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 2hst_1_A DATA FIRST_RESID 140 DATA SEQUENCE LSDDSKFGFI VIDGSGALFG TLQGNTREVL HKFTVDLPKK HGRGGQSALR DATA SEQUENCE FARLRMEKRH NYVRKVAETA VQLFISGDKV NVAGLVLAGS ADFKTELSQS DATA SEQUENCE DMFDQRLQSK VLKLVDISYG GENGFNQAIE LSTEVL 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 140 L HA 0.000 4.349 4.340 0.015 0.000 0.249 140 L C 0.000 176.887 176.870 0.028 0.000 1.165 140 L CA 0.000 54.853 54.840 0.021 0.000 0.813 140 L CB 0.000 42.069 42.059 0.017 0.000 0.961 141 S N -0.124 115.596 115.700 0.032 0.000 2.569 141 S HA 0.171 4.660 4.470 0.032 0.000 0.280 141 S C -0.691 173.935 174.600 0.043 0.000 1.111 141 S CA -0.486 57.733 58.200 0.033 0.000 0.887 141 S CB 1.978 65.193 63.200 0.025 0.000 1.095 141 S HN -0.061 8.269 8.310 0.033 0.000 0.476 142 D N 0.711 121.136 120.400 0.042 0.000 2.772 142 D HA -0.276 4.388 4.640 0.039 0.000 0.233 142 D C -1.499 174.842 176.300 0.069 0.000 1.143 142 D CA 0.896 54.923 54.000 0.046 0.000 0.700 142 D CB 0.018 40.843 40.800 0.041 0.000 1.076 142 D HN 0.264 8.655 8.370 0.036 0.000 0.430 143 D N -1.413 119.034 120.400 0.080 0.000 2.339 143 D HA 0.002 4.744 4.640 0.169 0.000 0.245 143 D C -0.681 175.684 176.300 0.107 0.000 1.115 143 D CA 0.909 54.986 54.000 0.128 0.000 0.917 143 D CB 1.041 41.917 40.800 0.126 0.000 1.192 143 D HN -0.022 8.378 8.370 0.066 0.010 0.428 144 S N -0.023 115.762 115.700 0.142 0.000 2.570 144 S HA 0.088 4.538 4.470 -0.033 0.000 0.286 144 S C -1.294 173.182 174.600 -0.206 0.000 1.099 144 S CA -1.084 57.082 58.200 -0.056 0.000 0.913 144 S CB 2.786 65.887 63.200 -0.165 0.000 1.085 144 S HN -0.165 8.337 8.310 0.321 0.000 0.480 145 K N 4.229 124.494 120.400 -0.226 0.000 2.401 145 K HA -0.041 4.429 4.320 0.066 -0.111 0.278 145 K C -1.235 175.113 176.600 -0.421 0.000 1.018 145 K CA 0.716 56.923 56.287 -0.134 0.000 0.981 145 K CB 0.733 33.217 32.500 -0.027 0.000 0.933 145 K HN 0.322 8.482 8.250 -0.149 0.000 0.477 146 F N 4.237 124.270 119.950 0.137 0.000 2.529 146 F HA 0.419 5.108 4.527 0.078 -0.115 0.320 146 F C -0.100 175.829 175.800 0.215 0.000 1.118 146 F CA -1.447 56.632 58.000 0.130 0.000 0.915 146 F CB 3.848 42.921 39.000 0.121 0.000 1.161 146 F HN 0.941 9.331 8.300 0.339 0.114 0.445 147 G N 1.035 109.999 108.800 0.273 0.000 2.569 147 G HA2 0.276 4.589 3.960 0.588 0.000 0.249 147 G HA3 0.276 4.184 3.960 -0.086 0.000 0.249 147 G C -2.191 172.932 174.900 0.371 0.000 1.216 147 G CA -0.299 44.989 45.100 0.314 0.000 0.845 147 G HN 0.316 8.671 8.290 0.108 0.000 0.568 148 F N 0.997 121.132 119.950 0.308 0.000 2.557 148 F HA 0.440 5.212 4.527 0.135 -0.164 0.316 148 F C -1.910 173.946 175.800 0.094 0.000 1.141 148 F CA -0.553 57.578 58.000 0.217 0.000 0.922 148 F CB 4.640 43.860 39.000 0.366 0.000 1.194 148 F HN 0.293 9.003 8.300 0.683 0.000 0.443 149 I N 5.036 125.527 120.570 -0.131 0.000 2.382 149 I HA 0.180 3.878 4.170 -0.786 0.000 0.285 149 I C -1.785 174.109 176.117 -0.371 0.000 1.007 149 I CA -0.794 60.236 61.300 -0.451 0.000 1.142 149 I CB 2.070 39.835 38.000 -0.391 0.000 1.289 149 I HN 0.746 8.756 8.210 -0.333 0.000 0.453 150 V N 8.787 128.451 119.914 -0.416 0.000 2.364 150 V HA 0.394 4.662 4.120 -0.105 -0.210 0.272 150 V C -1.323 174.637 176.094 -0.224 0.000 1.036 150 V CA -0.396 61.780 62.300 -0.206 0.000 0.880 150 V CB 0.956 32.695 31.823 -0.140 0.000 0.991 150 V HN 0.105 7.976 8.190 -0.531 0.000 0.460 151 I N 9.117 129.617 120.570 -0.118 0.000 2.436 151 I HA 0.269 4.488 4.170 0.081 0.000 0.289 151 I C -2.652 173.412 176.117 -0.088 0.000 1.010 151 I CA -1.730 59.559 61.300 -0.018 0.000 1.098 151 I CB 2.747 40.764 38.000 0.028 0.000 1.266 151 I HN 0.373 8.524 8.210 -0.098 0.000 0.434 152 D N 6.646 127.010 120.400 -0.060 0.000 2.661 152 D HA 0.428 4.925 4.640 -0.239 0.000 0.228 152 D C -0.190 175.978 176.300 -0.220 0.000 1.183 152 D CA -0.938 52.961 54.000 -0.169 0.000 0.844 152 D CB 4.670 45.360 40.800 -0.183 0.000 1.555 152 D HN -0.495 7.905 8.370 0.050 0.000 0.453 153 G N -0.459 108.126 108.800 -0.359 0.000 2.432 153 G HA2 -0.271 3.111 3.960 -0.963 0.000 0.219 153 G HA3 -0.271 3.436 3.960 -0.421 0.000 0.219 153 G C -0.041 174.482 174.900 -0.629 0.000 1.135 153 G CA 1.684 46.424 45.100 -0.600 0.000 0.767 153 G HN 0.489 8.598 8.290 -0.301 0.000 0.550 154 S N -0.046 115.442 115.700 -0.354 0.000 2.143 154 S HA 0.138 4.445 4.470 -0.272 0.000 0.188 154 S C -0.439 174.052 174.600 -0.182 0.000 1.431 154 S CA -1.248 56.805 58.200 -0.245 0.000 1.253 154 S CB -0.234 62.871 63.200 -0.158 0.000 1.137 154 S HN -0.587 7.552 8.310 -0.285 0.000 0.457 155 G N -0.744 107.939 108.800 -0.194 0.000 2.428 155 G HA2 -0.220 3.702 3.960 -0.101 0.000 0.681 155 G HA3 -0.220 3.651 3.960 -0.186 -0.023 0.681 155 G C -3.105 171.606 174.900 -0.315 0.000 1.340 155 G CA -0.210 44.775 45.100 -0.193 0.000 0.915 155 G HN -0.873 7.215 8.290 -0.253 0.051 0.645 156 A N -1.179 121.177 122.820 -0.774 0.000 2.574 156 A HA 0.373 4.477 4.320 -0.359 0.000 0.297 156 A C -3.054 173.953 177.584 -0.962 0.000 1.062 156 A CA -0.676 50.926 52.037 -0.725 0.000 0.686 156 A CB 3.621 22.452 19.000 -0.281 0.000 1.285 156 A HN -0.024 7.423 8.150 -1.173 0.000 0.403 157 L N 0.058 121.076 121.223 -0.342 0.000 2.333 157 L HA 0.415 4.676 4.340 -0.133 0.000 0.280 157 L C -2.631 174.278 176.870 0.064 0.000 1.004 157 L CA -0.756 53.985 54.840 -0.165 0.000 0.820 157 L CB 3.188 45.079 42.059 -0.280 0.000 1.247 157 L HN -0.157 7.924 8.230 -0.250 0.000 0.416 158 F N 5.019 124.977 119.950 0.013 0.000 2.375 158 F HA 0.499 5.102 4.527 0.127 0.000 0.361 158 F C -0.546 175.269 175.800 0.025 0.000 1.117 158 F CA -1.588 56.468 58.000 0.092 0.000 1.037 158 F CB 2.074 41.178 39.000 0.174 0.000 1.192 158 F HN 0.065 8.653 8.300 0.479 0.000 0.452 159 G N 2.117 110.966 108.800 0.082 0.000 2.820 159 G HA2 0.772 4.812 3.960 0.132 0.000 0.291 159 G HA3 0.772 4.658 3.960 -0.125 0.000 0.291 159 G C -2.063 173.157 174.900 0.533 0.000 1.323 159 G CA -1.620 43.583 45.100 0.171 0.000 1.055 159 G HN -0.004 8.278 8.290 -0.013 0.000 0.520 160 T N -0.418 114.472 114.554 0.561 0.000 2.883 160 T HA 0.508 5.379 4.350 0.585 -0.171 0.301 160 T C -2.249 172.663 174.700 0.354 0.000 1.158 160 T CA -0.518 61.877 62.100 0.492 0.000 1.007 160 T CB 3.949 73.045 68.868 0.381 0.000 1.186 160 T HN 0.245 8.860 8.240 0.625 0.000 0.499 161 L N 3.603 125.040 121.223 0.357 0.000 2.349 161 L HA 0.454 4.848 4.340 0.090 0.000 0.278 161 L C -2.743 174.302 176.870 0.292 0.000 0.996 161 L CA -1.333 53.643 54.840 0.227 0.000 0.825 161 L CB 3.239 45.437 42.059 0.230 0.000 1.243 161 L HN 1.350 9.718 8.230 0.454 0.134 0.412 162 Q N 3.723 123.638 119.800 0.192 0.000 2.310 162 Q HA 0.516 5.031 4.340 0.291 0.000 0.270 162 Q C -0.047 176.039 176.000 0.142 0.000 1.025 162 Q CA -2.371 53.549 55.803 0.196 0.000 0.772 162 Q CB 2.531 31.349 28.738 0.133 0.000 1.253 162 Q HN 0.198 8.541 8.270 0.122 0.000 0.450 163 G N 6.230 115.132 108.800 0.170 0.000 2.611 163 G HA2 -0.582 3.493 3.960 0.109 0.000 0.301 163 G HA3 -0.582 3.481 3.960 0.082 -0.054 0.301 163 G C -1.007 173.925 174.900 0.054 0.000 1.233 163 G CA 1.357 46.518 45.100 0.102 0.000 0.993 163 G HN 0.313 8.760 8.290 0.262 0.000 0.553 164 N N 3.993 122.710 118.700 0.027 0.000 2.270 164 N HA 0.051 4.782 4.740 -0.014 0.000 0.198 164 N C -0.229 175.272 175.510 -0.015 0.000 1.117 164 N CA -0.004 53.045 53.050 -0.003 0.000 0.845 164 N CB 0.914 39.397 38.487 -0.006 0.000 0.980 164 N HN 0.179 8.578 8.380 0.032 0.000 0.486 165 T N 1.542 116.098 114.554 0.004 0.000 2.952 165 T HA 0.289 4.625 4.350 -0.022 0.000 0.286 165 T C -1.832 172.862 174.700 -0.010 0.000 1.024 165 T CA -1.042 61.056 62.100 -0.004 0.000 1.029 165 T CB 2.157 71.036 68.868 0.019 0.000 1.094 165 T HN -0.085 8.097 8.240 0.027 0.074 0.515 166 R N 2.099 122.585 120.500 -0.023 0.000 2.740 166 R HA 0.512 4.840 4.340 -0.021 0.000 0.282 166 R C -1.174 175.169 176.300 0.071 0.000 0.969 166 R CA -1.131 54.950 56.100 -0.031 0.000 0.918 166 R CB 2.568 32.754 30.300 -0.190 0.000 1.175 166 R HN 0.210 8.467 8.270 -0.021 0.000 0.464 167 E N 2.523 122.821 120.200 0.164 0.000 2.393 167 E HA 0.353 4.799 4.350 0.160 0.000 0.273 167 E C -2.087 174.691 176.600 0.296 0.000 0.918 167 E CA -1.275 55.244 56.400 0.199 0.000 0.773 167 E CB 4.562 34.358 29.700 0.160 0.000 1.275 167 E HN 0.149 8.621 8.360 0.185 0.000 0.451 168 V N 1.556 121.594 119.914 0.206 0.000 2.459 168 V HA 0.118 4.317 4.120 0.131 0.000 0.295 168 V C -0.880 175.294 176.094 0.134 0.000 1.029 168 V CA -0.528 61.860 62.300 0.147 0.000 0.874 168 V CB 0.188 32.066 31.823 0.093 0.000 0.985 168 V HN 0.434 8.722 8.190 0.163 0.000 0.438 169 L N 8.055 129.366 121.223 0.146 0.000 2.349 169 L HA 0.158 4.582 4.340 0.139 0.000 0.200 169 L C -0.226 176.826 176.870 0.303 0.000 1.064 169 L CA 1.219 56.154 54.840 0.159 0.000 0.821 169 L CB 1.119 43.230 42.059 0.086 0.000 1.027 169 L HN 0.410 8.722 8.230 0.137 0.000 0.476 170 H N -3.895 115.215 119.070 0.067 0.000 3.042 170 H HA 0.194 4.787 4.556 0.061 0.000 0.346 170 H C -2.044 173.388 175.328 0.174 0.000 1.294 170 H CA -0.547 55.559 56.048 0.097 0.000 1.141 170 H CB 3.865 33.661 29.762 0.056 0.000 1.872 170 H HN -0.539 7.890 8.280 0.249 0.000 0.541 171 K N 0.289 120.776 120.400 0.146 0.000 2.469 171 K HA 0.327 4.714 4.320 0.112 0.000 0.254 171 K C -1.883 174.888 176.600 0.284 0.000 0.939 171 K CA -1.086 55.278 56.287 0.129 0.000 0.812 171 K CB 3.124 35.615 32.500 -0.015 0.000 1.301 171 K HN 0.088 8.302 8.250 -0.059 0.000 0.433 172 F N -3.174 116.780 119.950 0.007 0.000 2.741 172 F HA 0.402 4.917 4.527 -0.021 0.000 0.313 172 F C -2.050 173.760 175.800 0.015 0.000 1.153 172 F CA -0.671 57.333 58.000 0.007 0.000 0.931 172 F CB 1.914 40.930 39.000 0.026 0.000 1.335 172 F HN 0.075 8.191 8.300 -0.306 0.000 0.460 173 T N -1.349 113.331 114.554 0.210 0.000 2.841 173 T HA 0.167 4.527 4.350 0.018 0.000 0.285 173 T C -1.523 173.289 174.700 0.187 0.000 0.991 173 T CA -1.340 60.825 62.100 0.108 0.000 0.966 173 T CB 2.136 71.035 68.868 0.052 0.000 0.962 173 T HN 0.085 8.517 8.240 0.320 0.000 0.438 174 V N 4.191 124.200 119.914 0.157 0.000 2.540 174 V HA 0.132 4.340 4.120 0.147 0.000 0.302 174 V C -1.378 174.739 176.094 0.038 0.000 1.035 174 V CA -1.933 60.456 62.300 0.148 0.000 0.873 174 V CB 2.886 34.866 31.823 0.263 0.000 0.992 174 V HN 0.236 8.481 8.190 0.092 0.000 0.428 175 D N 7.235 127.656 120.400 0.035 0.000 2.325 175 D HA 0.097 4.710 4.640 -0.045 0.000 0.251 175 D C 0.149 176.434 176.300 -0.025 0.000 1.196 175 D CA 0.132 54.126 54.000 -0.010 0.000 0.866 175 D CB -0.010 40.799 40.800 0.016 0.000 1.101 175 D HN 0.092 8.497 8.370 0.059 0.000 0.476 176 L N 5.129 126.304 121.223 -0.081 0.000 2.553 176 L HA 0.113 4.420 4.340 -0.055 0.000 0.185 176 L C -1.395 175.443 176.870 -0.053 0.000 1.137 176 L CA -0.835 53.951 54.840 -0.090 0.000 0.919 176 L CB -1.464 40.496 42.059 -0.165 0.000 1.560 176 L HN 0.014 8.176 8.230 -0.112 0.000 0.515 177 P HA -0.184 4.222 4.420 -0.023 0.000 0.276 177 P C -1.088 176.342 177.300 0.216 0.000 1.202 177 P CA 0.751 63.849 63.100 -0.004 0.000 0.786 177 P CB 0.570 32.031 31.700 -0.399 0.000 0.782 178 K N -1.034 119.525 120.400 0.266 0.000 2.057 178 K HA -0.338 4.068 4.320 0.143 0.000 0.207 178 K C 0.317 177.039 176.600 0.204 0.000 1.049 178 K CA 2.609 59.021 56.287 0.208 0.000 0.931 178 K CB 0.242 32.836 32.500 0.157 0.000 0.714 178 K HN 0.050 8.442 8.250 0.236 0.000 0.440 179 K N -2.459 118.075 120.400 0.224 0.000 2.298 179 K HA -0.149 4.096 4.320 -0.126 0.000 0.280 179 K C -0.900 175.603 176.600 -0.163 0.000 1.032 179 K CA 0.264 56.392 56.287 -0.265 0.000 0.958 179 K CB -0.132 31.748 32.500 -1.033 0.000 0.978 179 K HN -0.417 8.161 8.250 0.547 0.000 0.472 180 H N 5.504 124.479 119.070 -0.158 0.000 2.551 180 H HA 0.150 4.720 4.556 0.023 0.000 0.238 180 H C -0.012 175.262 175.328 -0.090 0.000 1.345 180 H CA -0.771 55.246 56.048 -0.052 0.000 1.105 180 H CB 0.010 29.776 29.762 0.007 0.000 1.805 180 H HN 0.210 8.491 8.280 0.002 0.000 0.553 181 G N 0.024 108.818 108.800 -0.009 0.000 2.143 181 G HA2 -0.355 3.564 3.960 -0.068 0.000 0.249 181 G HA3 -0.355 3.616 3.960 0.018 0.000 0.249 181 G C -0.589 174.266 174.900 -0.075 0.000 0.981 181 G CA 0.024 45.103 45.100 -0.036 0.000 0.665 181 G HN 0.474 8.647 8.290 -0.195 0.000 0.528 182 R N -0.468 119.970 120.500 -0.104 0.000 2.868 182 R HA 0.227 4.526 4.340 -0.069 0.000 0.289 182 R C -1.499 174.734 176.300 -0.111 0.000 1.443 182 R CA -0.589 55.459 56.100 -0.086 0.000 1.651 182 R CB 0.144 30.410 30.300 -0.058 0.000 1.242 182 R HN -0.220 7.921 8.270 -0.135 0.048 0.621 183 G N -0.915 107.809 108.800 -0.126 0.000 2.428 183 G HA2 0.066 3.977 3.960 -0.081 0.000 0.304 183 G HA3 0.066 3.928 3.960 -0.164 0.000 0.304 183 G C -1.284 173.559 174.900 -0.096 0.000 1.303 183 G CA 0.052 45.080 45.100 -0.120 0.000 0.825 183 G HN -0.537 7.681 8.290 -0.119 0.000 0.484 184 G N -2.510 106.249 108.800 -0.069 0.000 2.432 184 G HA2 -0.107 3.837 3.960 -0.026 0.000 0.219 184 G HA3 -0.107 3.843 3.960 -0.016 0.000 0.219 184 G C 0.262 175.145 174.900 -0.028 0.000 1.135 184 G CA 0.517 45.597 45.100 -0.033 0.000 0.767 184 G HN -0.045 8.205 8.290 -0.066 0.000 0.550 185 Q N 0.731 120.497 119.800 -0.057 0.000 2.304 185 Q HA 0.049 4.426 4.340 0.061 0.000 0.260 185 Q C -0.626 175.350 176.000 -0.039 0.000 0.965 185 Q CA -0.381 55.421 55.803 -0.001 0.000 0.898 185 Q CB 1.129 29.899 28.738 0.055 0.000 1.196 185 Q HN -0.323 7.866 8.270 -0.105 0.018 0.402 186 S N 2.990 118.714 115.700 0.040 0.000 2.560 186 S HA -0.130 4.341 4.470 0.003 0.000 0.284 186 S C 0.946 175.579 174.600 0.055 0.000 1.327 186 S CA 0.410 58.630 58.200 0.033 0.000 1.055 186 S CB 0.680 63.911 63.200 0.052 0.000 0.868 186 S HN 0.178 8.531 8.310 0.070 0.000 0.506 187 A N 5.202 128.039 122.820 0.029 0.000 1.877 187 A HA -0.298 4.045 4.320 0.038 0.000 0.216 187 A C 2.006 179.667 177.584 0.128 0.000 1.186 187 A CA 2.915 54.991 52.037 0.065 0.000 0.620 187 A CB -0.193 18.838 19.000 0.053 0.000 0.822 187 A HN 0.578 8.734 8.150 0.009 0.000 0.443 188 L N -1.885 119.394 121.223 0.093 0.000 2.046 188 L HA -0.255 4.138 4.340 0.089 0.000 0.208 188 L C 2.104 179.033 176.870 0.099 0.000 1.077 188 L CA 2.584 57.476 54.840 0.087 0.000 0.747 188 L CB -0.585 41.509 42.059 0.059 0.000 0.896 188 L HN -0.113 8.159 8.230 0.069 0.000 0.432 189 R N -2.322 118.243 120.500 0.108 0.000 2.189 189 R HA -0.294 4.089 4.340 0.073 0.000 0.223 189 R C 2.288 178.682 176.300 0.158 0.000 1.092 189 R CA 2.541 58.706 56.100 0.108 0.000 0.989 189 R CB -0.723 29.636 30.300 0.097 0.000 0.876 189 R HN -0.395 7.934 8.270 0.098 0.000 0.457 190 F N 0.581 120.534 119.950 0.006 0.000 2.102 190 F HA -0.384 4.144 4.527 0.002 0.000 0.298 190 F C 0.888 176.679 175.800 -0.017 0.000 1.105 190 F CA 2.890 60.888 58.000 -0.003 0.000 1.239 190 F CB -0.056 38.943 39.000 -0.002 0.000 0.991 190 F HN -0.252 8.071 8.300 0.299 0.156 0.474 191 A N -2.555 120.293 122.820 0.046 0.000 1.933 191 A HA -0.440 3.781 4.320 -0.164 0.000 0.218 191 A C 1.412 178.937 177.584 -0.099 0.000 1.175 191 A CA 3.073 55.063 52.037 -0.077 0.000 0.628 191 A CB -0.778 18.206 19.000 -0.026 0.000 0.814 191 A HN -0.100 8.140 8.150 0.150 0.000 0.444 192 R N -1.793 118.682 120.500 -0.042 0.000 2.096 192 R HA -0.231 4.091 4.340 -0.029 0.000 0.235 192 R C 1.727 177.992 176.300 -0.058 0.000 1.127 192 R CA 2.842 58.923 56.100 -0.032 0.000 0.968 192 R CB -0.173 30.128 30.300 0.002 0.000 0.861 192 R HN -0.614 7.646 8.270 0.001 0.010 0.440 193 L N -2.292 118.876 121.223 -0.093 0.000 2.131 193 L HA -0.153 4.151 4.340 -0.061 0.000 0.210 193 L C 1.714 178.474 176.870 -0.182 0.000 1.092 193 L CA 2.535 57.300 54.840 -0.124 0.000 0.759 193 L CB -0.222 41.758 42.059 -0.132 0.000 0.903 193 L HN -0.322 7.747 8.230 -0.078 0.114 0.435 194 R N -1.413 118.931 120.500 -0.260 0.000 2.091 194 R HA -0.406 3.767 4.340 -0.278 0.000 0.238 194 R C 1.573 177.816 176.300 -0.095 0.000 1.136 194 R CA 3.019 58.980 56.100 -0.232 0.000 0.959 194 R CB -0.819 29.331 30.300 -0.250 0.000 0.856 194 R HN -0.655 7.303 8.270 -0.286 0.140 0.437 195 M N -2.628 116.938 119.600 -0.057 0.000 2.254 195 M HA -0.377 4.119 4.480 0.027 0.000 0.252 195 M C 2.659 178.989 176.300 0.050 0.000 1.094 195 M CA 3.167 58.475 55.300 0.013 0.000 1.053 195 M CB -1.469 31.147 32.600 0.025 0.000 1.371 195 M HN -0.197 8.044 8.290 -0.082 0.000 0.405 196 E N 0.370 120.583 120.200 0.021 0.000 2.106 196 E HA -0.287 4.096 4.350 0.054 0.000 0.192 196 E C 2.217 178.872 176.600 0.091 0.000 0.984 196 E CA 2.731 59.157 56.400 0.043 0.000 0.806 196 E CB -0.284 29.422 29.700 0.010 0.000 0.750 196 E HN -0.344 7.956 8.360 -0.014 0.052 0.458 197 K N -2.329 118.107 120.400 0.059 0.000 2.362 197 K HA -0.173 4.220 4.320 0.121 0.000 0.200 197 K C 1.565 178.258 176.600 0.155 0.000 1.046 197 K CA 1.197 57.536 56.287 0.086 0.000 0.952 197 K CB -1.052 31.450 32.500 0.004 0.000 0.753 197 K HN 0.815 8.937 8.250 0.005 0.131 0.466 198 R N -0.615 119.984 120.500 0.166 0.000 2.096 198 R HA -0.310 4.173 4.340 0.238 0.000 0.235 198 R C 1.174 177.681 176.300 0.345 0.000 1.127 198 R CA 2.973 59.227 56.100 0.257 0.000 0.968 198 R CB -0.586 29.853 30.300 0.231 0.000 0.861 198 R HN -0.376 7.772 8.270 0.128 0.199 0.440 199 H N -0.676 118.510 119.070 0.193 0.000 2.319 199 H HA -0.308 4.361 4.556 0.189 0.000 0.299 199 H C 1.779 177.176 175.328 0.115 0.000 1.092 199 H CA 4.344 60.486 56.048 0.157 0.000 1.302 199 H CB -0.283 29.543 29.762 0.107 0.000 1.373 199 H HN -0.467 8.013 8.280 0.351 0.011 0.497 200 N N -1.174 117.538 118.700 0.020 0.000 2.120 200 N HA -0.432 4.134 4.740 -0.291 0.000 0.188 200 N C 2.045 177.511 175.510 -0.074 0.000 1.024 200 N CA 3.470 56.473 53.050 -0.079 0.000 0.852 200 N CB -0.399 38.156 38.487 0.113 0.000 1.003 200 N HN -0.631 7.840 8.380 0.287 0.081 0.424 201 Y N 2.388 122.662 120.300 -0.042 0.000 2.145 201 Y HA -0.401 4.140 4.550 -0.016 0.000 0.286 201 Y C 1.655 177.547 175.900 -0.013 0.000 1.145 201 Y CA 3.523 61.612 58.100 -0.019 0.000 1.148 201 Y CB -0.098 38.359 38.460 -0.005 0.000 0.981 201 Y HN -0.110 8.276 8.280 0.197 0.012 0.507 202 V N 0.167 119.761 119.914 -0.533 0.000 2.343 202 V HA -0.667 2.945 4.120 -0.847 0.000 0.247 202 V C 1.732 177.649 176.094 -0.295 0.000 1.051 202 V CA 4.724 66.730 62.300 -0.490 0.000 1.036 202 V CB -0.306 31.492 31.823 -0.042 0.000 0.654 202 V HN 0.735 8.708 8.190 -0.063 0.180 0.451 203 R N -0.359 119.969 120.500 -0.286 0.000 2.081 203 R HA -0.421 3.856 4.340 -0.104 0.000 0.235 203 R C 1.912 178.102 176.300 -0.184 0.000 1.131 203 R CA 3.962 59.940 56.100 -0.203 0.000 0.960 203 R CB -0.262 29.876 30.300 -0.270 0.000 0.856 203 R HN 0.112 8.157 8.270 -0.373 0.000 0.436 204 K N -0.434 119.835 120.400 -0.219 0.000 2.057 204 K HA -0.303 3.925 4.320 -0.154 0.000 0.207 204 K C 2.358 178.821 176.600 -0.228 0.000 1.049 204 K CA 3.531 59.706 56.287 -0.187 0.000 0.931 204 K CB -0.184 32.239 32.500 -0.130 0.000 0.714 204 K HN -0.103 8.005 8.250 -0.239 -0.001 0.440 205 V N -0.307 119.424 119.914 -0.305 0.000 2.343 205 V HA -0.479 3.514 4.120 -0.213 0.000 0.247 205 V C 1.845 177.881 176.094 -0.097 0.000 1.051 205 V CA 4.239 66.414 62.300 -0.208 0.000 1.036 205 V CB -0.394 31.296 31.823 -0.221 0.000 0.654 205 V HN 0.148 7.875 8.190 -0.452 0.192 0.451 206 A N -0.597 122.206 122.820 -0.029 0.000 1.933 206 A HA -0.316 4.076 4.320 0.120 0.000 0.218 206 A C 1.996 179.473 177.584 -0.178 0.000 1.175 206 A CA 3.435 55.463 52.037 -0.015 0.000 0.628 206 A CB -0.939 18.092 19.000 0.051 0.000 0.814 206 A HN 0.728 8.625 8.150 -0.080 0.204 0.444 207 E N -1.560 118.537 120.200 -0.173 0.000 2.106 207 E HA -0.323 3.923 4.350 -0.172 0.000 0.192 207 E C 2.516 178.984 176.600 -0.221 0.000 0.984 207 E CA 3.021 59.313 56.400 -0.181 0.000 0.806 207 E CB -0.303 29.303 29.700 -0.156 0.000 0.750 207 E HN 0.689 8.722 8.360 -0.159 0.231 0.458 208 T N 2.567 116.951 114.554 -0.283 0.000 2.788 208 T HA -0.383 3.747 4.350 -0.367 0.000 0.268 208 T C 1.570 176.024 174.700 -0.409 0.000 1.044 208 T CA 4.513 66.371 62.100 -0.404 0.000 1.139 208 T CB -0.137 68.380 68.868 -0.585 0.000 0.867 208 T HN 0.075 7.940 8.240 -0.267 0.215 0.454 209 A N 1.203 123.847 122.820 -0.294 0.000 1.902 209 A HA -0.221 4.001 4.320 -0.164 0.000 0.217 209 A C 1.748 179.348 177.584 0.027 0.000 1.181 209 A CA 3.217 55.240 52.037 -0.024 0.000 0.623 209 A CB -0.905 18.316 19.000 0.369 0.000 0.818 209 A HN -0.080 7.831 8.150 -0.247 0.091 0.443 210 V N -2.151 117.717 119.914 -0.077 0.000 2.343 210 V HA -0.550 3.588 4.120 0.031 0.000 0.247 210 V C 1.474 177.517 176.094 -0.084 0.000 1.051 210 V CA 3.909 66.175 62.300 -0.057 0.000 1.036 210 V CB -0.374 31.379 31.823 -0.117 0.000 0.654 210 V HN -0.623 7.478 8.190 -0.148 0.000 0.451 211 Q N -1.236 118.467 119.800 -0.161 0.000 2.079 211 Q HA -0.296 3.961 4.340 -0.138 0.000 0.200 211 Q C 2.415 178.278 176.000 -0.229 0.000 0.974 211 Q CA 2.889 58.583 55.803 -0.183 0.000 0.840 211 Q CB -0.135 28.470 28.738 -0.222 0.000 0.898 211 Q HN -0.735 7.420 8.270 -0.190 0.000 0.430 212 L N -1.938 119.083 121.223 -0.337 0.000 2.046 212 L HA -0.227 3.849 4.340 -0.439 0.000 0.208 212 L C 1.254 177.833 176.870 -0.485 0.000 1.077 212 L CA 3.229 57.767 54.840 -0.503 0.000 0.747 212 L CB 0.436 42.051 42.059 -0.741 0.000 0.896 212 L HN -0.302 7.640 8.230 -0.334 0.087 0.432 213 F N -5.249 114.680 119.950 -0.035 0.000 2.704 213 F HA 0.166 4.702 4.527 0.014 0.000 0.304 213 F C -0.562 175.219 175.800 -0.031 0.000 1.094 213 F CA 0.822 58.819 58.000 -0.005 0.000 1.275 213 F CB 1.256 40.271 39.000 0.026 0.000 1.073 213 F HN 0.201 8.241 8.300 -0.097 0.202 0.586 214 I N -2.106 118.517 120.570 0.089 0.000 2.608 214 I HA 0.710 5.097 4.170 0.048 -0.188 0.295 214 I C -2.091 174.015 176.117 -0.018 0.000 1.049 214 I CA -1.623 59.697 61.300 0.032 0.000 1.063 214 I CB 4.304 42.313 38.000 0.014 0.000 1.248 214 I HN 0.169 8.316 8.210 0.023 0.077 0.424 215 S N 3.272 118.962 115.700 -0.016 0.000 2.540 215 S HA 0.337 4.780 4.470 -0.045 0.000 0.275 215 S C 0.656 175.241 174.600 -0.025 0.000 1.123 215 S CA -1.895 56.286 58.200 -0.032 0.000 0.907 215 S CB 2.713 65.893 63.200 -0.033 0.000 1.081 215 S HN 0.477 8.673 8.310 -0.004 0.112 0.476 216 G N 6.575 115.357 108.800 -0.030 0.000 3.947 216 G HA2 -0.445 3.499 3.960 -0.027 0.000 0.365 216 G HA3 -0.445 3.502 3.960 -0.022 0.000 0.365 216 G C -0.223 174.665 174.900 -0.020 0.000 1.532 216 G CA 2.650 47.736 45.100 -0.025 0.000 1.426 216 G HN 0.596 8.864 8.290 -0.037 0.000 0.794 217 D N 2.220 122.610 120.400 -0.015 0.000 2.567 217 D HA 0.085 4.717 4.640 -0.013 0.000 0.268 217 D C -0.507 175.788 176.300 -0.007 0.000 1.448 217 D CA -0.446 53.547 54.000 -0.012 0.000 0.811 217 D CB 1.381 42.175 40.800 -0.011 0.000 1.192 217 D HN -0.049 8.297 8.370 -0.015 0.015 0.488 218 K N 0.210 120.606 120.400 -0.006 0.000 2.126 218 K HA 0.139 4.458 4.320 -0.001 0.000 0.257 218 K C -1.179 175.427 176.600 0.010 0.000 1.007 218 K CA -0.276 56.011 56.287 -0.000 0.000 0.928 218 K CB 1.933 34.432 32.500 -0.002 0.000 1.013 218 K HN 0.615 8.713 8.250 -0.010 0.145 0.473 219 V N 1.911 121.835 119.914 0.016 0.000 2.540 219 V HA 0.370 4.691 4.120 0.057 -0.167 0.302 219 V C -0.292 175.833 176.094 0.052 0.000 1.035 219 V CA -1.197 61.126 62.300 0.037 0.000 0.873 219 V CB 2.757 34.590 31.823 0.017 0.000 0.992 219 V HN 0.221 8.417 8.190 0.010 0.000 0.428 220 N N 6.747 125.518 118.700 0.119 0.000 2.322 220 N HA 0.133 4.915 4.740 0.069 0.000 0.194 220 N C -0.975 174.628 175.510 0.154 0.000 1.126 220 N CA 0.341 53.472 53.050 0.134 0.000 0.845 220 N CB 0.374 38.958 38.487 0.160 0.000 0.976 220 N HN 1.004 9.353 8.380 0.172 0.134 0.475 221 V N -5.849 114.112 119.914 0.079 0.000 2.656 221 V HA 0.285 4.484 4.120 -0.038 -0.102 0.307 221 V C -0.832 175.157 176.094 -0.175 0.000 1.051 221 V CA -2.648 59.626 62.300 -0.042 0.000 0.893 221 V CB 1.495 33.248 31.823 -0.116 0.000 0.999 221 V HN -0.759 7.402 8.190 0.063 0.067 0.426 222 A N 4.327 126.893 122.820 -0.423 0.000 2.167 222 A HA 0.033 4.161 4.320 -0.321 0.000 0.214 222 A C -0.909 176.498 177.584 -0.295 0.000 1.151 222 A CA 1.591 53.275 52.037 -0.587 0.000 0.735 222 A CB 0.470 18.685 19.000 -1.309 0.000 0.802 222 A HN 1.190 8.917 8.150 -0.507 0.119 0.467 223 G N -4.383 104.377 108.800 -0.067 0.000 2.322 223 G HA2 0.114 4.131 3.960 0.095 0.000 0.295 223 G HA3 0.114 4.357 3.960 0.473 0.000 0.295 223 G C -2.853 172.136 174.900 0.147 0.000 1.369 223 G CA -0.241 44.989 45.100 0.216 0.000 0.821 223 G HN -0.837 7.329 8.290 -0.137 0.042 0.536 224 L N -1.442 119.815 121.223 0.056 0.000 2.381 224 L HA 0.365 4.650 4.340 -0.092 0.000 0.268 224 L C -1.733 175.078 176.870 -0.098 0.000 0.997 224 L CA -0.875 53.925 54.840 -0.068 0.000 0.818 224 L CB 4.728 46.708 42.059 -0.132 0.000 1.310 224 L HN 0.071 8.337 8.230 0.060 0.000 0.416 225 V N 1.412 121.202 119.914 -0.207 0.000 2.487 225 V HA 0.576 4.690 4.120 -0.314 -0.183 0.298 225 V C -1.125 174.656 176.094 -0.522 0.000 1.028 225 V CA -1.550 60.490 62.300 -0.434 0.000 0.860 225 V CB 2.177 33.556 31.823 -0.739 0.000 0.991 225 V HN -0.039 8.041 8.190 -0.183 0.000 0.427 226 L N 5.858 126.840 121.223 -0.402 0.000 2.296 226 L HA 0.348 4.507 4.340 -0.301 0.000 0.286 226 L C -2.100 174.604 176.870 -0.277 0.000 1.023 226 L CA -1.222 53.429 54.840 -0.315 0.000 0.812 226 L CB 0.838 42.744 42.059 -0.256 0.000 1.223 226 L HN 0.913 8.942 8.230 -0.335 0.000 0.421 227 A N 2.149 124.846 122.820 -0.205 0.000 2.393 227 A HA 1.201 5.708 4.320 -0.063 -0.226 0.306 227 A C -1.501 176.067 177.584 -0.026 0.000 1.050 227 A CA -1.933 50.060 52.037 -0.073 0.000 0.724 227 A CB 4.093 23.126 19.000 0.055 0.000 1.248 227 A HN 1.070 8.977 8.150 -0.215 0.114 0.424 228 G N 0.203 109.018 108.800 0.024 0.000 2.576 228 G HA2 0.523 4.489 3.960 0.011 0.000 0.290 228 G HA3 0.523 4.554 3.960 0.119 0.000 0.290 228 G C -2.275 172.688 174.900 0.105 0.000 1.442 228 G CA 0.044 45.182 45.100 0.063 0.000 0.792 228 G HN -0.458 7.848 8.290 0.027 0.000 0.491 229 S N 0.133 115.903 115.700 0.117 0.000 2.603 229 S HA 0.069 4.595 4.470 0.092 0.000 0.268 229 S C 1.218 175.962 174.600 0.240 0.000 1.317 229 S CA -0.378 57.903 58.200 0.135 0.000 1.012 229 S CB 0.870 64.120 63.200 0.084 0.000 0.926 229 S HN -0.292 8.054 8.310 0.061 0.000 0.539 230 A N 0.874 123.783 122.820 0.149 0.000 2.715 230 A HA -0.331 4.027 4.320 0.063 0.000 0.301 230 A C -0.701 176.911 177.584 0.045 0.000 1.515 230 A CA 1.001 53.102 52.037 0.106 0.000 0.816 230 A CB -1.469 17.615 19.000 0.140 0.000 1.004 230 A HN 0.815 9.030 8.150 0.108 0.000 0.483 231 D N -7.122 113.309 120.400 0.052 0.000 2.800 231 D HA -0.489 4.158 4.640 0.012 0.000 0.232 231 D C 0.089 176.369 176.300 -0.034 0.000 1.137 231 D CA 1.225 55.224 54.000 -0.001 0.000 0.718 231 D CB -2.547 38.225 40.800 -0.046 0.000 1.084 231 D HN -0.197 8.187 8.370 0.075 0.031 0.432 232 F N -0.908 119.027 119.950 -0.025 0.000 2.134 232 F HA -0.399 4.119 4.527 -0.014 0.000 0.299 232 F C 1.203 176.964 175.800 -0.066 0.000 1.097 232 F CA 4.389 62.374 58.000 -0.025 0.000 1.264 232 F CB 0.300 39.301 39.000 0.002 0.000 1.001 232 F HN -0.032 8.275 8.300 0.256 0.147 0.479 233 K N -1.509 118.948 120.400 0.095 0.000 2.032 233 K HA -0.388 3.900 4.320 -0.053 0.000 0.209 233 K C 2.165 178.701 176.600 -0.108 0.000 1.048 233 K CA 3.748 60.010 56.287 -0.041 0.000 0.927 233 K CB -1.762 30.687 32.500 -0.086 0.000 0.712 233 K HN 0.316 8.640 8.250 0.122 0.000 0.441 234 T N 0.079 114.577 114.554 -0.093 0.000 2.699 234 T HA -0.409 3.875 4.350 -0.110 0.000 0.268 234 T C 1.426 176.048 174.700 -0.131 0.000 1.036 234 T CA 5.179 67.214 62.100 -0.109 0.000 1.147 234 T CB -0.664 68.148 68.868 -0.094 0.000 0.862 234 T HN -0.126 8.083 8.240 -0.063 -0.006 0.446 235 E N -0.396 119.708 120.200 -0.160 0.000 2.150 235 E HA -0.228 4.030 4.350 -0.153 0.000 0.193 235 E C 1.418 177.948 176.600 -0.116 0.000 0.985 235 E CA 1.993 58.284 56.400 -0.183 0.000 0.814 235 E CB -0.054 29.415 29.700 -0.385 0.000 0.752 235 E HN -0.796 7.363 8.360 -0.166 0.101 0.466 236 L N -2.421 118.737 121.223 -0.109 0.000 2.046 236 L HA -0.310 4.005 4.340 -0.042 0.000 0.208 236 L C 1.000 177.636 176.870 -0.390 0.000 1.077 236 L CA 2.362 57.083 54.840 -0.197 0.000 0.747 236 L CB 0.170 42.040 42.059 -0.315 0.000 0.896 236 L HN 0.108 8.023 8.230 -0.085 0.264 0.432 237 S N -2.846 112.641 115.700 -0.355 0.000 2.555 237 S HA -0.453 3.785 4.470 -0.386 0.000 0.267 237 S C -0.400 174.141 174.600 -0.098 0.000 1.109 237 S CA 3.241 61.281 58.200 -0.266 0.000 1.578 237 S CB 0.163 63.275 63.200 -0.147 0.000 1.234 237 S HN -0.562 7.576 8.310 -0.287 0.000 0.413 238 Q N -0.375 119.403 119.800 -0.037 0.000 2.588 238 Q HA -0.339 4.011 4.340 0.018 0.000 0.193 238 Q C -0.440 175.617 176.000 0.094 0.000 1.361 238 Q CA 1.048 56.866 55.803 0.025 0.000 0.694 238 Q CB -0.791 27.960 28.738 0.022 0.000 0.802 238 Q HN 0.346 8.582 8.270 -0.056 0.000 0.310 239 S N 5.051 120.804 115.700 0.088 0.000 2.442 239 S HA -0.365 4.209 4.470 0.173 0.000 0.236 239 S C -0.298 174.365 174.600 0.106 0.000 1.007 239 S CA 2.293 60.562 58.200 0.116 0.000 0.965 239 S CB -0.134 63.112 63.200 0.077 0.000 0.773 239 S HN 0.567 8.912 8.310 0.057 0.000 0.504 240 D N -1.655 118.798 120.400 0.090 0.000 2.144 240 D HA -0.159 4.522 4.640 0.067 0.000 0.199 240 D C 0.494 176.859 176.300 0.108 0.000 0.984 240 D CA 2.211 56.262 54.000 0.084 0.000 0.834 240 D CB -0.354 40.492 40.800 0.076 0.000 0.955 240 D HN -0.073 8.313 8.370 0.079 0.031 0.465 241 M N -2.993 116.692 119.600 0.141 0.000 2.398 241 M HA -0.037 4.511 4.480 0.114 0.000 0.261 241 M C 0.284 176.687 176.300 0.172 0.000 1.125 241 M CA 1.794 57.182 55.300 0.146 0.000 1.183 241 M CB 1.489 34.184 32.600 0.159 0.000 1.322 241 M HN -0.890 7.468 8.290 0.143 0.018 0.467 242 F N -1.126 118.838 119.950 0.024 0.000 2.456 242 F HA -0.177 4.363 4.527 0.023 0.000 0.306 242 F C -0.551 175.260 175.800 0.019 0.000 1.278 242 F CA 1.088 59.102 58.000 0.024 0.000 1.264 242 F CB 1.232 40.250 39.000 0.031 0.000 1.253 242 F HN -0.704 7.800 8.300 0.340 0.000 0.554 243 D N -1.028 119.210 120.400 -0.270 0.000 2.313 243 D HA 0.025 4.604 4.640 -0.102 0.000 0.247 243 D C 1.218 177.504 176.300 -0.023 0.000 1.094 243 D CA 0.024 53.924 54.000 -0.167 0.000 0.925 243 D CB 1.881 42.522 40.800 -0.265 0.000 1.188 243 D HN -0.015 7.824 8.370 -0.885 0.000 0.430 244 Q N 1.864 121.656 119.800 -0.012 0.000 2.079 244 Q HA -0.285 4.080 4.340 0.041 0.000 0.200 244 Q C 2.172 178.180 176.000 0.013 0.000 0.974 244 Q CA 3.288 59.100 55.803 0.016 0.000 0.840 244 Q CB 0.062 28.803 28.738 0.006 0.000 0.898 244 Q HN 0.419 8.670 8.270 -0.032 0.000 0.430 245 R N -0.342 120.149 120.500 -0.014 0.000 2.075 245 R HA -0.234 4.105 4.340 -0.002 0.000 0.232 245 R C 2.370 178.669 176.300 -0.001 0.000 1.126 245 R CA 2.589 58.682 56.100 -0.011 0.000 0.963 245 R CB -0.408 29.876 30.300 -0.026 0.000 0.858 245 R HN -0.645 7.842 8.270 -0.034 -0.237 0.435 246 L N -2.905 118.311 121.223 -0.013 0.000 2.093 246 L HA -0.274 4.069 4.340 0.005 0.000 0.208 246 L C 2.866 179.821 176.870 0.142 0.000 1.085 246 L CA 2.675 57.541 54.840 0.043 0.000 0.755 246 L CB -0.724 41.337 42.059 0.004 0.000 0.904 246 L HN -0.329 7.863 8.230 -0.064 0.000 0.435 247 Q N -1.682 118.221 119.800 0.171 0.000 2.170 247 Q HA -0.323 4.131 4.340 0.191 0.000 0.203 247 Q C 2.190 178.236 176.000 0.075 0.000 0.976 247 Q CA 3.143 59.040 55.803 0.156 0.000 0.858 247 Q CB -0.406 28.414 28.738 0.136 0.000 0.907 247 Q HN -0.269 8.050 8.270 0.131 0.029 0.433 248 S N -2.528 113.204 115.700 0.053 0.000 2.561 248 S HA -0.043 4.445 4.470 0.029 0.000 0.225 248 S C 0.492 175.108 174.600 0.027 0.000 0.977 248 S CA 1.619 59.837 58.200 0.032 0.000 0.926 248 S CB -0.701 62.513 63.200 0.022 0.000 0.769 248 S HN -0.545 7.673 8.310 0.053 0.124 0.533 249 K N 0.079 120.498 120.400 0.031 0.000 2.440 249 K HA 0.191 4.526 4.320 0.025 0.000 0.206 249 K C -1.868 174.744 176.600 0.021 0.000 1.025 249 K CA -1.727 54.572 56.287 0.021 0.000 1.135 249 K CB 0.193 32.689 32.500 -0.006 0.000 0.856 249 K HN -0.003 8.039 8.250 0.048 0.237 0.502 250 V N 0.888 120.814 119.914 0.020 0.000 2.397 250 V HA -0.255 3.854 4.120 -0.018 0.000 0.262 250 V C -0.649 175.435 176.094 -0.016 0.000 1.047 250 V CA 1.459 63.756 62.300 -0.006 0.000 1.003 250 V CB 0.114 31.931 31.823 -0.011 0.000 1.037 250 V HN -0.806 7.305 8.190 0.028 0.095 0.480 251 L N 9.226 130.432 121.223 -0.029 0.000 2.265 251 L HA 0.178 4.504 4.340 -0.024 0.000 0.195 251 L C -0.099 176.728 176.870 -0.071 0.000 1.083 251 L CA 1.292 56.110 54.840 -0.038 0.000 0.798 251 L CB 1.693 43.739 42.059 -0.021 0.000 0.989 251 L HN 0.157 8.365 8.230 -0.037 0.000 0.472 252 K N -3.439 116.898 120.400 -0.106 0.000 2.551 252 K HA 0.336 4.601 4.320 -0.092 0.000 0.269 252 K C -2.417 174.088 176.600 -0.159 0.000 0.949 252 K CA -0.591 55.625 56.287 -0.118 0.000 0.849 252 K CB 4.331 36.763 32.500 -0.113 0.000 1.411 252 K HN -0.631 7.549 8.250 -0.117 0.000 0.432 253 L N -0.769 120.377 121.223 -0.128 0.000 2.409 253 L HA 1.016 5.451 4.340 -0.187 -0.207 0.272 253 L C -1.180 175.636 176.870 -0.091 0.000 0.980 253 L CA -1.463 53.296 54.840 -0.135 0.000 0.826 253 L CB 2.073 44.063 42.059 -0.115 0.000 1.268 253 L HN 0.214 8.386 8.230 -0.097 0.000 0.407 254 V N 0.288 120.154 119.914 -0.081 0.000 3.078 254 V HA 0.279 4.393 4.120 -0.010 0.000 0.311 254 V C -1.530 174.574 176.094 0.017 0.000 1.138 254 V CA -1.828 60.465 62.300 -0.012 0.000 1.007 254 V CB 4.305 36.151 31.823 0.039 0.000 1.045 254 V HN 0.676 8.794 8.190 -0.119 0.000 0.432 255 D N 0.351 120.773 120.400 0.036 0.000 2.433 255 D HA 0.121 4.788 4.640 0.045 0.000 0.255 255 D C -0.205 176.142 176.300 0.079 0.000 1.226 255 D CA -0.333 53.697 54.000 0.050 0.000 1.015 255 D CB 1.639 42.466 40.800 0.044 0.000 1.091 255 D HN 0.013 8.403 8.370 0.033 0.000 0.527 256 I N -6.135 114.482 120.570 0.077 0.000 2.689 256 I HA 0.236 4.477 4.170 0.119 0.000 0.299 256 I C 0.021 176.197 176.117 0.099 0.000 1.059 256 I CA -1.629 59.728 61.300 0.095 0.000 1.055 256 I CB 2.629 40.671 38.000 0.070 0.000 1.243 256 I HN -0.108 8.141 8.210 0.065 0.000 0.425 257 S N 3.241 119.018 115.700 0.128 0.000 2.359 257 S HA -0.232 4.302 4.470 0.107 0.000 0.224 257 S C -1.086 173.646 174.600 0.219 0.000 1.035 257 S CA 2.946 61.233 58.200 0.146 0.000 1.018 257 S CB 0.283 63.571 63.200 0.147 0.000 0.876 257 S HN 0.529 8.917 8.310 0.130 0.000 0.448 258 Y N -2.690 117.634 120.300 0.040 0.000 2.592 258 Y HA 0.108 4.674 4.550 0.027 0.000 0.334 258 Y C -0.678 175.242 175.900 0.033 0.000 1.136 258 Y CA -1.652 56.467 58.100 0.031 0.000 1.042 258 Y CB 1.636 40.108 38.460 0.021 0.000 1.325 258 Y HN -0.832 7.630 8.280 0.304 0.000 0.457 259 G N 2.867 111.156 108.800 -0.851 0.000 2.638 259 G HA2 -0.511 3.321 3.960 -0.481 0.000 0.458 259 G HA3 -0.511 2.689 3.960 -1.267 0.000 0.458 259 G C -0.003 174.549 174.900 -0.579 0.000 1.250 259 G CA 1.153 45.729 45.100 -0.874 0.000 0.928 259 G HN 0.206 8.235 8.290 -0.435 0.000 0.584 260 G N -0.314 108.159 108.800 -0.545 0.000 3.226 260 G HA2 -0.050 3.817 3.960 -0.155 0.000 0.190 260 G HA3 -0.050 3.775 3.960 -0.226 0.000 0.190 260 G C 0.038 174.956 174.900 0.030 0.000 1.988 260 G CA 0.175 45.145 45.100 -0.218 0.000 0.859 260 G HN 0.074 7.952 8.290 -0.686 0.000 0.631 261 E N 2.152 122.412 120.200 0.100 0.000 2.239 261 E HA -0.523 4.088 4.350 0.435 0.000 0.240 261 E C 1.972 178.772 176.600 0.334 0.000 1.079 261 E CA 4.363 60.938 56.400 0.291 0.000 0.991 261 E CB -0.352 29.476 29.700 0.214 0.000 0.863 261 E HN 0.463 8.818 8.360 -0.009 0.000 0.491 262 N N -1.530 117.398 118.700 0.380 0.000 2.120 262 N HA -0.284 4.561 4.740 0.176 0.000 0.188 262 N C 2.402 178.060 175.510 0.247 0.000 1.024 262 N CA 2.853 56.072 53.050 0.281 0.000 0.852 262 N CB -0.776 37.849 38.487 0.230 0.000 1.003 262 N HN 0.228 8.929 8.380 0.535 0.000 0.424 263 G N 0.320 109.304 108.800 0.308 0.000 2.402 263 G HA2 -0.275 3.823 3.960 0.175 0.000 0.216 263 G HA3 -0.275 3.895 3.960 0.163 -0.112 0.216 263 G C 1.125 176.127 174.900 0.170 0.000 1.162 263 G CA 1.778 46.997 45.100 0.198 0.000 0.777 263 G HN -0.326 8.192 8.290 0.380 0.000 0.539 264 F N 3.113 123.072 119.950 0.016 0.000 2.102 264 F HA -0.440 4.081 4.527 -0.010 0.000 0.298 264 F C 1.416 177.143 175.800 -0.122 0.000 1.105 264 F CA 2.887 60.862 58.000 -0.040 0.000 1.239 264 F CB 0.089 39.071 39.000 -0.031 0.000 0.991 264 F HN 0.761 9.060 8.300 0.316 0.191 0.474 265 N N -1.270 117.299 118.700 -0.218 0.000 2.120 265 N HA -0.378 3.999 4.740 -0.605 0.000 0.188 265 N C 2.428 177.786 175.510 -0.252 0.000 1.024 265 N CA 3.743 56.591 53.050 -0.337 0.000 0.852 265 N CB -0.252 38.168 38.487 -0.113 0.000 1.003 265 N HN 0.441 8.754 8.380 0.078 0.114 0.424 266 Q N 0.511 120.245 119.800 -0.110 0.000 2.084 266 Q HA -0.208 4.091 4.340 -0.068 0.000 0.202 266 Q C 2.029 177.983 176.000 -0.077 0.000 0.978 266 Q CA 3.254 59.019 55.803 -0.064 0.000 0.844 266 Q CB -0.199 28.543 28.738 0.007 0.000 0.898 266 Q HN -0.223 8.024 8.270 -0.038 0.000 0.426 267 A N 0.267 123.043 122.820 -0.073 0.000 1.933 267 A HA -0.295 4.065 4.320 0.066 0.000 0.218 267 A C 1.931 179.455 177.584 -0.101 0.000 1.175 267 A CA 3.347 55.391 52.037 0.012 0.000 0.628 267 A CB -0.626 18.515 19.000 0.234 0.000 0.814 267 A HN 0.078 8.188 8.150 -0.067 0.000 0.444 268 I N -1.711 118.617 120.570 -0.405 0.000 2.252 268 I HA -0.450 3.591 4.170 -0.398 -0.111 0.245 268 I C 0.957 176.952 176.117 -0.202 0.000 1.102 268 I CA 4.030 65.075 61.300 -0.426 0.000 1.385 268 I CB 0.023 37.634 38.000 -0.648 0.000 1.064 268 I HN -0.722 7.168 8.210 -0.521 0.008 0.414 269 E N -0.909 119.187 120.200 -0.174 0.000 2.051 269 E HA -0.330 3.958 4.350 -0.102 0.000 0.192 269 E C 2.698 179.259 176.600 -0.064 0.000 0.991 269 E CA 2.527 58.864 56.400 -0.104 0.000 0.799 269 E CB 0.451 30.100 29.700 -0.086 0.000 0.748 269 E HN -0.770 7.456 8.360 -0.222 0.000 0.449 270 L N -3.031 118.164 121.223 -0.047 0.000 2.046 270 L HA -0.263 4.066 4.340 -0.018 0.000 0.208 270 L C 1.700 178.565 176.870 -0.008 0.000 1.077 270 L CA 2.548 57.378 54.840 -0.017 0.000 0.747 270 L CB 0.566 42.627 42.059 0.005 0.000 0.896 270 L HN -0.040 8.155 8.230 -0.058 0.000 0.432 271 S N -3.900 111.803 115.700 0.005 0.000 2.217 271 S HA 0.126 4.595 4.470 -0.001 0.000 0.168 271 S C -0.027 174.565 174.600 -0.012 0.000 1.526 271 S CA -1.041 57.172 58.200 0.021 0.000 1.150 271 S CB -0.435 62.828 63.200 0.105 0.000 1.158 271 S HN 0.243 8.355 8.310 -0.002 0.197 0.473 272 T N 4.760 119.287 114.554 -0.045 0.000 3.038 272 T HA 0.092 4.367 4.350 -0.066 0.035 0.244 272 T C 1.035 175.704 174.700 -0.052 0.000 1.016 272 T CA 2.139 64.203 62.100 -0.060 0.000 1.098 272 T CB 0.741 69.568 68.868 -0.069 0.000 0.954 272 T HN 0.008 8.224 8.240 -0.040 0.000 0.469 273 E N 1.765 121.937 120.200 -0.047 0.000 2.435 273 E HA -0.082 4.245 4.350 -0.039 0.000 0.195 273 E C 0.209 176.774 176.600 -0.059 0.000 1.029 273 E CA 2.546 58.919 56.400 -0.044 0.000 0.865 273 E CB -0.621 29.060 29.700 -0.033 0.000 0.833 273 E HN 0.308 8.643 8.360 -0.042 0.000 0.510 274 V N -1.234 118.635 119.914 -0.075 0.000 3.649 274 V HA -0.055 4.015 4.120 -0.084 0.000 0.275 274 V C -0.630 175.352 176.094 -0.186 0.000 1.281 274 V CA 0.986 63.226 62.300 -0.100 0.000 1.143 274 V CB -0.013 31.762 31.823 -0.081 0.000 0.892 274 V HN 0.070 8.177 8.190 -0.068 0.042 0.441 275 L N 0.000 121.100 121.223 -0.204 0.000 2.949 275 L HA 0.000 3.976 4.340 -0.607 0.000 0.249 275 L CA 0.000 54.608 54.840 -0.387 0.000 0.813 275 L CB 0.000 41.811 42.059 -0.413 0.000 0.961 275 L HN 0.000 7.954 8.230 -0.130 0.199 0.502