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_B 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 4.355 4.350 0.009 0.000 0.228 248 T C 0.000 174.706 174.700 0.010 0.000 1.109 248 T CA 0.000 62.105 62.100 0.009 0.000 1.349 248 T CB 0.000 68.873 68.868 0.008 0.000 0.612 249 K N 2.338 122.744 120.400 0.011 0.000 2.057 249 K HA 0.019 4.347 4.320 0.014 0.000 0.209 249 K C 1.166 177.773 176.600 0.012 0.000 1.028 249 K CA 0.387 56.681 56.287 0.012 0.000 0.950 249 K CB 0.336 32.843 32.500 0.013 0.000 0.784 249 K HN 0.144 8.400 8.250 0.010 0.000 0.448 250 K N -2.962 117.444 120.400 0.010 0.000 3.553 250 K HA -0.329 3.996 4.320 0.008 0.000 0.280 250 K C -0.799 175.807 176.600 0.011 0.000 1.061 250 K CA 0.560 56.852 56.287 0.010 0.000 1.101 250 K CB -0.971 31.534 32.500 0.009 0.000 1.421 250 K HN 0.313 8.569 8.250 0.010 0.000 0.440 251 S N 1.450 117.158 115.700 0.013 0.000 2.752 251 S HA -0.239 4.241 4.470 0.016 0.000 0.329 251 S C -0.259 174.349 174.600 0.012 0.000 1.204 251 S CA 0.352 58.561 58.200 0.015 0.000 1.252 251 S CB -0.039 63.172 63.200 0.019 0.000 1.053 251 S HN -0.227 7.967 8.310 0.014 0.124 0.533 252 A N 6.111 128.938 122.820 0.011 0.000 2.229 252 A HA 0.204 4.528 4.320 0.006 0.000 0.211 252 A C 1.546 179.133 177.584 0.005 0.000 1.193 252 A CA 0.669 52.710 52.037 0.007 0.000 0.879 252 A CB 0.420 19.424 19.000 0.006 0.000 0.911 252 A HN 0.302 8.459 8.150 0.012 0.000 0.492 253 A N 0.291 123.116 122.820 0.008 0.000 1.940 253 A HA -0.286 4.034 4.320 0.001 0.000 0.219 253 A C 2.040 179.623 177.584 -0.001 0.000 1.176 253 A CA 2.733 54.773 52.037 0.005 0.000 0.631 253 A CB -0.652 18.356 19.000 0.014 0.000 0.814 253 A HN 0.363 8.521 8.150 0.013 0.000 0.446 254 E N -3.382 116.820 120.200 0.003 0.000 2.333 254 E HA -0.292 4.055 4.350 -0.006 0.000 0.198 254 E C 0.577 177.174 176.600 -0.004 0.000 1.007 254 E CA 1.342 57.741 56.400 -0.001 0.000 0.845 254 E CB -1.239 28.464 29.700 0.006 0.000 0.766 254 E HN 0.352 8.704 8.360 0.009 0.014 0.507 255 A N -2.090 120.728 122.820 -0.003 0.000 2.066 255 A HA -0.024 4.294 4.320 -0.004 0.000 0.218 255 A C 0.413 177.992 177.584 -0.008 0.000 1.157 255 A CA 0.831 52.865 52.037 -0.004 0.000 0.670 255 A CB 0.259 19.258 19.000 -0.002 0.000 0.804 255 A HN -0.308 7.659 8.150 -0.001 0.182 0.453 256 S N -1.124 114.569 115.700 -0.012 0.000 2.601 256 S HA -0.019 4.443 4.470 -0.014 0.000 0.271 256 S C -0.650 173.937 174.600 -0.021 0.000 1.305 256 S CA -0.599 57.592 58.200 -0.016 0.000 1.022 256 S CB 0.713 63.902 63.200 -0.019 0.000 0.940 256 S HN -0.353 7.795 8.310 -0.011 0.156 0.525 257 K N 3.279 123.666 120.400 -0.022 0.000 2.363 257 K HA -0.052 4.255 4.320 -0.022 0.000 0.289 257 K C -0.182 176.396 176.600 -0.035 0.000 1.063 257 K CA 0.752 57.025 56.287 -0.024 0.000 0.967 257 K CB 0.142 32.630 32.500 -0.020 0.000 0.987 257 K HN 0.226 8.464 8.250 -0.020 0.000 0.473 258 K N 5.996 126.372 120.400 -0.040 0.000 2.221 258 K HA 0.392 4.671 4.320 -0.068 0.000 0.243 258 K C -2.084 174.489 176.600 -0.045 0.000 0.968 258 K CA -2.876 53.376 56.287 -0.058 0.000 0.846 258 K CB 0.565 33.020 32.500 -0.074 0.000 1.141 258 K HN 0.097 8.327 8.250 -0.032 0.000 0.434 259 P HA 0.094 4.499 4.420 -0.024 0.000 0.266 259 P C -0.225 177.063 177.300 -0.019 0.000 1.215 259 P CA -0.052 63.029 63.100 -0.031 0.000 0.763 259 P CB 0.826 32.507 31.700 -0.032 0.000 0.806 260 R N 4.526 125.020 120.500 -0.010 0.000 2.070 260 R HA -0.316 4.021 4.340 -0.005 0.000 0.232 260 R C 1.403 177.710 176.300 0.011 0.000 1.138 260 R CA 2.438 58.537 56.100 -0.001 0.000 0.936 260 R CB -0.649 29.650 30.300 -0.001 0.000 0.839 260 R HN 0.375 8.639 8.270 -0.010 0.000 0.429 261 Q N -3.601 116.208 119.800 0.014 0.000 2.189 261 Q HA 0.126 4.484 4.340 0.030 0.000 0.223 261 Q C 1.010 177.013 176.000 0.005 0.000 0.828 261 Q CA 0.306 56.120 55.803 0.018 0.000 0.967 261 Q CB 0.123 28.875 28.738 0.024 0.000 1.139 261 Q HN 0.143 8.419 8.270 0.009 0.000 0.497 262 K N 1.140 121.543 120.400 0.005 0.000 3.129 262 K HA 0.085 4.405 4.320 0.001 0.000 0.241 262 K C -1.368 175.248 176.600 0.027 0.000 1.239 262 K CA -1.628 54.663 56.287 0.007 0.000 1.239 262 K CB -1.426 31.071 32.500 -0.004 0.000 1.347 262 K HN -0.030 8.222 8.250 0.002 0.000 0.435 263 R N 0.410 120.947 120.500 0.060 0.000 2.473 263 R HA -0.211 4.131 4.340 0.002 0.000 0.315 263 R C -0.219 176.128 176.300 0.079 0.000 0.972 263 R CA 0.581 56.723 56.100 0.069 0.000 1.047 263 R CB -0.449 29.941 30.300 0.150 0.000 0.932 263 R HN -0.679 7.551 8.270 0.069 0.081 0.411 264 T N -0.749 113.792 114.554 -0.021 0.000 2.864 264 T HA 0.125 4.493 4.350 0.031 0.000 0.299 264 T C -1.385 173.220 174.700 -0.159 0.000 1.011 264 T CA -1.280 60.794 62.100 -0.044 0.000 0.975 264 T CB 1.295 70.143 68.868 -0.034 0.000 0.962 264 T HN -0.113 8.082 8.240 -0.076 0.000 0.448 265 A N 7.652 130.344 122.820 -0.212 0.000 2.289 265 A HA 0.295 4.548 4.320 -0.112 0.000 0.298 265 A C -0.806 176.661 177.584 -0.196 0.000 1.208 265 A CA -0.753 51.174 52.037 -0.184 0.000 0.845 265 A CB 1.134 19.980 19.000 -0.257 0.000 1.125 265 A HN 0.266 8.277 8.150 -0.231 0.000 0.517 266 T N 1.260 115.757 114.554 -0.094 0.000 2.937 266 T HA 0.506 4.760 4.350 -0.161 0.000 0.283 266 T C 1.736 176.409 174.700 -0.045 0.000 1.012 266 T CA -2.726 59.316 62.100 -0.096 0.000 0.997 266 T CB 3.217 72.040 68.868 -0.076 0.000 1.136 266 T HN 0.081 8.313 8.240 -0.013 0.000 0.551 267 K N 0.174 120.542 120.400 -0.053 0.000 2.160 267 K HA -0.354 3.942 4.320 -0.039 0.000 0.206 267 K C 0.778 177.373 176.600 -0.008 0.000 1.047 267 K CA 2.346 58.614 56.287 -0.032 0.000 0.930 267 K CB -0.943 31.538 32.500 -0.031 0.000 0.720 267 K HN 0.681 8.888 8.250 -0.071 0.000 0.450 268 Q N -3.974 115.835 119.800 0.015 0.000 2.403 268 Q HA -0.126 4.220 4.340 0.009 0.000 0.203 268 Q C 0.061 176.111 176.000 0.083 0.000 0.932 268 Q CA 0.223 56.046 55.803 0.033 0.000 0.945 268 Q CB -0.255 28.503 28.738 0.033 0.000 1.045 268 Q HN -0.219 8.027 8.270 0.011 0.030 0.511 269 Y N 1.184 121.438 120.300 -0.076 0.000 2.654 269 Y HA 0.112 4.623 4.550 -0.066 0.000 0.327 269 Y C -1.591 174.255 175.900 -0.089 0.000 1.122 269 Y CA -1.332 56.718 58.100 -0.083 0.000 1.227 269 Y CB 3.003 41.401 38.460 -0.104 0.000 1.370 269 Y HN -0.143 8.014 8.280 0.116 0.192 0.528 270 N N 1.399 119.717 118.700 -0.636 0.000 2.407 270 N HA 0.205 4.816 4.740 -0.215 0.000 0.277 270 N C 0.275 175.632 175.510 -0.255 0.000 0.995 270 N CA -1.223 51.597 53.050 -0.384 0.000 0.903 270 N CB 1.521 39.761 38.487 -0.413 0.000 1.218 270 N HN 0.052 7.398 8.380 -1.723 0.000 0.487 271 V N 4.238 124.056 119.914 -0.159 0.000 2.332 271 V HA -0.404 3.503 4.120 -0.355 0.000 0.248 271 V C 1.399 177.374 176.094 -0.199 0.000 1.055 271 V CA 4.301 66.454 62.300 -0.244 0.000 1.038 271 V CB -0.293 31.432 31.823 -0.163 0.000 0.651 271 V HN 0.709 8.825 8.190 -0.123 0.000 0.450 272 T N -5.587 108.932 114.554 -0.059 0.000 2.833 272 T HA -0.347 4.210 4.350 0.106 -0.144 0.269 272 T C 1.088 175.792 174.700 0.007 0.000 1.054 272 T CA 2.936 65.050 62.100 0.023 0.000 1.135 272 T CB -0.537 68.352 68.868 0.035 0.000 0.869 272 T HN 0.138 8.346 8.240 -0.050 0.002 0.466 273 Q N -0.864 118.894 119.800 -0.070 0.000 2.123 273 Q HA -0.169 4.178 4.340 0.011 0.000 0.199 273 Q C 1.749 177.827 176.000 0.130 0.000 0.966 273 Q CA 1.921 57.716 55.803 -0.014 0.000 0.845 273 Q CB -0.429 28.188 28.738 -0.201 0.000 0.907 273 Q HN -0.473 7.561 8.270 -0.165 0.137 0.439 274 A N -0.962 121.934 122.820 0.128 0.000 1.897 274 A HA -0.169 4.236 4.320 0.141 0.000 0.215 274 A C 1.090 178.743 177.584 0.115 0.000 1.181 274 A CA 2.825 54.899 52.037 0.062 0.000 0.620 274 A CB 0.320 19.224 19.000 -0.160 0.000 0.821 274 A HN -0.632 7.460 8.150 0.043 0.084 0.443 275 F N -2.819 117.191 119.950 0.101 0.000 2.231 275 F HA 0.109 4.678 4.527 0.070 0.000 0.267 275 F C 1.003 176.839 175.800 0.060 0.000 1.108 275 F CA 0.775 58.820 58.000 0.075 0.000 1.098 275 F CB 0.557 39.601 39.000 0.073 0.000 1.088 275 F HN 0.070 8.343 8.300 -0.045 0.000 0.541 276 G N -4.342 104.621 108.800 0.271 0.000 2.506 276 G HA2 0.077 4.109 3.960 0.121 0.000 0.292 276 G HA3 0.077 4.179 3.960 0.124 -0.068 0.292 276 G C -2.664 172.302 174.900 0.111 0.000 1.425 276 G CA -0.321 44.867 45.100 0.147 0.000 0.788 276 G HN -0.437 8.045 8.290 0.321 0.000 0.490 277 R N 0.086 120.626 120.500 0.066 0.000 2.202 277 R HA 0.112 4.488 4.340 0.061 0.000 0.334 277 R C -0.419 175.894 176.300 0.022 0.000 1.036 277 R CA -0.354 55.775 56.100 0.049 0.000 0.878 277 R CB 0.805 31.127 30.300 0.038 0.000 1.067 277 R HN 0.330 8.635 8.270 0.059 0.000 0.457 278 R N 3.038 123.545 120.500 0.011 0.000 2.501 278 R HA -0.299 4.116 4.340 -0.096 -0.133 0.319 278 R C 0.026 176.303 176.300 -0.038 0.000 0.913 278 R CA 0.686 56.752 56.100 -0.056 0.000 1.104 278 R CB -1.135 29.096 30.300 -0.114 0.000 0.901 278 R HN 0.303 8.598 8.270 0.042 0.000 0.407 279 G N 4.331 113.097 108.800 -0.056 0.000 2.588 279 G HA2 0.305 4.260 3.960 -0.008 0.000 0.281 279 G HA3 0.305 4.257 3.960 -0.014 0.000 0.281 279 G C -2.436 172.437 174.900 -0.045 0.000 1.223 279 G CA 0.177 45.260 45.100 -0.028 0.000 0.871 279 G HN -0.121 8.108 8.290 -0.102 0.000 0.492 280 P HA -0.107 4.296 4.420 -0.028 0.000 0.217 280 P C -0.204 177.065 177.300 -0.052 0.000 1.151 280 P CA 0.687 63.768 63.100 -0.032 0.000 0.828 280 P CB 0.417 32.107 31.700 -0.016 0.000 0.788 281 E N -0.746 119.425 120.200 -0.048 0.000 2.344 281 E HA -0.004 4.319 4.350 -0.044 0.000 0.270 281 E C 1.521 178.071 176.600 -0.084 0.000 1.021 281 E CA -0.277 56.094 56.400 -0.050 0.000 0.887 281 E CB 0.663 30.349 29.700 -0.024 0.000 0.997 281 E HN -0.183 8.155 8.360 -0.036 0.000 0.429 282 Q N 5.728 125.476 119.800 -0.087 0.000 2.096 282 Q HA -0.281 3.955 4.340 -0.174 0.000 0.204 282 Q C 1.190 177.139 176.000 -0.085 0.000 0.982 282 Q CA 3.210 58.947 55.803 -0.110 0.000 0.850 282 Q CB -0.629 28.063 28.738 -0.077 0.000 0.901 282 Q HN 0.608 8.838 8.270 -0.067 0.000 0.422 283 T N -4.886 109.639 114.554 -0.048 0.000 3.072 283 T HA -0.220 4.120 4.350 -0.017 0.000 0.266 283 T C 0.816 175.520 174.700 0.007 0.000 1.127 283 T CA 1.717 63.809 62.100 -0.013 0.000 1.107 283 T CB -0.989 67.888 68.868 0.014 0.000 0.910 283 T HN 0.116 8.331 8.240 -0.042 0.000 0.513 284 Q N -1.029 118.764 119.800 -0.012 0.000 2.320 284 Q HA 0.069 4.438 4.340 0.048 0.000 0.201 284 Q C 0.529 176.529 176.000 -0.000 0.000 0.910 284 Q CA -0.711 55.099 55.803 0.011 0.000 0.946 284 Q CB 0.301 29.043 28.738 0.007 0.000 1.062 284 Q HN -0.574 7.501 8.270 -0.040 0.171 0.503 285 G N 0.823 109.595 108.800 -0.046 0.000 2.473 285 G HA2 -0.297 3.616 3.960 -0.078 0.000 0.289 285 G HA3 -0.297 3.671 3.960 0.013 0.000 0.289 285 G C 0.342 175.138 174.900 -0.174 0.000 1.084 285 G CA 0.367 45.428 45.100 -0.065 0.000 1.215 285 G HN -0.525 7.654 8.290 -0.060 0.075 0.527 286 N N -0.227 118.234 118.700 -0.397 0.000 2.223 286 N HA -0.318 4.187 4.740 -0.392 0.000 0.185 286 N C -0.497 174.452 175.510 -0.934 0.000 1.016 286 N CA 2.058 54.711 53.050 -0.661 0.000 0.863 286 N CB 0.255 38.222 38.487 -0.866 0.000 0.983 286 N HN -0.036 8.111 8.380 -0.388 0.000 0.429 287 F N -1.522 118.096 119.950 -0.553 0.000 2.380 287 F HA -0.107 3.999 4.527 -0.702 0.000 0.325 287 F C -0.557 175.159 175.800 -0.140 0.000 1.136 287 F CA 0.685 58.414 58.000 -0.452 0.000 1.171 287 F CB 1.326 40.154 39.000 -0.288 0.000 1.230 287 F HN -0.784 7.146 8.300 -0.580 0.022 0.554 288 G N 0.571 109.503 108.800 0.221 0.000 2.340 288 G HA2 -0.106 4.129 3.960 0.458 0.000 0.300 288 G HA3 -0.106 3.996 3.960 0.237 0.000 0.300 288 G C -3.512 171.586 174.900 0.331 0.000 1.488 288 G CA -0.070 45.214 45.100 0.307 0.000 0.878 288 G HN 0.350 8.730 8.290 0.281 0.078 0.618 289 D N -1.340 119.236 120.400 0.293 0.000 2.278 289 D HA 0.316 5.158 4.640 0.336 0.000 0.245 289 D C 0.489 176.957 176.300 0.281 0.000 1.052 289 D CA -1.780 52.316 54.000 0.159 0.000 0.834 289 D CB 2.992 43.520 40.800 -0.454 0.000 1.194 289 D HN -0.209 8.376 8.370 0.358 0.000 0.481 290 Q N 2.884 122.760 119.800 0.127 0.000 2.439 290 Q HA -0.208 4.086 4.340 -0.076 0.000 0.211 290 Q C 0.404 176.386 176.000 -0.029 0.000 0.978 290 Q CA 2.470 58.149 55.803 -0.206 0.000 0.897 290 Q CB -0.404 27.857 28.738 -0.796 0.000 0.956 290 Q HN 0.511 8.868 8.270 0.146 0.000 0.483 291 D N -1.707 118.744 120.400 0.086 0.000 2.305 291 D HA 0.038 4.750 4.640 0.119 0.000 0.206 291 D C 1.157 177.630 176.300 0.289 0.000 0.974 291 D CA 2.414 56.534 54.000 0.200 0.000 0.871 291 D CB 1.392 42.369 40.800 0.295 0.000 0.947 291 D HN -0.222 8.531 8.370 0.101 -0.323 0.516 292 L N 0.387 121.662 121.223 0.086 0.000 2.044 292 L HA -0.158 4.049 4.340 -0.222 0.000 0.205 292 L C 0.770 177.646 176.870 0.010 0.000 1.075 292 L CA 2.624 57.364 54.840 -0.167 0.000 0.747 292 L CB 0.074 41.949 42.059 -0.308 0.000 0.903 292 L HN -0.520 7.591 8.230 0.062 0.156 0.435 293 I N -4.288 116.317 120.570 0.059 0.000 2.502 293 I HA -0.505 3.673 4.170 0.015 0.000 0.258 293 I C 1.577 177.698 176.117 0.008 0.000 1.172 293 I CA 3.167 64.491 61.300 0.041 0.000 1.430 293 I CB -0.680 37.371 38.000 0.086 0.000 1.086 293 I HN -0.755 7.515 8.210 0.100 0.000 0.440 294 R N -1.126 119.393 120.500 0.032 0.000 2.070 294 R HA -0.291 4.050 4.340 0.002 0.000 0.233 294 R C 1.540 177.846 176.300 0.010 0.000 1.137 294 R CA 2.729 58.844 56.100 0.025 0.000 0.945 294 R CB -0.138 30.197 30.300 0.059 0.000 0.845 294 R HN 0.148 8.276 8.270 0.065 0.181 0.430 295 Q N -5.355 114.458 119.800 0.023 0.000 2.157 295 Q HA 0.164 4.482 4.340 -0.036 0.000 0.235 295 Q C 0.398 176.329 176.000 -0.114 0.000 0.803 295 Q CA -0.482 55.307 55.803 -0.023 0.000 0.967 295 Q CB 2.994 31.736 28.738 0.006 0.000 1.150 295 Q HN -0.606 7.705 8.270 0.068 0.000 0.482 296 G N 1.421 110.130 108.800 -0.151 0.000 2.620 296 G HA2 -0.545 3.221 3.960 -0.323 0.000 0.315 296 G HA3 -0.545 3.328 3.960 -0.378 -0.140 0.315 296 G C 0.709 175.145 174.900 -0.773 0.000 1.179 296 G CA 1.825 46.696 45.100 -0.383 0.000 0.971 296 G HN 0.583 8.833 8.290 -0.067 0.000 0.544 297 T N 1.950 115.896 114.554 -1.015 0.000 2.996 297 T HA -0.227 2.253 4.350 -3.117 0.000 0.271 297 T C 0.160 174.455 174.700 -0.675 0.000 1.126 297 T CA 3.324 64.591 62.100 -1.389 0.000 1.103 297 T CB -0.215 68.215 68.868 -0.729 0.000 0.870 297 T HN -0.063 7.752 8.240 -0.708 0.000 0.528 298 D N 0.455 120.673 120.400 -0.304 0.000 2.363 298 D HA 0.087 4.694 4.640 -0.055 0.000 0.214 298 D C -1.039 175.300 176.300 0.064 0.000 1.093 298 D CA 0.105 54.057 54.000 -0.080 0.000 0.837 298 D CB 0.777 41.539 40.800 -0.062 0.000 0.948 298 D HN -0.736 7.385 8.370 -0.305 0.067 0.507 299 Y N 1.828 122.118 120.300 -0.016 0.000 2.597 299 Y HA -0.242 4.363 4.550 0.091 0.000 0.336 299 Y C -0.153 175.866 175.900 0.199 0.000 1.216 299 Y CA 0.648 58.830 58.100 0.137 0.000 1.463 299 Y CB 0.632 39.253 38.460 0.269 0.000 1.303 299 Y HN -0.505 7.658 8.280 0.088 0.170 0.576 300 K N 9.533 129.740 120.400 -0.323 0.000 2.451 300 K HA -0.248 3.941 4.320 -0.218 0.000 0.280 300 K C -0.239 176.176 176.600 -0.307 0.000 1.020 300 K CA 1.379 57.442 56.287 -0.373 0.000 1.008 300 K CB -0.685 31.544 32.500 -0.451 0.000 0.917 300 K HN 0.450 8.455 8.250 -0.408 0.000 0.478 301 H N -1.912 117.141 119.070 -0.028 0.000 3.636 301 H HA -0.217 4.381 4.556 0.070 0.000 0.179 301 H C 1.171 176.640 175.328 0.236 0.000 0.968 301 H CA 1.719 57.813 56.048 0.076 0.000 1.220 301 H CB -2.570 27.218 29.762 0.043 0.000 1.023 301 H HN 0.384 8.580 8.280 -0.140 0.000 0.366 302 W N 1.884 123.355 121.300 0.286 0.000 2.277 302 W HA -0.304 4.595 4.660 0.398 0.000 0.327 302 W C -1.334 175.292 176.519 0.178 0.000 1.284 302 W CA 4.749 62.271 57.345 0.295 0.000 1.277 302 W CB -1.569 28.047 29.460 0.259 0.000 1.141 302 W HN 0.040 8.480 8.180 0.549 0.070 0.482 303 P HA -0.138 4.209 4.420 -0.122 0.000 0.230 303 P C 1.147 178.439 177.300 -0.014 0.000 1.158 303 P CA 2.021 65.126 63.100 0.008 0.000 0.769 303 P CB -0.808 30.957 31.700 0.109 0.000 0.807 304 Q N -2.728 117.106 119.800 0.057 0.000 2.369 304 Q HA -0.241 4.164 4.340 0.108 0.000 0.206 304 Q C 1.343 177.412 176.000 0.115 0.000 0.963 304 Q CA 2.211 58.075 55.803 0.101 0.000 0.894 304 Q CB -0.072 28.750 28.738 0.140 0.000 0.965 304 Q HN -0.012 8.167 8.270 0.116 0.160 0.475 305 I N -1.727 118.813 120.570 -0.050 0.000 2.206 305 I HA -0.259 4.001 4.170 0.150 0.000 0.239 305 I C 1.229 177.116 176.117 -0.383 0.000 1.078 305 I CA 2.520 63.731 61.300 -0.148 0.000 1.367 305 I CB 0.379 38.166 38.000 -0.354 0.000 1.078 305 I HN -0.653 7.431 8.210 -0.144 0.039 0.413 306 A N -2.205 120.365 122.820 -0.417 0.000 2.076 306 A HA -0.316 3.724 4.320 -0.465 0.000 0.220 306 A C 2.234 179.668 177.584 -0.250 0.000 1.160 306 A CA 2.922 54.731 52.037 -0.380 0.000 0.653 306 A CB -1.016 17.792 19.000 -0.320 0.000 0.801 306 A HN -0.117 7.738 8.150 -0.492 0.000 0.455 307 Q N -0.876 118.865 119.800 -0.097 0.000 2.368 307 Q HA -0.206 4.128 4.340 -0.010 0.000 0.210 307 Q C 0.731 176.786 176.000 0.092 0.000 0.982 307 Q CA 2.224 58.043 55.803 0.026 0.000 0.884 307 Q CB -0.031 28.768 28.738 0.101 0.000 0.933 307 Q HN -0.302 7.890 8.270 -0.071 0.036 0.460 308 F N -7.110 112.801 119.950 -0.064 0.000 2.772 308 F HA 0.348 4.848 4.527 -0.044 0.000 0.316 308 F C -1.034 174.723 175.800 -0.071 0.000 1.114 308 F CA -3.107 54.861 58.000 -0.052 0.000 1.191 308 F CB 0.311 39.294 39.000 -0.028 0.000 1.065 308 F HN -0.826 7.263 8.300 -0.268 0.051 0.534 309 A N 3.039 125.541 122.820 -0.531 0.000 2.520 309 A HA 0.004 3.950 4.320 -0.623 0.000 0.245 309 A C -1.400 176.033 177.584 -0.252 0.000 1.072 309 A CA -1.094 50.656 52.037 -0.479 0.000 0.761 309 A CB -0.780 17.962 19.000 -0.430 0.000 1.004 309 A HN -0.595 7.173 8.150 -0.446 0.114 0.499 310 P HA 0.012 4.395 4.420 -0.063 0.000 0.268 310 P C -1.241 175.983 177.300 -0.127 0.000 1.204 310 P CA -0.454 62.585 63.100 -0.102 0.000 0.768 310 P CB 1.148 32.824 31.700 -0.041 0.000 0.842 311 S N 0.538 116.191 115.700 -0.078 0.000 2.608 311 S HA -0.097 4.304 4.470 -0.114 0.000 0.261 311 S C 1.488 176.053 174.600 -0.059 0.000 1.314 311 S CA -0.920 57.233 58.200 -0.077 0.000 0.992 311 S CB 1.049 64.227 63.200 -0.038 0.000 0.935 311 S HN -0.139 8.142 8.310 -0.048 0.000 0.564 312 A N 4.182 126.968 122.820 -0.058 0.000 1.948 312 A HA -0.258 3.989 4.320 -0.121 0.000 0.220 312 A C 1.814 179.456 177.584 0.096 0.000 1.177 312 A CA 3.065 55.093 52.037 -0.014 0.000 0.636 312 A CB -0.313 18.722 19.000 0.059 0.000 0.815 312 A HN 0.586 8.697 8.150 -0.065 0.000 0.449 313 S N -2.684 113.063 115.700 0.077 0.000 2.400 313 S HA -0.356 4.186 4.470 0.119 0.000 0.232 313 S C 0.816 175.460 174.600 0.073 0.000 1.025 313 S CA 3.042 61.293 58.200 0.085 0.000 0.993 313 S CB -0.521 62.708 63.200 0.050 0.000 0.808 313 S HN 0.189 8.513 8.310 0.045 0.013 0.478 314 A N -0.353 122.496 122.820 0.048 0.000 1.924 314 A HA -0.065 4.274 4.320 0.032 0.000 0.211 314 A C 1.551 179.153 177.584 0.031 0.000 1.198 314 A CA 1.928 53.986 52.037 0.035 0.000 0.657 314 A CB 0.066 19.078 19.000 0.019 0.000 0.852 314 A HN -0.375 7.648 8.150 0.035 0.148 0.454 315 F N -0.171 119.674 119.950 -0.175 0.000 2.202 315 F HA -0.282 4.084 4.527 -0.267 0.000 0.301 315 F C -0.920 174.741 175.800 -0.232 0.000 1.082 315 F CA 2.293 60.097 58.000 -0.327 0.000 1.313 315 F CB 0.723 39.365 39.000 -0.596 0.000 1.024 315 F HN -0.099 8.256 8.300 0.091 0.000 0.495 316 F N -1.903 117.990 119.950 -0.094 0.000 2.325 316 F HA 0.466 4.824 4.527 -0.281 0.000 0.369 316 F C -0.247 175.504 175.800 -0.081 0.000 1.095 316 F CA -1.595 56.319 58.000 -0.143 0.000 1.082 316 F CB -0.741 38.243 39.000 -0.027 0.000 1.289 316 F HN -0.352 8.008 8.300 0.135 0.021 0.462 317 G N 5.689 114.539 108.800 0.084 0.000 3.979 317 G HA2 0.012 3.996 3.960 0.040 0.000 0.113 317 G HA3 0.012 3.999 3.960 0.045 0.000 0.113 317 G C -0.496 174.414 174.900 0.017 0.000 1.904 317 G CA 1.130 46.256 45.100 0.043 0.000 0.982 317 G HN 0.041 8.359 8.290 0.046 0.000 0.300 318 M N -0.061 119.542 119.600 0.006 0.000 2.494 318 M HA 0.193 4.679 4.480 0.011 0.000 0.232 318 M C 0.218 176.520 176.300 0.003 0.000 1.137 318 M CA 0.333 55.637 55.300 0.006 0.000 1.012 318 M CB 0.066 32.671 32.600 0.008 0.000 1.567 318 M HN 0.022 8.314 8.290 0.005 0.000 0.486 319 S N -1.263 114.423 115.700 -0.024 0.000 2.650 319 S HA -0.104 4.358 4.470 -0.014 0.000 0.219 319 S C 0.075 174.707 174.600 0.054 0.000 0.960 319 S CA -0.527 57.650 58.200 -0.038 0.000 0.925 319 S CB -0.312 62.748 63.200 -0.234 0.000 0.775 319 S HN -0.280 7.929 8.310 -0.038 0.078 0.525 320 R N -0.685 119.854 120.500 0.065 0.000 3.146 320 R HA -0.332 4.043 4.340 0.059 0.000 0.250 320 R C -2.070 174.305 176.300 0.125 0.000 0.912 320 R CA 0.380 56.537 56.100 0.095 0.000 0.633 320 R CB -1.699 28.676 30.300 0.125 0.000 1.180 320 R HN 0.273 8.491 8.270 0.039 0.075 0.464 321 I N 0.855 121.475 120.570 0.082 0.000 2.396 321 I HA 0.422 4.877 4.170 0.139 -0.202 0.289 321 I C 0.926 177.084 176.117 0.068 0.000 1.056 321 I CA -1.935 59.417 61.300 0.087 0.000 1.365 321 I CB -0.931 37.093 38.000 0.039 0.000 1.407 321 I HN -0.057 8.184 8.210 0.052 0.000 0.509 322 G N 8.333 117.187 108.800 0.089 0.000 2.753 322 G HA2 0.339 4.328 3.960 0.047 0.000 0.295 322 G HA3 0.339 4.342 3.960 0.071 0.000 0.295 322 G C -2.739 172.214 174.900 0.089 0.000 1.437 322 G CA 0.266 45.408 45.100 0.071 0.000 1.094 322 G HN -0.100 8.263 8.290 0.123 0.000 0.540 323 M N 1.943 121.589 119.600 0.076 0.000 2.371 323 M HA 0.798 5.512 4.480 0.138 -0.152 0.287 323 M C -1.733 174.623 176.300 0.094 0.000 1.149 323 M CA -1.593 53.770 55.300 0.105 0.000 0.929 323 M CB 3.877 36.535 32.600 0.097 0.000 1.683 323 M HN -0.143 8.180 8.290 0.055 0.000 0.470 324 E N 3.181 123.456 120.200 0.126 0.000 2.214 324 E HA 0.241 4.633 4.350 0.070 0.000 0.274 324 E C -2.100 174.579 176.600 0.131 0.000 0.977 324 E CA -1.334 55.128 56.400 0.102 0.000 0.827 324 E CB 1.814 31.561 29.700 0.079 0.000 1.130 324 E HN 0.423 8.887 8.360 0.174 0.000 0.394 325 V N 4.374 124.343 119.914 0.091 0.000 2.299 325 V HA 0.181 4.362 4.120 0.101 0.000 0.255 325 V C -0.770 175.383 176.094 0.099 0.000 1.100 325 V CA -1.062 61.291 62.300 0.087 0.000 0.938 325 V CB -0.041 31.812 31.823 0.050 0.000 1.139 325 V HN 0.382 8.611 8.190 0.066 0.000 0.490 326 T N 8.386 123.034 114.554 0.156 0.000 2.952 326 T HA 0.528 4.934 4.350 0.094 0.000 0.286 326 T C -0.536 174.252 174.700 0.145 0.000 1.024 326 T CA -3.527 58.663 62.100 0.149 0.000 1.029 326 T CB -0.048 68.928 68.868 0.181 0.000 1.094 326 T HN -0.175 8.195 8.240 0.216 0.000 0.515 327 P HA -0.076 4.389 4.420 0.076 0.000 0.217 327 P C 0.421 177.800 177.300 0.131 0.000 1.150 327 P CA 1.999 65.156 63.100 0.094 0.000 0.832 327 P CB 0.115 31.854 31.700 0.065 0.000 0.787 328 S N -3.189 112.634 115.700 0.206 0.000 2.507 328 S HA -0.146 4.451 4.470 0.212 0.000 0.235 328 S C 0.203 175.000 174.600 0.328 0.000 0.988 328 S CA -0.247 58.135 58.200 0.303 0.000 0.944 328 S CB 0.208 63.647 63.200 0.399 0.000 0.762 328 S HN -0.179 8.240 8.310 0.195 0.008 0.526 329 G N 0.689 109.641 108.800 0.252 0.000 2.334 329 G HA2 -0.201 3.761 3.960 0.003 0.000 0.315 329 G HA3 -0.201 3.651 3.960 -0.180 0.000 0.315 329 G C -3.058 171.867 174.900 0.042 0.000 1.284 329 G CA -0.735 44.376 45.100 0.019 0.000 0.985 329 G HN -0.731 7.525 8.290 0.262 0.192 0.504 330 T N 2.255 116.731 114.554 -0.129 0.000 2.758 330 T HA 0.764 5.436 4.350 0.172 -0.219 0.285 330 T C -0.362 174.241 174.700 -0.161 0.000 0.981 330 T CA 0.632 62.727 62.100 -0.009 0.000 0.965 330 T CB 0.859 69.726 68.868 -0.001 0.000 0.927 330 T HN 0.059 8.169 8.240 -0.216 0.000 0.448 331 W N 7.876 129.195 121.300 0.030 0.000 2.288 331 W HA 0.195 4.883 4.660 0.046 0.000 0.325 331 W C -1.300 175.247 176.519 0.047 0.000 1.019 331 W CA -1.506 55.862 57.345 0.037 0.000 1.403 331 W CB 0.120 29.594 29.460 0.023 0.000 1.226 331 W HN 0.160 8.629 8.180 0.482 0.000 0.391 332 L N 6.143 127.473 121.223 0.178 0.000 2.367 332 L HA 0.179 4.734 4.340 0.163 -0.118 0.275 332 L C -0.091 176.897 176.870 0.196 0.000 1.129 332 L CA 0.239 55.191 54.840 0.187 0.000 0.839 332 L CB 1.127 43.313 42.059 0.212 0.000 1.133 332 L HN 0.351 8.643 8.230 0.103 0.000 0.453 333 T N 4.379 119.029 114.554 0.160 0.000 2.916 333 T HA 0.397 4.644 4.350 -0.172 0.000 0.292 333 T C -2.281 172.482 174.700 0.104 0.000 1.064 333 T CA -1.447 60.659 62.100 0.010 0.000 1.011 333 T CB 2.475 71.359 68.868 0.026 0.000 1.152 333 T HN 0.297 8.637 8.240 0.167 0.000 0.510 334 Y N -5.109 115.174 120.300 -0.029 0.000 2.624 334 Y HA 0.816 5.710 4.550 0.054 -0.312 0.334 334 Y C -1.657 174.118 175.900 -0.207 0.000 1.155 334 Y CA -1.885 56.189 58.100 -0.043 0.000 1.046 334 Y CB 2.386 40.783 38.460 -0.106 0.000 1.316 334 Y HN 0.172 8.008 8.280 -0.739 0.000 0.457 335 H N 0.881 120.052 119.070 0.169 0.000 3.224 335 H HA 0.166 4.797 4.556 0.126 0.000 0.331 335 H C -1.530 173.849 175.328 0.084 0.000 1.002 335 H CA -0.215 55.896 56.048 0.105 0.000 1.473 335 H CB 2.349 32.136 29.762 0.042 0.000 1.830 335 H HN 0.470 8.821 8.280 0.302 0.110 0.485 336 G N 1.674 110.579 108.800 0.175 0.000 2.600 336 G HA2 0.371 4.389 3.960 0.097 0.000 0.293 336 G HA3 0.371 4.373 3.960 0.070 0.000 0.293 336 G C -2.766 172.185 174.900 0.084 0.000 1.408 336 G CA 0.592 45.754 45.100 0.103 0.000 0.782 336 G HN -0.203 8.191 8.290 0.174 0.000 0.482 337 A N -1.106 121.750 122.820 0.060 0.000 2.384 337 A HA 0.553 4.909 4.320 0.059 0.000 0.312 337 A C -1.118 176.494 177.584 0.046 0.000 1.113 337 A CA -0.299 51.770 52.037 0.053 0.000 0.779 337 A CB 1.599 20.626 19.000 0.046 0.000 1.307 337 A HN 0.436 8.616 8.150 0.050 0.000 0.436 338 I N -0.843 119.759 120.570 0.052 0.000 2.802 338 I HA 0.204 4.403 4.170 0.049 0.000 0.298 338 I C -1.190 174.965 176.117 0.063 0.000 1.176 338 I CA -0.842 60.495 61.300 0.061 0.000 1.025 338 I CB 2.850 40.900 38.000 0.083 0.000 1.243 338 I HN 0.016 8.260 8.210 0.056 0.000 0.424 339 K N 3.409 123.840 120.400 0.052 0.000 2.235 339 K HA 0.304 4.635 4.320 0.018 0.000 0.266 339 K C -0.623 175.996 176.600 0.033 0.000 0.980 339 K CA -0.877 55.422 56.287 0.020 0.000 0.849 339 K CB 0.371 32.859 32.500 -0.019 0.000 1.098 339 K HN 0.088 8.370 8.250 0.053 0.000 0.445 340 L N 1.134 122.352 121.223 -0.010 0.000 2.468 340 L HA -0.032 4.292 4.340 -0.027 0.000 0.253 340 L C 0.487 177.233 176.870 -0.207 0.000 1.237 340 L CA -0.060 54.711 54.840 -0.116 0.000 0.823 340 L CB 0.942 42.951 42.059 -0.084 0.000 1.124 340 L HN 0.166 8.392 8.230 -0.006 0.000 0.504 341 D N -0.478 119.751 120.400 -0.285 0.000 3.008 341 D HA -0.119 4.435 4.640 -0.143 0.000 0.242 341 D C -0.578 175.522 176.300 -0.334 0.000 1.222 341 D CA -0.454 53.430 54.000 -0.192 0.000 0.883 341 D CB -1.922 38.852 40.800 -0.044 0.000 1.110 341 D HN 0.285 8.324 8.370 -0.552 0.000 0.455 342 D N -1.538 118.432 120.400 -0.716 0.000 2.420 342 D HA -0.271 3.013 4.640 -2.260 0.000 0.233 342 D C -0.337 175.610 176.300 -0.589 0.000 1.017 342 D CA 1.269 54.479 54.000 -1.317 0.000 0.951 342 D CB -0.950 38.969 40.800 -1.469 0.000 0.877 342 D HN -0.194 7.688 8.370 -0.609 0.123 0.528 343 K N -2.473 117.744 120.400 -0.305 0.000 2.373 343 K HA 0.107 4.334 4.320 -0.155 0.000 0.202 343 K C -0.638 175.912 176.600 -0.084 0.000 1.025 343 K CA -0.705 55.486 56.287 -0.159 0.000 1.115 343 K CB 0.192 32.623 32.500 -0.114 0.000 0.858 343 K HN -0.845 7.095 8.250 -0.280 0.142 0.525 344 D N -0.067 120.298 120.400 -0.060 0.000 2.269 344 D HA 0.393 5.034 4.640 0.002 0.000 0.244 344 D C -0.716 175.619 176.300 0.059 0.000 0.992 344 D CA -2.614 51.390 54.000 0.007 0.000 0.894 344 D CB 1.618 42.430 40.800 0.020 0.000 1.248 344 D HN -0.558 7.683 8.370 -0.105 0.065 0.468 345 P HA -0.109 4.355 4.420 0.074 0.000 0.220 345 P C 0.519 177.862 177.300 0.072 0.000 1.152 345 P CA 1.701 64.839 63.100 0.063 0.000 0.812 345 P CB 0.412 32.135 31.700 0.037 0.000 0.792 346 Q N -3.000 116.838 119.800 0.063 0.000 2.436 346 Q HA -0.110 4.243 4.340 0.023 0.000 0.209 346 Q C 1.673 177.695 176.000 0.036 0.000 0.965 346 Q CA 1.439 57.267 55.803 0.042 0.000 0.910 346 Q CB -1.523 27.242 28.738 0.045 0.000 0.980 346 Q HN 0.473 8.777 8.270 0.057 0.000 0.491 347 F N 2.634 122.530 119.950 -0.091 0.000 2.091 347 F HA -0.373 4.029 4.527 -0.208 0.000 0.299 347 F C 1.002 176.729 175.800 -0.122 0.000 1.103 347 F CA 3.225 61.139 58.000 -0.144 0.000 1.228 347 F CB -0.192 38.726 39.000 -0.136 0.000 0.984 347 F HN -0.672 7.587 8.300 0.210 0.167 0.477 348 K N -3.196 116.988 120.400 -0.360 0.000 2.103 348 K HA -0.442 3.411 4.320 -0.778 0.000 0.207 348 K C 2.443 178.852 176.600 -0.318 0.000 1.048 348 K CA 3.354 59.372 56.287 -0.448 0.000 0.930 348 K CB -0.693 31.699 32.500 -0.180 0.000 0.716 348 K HN -0.528 7.707 8.250 -0.024 0.000 0.444 349 D N -0.349 119.936 120.400 -0.192 0.000 2.123 349 D HA -0.131 4.428 4.640 -0.136 0.000 0.200 349 D C 2.053 178.250 176.300 -0.171 0.000 0.976 349 D CA 3.080 56.995 54.000 -0.143 0.000 0.831 349 D CB 0.067 40.824 40.800 -0.071 0.000 0.974 349 D HN -0.515 7.662 8.370 -0.138 0.109 0.469 350 N N 0.534 119.127 118.700 -0.178 0.000 2.104 350 N HA -0.256 4.429 4.740 -0.091 0.000 0.190 350 N C 2.494 177.882 175.510 -0.203 0.000 1.024 350 N CA 3.007 55.963 53.050 -0.156 0.000 0.853 350 N CB -0.282 38.106 38.487 -0.164 0.000 1.008 350 N HN 0.034 8.316 8.380 -0.164 0.000 0.424 351 V N 0.409 120.114 119.914 -0.350 0.000 2.252 351 V HA -0.460 3.497 4.120 -0.271 0.000 0.249 351 V C 1.908 177.893 176.094 -0.183 0.000 1.056 351 V CA 4.435 66.537 62.300 -0.331 0.000 1.022 351 V CB -0.711 30.789 31.823 -0.538 0.000 0.641 351 V HN 0.235 8.134 8.190 -0.485 0.000 0.445 352 I N -1.413 119.054 120.570 -0.170 0.000 2.142 352 I HA -0.537 3.584 4.170 -0.081 0.000 0.240 352 I C 2.186 178.271 176.117 -0.052 0.000 1.078 352 I CA 3.742 64.982 61.300 -0.101 0.000 1.343 352 I CB -0.135 37.802 38.000 -0.104 0.000 1.046 352 I HN -1.047 7.033 8.210 -0.217 0.000 0.405 353 L N 0.118 121.296 121.223 -0.074 0.000 1.990 353 L HA -0.421 3.905 4.340 -0.022 0.000 0.213 353 L C 1.526 178.478 176.870 0.137 0.000 1.072 353 L CA 3.377 58.207 54.840 -0.017 0.000 0.755 353 L CB -0.204 41.788 42.059 -0.111 0.000 0.889 353 L HN -0.182 7.974 8.230 -0.123 0.000 0.432 354 L N -3.334 117.932 121.223 0.072 0.000 2.017 354 L HA -0.478 3.905 4.340 0.072 0.000 0.208 354 L C 2.586 179.518 176.870 0.103 0.000 1.073 354 L CA 2.934 57.819 54.840 0.077 0.000 0.745 354 L CB -0.599 41.476 42.059 0.025 0.000 0.894 354 L HN 0.268 8.390 8.230 0.000 0.108 0.432 355 N N -2.730 115.997 118.700 0.045 0.000 2.443 355 N HA -0.275 4.462 4.740 -0.006 0.000 0.184 355 N C 1.608 177.176 175.510 0.097 0.000 1.037 355 N CA 2.687 55.756 53.050 0.031 0.000 0.896 355 N CB -0.159 38.324 38.487 -0.007 0.000 0.959 355 N HN -0.323 8.060 8.380 0.004 0.000 0.442 356 K N 0.488 120.975 120.400 0.144 0.000 2.020 356 K HA -0.333 4.038 4.320 0.085 0.000 0.212 356 K C 2.091 178.768 176.600 0.127 0.000 1.050 356 K CA 3.006 59.361 56.287 0.114 0.000 0.929 356 K CB -0.374 32.176 32.500 0.084 0.000 0.714 356 K HN -0.473 7.714 8.250 0.157 0.157 0.443 357 H N -2.836 116.318 119.070 0.140 0.000 2.456 357 H HA -0.133 4.615 4.556 0.229 -0.055 0.296 357 H C 2.634 178.074 175.328 0.187 0.000 1.079 357 H CA 3.014 59.162 56.048 0.167 0.000 1.322 357 H CB -0.012 29.815 29.762 0.108 0.000 1.388 357 H HN -0.515 8.083 8.280 0.530 0.000 0.538 358 I N -1.075 119.613 120.570 0.197 0.000 2.546 358 I HA -0.355 3.810 4.170 -0.008 0.000 0.255 358 I C 0.924 177.278 176.117 0.396 0.000 1.163 358 I CA 3.142 64.478 61.300 0.061 0.000 1.457 358 I CB -0.039 37.794 38.000 -0.278 0.000 1.092 358 I HN -0.805 7.368 8.210 0.165 0.136 0.434 359 D N -2.339 118.239 120.400 0.297 0.000 2.423 359 D HA 0.129 4.950 4.640 0.301 0.000 0.212 359 D C 1.565 178.003 176.300 0.229 0.000 1.060 359 D CA 1.716 55.869 54.000 0.255 0.000 0.872 359 D CB 1.775 42.657 40.800 0.135 0.000 1.012 359 D HN -0.669 7.829 8.370 0.213 0.000 0.503 360 A N 0.917 123.895 122.820 0.263 0.000 1.908 360 A HA -0.258 4.201 4.320 0.232 0.000 0.218 360 A C 1.927 179.711 177.584 0.334 0.000 1.181 360 A CA 3.198 55.409 52.037 0.289 0.000 0.627 360 A CB -0.781 18.398 19.000 0.298 0.000 0.818 360 A HN 0.486 8.688 8.150 0.254 0.100 0.445 361 Y N -2.576 117.727 120.300 0.006 0.000 2.256 361 Y HA -0.373 3.537 4.550 -1.067 0.000 0.288 361 Y C 1.990 177.810 175.900 -0.133 0.000 1.155 361 Y CA 2.295 60.179 58.100 -0.360 0.000 1.203 361 Y CB -1.258 37.007 38.460 -0.324 0.000 0.980 361 Y HN -0.663 7.911 8.280 0.488 0.000 0.530 362 K N -2.066 118.004 120.400 -0.549 0.000 2.288 362 K HA -0.122 3.823 4.320 -0.626 0.000 0.201 362 K C 1.195 177.717 176.600 -0.129 0.000 1.048 362 K CA 2.146 58.136 56.287 -0.494 0.000 0.956 362 K CB -0.137 32.095 32.500 -0.447 0.000 0.746 362 K HN -0.478 7.444 8.250 -0.356 0.115 0.461 363 T N -1.136 113.437 114.554 0.032 0.000 3.086 363 T HA 0.031 4.410 4.350 0.048 0.000 0.250 363 T C -0.277 174.550 174.700 0.213 0.000 1.074 363 T CA -0.108 62.053 62.100 0.101 0.000 0.988 363 T CB 0.695 69.616 68.868 0.088 0.000 0.988 363 T HN -0.441 7.682 8.240 0.080 0.165 0.530 364 F N 3.540 123.490 119.950 -0.001 0.000 2.496 364 F HA -0.043 4.499 4.527 0.026 0.000 0.344 364 F C -1.560 174.242 175.800 0.004 0.000 1.155 364 F CA -2.009 56.003 58.000 0.020 0.000 1.302 364 F CB -0.624 38.405 39.000 0.048 0.000 1.159 364 F HN -0.791 7.545 8.300 0.343 0.170 0.595 365 P HA 0.000 4.456 4.420 0.060 0.000 0.216 365 P CA 0.000 63.147 63.100 0.079 0.000 0.800 365 P CB 0.000 31.715 31.700 0.025 0.000 0.726