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 2jw8_1_A DATA FIRST_RESID 248 DATA SEQUENCE TKKSAAEASK KPRQKRTATK QYNVTQAFGR RGPEQTQGNF GDQDLIRQGT DATA SEQUENCE DYKHWPQIAQ FAPSASAFFG MSRIGMEVTP SGTWLTYHGA IKLDDKDPQF DATA SEQUENCE KDNVILLNKH IDAYKTFP 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 248 T HA 0.000 4.336 4.350 -0.023 0.000 0.228 248 T C 0.000 174.688 174.700 -0.020 0.000 1.109 248 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 248 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 249 K N 0.346 120.730 120.400 -0.026 0.000 2.435 249 K HA 0.365 4.673 4.320 -0.020 0.000 0.251 249 K C -1.071 175.515 176.600 -0.023 0.000 0.954 249 K CA -0.416 55.855 56.287 -0.027 0.000 0.820 249 K CB 1.838 34.312 32.500 -0.043 0.000 1.292 249 K HN 0.082 8.315 8.250 -0.029 0.000 0.436 250 K N -0.092 120.299 120.400 -0.015 0.000 2.504 250 K HA 0.186 4.503 4.320 -0.005 0.000 0.203 250 K C -0.480 176.119 176.600 -0.001 0.000 1.350 250 K CA 0.524 56.807 56.287 -0.005 0.000 0.953 250 K CB 1.133 33.634 32.500 0.002 0.000 1.243 250 K HN 0.156 8.399 8.250 -0.013 0.000 0.534 251 S N -1.622 114.076 115.700 -0.002 0.000 2.592 251 S HA 0.393 4.871 4.470 0.013 0.000 0.243 251 S C 0.599 175.198 174.600 -0.001 0.000 1.160 251 S CA -1.113 57.091 58.200 0.006 0.000 1.145 251 S CB 0.383 63.592 63.200 0.015 0.000 0.909 251 S HN -0.356 7.951 8.310 -0.005 0.000 0.487 252 A N 3.621 126.425 122.820 -0.026 0.000 2.024 252 A HA -0.214 4.087 4.320 -0.032 0.000 0.220 252 A C 1.560 179.139 177.584 -0.009 0.000 1.164 252 A CA 2.479 54.488 52.037 -0.047 0.000 0.643 252 A CB -0.916 18.012 19.000 -0.120 0.000 0.806 252 A HN 0.366 8.478 8.150 -0.036 0.016 0.451 253 A N -1.274 121.560 122.820 0.023 0.000 2.019 253 A HA -0.103 4.334 4.320 0.195 0.000 0.219 253 A C 2.131 179.757 177.584 0.069 0.000 1.164 253 A CA 2.187 54.282 52.037 0.096 0.000 0.644 253 A CB -0.369 18.685 19.000 0.089 0.000 0.805 253 A HN -0.059 8.363 8.150 0.004 -0.269 0.449 254 E N -1.362 118.863 120.200 0.042 0.000 2.338 254 E HA -0.219 4.151 4.350 0.034 0.000 0.197 254 E C 1.159 177.778 176.600 0.030 0.000 1.007 254 E CA 1.683 58.103 56.400 0.033 0.000 0.849 254 E CB -0.224 29.492 29.700 0.027 0.000 0.774 254 E HN -0.255 7.974 8.360 0.032 0.150 0.506 255 A N -1.425 121.415 122.820 0.035 0.000 2.168 255 A HA -0.056 4.277 4.320 0.022 0.000 0.215 255 A C -0.042 177.564 177.584 0.037 0.000 1.152 255 A CA 1.037 53.093 52.037 0.031 0.000 0.716 255 A CB 0.454 19.472 19.000 0.029 0.000 0.794 255 A HN -0.312 7.690 8.150 0.039 0.172 0.465 256 S N -3.768 111.959 115.700 0.044 0.000 2.840 256 S HA 0.285 4.767 4.470 0.019 0.000 0.307 256 S C -2.378 172.230 174.600 0.013 0.000 1.180 256 S CA -0.699 57.519 58.200 0.029 0.000 0.846 256 S CB 0.973 64.197 63.200 0.039 0.000 1.233 256 S HN -0.736 7.551 8.310 0.053 0.055 0.548 257 K N 0.170 120.566 120.400 -0.008 0.000 2.578 257 K HA 0.225 4.537 4.320 -0.015 0.000 0.250 257 K C -1.187 175.387 176.600 -0.042 0.000 0.955 257 K CA -0.301 55.975 56.287 -0.020 0.000 0.825 257 K CB 0.952 33.443 32.500 -0.015 0.000 1.151 257 K HN -0.046 8.196 8.250 -0.013 0.000 0.432 258 K N 3.995 124.360 120.400 -0.058 0.000 2.444 258 K HA 0.421 4.694 4.320 -0.078 0.000 0.252 258 K C -2.211 174.347 176.600 -0.070 0.000 0.993 258 K CA -2.875 53.362 56.287 -0.084 0.000 0.847 258 K CB 1.971 34.386 32.500 -0.141 0.000 1.340 258 K HN -0.087 8.134 8.250 -0.049 0.000 0.446 259 P HA 0.197 4.589 4.420 -0.047 0.000 0.276 259 P C -0.596 176.672 177.300 -0.052 0.000 1.253 259 P CA -0.274 62.795 63.100 -0.053 0.000 0.766 259 P CB 1.225 32.898 31.700 -0.045 0.000 0.845 260 R N 3.950 124.425 120.500 -0.041 0.000 2.115 260 R HA -0.346 3.971 4.340 -0.039 0.000 0.230 260 R C 2.029 178.332 176.300 0.004 0.000 1.111 260 R CA 2.264 58.350 56.100 -0.022 0.000 0.976 260 R CB -1.189 29.105 30.300 -0.010 0.000 0.870 260 R HN 0.421 8.666 8.270 -0.042 0.000 0.445 261 Q N 0.950 120.740 119.800 -0.017 0.000 2.167 261 Q HA -0.124 4.194 4.340 -0.037 0.000 0.202 261 Q C 1.012 177.007 176.000 -0.009 0.000 0.970 261 Q CA 2.271 58.056 55.803 -0.029 0.000 0.855 261 Q CB -0.799 27.909 28.738 -0.050 0.000 0.911 261 Q HN 0.269 8.508 8.270 -0.029 0.013 0.438 262 K N -2.885 117.514 120.400 -0.003 0.000 2.498 262 K HA 0.180 4.517 4.320 0.028 0.000 0.207 262 K C -0.795 175.824 176.600 0.031 0.000 1.033 262 K CA -1.558 54.737 56.287 0.013 0.000 1.138 262 K CB -0.176 32.318 32.500 -0.010 0.000 0.860 262 K HN -0.647 7.573 8.250 -0.017 0.020 0.490 263 R N 0.754 121.281 120.500 0.045 0.000 2.538 263 R HA -0.183 4.083 4.340 -0.123 0.000 0.282 263 R C -0.603 175.771 176.300 0.123 0.000 1.009 263 R CA 1.010 57.087 56.100 -0.037 0.000 1.063 263 R CB 0.089 30.292 30.300 -0.162 0.000 0.945 263 R HN -0.881 7.257 8.270 0.063 0.170 0.414 264 T N 5.077 119.620 114.554 -0.018 0.000 3.011 264 T HA 0.074 4.658 4.350 0.391 0.000 0.303 264 T C -1.880 172.766 174.700 -0.090 0.000 0.997 264 T CA -1.251 60.910 62.100 0.100 0.000 1.007 264 T CB 2.199 71.103 68.868 0.060 0.000 1.017 264 T HN -0.184 7.951 8.240 -0.174 0.000 0.443 265 A N 5.048 127.881 122.820 0.022 0.000 2.316 265 A HA 0.261 4.521 4.320 -0.100 0.000 0.284 265 A C -0.370 177.190 177.584 -0.041 0.000 1.115 265 A CA -0.374 51.662 52.037 -0.002 0.000 0.812 265 A CB 1.191 20.306 19.000 0.192 0.000 1.064 265 A HN 0.246 8.530 8.150 0.223 0.000 0.489 266 T N -2.317 112.241 114.554 0.007 0.000 2.930 266 T HA 0.471 4.789 4.350 -0.053 0.000 0.290 266 T C 1.262 175.987 174.700 0.040 0.000 1.052 266 T CA -2.889 59.208 62.100 -0.005 0.000 1.017 266 T CB 3.278 72.135 68.868 -0.018 0.000 1.137 266 T HN -0.234 8.062 8.240 0.093 0.000 0.511 267 K N -0.309 120.101 120.400 0.017 0.000 2.442 267 K HA -0.330 3.987 4.320 0.024 0.017 0.199 267 K C 0.678 177.300 176.600 0.037 0.000 1.044 267 K CA 2.818 59.120 56.287 0.025 0.000 0.941 267 K CB -0.644 31.866 32.500 0.017 0.000 0.759 267 K HN 0.832 9.080 8.250 -0.004 0.000 0.472 268 Q N -3.975 115.860 119.800 0.058 0.000 2.159 268 Q HA 0.098 4.458 4.340 0.034 0.000 0.217 268 Q C -1.220 174.846 176.000 0.109 0.000 0.818 268 Q CA -0.767 55.072 55.803 0.060 0.000 1.008 268 Q CB -0.253 28.514 28.738 0.048 0.000 1.148 268 Q HN -0.241 7.993 8.270 0.067 0.077 0.491 269 Y N 1.611 121.896 120.300 -0.026 0.000 2.545 269 Y HA 0.164 4.698 4.550 -0.027 0.000 0.348 269 Y C -2.158 173.729 175.900 -0.021 0.000 1.002 269 Y CA -1.204 56.878 58.100 -0.030 0.000 1.039 269 Y CB 3.325 41.758 38.460 -0.045 0.000 1.271 269 Y HN -0.195 8.028 8.280 0.160 0.153 0.467 270 N N 4.862 123.330 118.700 -0.388 0.000 2.405 270 N HA 0.008 4.707 4.740 -0.070 0.000 0.260 270 N C 0.704 176.233 175.510 0.033 0.000 1.152 270 N CA -0.466 52.478 53.050 -0.175 0.000 0.948 270 N CB -0.014 38.321 38.487 -0.254 0.000 1.111 270 N HN 0.244 8.012 8.380 -1.020 0.000 0.485 271 V N 3.820 123.811 119.914 0.129 0.000 2.392 271 V HA -0.418 3.872 4.120 0.282 0.000 0.249 271 V C 1.285 177.531 176.094 0.253 0.000 1.059 271 V CA 3.987 66.430 62.300 0.239 0.000 1.051 271 V CB -0.821 31.137 31.823 0.226 0.000 0.658 271 V HN 0.390 8.633 8.190 0.089 0.000 0.455 272 T N -6.926 107.725 114.554 0.162 0.000 2.833 272 T HA -0.379 4.336 4.350 0.207 -0.240 0.269 272 T C 1.627 176.397 174.700 0.116 0.000 1.054 272 T CA 2.749 64.939 62.100 0.150 0.000 1.135 272 T CB -0.252 68.675 68.868 0.099 0.000 0.869 272 T HN -0.013 8.288 8.240 0.113 0.007 0.466 273 Q N 0.692 120.526 119.800 0.056 0.000 2.096 273 Q HA -0.178 4.184 4.340 0.037 0.000 0.197 273 Q C 1.942 177.997 176.000 0.092 0.000 0.964 273 Q CA 2.005 57.830 55.803 0.036 0.000 0.838 273 Q CB -0.256 28.420 28.738 -0.105 0.000 0.906 273 Q HN -0.548 7.590 8.270 0.025 0.148 0.444 274 A N -1.381 121.507 122.820 0.114 0.000 1.877 274 A HA -0.203 4.056 4.320 -0.102 0.000 0.216 274 A C 0.753 178.081 177.584 -0.426 0.000 1.186 274 A CA 2.521 54.439 52.037 -0.199 0.000 0.620 274 A CB 0.226 18.953 19.000 -0.456 0.000 0.822 274 A HN -0.311 7.948 8.150 0.181 0.000 0.443 275 F N -3.020 117.020 119.950 0.150 0.000 2.432 275 F HA 0.142 4.744 4.527 0.126 0.000 0.247 275 F C 0.550 176.426 175.800 0.127 0.000 0.972 275 F CA 0.970 59.053 58.000 0.138 0.000 1.083 275 F CB 1.587 40.683 39.000 0.161 0.000 1.285 275 F HN -0.255 8.136 8.300 0.153 0.000 0.693 276 G N -3.870 105.138 108.800 0.347 0.000 2.576 276 G HA2 0.278 4.377 3.960 0.171 0.000 0.290 276 G HA3 0.278 4.523 3.960 0.204 -0.162 0.290 276 G C -2.493 172.521 174.900 0.189 0.000 1.442 276 G CA 0.083 45.313 45.100 0.217 0.000 0.792 276 G HN -0.426 8.123 8.290 0.432 0.000 0.491 277 R N -0.827 119.750 120.500 0.129 0.000 2.486 277 R HA 0.305 4.730 4.340 0.141 0.000 0.286 277 R C -0.815 175.531 176.300 0.075 0.000 0.999 277 R CA -1.300 54.866 56.100 0.111 0.000 0.993 277 R CB 1.563 31.912 30.300 0.081 0.000 1.084 277 R HN -0.075 8.259 8.270 0.107 0.000 0.487 278 R N 1.587 122.132 120.500 0.074 0.000 2.698 278 R HA -0.019 4.542 4.340 -0.025 -0.236 0.266 278 R C -0.480 175.748 176.300 -0.119 0.000 1.026 278 R CA -0.131 55.952 56.100 -0.028 0.000 1.102 278 R CB 0.036 30.289 30.300 -0.079 0.000 0.978 278 R HN 0.082 8.431 8.270 0.132 0.000 0.436 279 G N 0.617 109.231 108.800 -0.310 0.000 2.368 279 G HA2 0.219 3.998 3.960 -0.302 0.000 0.293 279 G HA3 0.219 4.066 3.960 -0.190 0.000 0.293 279 G C -2.885 171.688 174.900 -0.545 0.000 1.467 279 G CA -0.031 44.868 45.100 -0.335 0.000 0.804 279 G HN -0.368 7.668 8.290 -0.423 0.000 0.535 280 P HA 0.069 4.186 4.420 -0.505 0.000 0.258 280 P C -1.557 175.638 177.300 -0.175 0.000 1.403 280 P CA 0.140 63.042 63.100 -0.330 0.000 0.826 280 P CB -0.014 31.582 31.700 -0.173 0.000 1.414 281 E N -1.248 118.860 120.200 -0.152 0.000 2.340 281 E HA 0.230 4.547 4.350 -0.055 0.000 0.273 281 E C 0.215 176.787 176.600 -0.048 0.000 0.891 281 E CA -1.482 54.874 56.400 -0.073 0.000 0.757 281 E CB 2.420 32.089 29.700 -0.051 0.000 1.231 281 E HN -0.935 7.212 8.360 -0.194 0.096 0.439 282 Q N 2.038 121.830 119.800 -0.014 0.000 2.135 282 Q HA -0.404 3.952 4.340 0.027 0.000 0.204 282 Q C 0.837 176.856 176.000 0.030 0.000 0.981 282 Q CA 3.179 58.991 55.803 0.014 0.000 0.856 282 Q CB -0.540 28.206 28.738 0.014 0.000 0.902 282 Q HN 0.588 8.849 8.270 -0.015 0.000 0.425 283 T N -5.326 109.241 114.554 0.022 0.000 3.007 283 T HA -0.200 4.189 4.350 0.066 0.000 0.270 283 T C 1.089 175.819 174.700 0.050 0.000 1.107 283 T CA 1.984 64.109 62.100 0.043 0.000 1.118 283 T CB -0.722 68.161 68.868 0.025 0.000 0.889 283 T HN -0.182 8.051 8.240 0.005 0.011 0.506 284 Q N -0.273 119.541 119.800 0.023 0.000 2.013 284 Q HA 0.062 4.427 4.340 0.041 0.000 0.195 284 Q C 0.180 176.215 176.000 0.058 0.000 0.974 284 Q CA 0.658 56.474 55.803 0.022 0.000 0.826 284 Q CB 1.751 30.467 28.738 -0.035 0.000 0.895 284 Q HN -0.247 7.847 8.270 -0.001 0.175 0.448 285 G N -3.279 105.548 108.800 0.046 0.000 2.145 285 G HA2 -0.134 3.904 3.960 0.131 0.000 0.174 285 G HA3 -0.134 3.908 3.960 0.137 0.000 0.174 285 G C -1.809 173.151 174.900 0.101 0.000 1.726 285 G CA -0.344 44.820 45.100 0.106 0.000 1.080 285 G HN -0.526 7.764 8.290 -0.000 0.000 0.606 286 N N 3.117 121.903 118.700 0.144 0.000 2.421 286 N HA -0.043 4.822 4.740 0.208 0.000 0.201 286 N C -1.808 173.914 175.510 0.353 0.000 1.198 286 N CA 0.423 53.609 53.050 0.226 0.000 0.838 286 N CB 0.488 39.094 38.487 0.198 0.000 1.011 286 N HN 0.535 8.998 8.380 0.138 0.000 0.463 287 F N -1.389 118.645 119.950 0.139 0.000 2.623 287 F HA 0.147 4.884 4.527 0.170 -0.109 0.323 287 F C -1.867 174.044 175.800 0.184 0.000 1.158 287 F CA -0.454 57.640 58.000 0.157 0.000 1.030 287 F CB 2.471 41.545 39.000 0.123 0.000 1.280 287 F HN -0.685 7.710 8.300 0.323 0.098 0.474 288 G N 8.581 117.476 108.800 0.158 0.000 2.194 288 G HA2 -0.119 4.178 3.960 0.562 0.000 0.178 288 G HA3 -0.119 4.025 3.960 0.307 0.000 0.178 288 G C -1.936 172.989 174.900 0.043 0.000 2.173 288 G CA -0.051 45.217 45.100 0.279 0.000 1.042 288 G HN 0.202 8.259 8.290 -0.180 0.125 0.588 289 D N 1.987 122.198 120.400 -0.316 0.000 2.363 289 D HA -0.066 4.554 4.640 -0.033 0.000 0.240 289 D C 1.498 177.831 176.300 0.055 0.000 1.236 289 D CA -0.711 53.117 54.000 -0.287 0.000 0.927 289 D CB 1.518 41.857 40.800 -0.769 0.000 1.150 289 D HN -0.157 7.865 8.370 -0.579 0.000 0.458 290 Q N -3.879 115.984 119.800 0.105 0.000 2.488 290 Q HA -0.261 3.988 4.340 -0.152 0.000 0.211 290 Q C 0.138 176.035 176.000 -0.172 0.000 0.967 290 Q CA 2.408 58.099 55.803 -0.186 0.000 0.926 290 Q CB -0.473 27.924 28.738 -0.569 0.000 0.992 290 Q HN 0.504 8.888 8.270 0.191 0.000 0.506 291 D N 0.162 120.441 120.400 -0.201 0.000 2.201 291 D HA -0.020 4.568 4.640 -0.086 0.000 0.209 291 D C 1.748 177.780 176.300 -0.447 0.000 0.961 291 D CA 2.641 56.519 54.000 -0.202 0.000 0.861 291 D CB 0.441 41.248 40.800 0.013 0.000 0.997 291 D HN -0.352 8.100 8.370 -0.244 -0.229 0.486 292 L N 0.851 121.624 121.223 -0.749 0.000 1.989 292 L HA -0.302 3.467 4.340 -0.952 0.000 0.211 292 L C 1.131 177.900 176.870 -0.168 0.000 1.071 292 L CA 3.186 57.667 54.840 -0.599 0.000 0.749 292 L CB 0.028 41.975 42.059 -0.187 0.000 0.890 292 L HN 0.088 8.298 8.230 -0.690 -0.394 0.431 293 I N -6.663 113.867 120.570 -0.067 0.000 2.530 293 I HA -0.477 3.726 4.170 0.055 0.000 0.257 293 I C 1.310 177.417 176.117 -0.016 0.000 1.179 293 I CA 2.898 64.203 61.300 0.008 0.000 1.440 293 I CB -0.505 37.521 38.000 0.044 0.000 1.087 293 I HN -0.718 7.450 8.210 -0.071 0.000 0.440 294 R N -1.061 119.412 120.500 -0.046 0.000 2.093 294 R HA -0.155 4.172 4.340 -0.022 0.000 0.224 294 R C 1.117 177.422 176.300 0.007 0.000 1.101 294 R CA 1.919 58.007 56.100 -0.021 0.000 0.979 294 R CB 0.105 30.393 30.300 -0.020 0.000 0.877 294 R HN -0.438 7.609 8.270 -0.090 0.170 0.441 295 Q N -5.314 114.498 119.800 0.020 0.000 2.140 295 Q HA 0.237 4.595 4.340 0.030 0.000 0.227 295 Q C 0.150 176.156 176.000 0.009 0.000 0.798 295 Q CA -0.481 55.346 55.803 0.041 0.000 0.987 295 Q CB 3.199 31.993 28.738 0.093 0.000 1.161 295 Q HN -0.615 7.653 8.270 -0.003 0.000 0.480 296 G N 0.789 109.577 108.800 -0.020 0.000 2.602 296 G HA2 -0.507 3.401 3.960 -0.087 0.000 0.310 296 G HA3 -0.507 3.508 3.960 -0.072 -0.098 0.310 296 G C 0.451 175.165 174.900 -0.310 0.000 1.183 296 G CA 1.644 46.679 45.100 -0.108 0.000 0.979 296 G HN 0.522 8.804 8.290 -0.013 0.000 0.545 297 T N 0.769 115.080 114.554 -0.405 0.000 3.055 297 T HA -0.188 3.393 4.350 -1.282 0.000 0.265 297 T C 0.339 174.897 174.700 -0.236 0.000 1.111 297 T CA 1.383 63.118 62.100 -0.609 0.000 1.118 297 T CB 0.167 68.776 68.868 -0.432 0.000 0.909 297 T HN -0.142 7.937 8.240 -0.267 0.000 0.501 298 D N -0.342 120.010 120.400 -0.079 0.000 2.363 298 D HA -0.068 4.571 4.640 -0.000 0.000 0.226 298 D C -0.597 175.759 176.300 0.093 0.000 1.020 298 D CA 1.558 55.563 54.000 0.009 0.000 0.892 298 D CB 0.290 41.100 40.800 0.016 0.000 0.900 298 D HN -0.595 7.687 8.370 -0.082 0.039 0.531 299 Y N 1.117 121.410 120.300 -0.011 0.000 2.411 299 Y HA -0.088 4.510 4.550 0.080 0.000 0.333 299 Y C 0.190 176.182 175.900 0.153 0.000 1.186 299 Y CA -0.203 57.949 58.100 0.087 0.000 1.381 299 Y CB 0.739 39.276 38.460 0.129 0.000 1.273 299 Y HN -0.931 7.333 8.280 0.143 0.102 0.546 300 K N 7.755 127.924 120.400 -0.384 0.000 2.286 300 K HA -0.202 3.965 4.320 -0.255 0.000 0.256 300 K C 0.059 176.315 176.600 -0.574 0.000 0.999 300 K CA 1.002 57.041 56.287 -0.414 0.000 0.908 300 K CB 0.293 32.631 32.500 -0.270 0.000 0.981 300 K HN 0.197 8.357 8.250 -0.149 0.000 0.500 301 H N -5.389 113.530 119.070 -0.253 0.000 4.218 301 H HA -0.324 4.198 4.556 -0.057 0.000 0.175 301 H C 1.201 176.513 175.328 -0.027 0.000 0.884 301 H CA 2.198 58.167 56.048 -0.132 0.000 1.231 301 H CB -1.838 27.861 29.762 -0.104 0.000 1.025 301 H HN 0.624 8.603 8.280 -0.501 0.000 0.371 302 W N 0.914 122.158 121.300 -0.093 0.000 2.304 302 W HA -0.191 4.543 4.660 0.123 0.000 0.315 302 W C -1.243 175.275 176.519 -0.001 0.000 1.233 302 W CA 4.797 62.170 57.345 0.046 0.000 1.261 302 W CB -1.718 27.816 29.460 0.123 0.000 1.150 302 W HN -0.484 7.616 8.180 0.054 0.111 0.494 303 P HA -0.160 4.131 4.420 -0.215 0.000 0.230 303 P C 0.958 178.185 177.300 -0.122 0.000 1.158 303 P CA 1.970 65.018 63.100 -0.086 0.000 0.769 303 P CB -0.904 30.814 31.700 0.031 0.000 0.807 304 Q N -1.750 118.023 119.800 -0.044 0.000 2.297 304 Q HA -0.225 4.140 4.340 0.041 0.000 0.204 304 Q C 2.019 178.004 176.000 -0.026 0.000 0.962 304 Q CA 2.670 58.492 55.803 0.032 0.000 0.879 304 Q CB 0.011 28.841 28.738 0.154 0.000 0.947 304 Q HN 0.036 8.126 8.270 0.005 0.183 0.462 305 I N -0.796 119.631 120.570 -0.239 0.000 2.385 305 I HA -0.287 3.638 4.170 -0.409 0.000 0.244 305 I C 1.320 176.852 176.117 -0.975 0.000 1.089 305 I CA 1.943 62.915 61.300 -0.547 0.000 1.410 305 I CB 0.322 38.057 38.000 -0.441 0.000 1.117 305 I HN -0.475 7.436 8.210 -0.257 0.145 0.429 306 A N -1.916 120.480 122.820 -0.706 0.000 1.986 306 A HA -0.306 3.636 4.320 -0.630 0.000 0.220 306 A C 1.955 179.273 177.584 -0.443 0.000 1.171 306 A CA 2.923 54.610 52.037 -0.584 0.000 0.640 306 A CB -0.817 17.905 19.000 -0.463 0.000 0.811 306 A HN -0.646 7.099 8.150 -0.675 0.000 0.451 307 Q N -1.033 118.564 119.800 -0.338 0.000 2.030 307 Q HA -0.262 4.004 4.340 -0.123 0.000 0.204 307 Q C 1.809 177.740 176.000 -0.116 0.000 0.986 307 Q CA 2.349 58.057 55.803 -0.158 0.000 0.843 307 Q CB -0.170 28.548 28.738 -0.033 0.000 0.904 307 Q HN -0.203 7.848 8.270 -0.324 0.025 0.420 308 F N -4.398 115.518 119.950 -0.055 0.000 2.780 308 F HA 0.083 4.592 4.527 -0.030 0.000 0.299 308 F C -0.519 175.248 175.800 -0.055 0.000 1.146 308 F CA -2.301 55.675 58.000 -0.040 0.000 1.428 308 F CB -0.450 38.539 39.000 -0.018 0.000 1.115 308 F HN -0.677 7.411 8.300 -0.352 0.000 0.583 309 A N 1.301 123.875 122.820 -0.411 0.000 2.587 309 A HA -0.155 4.011 4.320 -0.257 0.000 0.233 309 A C -1.232 176.305 177.584 -0.078 0.000 1.049 309 A CA -0.572 51.296 52.037 -0.281 0.000 0.754 309 A CB -0.515 18.259 19.000 -0.376 0.000 0.977 309 A HN -0.619 6.965 8.150 -0.671 0.164 0.509 310 P HA 0.134 4.569 4.420 0.024 0.000 0.278 310 P C -0.770 176.514 177.300 -0.027 0.000 1.238 310 P CA -0.576 62.528 63.100 0.006 0.000 0.794 310 P CB 1.071 32.797 31.700 0.043 0.000 0.955 311 S N 0.859 116.557 115.700 -0.003 0.000 2.655 311 S HA 0.004 4.450 4.470 -0.040 0.000 0.265 311 S C 1.791 176.408 174.600 0.029 0.000 1.240 311 S CA -1.418 56.779 58.200 -0.006 0.000 0.986 311 S CB 1.119 64.325 63.200 0.010 0.000 0.985 311 S HN -0.117 8.202 8.310 0.016 0.000 0.562 312 A N 2.515 125.364 122.820 0.048 0.000 2.084 312 A HA -0.228 4.145 4.320 0.088 0.000 0.221 312 A C 1.478 179.226 177.584 0.274 0.000 1.161 312 A CA 2.359 54.495 52.037 0.166 0.000 0.653 312 A CB -0.586 18.547 19.000 0.222 0.000 0.802 312 A HN 0.605 8.767 8.150 0.020 0.000 0.457 313 S N -0.605 115.197 115.700 0.169 0.000 2.359 313 S HA -0.429 4.146 4.470 0.176 0.000 0.222 313 S C 1.985 176.673 174.600 0.147 0.000 1.038 313 S CA 3.002 61.293 58.200 0.152 0.000 1.051 313 S CB -0.385 62.867 63.200 0.087 0.000 0.944 313 S HN 0.044 8.394 8.310 0.114 0.029 0.433 314 A N 0.009 122.893 122.820 0.105 0.000 1.969 314 A HA -0.168 4.186 4.320 0.058 0.000 0.218 314 A C 2.023 179.629 177.584 0.037 0.000 1.169 314 A CA 2.408 54.486 52.037 0.068 0.000 0.635 314 A CB -0.765 18.266 19.000 0.052 0.000 0.810 314 A HN -0.542 7.664 8.150 0.093 0.000 0.445 315 F N -0.551 119.322 119.950 -0.127 0.000 2.171 315 F HA -0.266 4.085 4.527 -0.294 0.000 0.300 315 F C -0.802 174.733 175.800 -0.443 0.000 1.090 315 F CA 3.062 60.848 58.000 -0.356 0.000 1.293 315 F CB 0.933 39.601 39.000 -0.553 0.000 1.013 315 F HN -0.897 7.411 8.300 0.186 0.104 0.486 316 F N -5.004 115.020 119.950 0.123 0.000 2.798 316 F HA 0.091 4.621 4.527 0.004 0.000 0.333 316 F C -0.904 174.913 175.800 0.028 0.000 1.324 316 F CA -0.992 57.045 58.000 0.061 0.000 1.183 316 F CB 0.154 39.220 39.000 0.110 0.000 1.132 316 F HN -0.346 8.028 8.300 0.291 0.101 0.521 317 G N 0.678 109.548 108.800 0.117 0.000 2.625 317 G HA2 0.194 4.209 3.960 0.091 0.000 0.215 317 G HA3 0.194 4.282 3.960 0.076 -0.082 0.215 317 G C -0.615 174.306 174.900 0.034 0.000 1.465 317 G CA 0.901 46.048 45.100 0.079 0.000 0.567 317 G HN -0.559 7.689 8.290 0.029 0.060 1.088 318 M N -3.201 116.400 119.600 0.001 0.000 2.241 318 M HA 0.297 4.779 4.480 0.004 0.000 0.374 318 M C 0.793 177.071 176.300 -0.036 0.000 0.922 318 M CA 0.343 55.639 55.300 -0.007 0.000 1.031 318 M CB 2.675 35.278 32.600 0.005 0.000 1.864 318 M HN -0.381 7.900 8.290 -0.014 0.000 0.636 319 S N 4.909 120.547 115.700 -0.104 0.000 2.981 319 S HA -0.038 4.483 4.470 -0.092 -0.107 0.235 319 S C -0.259 174.258 174.600 -0.138 0.000 0.983 319 S CA 1.058 59.156 58.200 -0.169 0.000 1.051 319 S CB -1.316 61.642 63.200 -0.404 0.000 0.814 319 S HN -0.389 7.847 8.310 -0.123 0.000 0.518 320 R N -1.303 119.169 120.500 -0.046 0.000 2.992 320 R HA -0.343 4.012 4.340 0.026 0.000 0.263 320 R C -2.277 174.014 176.300 -0.014 0.000 0.902 320 R CA 0.303 56.411 56.100 0.013 0.000 0.667 320 R CB -1.299 29.067 30.300 0.109 0.000 1.504 320 R HN -0.437 7.700 8.270 -0.029 0.116 0.489 321 I N 1.040 121.605 120.570 -0.007 0.000 2.379 321 I HA 0.130 4.287 4.170 -0.022 0.000 0.290 321 I C 0.832 176.987 176.117 0.063 0.000 1.063 321 I CA -1.795 59.519 61.300 0.023 0.000 1.351 321 I CB -1.519 36.533 38.000 0.087 0.000 1.410 321 I HN -0.040 8.170 8.210 0.001 0.000 0.505 322 G N 7.860 116.706 108.800 0.076 0.000 2.761 322 G HA2 0.365 4.376 3.960 0.085 0.000 0.296 322 G HA3 0.365 4.378 3.960 0.089 0.000 0.296 322 G C -2.937 172.030 174.900 0.111 0.000 1.416 322 G CA 0.311 45.465 45.100 0.090 0.000 1.105 322 G HN -0.022 8.308 8.290 0.067 0.000 0.565 323 M N -0.758 118.910 119.600 0.114 0.000 2.622 323 M HA 1.020 5.734 4.480 0.163 -0.136 0.276 323 M C -2.089 174.285 176.300 0.122 0.000 1.265 323 M CA -1.248 54.134 55.300 0.138 0.000 0.850 323 M CB 4.759 37.444 32.600 0.143 0.000 1.720 323 M HN -0.029 8.320 8.290 0.098 0.000 0.465 324 E N -0.964 119.325 120.200 0.147 0.000 2.288 324 E HA 0.440 4.848 4.350 0.097 0.000 0.268 324 E C -1.953 174.730 176.600 0.138 0.000 0.885 324 E CA -1.856 54.620 56.400 0.127 0.000 0.767 324 E CB 2.987 32.758 29.700 0.119 0.000 1.220 324 E HN 0.476 8.953 8.360 0.196 0.000 0.427 325 V N 4.575 124.550 119.914 0.102 0.000 2.270 325 V HA 0.127 4.305 4.120 0.095 0.000 0.263 325 V C -1.251 174.902 176.094 0.098 0.000 1.066 325 V CA -1.178 61.176 62.300 0.090 0.000 0.857 325 V CB 0.073 31.932 31.823 0.059 0.000 1.099 325 V HN 0.446 8.687 8.190 0.084 0.000 0.476 326 T N 8.420 123.057 114.554 0.139 0.000 2.934 326 T HA 0.477 4.890 4.350 0.104 0.000 0.283 326 T C -0.513 174.257 174.700 0.116 0.000 1.005 326 T CA -3.451 58.733 62.100 0.140 0.000 1.041 326 T CB -0.289 68.707 68.868 0.212 0.000 1.042 326 T HN -0.270 8.077 8.240 0.179 0.000 0.505 327 P HA -0.070 4.386 4.420 0.059 0.000 0.219 327 P C 0.186 177.539 177.300 0.089 0.000 1.146 327 P CA 1.871 65.016 63.100 0.074 0.000 0.808 327 P CB -0.028 31.707 31.700 0.058 0.000 0.779 328 S N -3.410 112.372 115.700 0.136 0.000 2.515 328 S HA -0.123 4.420 4.470 0.122 0.000 0.231 328 S C 0.157 174.836 174.600 0.132 0.000 0.987 328 S CA -0.178 58.122 58.200 0.167 0.000 0.936 328 S CB 0.270 63.634 63.200 0.273 0.000 0.766 328 S HN -0.305 8.086 8.310 0.154 0.012 0.528 329 G N 1.427 110.285 108.800 0.097 0.000 2.392 329 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.677 329 G HA3 -0.242 3.664 3.960 -0.091 0.000 0.677 329 G C -2.168 172.722 174.900 -0.017 0.000 1.334 329 G CA -0.892 44.202 45.100 -0.011 0.000 0.961 329 G HN -0.486 7.691 8.290 0.130 0.191 0.616 330 T N 1.512 116.020 114.554 -0.077 0.000 2.918 330 T HA 0.237 4.846 4.350 0.102 -0.197 0.302 330 T C -0.026 174.564 174.700 -0.183 0.000 1.045 330 T CA 1.897 63.985 62.100 -0.020 0.000 1.114 330 T CB 0.569 69.434 68.868 -0.004 0.000 0.965 330 T HN 0.073 8.260 8.240 -0.088 0.000 0.540 331 W N 5.245 126.584 121.300 0.064 0.000 2.543 331 W HA 0.143 4.852 4.660 0.081 0.000 0.318 331 W C -1.945 174.624 176.519 0.083 0.000 1.002 331 W CA -0.940 56.449 57.345 0.073 0.000 1.302 331 W CB 1.539 31.034 29.460 0.059 0.000 1.299 331 W HN 0.120 8.474 8.180 0.290 0.000 0.424 332 L N 5.435 126.814 121.223 0.260 0.000 2.343 332 L HA 0.695 5.308 4.340 0.198 -0.155 0.275 332 L C -0.281 176.732 176.870 0.238 0.000 1.056 332 L CA -1.238 53.736 54.840 0.223 0.000 0.804 332 L CB 2.079 44.267 42.059 0.215 0.000 1.203 332 L HN 0.207 8.556 8.230 0.199 0.000 0.440 333 T N 2.977 117.615 114.554 0.140 0.000 2.916 333 T HA 0.325 4.701 4.350 0.042 0.000 0.292 333 T C -2.206 172.392 174.700 -0.170 0.000 1.055 333 T CA -1.411 60.676 62.100 -0.021 0.000 1.009 333 T CB 2.537 71.379 68.868 -0.042 0.000 1.118 333 T HN 0.127 8.434 8.240 0.112 0.000 0.497 334 Y N -3.499 116.431 120.300 -0.616 0.000 2.433 334 Y HA 0.892 5.259 4.550 -0.588 -0.170 0.337 334 Y C -1.482 173.958 175.900 -0.768 0.000 1.026 334 Y CA -2.453 55.245 58.100 -0.669 0.000 1.037 334 Y CB 2.010 40.027 38.460 -0.738 0.000 1.245 334 Y HN 0.192 7.900 8.280 -0.952 0.000 0.443 335 H N 3.711 122.718 119.070 -0.105 0.000 2.894 335 H HA 0.269 4.751 4.556 -0.123 0.000 0.367 335 H C -1.491 173.805 175.328 -0.053 0.000 1.144 335 H CA -1.194 54.797 56.048 -0.096 0.000 1.180 335 H CB 3.789 33.498 29.762 -0.087 0.000 1.758 335 H HN 0.535 8.585 8.280 -0.192 0.114 0.541 336 G N 0.269 109.118 108.800 0.083 0.000 2.327 336 G HA2 0.084 4.069 3.960 0.042 0.000 0.291 336 G HA3 0.084 4.059 3.960 0.025 0.000 0.291 336 G C -2.846 172.081 174.900 0.044 0.000 1.290 336 G CA 0.521 45.648 45.100 0.045 0.000 0.857 336 G HN -0.060 8.285 8.290 0.091 0.000 0.520 337 A N -1.287 121.553 122.820 0.034 0.000 2.587 337 A HA 0.506 4.853 4.320 0.044 0.000 0.293 337 A C -1.654 175.949 177.584 0.031 0.000 1.087 337 A CA -0.075 51.983 52.037 0.035 0.000 0.692 337 A CB 1.971 20.987 19.000 0.027 0.000 1.291 337 A HN 0.447 8.612 8.150 0.026 0.000 0.407 338 I N -0.744 119.846 120.570 0.033 0.000 2.827 338 I HA 0.173 4.355 4.170 0.020 0.000 0.298 338 I C -1.208 174.918 176.117 0.015 0.000 1.235 338 I CA -0.338 60.978 61.300 0.027 0.000 1.021 338 I CB 3.203 41.230 38.000 0.044 0.000 1.259 338 I HN 0.015 8.248 8.210 0.038 0.000 0.427 339 K N 3.574 123.972 120.400 -0.004 0.000 2.172 339 K HA 0.242 4.558 4.320 -0.007 0.000 0.276 339 K C -0.553 176.016 176.600 -0.051 0.000 1.013 339 K CA -0.735 55.537 56.287 -0.024 0.000 0.913 339 K CB 0.192 32.664 32.500 -0.046 0.000 1.055 339 K HN 0.028 8.275 8.250 -0.006 0.000 0.461 340 L N 2.723 123.917 121.223 -0.049 0.000 2.476 340 L HA -0.055 4.191 4.340 -0.156 0.000 0.264 340 L C 1.140 177.887 176.870 -0.204 0.000 1.224 340 L CA 0.350 55.133 54.840 -0.096 0.000 0.821 340 L CB 0.626 42.734 42.059 0.081 0.000 1.101 340 L HN 0.093 8.322 8.230 -0.002 0.000 0.488 341 D N 1.529 121.796 120.400 -0.222 0.000 2.736 341 D HA -0.124 4.401 4.640 -0.192 0.000 0.228 341 D C 0.151 176.218 176.300 -0.388 0.000 1.077 341 D CA 0.238 54.106 54.000 -0.219 0.000 1.096 341 D CB -1.381 39.349 40.800 -0.117 0.000 1.138 341 D HN 0.345 8.558 8.370 -0.262 0.000 0.461 342 D N 1.203 121.187 120.400 -0.693 0.000 2.357 342 D HA -0.275 3.047 4.640 -2.197 0.000 0.216 342 D C 0.627 176.629 176.300 -0.496 0.000 0.973 342 D CA 1.915 55.293 54.000 -1.037 0.000 0.912 342 D CB -0.194 40.159 40.800 -0.745 0.000 0.900 342 D HN 0.056 8.023 8.370 -0.546 0.074 0.501 343 K N -2.341 117.900 120.400 -0.265 0.000 2.361 343 K HA 0.032 4.277 4.320 -0.124 0.000 0.196 343 K C 0.298 176.861 176.600 -0.062 0.000 1.039 343 K CA 0.275 56.483 56.287 -0.131 0.000 1.001 343 K CB 0.036 32.483 32.500 -0.088 0.000 0.795 343 K HN -0.328 7.702 8.250 -0.253 0.069 0.495 344 D N 0.546 120.924 120.400 -0.036 0.000 2.313 344 D HA 0.245 4.898 4.640 0.021 0.000 0.247 344 D C -0.318 176.031 176.300 0.080 0.000 1.094 344 D CA -1.868 52.151 54.000 0.032 0.000 0.925 344 D CB 0.172 41.005 40.800 0.054 0.000 1.188 344 D HN -0.590 7.732 8.370 -0.080 0.000 0.430 345 P HA -0.106 4.362 4.420 0.081 0.000 0.229 345 P C -0.163 177.191 177.300 0.089 0.000 1.160 345 P CA 1.163 64.308 63.100 0.075 0.000 0.777 345 P CB 0.344 32.073 31.700 0.050 0.000 0.814 346 Q N -3.596 116.263 119.800 0.098 0.000 2.320 346 Q HA 0.069 4.448 4.340 0.064 0.000 0.201 346 Q C 0.565 176.631 176.000 0.109 0.000 0.910 346 Q CA -0.233 55.623 55.803 0.088 0.000 0.946 346 Q CB -1.184 27.607 28.738 0.088 0.000 1.062 346 Q HN -0.130 8.147 8.270 0.095 0.050 0.503 347 F N 3.256 123.191 119.950 -0.024 0.000 2.043 347 F HA -0.488 3.989 4.527 -0.083 0.000 0.297 347 F C 0.764 176.535 175.800 -0.048 0.000 1.121 347 F CA 3.934 61.902 58.000 -0.054 0.000 1.199 347 F CB -0.122 38.846 39.000 -0.054 0.000 0.968 347 F HN -0.483 7.802 8.300 0.263 0.173 0.478 348 K N -2.657 117.520 120.400 -0.371 0.000 2.097 348 K HA -0.421 3.453 4.320 -0.744 0.000 0.206 348 K C 2.106 178.559 176.600 -0.244 0.000 1.049 348 K CA 3.564 59.586 56.287 -0.442 0.000 0.933 348 K CB -0.588 31.764 32.500 -0.248 0.000 0.717 348 K HN 0.257 8.450 8.250 -0.096 0.000 0.442 349 D N -0.956 119.372 120.400 -0.119 0.000 2.117 349 D HA -0.283 4.313 4.640 -0.074 0.000 0.197 349 D C 2.432 178.695 176.300 -0.061 0.000 0.987 349 D CA 4.265 58.226 54.000 -0.065 0.000 0.829 349 D CB -0.425 40.371 40.800 -0.006 0.000 0.961 349 D HN 0.122 8.445 8.370 -0.078 0.000 0.460 350 N N -0.414 118.258 118.700 -0.047 0.000 2.142 350 N HA -0.345 4.433 4.740 0.063 0.000 0.186 350 N C 1.895 177.370 175.510 -0.058 0.000 1.023 350 N CA 3.527 56.575 53.050 -0.004 0.000 0.852 350 N CB 0.288 38.777 38.487 0.004 0.000 0.998 350 N HN -0.176 8.086 8.380 -0.050 0.088 0.424 351 V N 1.138 120.937 119.914 -0.192 0.000 2.287 351 V HA -0.439 3.605 4.120 -0.128 0.000 0.248 351 V C 2.005 178.034 176.094 -0.110 0.000 1.053 351 V CA 4.490 66.670 62.300 -0.200 0.000 1.027 351 V CB -0.542 31.030 31.823 -0.418 0.000 0.646 351 V HN 0.115 8.055 8.190 -0.298 0.071 0.447 352 I N -0.926 119.573 120.570 -0.119 0.000 2.252 352 I HA -0.518 3.606 4.170 -0.076 0.000 0.245 352 I C 2.055 178.152 176.117 -0.034 0.000 1.102 352 I CA 4.061 65.314 61.300 -0.079 0.000 1.385 352 I CB -0.278 37.670 38.000 -0.087 0.000 1.064 352 I HN 0.056 8.170 8.210 -0.159 0.000 0.414 353 L N 0.607 121.817 121.223 -0.022 0.000 1.990 353 L HA -0.414 3.934 4.340 0.014 0.000 0.213 353 L C 1.434 178.380 176.870 0.127 0.000 1.072 353 L CA 3.533 58.391 54.840 0.031 0.000 0.755 353 L CB -0.373 41.687 42.059 0.001 0.000 0.889 353 L HN -0.168 8.034 8.230 -0.046 0.000 0.432 354 L N -2.606 118.698 121.223 0.135 0.000 2.017 354 L HA -0.541 3.991 4.340 0.319 0.000 0.208 354 L C 2.370 179.304 176.870 0.106 0.000 1.073 354 L CA 3.340 58.320 54.840 0.232 0.000 0.745 354 L CB -0.751 41.476 42.059 0.280 0.000 0.894 354 L HN 0.182 8.472 8.230 0.099 0.000 0.432 355 N N -1.563 117.163 118.700 0.043 0.000 2.205 355 N HA -0.408 4.333 4.740 0.002 0.000 0.186 355 N C 1.957 177.422 175.510 -0.075 0.000 1.015 355 N CA 3.575 56.615 53.050 -0.015 0.000 0.862 355 N CB -0.125 38.340 38.487 -0.037 0.000 0.986 355 N HN 0.041 8.441 8.380 0.033 0.000 0.429 356 K N -0.098 120.268 120.400 -0.058 0.000 2.057 356 K HA -0.353 3.895 4.320 -0.120 0.000 0.207 356 K C 1.379 177.836 176.600 -0.238 0.000 1.049 356 K CA 2.226 58.447 56.287 -0.111 0.000 0.931 356 K CB -0.415 32.051 32.500 -0.057 0.000 0.714 356 K HN -0.107 8.122 8.250 -0.006 0.018 0.440 357 H N -2.256 116.568 119.070 -0.410 0.000 2.428 357 H HA -0.175 4.177 4.556 -0.448 -0.064 0.296 357 H C 3.019 177.985 175.328 -0.602 0.000 1.062 357 H CA 3.128 58.748 56.048 -0.713 0.000 1.350 357 H CB 0.423 29.144 29.762 -1.735 0.000 1.403 357 H HN -0.699 7.540 8.280 -0.054 0.009 0.533 358 I N 2.536 122.927 120.570 -0.299 0.000 2.141 358 I HA -0.309 4.118 4.170 0.053 -0.225 0.236 358 I C 1.365 177.334 176.117 -0.246 0.000 1.071 358 I CA 3.717 64.967 61.300 -0.084 0.000 1.345 358 I CB 0.646 38.675 38.000 0.048 0.000 1.066 358 I HN -0.520 7.444 8.210 -0.255 0.094 0.406 359 D N -1.794 118.421 120.400 -0.309 0.000 2.346 359 D HA -0.056 4.146 4.640 -0.730 0.000 0.248 359 D C 0.293 176.296 176.300 -0.496 0.000 1.173 359 D CA 0.947 54.666 54.000 -0.469 0.000 0.878 359 D CB -1.143 39.485 40.800 -0.286 0.000 0.919 359 D HN -0.258 7.986 8.370 -0.211 0.000 0.513 360 A N -0.211 122.321 122.820 -0.481 0.000 1.858 360 A HA -0.252 3.950 4.320 -0.254 -0.034 0.216 360 A C 1.696 178.840 177.584 -0.732 0.000 1.190 360 A CA 2.914 54.663 52.037 -0.479 0.000 0.617 360 A CB -0.185 18.509 19.000 -0.510 0.000 0.827 360 A HN -0.773 6.894 8.150 -0.426 0.228 0.443 361 Y N -4.408 115.439 120.300 -0.756 0.000 2.483 361 Y HA -0.266 3.680 4.550 -1.006 0.000 0.291 361 Y C 0.953 176.719 175.900 -0.224 0.000 1.143 361 Y CA 0.985 58.712 58.100 -0.623 0.000 1.289 361 Y CB -1.208 37.009 38.460 -0.405 0.000 0.983 361 Y HN -0.135 7.807 8.280 -0.563 0.000 0.556 362 K N -2.642 117.477 120.400 -0.467 0.000 2.217 362 K HA -0.114 4.131 4.320 -0.124 0.000 0.202 362 K C 1.225 177.783 176.600 -0.070 0.000 1.051 362 K CA 1.160 57.302 56.287 -0.242 0.000 0.952 362 K CB 0.027 32.337 32.500 -0.317 0.000 0.736 362 K HN -0.604 7.019 8.250 -0.748 0.178 0.453 363 T N -6.290 108.250 114.554 -0.024 0.000 3.054 363 T HA 0.069 4.446 4.350 0.045 0.000 0.255 363 T C 0.052 174.885 174.700 0.222 0.000 1.035 363 T CA -0.417 61.728 62.100 0.075 0.000 0.941 363 T CB 1.222 70.117 68.868 0.044 0.000 1.026 363 T HN -0.469 7.602 8.240 -0.087 0.117 0.533 364 F N 5.096 125.038 119.950 -0.013 0.000 2.410 364 F HA 0.167 4.687 4.527 -0.011 0.000 0.334 364 F C -1.391 174.418 175.800 0.014 0.000 1.134 364 F CA -2.954 55.049 58.000 0.005 0.000 1.227 364 F CB -0.373 38.648 39.000 0.035 0.000 1.194 364 F HN -0.681 7.663 8.300 0.277 0.122 0.571 365 P HA 0.000 4.467 4.420 0.078 0.000 0.216 365 P CA 0.000 63.153 63.100 0.088 0.000 0.800 365 P CB 0.000 31.713 31.700 0.021 0.000 0.726