0.209 0.000 0.512 132 S N -1.615 114.207 115.700 0.202 0.000 2.355 132 S HA -0.274 4.308 4.470 0.186 0.000 0.222 132 S C 2.225 176.906 174.600 0.135 0.000 1.031 132 S CA 3.403 61.699 58.200 0.160 0.000 0.993 132 S CB -0.076 63.193 63.200 0.114 0.000 0.859 132 S HN 0.090 8.483 8.310 0.183 0.027 0.453 133 E N 2.210 122.476 120.200 0.109 0.000 2.017 133 E HA -0.282 4.148 4.350 0.134 0.000 0.193 133 E C 2.266 178.932 176.600 0.110 0.000 0.997 133 E CA 3.200 59.663 56.400 0.106 0.000 0.804 133 E CB -0.289 29.452 29.700 0.068 0.000 0.757 133 E HN -0.526 7.815 8.360 0.096 0.077 0.448 134 V N -0.405 119.559 119.914 0.084 0.000 2.370 134 V HA -0.561 3.619 4.120 0.100 0.000 0.252 134 V C 1.631 177.893 176.094 0.280 0.000 1.068 134 V CA 4.831 67.201 62.300 0.117 0.000 1.061 134 V CB -0.603 31.231 31.823 0.018 0.000 0.656 134 V HN -0.220 8.004 8.190 0.055 0.000 0.455 135 E N -0.959 119.404 120.200 0.272 0.000 2.085 135 E HA -0.371 4.506 4.350 0.878 0.000 0.194 135 E C 2.236 178.827 176.600 -0.016 0.000 0.994 135 E CA 3.543 60.168 56.400 0.375 0.000 0.801 135 E CB -0.446 29.424 29.700 0.283 0.000 0.743 135 E HN -0.370 7.996 8.360 0.183 0.104 0.453 136 K N -0.827 119.620 120.400 0.079 0.000 2.007 136 K HA -0.241 4.053 4.320 -0.043 0.000 0.206 136 K C 2.038 178.794 176.600 0.259 0.000 1.047 136 K CA 2.745 59.102 56.287 0.118 0.000 0.937 136 K CB -0.060 32.616 32.500 0.294 0.000 0.718 136 K HN -0.025 8.189 8.250 0.142 0.121 0.438 137 A N -0.613 122.343 122.820 0.226 0.000 1.870 137 A HA -0.356 3.821 4.320 -0.237 0.000 0.219 137 A C 2.207 179.831 177.584 0.067 0.000 1.224 137 A CA 3.236 55.281 52.037 0.014 0.000 0.650 137 A CB -0.572 18.387 19.000 -0.070 0.000 0.836 137 A HN 0.185 8.326 8.150 0.169 0.110 0.454 138 F N -2.070 117.915 119.950 0.059 0.000 2.084 138 F HA -0.375 4.077 4.527 -0.124 0.000 0.296 138 F C 1.589 177.495 175.800 0.176 0.000 1.111 138 F CA 2.142 60.176 58.000 0.056 0.000 1.224 138 F CB -0.506 38.579 39.000 0.143 0.000 0.991 138 F HN -0.038 8.453 8.300 0.318 0.000 0.471 139 K N 0.451 119.870 120.400 -1.636 0.000 1.965 139 K HA -0.371 3.484 4.320 -0.775 0.000 0.214 139 K C 2.296 178.704 176.600 -0.321 0.000 1.042 139 K CA 3.171 58.825 56.287 -1.055 0.000 0.950 139 K CB -0.487 31.324 32.500 -1.148 0.000 0.733 139 K HN -0.053 6.884 8.250 -2.188 0.000 0.441 140 K N -1.332 118.924 120.400 -0.240 0.000 2.030 140 K HA -0.346 3.869 4.320 -0.174 0.000 0.222 140 K C 2.017 178.589 176.600 -0.047 0.000 1.056 140 K CA 3.044 59.245 56.287 -0.143 0.000 0.957 140 K CB -0.494 31.895 32.500 -0.184 0.000 0.727 140 K HN -0.475 7.532 8.250 -0.291 0.069 0.452 141 A N -2.272 120.607 122.820 0.099 0.000 1.958 141 A HA -0.260 4.115 4.320 0.093 0.000 0.221 141 A C 2.401 179.898 177.584 -0.145 0.000 1.178 141 A CA 2.962 55.003 52.037 0.008 0.000 0.642 141 A CB -0.956 17.987 19.000 -0.095 0.000 0.816 141 A HN -0.373 7.920 8.150 0.239 0.000 0.453 142 F N -1.205 118.582 119.950 -0.271 0.000 2.206 142 F HA -0.287 4.064 4.527 -0.294 0.000 0.298 142 F C 1.652 177.307 175.800 -0.243 0.000 1.090 142 F CA 3.217 61.005 58.000 -0.354 0.000 1.323 142 F CB 0.044 38.708 39.000 -0.560 0.000 1.028 142 F HN -0.078 8.068 8.300 -0.050 0.124 0.492 143 K N 0.295 120.699 120.400 0.006 0.000 2.063 143 K HA -0.413 3.925 4.320 0.029 0.000 0.208 143 K C 2.193 178.801 176.600 0.014 0.000 1.048 143 K CA 3.751 60.038 56.287 -0.000 0.000 0.928 143 K CB -0.268 32.202 32.500 -0.050 0.000 0.713 143 K HN 0.295 8.305 8.250 -0.025 0.224 0.442 144 V N -0.693 119.227 119.914 0.011 0.000 2.307 144 V HA -0.298 3.825 4.120 0.005 0.000 0.245 144 V C 1.026 177.176 176.094 0.092 0.000 1.045 144 V CA 3.814 66.134 62.300 0.033 0.000 1.024 144 V CB -0.463 31.383 31.823 0.039 0.000 0.651 144 V HN -0.128 8.051 8.190 -0.009 0.005 0.449 145 W N 0.859 122.093 121.300 -0.111 0.000 2.342 145 W HA -0.488 4.130 4.660 -0.069 0.000 0.297 145 W C 1.679 178.190 176.519 -0.013 0.000 1.213 145 W CA 3.313 60.596 57.345 -0.102 0.000 1.251 145 W CB 0.195 29.494 29.460 -0.268 0.000 1.136 145 W HN 0.109 8.398 8.180 0.181 0.000 0.526 146 S N -1.158 114.529 115.700 -0.021 0.000 2.406 146 S HA -0.160 4.498 4.470 -0.090 -0.242 0.228 146 S C 1.248 175.813 174.600 -0.058 0.000 1.020 146 S CA 3.165 61.358 58.200 -0.011 0.000 0.965 146 S CB -0.069 63.267 63.200 0.227 0.000 0.798 146 S HN 0.090 8.346 8.310 0.099 0.113 0.488 147 D N 0.487 120.866 120.400 -0.035 0.000 2.123 147 D HA -0.165 4.459 4.640 -0.026 0.000 0.196 147 D C 2.002 178.251 176.300 -0.084 0.000 0.992 147 D CA 2.806 56.780 54.000 -0.043 0.000 0.833 147 D CB 0.253 41.034 40.800 -0.031 0.000 0.954 147 D HN -0.395 7.855 8.370 -0.006 0.117 0.455 148 V N -6.987 112.852 119.914 -0.125 0.000 2.548 148 V HA -0.116 3.946 4.120 -0.097 0.000 0.249 148 V C 0.197 176.160 176.094 -0.219 0.000 1.055 148 V CA 1.688 63.898 62.300 -0.150 0.000 1.065 148 V CB 0.654 32.392 31.823 -0.142 0.000 0.681 148 V HN -0.330 7.790 8.190 -0.116 0.000 0.462 149 T N -1.963 112.391 114.554 -0.335 0.000 3.105 149 T HA 0.376 4.619 4.350 -0.178 0.000 0.321 149 T C -2.387 172.174 174.700 -0.232 0.000 1.135 149 T CA -2.927 58.992 62.100 -0.302 0.000 1.053 149 T CB 2.035 70.621 68.868 -0.470 0.000 1.133 149 T HN -0.578 7.320 8.240 -0.390 0.108 0.463 150 P HA 0.088 4.516 4.420 0.013 0.000 0.232 150 P C -1.759 175.529 177.300 -0.019 0.000 1.738 150 P CA -0.431 62.650 63.100 -0.031 0.000 0.948 150 P CB -1.516 30.170 31.700 -0.024 0.000 1.943 151 L N 1.593 122.812 121.223 -0.007 0.000 2.380 151 L HA -0.106 4.225 4.340 -0.016 0.000 0.273 151 L C -0.613 176.344 176.870 0.146 0.000 1.138 151 L CA -0.955 53.920 54.840 0.060 0.000 0.832 151 L CB 0.717 42.812 42.059 0.060 0.000 1.124 151 L HN 0.074 8.184 8.230 -0.074 0.075 0.454 152 N N 5.373 124.076 118.700 0.004 0.000 2.430 152 N HA -0.079 4.357 4.740 -0.505 0.000 0.265 152 N C -1.585 173.901 175.510 -0.039 0.000 1.100 152 N CA 0.714 53.643 53.050 -0.201 0.000 0.961 152 N CB 0.972 39.394 38.487 -0.110 0.000 1.075 152 N HN 0.250 8.638 8.380 0.012 0.000 0.478 153 F N 2.326 122.362 119.950 0.144 0.000 2.547 153 F HA 1.188 6.159 4.527 0.281 -0.276 0.316 153 F C -0.661 175.281 175.800 0.236 0.000 1.121 153 F CA -3.030 55.111 58.000 0.236 0.000 0.911 153 F CB 3.224 42.297 39.000 0.121 0.000 1.179 153 F HN -0.094 7.225 8.300 -1.634 0.000 0.443 154 T N 3.111 117.880 114.554 0.358 0.000 2.991 154 T HA 0.259 4.666 4.350 0.095 0.000 0.303 154 T C -0.978 173.618 174.700 -0.174 0.000 1.015 154 T CA -0.235 61.910 62.100 0.076 0.000 1.007 154 T CB 3.358 72.221 68.868 -0.009 0.000 1.034 154 T HN 0.367 8.857 8.240 0.418 0.000 0.446 155 R N 7.080 127.337 120.500 -0.405 0.000 2.825 155 R HA 0.353 4.526 4.340 -0.625 -0.208 0.261 155 R C -0.468 175.636 176.300 -0.326 0.000 1.341 155 R CA -1.124 54.637 56.100 -0.564 0.000 1.353 155 R CB -1.029 28.827 30.300 -0.741 0.000 1.191 155 R HN 0.321 8.427 8.270 -0.275 0.000 0.590 156 L N 4.884 125.937 121.223 -0.283 0.000 2.404 156 L HA 0.031 4.069 4.340 -0.502 0.000 0.277 156 L C 0.587 177.234 176.870 -0.373 0.000 1.184 156 L CA -1.007 53.609 54.840 -0.373 0.000 1.013 156 L CB -0.127 41.783 42.059 -0.248 0.000 1.318 156 L HN 0.088 8.179 8.230 -0.232 0.000 0.435 157 H N 3.618 122.627 119.070 -0.101 0.000 2.496 157 H HA -0.448 4.050 4.556 -0.096 0.000 0.296 157 H C 0.807 176.100 175.328 -0.059 0.000 1.107 157 H CA 2.614 58.612 56.048 -0.084 0.000 1.263 157 H CB -0.329 29.390 29.762 -0.072 0.000 1.369 157 H HN -0.265 7.659 8.280 -0.592 0.000 0.541 158 D N -0.778 119.542 120.400 -0.133 0.000 2.254 158 D HA -0.275 4.467 4.640 0.170 0.000 0.201 158 D C 0.844 177.146 176.300 0.003 0.000 0.998 158 D CA 1.041 55.051 54.000 0.018 0.000 0.885 158 D CB 0.157 40.888 40.800 -0.115 0.000 0.915 158 D HN -0.293 7.588 8.370 -0.736 0.048 0.460 159 G N -2.956 105.823 108.800 -0.035 0.000 2.157 159 G HA2 -0.303 3.643 3.960 -0.023 0.000 0.114 159 G HA3 -0.303 3.648 3.960 -0.014 0.000 0.114 159 G C -0.503 174.372 174.900 -0.042 0.000 1.041 159 G CA -0.525 44.559 45.100 -0.027 0.000 0.714 159 G HN -0.039 8.054 8.290 -0.078 0.150 0.492 160 I N 0.989 121.519 120.570 -0.065 0.000 2.692 160 I HA 0.218 4.367 4.170 -0.036 0.000 0.285 160 I C -2.675 173.411 176.117 -0.051 0.000 1.191 160 I CA -0.926 60.342 61.300 -0.053 0.000 1.128 160 I CB -0.965 36.998 38.000 -0.062 0.000 1.585 160 I HN -0.461 7.694 8.210 -0.092 0.000 0.558 161 A N 3.037 125.832 122.820 -0.042 0.000 2.365 161 A HA 0.359 4.585 4.320 -0.008 0.089 0.318 161 A C -2.465 175.115 177.584 -0.007 0.000 1.091 161 A CA -1.503 50.519 52.037 -0.024 0.000 0.763 161 A CB 3.088 22.057 19.000 -0.053 0.000 1.248 161 A HN -0.456 7.669 8.150 -0.042 0.000 0.442 162 D N 0.781 121.200 120.400 0.032 0.000 2.525 162 D HA 0.187 4.824 4.640 -0.005 0.000 0.248 162 D C -0.096 176.180 176.300 -0.040 0.000 1.000 162 D CA 1.689 55.696 54.000 0.012 0.000 0.923 162 D CB 2.905 43.737 40.800 0.053 0.000 1.101 162 D HN 0.309 8.581 8.370 0.083 0.148 0.493 163 I N -2.654 117.902 120.570 -0.022 0.000 2.797 163 I HA 0.535 4.610 4.170 -0.274 -0.070 0.307 163 I C -2.624 173.413 176.117 -0.134 0.000 1.033 163 I CA -2.026 59.144 61.300 -0.215 0.000 1.071 163 I CB 3.899 41.675 38.000 -0.374 0.000 1.255 163 I HN -0.423 7.843 8.210 0.093 0.000 0.445 164 M N 2.162 121.584 119.600 -0.297 0.000 2.534 164 M HA 0.610 5.498 4.480 0.454 -0.136 0.280 164 M C -2.358 174.022 176.300 0.134 0.000 1.217 164 M CA -0.997 54.349 55.300 0.076 0.000 0.893 164 M CB 4.521 37.110 32.600 -0.019 0.000 1.730 164 M HN 0.378 8.363 8.290 -0.508 0.000 0.483 165 I N 2.294 123.158 120.570 0.490 0.000 2.312 165 I HA 0.253 4.584 4.170 0.269 0.000 0.290 165 I C -2.318 173.867 176.117 0.114 0.000 1.008 165 I CA -1.297 60.223 61.300 0.367 0.000 1.226 165 I CB 1.036 39.275 38.000 0.399 0.000 1.371 165 I HN 0.074 8.617 8.210 0.555 0.000 0.468 166 S N 7.827 123.473 115.700 -0.090 0.000 2.543 166 S HA 0.431 5.204 4.470 0.121 -0.231 0.274 166 S C -0.904 173.564 174.600 -0.221 0.000 1.149 166 S CA -1.001 57.186 58.200 -0.022 0.000 0.866 166 S CB 2.708 65.906 63.200 -0.004 0.000 1.111 166 S HN 0.423 8.520 8.310 -0.354 0.000 0.457 167 F N 0.422 120.128 119.950 -0.407 0.000 2.533 167 F HA 0.041 4.169 4.527 -0.664 0.000 0.378 167 F C -0.663 174.789 175.800 -0.580 0.000 1.070 167 F CA -0.875 56.734 58.000 -0.651 0.000 1.172 167 F CB -0.390 38.001 39.000 -1.016 0.000 1.085 167 F HN 0.255 8.725 8.300 0.415 0.079 0.552 168 G N 4.608 112.933 108.800 -0.793 0.000 2.432 168 G HA2 0.093 3.016 3.960 -1.728 0.000 0.257 168 G HA3 0.093 3.697 3.960 -0.593 0.000 0.257 168 G C -1.817 172.663 174.900 -0.700 0.000 1.238 168 G CA -0.857 43.646 45.100 -0.994 0.000 0.838 168 G HN -0.014 7.947 8.290 -0.468 0.048 0.547 169 I N -3.725 116.403 120.570 -0.738 0.000 2.521 169 I HA 0.592 4.806 4.170 -0.454 -0.316 0.277 169 I C -0.132 175.651 176.117 -0.557 0.000 1.054 169 I CA -3.416 57.548 61.300 -0.560 0.000 1.117 169 I CB 0.969 38.654 38.000 -0.525 0.000 1.217 169 I HN -0.133 7.579 8.210 -0.830 0.000 0.469 170 K N 8.549 128.480 120.400 -0.780 0.000 3.908 170 K HA -0.442 3.658 4.320 -0.367 0.000 0.279 170 K C -0.931 175.493 176.600 -0.293 0.000 0.889 170 K CA 1.789 57.697 56.287 -0.631 0.000 0.974 170 K CB -0.493 31.250 32.500 -1.261 0.000 1.646 170 K HN 0.493 8.185 8.250 -0.930 0.000 0.435 171 E N 3.679 123.863 120.200 -0.027 0.000 2.948 171 E HA 0.060 4.396 4.350 -0.022 0.000 0.186 171 E C -1.073 175.659 176.600 0.220 0.000 0.951 171 E CA -0.049 56.393 56.400 0.070 0.000 1.308 171 E CB 0.299 30.027 29.700 0.047 0.000 1.037 171 E HN 0.125 8.531 8.360 0.076 0.000 0.469 172 H N -1.084 117.978 119.070 -0.014 0.000 2.315 172 H HA 0.139 4.649 4.556 -0.076 0.000 0.318 172 H C 0.871 176.178 175.328 -0.035 0.000 1.068 172 H CA 0.536 56.575 56.048 -0.016 0.000 1.465 172 H CB 1.518 31.318 29.762 0.064 0.000 1.475 172 H HN -0.047 8.412 8.280 0.297 0.000 0.597 173 G N -2.574 106.321 108.800 0.158 0.000 2.198 173 G HA2 -0.198 3.805 3.960 0.072 0.000 0.156 173 G HA3 -0.198 3.769 3.960 0.011 0.000 0.156 173 G C -0.938 173.962 174.900 0.000 0.000 1.012 173 G CA -0.125 45.011 45.100 0.060 0.000 0.692 173 G HN 0.556 8.984 8.290 0.230 0.000 0.492 174 D N -0.081 120.298 120.400 -0.036 0.000 3.074 174 D HA 0.164 4.536 4.640 -0.446 0.000 0.227 174 D C -1.163 174.759 176.300 -0.630 0.000 1.553 174 D CA 0.707 54.444 54.000 -0.437 0.000 1.347 174 D CB 1.419 41.922 40.800 -0.495 0.000 1.021 174 D HN 0.039 8.467 8.370 0.097 0.000 0.260 175 F N -2.294 117.649 119.950 -0.012 0.000 2.432 175 F HA 0.306 4.550 4.527 -0.473 0.000 0.329 175 F C -0.456 175.393 175.800 0.081 0.000 1.076 175 F CA -0.827 57.068 58.000 -0.176 0.000 1.018 175 F CB 1.365 40.302 39.000 -0.105 0.000 1.201 175 F HN -0.112 8.138 8.300 -0.083 0.000 0.489 176 Y N 1.862 122.308 120.300 0.243 0.000 2.454 176 Y HA 0.185 4.913 4.550 0.295 0.000 0.345 176 Y C -1.387 174.650 175.900 0.227 0.000 0.970 176 Y CA -4.515 53.748 58.100 0.272 0.000 1.204 176 Y CB -1.248 37.368 38.460 0.260 0.000 1.122 176 Y HN 0.093 8.244 8.280 -0.216 0.000 0.514 177 P HA -0.124 4.393 4.420 0.162 0.000 0.211 177 P C -0.957 176.545 177.300 0.337 0.000 1.191 177 P CA 0.731 63.979 63.100 0.245 0.000 0.909 177 P CB 0.620 32.373 31.700 0.088 0.000 0.770 178 F N -0.579 119.414 119.950 0.072 0.000 2.635 178 F HA -0.192 4.601 4.527 0.115 -0.197 0.379 178 F C -0.979 174.875 175.800 0.090 0.000 1.094 178 F CA -0.225 57.827 58.000 0.086 0.000 1.300 178 F CB -0.017 39.013 39.000 0.051 0.000 1.035 178 F HN -0.431 8.307 8.300 0.730 0.000 0.581 179 D N 1.240 121.525 120.400 -0.192 0.000 2.732 179 D HA 0.013 4.394 4.640 -0.510 -0.046 0.203 179 D C -0.373 175.860 176.300 -0.112 0.000 1.342 179 D CA -0.712 53.107 54.000 -0.301 0.000 1.190 179 D CB -0.009 40.654 40.800 -0.227 0.000 1.406 179 D HN -0.273 8.169 8.370 0.023 -0.058 0.597 180 G N 1.578 110.329 108.800 -0.081 0.000 2.566 180 G HA2 -0.424 3.618 3.960 -0.028 0.000 0.308 180 G HA3 -0.424 3.510 3.960 -0.042 0.000 0.308 180 G C -1.932 172.956 174.900 -0.020 0.000 1.317 180 G CA 0.356 45.433 45.100 -0.038 0.000 0.930 180 G HN 0.221 8.624 8.290 -0.100 -0.172 0.547 181 P HA -0.060 4.754 4.420 -0.012 -0.400 0.249 181 P C -0.432 176.880 177.300 0.019 0.000 1.241 181 P CA -0.388 62.714 63.100 0.003 0.000 0.781 181 P CB 0.336 32.048 31.700 0.020 0.000 1.088 182 S N 1.285 116.990 115.700 0.007 0.000 2.555 182 S HA -0.237 4.243 4.470 0.017 0.000 0.264 182 S C 1.010 175.631 174.600 0.035 0.000 1.378 182 S CA 0.847 59.056 58.200 0.015 0.000 0.996 182 S CB 1.038 64.235 63.200 -0.004 0.000 0.869 182 S HN -0.518 7.681 8.310 -0.009 0.106 0.546 183 G N 1.323 110.149 108.800 0.043 0.000 2.726 183 G HA2 -0.057 3.948 3.960 0.076 0.000 0.283 183 G HA3 -0.057 3.939 3.960 0.060 0.000 0.283 183 G C -1.021 173.920 174.900 0.068 0.000 0.689 183 G CA 0.527 45.664 45.100 0.062 0.000 2.087 183 G HN 0.118 8.429 8.290 0.034 0.000 0.546 184 L N 2.271 123.533 121.223 0.066 0.000 3.390 184 L HA 0.189 4.598 4.340 0.114 0.000 0.223 184 L C -2.657 174.266 176.870 0.088 0.000 0.985 184 L CA 0.314 55.210 54.840 0.094 0.000 1.289 184 L CB 1.509 43.627 42.059 0.099 0.000 1.682 184 L HN -0.002 8.229 8.230 0.048 0.028 0.675 185 L N 0.192 121.441 121.223 0.044 0.000 2.575 185 L HA 0.234 4.615 4.340 0.068 0.000 0.228 185 L C -1.747 175.257 176.870 0.223 0.000 1.075 185 L CA 0.461 55.306 54.840 0.008 0.000 0.867 185 L CB 1.494 43.331 42.059 -0.371 0.000 1.097 185 L HN -0.033 8.219 8.230 0.035 0.000 0.485 186 A N -3.991 118.967 122.820 0.231 0.000 2.547 186 A HA 0.205 4.919 4.320 0.377 -0.167 0.279 186 A C -1.894 175.803 177.584 0.189 0.000 1.088 186 A CA -1.276 50.957 52.037 0.325 0.000 0.796 186 A CB 1.348 20.635 19.000 0.479 0.000 1.308 186 A HN -0.761 7.482 8.150 0.155 0.000 0.415 187 H N 2.391 121.510 119.070 0.082 0.000 2.476 187 H HA 0.360 5.026 4.556 0.183 0.000 0.328 187 H C -2.424 172.924 175.328 0.035 0.000 1.073 187 H CA -1.642 54.474 56.048 0.112 0.000 1.229 187 H CB 1.770 31.600 29.762 0.112 0.000 1.432 187 H HN 0.538 8.802 8.280 -0.026 0.000 0.477 188 A N 4.928 127.848 122.820 0.167 0.000 2.356 188 A HA 0.323 4.717 4.320 -0.274 -0.238 0.323 188 A C -2.023 175.850 177.584 0.482 0.000 1.119 188 A CA -1.454 50.615 52.037 0.053 0.000 0.790 188 A CB 2.389 21.400 19.000 0.017 0.000 1.273 188 A HN 0.137 8.386 8.150 0.305 0.084 0.452 189 F N -1.588 118.365 119.950 0.005 0.000 2.509 189 F HA 0.279 4.868 4.527 0.104 0.000 0.334 189 F C -1.700 174.099 175.800 -0.001 0.000 1.060 189 F CA -3.828 54.208 58.000 0.059 0.000 0.997 189 F CB 1.577 40.639 39.000 0.103 0.000 1.271 189 F HN 0.041 8.517 8.300 0.154 -0.084 0.488 190 P HA 0.345 4.793 4.420 0.046 0.000 0.276 190 P C -1.829 175.516 177.300 0.075 0.000 1.230 190 P CA -1.768 61.363 63.100 0.052 0.000 0.776 190 P CB -0.478 31.216 31.700 -0.010 0.000 0.888 191 P HA -0.007 4.436 4.420 0.052 0.007 0.244 191 P C -1.257 176.081 177.300 0.063 0.000 1.723 191 P CA 0.197 63.336 63.100 0.065 0.000 1.110 191 P CB -1.371 30.381 31.700 0.087 0.000 1.972 192 G N 1.602 110.440 108.800 0.062 0.000 2.508 192 G HA2 0.271 4.258 3.960 0.046 0.000 0.217 192 G HA3 0.271 4.257 3.960 0.044 0.000 0.217 192 G C -1.711 173.221 174.900 0.053 0.000 2.004 192 G CA -0.000 45.130 45.100 0.051 0.000 0.750 192 G HN 0.102 8.403 8.290 0.077 0.035 0.730 193 P HA 0.155 4.606 4.420 0.051 0.000 0.323 193 P C -0.074 177.274 177.300 0.080 0.000 1.319 193 P CA -1.211 61.932 63.100 0.072 0.000 0.741 193 P CB 0.564 32.315 31.700 0.085 0.000 1.545 194 N N -2.881 115.873 118.700 0.090 0.000 2.521 194 N HA -0.170 4.573 4.740 0.005 0.000 0.188 194 N C -0.642 174.872 175.510 0.007 0.000 1.146 194 N CA 0.583 53.657 53.050 0.041 0.000 0.893 194 N CB -0.142 38.371 38.487 0.043 0.000 0.975 194 N HN 0.275 8.715 8.380 0.101 0.000 0.451 195 Y N -3.937 116.357 120.300 -0.011 0.000 2.636 195 Y HA 0.028 4.784 4.550 -0.095 -0.263 0.260 195 Y C -0.497 175.437 175.900 0.057 0.000 1.177 195 Y CA -0.231 57.858 58.100 -0.019 0.000 1.209 195 Y CB 0.725 39.196 38.460 0.018 0.000 1.166 195 Y HN -0.513 7.818 8.280 0.246 0.097 0.531 196 G N -1.652 107.227 108.800 0.131 0.000 2.528 196 G HA2 0.066 4.215 3.960 0.249 0.000 0.289 196 G HA3 0.066 4.206 3.960 0.093 -0.124 0.289 196 G C -0.022 174.877 174.900 -0.002 0.000 1.192 196 G CA -0.822 44.353 45.100 0.126 0.000 0.921 196 G HN -0.826 7.444 8.290 0.083 0.070 0.512 197 G N -0.358 108.437 108.800 -0.008 0.000 2.309 197 G HA2 -0.519 3.420 3.960 -0.162 0.000 0.286 197 G HA3 -0.519 3.330 3.960 -0.185 0.000 0.286 197 G C -0.899 173.804 174.900 -0.327 0.000 1.002 197 G CA 0.797 45.795 45.100 -0.170 0.000 0.786 197 G HN 0.220 8.390 8.290 0.064 0.158 0.511 198 D N 1.151 121.364 120.400 -0.311 0.000 2.416 198 D HA -0.061 4.227 4.640 -0.587 0.000 0.240 198 D C -1.286 174.544 176.300 -0.783 0.000 1.250 198 D CA 0.515 54.144 54.000 -0.618 0.000 0.967 198 D CB -0.797 39.560 40.800 -0.740 0.000 1.059 198 D HN -0.604 7.645 8.370 -0.119 0.049 0.512 199 A N 4.412 126.821 122.820 -0.685 0.000 2.410 199 A HA -0.003 3.922 4.320 -0.657 0.000 0.292 199 A C -1.569 175.526 177.584 -0.816 0.000 1.232 199 A CA -0.203 51.413 52.037 -0.702 0.000 0.893 199 A CB -0.125 18.577 19.000 -0.497 0.000 1.131 199 A HN -0.046 7.739 8.150 -0.609 0.000 0.530 200 H N 5.237 123.661 119.070 -1.075 0.000 2.539 200 H HA 0.948 5.286 4.556 -0.842 -0.287 0.332 200 H C -0.894 173.974 175.328 -0.766 0.000 1.031 200 H CA -3.253 52.230 56.048 -0.942 0.000 1.206 200 H CB 3.337 32.600 29.762 -0.831 0.000 1.446 200 H HN 0.107 7.743 8.280 -1.072 0.000 0.496 201 F N 3.979 123.778 119.950 -0.252 0.000 2.394 201 F HA 0.253 4.920 4.527 -0.098 -0.199 0.340 201 F C 0.173 175.975 175.800 0.004 0.000 1.105 201 F CA -2.491 55.393 58.000 -0.195 0.000 1.124 201 F CB 0.850 39.496 39.000 -0.590 0.000 1.145 201 F HN 0.001 7.957 8.300 -0.633 -0.036 0.505 202 D N 3.385 124.010 120.400 0.375 0.000 2.497 202 D HA -0.214 4.629 4.640 0.338 0.000 0.285 202 D C 0.676 177.308 176.300 0.553 0.000 1.452 202 D CA 1.411 55.636 54.000 0.375 0.000 1.132 202 D CB -0.288 40.678 40.800 0.278 0.000 1.132 202 D HN -0.120 8.346 8.370 0.368 0.125 0.555 203 D N 2.712 123.397 120.400 0.476 0.000 2.276 203 D HA -0.382 4.793 4.640 0.891 0.000 0.200 203 D C -0.055 176.597 176.300 0.587 0.000 1.004 203 D CA 2.652 57.053 54.000 0.669 0.000 0.898 203 D CB -0.484 40.569 40.800 0.421 0.000 0.906 203 D HN -0.031 8.505 8.370 0.278 0.000 0.457 204 D N -2.213 118.414 120.400 0.378 0.000 2.363 204 D HA -0.013 4.706 4.640 0.133 0.000 0.226 204 D C 0.167 176.468 176.300 0.002 0.000 1.020 204 D CA 1.154 55.248 54.000 0.156 0.000 0.892 204 D CB -0.336 40.522 40.800 0.097 0.000 0.900 204 D HN 0.178 8.743 8.370 0.401 0.045 0.531 205 E N -0.717 119.491 120.200 0.013 0.000 2.700 205 E HA 0.243 4.461 4.350 -0.221 0.000 0.253 205 E C -0.333 175.619 176.600 -1.080 0.000 1.175 205 E CA -1.244 54.974 56.400 -0.304 0.000 1.010 205 E CB 1.974 31.646 29.700 -0.048 0.000 1.284 205 E HN 0.464 8.834 8.360 0.366 0.209 0.557 206 T N 0.955 114.849 114.554 -1.100 0.000 2.887 206 T HA 0.233 3.728 4.350 -1.425 0.000 0.288 206 T C -1.038 172.952 174.700 -1.183 0.000 1.021 206 T CA -0.655 60.738 62.100 -1.178 0.000 1.000 206 T CB 1.443 70.070 68.868 -0.401 0.000 1.034 206 T HN 0.099 7.928 8.240 -0.685 0.000 0.467 207 W N 1.544 122.833 121.300 -0.019 0.000 3.217 207 W HA 0.372 5.087 4.660 -0.107 -0.119 0.323 207 W C -1.682 174.789 176.519 -0.080 0.000 1.216 207 W CA -1.169 56.115 57.345 -0.102 0.000 1.194 207 W CB 3.972 33.320 29.460 -0.186 0.000 1.397 207 W HN 0.099 7.999 8.180 -0.466 0.000 0.537 208 T N -3.184 111.403 114.554 0.056 0.000 2.661 208 T HA 0.277 4.636 4.350 0.015 0.000 0.305 208 T C -1.924 172.672 174.700 -0.174 0.000 1.441 208 T CA -0.914 61.172 62.100 -0.024 0.000 0.999 208 T CB 2.495 71.353 68.868 -0.016 0.000 1.650 208 T HN 0.692 8.940 8.240 0.015 0.000 0.489 209 S N -0.414 115.205 115.700 -0.135 0.000 2.809 209 S HA 0.363 4.459 4.470 -0.624 0.000 0.248 209 S C -0.608 174.049 174.600 0.095 0.000 1.071 209 S CA -0.840 57.242 58.200 -0.196 0.000 1.059 209 S CB -0.047 63.121 63.200 -0.053 0.000 0.923 209 S HN 0.178 8.460 8.310 -0.047 0.000 0.516 210 S N 0.654 116.382 115.700 0.045 0.000 2.810 210 S HA 0.370 4.910 4.470 0.116 0.000 0.315 210 S C -0.915 173.719 174.600 0.057 0.000 1.138 210 S CA -1.437 56.809 58.200 0.075 0.000 0.889 210 S CB 2.069 65.293 63.200 0.041 0.000 1.236 210 S HN 0.066 8.303 8.310 -0.013 0.065 0.548 211 S N 0.220 115.948 115.700 0.047 0.000 4.069 211 S HA 0.175 4.670 4.470 0.041 0.000 0.192 211 S C -1.212 173.391 174.600 0.005 0.000 1.441 211 S CA 0.103 58.323 58.200 0.032 0.000 0.994 211 S CB -1.511 61.708 63.200 0.032 0.000 1.456 211 S HN 0.274 8.612 8.310 0.046 0.000 0.458 212 K N -0.196 120.198 120.400 -0.010 0.000 2.636 212 K HA 0.018 4.315 4.320 -0.039 0.000 0.286 212 K C -1.084 175.479 176.600 -0.061 0.000 1.100 212 K CA -0.287 55.980 56.287 -0.034 0.000 0.991 212 K CB 0.616 33.103 32.500 -0.023 0.000 1.323 212 K HN -0.101 8.077 8.250 -0.007 0.068 0.478 213 G N 2.533 111.267 108.800 -0.109 0.000 2.548 213 G HA2 -0.337 3.459 3.960 -0.273 0.000 0.208 213 G HA3 -0.337 3.567 3.960 -0.093 0.000 0.208 213 G C -1.671 173.074 174.900 -0.258 0.000 1.308 213 G CA -0.583 44.408 45.100 -0.182 0.000 0.924 213 G HN -0.174 8.051 8.290 -0.109 0.000 0.540 214 Y N 1.009 121.225 120.300 -0.140 0.000 2.359 214 Y HA -0.129 4.324 4.550 -0.162 0.000 0.334 214 Y C -0.609 175.185 175.900 -0.178 0.000 1.058 214 Y CA 0.158 58.139 58.100 -0.199 0.000 1.244 214 Y CB 0.403 38.672 38.460 -0.320 0.000 1.187 214 Y HN 0.051 8.446 8.280 0.192 0.000 0.510 215 N N 5.298 123.966 118.700 -0.053 0.000 2.408 215 N HA 0.365 5.209 4.740 -0.291 -0.278 0.257 215 N C 0.732 176.015 175.510 -0.378 0.000 1.064 215 N CA 0.024 52.934 53.050 -0.233 0.000 0.952 215 N CB 0.913 39.362 38.487 -0.063 0.000 1.093 215 N HN 0.487 8.863 8.380 -0.006 0.000 0.490 216 L N 3.455 124.338 121.223 -0.567 0.000 2.103 216 L HA -0.441 3.699 4.340 -0.334 0.000 0.215 216 L C 1.569 178.244 176.870 -0.326 0.000 1.080 216 L CA 3.405 57.976 54.840 -0.449 0.000 0.764 216 L CB -1.480 40.305 42.059 -0.456 0.000 0.890 216 L HN 0.526 8.410 8.230 -0.576 0.000 0.435 217 F N -4.649 115.264 119.950 -0.061 0.000 2.091 217 F HA -0.277 4.183 4.527 -0.112 0.000 0.299 217 F C 3.014 178.776 175.800 -0.064 0.000 1.103 217 F CA 2.420 60.371 58.000 -0.081 0.000 1.228 217 F CB -1.420 37.538 39.000 -0.069 0.000 0.984 217 F HN -0.249 7.051 8.300 -1.633 0.021 0.477 218 L N -0.985 120.298 121.223 0.101 0.000 2.004 218 L HA -0.208 4.191 4.340 0.099 0.000 0.205 218 L C 0.972 177.892 176.870 0.083 0.000 1.089 218 L CA 3.209 58.102 54.840 0.089 0.000 0.756 218 L CB -0.155 41.958 42.059 0.089 0.000 0.900 218 L HN 0.177 8.349 8.230 0.063 0.096 0.440 219 V N -0.326 119.585 119.914 -0.006 0.000 2.220 219 V HA -0.605 3.474 4.120 -0.067 0.000 0.250 219 V C 1.220 177.334 176.094 0.034 0.000 1.056 219 V CA 4.498 66.745 62.300 -0.089 0.000 1.016 219 V CB -0.475 31.142 31.823 -0.345 0.000 0.639 219 V HN -0.434 7.739 8.190 -0.029 0.000 0.446 220 A N -1.381 121.432 122.820 -0.012 0.000 1.873 220 A HA -0.369 4.263 4.320 0.521 0.000 0.218 220 A C 1.617 179.182 177.584 -0.033 0.000 1.193 220 A CA 3.358 55.471 52.037 0.126 0.000 0.629 220 A CB -1.250 17.711 19.000 -0.064 0.000 0.826 220 A HN -0.407 7.566 8.150 -0.150 0.087 0.447 221 A N -2.050 120.712 122.820 -0.097 0.000 2.032 221 A HA -0.380 3.729 4.320 -0.352 0.000 0.221 221 A C 1.920 179.451 177.584 -0.089 0.000 1.165 221 A CA 2.688 54.638 52.037 -0.146 0.000 0.645 221 A CB -0.887 18.112 19.000 -0.002 0.000 0.807 221 A HN -0.384 7.629 8.150 -0.057 0.103 0.453 222 H N 0.410 119.431 119.070 -0.081 0.000 2.317 222 H HA -0.141 4.320 4.556 -0.158 0.000 0.304 222 H C 2.265 177.458 175.328 -0.224 0.000 1.067 222 H CA 3.075 59.043 56.048 -0.134 0.000 1.352 222 H CB 0.732 30.478 29.762 -0.026 0.000 1.398 222 H HN 0.191 8.435 8.280 0.165 0.135 0.510 223 E N 0.075 120.410 120.200 0.225 0.000 2.038 223 E HA -0.360 4.083 4.350 0.156 0.000 0.195 223 E C 2.133 178.736 176.600 0.005 0.000 1.000 223 E CA 2.491 58.984 56.400 0.155 0.000 0.803 223 E CB -0.706 29.160 29.700 0.276 0.000 0.750 223 E HN 0.369 8.789 8.360 0.289 0.113 0.448 224 F N -0.943 118.819 119.950 -0.313 0.000 2.091 224 F HA -0.152 4.133 4.527 -0.403 0.000 0.299 224 F C 2.792 178.194 175.800 -0.663 0.000 1.103 224 F CA 3.815 61.495 58.000 -0.534 0.000 1.228 224 F CB -0.337 38.168 39.000 -0.825 0.000 0.984 224 F HN 0.554 8.933 8.300 0.306 0.104 0.477 225 G N -3.037 105.395 108.800 -0.613 0.000 2.507 225 G HA2 -0.434 2.689 3.960 -1.395 0.000 0.221 225 G HA3 -0.434 3.224 3.960 -0.504 0.000 0.221 225 G C 0.622 175.443 174.900 -0.130 0.000 1.119 225 G CA 2.435 47.124 45.100 -0.684 0.000 0.751 225 G HN -0.015 7.884 8.290 -0.474 0.106 0.574 226 H N 1.059 119.991 119.070 -0.230 0.000 2.284 226 H HA 0.312 4.910 4.556 -0.153 -0.133 0.314 226 H C 2.088 177.347 175.328 -0.115 0.000 1.058 226 H CA 0.503 56.458 56.048 -0.155 0.000 1.394 226 H CB 0.451 30.139 29.762 -0.123 0.000 1.431 226 H HN -0.296 7.762 8.280 -0.112 0.156 0.537 227 S N -1.171 114.524 115.700 -0.009 0.000 2.409 227 S HA -0.448 4.166 4.470 -0.014 -0.152 0.237 227 S C 1.555 176.108 174.600 -0.078 0.000 1.060 227 S CA 2.703 60.841 58.200 -0.103 0.000 1.052 227 S CB 0.430 63.431 63.200 -0.331 0.000 0.871 227 S HN 0.050 8.363 8.310 0.004 0.000 0.465 228 L N -1.743 119.424 121.223 -0.093 0.000 2.357 228 L HA 0.113 4.518 4.340 0.108 0.000 0.211 228 L C 0.060 177.169 176.870 0.398 0.000 1.075 228 L CA 1.177 56.077 54.840 0.100 0.000 0.830 228 L CB 0.484 42.528 42.059 -0.025 0.000 0.996 228 L HN -0.116 7.983 8.230 -0.191 0.016 0.467 229 G N -2.798 106.195 108.800 0.322 0.000 2.670 229 G HA2 -0.048 4.202 3.960 0.484 0.000 0.215 229 G HA3 -0.048 4.273 3.960 0.320 -0.169 0.215 229 G C -1.245 173.701 174.900 0.077 0.000 1.359 229 G CA 0.892 46.193 45.100 0.335 0.000 0.897 229 G HN -0.673 7.521 8.290 0.125 0.171 0.552 230 L N -6.537 114.690 121.223 0.008 0.000 3.140 230 L HA 0.203 4.513 4.340 -0.050 0.000 0.297 230 L C -0.807 175.921 176.870 -0.237 0.000 0.958 230 L CA -0.882 53.914 54.840 -0.075 0.000 1.030 230 L CB 0.085 42.116 42.059 -0.047 0.000 1.612 230 L HN -0.907 7.338 8.230 0.025 0.000 0.363 231 D N -1.278 119.018 120.400 -0.175 0.000 2.230 231 D HA -0.276 4.248 4.640 -0.194 0.000 0.189 231 D C -0.029 176.009 176.300 -0.437 0.000 1.006 231 D CA 3.380 57.262 54.000 -0.197 0.000 0.853 231 D CB 0.290 41.071 40.800 -0.032 0.000 0.959 231 D HN 0.319 8.632 8.370 -0.094 0.000 0.449 232 H N -6.173 112.768 119.070 -0.214 0.000 2.863 232 H HA 0.040 4.563 4.556 -0.055 0.000 0.274 232 H C -1.867 173.488 175.328 0.046 0.000 1.457 232 H CA -0.207 55.799 56.048 -0.071 0.000 1.151 232 H CB 3.479 33.256 29.762 0.024 0.000 1.844 232 H HN -0.600 7.673 8.280 -0.011 0.000 0.562 233 S N -1.686 114.162 115.700 0.247 0.000 2.949 233 S HA 0.094 4.640 4.470 0.126 0.000 0.136 233 S C -1.919 172.730 174.600 0.082 0.000 0.855 233 S CA 0.495 58.776 58.200 0.134 0.000 0.869 233 S CB 0.952 64.215 63.200 0.104 0.000 1.577 233 S HN 0.113 8.636 8.310 0.355 0.000 0.602 234 K N -0.319 120.131 120.400 0.083 0.000 2.788 234 K HA 0.211 4.654 4.320 -0.027 -0.139 0.190 234 K C -0.715 175.924 176.600 0.064 0.000 1.143 234 K CA -0.082 56.199 56.287 -0.010 0.000 1.099 234 K CB 0.289 32.658 32.500 -0.219 0.000 0.767 234 K HN -0.404 7.929 8.250 0.138 0.000 0.466 235 D N 2.136 122.587 120.400 0.084 0.000 2.248 235 D HA -0.243 4.459 4.640 0.104 0.000 0.189 235 D C -0.044 176.318 176.300 0.105 0.000 1.011 235 D CA 3.158 57.213 54.000 0.091 0.000 0.868 235 D CB -1.360 39.477 40.800 0.061 0.000 0.931 235 D HN 0.416 8.836 8.370 0.082 0.000 0.449 236 P HA 0.048 4.523 4.420 0.091 0.000 0.216 236 P C -1.115 176.275 177.300 0.151 0.000 1.154 236 P CA 0.200 63.358 63.100 0.096 0.000 0.857 236 P CB 1.129 32.867 31.700 0.064 0.000 0.787 237 G N -2.514 106.369 108.800 0.138 0.000 1.974 237 G HA2 -0.012 4.234 3.960 0.477 0.000 0.303 237 G HA3 -0.012 4.095 3.960 0.246 0.000 0.303 237 G C -2.864 172.055 174.900 0.031 0.000 2.080 237 G CA 0.213 45.454 45.100 0.235 0.000 0.896 237 G HN -0.338 7.999 8.290 0.079 0.000 0.514 238 A N 3.390 125.984 122.820 -0.376 0.000 2.593 238 A HA 0.412 4.687 4.320 -0.137 -0.037 0.290 238 A C -1.999 175.050 177.584 -0.891 0.000 1.126 238 A CA -1.259 50.533 52.037 -0.409 0.000 0.695 238 A CB 3.605 22.461 19.000 -0.241 0.000 1.290 238 A HN 0.096 7.760 8.150 -0.811 0.000 0.414 239 L N 1.144 122.168 121.223 -0.332 0.000 2.697 239 L HA 0.026 4.466 4.340 0.167 0.000 0.239 239 L C -1.396 175.041 176.870 -0.723 0.000 1.430 239 L CA 0.617 55.346 54.840 -0.185 0.000 1.193 239 L CB -1.075 41.011 42.059 0.046 0.000 1.516 239 L HN 0.068 8.449 8.230 -0.136 -0.233 0.439 240 M N -2.915 116.267 119.600 -0.697 0.000 1.957 240 M HA 0.154 3.822 4.480 -1.353 0.000 0.281 240 M C -0.450 176.220 176.300 0.616 0.000 1.076 240 M CA -0.844 54.246 55.300 -0.349 0.000 1.083 240 M CB 1.862 34.476 32.600 0.024 0.000 1.933 240 M HN 0.139 7.598 8.290 -1.240 0.087 0.667 241 F N -1.169 119.081 119.950 0.500 0.000 2.587 241 F HA 0.012 4.701 4.527 0.271 0.000 0.319 241 F C -1.042 174.999 175.800 0.402 0.000 1.253 241 F CA -3.722 54.499 58.000 0.368 0.000 1.345 241 F CB -2.318 36.825 39.000 0.237 0.000 1.172 241 F HN -0.798 6.902 8.300 -1.000 0.000 0.588 242 P HA -0.187 4.437 4.420 0.341 0.000 0.234 242 P C -1.692 175.810 177.300 0.337 0.000 1.167 242 P CA 0.680 63.991 63.100 0.352 0.000 0.763 242 P CB 0.278 32.111 31.700 0.222 0.000 0.835 243 I N -2.738 117.951 120.570 0.198 0.000 2.428 243 I HA -0.022 4.179 4.170 0.052 0.000 0.296 243 I C -1.688 174.488 176.117 0.098 0.000 0.985 243 I CA -1.373 59.884 61.300 -0.071 0.000 1.260 243 I CB 2.035 39.729 38.000 -0.510 0.000 1.389 243 I HN -0.817 7.438 8.210 0.207 0.079 0.484 244 Y N 2.247 122.580 120.300 0.055 0.000 2.435 244 Y HA 0.175 4.981 4.550 0.427 0.000 0.270 244 Y C -0.047 175.930 175.900 0.129 0.000 1.093 244 Y CA -1.220 57.007 58.100 0.212 0.000 1.226 244 Y CB 0.545 39.130 38.460 0.207 0.000 1.289 244 Y HN 0.105 7.986 8.280 -0.664 0.000 0.529 245 T N 2.554 116.703 114.554 -0.675 0.000 2.276 245 T HA -0.591 3.430 4.350 -0.548 0.000 0.194 245 T C 0.686 175.372 174.700 -0.023 0.000 1.588 245 T CA 2.229 64.095 62.100 -0.389 0.000 0.984 245 T CB -0.156 68.540 68.868 -0.285 0.000 0.784 245 T HN -0.265 7.189 8.240 -1.310 0.000 0.455 246 Y N 3.273 123.568 120.300 -0.008 0.000 2.605 246 Y HA -0.095 4.508 4.550 0.088 0.000 0.336 246 Y C -0.247 175.761 175.900 0.180 0.000 1.111 246 Y CA -0.086 58.072 58.100 0.097 0.000 1.422 246 Y CB -0.107 38.416 38.460 0.105 0.000 1.193 246 Y HN -0.334 8.083 8.280 0.229 0.000 0.526 247 T N 7.364 121.703 114.554 -0.357 0.000 2.680 247 T HA -0.109 4.169 4.350 -0.120 0.000 0.314 247 T C 1.618 175.874 174.700 -0.741 0.000 1.045 247 T CA 0.308 62.214 62.100 -0.323 0.000 1.025 247 T CB 0.799 69.626 68.868 -0.069 0.000 1.000 247 T HN 0.004 8.176 8.240 -0.113 0.000 0.535 248 G N 0.601 109.237 108.800 -0.273 0.000 2.507 248 G HA2 -0.347 3.532 3.960 -0.136 0.000 0.221 248 G HA3 -0.347 3.615 3.960 0.003 0.000 0.221 248 G C -0.525 174.277 174.900 -0.164 0.000 1.119 248 G CA 2.230 47.230 45.100 -0.167 0.000 0.751 248 G HN 0.594 8.853 8.290 -0.052 0.000 0.574 249 K N -2.548 117.767 120.400 -0.141 0.000 3.394 249 K HA 0.175 4.628 4.320 0.221 0.000 0.175 249 K C -1.139 175.519 176.600 0.098 0.000 1.047 249 K CA -0.690 55.628 56.287 0.051 0.000 0.814 249 K CB 0.601 33.097 32.500 -0.006 0.000 0.803 249 K HN -0.392 7.752 8.250 -0.141 0.021 0.522 250 S N 0.168 115.938 115.700 0.117 0.000 2.572 250 S HA 0.095 4.643 4.470 0.130 0.000 0.228 250 S C -0.108 174.741 174.600 0.415 0.000 0.963 250 S CA 1.295 59.617 58.200 0.202 0.000 0.939 250 S CB 0.733 64.010 63.200 0.127 0.000 0.804 250 S HN -0.395 7.851 8.310 -0.108 0.000 0.480 251 H N -1.407 117.926 119.070 0.437 0.000 1.828 251 H HA 0.082 4.797 4.556 0.264 0.000 0.120 251 H C -1.584 174.013 175.328 0.448 0.000 1.214 251 H CA 0.943 57.211 56.048 0.368 0.000 0.860 251 H CB 1.201 31.172 29.762 0.347 0.000 0.458 251 H HN -0.051 8.524 8.280 0.626 0.080 0.226 252 F N -3.068 117.064 119.950 0.304 0.000 3.132 252 F HA 0.045 4.663 4.527 0.153 0.000 0.331 252 F C -1.402 174.318 175.800 -0.134 0.000 1.108 252 F CA -0.562 57.495 58.000 0.096 0.000 0.858 252 F CB 1.769 40.809 39.000 0.066 0.000 1.420 252 F HN -0.508 8.097 8.300 0.509 0.000 0.454 253 M N 2.633 122.106 119.600 -0.212 0.000 3.484 253 M HA 0.055 4.534 4.480 -0.003 0.000 0.196 253 M C -0.955 175.322 176.300 -0.038 0.000 1.359 253 M CA 0.517 55.763 55.300 -0.089 0.000 1.510 253 M CB -2.173 30.355 32.600 -0.120 0.000 1.284 253 M HN 0.337 8.146 8.290 -0.802 0.000 0.463 254 L N 1.828 122.918 121.223 -0.221 0.000 2.034 254 L HA -0.201 4.138 4.340 -0.003 0.000 0.217 254 L C 0.006 176.875 176.870 -0.002 0.000 1.077 254 L CA 4.830 59.601 54.840 -0.115 0.000 0.769 254 L CB -2.760 39.125 42.059 -0.290 0.000 0.890 254 L HN 0.315 8.117 8.230 -0.541 0.103 0.435 255 P HA 0.177 4.830 4.420 0.094 -0.177 0.238 255 P C -0.495 176.837 177.300 0.053 0.000 1.714 255 P CA -0.673 62.479 63.100 0.087 0.000 0.908 255 P CB -2.318 29.481 31.700 0.165 0.000 1.893 256 D N 1.883 122.314 120.400 0.051 0.000 2.190 256 D HA -0.417 4.250 4.640 0.045 0.000 0.200 256 D C 1.695 178.018 176.300 0.038 0.000 0.992 256 D CA 4.331 58.360 54.000 0.048 0.000 0.854 256 D CB -0.425 40.409 40.800 0.056 0.000 0.936 256 D HN 0.454 8.756 8.370 0.055 0.100 0.462 257 D N -1.310 119.108 120.400 0.029 0.000 2.133 257 D HA -0.358 4.300 4.640 0.030 0.000 0.195 257 D C 1.176 177.495 176.300 0.032 0.000 0.997 257 D CA 4.090 58.103 54.000 0.022 0.000 0.840 257 D CB -0.001 40.799 40.800 0.001 0.000 0.947 257 D HN -0.570 7.793 8.370 0.031 0.026 0.452 258 D N -1.911 118.505 120.400 0.026 0.000 2.213 258 D HA -0.144 4.557 4.640 0.103 0.000 0.205 258 D C 2.341 178.700 176.300 0.098 0.000 0.961 258 D CA 2.378 56.426 54.000 0.079 0.000 0.853 258 D CB 0.335 41.162 40.800 0.046 0.000 0.967 258 D HN -0.426 7.848 8.370 0.003 0.098 0.496 259 V N 1.537 121.490 119.914 0.064 0.000 2.222 259 V HA -0.509 3.621 4.120 0.017 0.000 0.240 259 V C 1.822 177.916 176.094 0.001 0.000 1.040 259 V CA 3.905 66.221 62.300 0.027 0.000 0.988 259 V CB -0.410 31.427 31.823 0.024 0.000 0.633 259 V HN -0.418 7.720 8.190 0.059 0.087 0.452 260 Q N -0.653 119.155 119.800 0.014 0.000 2.124 260 Q HA -0.360 3.980 4.340 -0.001 0.000 0.202 260 Q C 2.514 178.528 176.000 0.023 0.000 0.977 260 Q CA 3.660 59.471 55.803 0.012 0.000 0.850 260 Q CB -0.377 28.374 28.738 0.021 0.000 0.901 260 Q HN -0.095 8.189 8.270 0.023 0.000 0.429 261 G N -1.032 107.791 108.800 0.039 0.000 2.672 261 G HA2 -0.328 3.659 3.960 0.045 0.000 0.218 261 G HA3 -0.328 3.873 3.960 0.067 -0.202 0.218 261 G C 1.384 176.327 174.900 0.072 0.000 1.238 261 G CA 2.291 47.424 45.100 0.055 0.000 0.791 261 G HN -0.406 7.825 8.290 0.039 0.082 0.606 262 I N 0.101 120.729 120.570 0.096 0.000 2.761 262 I HA -0.045 4.235 4.170 0.183 0.000 0.261 262 I C 1.584 177.721 176.117 0.033 0.000 1.198 262 I CA 1.293 62.674 61.300 0.135 0.000 1.482 262 I CB -1.020 37.114 38.000 0.225 0.000 1.100 262 I HN -0.613 7.657 8.210 0.100 0.000 0.445 263 Q N 1.903 121.683 119.800 -0.032 0.000 2.291 263 Q HA -0.287 4.025 4.340 -0.105 -0.035 0.205 263 Q C 1.670 177.674 176.000 0.006 0.000 0.970 263 Q CA 3.146 58.917 55.803 -0.052 0.000 0.876 263 Q CB -0.667 28.039 28.738 -0.053 0.000 0.935 263 Q HN -0.009 8.119 8.270 -0.022 0.129 0.455 264 S N -1.610 114.109 115.700 0.032 0.000 2.506 264 S HA -0.021 4.472 4.470 0.039 0.000 0.230 264 S C 1.791 176.433 174.600 0.070 0.000 1.066 264 S CA 1.632 59.859 58.200 0.044 0.000 0.940 264 S CB 0.500 63.720 63.200 0.034 0.000 0.818 264 S HN -0.245 7.933 8.310 0.034 0.153 0.518 265 L N 1.217 122.485 121.223 0.076 0.000 2.068 265 L HA -0.112 4.270 4.340 0.070 0.000 0.204 265 L C 0.978 177.926 176.870 0.129 0.000 1.076 265 L CA 2.168 57.052 54.840 0.074 0.000 0.753 265 L CB 0.264 42.340 42.059 0.029 0.000 0.910 265 L HN -0.222 8.051 8.230 0.071 0.000 0.439 266 Y N -2.537 117.813 120.300 0.084 0.000 2.546 266 Y HA -0.105 4.527 4.550 0.136 0.000 0.287 266 Y C 1.350 177.281 175.900 0.051 0.000 1.158 266 Y CA 0.058 58.218 58.100 0.099 0.000 1.307 266 Y CB 0.036 38.570 38.460 0.124 0.000 1.036 266 Y HN -0.509 7.805 8.280 0.239 0.109 0.532 267 G N -0.164 108.752 108.800 0.193 0.000 2.942 267 G HA2 -0.269 3.721 3.960 0.050 0.000 0.199 267 G HA3 -0.269 3.732 3.960 0.069 0.000 0.199 267 G C -2.453 172.514 174.900 0.112 0.000 1.440 267 G CA 0.633 45.791 45.100 0.097 0.000 0.815 267 G HN -0.535 7.797 8.290 0.166 0.057 0.675 268 P HA -0.083 4.375 4.420 0.064 0.000 0.281 268 P C -0.917 176.452 177.300 0.115 0.000 1.252 268 P CA -0.568 62.583 63.100 0.085 0.000 0.778 268 P CB 0.540 32.281 31.700 0.069 0.000 0.895 269 G N 2.031 110.881 108.800 0.084 0.000 2.477 269 G HA2 0.038 4.202 3.960 0.114 0.000 0.304 269 G HA3 0.038 4.027 3.960 0.050 0.000 0.304 269 G C -1.593 173.279 174.900 -0.047 0.000 1.175 269 G CA -1.023 44.111 45.100 0.057 0.000 0.907 269 G HN -0.566 7.760 8.290 0.060 0.000 0.509 270 D N -0.137 120.124 120.400 -0.232 0.000 3.105 270 D HA 0.048 4.587 4.640 -0.169 0.000 0.291 270 D C 0.704 176.712 176.300 -0.486 0.000 1.218 270 D CA 0.588 54.359 54.000 -0.382 0.000 1.029 270 D CB 1.553 41.936 40.800 -0.694 0.000 1.207 270 D HN 0.377 8.432 8.370 -0.302 0.134 0.437 271 E N -2.421 117.333 120.200 -0.742 0.000 2.604 271 E HA -0.307 3.713 4.350 -0.550 0.000 0.255 271 E C -1.727 174.636 176.600 -0.396 0.000 1.164 271 E CA 0.843 56.940 56.400 -0.504 0.000 0.737 271 E CB -0.544 29.002 29.700 -0.258 0.000 1.317 271 E HN -0.313 7.403 8.360 -1.074 0.000 0.417 272 D N -1.928 118.190 120.400 -0.470 0.000 2.575 272 D HA 0.322 4.860 4.640 -0.170 0.000 0.250 272 D C -2.073 174.138 176.300 -0.148 0.000 1.279 272 D CA -2.319 51.546 54.000 -0.226 0.000 0.925 272 D CB 1.607 42.323 40.800 -0.140 0.000 1.261 272 D HN -0.475 7.421 8.370 -0.734 0.034 0.567 273 P HA -0.110 4.397 4.420 0.145 0.000 0.249 273 P C -0.658 176.680 177.300 0.062 0.000 1.737 273 P CA -0.299 62.830 63.100 0.048 0.000 1.128 273 P CB -1.189 30.530 31.700 0.032 0.000 1.942 274 N N 0.000 118.756 118.700 0.093 0.000 1.763 274 N HA 0.000 4.786 4.740 0.077 0.000 0.220 274 N CA 0.000 53.089 53.050 0.066 0.000 0.885 274 N CB 0.000 38.521 38.487 0.057 0.000 1.341 274 N HN 0.000 8.432 8.380 0.145 0.035 0.667