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 1ry4_3_A DATA FIRST_RESID 128 DATA SEQUENCE GSKTKAPSIS IPHDFRQVSA IIDVDIVPET HRRVRLLKHG SDKPLGFYIR DATA SEQUENCE DGTSVRVTAS GLEKQPGIFI SRLVPGGLAE STGLLAVNDE VIEVNGIEVA DATA SEQUENCE GKTLDQVTDM MVANSSNLII TVKPANQR 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 128 G C 0.000 174.901 174.900 0.001 0.000 0.946 128 G CA 0.000 45.101 45.100 0.001 0.000 0.502 129 S N 1.053 116.753 115.700 0.001 0.000 2.526 129 S HA 0.386 4.857 4.470 0.001 0.000 0.293 129 S C -1.450 173.151 174.600 0.001 0.000 1.092 129 S CA -0.693 57.508 58.200 0.001 0.000 0.980 129 S CB 1.213 64.414 63.200 0.001 0.000 1.048 129 S HN 0.005 8.315 8.310 0.001 0.000 0.483 130 K N 2.099 122.499 120.400 0.002 0.000 2.550 130 K HA 0.174 4.495 4.320 0.002 0.000 0.252 130 K C -1.366 175.235 176.600 0.002 0.000 0.943 130 K CA -0.373 55.915 56.287 0.002 0.000 0.806 130 K CB 1.297 33.798 32.500 0.002 0.000 1.289 130 K HN 0.201 8.452 8.250 0.002 0.000 0.435 131 T N 2.703 117.258 114.554 0.002 0.000 2.884 131 T HA -0.026 4.325 4.350 0.002 0.000 0.298 131 T C -0.119 174.583 174.700 0.003 0.000 0.998 131 T CA 0.369 62.470 62.100 0.002 0.000 1.124 131 T CB 0.767 69.636 68.868 0.003 0.000 0.931 131 T HN 0.200 8.441 8.240 0.002 0.000 0.531 132 K N 5.811 126.213 120.400 0.003 0.000 2.248 132 K HA 0.130 4.452 4.320 0.003 0.000 0.281 132 K C -1.041 175.561 176.600 0.003 0.000 1.054 132 K CA -0.812 55.477 56.287 0.003 0.000 0.903 132 K CB 0.909 33.411 32.500 0.003 0.000 1.077 132 K HN 0.204 8.455 8.250 0.003 0.000 0.474 133 A N 6.358 129.180 122.820 0.004 0.000 2.256 133 A HA 0.331 4.654 4.320 0.005 0.000 0.317 133 A C -2.110 175.477 177.584 0.005 0.000 1.318 133 A CA -2.353 49.687 52.037 0.005 0.000 0.894 133 A CB -0.271 18.732 19.000 0.005 0.000 1.165 133 A HN 0.109 8.262 8.150 0.004 0.000 0.525 134 P HA 0.001 4.424 4.420 0.005 0.000 0.271 134 P C -0.727 176.578 177.300 0.007 0.000 1.220 134 P CA -0.479 62.624 63.100 0.005 0.000 0.768 134 P CB 1.001 32.703 31.700 0.005 0.000 0.848 135 S N 2.919 118.623 115.700 0.007 0.000 2.464 135 S HA 0.089 4.565 4.470 0.010 0.000 0.313 135 S C -0.471 174.135 174.600 0.010 0.000 1.078 135 S CA -0.426 57.780 58.200 0.009 0.000 1.096 135 S CB 0.012 63.217 63.200 0.009 0.000 1.032 135 S HN 0.066 8.379 8.310 0.006 0.000 0.498 136 I N 8.295 128.872 120.570 0.012 0.000 2.612 136 I HA 0.175 4.350 4.170 0.008 0.000 0.295 136 I C 0.309 176.437 176.117 0.019 0.000 1.011 136 I CA 0.165 61.472 61.300 0.013 0.000 1.326 136 I CB 0.869 38.877 38.000 0.014 0.000 1.427 136 I HN -0.045 8.173 8.210 0.013 0.000 0.537 137 S N 3.381 119.092 115.700 0.017 0.000 2.357 137 S HA 0.096 4.590 4.470 0.041 0.000 0.209 137 S C -1.416 173.191 174.600 0.011 0.000 0.981 137 S CA 0.104 58.319 58.200 0.025 0.000 1.106 137 S CB 0.291 63.504 63.200 0.022 0.000 1.266 137 S HN 0.199 8.514 8.310 0.009 0.000 0.410 138 I N 6.551 127.127 120.570 0.011 0.000 2.301 138 I HA 0.150 4.283 4.170 -0.062 0.000 0.292 138 I C -1.878 174.195 176.117 -0.073 0.000 1.046 138 I CA -2.673 58.592 61.300 -0.058 0.000 1.282 138 I CB 0.914 38.851 38.000 -0.105 0.000 1.409 138 I HN -0.068 8.167 8.210 0.043 0.000 0.484 139 P HA 0.061 4.516 4.420 0.057 0.000 0.276 139 P C -1.345 175.899 177.300 -0.093 0.000 1.253 139 P CA -0.224 62.862 63.100 -0.024 0.000 0.766 139 P CB 0.234 31.921 31.700 -0.021 0.000 0.845 140 H N 3.601 122.681 119.070 0.016 0.000 2.489 140 H HA 0.153 4.716 4.556 0.010 0.000 0.322 140 H C -0.651 174.693 175.328 0.028 0.000 1.091 140 H CA -0.226 55.835 56.048 0.022 0.000 1.291 140 H CB 1.705 31.488 29.762 0.034 0.000 1.436 140 H HN 0.280 8.707 8.280 0.246 0.000 0.480 141 D N 3.190 123.647 120.400 0.096 0.000 2.272 141 D HA 0.126 4.762 4.640 -0.007 0.000 0.247 141 D C -0.745 175.601 176.300 0.077 0.000 0.990 141 D CA -0.623 53.378 54.000 0.002 0.000 0.931 141 D CB 1.577 42.307 40.800 -0.116 0.000 1.195 141 D HN 0.158 8.570 8.370 0.070 0.000 0.477 142 F N -2.725 117.248 119.950 0.038 0.000 2.404 142 F HA 0.340 4.888 4.527 0.035 0.000 0.339 142 F C -0.421 175.392 175.800 0.021 0.000 1.105 142 F CA -1.098 56.920 58.000 0.029 0.000 1.087 142 F CB 1.313 40.325 39.000 0.021 0.000 1.143 142 F HN -0.047 8.043 8.300 -0.350 0.000 0.491 143 R N 3.262 123.862 120.500 0.167 0.000 2.921 143 R HA 0.064 4.444 4.340 0.066 0.000 0.269 143 R C -1.524 174.839 176.300 0.105 0.000 1.696 143 R CA -0.641 55.507 56.100 0.080 0.000 1.161 143 R CB 0.497 30.800 30.300 0.006 0.000 1.337 143 R HN 0.250 8.647 8.270 0.212 0.000 0.496 144 Q N 3.011 122.891 119.800 0.133 0.000 2.293 144 Q HA 0.188 4.578 4.340 0.084 0.000 0.251 144 Q C 0.017 176.053 176.000 0.060 0.000 0.930 144 Q CA -0.857 55.002 55.803 0.094 0.000 0.893 144 Q CB 1.104 29.900 28.738 0.097 0.000 1.215 144 Q HN 0.196 8.573 8.270 0.178 0.000 0.425 145 V N 0.980 120.920 119.914 0.044 0.000 2.470 145 V HA 0.133 4.271 4.120 0.030 0.000 0.276 145 V C -0.130 175.981 176.094 0.028 0.000 1.040 145 V CA -0.145 62.173 62.300 0.031 0.000 1.008 145 V CB 0.278 32.116 31.823 0.024 0.000 0.990 145 V HN 0.047 8.264 8.190 0.044 0.000 0.477 146 S N 8.178 123.893 115.700 0.025 0.000 2.439 146 S HA 0.114 4.598 4.470 0.024 0.000 0.282 146 S C -0.716 173.894 174.600 0.016 0.000 1.170 146 S CA -0.013 58.200 58.200 0.022 0.000 1.054 146 S CB 0.205 63.418 63.200 0.021 0.000 0.956 146 S HN 0.248 8.572 8.310 0.023 0.000 0.490 147 A N 6.626 129.455 122.820 0.015 0.000 2.280 147 A HA 0.240 4.566 4.320 0.011 0.000 0.320 147 A C -1.004 176.586 177.584 0.010 0.000 1.366 147 A CA -0.538 51.506 52.037 0.012 0.000 0.938 147 A CB 0.558 19.564 19.000 0.011 0.000 1.157 147 A HN 0.372 8.532 8.150 0.016 0.000 0.536 148 I N 5.633 126.209 120.570 0.009 0.000 2.278 148 I HA -0.020 4.155 4.170 0.009 0.000 0.296 148 I C -0.553 175.569 176.117 0.007 0.000 1.121 148 I CA -0.499 60.806 61.300 0.008 0.000 1.267 148 I CB -0.678 37.326 38.000 0.008 0.000 1.447 148 I HN 0.271 8.487 8.210 0.009 0.000 0.509 149 I N 5.049 125.623 120.570 0.007 0.000 2.607 149 I HA 0.386 4.559 4.170 0.006 0.000 0.305 149 I C -0.607 175.513 176.117 0.006 0.000 0.995 149 I CA -0.601 60.702 61.300 0.006 0.000 1.148 149 I CB 1.067 39.071 38.000 0.006 0.000 1.323 149 I HN -0.182 8.032 8.210 0.007 0.000 0.461 150 D N 5.259 125.662 120.400 0.005 0.000 2.511 150 D HA 0.090 4.733 4.640 0.005 0.000 0.276 150 D C -0.922 175.381 176.300 0.005 0.000 1.220 150 D CA -0.404 53.599 54.000 0.005 0.000 1.077 150 D CB 1.338 42.141 40.800 0.005 0.000 1.126 150 D HN 0.181 8.554 8.370 0.005 0.000 0.583 151 V N -0.516 119.401 119.914 0.005 0.000 2.482 151 V HA 0.012 4.135 4.120 0.004 0.000 0.295 151 V C -1.075 175.022 176.094 0.005 0.000 1.026 151 V CA -0.682 61.620 62.300 0.005 0.000 0.856 151 V CB 1.952 33.778 31.823 0.004 0.000 1.001 151 V HN 0.019 8.212 8.190 0.005 0.000 0.424 152 D N 6.412 126.815 120.400 0.004 0.000 2.434 152 D HA -0.193 4.450 4.640 0.005 0.000 0.252 152 D C -0.584 175.719 176.300 0.005 0.000 1.185 152 D CA 1.146 55.148 54.000 0.005 0.000 0.886 152 D CB 0.657 41.459 40.800 0.004 0.000 1.148 152 D HN 0.065 8.437 8.370 0.004 0.000 0.483 153 I N 0.704 121.278 120.570 0.006 0.000 2.918 153 I HA 0.156 4.330 4.170 0.007 0.000 0.301 153 I C -2.599 173.524 176.117 0.009 0.000 1.312 153 I CA -1.326 59.979 61.300 0.008 0.000 1.007 153 I CB 3.072 41.077 38.000 0.009 0.000 1.281 153 I HN -0.220 7.994 8.210 0.007 0.000 0.440 154 V N 7.369 127.289 119.914 0.011 0.000 2.293 154 V HA 0.502 4.630 4.120 0.012 0.000 0.275 154 V C -2.290 173.816 176.094 0.020 0.000 1.021 154 V CA -3.362 58.945 62.300 0.013 0.000 0.815 154 V CB 1.119 32.947 31.823 0.009 0.000 1.025 154 V HN 0.252 8.449 8.190 0.011 0.000 0.448 155 P HA 0.120 4.560 4.420 0.033 0.000 0.272 155 P C -0.558 176.774 177.300 0.053 0.000 1.223 155 P CA -0.910 62.210 63.100 0.033 0.000 0.784 155 P CB 0.479 32.196 31.700 0.027 0.000 0.923 156 E N -0.239 120.011 120.200 0.084 0.000 1.896 156 E HA -0.201 4.208 4.350 0.098 0.000 0.276 156 E C -0.896 175.844 176.600 0.235 0.000 1.171 156 E CA -0.090 56.406 56.400 0.160 0.000 1.118 156 E CB -2.085 27.771 29.700 0.261 0.000 1.077 156 E HN 0.313 8.718 8.360 0.075 0.000 0.452 157 T N 1.494 116.129 114.554 0.134 0.000 2.855 157 T HA -0.059 4.361 4.350 0.117 0.000 0.290 157 T C -0.201 174.586 174.700 0.145 0.000 0.941 157 T CA -0.731 61.439 62.100 0.117 0.000 1.030 157 T CB -0.015 68.882 68.868 0.050 0.000 0.935 157 T HN 0.128 8.365 8.240 0.078 0.050 0.564 158 H N 7.664 126.724 119.070 -0.017 0.000 3.026 158 H HA -0.126 4.415 4.556 -0.024 0.000 0.289 158 H C -0.055 175.254 175.328 -0.031 0.000 1.022 158 H CA 0.552 56.586 56.048 -0.024 0.000 1.477 158 H CB 0.462 30.211 29.762 -0.022 0.000 1.510 158 H HN -0.086 8.390 8.280 0.325 0.000 0.535 159 R N 7.114 127.615 120.500 0.001 0.000 2.310 159 R HA 0.215 4.550 4.340 -0.009 0.000 0.324 159 R C -1.831 174.431 176.300 -0.063 0.000 0.955 159 R CA -1.733 54.348 56.100 -0.031 0.000 0.830 159 R CB 1.220 31.485 30.300 -0.059 0.000 1.154 159 R HN 0.133 8.354 8.270 -0.080 0.000 0.458 160 R N 5.620 126.091 120.500 -0.048 0.000 2.198 160 R HA 0.483 4.953 4.340 -0.093 -0.186 0.339 160 R C -0.672 175.563 176.300 -0.109 0.000 1.020 160 R CA -1.179 54.877 56.100 -0.072 0.000 0.864 160 R CB 0.146 30.425 30.300 -0.036 0.000 1.105 160 R HN 0.265 8.519 8.270 -0.027 0.000 0.463 161 V N 6.524 126.327 119.914 -0.185 0.000 2.439 161 V HA 0.208 4.223 4.120 -0.176 0.000 0.282 161 V C -1.174 174.782 176.094 -0.230 0.000 1.039 161 V CA -0.897 61.250 62.300 -0.255 0.000 0.913 161 V CB 1.898 33.446 31.823 -0.459 0.000 0.983 161 V HN 0.597 8.661 8.190 -0.209 0.000 0.460 162 R N 5.223 125.650 120.500 -0.121 0.000 2.664 162 R HA 1.010 5.619 4.340 -0.011 -0.276 0.286 162 R C -1.370 174.980 176.300 0.083 0.000 0.967 162 R CA -2.336 53.750 56.100 -0.023 0.000 0.933 162 R CB 2.787 33.076 30.300 -0.018 0.000 1.146 162 R HN 0.254 8.462 8.270 -0.104 0.000 0.468 163 L N 3.117 124.446 121.223 0.176 0.000 2.272 163 L HA 0.329 4.804 4.340 0.225 0.000 0.289 163 L C -2.292 174.610 176.870 0.054 0.000 1.032 163 L CA -1.861 53.092 54.840 0.187 0.000 0.810 163 L CB 2.241 44.405 42.059 0.176 0.000 1.205 163 L HN 0.577 8.797 8.230 0.157 0.105 0.422 164 L N 2.822 124.046 121.223 0.003 0.000 2.283 164 L HA 0.699 5.191 4.340 -0.051 -0.182 0.281 164 L C -0.503 176.319 176.870 -0.081 0.000 1.033 164 L CA -2.875 51.914 54.840 -0.085 0.000 0.848 164 L CB -1.312 40.637 42.059 -0.183 0.000 1.226 164 L HN 0.169 8.411 8.230 0.019 0.000 0.429 165 K N 5.836 126.230 120.400 -0.010 0.000 2.368 165 K HA -0.066 4.327 4.320 0.121 0.000 0.282 165 K C -0.867 175.813 176.600 0.135 0.000 1.035 165 K CA 0.384 56.713 56.287 0.070 0.000 0.973 165 K CB 0.399 32.925 32.500 0.044 0.000 0.957 165 K HN 0.404 8.647 8.250 -0.012 0.000 0.474 166 H N 2.249 121.322 119.070 0.005 0.000 2.826 166 H HA 0.001 4.559 4.556 0.004 0.000 0.255 166 H C -0.373 174.957 175.328 0.004 0.000 1.427 166 H CA -0.686 55.365 56.048 0.005 0.000 1.521 166 H CB -0.315 29.451 29.762 0.007 0.000 1.934 166 H HN 0.059 8.543 8.280 0.341 0.000 0.644 167 G N 1.322 110.156 108.800 0.056 0.000 2.136 167 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 167 G HA3 -0.288 3.640 3.960 -0.054 0.000 0.242 167 G C -0.908 173.989 174.900 -0.004 0.000 0.989 167 G CA -0.338 44.757 45.100 -0.008 0.000 0.682 167 G HN 0.277 8.613 8.290 0.076 0.000 0.522 168 S N -0.490 115.233 115.700 0.039 0.000 2.420 168 S HA 0.173 4.655 4.470 0.020 0.000 0.313 168 S C -0.888 173.726 174.600 0.024 0.000 1.079 168 S CA 0.354 58.578 58.200 0.041 0.000 1.104 168 S CB 1.007 64.265 63.200 0.096 0.000 0.969 168 S HN -0.331 7.992 8.310 0.069 0.028 0.471 169 D N 4.050 124.457 120.400 0.012 0.000 2.520 169 D HA 0.040 4.685 4.640 0.007 0.000 0.223 169 D C -0.985 175.321 176.300 0.008 0.000 1.186 169 D CA -0.333 53.672 54.000 0.008 0.000 0.821 169 D CB 1.114 41.917 40.800 0.006 0.000 1.072 169 D HN 0.258 8.633 8.370 0.008 0.000 0.518 170 K N 0.299 120.705 120.400 0.010 0.000 2.149 170 K HA 0.154 4.483 4.320 0.016 0.000 0.245 170 K C -1.723 174.889 176.600 0.020 0.000 1.024 170 K CA -1.281 55.015 56.287 0.015 0.000 0.899 170 K CB -1.069 31.440 32.500 0.015 0.000 1.038 170 K HN -0.675 7.510 8.250 0.010 0.072 0.496 171 P HA -0.145 4.382 4.420 0.178 0.000 0.267 171 P C -0.625 176.676 177.300 0.000 0.000 1.200 171 P CA -0.166 63.007 63.100 0.121 0.000 0.772 171 P CB 0.469 32.274 31.700 0.175 0.000 0.855 172 L N 0.903 122.001 121.223 -0.207 0.000 2.012 172 L HA -0.313 3.802 4.340 -0.374 0.000 0.210 172 L C 1.598 178.225 176.870 -0.405 0.000 1.073 172 L CA 2.069 56.579 54.840 -0.550 0.000 0.748 172 L CB -0.083 41.225 42.059 -1.251 0.000 0.891 172 L HN -0.163 7.967 8.230 -0.166 0.000 0.431 173 G N -6.194 102.457 108.800 -0.249 0.000 2.284 173 G HA2 -0.243 3.784 3.960 0.111 0.000 0.201 173 G HA3 -0.243 3.747 3.960 0.051 0.000 0.201 173 G C -1.568 173.400 174.900 0.113 0.000 0.998 173 G CA 0.255 45.365 45.100 0.017 0.000 0.651 173 G HN -0.202 7.961 8.290 -0.211 0.000 0.489 174 F N -2.227 117.667 119.950 -0.093 0.000 2.547 174 F HA 1.012 5.746 4.527 0.059 -0.172 0.316 174 F C -2.023 173.612 175.800 -0.275 0.000 1.121 174 F CA -2.815 55.140 58.000 -0.075 0.000 0.911 174 F CB 2.471 41.425 39.000 -0.076 0.000 1.179 174 F HN -0.803 6.876 8.300 -0.893 0.086 0.443 175 Y N 0.067 120.467 120.300 0.168 0.000 2.524 175 Y HA 0.355 4.949 4.550 0.074 0.000 0.347 175 Y C -1.439 174.535 175.900 0.124 0.000 1.005 175 Y CA -1.007 57.149 58.100 0.093 0.000 1.025 175 Y CB 5.284 43.758 38.460 0.023 0.000 1.275 175 Y HN 0.459 8.950 8.280 0.352 0.000 0.460 176 I N -2.678 118.043 120.570 0.253 0.000 2.569 176 I HA 0.869 5.338 4.170 0.185 -0.188 0.296 176 I C -1.172 175.039 176.117 0.156 0.000 1.028 176 I CA -2.020 59.388 61.300 0.179 0.000 1.082 176 I CB 3.960 42.035 38.000 0.124 0.000 1.264 176 I HN 0.207 8.566 8.210 0.248 0.000 0.429 177 R N 2.302 122.887 120.500 0.141 0.000 2.774 177 R HA 0.336 4.734 4.340 0.096 0.000 0.272 177 R C -2.395 173.976 176.300 0.118 0.000 1.000 177 R CA -2.992 53.177 56.100 0.116 0.000 0.906 177 R CB 3.975 34.338 30.300 0.105 0.000 1.227 177 R HN 0.505 8.872 8.270 0.162 0.000 0.468 178 D N 0.764 121.216 120.400 0.087 0.000 2.304 178 D HA -0.021 4.778 4.640 0.048 -0.130 0.250 178 D C -0.219 176.163 176.300 0.137 0.000 1.107 178 D CA 0.184 54.232 54.000 0.079 0.000 0.885 178 D CB 1.471 42.297 40.800 0.044 0.000 1.192 178 D HN 0.154 8.567 8.370 0.073 0.000 0.436 179 G N 3.164 112.088 108.800 0.206 0.000 2.766 179 G HA2 0.220 4.270 3.960 0.151 0.000 0.288 179 G HA3 0.220 4.382 3.960 0.338 0.000 0.288 179 G C -1.949 173.097 174.900 0.243 0.000 1.408 179 G CA -0.371 44.877 45.100 0.245 0.000 0.852 179 G HN 0.503 8.790 8.290 0.179 0.110 0.487 180 T N 1.224 115.894 114.554 0.194 0.000 2.799 180 T HA 0.399 4.974 4.350 0.135 -0.144 0.286 180 T C -0.832 174.008 174.700 0.233 0.000 0.973 180 T CA 0.417 62.613 62.100 0.159 0.000 1.035 180 T CB 1.061 69.982 68.868 0.088 0.000 0.932 180 T HN -0.065 8.263 8.240 0.147 0.000 0.469 181 S N 5.704 121.542 115.700 0.231 0.000 2.422 181 S HA 0.239 4.944 4.470 0.393 0.000 0.308 181 S C -1.762 172.924 174.600 0.142 0.000 1.097 181 S CA -1.420 56.951 58.200 0.286 0.000 1.099 181 S CB 0.612 63.965 63.200 0.256 0.000 0.976 181 S HN 1.034 9.323 8.310 0.153 0.113 0.471 182 V N 7.719 127.700 119.914 0.110 0.000 2.370 182 V HA 0.825 5.233 4.120 0.060 -0.252 0.283 182 V C -0.900 175.230 176.094 0.059 0.000 1.023 182 V CA -2.307 60.032 62.300 0.065 0.000 0.857 182 V CB 2.152 33.999 31.823 0.039 0.000 0.985 182 V HN 0.399 8.658 8.190 0.115 0.000 0.443 183 R N 7.683 128.213 120.500 0.049 0.000 2.686 183 R HA 0.476 4.841 4.340 0.043 0.000 0.283 183 R C -1.895 174.423 176.300 0.029 0.000 0.978 183 R CA -2.085 54.041 56.100 0.042 0.000 0.897 183 R CB 2.871 33.199 30.300 0.047 0.000 1.192 183 R HN 0.778 9.075 8.270 0.044 0.000 0.457 184 V N 5.667 125.596 119.914 0.024 0.000 2.318 184 V HA 0.321 4.589 4.120 0.017 -0.137 0.271 184 V C 0.472 176.576 176.094 0.017 0.000 1.030 184 V CA -0.627 61.684 62.300 0.018 0.000 0.844 184 V CB -0.871 30.961 31.823 0.015 0.000 1.015 184 V HN 0.535 8.741 8.190 0.026 0.000 0.460 185 T N 6.319 120.882 114.554 0.015 0.000 2.919 185 T HA 0.407 4.765 4.350 0.014 0.000 0.282 185 T C 0.666 175.373 174.700 0.011 0.000 1.020 185 T CA -1.994 60.114 62.100 0.013 0.000 0.994 185 T CB 2.132 71.008 68.868 0.013 0.000 1.180 185 T HN 0.748 8.892 8.240 0.015 0.106 0.566 186 A N 0.165 122.991 122.820 0.009 0.000 2.119 186 A HA 0.010 4.334 4.320 0.008 0.000 0.217 186 A C 0.766 178.355 177.584 0.007 0.000 1.153 186 A CA 2.165 54.207 52.037 0.008 0.000 0.692 186 A CB -0.549 18.455 19.000 0.007 0.000 0.799 186 A HN 0.592 8.748 8.150 0.010 0.000 0.458 187 S N -4.525 111.179 115.700 0.008 0.000 2.558 187 S HA 0.044 4.518 4.470 0.007 0.000 0.217 187 S C 0.125 174.730 174.600 0.008 0.000 0.975 187 S CA -0.272 57.932 58.200 0.008 0.000 0.912 187 S CB 0.379 63.584 63.200 0.008 0.000 0.776 187 S HN 0.155 8.421 8.310 0.009 0.049 0.526 188 G N -0.537 108.269 108.800 0.009 0.000 2.384 188 G HA2 -0.152 3.813 3.960 0.009 0.000 0.204 188 G HA3 -0.152 3.814 3.960 0.009 0.000 0.204 188 G C -2.804 172.103 174.900 0.012 0.000 1.237 188 G CA -0.674 44.432 45.100 0.010 0.000 1.060 188 G HN -0.528 7.557 8.290 0.010 0.210 0.514 189 L N -1.804 119.426 121.223 0.012 0.000 2.290 189 L HA 0.800 5.352 4.340 0.017 -0.202 0.284 189 L C -0.817 176.063 176.870 0.017 0.000 1.078 189 L CA -0.504 54.345 54.840 0.015 0.000 0.815 189 L CB 0.686 42.754 42.059 0.014 0.000 1.162 189 L HN 0.043 8.280 8.230 0.011 0.000 0.435 190 E N 4.374 124.586 120.200 0.021 0.000 2.256 190 E HA 0.322 4.683 4.350 0.018 0.000 0.267 190 E C -1.323 175.295 176.600 0.029 0.000 0.892 190 E CA -1.255 55.158 56.400 0.022 0.000 0.775 190 E CB 3.976 33.687 29.700 0.019 0.000 1.207 190 E HN 0.927 9.190 8.360 0.023 0.111 0.420 191 K N 1.683 122.100 120.400 0.028 0.000 2.345 191 K HA 0.781 5.372 4.320 0.047 -0.243 0.255 191 K C -0.713 175.907 176.600 0.033 0.000 0.934 191 K CA -0.950 55.358 56.287 0.036 0.000 0.801 191 K CB 2.146 34.666 32.500 0.032 0.000 1.137 191 K HN 0.333 8.597 8.250 0.023 0.000 0.424 192 Q N 1.813 121.637 119.800 0.040 0.000 2.416 192 Q HA 0.518 4.870 4.340 0.020 0.000 0.281 192 Q C -2.663 173.356 176.000 0.031 0.000 1.067 192 Q CA -3.225 52.593 55.803 0.026 0.000 0.809 192 Q CB 3.397 32.144 28.738 0.014 0.000 1.418 192 Q HN 0.423 8.727 8.270 0.056 0.000 0.411 193 P HA 0.324 4.916 4.420 0.038 -0.149 0.282 193 P C -0.937 176.338 177.300 -0.042 0.000 1.274 193 P CA -0.740 62.365 63.100 0.009 0.000 0.770 193 P CB 0.045 31.747 31.700 0.004 0.000 0.867 194 G N 3.768 112.523 108.800 -0.075 0.000 2.662 194 G HA2 0.517 4.330 3.960 -0.245 0.000 0.302 194 G HA3 0.517 4.240 3.960 -0.394 0.000 0.302 194 G C -2.372 172.249 174.900 -0.464 0.000 1.389 194 G CA -0.845 44.075 45.100 -0.299 0.000 0.998 194 G HN 0.879 9.069 8.290 0.012 0.107 0.502 195 I N 0.121 120.406 120.570 -0.474 0.000 2.336 195 I HA 0.793 5.042 4.170 -0.165 -0.178 0.292 195 I C -1.637 174.198 176.117 -0.471 0.000 0.991 195 I CA -1.583 59.523 61.300 -0.322 0.000 1.227 195 I CB 0.572 38.498 38.000 -0.124 0.000 1.366 195 I HN 0.144 8.113 8.210 -0.401 0.000 0.466 196 F N 4.792 124.757 119.950 0.025 0.000 2.639 196 F HA 0.403 4.937 4.527 0.011 0.000 0.339 196 F C -0.437 175.385 175.800 0.035 0.000 1.071 196 F CA -1.987 56.026 58.000 0.021 0.000 0.994 196 F CB 3.696 42.706 39.000 0.017 0.000 1.341 196 F HN 0.162 8.560 8.300 0.164 0.000 0.498 197 I N -0.837 119.879 120.570 0.244 0.000 2.648 197 I HA -0.363 3.901 4.170 0.157 0.000 0.284 197 I C -0.972 175.246 176.117 0.168 0.000 1.153 197 I CA 1.909 63.308 61.300 0.166 0.000 1.426 197 I CB -0.190 37.877 38.000 0.113 0.000 1.381 197 I HN 0.097 8.468 8.210 0.269 0.000 0.571 198 S N 6.113 121.913 115.700 0.167 0.000 3.148 198 S HA 0.175 4.714 4.470 0.116 0.000 0.246 198 S C -0.431 174.244 174.600 0.124 0.000 1.041 198 S CA 0.423 58.706 58.200 0.139 0.000 0.813 198 S CB 2.731 66.017 63.200 0.143 0.000 0.813 198 S HN 0.816 9.139 8.310 0.187 0.100 0.546 199 R N -0.084 120.520 120.500 0.174 0.000 2.740 199 R HA 0.354 4.755 4.340 0.102 0.000 0.282 199 R C -2.138 174.286 176.300 0.207 0.000 0.969 199 R CA -1.185 55.007 56.100 0.154 0.000 0.918 199 R CB 2.974 33.333 30.300 0.099 0.000 1.175 199 R HN -0.255 8.043 8.270 0.238 0.115 0.464 200 L N 2.033 123.346 121.223 0.150 0.000 2.385 200 L HA 0.718 5.370 4.340 0.203 -0.191 0.273 200 L C -0.608 176.336 176.870 0.122 0.000 0.990 200 L CA -1.615 53.316 54.840 0.152 0.000 0.821 200 L CB 3.168 45.294 42.059 0.112 0.000 1.279 200 L HN 0.261 8.555 8.230 0.106 0.000 0.412 201 V N 5.393 125.388 119.914 0.135 0.000 2.394 201 V HA 0.424 4.588 4.120 0.074 0.000 0.282 201 V C -1.805 174.337 176.094 0.080 0.000 1.031 201 V CA -3.218 59.140 62.300 0.097 0.000 0.881 201 V CB 1.155 33.041 31.823 0.105 0.000 0.982 201 V HN 0.540 8.722 8.190 0.167 0.108 0.451 202 P HA -0.194 4.255 4.420 0.049 0.000 0.261 202 P C 0.717 178.047 177.300 0.051 0.000 1.183 202 P CA 0.622 63.751 63.100 0.049 0.000 0.761 202 P CB 0.425 32.146 31.700 0.035 0.000 0.785 203 G N 4.483 113.315 108.800 0.053 0.000 2.175 203 G HA2 -0.235 3.753 3.960 0.048 0.000 0.244 203 G HA3 -0.235 3.754 3.960 0.048 0.000 0.244 203 G C -0.393 174.550 174.900 0.072 0.000 0.982 203 G CA -0.232 44.900 45.100 0.054 0.000 0.641 203 G HN 0.154 8.475 8.290 0.051 0.000 0.527 204 G N -1.503 107.351 108.800 0.090 0.000 2.539 204 G HA2 0.198 4.231 3.960 0.121 0.000 0.258 204 G HA3 0.198 4.457 3.960 0.152 -0.208 0.258 204 G C 0.154 175.141 174.900 0.145 0.000 1.202 204 G CA -1.277 43.901 45.100 0.130 0.000 0.851 204 G HN -0.286 7.986 8.290 0.086 0.070 0.556 205 L N 1.407 122.757 121.223 0.211 0.000 2.079 205 L HA -0.322 4.068 4.340 0.083 0.000 0.210 205 L C 2.363 179.253 176.870 0.033 0.000 1.081 205 L CA 3.414 58.333 54.840 0.132 0.000 0.752 205 L CB -1.262 40.898 42.059 0.168 0.000 0.896 205 L HN 0.778 9.179 8.230 0.284 0.000 0.433 206 A N -3.973 118.882 122.820 0.060 0.000 2.014 206 A HA -0.035 4.214 4.320 -0.118 0.000 0.218 206 A C 2.528 180.125 177.584 0.021 0.000 1.163 206 A CA 2.575 54.594 52.037 -0.029 0.000 0.652 206 A CB -0.658 18.335 19.000 -0.013 0.000 0.808 206 A HN 0.188 8.482 8.150 0.239 0.000 0.449 207 E N -0.563 119.675 120.200 0.063 0.000 2.046 207 E HA -0.260 4.116 4.350 0.043 0.000 0.190 207 E C 2.645 179.263 176.600 0.031 0.000 0.982 207 E CA 2.001 58.431 56.400 0.050 0.000 0.800 207 E CB -0.362 29.377 29.700 0.065 0.000 0.756 207 E HN -0.439 7.853 8.360 0.100 0.128 0.449 208 S N -1.214 114.506 115.700 0.033 0.000 2.400 208 S HA -0.261 4.223 4.470 0.024 0.000 0.232 208 S C 2.009 176.613 174.600 0.006 0.000 1.025 208 S CA 2.967 61.180 58.200 0.022 0.000 0.993 208 S CB -0.574 62.642 63.200 0.027 0.000 0.808 208 S HN 0.402 8.741 8.310 0.048 0.000 0.478 209 T N 0.452 115.002 114.554 -0.006 0.000 2.746 209 T HA -0.188 4.151 4.350 -0.019 0.000 0.267 209 T C 1.631 176.325 174.700 -0.010 0.000 1.039 209 T CA 2.803 64.891 62.100 -0.019 0.000 1.142 209 T CB 0.225 69.068 68.868 -0.043 0.000 0.866 209 T HN -0.713 7.388 8.240 -0.006 0.135 0.444 210 G N 1.022 109.820 108.800 -0.004 0.000 2.377 210 G HA2 -0.287 3.676 3.960 0.005 0.000 0.250 210 G HA3 -0.287 3.674 3.960 0.002 0.000 0.250 210 G C 0.195 175.093 174.900 -0.003 0.000 1.039 210 G CA 1.184 46.285 45.100 0.001 0.000 0.625 210 G HN -0.183 8.106 8.290 -0.001 0.000 0.526 211 L N -3.143 118.075 121.223 -0.009 0.000 2.628 211 L HA 0.210 4.547 4.340 -0.005 0.000 0.229 211 L C -0.890 175.971 176.870 -0.014 0.000 1.137 211 L CA 0.463 55.297 54.840 -0.009 0.000 0.909 211 L CB 0.410 42.463 42.059 -0.009 0.000 1.137 211 L HN -0.937 7.168 8.230 -0.013 0.116 0.470 212 L N -0.722 120.491 121.223 -0.016 0.000 2.342 212 L HA 0.364 4.832 4.340 -0.021 -0.141 0.271 212 L C -1.240 175.628 176.870 -0.003 0.000 1.008 212 L CA -1.296 53.532 54.840 -0.019 0.000 0.818 212 L CB 2.787 44.823 42.059 -0.037 0.000 1.296 212 L HN -0.768 7.384 8.230 -0.014 0.070 0.427 213 A N 1.107 123.928 122.820 0.002 0.000 2.430 213 A HA 0.350 4.677 4.320 0.012 0.000 0.300 213 A C 0.458 178.055 177.584 0.022 0.000 1.124 213 A CA -1.424 50.619 52.037 0.010 0.000 0.766 213 A CB 2.679 21.681 19.000 0.002 0.000 1.328 213 A HN 0.761 9.396 8.150 -0.001 -0.485 0.424 214 V N -0.516 119.411 119.914 0.022 0.000 2.867 214 V HA -0.321 3.835 4.120 0.059 0.000 0.260 214 V C 0.360 176.461 176.094 0.012 0.000 1.099 214 V CA 2.824 65.143 62.300 0.031 0.000 1.122 214 V CB -0.216 31.619 31.823 0.018 0.000 0.708 214 V HN 0.407 8.605 8.190 0.015 0.000 0.490 215 N N -3.867 114.825 118.700 -0.013 0.000 2.331 215 N HA -0.125 4.530 4.740 -0.142 0.000 0.180 215 N C 0.041 175.576 175.510 0.043 0.000 1.019 215 N CA 0.938 53.958 53.050 -0.050 0.000 0.881 215 N CB 0.117 38.574 38.487 -0.049 0.000 0.972 215 N HN -0.239 8.084 8.380 -0.007 0.053 0.435 216 D N -0.104 120.338 120.400 0.070 0.000 2.357 216 D HA -0.049 4.693 4.640 0.086 -0.050 0.242 216 D C -0.941 175.464 176.300 0.175 0.000 1.153 216 D CA 1.075 55.129 54.000 0.090 0.000 0.918 216 D CB 0.679 41.494 40.800 0.025 0.000 1.181 216 D HN -0.369 7.861 8.370 0.044 0.166 0.435 217 E N -1.853 118.423 120.200 0.127 0.000 2.378 217 E HA 0.354 4.784 4.350 0.132 0.000 0.265 217 E C -1.497 175.086 176.600 -0.029 0.000 0.932 217 E CA -2.315 54.132 56.400 0.077 0.000 0.795 217 E CB 2.975 32.667 29.700 -0.013 0.000 1.296 217 E HN -0.285 8.115 8.360 0.067 0.000 0.438 218 V N -5.616 114.259 119.914 -0.064 0.000 2.649 218 V HA 0.357 4.607 4.120 -0.067 -0.170 0.292 218 V C -0.553 175.498 176.094 -0.072 0.000 1.055 218 V CA -0.095 62.165 62.300 -0.066 0.000 1.023 218 V CB 0.881 32.675 31.823 -0.048 0.000 0.992 218 V HN -0.420 7.714 8.190 -0.093 0.000 0.480 219 I N 2.569 123.104 120.570 -0.058 0.000 3.673 219 I HA 0.308 4.457 4.170 -0.034 0.000 0.281 219 I C -0.115 175.993 176.117 -0.015 0.000 1.182 219 I CA 0.254 61.535 61.300 -0.032 0.000 1.391 219 I CB 2.062 40.055 38.000 -0.012 0.000 1.383 219 I HN 0.975 9.032 8.210 -0.063 0.115 0.456 220 E N -3.421 116.771 120.200 -0.014 0.000 2.413 220 E HA 0.484 4.929 4.350 -0.005 -0.098 0.277 220 E C -2.075 174.519 176.600 -0.010 0.000 0.958 220 E CA -1.099 55.298 56.400 -0.005 0.000 0.779 220 E CB 4.796 34.502 29.700 0.010 0.000 1.278 220 E HN -0.743 7.602 8.360 -0.026 0.000 0.456 221 V N 1.441 121.353 119.914 -0.004 0.000 2.305 221 V HA 0.598 4.885 4.120 -0.004 -0.169 0.275 221 V C -0.063 176.032 176.094 0.002 0.000 1.020 221 V CA -2.120 60.180 62.300 0.000 0.000 0.811 221 V CB -0.662 31.166 31.823 0.009 0.000 1.031 221 V HN 0.707 8.785 8.190 -0.002 0.110 0.439 222 N N 8.220 126.919 118.700 -0.002 0.000 3.540 222 N HA -0.387 4.350 4.740 -0.004 0.000 0.224 222 N C -0.785 174.725 175.510 0.000 0.000 0.162 222 N CA 2.977 56.027 53.050 -0.001 0.000 3.550 222 N CB -0.850 37.638 38.487 0.002 0.000 1.144 222 N HN 0.431 8.807 8.380 -0.007 0.000 0.272 223 G N -1.571 107.230 108.800 0.001 0.000 4.750 223 G HA2 0.215 4.175 3.960 0.001 0.000 0.266 223 G HA3 0.215 4.175 3.960 -0.000 0.000 0.266 223 G C -1.072 173.829 174.900 0.001 0.000 1.000 223 G CA 0.049 45.150 45.100 0.001 0.000 0.776 223 G HN -0.018 8.221 8.290 0.001 0.053 0.357 224 I N 0.247 120.817 120.570 0.001 0.000 2.569 224 I HA 0.319 4.488 4.170 -0.001 0.000 0.296 224 I C -1.291 174.825 176.117 -0.002 0.000 1.028 224 I CA -1.776 59.524 61.300 -0.000 0.000 1.082 224 I CB 3.681 41.682 38.000 0.001 0.000 1.264 224 I HN -0.016 8.072 8.210 0.001 0.122 0.429 225 E N 5.072 125.270 120.200 -0.003 0.000 2.319 225 E HA 0.208 4.555 4.350 -0.005 0.000 0.268 225 E C 0.739 177.332 176.600 -0.011 0.000 1.050 225 E CA -0.813 55.584 56.400 -0.006 0.000 0.878 225 E CB 0.924 30.620 29.700 -0.006 0.000 1.066 225 E HN 0.384 8.742 8.360 -0.003 0.000 0.406 226 V N -3.852 116.051 119.914 -0.018 0.000 3.477 226 V HA 0.318 4.427 4.120 -0.019 0.000 0.297 226 V C -0.738 175.333 176.094 -0.038 0.000 1.433 226 V CA -0.884 61.401 62.300 -0.025 0.000 1.052 226 V CB 0.494 32.299 31.823 -0.030 0.000 0.895 226 V HN -0.300 7.879 8.190 -0.018 0.000 0.438 227 A N 0.219 123.018 122.820 -0.035 0.000 2.309 227 A HA 0.055 4.337 4.320 -0.063 0.000 0.290 227 A C 0.448 178.012 177.584 -0.034 0.000 1.206 227 A CA 0.615 52.625 52.037 -0.044 0.000 0.850 227 A CB -0.515 18.462 19.000 -0.037 0.000 1.118 227 A HN -0.275 7.860 8.150 -0.026 0.000 0.523 228 G N 3.816 112.592 108.800 -0.039 0.000 2.217 228 G HA2 -0.378 3.565 3.960 -0.028 0.000 0.246 228 G HA3 -0.378 3.569 3.960 -0.021 0.000 0.246 228 G C -0.753 174.133 174.900 -0.022 0.000 0.990 228 G CA -0.305 44.779 45.100 -0.027 0.000 0.627 228 G HN 0.567 8.825 8.290 -0.054 0.000 0.522 229 K N 0.988 121.373 120.400 -0.025 0.000 2.098 229 K HA 0.186 4.499 4.320 -0.013 0.000 0.261 229 K C -0.620 175.968 176.600 -0.019 0.000 0.987 229 K CA -0.554 55.723 56.287 -0.018 0.000 0.916 229 K CB 1.230 33.720 32.500 -0.016 0.000 1.039 229 K HN -0.594 7.542 8.250 -0.031 0.095 0.455 230 T N 2.714 117.261 114.554 -0.011 0.000 2.860 230 T HA 0.068 4.412 4.350 -0.010 0.000 0.299 230 T C 1.609 176.306 174.700 -0.005 0.000 1.045 230 T CA -0.094 62.002 62.100 -0.007 0.000 1.071 230 T CB 0.820 69.687 68.868 -0.001 0.000 0.985 230 T HN -0.079 8.157 8.240 -0.007 0.000 0.537 231 L N 0.961 122.184 121.223 0.000 0.000 2.083 231 L HA -0.279 4.063 4.340 0.003 0.000 0.209 231 L C 1.386 178.267 176.870 0.018 0.000 1.083 231 L CA 3.320 58.166 54.840 0.010 0.000 0.752 231 L CB -0.460 41.612 42.059 0.021 0.000 0.899 231 L HN 0.550 8.780 8.230 0.000 0.000 0.433 232 D N -0.923 119.487 120.400 0.016 0.000 2.149 232 D HA -0.331 4.324 4.640 0.024 0.000 0.198 232 D C 2.313 178.621 176.300 0.014 0.000 0.990 232 D CA 3.578 57.588 54.000 0.017 0.000 0.839 232 D CB -0.063 40.745 40.800 0.014 0.000 0.948 232 D HN 0.265 8.627 8.370 0.013 0.016 0.460 233 Q N -0.854 118.952 119.800 0.009 0.000 2.049 233 Q HA -0.182 4.162 4.340 0.007 0.000 0.198 233 Q C 2.155 178.159 176.000 0.008 0.000 0.971 233 Q CA 2.700 58.506 55.803 0.006 0.000 0.833 233 Q CB -0.352 28.387 28.738 0.002 0.000 0.896 233 Q HN -0.781 7.368 8.270 0.007 0.125 0.434 234 V N -0.303 119.616 119.914 0.007 0.000 2.287 234 V HA -0.477 3.647 4.120 0.006 0.000 0.248 234 V C 1.927 178.031 176.094 0.017 0.000 1.053 234 V CA 4.613 66.919 62.300 0.009 0.000 1.027 234 V CB -0.300 31.526 31.823 0.005 0.000 0.646 234 V HN -0.285 7.908 8.190 0.005 0.000 0.447 235 T N -3.124 111.444 114.554 0.023 0.000 2.867 235 T HA -0.473 3.892 4.350 0.025 0.000 0.268 235 T C 1.843 176.553 174.700 0.017 0.000 1.057 235 T CA 4.122 66.237 62.100 0.026 0.000 1.136 235 T CB -0.369 68.525 68.868 0.043 0.000 0.874 235 T HN 0.221 8.476 8.240 0.024 0.000 0.466 236 D N 2.221 122.630 120.400 0.015 0.000 2.144 236 D HA -0.217 4.430 4.640 0.011 0.000 0.200 236 D C 1.975 178.280 176.300 0.009 0.000 0.978 236 D CA 3.088 57.095 54.000 0.011 0.000 0.833 236 D CB 0.197 41.003 40.800 0.010 0.000 0.961 236 D HN -0.638 7.640 8.370 0.016 0.101 0.470 237 M N -1.450 118.155 119.600 0.009 0.000 2.080 237 M HA -0.496 3.988 4.480 0.006 0.000 0.260 237 M C 2.202 178.508 176.300 0.010 0.000 1.068 237 M CA 4.486 59.791 55.300 0.008 0.000 1.109 237 M CB 0.177 32.782 32.600 0.007 0.000 1.342 237 M HN -0.067 8.152 8.290 0.010 0.077 0.405 238 M N -3.278 116.329 119.600 0.013 0.000 2.492 238 M HA -0.136 4.355 4.480 0.018 0.000 0.262 238 M C 0.818 177.121 176.300 0.005 0.000 1.090 238 M CA 3.125 58.434 55.300 0.016 0.000 1.110 238 M CB -0.410 32.209 32.600 0.032 0.000 1.407 238 M HN -0.367 7.932 8.290 0.014 0.000 0.470 239 V N 0.923 120.838 119.914 0.001 0.000 2.488 239 V HA -0.376 3.738 4.120 -0.010 0.000 0.246 239 V C 1.446 177.541 176.094 0.001 0.000 1.046 239 V CA 4.023 66.321 62.300 -0.002 0.000 1.053 239 V CB -0.658 31.165 31.823 0.001 0.000 0.679 239 V HN -0.852 7.154 8.190 0.005 0.187 0.458 240 A N -1.790 121.032 122.820 0.004 0.000 2.015 240 A HA -0.195 4.127 4.320 0.004 0.000 0.219 240 A C 0.440 178.026 177.584 0.004 0.000 1.163 240 A CA 2.728 54.768 52.037 0.004 0.000 0.646 240 A CB -0.332 18.671 19.000 0.004 0.000 0.806 240 A HN -0.131 8.022 8.150 0.005 0.000 0.448 241 N N -2.800 115.903 118.700 0.005 0.000 2.389 241 N HA 0.189 4.932 4.740 0.005 0.000 0.260 241 N C -0.426 175.088 175.510 0.008 0.000 1.191 241 N CA -0.249 52.805 53.050 0.007 0.000 0.885 241 N CB 0.666 39.158 38.487 0.008 0.000 1.162 241 N HN -0.680 7.583 8.380 0.006 0.120 0.512 242 S N -0.717 114.985 115.700 0.004 0.000 2.419 242 S HA -0.278 4.319 4.470 0.001 -0.127 0.233 242 S C 1.685 176.288 174.600 0.005 0.000 1.016 242 S CA 3.091 61.292 58.200 0.001 0.000 0.974 242 S CB 0.271 63.467 63.200 -0.006 0.000 0.786 242 S HN -0.658 7.512 8.310 0.003 0.142 0.492 243 S N 2.517 118.220 115.700 0.005 0.000 2.377 243 S HA -0.333 4.141 4.470 0.007 0.000 0.224 243 S C -0.019 174.581 174.600 0.001 0.000 1.042 243 S CA 2.549 60.751 58.200 0.004 0.000 1.086 243 S CB 0.028 63.230 63.200 0.003 0.000 0.995 243 S HN 0.231 8.508 8.310 0.005 0.036 0.428 244 N N 1.521 120.223 118.700 0.002 0.000 2.746 244 N HA 0.759 5.855 4.740 0.007 -0.352 0.250 244 N C -1.171 174.349 175.510 0.017 0.000 1.146 244 N CA -0.875 52.177 53.050 0.004 0.000 0.828 244 N CB 2.579 41.060 38.487 -0.010 0.000 1.158 244 N HN -0.524 7.858 8.380 0.003 0.000 0.519 245 L N 0.384 121.631 121.223 0.041 0.000 2.292 245 L HA 0.416 4.775 4.340 0.031 0.000 0.284 245 L C -1.426 175.480 176.870 0.061 0.000 1.065 245 L CA -0.353 54.519 54.840 0.053 0.000 0.806 245 L CB 0.814 42.912 42.059 0.065 0.000 1.175 245 L HN -0.607 7.653 8.230 0.051 0.000 0.431 246 I N 3.647 124.232 120.570 0.025 0.000 2.354 246 I HA 0.474 4.829 4.170 -0.031 -0.204 0.292 246 I C -0.828 175.274 176.117 -0.024 0.000 0.989 246 I CA -1.419 59.874 61.300 -0.012 0.000 1.188 246 I CB 1.244 39.232 38.000 -0.019 0.000 1.342 246 I HN 0.325 8.549 8.210 0.022 0.000 0.457 247 I N 8.574 129.090 120.570 -0.090 0.000 2.378 247 I HA 0.459 4.604 4.170 -0.043 0.000 0.291 247 I C -1.994 174.048 176.117 -0.124 0.000 0.992 247 I CA -2.020 59.218 61.300 -0.102 0.000 1.154 247 I CB 3.444 41.358 38.000 -0.143 0.000 1.315 247 I HN 1.159 9.166 8.210 -0.155 0.110 0.448 248 T N 10.579 125.085 114.554 -0.080 0.000 2.771 248 T HA 0.489 4.785 4.350 -0.090 0.000 0.281 248 T C -0.680 173.954 174.700 -0.110 0.000 0.982 248 T CA -0.842 61.210 62.100 -0.080 0.000 0.978 248 T CB 0.685 69.539 68.868 -0.024 0.000 0.930 248 T HN 0.542 8.749 8.240 -0.056 0.000 0.447 249 V N 1.633 121.448 119.914 -0.166 0.000 3.160 249 V HA 0.981 5.159 4.120 -0.139 -0.142 0.310 249 V C -2.437 173.468 176.094 -0.314 0.000 1.181 249 V CA -2.905 59.289 62.300 -0.177 0.000 1.047 249 V CB 3.573 35.325 31.823 -0.119 0.000 1.068 249 V HN -0.249 7.833 8.190 -0.180 0.000 0.441 250 K N -0.016 120.242 120.400 -0.238 0.000 2.426 250 K HA 0.549 4.628 4.320 -0.402 0.000 0.254 250 K C -2.838 173.704 176.600 -0.097 0.000 0.936 250 K CA -3.147 52.991 56.287 -0.249 0.000 0.801 250 K CB 2.735 35.130 32.500 -0.175 0.000 1.139 250 K HN 0.369 8.536 8.250 -0.138 0.000 0.424 251 P HA -0.126 4.747 4.420 -0.016 -0.462 0.263 251 P C -0.919 176.384 177.300 0.004 0.000 1.195 251 P CA 0.367 63.455 63.100 -0.021 0.000 0.762 251 P CB 0.109 31.802 31.700 -0.012 0.000 0.799 252 A N 4.112 126.942 122.820 0.018 0.000 2.278 252 A HA 0.035 4.377 4.320 0.037 0.000 0.212 252 A C -0.220 177.375 177.584 0.018 0.000 1.213 252 A CA 0.106 52.162 52.037 0.031 0.000 0.840 252 A CB 0.077 19.105 19.000 0.047 0.000 0.866 252 A HN 0.756 9.392 8.150 0.016 -0.477 0.489 253 N N -2.834 115.873 118.700 0.012 0.000 2.313 253 N HA 0.024 4.768 4.740 0.006 0.000 0.207 253 N C -0.744 174.774 175.510 0.013 0.000 1.141 253 N CA 0.278 53.334 53.050 0.009 0.000 0.830 253 N CB 0.116 38.605 38.487 0.005 0.000 1.008 253 N HN 0.016 8.270 8.380 0.010 0.133 0.481 254 Q N -0.867 118.944 119.800 0.018 0.000 2.235 254 Q HA 0.039 4.495 4.340 0.021 -0.104 0.250 254 Q C -1.221 174.791 176.000 0.021 0.000 0.909 254 Q CA 0.195 56.011 55.803 0.022 0.000 0.910 254 Q CB 1.653 30.411 28.738 0.032 0.000 1.223 254 Q HN -0.811 7.345 8.270 0.020 0.126 0.432 255 R N 0.000 120.511 120.500 0.018 0.000 2.786 255 R HA 0.000 4.351 4.340 0.018 0.000 0.208 255 R CA 0.000 56.110 56.100 0.016 0.000 0.921 255 R CB 0.000 30.307 30.300 0.012 0.000 0.687 255 R HN 0.000 8.281 8.270 0.018 0.000 0.535