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 2kzb_1_A DATA FIRST_RESID 254 DATA SEQUENCE VEPPNERSLQ ITMNQRDNSL YFQLFNNTNS VLAGNCKLKF TDAGDKPTTQ DATA SEQUENCE IIDMGPHEIG IKEYKEYRYF PYALDLEAGS TIEIENQYGE VIFLGKYGSS DATA SEQUENCE PMINLRPPSR LSAE 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 254 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 254 V C 0.000 176.093 176.094 -0.002 0.000 1.182 254 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 254 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 255 E N 4.938 125.137 120.200 -0.001 0.000 2.485 255 E HA 0.006 4.355 4.350 -0.002 0.000 0.266 255 E C -1.793 174.806 176.600 -0.002 0.000 1.090 255 E CA -0.843 55.556 56.400 -0.001 0.000 0.987 255 E CB -0.105 29.595 29.700 -0.000 0.000 0.974 255 E HN -0.025 8.335 8.360 -0.001 0.000 0.455 256 P HA 0.243 4.661 4.420 -0.003 0.000 0.276 256 P C -2.268 175.031 177.300 -0.002 0.000 1.252 256 P CA -1.421 61.678 63.100 -0.003 0.000 0.802 256 P CB -0.255 31.443 31.700 -0.003 0.000 1.035 257 P HA 0.030 4.447 4.420 -0.003 0.000 0.293 257 P C -1.331 175.967 177.300 -0.003 0.000 1.298 257 P CA -0.548 62.550 63.100 -0.003 0.000 0.757 257 P CB 0.741 32.439 31.700 -0.003 0.000 1.262 258 N N -6.301 112.396 118.700 -0.005 0.000 2.708 258 N HA -0.425 4.310 4.740 -0.009 0.000 0.251 258 N C -1.117 174.389 175.510 -0.006 0.000 1.017 258 N CA 0.922 53.968 53.050 -0.006 0.000 0.742 258 N CB -1.331 37.154 38.487 -0.004 0.000 0.943 258 N HN 0.217 8.594 8.380 -0.005 0.000 0.539 259 E N -0.272 119.924 120.200 -0.007 0.000 1.998 259 E HA 0.012 4.365 4.350 0.004 0.000 0.257 259 E C -0.534 176.058 176.600 -0.012 0.000 1.038 259 E CA -0.790 55.609 56.400 -0.002 0.000 0.869 259 E CB -0.268 29.432 29.700 0.001 0.000 1.135 259 E HN -0.012 8.342 8.360 -0.008 0.001 0.430 260 R N 3.990 124.479 120.500 -0.019 0.000 2.571 260 R HA 0.170 4.472 4.340 -0.064 0.000 0.259 260 R C -1.050 175.217 176.300 -0.055 0.000 1.226 260 R CA -0.906 55.160 56.100 -0.055 0.000 1.157 260 R CB 1.228 31.480 30.300 -0.081 0.000 1.220 260 R HN -0.138 8.127 8.270 -0.008 0.000 0.605 261 S N -3.131 112.486 115.700 -0.139 0.000 2.776 261 S HA 0.110 4.524 4.470 -0.092 0.000 0.292 261 S C -2.214 172.144 174.600 -0.403 0.000 1.187 261 S CA -1.448 56.641 58.200 -0.186 0.000 0.834 261 S CB 2.514 65.637 63.200 -0.128 0.000 1.199 261 S HN 0.127 8.322 8.310 -0.191 0.000 0.514 262 L N 0.970 121.869 121.223 -0.539 0.000 2.381 262 L HA 0.309 4.304 4.340 -0.576 0.000 0.274 262 L C -1.948 174.708 176.870 -0.356 0.000 0.988 262 L CA -1.212 53.243 54.840 -0.642 0.000 0.824 262 L CB 2.496 43.812 42.059 -1.238 0.000 1.263 262 L HN 0.233 8.204 8.230 -0.432 0.000 0.410 263 Q N 3.649 123.286 119.800 -0.271 0.000 2.266 263 Q HA 0.407 4.857 4.340 -0.076 -0.155 0.261 263 Q C -1.441 174.559 176.000 -0.000 0.000 0.985 263 Q CA -1.409 54.337 55.803 -0.094 0.000 0.873 263 Q CB 3.206 31.928 28.738 -0.028 0.000 1.306 263 Q HN -0.063 7.995 8.270 -0.354 0.000 0.447 264 I N 1.411 122.022 120.570 0.068 0.000 2.548 264 I HA 0.644 5.091 4.170 0.152 -0.186 0.287 264 I C -0.454 175.759 176.117 0.159 0.000 1.103 264 I CA -1.195 60.185 61.300 0.132 0.000 1.049 264 I CB 4.039 42.120 38.000 0.134 0.000 1.232 264 I HN -0.119 8.130 8.210 0.066 0.000 0.429 265 T N 9.718 124.378 114.554 0.178 0.000 2.928 265 T HA 0.351 4.987 4.350 0.133 -0.206 0.284 265 T C -0.977 173.797 174.700 0.123 0.000 1.008 265 T CA -0.574 61.613 62.100 0.145 0.000 1.057 265 T CB 1.461 70.409 68.868 0.133 0.000 1.018 265 T HN 0.752 9.000 8.240 0.204 0.114 0.493 266 M N 2.443 122.096 119.600 0.088 0.000 2.518 266 M HA 0.585 5.175 4.480 -0.178 -0.217 0.300 266 M C -1.653 174.609 176.300 -0.064 0.000 1.175 266 M CA -0.737 54.532 55.300 -0.053 0.000 0.890 266 M CB 5.201 37.800 32.600 -0.002 0.000 1.710 266 M HN 0.224 8.483 8.290 0.122 0.104 0.453 267 N N 1.139 119.717 118.700 -0.204 0.000 2.572 267 N HA 0.289 4.985 4.740 -0.072 0.000 0.287 267 N C -2.473 172.933 175.510 -0.173 0.000 1.136 267 N CA 0.047 53.010 53.050 -0.145 0.000 0.900 267 N CB 4.001 42.391 38.487 -0.161 0.000 1.484 267 N HN 0.611 8.665 8.380 -0.389 0.093 0.526 268 Q N 5.748 125.474 119.800 -0.123 0.000 2.243 268 Q HA 0.294 4.689 4.340 -0.089 -0.108 0.252 268 Q C -0.956 175.043 176.000 -0.002 0.000 0.909 268 Q CA 0.191 55.957 55.803 -0.062 0.000 0.922 268 Q CB 1.905 30.635 28.738 -0.013 0.000 1.215 268 Q HN 0.344 8.566 8.270 -0.080 0.000 0.427 269 R N 4.931 125.470 120.500 0.066 0.000 3.228 269 R HA 0.309 4.655 4.340 0.010 0.000 0.229 269 R C -1.289 175.082 176.300 0.118 0.000 1.583 269 R CA -1.936 54.197 56.100 0.056 0.000 1.035 269 R CB 1.601 31.914 30.300 0.022 0.000 1.696 269 R HN 0.760 8.986 8.270 0.137 0.126 0.523 270 D N -0.726 119.736 120.400 0.104 0.000 2.346 270 D HA -0.174 4.528 4.640 0.104 0.000 0.267 270 D C -0.868 175.540 176.300 0.179 0.000 1.320 270 D CA 0.860 54.930 54.000 0.117 0.000 0.951 270 D CB -0.642 40.209 40.800 0.085 0.000 1.079 270 D HN 0.133 8.547 8.370 0.073 0.000 0.509 271 N N 2.034 120.853 118.700 0.197 0.000 2.696 271 N HA -0.438 4.526 4.740 0.224 -0.089 0.256 271 N C -1.752 173.981 175.510 0.372 0.000 1.031 271 N CA 1.673 54.875 53.050 0.252 0.000 0.730 271 N CB -0.908 37.720 38.487 0.235 0.000 0.894 271 N HN 0.069 8.551 8.380 0.170 0.000 0.544 272 S N -5.278 110.638 115.700 0.360 0.000 2.622 272 S HA 0.255 5.072 4.470 0.419 -0.095 0.275 272 S C -2.430 172.307 174.600 0.229 0.000 1.112 272 S CA 0.312 58.724 58.200 0.354 0.000 0.837 272 S CB 3.639 67.043 63.200 0.341 0.000 1.082 272 S HN 0.066 8.552 8.310 0.333 0.023 0.456 273 L N 1.361 122.619 121.223 0.059 0.000 2.455 273 L HA 0.508 4.870 4.340 -0.183 -0.132 0.264 273 L C -2.654 173.890 176.870 -0.543 0.000 0.968 273 L CA -0.400 54.242 54.840 -0.330 0.000 0.827 273 L CB 4.546 46.091 42.059 -0.858 0.000 1.317 273 L HN 0.074 8.358 8.230 0.089 0.000 0.407 274 Y N 1.161 120.962 120.300 -0.831 0.000 2.429 274 Y HA 0.794 5.339 4.550 -0.317 -0.186 0.342 274 Y C -0.608 174.754 175.900 -0.897 0.000 1.004 274 Y CA -2.405 55.330 58.100 -0.610 0.000 1.075 274 Y CB 3.090 41.393 38.460 -0.261 0.000 1.214 274 Y HN 0.897 8.870 8.280 -0.302 0.126 0.455 275 F N -0.162 119.837 119.950 0.083 0.000 2.539 275 F HA 0.777 5.548 4.527 0.027 -0.228 0.328 275 F C -1.206 174.713 175.800 0.198 0.000 1.148 275 F CA -2.033 56.013 58.000 0.075 0.000 0.940 275 F CB 2.566 41.565 39.000 -0.001 0.000 1.194 275 F HN 1.197 9.593 8.300 0.344 0.110 0.438 276 Q N 4.512 124.484 119.800 0.286 0.000 2.235 276 Q HA 0.947 5.615 4.340 0.222 -0.195 0.256 276 Q C -1.769 174.399 176.000 0.280 0.000 0.951 276 Q CA -1.803 54.153 55.803 0.256 0.000 0.890 276 Q CB 3.788 32.651 28.738 0.207 0.000 1.279 276 Q HN 0.889 9.167 8.270 0.217 0.122 0.444 277 L N 3.737 125.117 121.223 0.262 0.000 2.333 277 L HA 0.673 5.249 4.340 0.157 -0.141 0.269 277 L C -2.374 174.485 176.870 -0.018 0.000 1.010 277 L CA -1.194 53.749 54.840 0.171 0.000 0.818 277 L CB 4.336 46.529 42.059 0.224 0.000 1.306 277 L HN 0.585 8.855 8.230 0.241 0.105 0.430 278 F N 3.860 123.577 119.950 -0.389 0.000 2.872 278 F HA 0.373 4.222 4.527 -1.397 -0.160 0.365 278 F C -2.204 173.314 175.800 -0.470 0.000 1.296 278 F CA -3.435 54.059 58.000 -0.844 0.000 1.199 278 F CB 0.956 39.489 39.000 -0.777 0.000 1.687 278 F HN -0.195 8.081 8.300 -0.040 0.000 0.604 279 N N 4.816 123.402 118.700 -0.190 0.000 2.348 279 N HA -0.336 4.231 4.740 -0.287 0.000 0.286 279 N C -0.788 174.481 175.510 -0.401 0.000 1.371 279 N CA 0.967 53.873 53.050 -0.240 0.000 0.966 279 N CB -0.060 38.375 38.487 -0.087 0.000 1.356 279 N HN 0.110 8.418 8.380 -0.120 0.000 0.490 280 N N 4.296 122.623 118.700 -0.622 0.000 2.280 280 N HA -0.016 4.282 4.740 -0.737 0.000 0.192 280 N C -0.842 174.469 175.510 -0.333 0.000 1.109 280 N CA -0.891 51.756 53.050 -0.671 0.000 0.855 280 N CB 0.998 38.998 38.487 -0.812 0.000 0.974 280 N HN -0.101 7.925 8.380 -0.591 0.000 0.482 281 T N -2.653 111.753 114.554 -0.247 0.000 2.701 281 T HA -0.046 4.234 4.350 -0.116 0.000 0.303 281 T C -0.147 174.508 174.700 -0.075 0.000 1.030 281 T CA -0.181 61.845 62.100 -0.124 0.000 1.010 281 T CB 0.833 69.665 68.868 -0.060 0.000 1.007 281 T HN -0.804 7.319 8.240 -0.270 -0.045 0.532 282 N N -1.434 117.245 118.700 -0.034 0.000 2.234 282 N HA 0.159 4.886 4.740 -0.022 0.000 0.227 282 N C -0.825 174.685 175.510 -0.000 0.000 1.151 282 N CA 1.119 54.159 53.050 -0.017 0.000 0.865 282 N CB 0.269 38.748 38.487 -0.014 0.000 1.066 282 N HN 0.453 8.822 8.380 -0.019 0.000 0.515 283 S N 1.087 116.791 115.700 0.007 0.000 3.214 283 S HA 0.125 4.604 4.470 0.014 0.000 0.182 283 S C -1.151 173.462 174.600 0.023 0.000 0.728 283 S CA -0.032 58.179 58.200 0.018 0.000 0.814 283 S CB 1.599 64.814 63.200 0.026 0.000 0.859 283 S HN -0.283 7.963 8.310 0.003 0.066 0.647 284 V N -1.936 117.997 119.914 0.033 0.000 2.952 284 V HA -0.021 4.118 4.120 0.031 0.000 0.262 284 V C -2.172 173.958 176.094 0.059 0.000 1.859 284 V CA -0.539 61.785 62.300 0.039 0.000 0.919 284 V CB 2.194 34.040 31.823 0.038 0.000 1.378 284 V HN -0.440 7.776 8.190 0.043 0.000 0.440 285 L N 2.930 124.191 121.223 0.064 0.000 2.344 285 L HA 0.303 4.708 4.340 0.108 0.000 0.272 285 L C -1.467 175.453 176.870 0.084 0.000 1.035 285 L CA -1.386 53.506 54.840 0.087 0.000 0.807 285 L CB 2.020 44.132 42.059 0.088 0.000 1.237 285 L HN 0.469 8.642 8.230 0.057 0.091 0.442 286 A N 1.230 124.102 122.820 0.086 0.000 2.299 286 A HA 0.176 4.542 4.320 0.076 0.000 0.332 286 A C -0.792 176.844 177.584 0.088 0.000 1.131 286 A CA -1.009 51.075 52.037 0.079 0.000 0.844 286 A CB 2.029 21.070 19.000 0.067 0.000 1.251 286 A HN 0.023 8.229 8.150 0.094 0.000 0.486 287 G N -3.058 105.791 108.800 0.082 0.000 2.671 287 G HA2 0.199 4.292 3.960 0.094 0.000 0.275 287 G HA3 0.199 4.393 3.960 0.080 -0.186 0.275 287 G C -0.544 174.384 174.900 0.046 0.000 1.368 287 G CA -1.223 43.923 45.100 0.077 0.000 1.044 287 G HN -0.204 8.132 8.290 0.077 0.000 0.543 288 N N -3.561 115.146 118.700 0.011 0.000 2.708 288 N HA -0.400 4.328 4.740 -0.039 -0.012 0.251 288 N C -1.279 174.233 175.510 0.003 0.000 1.123 288 N CA 1.546 54.591 53.050 -0.008 0.000 0.739 288 N CB -0.980 37.510 38.487 0.004 0.000 1.113 288 N HN 0.133 8.315 8.380 -0.008 0.194 0.561 289 C N -4.005 115.297 119.300 0.003 0.000 2.328 289 C HA 0.485 4.943 4.460 0.007 0.006 0.378 289 C C -0.749 174.206 174.990 -0.058 0.000 1.249 289 C CA -2.129 56.884 59.018 -0.009 0.000 2.204 289 C CB 2.844 30.588 27.740 0.008 0.000 2.218 289 C HN -0.477 7.728 8.230 0.012 0.032 0.564 290 K N -1.413 118.941 120.400 -0.077 0.000 2.482 290 K HA 0.679 5.001 4.320 -0.160 -0.098 0.257 290 K C -2.560 173.945 176.600 -0.159 0.000 0.969 290 K CA -1.638 54.575 56.287 -0.124 0.000 0.842 290 K CB 3.824 36.273 32.500 -0.086 0.000 1.359 290 K HN 0.611 8.711 8.250 -0.054 0.118 0.441 291 L N 1.270 122.354 121.223 -0.232 0.000 2.325 291 L HA 0.695 5.108 4.340 -0.180 -0.181 0.278 291 L C -1.085 175.668 176.870 -0.196 0.000 1.023 291 L CA -1.154 53.537 54.840 -0.249 0.000 0.811 291 L CB 3.539 45.347 42.059 -0.419 0.000 1.249 291 L HN 0.670 8.624 8.230 -0.257 0.121 0.431 292 K N 3.233 123.559 120.400 -0.123 0.000 3.205 292 K HA 0.279 4.525 4.320 -0.123 0.000 0.202 292 K C -0.942 175.626 176.600 -0.053 0.000 1.160 292 K CA -1.935 54.296 56.287 -0.094 0.000 0.995 292 K CB -0.738 31.723 32.500 -0.067 0.000 1.041 292 K HN 0.623 8.718 8.250 -0.090 0.101 0.507 293 F N 3.056 122.867 119.950 -0.231 0.000 2.485 293 F HA 0.077 4.697 4.527 -0.075 -0.139 0.327 293 F C -0.994 174.776 175.800 -0.050 0.000 1.203 293 F CA 0.377 58.287 58.000 -0.151 0.000 1.295 293 F CB 1.180 39.992 39.000 -0.314 0.000 1.191 293 F HN -0.263 7.993 8.300 -0.073 0.000 0.588 294 T N 2.353 116.124 114.554 -1.305 0.000 2.982 294 T HA 0.213 4.041 4.350 -0.870 0.000 0.321 294 T C -0.976 173.051 174.700 -1.122 0.000 1.229 294 T CA -1.576 59.913 62.100 -1.018 0.000 1.044 294 T CB 2.363 70.999 68.868 -0.386 0.000 1.184 294 T HN -0.334 7.179 8.240 -1.211 0.000 0.477 295 D N 4.737 124.785 120.400 -0.588 0.000 2.205 295 D HA -0.341 4.375 4.640 0.126 0.000 0.190 295 D C 0.904 177.149 176.300 -0.091 0.000 1.002 295 D CA 4.745 58.669 54.000 -0.127 0.000 0.848 295 D CB 0.510 41.299 40.800 -0.018 0.000 0.975 295 D HN 0.345 8.471 8.370 -0.406 0.000 0.449 296 A N -6.462 116.306 122.820 -0.087 0.000 1.876 296 A HA 0.195 4.625 4.320 0.011 -0.103 0.193 296 A C -0.795 176.771 177.584 -0.030 0.000 1.883 296 A CA 1.158 53.181 52.037 -0.023 0.000 1.052 296 A CB 1.343 20.344 19.000 0.002 0.000 1.049 296 A HN -0.004 8.083 8.150 -0.106 0.000 0.615 297 G N -4.570 104.205 108.800 -0.042 0.000 3.609 297 G HA2 -0.100 3.825 3.960 -0.058 0.000 0.219 297 G HA3 -0.100 3.850 3.960 -0.018 0.000 0.219 297 G C 0.373 175.255 174.900 -0.029 0.000 0.951 297 G CA 0.295 45.373 45.100 -0.037 0.000 0.867 297 G HN -0.168 8.095 8.290 -0.045 0.000 0.478 298 D N 0.602 120.991 120.400 -0.019 0.000 2.085 298 D HA -0.048 4.585 4.640 -0.012 0.000 0.199 298 D C 0.618 176.903 176.300 -0.024 0.000 0.981 298 D CA 1.913 55.904 54.000 -0.015 0.000 0.834 298 D CB 0.242 41.038 40.800 -0.006 0.000 0.992 298 D HN 0.218 8.580 8.370 -0.013 0.000 0.457 299 K N -1.065 119.317 120.400 -0.030 0.000 3.207 299 K HA 0.370 4.667 4.320 -0.038 0.000 0.166 299 K C -2.597 173.971 176.600 -0.053 0.000 1.079 299 K CA -1.363 54.901 56.287 -0.037 0.000 0.818 299 K CB -0.143 32.340 32.500 -0.029 0.000 0.967 299 K HN -0.302 7.931 8.250 -0.028 0.000 0.594 300 P HA 0.246 4.609 4.420 -0.095 0.000 0.312 300 P C -0.618 176.625 177.300 -0.095 0.000 1.307 300 P CA -0.448 62.593 63.100 -0.098 0.000 0.738 300 P CB 1.297 32.914 31.700 -0.138 0.000 1.422 301 T N -2.837 111.653 114.554 -0.108 0.000 2.762 301 T HA 0.297 4.603 4.350 -0.074 0.000 0.272 301 T C -0.386 174.280 174.700 -0.057 0.000 0.982 301 T CA -1.672 60.379 62.100 -0.082 0.000 1.013 301 T CB 1.190 69.990 68.868 -0.113 0.000 1.309 301 T HN -0.189 7.973 8.240 -0.130 0.000 0.572 302 T N 2.309 116.852 114.554 -0.020 0.000 3.312 302 T HA -0.028 4.302 4.350 -0.033 0.000 0.251 302 T C -1.166 173.543 174.700 0.016 0.000 1.012 302 T CA -0.426 61.671 62.100 -0.006 0.000 0.925 302 T CB -0.674 68.200 68.868 0.009 0.000 1.049 302 T HN 0.092 8.325 8.240 -0.011 0.000 0.583 303 Q N 0.881 120.697 119.800 0.027 0.000 2.256 303 Q HA -0.213 4.150 4.340 0.039 0.000 0.281 303 Q C -1.999 173.870 176.000 -0.218 0.000 1.162 303 Q CA 0.463 56.262 55.803 -0.006 0.000 0.943 303 Q CB -1.150 27.771 28.738 0.305 0.000 1.195 303 Q HN -0.168 8.010 8.270 0.020 0.104 0.403 304 I N 4.494 124.830 120.570 -0.390 0.000 2.500 304 I HA 0.121 4.122 4.170 -0.282 0.000 0.286 304 I C -1.274 174.601 176.117 -0.403 0.000 1.063 304 I CA -0.784 60.333 61.300 -0.305 0.000 1.062 304 I CB 2.492 40.418 38.000 -0.122 0.000 1.223 304 I HN -0.448 7.483 8.210 -0.465 0.000 0.435 305 I N 3.892 124.217 120.570 -0.409 0.000 2.863 305 I HA 0.157 4.254 4.170 -0.122 0.000 0.311 305 I C -1.916 174.083 176.117 -0.196 0.000 1.026 305 I CA -1.643 59.485 61.300 -0.287 0.000 1.077 305 I CB 3.668 41.425 38.000 -0.404 0.000 1.262 305 I HN -0.175 7.794 8.210 -0.403 0.000 0.461 306 D N 2.221 122.555 120.400 -0.112 0.000 2.350 306 D HA 0.116 4.679 4.640 -0.127 0.000 0.245 306 D C -1.369 174.841 176.300 -0.150 0.000 1.036 306 D CA -0.925 53.014 54.000 -0.102 0.000 0.848 306 D CB 1.756 42.544 40.800 -0.019 0.000 1.307 306 D HN -0.073 8.281 8.370 -0.027 0.000 0.469 307 M N 1.117 120.617 119.600 -0.166 0.000 2.495 307 M HA -0.021 4.277 4.480 -0.303 0.000 0.237 307 M C -0.418 175.914 176.300 0.054 0.000 1.131 307 M CA -0.102 55.119 55.300 -0.133 0.000 1.032 307 M CB 0.533 33.052 32.600 -0.134 0.000 1.513 307 M HN 0.639 8.747 8.290 -0.135 0.101 0.488 308 G N -1.200 107.591 108.800 -0.014 0.000 2.894 308 G HA2 -0.291 3.600 3.960 -0.115 0.000 0.247 308 G HA3 -0.291 3.575 3.960 -0.157 0.000 0.247 308 G C -2.156 172.636 174.900 -0.180 0.000 1.442 308 G CA -0.445 44.584 45.100 -0.119 0.000 0.897 308 G HN -0.587 7.711 8.290 -0.032 -0.027 0.550 309 P HA -0.103 4.461 4.420 -0.105 -0.207 0.229 309 P C -0.359 176.867 177.300 -0.124 0.000 1.160 309 P CA 0.923 63.896 63.100 -0.211 0.000 0.777 309 P CB 0.340 31.927 31.700 -0.188 0.000 0.814 310 H N -0.867 118.249 119.070 0.076 0.000 2.815 310 H HA -0.037 4.558 4.556 0.064 0.000 0.350 310 H C -0.719 174.665 175.328 0.093 0.000 1.080 310 H CA -0.768 55.328 56.048 0.079 0.000 1.433 310 H CB 0.233 30.045 29.762 0.083 0.000 1.432 310 H HN -0.282 7.455 8.280 -0.840 0.039 0.592 311 E N 1.415 121.732 120.200 0.195 0.000 2.259 311 E HA 0.122 4.655 4.350 0.144 -0.097 0.257 311 E C -2.230 174.454 176.600 0.141 0.000 0.998 311 E CA -1.369 55.118 56.400 0.144 0.000 0.866 311 E CB 2.450 32.213 29.700 0.106 0.000 1.220 311 E HN -0.041 8.433 8.360 0.190 0.000 0.415 312 I N -1.374 119.268 120.570 0.121 0.000 2.646 312 I HA 0.252 4.484 4.170 0.103 0.000 0.299 312 I C -0.130 176.033 176.117 0.077 0.000 1.036 312 I CA -1.137 60.226 61.300 0.104 0.000 1.074 312 I CB 3.466 41.536 38.000 0.116 0.000 1.258 312 I HN 0.162 8.339 8.210 0.113 0.101 0.430 313 G N 2.352 111.192 108.800 0.067 0.000 2.606 313 G HA2 0.264 4.255 3.960 0.051 0.000 0.262 313 G HA3 0.264 4.257 3.960 0.054 0.000 0.262 313 G C -1.246 173.680 174.900 0.042 0.000 1.394 313 G CA -1.598 43.535 45.100 0.054 0.000 1.044 313 G HN 0.048 8.567 8.290 0.072 -0.187 0.553 314 I N -2.123 118.470 120.570 0.038 0.000 2.581 314 I HA -0.273 4.163 4.170 0.000 -0.266 0.288 314 I C -0.032 176.120 176.117 0.059 0.000 1.047 314 I CA 0.534 61.849 61.300 0.025 0.000 1.374 314 I CB 0.679 38.691 38.000 0.020 0.000 1.423 314 I HN -0.030 8.205 8.210 0.041 0.000 0.549 315 K N -0.957 119.480 120.400 0.062 0.000 2.971 315 K HA -0.458 4.161 4.320 0.312 -0.111 0.265 315 K C -1.025 175.710 176.600 0.225 0.000 1.052 315 K CA 1.539 57.953 56.287 0.212 0.000 0.780 315 K CB -2.098 30.524 32.500 0.205 0.000 1.214 315 K HN 0.432 8.830 8.250 -0.012 -0.156 0.478 316 E N -2.331 117.946 120.200 0.129 0.000 4.127 316 E HA -0.103 4.347 4.350 0.167 0.000 0.334 316 E C -1.325 175.343 176.600 0.113 0.000 1.483 316 E CA 0.294 56.774 56.400 0.133 0.000 1.817 316 E CB 1.697 31.451 29.700 0.090 0.000 1.406 316 E HN -0.742 7.624 8.360 0.074 0.038 0.813 317 Y N -6.006 114.338 120.300 0.073 0.000 2.452 317 Y HA 0.208 5.065 4.550 0.099 -0.248 0.323 317 Y C -1.327 174.563 175.900 -0.017 0.000 1.244 317 Y CA -0.318 57.804 58.100 0.038 0.000 1.158 317 Y CB 3.068 41.503 38.460 -0.042 0.000 1.332 317 Y HN 0.052 8.433 8.280 0.168 0.000 0.456 318 K N 2.115 122.603 120.400 0.147 0.000 2.512 318 K HA 0.393 4.651 4.320 -0.102 0.000 0.263 318 K C -2.717 173.764 176.600 -0.198 0.000 0.966 318 K CA -1.201 55.017 56.287 -0.116 0.000 0.851 318 K CB 4.683 37.037 32.500 -0.244 0.000 1.395 318 K HN 0.244 8.619 8.250 0.210 0.000 0.440 319 E N 2.890 122.854 120.200 -0.394 0.000 2.283 319 E HA 0.262 4.715 4.350 -0.068 -0.144 0.258 319 E C -1.679 174.745 176.600 -0.293 0.000 0.893 319 E CA -0.656 55.619 56.400 -0.208 0.000 0.798 319 E CB 1.953 31.636 29.700 -0.029 0.000 1.242 319 E HN 0.114 8.199 8.360 -0.459 0.000 0.414 320 Y N 5.116 125.517 120.300 0.168 0.000 2.341 320 Y HA 0.181 4.794 4.550 0.105 0.000 0.337 320 Y C -1.253 174.731 175.900 0.140 0.000 1.014 320 Y CA -1.291 56.903 58.100 0.156 0.000 1.111 320 Y CB 2.208 40.768 38.460 0.166 0.000 1.194 320 Y HN 1.001 9.329 8.280 0.261 0.109 0.462 321 R N 5.345 125.912 120.500 0.111 0.000 2.494 321 R HA 0.499 4.757 4.340 -0.388 -0.150 0.305 321 R C -2.183 174.180 176.300 0.105 0.000 0.959 321 R CA -1.402 54.564 56.100 -0.224 0.000 0.864 321 R CB 2.871 32.792 30.300 -0.632 0.000 1.159 321 R HN 0.336 8.686 8.270 0.133 0.000 0.446 322 Y N 5.987 126.312 120.300 0.042 0.000 2.693 322 Y HA 0.286 4.949 4.550 0.190 0.000 0.331 322 Y C -2.443 173.646 175.900 0.315 0.000 1.092 322 Y CA -1.924 56.306 58.100 0.215 0.000 1.131 322 Y CB 4.052 42.721 38.460 0.348 0.000 1.318 322 Y HN 0.663 9.032 8.280 0.149 0.000 0.510 323 F N -1.074 118.512 119.950 -0.606 0.000 2.940 323 F HA 0.148 4.698 4.527 0.039 0.000 0.334 323 F C -3.052 172.484 175.800 -0.440 0.000 1.129 323 F CA -1.801 56.034 58.000 -0.276 0.000 0.893 323 F CB 0.753 39.685 39.000 -0.115 0.000 1.363 323 F HN -0.142 7.145 8.300 -1.689 0.000 0.452 324 P HA 0.109 4.366 4.420 -0.480 -0.125 0.275 324 P C -2.789 174.510 177.300 -0.002 0.000 1.266 324 P CA -0.314 62.283 63.100 -0.838 0.000 0.793 324 P CB 1.350 32.502 31.700 -0.914 0.000 1.074 325 Y N -4.188 116.129 120.300 0.028 0.000 2.221 325 Y HA -0.114 4.498 4.550 0.103 0.000 0.317 325 Y C -2.251 173.723 175.900 0.124 0.000 1.196 325 Y CA 0.500 58.679 58.100 0.132 0.000 1.493 325 Y CB 1.625 40.249 38.460 0.273 0.000 1.268 325 Y HN -0.218 8.085 8.280 0.218 0.108 0.402 326 A N 3.488 126.404 122.820 0.159 0.000 2.500 326 A HA 0.211 4.661 4.320 0.216 0.000 0.267 326 A C -0.557 177.093 177.584 0.110 0.000 1.290 326 A CA -0.858 51.270 52.037 0.152 0.000 0.928 326 A CB 0.032 19.082 19.000 0.084 0.000 1.066 326 A HN 0.274 8.427 8.150 0.005 0.000 0.516 327 L N -1.877 119.388 121.223 0.071 0.000 2.348 327 L HA -0.141 4.190 4.340 -0.016 0.000 0.200 327 L C -0.581 176.380 176.870 0.151 0.000 1.154 327 L CA 0.606 55.465 54.840 0.031 0.000 0.856 327 L CB 0.618 42.588 42.059 -0.149 0.000 1.297 327 L HN -0.694 7.458 8.230 -0.012 0.071 0.550 328 D N -1.046 119.429 120.400 0.123 0.000 2.358 328 D HA 0.035 4.820 4.640 0.113 -0.078 0.253 328 D C -0.541 175.803 176.300 0.074 0.000 1.288 328 D CA -1.019 53.040 54.000 0.099 0.000 0.950 328 D CB 0.524 41.360 40.800 0.060 0.000 1.197 328 D HN -0.152 8.272 8.370 0.089 0.000 0.550 329 L N 3.867 125.119 121.223 0.049 0.000 2.581 329 L HA -0.261 4.063 4.340 -0.027 0.000 0.299 329 L C 0.153 176.920 176.870 -0.171 0.000 1.261 329 L CA 2.054 56.809 54.840 -0.141 0.000 0.866 329 L CB 0.249 42.057 42.059 -0.417 0.000 1.113 329 L HN -0.099 8.364 8.230 0.081 -0.184 0.514 330 E N 1.457 121.535 120.200 -0.202 0.000 2.456 330 E HA 0.326 4.739 4.350 0.105 0.000 0.276 330 E C -1.487 175.234 176.600 0.201 0.000 0.981 330 E CA -2.656 53.760 56.400 0.027 0.000 0.814 330 E CB 2.944 32.675 29.700 0.051 0.000 1.382 330 E HN -0.125 8.087 8.360 -0.247 0.000 0.459 331 A N 0.701 123.697 122.820 0.294 0.000 2.444 331 A HA -0.054 4.693 4.320 0.529 -0.110 0.287 331 A C 0.297 178.005 177.584 0.208 0.000 1.195 331 A CA 0.803 53.031 52.037 0.318 0.000 0.858 331 A CB -1.713 17.399 19.000 0.186 0.000 1.117 331 A HN 0.506 8.787 8.150 0.219 0.000 0.521 332 G N 4.202 113.147 108.800 0.242 0.000 3.110 332 G HA2 -0.196 3.840 3.960 0.127 0.000 0.205 332 G HA3 -0.196 3.826 3.960 0.102 0.000 0.205 332 G C -0.203 174.785 174.900 0.146 0.000 1.019 332 G CA 0.015 45.204 45.100 0.147 0.000 0.826 332 G HN 0.313 8.728 8.290 0.371 0.098 0.481 333 S N 6.001 121.808 115.700 0.178 0.000 3.452 333 S HA -0.380 4.203 4.470 0.014 -0.105 0.410 333 S C 0.095 174.821 174.600 0.210 0.000 1.076 333 S CA 1.315 59.610 58.200 0.158 0.000 1.538 333 S CB -1.275 62.083 63.200 0.263 0.000 1.006 333 S HN -0.376 8.053 8.310 0.198 0.000 0.576 334 T N 7.801 122.409 114.554 0.090 0.000 2.909 334 T HA 0.433 5.099 4.350 0.145 -0.229 0.289 334 T C -0.844 173.928 174.700 0.119 0.000 1.005 334 T CA 0.476 62.637 62.100 0.101 0.000 1.084 334 T CB 1.430 70.325 68.868 0.044 0.000 0.975 334 T HN -0.427 7.816 8.240 0.005 0.000 0.509 335 I N 1.946 122.606 120.570 0.149 0.000 3.002 335 I HA 0.238 4.639 4.170 0.139 -0.147 0.310 335 I C -1.674 174.493 176.117 0.082 0.000 1.087 335 I CA -1.768 59.622 61.300 0.150 0.000 1.017 335 I CB 4.916 43.047 38.000 0.219 0.000 1.226 335 I HN 0.501 8.701 8.210 0.139 0.093 0.443 336 E N 0.869 121.096 120.200 0.045 0.000 2.321 336 E HA 0.639 5.283 4.350 0.061 -0.258 0.281 336 E C -1.098 175.505 176.600 0.004 0.000 0.910 336 E CA -1.297 55.120 56.400 0.029 0.000 0.770 336 E CB 3.497 33.199 29.700 0.003 0.000 1.225 336 E HN 0.082 8.458 8.360 0.026 0.000 0.417 337 I N 4.401 124.992 120.570 0.036 0.000 2.337 337 I HA 0.496 4.849 4.170 -0.032 -0.202 0.285 337 I C -0.694 175.420 176.117 -0.004 0.000 1.041 337 I CA -3.018 58.294 61.300 0.019 0.000 1.199 337 I CB -0.700 37.360 38.000 0.100 0.000 1.370 337 I HN 0.808 9.063 8.210 0.074 0.000 0.470 338 E N 8.956 129.140 120.200 -0.027 0.000 2.001 338 E HA 0.137 4.604 4.350 -0.026 -0.132 0.279 338 E C -0.464 176.135 176.600 -0.002 0.000 1.045 338 E CA -1.279 55.109 56.400 -0.020 0.000 0.833 338 E CB 0.353 30.040 29.700 -0.022 0.000 1.077 338 E HN 0.375 8.708 8.360 -0.045 0.000 0.397 339 N N 5.043 123.748 118.700 0.009 0.000 2.202 339 N HA -0.287 4.474 4.740 0.036 0.000 0.228 339 N C 1.263 176.830 175.510 0.094 0.000 1.340 339 N CA 0.731 53.810 53.050 0.048 0.000 0.865 339 N CB 0.304 38.813 38.487 0.036 0.000 1.062 339 N HN 0.109 8.477 8.380 -0.021 0.000 0.452 340 Q N -1.459 118.422 119.800 0.136 0.000 2.234 340 Q HA -0.356 4.167 4.340 0.046 -0.156 0.206 340 Q C 0.456 176.519 176.000 0.105 0.000 0.980 340 Q CA 2.094 57.956 55.803 0.098 0.000 0.869 340 Q CB -0.506 28.277 28.738 0.075 0.000 0.912 340 Q HN 0.489 8.849 8.270 0.149 0.000 0.436 341 Y N -1.836 118.448 120.300 -0.027 0.000 2.165 341 Y HA -0.297 4.239 4.550 -0.025 0.000 0.286 341 Y C 0.456 176.338 175.900 -0.030 0.000 1.155 341 Y CA 1.143 59.226 58.100 -0.029 0.000 1.164 341 Y CB 0.058 38.498 38.460 -0.034 0.000 0.978 341 Y HN -0.577 8.017 8.280 0.560 0.022 0.513 342 G N -3.966 104.916 108.800 0.138 0.000 2.192 342 G HA2 -0.264 3.714 3.960 0.030 0.000 0.193 342 G HA3 -0.264 3.719 3.960 0.039 0.000 0.193 342 G C -1.962 172.961 174.900 0.038 0.000 0.999 342 G CA -0.497 44.636 45.100 0.055 0.000 0.659 342 G HN -0.562 7.733 8.290 0.152 0.087 0.503 343 E N -1.852 118.378 120.200 0.049 0.000 2.145 343 E HA 0.169 4.516 4.350 -0.005 0.000 0.270 343 E C -0.979 175.594 176.600 -0.045 0.000 0.906 343 E CA -2.325 54.074 56.400 -0.002 0.000 0.761 343 E CB 1.218 30.915 29.700 -0.006 0.000 1.116 343 E HN -0.461 7.956 8.360 0.096 0.000 0.408 344 V N 5.829 125.716 119.914 -0.046 0.000 2.843 344 V HA -0.333 3.935 4.120 -0.045 -0.174 0.305 344 V C -0.025 175.998 176.094 -0.118 0.000 1.120 344 V CA 1.154 63.419 62.300 -0.057 0.000 1.254 344 V CB 0.701 32.503 31.823 -0.035 0.000 0.901 344 V HN 0.465 8.635 8.190 -0.034 0.000 0.503 345 I N 1.193 121.666 120.570 -0.161 0.000 3.883 345 I HA 0.196 4.155 4.170 -0.351 0.000 0.305 345 I C -1.452 174.339 176.117 -0.543 0.000 1.247 345 I CA 0.082 61.154 61.300 -0.381 0.000 1.350 345 I CB 2.009 39.744 38.000 -0.443 0.000 1.194 345 I HN 0.520 8.574 8.210 -0.091 0.101 0.441 346 F N -2.114 117.815 119.950 -0.035 0.000 2.565 346 F HA 0.508 5.088 4.527 -0.025 -0.068 0.313 346 F C -1.985 173.808 175.800 -0.012 0.000 1.091 346 F CA -1.429 56.557 58.000 -0.024 0.000 0.915 346 F CB 3.753 42.738 39.000 -0.024 0.000 1.208 346 F HN -0.892 7.434 8.300 0.043 0.000 0.453 347 L N -2.293 119.057 121.223 0.211 0.000 2.424 347 L HA 1.044 5.627 4.340 0.122 -0.171 0.258 347 L C -1.820 175.121 176.870 0.118 0.000 0.995 347 L CA -1.778 53.137 54.840 0.126 0.000 0.821 347 L CB 4.507 46.611 42.059 0.074 0.000 1.383 347 L HN 0.859 9.132 8.230 0.245 0.104 0.410 348 G N -2.173 106.693 108.800 0.110 0.000 2.703 348 G HA2 0.168 4.181 3.960 0.088 0.000 0.294 348 G HA3 0.168 4.346 3.960 0.100 -0.158 0.294 348 G C -2.582 172.398 174.900 0.134 0.000 1.451 348 G CA 0.117 45.281 45.100 0.106 0.000 0.869 348 G HN -0.320 8.040 8.290 0.116 0.000 0.516 349 K N 0.892 121.368 120.400 0.127 0.000 2.168 349 K HA 0.355 4.907 4.320 0.192 -0.116 0.239 349 K C -2.029 174.700 176.600 0.215 0.000 0.999 349 K CA -1.860 54.527 56.287 0.167 0.000 0.900 349 K CB 2.415 34.990 32.500 0.125 0.000 1.111 349 K HN -0.009 8.301 8.250 0.099 0.000 0.452 350 Y N 0.986 121.358 120.300 0.120 0.000 2.496 350 Y HA 0.072 4.686 4.550 0.106 0.000 0.331 350 Y C -1.977 173.977 175.900 0.089 0.000 1.140 350 Y CA -0.599 57.572 58.100 0.119 0.000 1.166 350 Y CB 3.128 41.690 38.460 0.170 0.000 1.249 350 Y HN -0.041 8.375 8.280 0.383 0.094 0.479 351 G N 1.268 109.664 108.800 -0.673 0.000 3.111 351 G HA2 0.025 3.977 3.960 -0.012 0.000 0.158 351 G HA3 0.025 3.871 3.960 -0.190 0.000 0.158 351 G C -1.147 173.380 174.900 -0.621 0.000 1.161 351 G CA 0.581 45.454 45.100 -0.378 0.000 1.025 351 G HN -0.528 7.032 8.290 -1.218 0.000 0.619 352 S N 0.465 116.003 115.700 -0.269 0.000 2.353 352 S HA -0.145 4.268 4.470 -0.095 0.000 0.222 352 S C 0.667 175.122 174.600 -0.240 0.000 1.035 352 S CA 2.008 60.105 58.200 -0.173 0.000 1.025 352 S CB 0.102 63.253 63.200 -0.081 0.000 0.902 352 S HN 0.179 8.389 8.310 -0.167 0.000 0.440 353 S N 0.021 115.572 115.700 -0.249 0.000 2.601 353 S HA 0.388 4.785 4.470 -0.121 0.000 0.271 353 S C -1.338 173.090 174.600 -0.286 0.000 1.305 353 S CA -1.723 56.365 58.200 -0.186 0.000 1.022 353 S CB 0.970 64.109 63.200 -0.101 0.000 0.940 353 S HN -0.235 7.943 8.310 -0.220 0.000 0.525 354 P HA -0.025 4.424 4.420 0.049 0.000 0.220 354 P C -0.491 176.835 177.300 0.044 0.000 1.152 354 P CA 1.538 64.646 63.100 0.012 0.000 0.812 354 P CB 0.549 32.290 31.700 0.068 0.000 0.792 355 M N 0.290 119.905 119.600 0.024 0.000 2.157 355 M HA 0.129 4.831 4.480 0.096 -0.164 0.354 355 M C -1.634 174.682 176.300 0.027 0.000 1.170 355 M CA -0.179 55.159 55.300 0.063 0.000 1.060 355 M CB 1.384 34.041 32.600 0.096 0.000 1.615 355 M HN -0.683 7.609 8.290 0.003 0.000 0.460 356 I N 3.511 124.107 120.570 0.044 0.000 2.686 356 I HA 0.261 4.434 4.170 0.006 0.000 0.295 356 I C -1.232 174.899 176.117 0.023 0.000 1.114 356 I CA -2.501 58.813 61.300 0.023 0.000 1.038 356 I CB 3.484 41.497 38.000 0.021 0.000 1.238 356 I HN -0.114 8.140 8.210 0.074 0.000 0.420 357 N N 3.680 122.381 118.700 0.000 0.000 2.239 357 N HA -0.220 4.557 4.740 -0.061 -0.073 0.225 357 N C -0.815 174.693 175.510 -0.003 0.000 1.283 357 N CA 1.010 54.044 53.050 -0.026 0.000 0.868 357 N CB 0.579 39.052 38.487 -0.023 0.000 1.098 357 N HN 0.152 8.532 8.380 -0.001 0.000 0.436 358 L N -0.782 120.422 121.223 -0.031 0.000 3.468 358 L HA 0.174 4.592 4.340 0.068 -0.038 0.181 358 L C -0.585 176.361 176.870 0.128 0.000 1.344 358 L CA -0.020 54.843 54.840 0.038 0.000 1.236 358 L CB 1.813 43.862 42.059 -0.017 0.000 1.635 358 L HN 0.018 8.192 8.230 -0.094 0.000 0.759 359 R N -7.831 112.830 120.500 0.267 0.000 1.324 359 R HA -0.175 4.506 4.340 0.570 0.000 0.434 359 R C -2.769 173.733 176.300 0.337 0.000 1.325 359 R CA -0.052 56.280 56.100 0.387 0.000 1.172 359 R CB -1.932 28.459 30.300 0.153 0.000 3.276 359 R HN -0.041 8.323 8.270 0.157 0.000 0.517 360 P HA 0.500 5.006 4.420 -0.124 -0.160 0.279 360 P C -1.015 176.270 177.300 -0.024 0.000 1.239 360 P CA -1.839 61.209 63.100 -0.087 0.000 0.789 360 P CB 0.090 31.652 31.700 -0.229 0.000 0.933 361 P HA 0.007 4.428 4.420 0.001 0.000 0.241 361 P C -0.848 176.435 177.300 -0.029 0.000 1.191 361 P CA 0.270 63.360 63.100 -0.017 0.000 0.771 361 P CB 0.572 32.263 31.700 -0.015 0.000 0.929 362 S N -1.056 114.614 115.700 -0.051 0.000 2.532 362 S HA 0.145 4.595 4.470 -0.035 0.000 0.299 362 S C -0.745 173.825 174.600 -0.051 0.000 1.105 362 S CA -0.911 57.259 58.200 -0.049 0.000 1.018 362 S CB 1.329 64.492 63.200 -0.061 0.000 1.021 362 S HN -0.377 7.821 8.310 -0.074 0.067 0.483 363 R N 6.180 126.659 120.500 -0.035 0.000 2.698 363 R HA -0.079 4.245 4.340 -0.026 0.000 0.266 363 R C 0.125 176.400 176.300 -0.041 0.000 1.026 363 R CA 0.911 56.992 56.100 -0.030 0.000 1.102 363 R CB 0.224 30.512 30.300 -0.021 0.000 0.978 363 R HN 0.379 8.632 8.270 -0.028 0.000 0.436 364 L N 3.222 124.422 121.223 -0.038 0.000 2.276 364 L HA -0.027 4.280 4.340 -0.056 0.000 0.194 364 L C -0.285 176.566 176.870 -0.032 0.000 1.099 364 L CA 0.562 55.376 54.840 -0.044 0.000 0.800 364 L CB 0.499 42.530 42.059 -0.048 0.000 0.994 364 L HN 0.287 8.499 8.230 -0.029 0.000 0.475 365 S N -2.237 113.450 115.700 -0.023 0.000 2.550 365 S HA 0.200 4.659 4.470 -0.018 0.000 0.270 365 S C -1.996 172.597 174.600 -0.012 0.000 1.145 365 S CA -0.185 58.005 58.200 -0.017 0.000 0.852 365 S CB 2.152 65.343 63.200 -0.016 0.000 1.119 365 S HN -0.222 8.076 8.310 -0.020 0.000 0.465 366 A N 1.967 124.781 122.820 -0.010 0.000 2.530 366 A HA 0.220 4.536 4.320 -0.007 0.000 0.297 366 A C -1.163 176.417 177.584 -0.007 0.000 1.059 366 A CA 0.184 52.217 52.037 -0.008 0.000 0.782 366 A CB 1.168 20.163 19.000 -0.007 0.000 1.301 366 A HN 0.195 8.338 8.150 -0.011 0.000 0.394 367 E N 0.000 120.197 120.200 -0.005 0.000 2.725 367 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 367 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 367 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 367 E HN 0.000 8.357 8.360 -0.005 0.000 0.440