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 1owx_1_A DATA FIRST_RESID 222 DATA SEQUENCE HHGSLEEKIG CLLKFSGDLD DQTCREDLHI LFSNHGEIKW IDFVRGAKEG DATA SEQUENCE IILFKEKAKE ALGKAKDANN GNLQLRNKEV TWEVLEGEVE KEALKKIIED DATA SEQUENCE QQESLNKWKS KGR 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 222 H HA 0.000 4.589 4.556 0.055 0.000 0.296 222 H C 0.000 175.418 175.328 0.149 0.000 0.993 222 H CA 0.000 56.090 56.048 0.071 0.000 1.023 222 H CB 0.000 29.787 29.762 0.042 0.000 1.292 223 H N 1.044 120.207 119.070 0.154 0.000 2.740 223 H HA -0.113 4.468 4.556 0.041 0.000 0.327 223 H C -1.307 174.041 175.328 0.034 0.000 1.077 223 H CA -0.096 55.990 56.048 0.063 0.000 1.088 223 H CB -0.711 29.084 29.762 0.055 0.000 1.619 223 H HN -0.180 8.255 8.280 0.257 0.000 0.386 224 G N 2.374 111.279 108.800 0.174 0.000 2.761 224 G HA2 -0.103 3.928 3.960 0.118 0.000 0.296 224 G HA3 -0.103 3.876 3.960 0.032 0.000 0.296 224 G C -1.712 173.185 174.900 -0.006 0.000 1.416 224 G CA -0.464 44.681 45.100 0.076 0.000 1.105 224 G HN -0.061 8.279 8.290 0.084 0.000 0.565 225 S N 3.634 119.339 115.700 0.008 0.000 2.433 225 S HA 0.186 4.634 4.470 -0.037 0.000 0.310 225 S C 0.017 174.603 174.600 -0.024 0.000 1.097 225 S CA -0.536 57.654 58.200 -0.017 0.000 1.103 225 S CB 1.048 64.249 63.200 0.001 0.000 0.992 225 S HN 0.039 8.368 8.310 0.032 0.000 0.469 226 L N 2.614 123.814 121.223 -0.039 0.000 3.429 226 L HA 0.410 4.737 4.340 -0.020 0.000 0.311 226 L C 0.657 177.510 176.870 -0.027 0.000 1.274 226 L CA -0.006 54.816 54.840 -0.031 0.000 1.037 226 L CB -0.079 41.956 42.059 -0.040 0.000 1.433 226 L HN 0.214 8.413 8.230 -0.052 0.000 0.614 227 E N 0.914 121.098 120.200 -0.028 0.000 2.273 227 E HA -0.188 4.147 4.350 -0.025 0.000 0.198 227 E C -0.312 176.279 176.600 -0.016 0.000 1.002 227 E CA 1.101 57.487 56.400 -0.023 0.000 0.828 227 E CB 0.004 29.690 29.700 -0.023 0.000 0.747 227 E HN -0.051 8.291 8.360 -0.030 0.000 0.491 228 E N -2.584 117.608 120.200 -0.013 0.000 5.234 228 E HA -0.257 4.089 4.350 -0.006 0.000 0.170 228 E C -1.459 175.137 176.600 -0.008 0.000 1.556 228 E CA 0.512 56.907 56.400 -0.008 0.000 1.185 228 E CB -1.013 28.682 29.700 -0.008 0.000 1.023 228 E HN -0.107 8.203 8.360 -0.014 0.041 0.337 229 K N 3.454 123.850 120.400 -0.007 0.000 2.814 229 K HA 0.235 4.551 4.320 -0.007 0.000 0.205 229 K C -1.368 175.229 176.600 -0.005 0.000 1.093 229 K CA -0.567 55.716 56.287 -0.007 0.000 1.035 229 K CB 0.125 32.619 32.500 -0.011 0.000 1.220 229 K HN -0.099 8.148 8.250 -0.006 0.000 0.576 230 I N 2.648 123.218 120.570 -0.001 0.000 2.577 230 I HA 0.270 4.441 4.170 0.002 0.000 0.300 230 I C -0.379 175.740 176.117 0.003 0.000 0.990 230 I CA -1.676 59.626 61.300 0.003 0.000 1.283 230 I CB 0.959 38.965 38.000 0.009 0.000 1.411 230 I HN 0.349 8.559 8.210 -0.000 0.000 0.515 231 G N 2.389 111.192 108.800 0.005 0.000 3.748 231 G HA2 0.065 4.030 3.960 0.010 0.000 0.292 231 G HA3 0.065 4.022 3.960 -0.004 0.000 0.292 231 G C -0.904 174.002 174.900 0.010 0.000 3.340 231 G CA 0.327 45.430 45.100 0.005 0.000 0.603 231 G HN 0.179 8.474 8.290 0.007 0.000 0.290 232 C N 2.266 121.586 119.300 0.032 0.000 2.336 232 C HA 0.386 4.868 4.460 0.037 0.000 0.332 232 C C -1.855 173.187 174.990 0.086 0.000 1.375 232 C CA -2.775 56.278 59.018 0.057 0.000 1.785 232 C CB -1.636 26.152 27.740 0.080 0.000 2.407 232 C HN 0.240 8.491 8.230 0.036 0.000 0.562 233 L N 2.105 123.359 121.223 0.053 0.000 2.470 233 L HA 0.289 4.691 4.340 0.105 0.000 0.268 233 L C -2.617 174.256 176.870 0.006 0.000 0.964 233 L CA -0.328 54.545 54.840 0.055 0.000 0.839 233 L CB 3.588 45.675 42.059 0.047 0.000 1.276 233 L HN -0.741 7.423 8.230 0.026 0.082 0.403 234 L N 1.531 122.752 121.223 -0.004 0.000 2.323 234 L HA 0.635 4.958 4.340 -0.029 0.000 0.265 234 L C -2.421 174.337 176.870 -0.188 0.000 1.012 234 L CA -2.515 52.308 54.840 -0.028 0.000 0.820 234 L CB 3.629 45.734 42.059 0.077 0.000 1.334 234 L HN -0.184 8.066 8.230 0.033 0.000 0.427 235 K N -1.182 119.100 120.400 -0.196 0.000 2.385 235 K HA 0.727 4.588 4.320 -0.975 -0.126 0.248 235 K C -1.667 174.769 176.600 -0.273 0.000 0.955 235 K CA -1.589 54.405 56.287 -0.489 0.000 0.816 235 K CB 3.917 36.251 32.500 -0.278 0.000 1.250 235 K HN -0.387 7.822 8.250 -0.068 0.000 0.434 236 F N -2.690 117.310 119.950 0.083 0.000 2.577 236 F HA 1.157 6.010 4.527 0.240 -0.182 0.318 236 F C -1.728 174.133 175.800 0.102 0.000 1.065 236 F CA -3.676 54.417 58.000 0.155 0.000 0.929 236 F CB 3.409 42.463 39.000 0.090 0.000 1.237 236 F HN 0.852 8.260 8.300 -1.486 0.000 0.468 237 S N -1.374 114.557 115.700 0.385 0.000 2.541 237 S HA 0.477 5.120 4.470 0.288 0.000 0.271 237 S C -0.744 173.969 174.600 0.188 0.000 1.133 237 S CA -0.924 57.428 58.200 0.254 0.000 0.876 237 S CB 3.327 66.624 63.200 0.163 0.000 1.105 237 S HN 0.559 9.004 8.310 0.369 0.086 0.470 238 G N 0.993 109.881 108.800 0.146 0.000 2.233 238 G HA2 -0.193 3.819 3.960 0.088 0.000 0.162 238 G HA3 -0.193 3.829 3.960 0.104 0.000 0.162 238 G C -2.102 172.846 174.900 0.080 0.000 1.327 238 G CA 0.149 45.311 45.100 0.103 0.000 1.187 238 G HN -0.175 8.207 8.290 0.154 0.000 0.479 239 D N 4.604 125.038 120.400 0.057 0.000 2.349 239 D HA -0.052 4.608 4.640 0.033 0.000 0.266 239 D C -0.640 175.664 176.300 0.007 0.000 1.293 239 D CA 1.160 55.179 54.000 0.031 0.000 0.926 239 D CB -0.175 40.638 40.800 0.022 0.000 1.090 239 D HN -0.201 8.206 8.370 0.060 0.000 0.502 240 L N 3.237 124.465 121.223 0.007 0.000 2.325 240 L HA 0.081 4.364 4.340 -0.095 0.000 0.278 240 L C -1.239 175.576 176.870 -0.092 0.000 1.023 240 L CA -0.730 54.081 54.840 -0.048 0.000 0.811 240 L CB 3.018 45.098 42.059 0.035 0.000 1.249 240 L HN -0.269 7.979 8.230 0.030 0.000 0.431 241 D N 1.132 121.437 120.400 -0.159 0.000 2.340 241 D HA 0.007 4.588 4.640 -0.099 0.000 0.251 241 D C -1.083 175.097 176.300 -0.200 0.000 1.080 241 D CA -0.393 53.519 54.000 -0.147 0.000 0.971 241 D CB 0.977 41.690 40.800 -0.146 0.000 1.137 241 D HN 0.023 8.271 8.370 -0.203 0.000 0.475 242 D N -1.388 118.926 120.400 -0.144 0.000 2.454 242 D HA 0.039 4.549 4.640 -0.216 0.000 0.214 242 D C 0.625 176.851 176.300 -0.123 0.000 1.088 242 D CA 0.798 54.711 54.000 -0.145 0.000 0.855 242 D CB 0.036 40.792 40.800 -0.073 0.000 1.025 242 D HN 0.062 8.369 8.370 -0.105 0.000 0.502 243 Q N -0.854 118.883 119.800 -0.104 0.000 2.390 243 Q HA -0.095 4.202 4.340 -0.073 0.000 0.216 243 Q C -0.108 175.835 176.000 -0.095 0.000 0.916 243 Q CA 0.914 56.668 55.803 -0.083 0.000 0.911 243 Q CB 0.710 29.411 28.738 -0.060 0.000 1.035 243 Q HN -0.427 7.782 8.270 -0.101 0.000 0.541 244 T N 1.549 116.037 114.554 -0.110 0.000 2.848 244 T HA -0.242 4.054 4.350 -0.090 0.000 0.340 244 T C -0.735 173.894 174.700 -0.118 0.000 1.091 244 T CA 1.953 63.986 62.100 -0.111 0.000 1.123 244 T CB 0.351 69.139 68.868 -0.134 0.000 1.042 244 T HN -0.344 7.828 8.240 -0.113 0.000 0.544 245 C N 1.982 121.223 119.300 -0.098 0.000 2.562 245 C HA 0.147 4.549 4.460 -0.096 0.000 0.332 245 C C 0.995 175.934 174.990 -0.085 0.000 1.201 245 C CA -1.399 57.566 59.018 -0.088 0.000 1.803 245 C CB 3.790 31.491 27.740 -0.065 0.000 2.328 245 C HN 0.315 8.492 8.230 -0.090 0.000 0.500 246 R N 1.623 122.077 120.500 -0.076 0.000 2.115 246 R HA -0.344 3.966 4.340 -0.049 0.000 0.230 246 R C 1.739 178.031 176.300 -0.014 0.000 1.111 246 R CA 3.742 59.813 56.100 -0.049 0.000 0.976 246 R CB -0.086 30.176 30.300 -0.064 0.000 0.870 246 R HN 0.582 8.807 8.270 -0.074 0.000 0.445 247 E N -1.134 119.035 120.200 -0.052 0.000 2.118 247 E HA -0.340 3.922 4.350 -0.147 0.000 0.195 247 E C 1.920 178.504 176.600 -0.027 0.000 0.992 247 E CA 3.962 60.318 56.400 -0.073 0.000 0.804 247 E CB -0.444 29.209 29.700 -0.078 0.000 0.741 247 E HN 0.374 8.682 8.360 -0.058 0.018 0.458 248 D N -1.101 119.270 120.400 -0.048 0.000 2.103 248 D HA -0.154 4.449 4.640 -0.062 0.000 0.199 248 D C 2.542 178.764 176.300 -0.130 0.000 0.978 248 D CA 3.156 57.113 54.000 -0.072 0.000 0.829 248 D CB 0.035 40.789 40.800 -0.077 0.000 0.981 248 D HN -0.651 7.676 8.370 -0.055 0.009 0.464 249 L N -3.973 117.172 121.223 -0.131 0.000 2.109 249 L HA -0.145 3.924 4.340 -0.452 0.000 0.207 249 L C 1.713 178.282 176.870 -0.502 0.000 1.086 249 L CA 3.141 57.801 54.840 -0.299 0.000 0.760 249 L CB -0.867 41.180 42.059 -0.020 0.000 0.910 249 L HN -0.841 7.341 8.230 -0.079 0.000 0.437 250 H N -0.218 118.782 119.070 -0.116 0.000 2.387 250 H HA -0.355 4.472 4.556 0.453 0.000 0.299 250 H C 1.593 176.867 175.328 -0.091 0.000 1.099 250 H CA 3.688 59.768 56.048 0.053 0.000 1.315 250 H CB 0.594 30.358 29.762 0.005 0.000 1.380 250 H HN 0.246 8.496 8.280 0.134 0.111 0.513 251 I N -2.930 117.688 120.570 0.081 0.000 2.439 251 I HA -0.287 3.946 4.170 0.106 0.000 0.251 251 I C 2.805 178.810 176.117 -0.188 0.000 1.139 251 I CA 1.851 63.163 61.300 0.020 0.000 1.438 251 I CB -1.216 36.812 38.000 0.047 0.000 1.085 251 I HN -0.603 7.656 8.210 0.106 0.014 0.427 252 L N -0.666 120.300 121.223 -0.427 0.000 2.131 252 L HA -0.220 3.986 4.340 -0.222 0.000 0.210 252 L C 0.912 177.602 176.870 -0.301 0.000 1.092 252 L CA 3.229 57.808 54.840 -0.436 0.000 0.759 252 L CB -0.503 41.177 42.059 -0.633 0.000 0.903 252 L HN -0.807 6.992 8.230 -0.520 0.119 0.435 253 F N -5.074 114.957 119.950 0.135 0.000 2.802 253 F HA -0.059 4.669 4.527 0.335 0.000 0.300 253 F C 0.372 176.291 175.800 0.198 0.000 1.168 253 F CA 0.258 58.423 58.000 0.276 0.000 1.433 253 F CB -1.309 37.962 39.000 0.450 0.000 1.115 253 F HN -0.640 7.038 8.300 -1.010 0.016 0.582 254 S N 0.861 116.649 115.700 0.147 0.000 2.612 254 S HA -0.197 4.345 4.470 0.120 0.000 0.253 254 S C 0.538 175.227 174.600 0.149 0.000 1.346 254 S CA 1.441 59.708 58.200 0.112 0.000 0.976 254 S CB 0.219 63.439 63.200 0.034 0.000 0.949 254 S HN -0.694 7.415 8.310 0.010 0.206 0.584 255 N N -1.248 117.523 118.700 0.119 0.000 2.693 255 N HA -0.368 4.425 4.740 0.088 0.000 0.249 255 N C -1.762 173.871 175.510 0.207 0.000 1.119 255 N CA 1.373 54.478 53.050 0.090 0.000 0.717 255 N CB -0.456 38.027 38.487 -0.008 0.000 1.071 255 N HN 0.507 8.950 8.380 0.104 0.000 0.555 256 H N -5.775 113.366 119.070 0.118 0.000 4.824 256 H HA -0.044 4.559 4.556 0.079 0.000 0.420 256 H C -2.163 173.263 175.328 0.163 0.000 1.215 256 H CA -0.307 55.809 56.048 0.113 0.000 1.287 256 H CB 0.660 30.485 29.762 0.106 0.000 3.977 256 H HN -0.149 8.271 8.280 0.291 0.034 0.643 257 G N -1.327 107.655 108.800 0.303 0.000 3.373 257 G HA2 -0.221 3.931 3.960 0.320 0.000 0.685 257 G HA3 -0.221 3.911 3.960 0.286 0.000 0.685 257 G C -2.178 173.104 174.900 0.636 0.000 1.166 257 G CA -0.429 44.905 45.100 0.391 0.000 1.063 257 G HN -0.374 8.082 8.290 0.277 0.000 0.481 258 E N 2.782 123.206 120.200 0.372 0.000 2.283 258 E HA 0.037 4.365 4.350 -0.035 0.000 0.271 258 E C -0.395 175.906 176.600 -0.498 0.000 1.031 258 E CA -1.129 55.259 56.400 -0.021 0.000 0.868 258 E CB 2.052 31.724 29.700 -0.046 0.000 1.094 258 E HN -0.177 8.367 8.360 0.307 0.000 0.401 259 I N 2.595 122.584 120.570 -0.969 0.000 2.529 259 I HA -0.165 2.666 4.170 -2.233 0.000 0.284 259 I C -0.644 175.346 176.117 -0.213 0.000 1.082 259 I CA 1.995 62.647 61.300 -1.080 0.000 1.406 259 I CB 0.474 38.144 38.000 -0.551 0.000 1.405 259 I HN 0.280 7.895 8.210 -0.992 0.000 0.548 260 K N 8.914 129.241 120.400 -0.122 0.000 2.313 260 K HA 0.040 4.452 4.320 0.154 0.000 0.197 260 K C -0.949 175.816 176.600 0.275 0.000 1.061 260 K CA 0.950 57.314 56.287 0.129 0.000 0.980 260 K CB 2.806 35.395 32.500 0.148 0.000 0.888 260 K HN 0.494 8.489 8.250 -0.254 0.103 0.502 261 W N -1.869 119.424 121.300 -0.012 0.000 3.464 261 W HA 0.153 4.822 4.660 0.015 0.000 0.292 261 W C -3.287 173.243 176.519 0.018 0.000 1.262 261 W CA -0.327 57.025 57.345 0.011 0.000 1.202 261 W CB 2.874 32.345 29.460 0.018 0.000 1.334 261 W HN -0.028 8.219 8.180 0.110 0.000 0.561 262 I N 3.909 123.674 120.570 -1.342 0.000 2.466 262 I HA 0.290 4.158 4.170 -0.729 -0.135 0.289 262 I C -1.732 173.415 176.117 -1.618 0.000 1.026 262 I CA -1.065 59.557 61.300 -1.129 0.000 1.078 262 I CB 3.048 40.734 38.000 -0.523 0.000 1.249 262 I HN 0.046 7.413 8.210 -1.405 0.000 0.429 263 D N 5.954 125.854 120.400 -0.832 0.000 2.440 263 D HA 0.236 4.705 4.640 -0.287 0.000 0.239 263 D C -2.179 174.102 176.300 -0.032 0.000 1.084 263 D CA -0.985 52.837 54.000 -0.298 0.000 0.843 263 D CB 1.183 42.015 40.800 0.054 0.000 1.097 263 D HN 0.520 8.546 8.370 -0.574 0.000 0.531 264 F N 4.067 123.955 119.950 -0.103 0.000 2.495 264 F HA 0.254 4.775 4.527 -0.010 0.000 0.327 264 F C -1.549 174.257 175.800 0.010 0.000 1.103 264 F CA -0.585 57.400 58.000 -0.026 0.000 0.949 264 F CB 2.053 41.036 39.000 -0.028 0.000 1.142 264 F HN 0.193 8.567 8.300 0.123 0.000 0.457 265 V N 6.954 126.312 119.914 -0.927 0.000 2.407 265 V HA 0.129 4.096 4.120 -0.254 0.000 0.278 265 V C -0.470 175.196 176.094 -0.714 0.000 1.037 265 V CA -1.386 60.572 62.300 -0.570 0.000 0.900 265 V CB 1.484 33.072 31.823 -0.391 0.000 0.983 265 V HN 0.690 8.188 8.190 -1.154 0.000 0.459 266 R N 8.055 128.440 120.500 -0.193 0.000 2.502 266 R HA -0.225 4.290 4.340 0.292 0.000 0.292 266 R C 0.647 176.927 176.300 -0.033 0.000 0.998 266 R CA 1.704 57.825 56.100 0.035 0.000 1.056 266 R CB 0.108 30.455 30.300 0.078 0.000 0.939 266 R HN 0.648 8.868 8.270 -0.083 0.000 0.411 267 G N 2.245 111.077 108.800 0.055 0.000 2.141 267 G HA2 -0.427 3.579 3.960 0.077 0.000 0.242 267 G HA3 -0.427 3.538 3.960 0.009 0.000 0.242 267 G C -0.984 173.896 174.900 -0.033 0.000 0.982 267 G CA -0.194 44.923 45.100 0.029 0.000 0.662 267 G HN 0.387 8.804 8.290 0.212 0.000 0.527 268 A N 0.228 122.952 122.820 -0.161 0.000 2.240 268 A HA 0.177 4.418 4.320 -0.132 0.000 0.292 268 A C -1.055 176.532 177.584 0.004 0.000 1.121 268 A CA -0.624 51.297 52.037 -0.193 0.000 0.851 268 A CB 1.073 19.746 19.000 -0.545 0.000 1.167 268 A HN -0.339 7.589 8.150 -0.285 0.050 0.503 269 K N -3.344 117.072 120.400 0.027 0.000 2.387 269 K HA 0.057 4.458 4.320 0.135 0.000 0.203 269 K C -1.273 175.426 176.600 0.164 0.000 1.030 269 K CA -0.068 56.282 56.287 0.105 0.000 1.099 269 K CB 0.398 32.936 32.500 0.063 0.000 0.863 269 K HN 0.254 8.491 8.250 -0.023 0.000 0.529 270 E N -2.274 118.039 120.200 0.187 0.000 2.315 270 E HA 0.111 4.698 4.350 0.371 -0.014 0.256 270 E C -2.069 174.752 176.600 0.368 0.000 1.148 270 E CA -1.097 55.478 56.400 0.291 0.000 0.898 270 E CB 2.465 32.265 29.700 0.166 0.000 1.708 270 E HN -0.651 7.703 8.360 0.092 0.061 0.473 271 G N -3.097 105.926 108.800 0.372 0.000 2.632 271 G HA2 0.595 4.616 3.960 0.102 0.000 0.292 271 G HA3 0.595 5.036 3.960 0.801 0.000 0.292 271 G C -3.048 171.484 174.900 -0.614 0.000 1.465 271 G CA 0.370 45.633 45.100 0.271 0.000 0.824 271 G HN 0.043 8.522 8.290 0.315 0.000 0.509 272 I N 0.008 120.302 120.570 -0.459 0.000 2.693 272 I HA 0.746 4.475 4.170 -0.954 -0.131 0.303 272 I C -1.743 174.107 176.117 -0.445 0.000 1.025 272 I CA -1.349 59.586 61.300 -0.609 0.000 1.086 272 I CB 4.405 42.237 38.000 -0.281 0.000 1.268 272 I HN -0.207 7.989 8.210 -0.196 -0.104 0.440 273 I N 2.177 122.529 120.570 -0.363 0.000 2.571 273 I HA 0.465 4.627 4.170 -0.266 -0.151 0.286 273 I C -1.684 174.462 176.117 0.049 0.000 1.134 273 I CA -0.806 60.391 61.300 -0.171 0.000 1.052 273 I CB 3.489 41.425 38.000 -0.105 0.000 1.237 273 I HN 0.756 8.732 8.210 -0.389 0.000 0.435 274 L N 6.943 128.225 121.223 0.098 0.000 2.312 274 L HA 0.530 5.135 4.340 0.259 -0.110 0.281 274 L C -2.152 174.890 176.870 0.287 0.000 1.070 274 L CA -1.040 53.942 54.840 0.237 0.000 0.805 274 L CB 2.444 44.639 42.059 0.226 0.000 1.174 274 L HN -0.038 8.218 8.230 0.043 0.000 0.434 275 F N 2.910 122.899 119.950 0.066 0.000 2.380 275 F HA 0.071 4.808 4.527 0.094 -0.154 0.319 275 F C 0.311 176.169 175.800 0.097 0.000 1.113 275 F CA 0.075 58.123 58.000 0.081 0.000 1.056 275 F CB 1.778 40.814 39.000 0.060 0.000 1.289 275 F HN -0.368 8.261 8.300 0.548 0.000 0.515 276 K N -0.111 120.426 120.400 0.228 0.000 2.305 276 K HA -0.198 4.210 4.320 0.148 0.000 0.199 276 K C 0.617 177.321 176.600 0.173 0.000 1.047 276 K CA 2.256 58.645 56.287 0.170 0.000 0.976 276 K CB 0.610 33.192 32.500 0.136 0.000 0.765 276 K HN 0.158 8.514 8.250 0.176 0.000 0.474 277 E N -2.801 117.533 120.200 0.223 0.000 2.434 277 E HA -0.014 4.406 4.350 0.117 0.000 0.207 277 E C -0.922 175.752 176.600 0.125 0.000 0.929 277 E CA -0.039 56.453 56.400 0.153 0.000 1.001 277 E CB 1.317 31.109 29.700 0.153 0.000 1.016 277 E HN -0.211 8.317 8.360 0.326 0.027 0.502 278 K N -3.003 117.497 120.400 0.167 0.000 2.939 278 K HA -0.048 4.322 4.320 0.082 0.000 0.388 278 K C -1.861 174.697 176.600 -0.070 0.000 1.348 278 K CA 0.369 56.693 56.287 0.062 0.000 1.088 278 K CB 0.803 33.303 32.500 -0.000 0.000 1.345 278 K HN -0.381 8.052 8.250 0.305 0.000 0.442 279 A N 6.275 129.072 122.820 -0.038 0.000 1.873 279 A HA -0.221 3.511 4.320 -0.979 0.000 0.215 279 A C 1.238 178.625 177.584 -0.329 0.000 1.186 279 A CA 3.394 55.251 52.037 -0.300 0.000 0.616 279 A CB -0.227 18.804 19.000 0.052 0.000 0.823 279 A HN 0.739 8.823 8.150 0.077 0.112 0.442 280 K N -1.154 119.150 120.400 -0.160 0.000 2.152 280 K HA -0.350 3.893 4.320 -0.129 0.000 0.206 280 K C 2.171 178.658 176.600 -0.188 0.000 1.048 280 K CA 2.611 58.812 56.287 -0.142 0.000 0.933 280 K CB -0.733 31.718 32.500 -0.083 0.000 0.721 280 K HN -0.138 8.057 8.250 -0.092 0.000 0.447 281 E N -0.564 119.516 120.200 -0.200 0.000 2.021 281 E HA -0.194 4.058 4.350 -0.164 0.000 0.189 281 E C 1.855 178.289 176.600 -0.277 0.000 0.980 281 E CA 3.083 59.367 56.400 -0.195 0.000 0.803 281 E CB -0.431 29.190 29.700 -0.132 0.000 0.766 281 E HN -0.206 7.916 8.360 -0.183 0.129 0.449 282 A N -0.782 121.799 122.820 -0.397 0.000 1.968 282 A HA -0.026 4.305 4.320 -0.237 -0.153 0.217 282 A C 2.343 179.665 177.584 -0.436 0.000 1.169 282 A CA 2.676 54.459 52.037 -0.424 0.000 0.638 282 A CB -0.080 18.466 19.000 -0.756 0.000 0.812 282 A HN -0.045 7.833 8.150 -0.453 0.000 0.446 283 L N -2.592 118.327 121.223 -0.506 0.000 2.068 283 L HA -0.069 3.816 4.340 -0.759 0.000 0.204 283 L C 1.855 178.454 176.870 -0.452 0.000 1.076 283 L CA 3.199 57.762 54.840 -0.463 0.000 0.753 283 L CB -0.125 41.870 42.059 -0.107 0.000 0.910 283 L HN 0.794 8.544 8.230 -0.572 0.138 0.439 284 G N -2.524 106.095 108.800 -0.302 0.000 2.421 284 G HA2 -0.321 3.494 3.960 -0.240 0.000 0.217 284 G HA3 -0.321 3.589 3.960 -0.185 -0.061 0.217 284 G C 0.786 175.551 174.900 -0.226 0.000 1.143 284 G CA 1.667 46.626 45.100 -0.236 0.000 0.784 284 G HN -0.141 7.865 8.290 -0.273 0.120 0.541 285 K N 2.148 122.403 120.400 -0.242 0.000 2.031 285 K HA -0.221 3.987 4.320 -0.187 0.000 0.205 285 K C 1.623 178.121 176.600 -0.169 0.000 1.049 285 K CA 2.796 58.947 56.287 -0.226 0.000 0.939 285 K CB 0.076 32.379 32.500 -0.327 0.000 0.717 285 K HN -0.054 7.916 8.250 -0.267 0.119 0.438 286 A N -2.659 120.053 122.820 -0.179 0.000 1.970 286 A HA -0.118 4.235 4.320 0.055 0.000 0.216 286 A C 1.506 178.952 177.584 -0.230 0.000 1.170 286 A CA 2.395 54.377 52.037 -0.090 0.000 0.645 286 A CB -0.358 18.629 19.000 -0.021 0.000 0.816 286 A HN -0.218 7.669 8.150 -0.244 0.116 0.447 287 K N -2.466 117.692 120.400 -0.403 0.000 2.148 287 K HA -0.255 3.810 4.320 -0.494 -0.041 0.204 287 K C 1.236 177.702 176.600 -0.223 0.000 1.050 287 K CA 2.715 58.749 56.287 -0.421 0.000 0.942 287 K CB 0.125 32.336 32.500 -0.482 0.000 0.724 287 K HN 0.196 8.042 8.250 -0.436 0.142 0.446 288 D N -0.635 119.660 120.400 -0.174 0.000 2.234 288 D HA -0.130 4.449 4.640 -0.101 0.000 0.205 288 D C 1.649 177.909 176.300 -0.067 0.000 0.962 288 D CA 2.142 56.078 54.000 -0.107 0.000 0.855 288 D CB -0.493 40.247 40.800 -0.100 0.000 0.951 288 D HN -0.485 7.556 8.370 -0.199 0.210 0.500 289 A N -1.879 120.910 122.820 -0.051 0.000 2.117 289 A HA -0.272 4.059 4.320 0.018 0.000 0.224 289 A C 0.267 177.843 177.584 -0.013 0.000 1.167 289 A CA 2.201 54.236 52.037 -0.003 0.000 0.664 289 A CB 0.065 19.081 19.000 0.027 0.000 0.811 289 A HN -0.220 7.762 8.150 -0.072 0.124 0.470 290 N N -4.147 114.533 118.700 -0.033 0.000 3.379 290 N HA 0.001 4.733 4.740 -0.014 0.000 0.197 290 N C 1.395 176.887 175.510 -0.031 0.000 1.350 290 N CA 0.256 53.292 53.050 -0.024 0.000 1.140 290 N CB 1.119 39.594 38.487 -0.020 0.000 1.164 290 N HN -0.547 7.737 8.380 -0.056 0.063 0.627 291 N N -0.721 117.955 118.700 -0.039 0.000 2.439 291 N HA 0.148 4.871 4.740 -0.027 0.000 0.176 291 N C 0.597 176.077 175.510 -0.050 0.000 1.029 291 N CA 0.646 53.674 53.050 -0.036 0.000 0.886 291 N CB 2.256 40.727 38.487 -0.028 0.000 1.057 291 N HN 0.215 8.568 8.380 -0.045 0.000 0.437 292 G N -2.034 106.721 108.800 -0.075 0.000 2.425 292 G HA2 -0.255 3.878 3.960 -0.101 0.000 0.177 292 G HA3 -0.255 3.665 3.960 -0.068 0.000 0.177 292 G C -2.406 172.425 174.900 -0.114 0.000 0.999 292 G CA -0.158 44.889 45.100 -0.089 0.000 0.723 292 G HN -0.125 8.113 8.290 -0.087 0.000 0.491 293 N N -0.291 118.341 118.700 -0.113 0.000 2.399 293 N HA 0.238 4.896 4.740 -0.137 0.000 0.280 293 N C -1.601 173.786 175.510 -0.206 0.000 1.008 293 N CA -0.971 52.005 53.050 -0.124 0.000 0.894 293 N CB 2.705 41.166 38.487 -0.043 0.000 1.273 293 N HN -0.608 7.657 8.380 -0.093 0.059 0.486 294 L N 3.765 124.718 121.223 -0.450 0.000 2.326 294 L HA 0.255 4.354 4.340 -0.402 0.000 0.278 294 L C -1.054 175.691 176.870 -0.208 0.000 1.092 294 L CA -1.527 52.888 54.840 -0.708 0.000 0.810 294 L CB 2.173 43.034 42.059 -1.998 0.000 1.153 294 L HN -0.363 7.569 8.230 -0.498 0.000 0.439 295 Q N 2.333 122.262 119.800 0.214 0.000 2.214 295 Q HA 0.288 5.026 4.340 0.402 -0.156 0.251 295 Q C -0.188 176.246 176.000 0.723 0.000 0.936 295 Q CA -1.250 54.809 55.803 0.427 0.000 0.894 295 Q CB 2.109 30.971 28.738 0.206 0.000 1.252 295 Q HN 0.317 8.664 8.270 0.128 0.000 0.448 296 L N 2.167 123.569 121.223 0.298 0.000 2.292 296 L HA 0.140 4.477 4.340 -0.006 0.000 0.284 296 L C -0.512 176.352 176.870 -0.010 0.000 1.065 296 L CA 0.350 55.136 54.840 -0.091 0.000 0.806 296 L CB 0.652 42.245 42.059 -0.777 0.000 1.175 296 L HN 0.589 8.947 8.230 0.176 -0.022 0.431 297 R N 2.962 123.500 120.500 0.063 0.000 3.936 297 R HA -0.284 4.036 4.340 -0.033 0.000 0.366 297 R C -0.836 175.488 176.300 0.039 0.000 1.158 297 R CA 0.695 56.793 56.100 -0.002 0.000 0.969 297 R CB -2.204 28.050 30.300 -0.075 0.000 1.504 297 R HN 0.617 9.009 8.270 0.204 0.000 0.538 298 N N -1.810 116.972 118.700 0.136 0.000 2.708 298 N HA -0.387 4.455 4.740 0.170 0.000 0.255 298 N C -1.504 174.047 175.510 0.070 0.000 1.046 298 N CA 1.220 54.339 53.050 0.116 0.000 0.715 298 N CB -0.688 37.833 38.487 0.057 0.000 0.895 298 N HN 0.024 8.506 8.380 0.250 0.047 0.545 299 K N -3.235 117.212 120.400 0.078 0.000 1.960 299 K HA -0.140 4.211 4.320 0.052 0.000 0.259 299 K C -2.658 173.958 176.600 0.027 0.000 1.181 299 K CA 0.565 56.879 56.287 0.045 0.000 0.429 299 K CB -0.240 32.274 32.500 0.023 0.000 2.748 299 K HN -0.215 8.105 8.250 0.117 0.000 0.577 300 E N -3.652 116.571 120.200 0.038 0.000 3.182 300 E HA 0.083 4.426 4.350 -0.001 0.007 0.283 300 E C -2.741 173.874 176.600 0.024 0.000 1.167 300 E CA 0.581 56.981 56.400 -0.000 0.000 2.016 300 E CB 2.318 31.979 29.700 -0.064 0.000 2.094 300 E HN -0.344 8.062 8.360 0.077 0.000 1.000 301 V N -3.373 116.549 119.914 0.014 0.000 2.604 301 V HA 0.337 4.533 4.120 0.128 0.000 0.305 301 V C -0.983 175.308 176.094 0.327 0.000 1.043 301 V CA -2.751 59.611 62.300 0.104 0.000 0.888 301 V CB 1.112 32.921 31.823 -0.024 0.000 0.995 301 V HN -0.680 7.572 8.190 -0.041 -0.087 0.429 302 T N 6.205 120.969 114.554 0.349 0.000 2.817 302 T HA 0.743 5.658 4.350 0.411 -0.319 0.293 302 T C -0.067 174.998 174.700 0.609 0.000 0.964 302 T CA -2.031 60.312 62.100 0.406 0.000 1.085 302 T CB 0.978 69.958 68.868 0.186 0.000 0.921 302 T HN -0.210 8.183 8.240 0.255 0.000 0.502 303 W N 6.505 127.919 121.300 0.190 0.000 2.570 303 W HA 0.834 5.802 4.660 0.159 -0.212 0.337 303 W C -1.329 175.210 176.519 0.033 0.000 1.067 303 W CA -4.447 52.992 57.345 0.157 0.000 1.229 303 W CB 1.530 31.119 29.460 0.215 0.000 1.355 303 W HN 1.041 9.237 8.180 0.226 0.119 0.555 304 E N -0.502 119.803 120.200 0.174 0.000 2.321 304 E HA 0.327 4.673 4.350 -0.007 0.000 0.278 304 E C -1.607 175.005 176.600 0.021 0.000 0.902 304 E CA -1.641 54.785 56.400 0.043 0.000 0.758 304 E CB 4.033 33.751 29.700 0.029 0.000 1.213 304 E HN 0.774 9.148 8.360 0.182 0.095 0.426 305 V N 2.913 122.821 119.914 -0.011 0.000 2.585 305 V HA -0.125 3.985 4.120 -0.016 0.000 0.296 305 V C -0.448 175.635 176.094 -0.019 0.000 1.035 305 V CA -0.215 62.073 62.300 -0.020 0.000 1.084 305 V CB -0.380 31.421 31.823 -0.036 0.000 0.953 305 V HN 0.192 8.364 8.190 -0.031 0.000 0.483 306 L N 6.449 127.660 121.223 -0.020 0.000 2.553 306 L HA -0.028 4.303 4.340 -0.014 0.000 0.185 306 L C 0.291 177.152 176.870 -0.016 0.000 1.137 306 L CA 0.259 55.088 54.840 -0.017 0.000 0.919 306 L CB 0.753 42.799 42.059 -0.020 0.000 1.560 306 L HN -0.045 8.171 8.230 -0.023 0.000 0.515 307 E N -2.678 117.514 120.200 -0.014 0.000 2.284 307 E HA 0.115 4.457 4.350 -0.014 0.000 0.255 307 E C 1.390 177.984 176.600 -0.011 0.000 1.052 307 E CA -0.895 55.497 56.400 -0.013 0.000 0.904 307 E CB 1.641 31.334 29.700 -0.011 0.000 1.217 307 E HN -0.132 8.220 8.360 -0.013 0.000 0.438 308 G N 0.496 109.290 108.800 -0.010 0.000 2.469 308 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.219 308 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.219 308 G C 1.370 176.266 174.900 -0.006 0.000 1.150 308 G CA 2.456 47.551 45.100 -0.007 0.000 0.763 308 G HN 0.345 8.628 8.290 -0.011 0.000 0.561 309 E N 0.688 120.884 120.200 -0.006 0.000 2.046 309 E HA -0.157 4.190 4.350 -0.004 0.000 0.190 309 E C 2.263 178.859 176.600 -0.006 0.000 0.982 309 E CA 2.833 59.230 56.400 -0.005 0.000 0.800 309 E CB -0.266 29.430 29.700 -0.006 0.000 0.756 309 E HN 0.174 8.527 8.360 -0.007 0.003 0.449 310 V N -1.174 118.736 119.914 -0.008 0.000 2.488 310 V HA -0.336 3.778 4.120 -0.009 0.000 0.246 310 V C 2.050 178.137 176.094 -0.011 0.000 1.046 310 V CA 3.638 65.932 62.300 -0.010 0.000 1.053 310 V CB -0.166 31.650 31.823 -0.011 0.000 0.679 310 V HN -0.368 7.817 8.190 -0.008 0.000 0.458 311 E N 0.285 120.478 120.200 -0.010 0.000 2.110 311 E HA -0.362 3.979 4.350 -0.015 0.000 0.193 311 E C 2.072 178.671 176.600 -0.002 0.000 0.988 311 E CA 3.422 59.816 56.400 -0.009 0.000 0.804 311 E CB -0.204 29.491 29.700 -0.009 0.000 0.745 311 E HN 0.785 9.005 8.360 -0.010 0.134 0.458 312 K N -1.126 119.274 120.400 0.000 0.000 2.031 312 K HA -0.307 4.019 4.320 0.010 0.000 0.205 312 K C 2.153 178.757 176.600 0.006 0.000 1.049 312 K CA 3.171 59.461 56.287 0.006 0.000 0.939 312 K CB -0.280 32.222 32.500 0.003 0.000 0.717 312 K HN -0.590 7.648 8.250 -0.002 0.010 0.438 313 E N -1.068 119.133 120.200 0.001 0.000 2.114 313 E HA -0.387 3.965 4.350 0.003 0.000 0.199 313 E C 2.360 178.962 176.600 0.004 0.000 1.008 313 E CA 3.206 59.607 56.400 0.001 0.000 0.810 313 E CB -0.224 29.474 29.700 -0.004 0.000 0.739 313 E HN -0.595 7.765 8.360 -0.001 0.000 0.456 314 A N -1.807 121.014 122.820 0.001 0.000 1.930 314 A HA -0.101 4.221 4.320 0.003 0.000 0.215 314 A C 1.971 179.572 177.584 0.027 0.000 1.176 314 A CA 2.529 54.568 52.037 0.004 0.000 0.632 314 A CB -0.485 18.504 19.000 -0.018 0.000 0.819 314 A HN -0.620 7.520 8.150 -0.004 0.007 0.445 315 L N -0.566 120.674 121.223 0.028 0.000 2.042 315 L HA -0.431 3.950 4.340 0.068 0.000 0.210 315 L C 1.378 178.278 176.870 0.049 0.000 1.076 315 L CA 3.629 58.498 54.840 0.048 0.000 0.749 315 L CB -0.198 41.883 42.059 0.036 0.000 0.893 315 L HN -0.434 7.719 8.230 0.017 0.087 0.432 316 K N -1.795 118.624 120.400 0.032 0.000 2.025 316 K HA -0.416 3.918 4.320 0.023 0.000 0.207 316 K C 1.944 178.564 176.600 0.032 0.000 1.049 316 K CA 3.459 59.761 56.287 0.025 0.000 0.933 316 K CB -0.184 32.325 32.500 0.015 0.000 0.714 316 K HN -0.090 8.175 8.250 0.024 0.000 0.438 317 K N -0.603 119.819 120.400 0.036 0.000 2.103 317 K HA -0.287 4.052 4.320 0.033 0.000 0.207 317 K C 2.703 179.354 176.600 0.085 0.000 1.048 317 K CA 2.948 59.262 56.287 0.045 0.000 0.930 317 K CB -0.368 32.152 32.500 0.034 0.000 0.716 317 K HN -0.835 7.433 8.250 0.030 0.000 0.444 318 I N -1.268 119.376 120.570 0.122 0.000 2.361 318 I HA -0.393 3.995 4.170 0.364 0.000 0.251 318 I C 1.712 177.906 176.117 0.127 0.000 1.133 318 I CA 3.456 64.907 61.300 0.252 0.000 1.413 318 I CB -0.057 38.114 38.000 0.286 0.000 1.073 318 I HN 0.032 8.289 8.210 0.097 0.011 0.424 319 I N 0.265 120.861 120.570 0.043 0.000 2.233 319 I HA -0.503 3.603 4.170 -0.108 0.000 0.243 319 I C 1.305 177.385 176.117 -0.062 0.000 1.093 319 I CA 3.503 64.777 61.300 -0.044 0.000 1.380 319 I CB -0.014 37.975 38.000 -0.017 0.000 1.067 319 I HN -0.789 7.343 8.210 0.058 0.113 0.413 320 E N -0.142 120.047 120.200 -0.019 0.000 2.153 320 E HA -0.344 3.988 4.350 -0.031 0.000 0.194 320 E C 2.407 178.995 176.600 -0.021 0.000 0.988 320 E CA 3.333 59.721 56.400 -0.019 0.000 0.811 320 E CB -0.571 29.130 29.700 0.002 0.000 0.746 320 E HN -0.567 7.796 8.360 0.004 0.000 0.466 321 D N -1.173 119.232 120.400 0.007 0.000 2.123 321 D HA -0.184 4.483 4.640 0.046 0.000 0.200 321 D C 2.154 178.405 176.300 -0.082 0.000 0.976 321 D CA 3.043 57.068 54.000 0.042 0.000 0.831 321 D CB 0.363 41.280 40.800 0.194 0.000 0.974 321 D HN -0.430 7.937 8.370 0.034 0.024 0.469 322 Q N -0.333 119.294 119.800 -0.289 0.000 2.172 322 Q HA -0.292 3.640 4.340 -0.680 0.000 0.200 322 Q C 2.172 177.988 176.000 -0.307 0.000 0.964 322 Q CA 2.599 58.054 55.803 -0.580 0.000 0.855 322 Q CB -0.921 27.222 28.738 -0.992 0.000 0.918 322 Q HN -0.563 7.559 8.270 -0.246 0.000 0.444 323 Q N 0.073 119.753 119.800 -0.200 0.000 2.170 323 Q HA -0.332 3.932 4.340 -0.126 0.000 0.203 323 Q C 2.588 178.539 176.000 -0.082 0.000 0.976 323 Q CA 3.246 58.976 55.803 -0.121 0.000 0.858 323 Q CB -0.043 28.646 28.738 -0.082 0.000 0.907 323 Q HN 0.070 8.228 8.270 -0.187 0.000 0.433 324 E N -2.899 117.259 120.200 -0.069 0.000 2.318 324 E HA -0.070 4.267 4.350 -0.022 0.000 0.193 324 E C 1.189 177.770 176.600 -0.033 0.000 0.998 324 E CA 1.655 58.035 56.400 -0.033 0.000 0.859 324 E CB -0.167 29.525 29.700 -0.013 0.000 0.812 324 E HN -0.712 7.582 8.360 -0.079 0.019 0.492 325 S N -0.993 114.669 115.700 -0.062 0.000 2.436 325 S HA -0.144 4.323 4.470 -0.005 0.000 0.228 325 S C 1.180 175.748 174.600 -0.054 0.000 1.014 325 S CA 2.392 60.565 58.200 -0.044 0.000 0.950 325 S CB 0.621 63.779 63.200 -0.069 0.000 0.784 325 S HN -0.585 7.553 8.310 -0.102 0.111 0.504 326 L N 0.242 121.415 121.223 -0.084 0.000 2.249 326 L HA -0.093 4.216 4.340 -0.050 0.000 0.207 326 L C -0.473 176.385 176.870 -0.021 0.000 1.090 326 L CA 0.975 55.780 54.840 -0.060 0.000 0.802 326 L CB 0.847 42.852 42.059 -0.089 0.000 0.947 326 L HN -0.432 7.708 8.230 -0.113 0.022 0.453 327 N N -2.909 115.782 118.700 -0.015 0.000 4.931 327 N HA -0.282 4.469 4.740 0.018 0.000 0.352 327 N C -1.697 173.839 175.510 0.044 0.000 1.387 327 N CA 1.703 54.764 53.050 0.019 0.000 2.854 327 N CB 0.307 38.809 38.487 0.025 0.000 0.453 327 N HN -0.652 7.709 8.380 -0.033 0.000 0.814 328 K N -1.578 118.868 120.400 0.077 0.000 2.427 328 K HA 0.289 4.666 4.320 0.096 0.000 0.252 328 K C -1.298 175.424 176.600 0.204 0.000 0.931 328 K CA -0.581 55.766 56.287 0.100 0.000 0.793 328 K CB 1.727 34.251 32.500 0.041 0.000 1.211 328 K HN 0.008 8.306 8.250 0.080 0.000 0.426 329 W N 5.370 126.660 121.300 -0.016 0.000 2.362 329 W HA 0.212 4.865 4.660 -0.012 0.000 0.316 329 W C -1.689 174.823 176.519 -0.011 0.000 1.024 329 W CA -0.266 57.072 57.345 -0.012 0.000 1.270 329 W CB 0.079 29.532 29.460 -0.011 0.000 1.273 329 W HN 0.397 8.729 8.180 0.253 0.000 0.424 330 K N 3.762 123.767 120.400 -0.660 0.000 3.156 330 K HA -0.003 3.866 4.320 -0.752 0.000 0.253 330 K C -1.241 175.024 176.600 -0.558 0.000 2.437 330 K CA 0.287 56.203 56.287 -0.619 0.000 1.524 330 K CB 0.693 33.029 32.500 -0.275 0.000 2.703 330 K HN 0.166 8.097 8.250 -0.532 0.000 0.495 331 S N -1.769 113.729 115.700 -0.337 0.000 3.270 331 S HA -0.201 4.172 4.470 -0.162 0.000 0.293 331 S C 0.084 174.566 174.600 -0.198 0.000 1.278 331 S CA 0.912 58.967 58.200 -0.241 0.000 1.038 331 S CB -0.707 62.314 63.200 -0.299 0.000 1.218 331 S HN 0.026 8.184 8.310 -0.252 0.000 0.659 332 K N 0.354 120.637 120.400 -0.196 0.000 2.137 332 K HA -0.067 4.172 4.320 -0.136 0.000 0.202 332 K C 1.235 177.777 176.600 -0.096 0.000 1.052 332 K CA 1.043 57.246 56.287 -0.141 0.000 0.961 332 K CB 0.446 32.862 32.500 -0.140 0.000 0.741 332 K HN -0.175 7.878 8.250 -0.221 0.064 0.452 333 G N -1.685 107.062 108.800 -0.089 0.000 2.061 333 G HA2 -0.106 3.819 3.960 -0.059 0.000 0.059 333 G HA3 -0.106 3.821 3.960 -0.055 0.000 0.059 333 G C -1.055 173.812 174.900 -0.055 0.000 1.013 333 G CA -0.686 44.377 45.100 -0.063 0.000 1.185 333 G HN -0.441 7.787 8.290 -0.104 0.000 0.410 334 R N 0.000 120.473 120.500 -0.045 0.000 2.786 334 R HA 0.000 4.321 4.340 -0.032 0.000 0.208 334 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 334 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 334 R HN 0.000 8.245 8.270 -0.042 0.000 0.535