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 1ynx_12_A DATA FIRST_RESID 181 DATA SEQUENCE TRPIFAIEQL SPYQNVWTIK ARVSYKGEIK TWHNQRGDGK LFNVNFLDTS DATA SEQUENCE GEIRATAFND FATKFNEILQ EGKVYYVSKA KLQPAKPQFT NLTHPYELNL DATA SEQUENCE DRDTVIEECF DESN 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 181 T HA 0.000 4.337 4.350 -0.022 0.000 0.228 181 T C 0.000 174.749 174.700 0.081 0.000 1.109 181 T CA 0.000 62.106 62.100 0.010 0.000 1.349 181 T CB 0.000 68.868 68.868 0.001 0.000 0.612 182 R N 3.177 123.774 120.500 0.162 0.000 2.679 182 R HA 0.136 4.602 4.340 0.209 0.000 0.268 182 R C -1.252 175.105 176.300 0.094 0.000 1.044 182 R CA -0.402 55.836 56.100 0.231 0.000 1.105 182 R CB 0.345 30.903 30.300 0.431 0.000 0.989 182 R HN -0.565 7.809 8.270 0.174 0.000 0.447 183 P HA -0.022 4.310 4.420 -0.147 0.000 0.282 183 P C -0.534 176.454 177.300 -0.520 0.000 1.286 183 P CA -0.631 62.273 63.100 -0.326 0.000 0.777 183 P CB 0.577 32.014 31.700 -0.438 0.000 1.184 184 I N -1.302 119.021 120.570 -0.410 0.000 2.587 184 I HA -0.099 4.266 4.170 -0.147 -0.283 0.284 184 I C 0.329 176.171 176.117 -0.458 0.000 1.134 184 I CA 1.086 62.211 61.300 -0.292 0.000 1.410 184 I CB -0.195 37.713 38.000 -0.153 0.000 1.392 184 I HN 0.015 8.038 8.210 -0.311 0.000 0.545 185 F N 8.306 128.242 119.950 -0.024 0.000 2.598 185 F HA 0.211 4.726 4.527 -0.020 0.000 0.327 185 F C -0.671 175.087 175.800 -0.069 0.000 1.057 185 F CA -1.821 56.156 58.000 -0.038 0.000 0.957 185 F CB 2.540 41.517 39.000 -0.038 0.000 1.278 185 F HN -0.200 8.099 8.300 -0.003 0.000 0.484 186 A N 0.099 123.033 122.820 0.191 0.000 2.547 186 A HA -0.046 4.297 4.320 0.038 0.000 0.233 186 A C 1.357 178.941 177.584 -0.001 0.000 1.067 186 A CA 0.219 52.289 52.037 0.056 0.000 0.763 186 A CB 1.093 20.115 19.000 0.036 0.000 1.007 186 A HN 0.174 8.483 8.150 0.266 0.000 0.506 187 I N -0.078 120.475 120.570 -0.028 0.000 2.194 187 I HA -0.493 3.605 4.170 -0.121 0.000 0.246 187 I C 2.275 178.404 176.117 0.021 0.000 1.093 187 I CA 3.386 64.663 61.300 -0.038 0.000 1.355 187 I CB 0.043 38.053 38.000 0.017 0.000 1.046 187 I HN 0.438 8.640 8.210 -0.015 0.000 0.413 188 E N -2.340 117.799 120.200 -0.102 0.000 2.204 188 E HA -0.322 3.716 4.350 -0.520 0.000 0.194 188 E C 2.215 178.779 176.600 -0.060 0.000 0.989 188 E CA 2.536 58.742 56.400 -0.323 0.000 0.824 188 E CB -0.616 28.759 29.700 -0.540 0.000 0.756 188 E HN -0.056 8.230 8.360 -0.114 0.007 0.477 189 Q N -3.059 116.712 119.800 -0.049 0.000 2.291 189 Q HA -0.217 4.076 4.340 -0.078 0.000 0.206 189 Q C 0.710 176.678 176.000 -0.053 0.000 0.976 189 Q CA 0.438 56.201 55.803 -0.067 0.000 0.875 189 Q CB -0.081 28.604 28.738 -0.088 0.000 0.927 189 Q HN -0.517 7.584 8.270 -0.050 0.140 0.450 190 L N -1.774 119.392 121.223 -0.096 0.000 2.517 190 L HA -0.296 3.845 4.340 -0.332 0.000 0.294 190 L C -0.302 176.546 176.870 -0.035 0.000 1.264 190 L CA 1.300 55.966 54.840 -0.290 0.000 0.839 190 L CB 0.460 42.004 42.059 -0.858 0.000 1.098 190 L HN -0.778 7.258 8.230 -0.086 0.142 0.525 191 S N -1.490 114.196 115.700 -0.023 0.000 2.549 191 S HA 0.454 5.041 4.470 0.195 0.000 0.280 191 S C -2.053 172.645 174.600 0.165 0.000 1.109 191 S CA -3.403 54.879 58.200 0.137 0.000 0.905 191 S CB 2.111 65.402 63.200 0.152 0.000 1.081 191 S HN 0.155 8.404 8.310 -0.103 0.000 0.477 192 P HA 0.086 4.870 4.420 0.168 -0.264 0.217 192 P C 0.424 177.835 177.300 0.184 0.000 1.154 192 P CA 1.160 64.373 63.100 0.188 0.000 0.841 192 P CB 0.661 32.471 31.700 0.183 0.000 0.788 193 Y N -0.984 119.368 120.300 0.086 0.000 2.242 193 Y HA -0.299 4.281 4.550 0.051 0.000 0.291 193 Y C -0.049 175.898 175.900 0.077 0.000 1.137 193 Y CA 1.294 59.433 58.100 0.065 0.000 1.181 193 Y CB -0.292 38.198 38.460 0.051 0.000 0.989 193 Y HN -0.328 8.149 8.280 0.328 0.000 0.527 194 Q N -0.517 119.419 119.800 0.226 0.000 2.324 194 Q HA -0.060 4.335 4.340 0.092 0.000 0.257 194 Q C -0.066 176.031 176.000 0.162 0.000 1.080 194 Q CA -0.281 55.631 55.803 0.182 0.000 0.907 194 Q CB -0.338 28.583 28.738 0.305 0.000 1.274 194 Q HN -0.003 8.450 8.270 0.306 0.000 0.434 195 N N 4.733 123.400 118.700 -0.055 0.000 2.336 195 N HA -0.115 4.692 4.740 -0.005 -0.070 0.189 195 N C -1.514 173.689 175.510 -0.511 0.000 1.113 195 N CA -0.354 52.601 53.050 -0.158 0.000 0.858 195 N CB 0.563 38.927 38.487 -0.206 0.000 0.970 195 N HN 0.114 8.412 8.380 -0.136 0.000 0.471 196 V N -7.195 112.404 119.914 -0.524 0.000 2.638 196 V HA 0.389 3.845 4.120 -1.106 0.000 0.306 196 V C -1.624 174.138 176.094 -0.553 0.000 1.052 196 V CA -1.120 60.728 62.300 -0.753 0.000 0.885 196 V CB 2.665 34.285 31.823 -0.339 0.000 0.999 196 V HN -0.740 7.263 8.190 -0.210 0.062 0.424 197 W N 0.371 121.656 121.300 -0.025 0.000 2.698 197 W HA 0.258 5.155 4.660 0.033 -0.218 0.445 197 W C -2.410 174.095 176.519 -0.024 0.000 1.013 197 W CA -0.989 56.359 57.345 0.004 0.000 1.202 197 W CB 0.664 30.139 29.460 0.024 0.000 1.453 197 W HN -0.098 7.527 8.180 -1.066 -0.085 0.610 198 T N 1.096 115.942 114.554 0.487 0.000 2.881 198 T HA 0.692 5.375 4.350 0.312 -0.146 0.290 198 T C -1.685 173.126 174.700 0.185 0.000 1.000 198 T CA -0.251 62.040 62.100 0.318 0.000 0.978 198 T CB 2.565 71.562 68.868 0.216 0.000 0.997 198 T HN 0.127 8.622 8.240 0.425 0.000 0.443 199 I N 2.656 123.282 120.570 0.093 0.000 2.619 199 I HA 0.523 4.645 4.170 -0.080 0.000 0.292 199 I C -3.048 172.979 176.117 -0.151 0.000 1.100 199 I CA -1.862 59.389 61.300 -0.082 0.000 1.043 199 I CB 3.657 41.527 38.000 -0.217 0.000 1.239 199 I HN 0.998 9.255 8.210 0.077 0.000 0.420 200 K N 8.171 128.475 120.400 -0.160 0.000 2.426 200 K HA 0.930 5.172 4.320 -0.399 -0.161 0.251 200 K C -1.943 174.500 176.600 -0.263 0.000 0.941 200 K CA -1.493 54.651 56.287 -0.238 0.000 0.808 200 K CB 3.277 35.737 32.500 -0.066 0.000 1.265 200 K HN 0.156 8.333 8.250 -0.121 0.000 0.432 201 A N 2.677 125.268 122.820 -0.381 0.000 2.415 201 A HA 0.168 4.469 4.320 -0.031 0.000 0.294 201 A C -3.460 174.165 177.584 0.068 0.000 1.019 201 A CA 0.019 51.985 52.037 -0.118 0.000 0.603 201 A CB 2.197 21.165 19.000 -0.055 0.000 1.382 201 A HN 0.346 8.114 8.150 -0.636 0.000 0.483 202 R N -0.983 119.684 120.500 0.278 0.000 2.782 202 R HA 1.011 5.849 4.340 0.553 -0.166 0.258 202 R C -1.412 175.258 176.300 0.616 0.000 1.055 202 R CA -2.334 54.029 56.100 0.439 0.000 1.065 202 R CB 3.853 34.295 30.300 0.237 0.000 1.172 202 R HN 0.094 8.493 8.270 0.215 0.000 0.510 203 V N 0.028 120.252 119.914 0.517 0.000 2.546 203 V HA 0.062 4.393 4.120 0.155 -0.119 0.284 203 V C -1.436 174.696 176.094 0.063 0.000 1.050 203 V CA 0.108 62.546 62.300 0.231 0.000 0.981 203 V CB 1.610 33.483 31.823 0.083 0.000 0.990 203 V HN -0.429 8.005 8.190 0.408 0.000 0.474 204 S N 7.668 123.349 115.700 -0.032 0.000 2.691 204 S HA 0.124 4.627 4.470 0.054 0.000 0.241 204 S C -0.713 173.918 174.600 0.052 0.000 1.077 204 S CA 0.022 58.243 58.200 0.035 0.000 0.900 204 S CB 2.012 65.253 63.200 0.068 0.000 0.805 204 S HN 0.849 8.928 8.310 -0.177 0.125 0.529 205 Y N 2.654 122.859 120.300 -0.158 0.000 2.421 205 Y HA 0.102 4.593 4.550 -0.097 0.000 0.339 205 Y C -2.518 173.264 175.900 -0.196 0.000 0.996 205 Y CA -0.536 57.482 58.100 -0.136 0.000 1.046 205 Y CB 3.186 41.587 38.460 -0.099 0.000 1.226 205 Y HN -0.659 7.598 8.280 -0.038 0.000 0.445 206 K N 6.097 126.075 120.400 -0.702 0.000 2.183 206 K HA 0.104 4.226 4.320 -0.331 0.000 0.274 206 K C -0.941 175.361 176.600 -0.496 0.000 1.009 206 K CA -0.314 55.700 56.287 -0.456 0.000 0.888 206 K CB 1.211 33.533 32.500 -0.296 0.000 1.078 206 K HN 0.337 8.057 8.250 -0.884 0.000 0.459 207 G N 4.582 113.240 108.800 -0.237 0.000 2.908 207 G HA2 0.341 4.306 3.960 0.009 0.000 0.188 207 G HA3 0.341 4.511 3.960 -0.092 -0.265 0.188 207 G C -1.134 173.718 174.900 -0.081 0.000 1.903 207 G CA -0.169 44.870 45.100 -0.102 0.000 0.883 207 G HN 0.167 8.306 8.290 -0.252 0.000 0.515 208 E N -2.524 117.639 120.200 -0.062 0.000 2.094 208 E HA 0.091 4.517 4.350 0.126 0.000 0.237 208 E C -2.257 174.428 176.600 0.142 0.000 1.460 208 E CA -0.887 55.553 56.400 0.066 0.000 0.965 208 E CB 1.846 31.564 29.700 0.030 0.000 1.641 208 E HN 0.174 8.801 8.360 -0.159 -0.362 0.532 209 I N -1.381 119.272 120.570 0.138 0.000 2.466 209 I HA 0.520 4.964 4.170 0.169 -0.173 0.279 209 I C -0.614 175.502 176.117 -0.002 0.000 1.033 209 I CA -0.960 60.415 61.300 0.125 0.000 1.123 209 I CB 1.581 39.671 38.000 0.149 0.000 1.237 209 I HN 0.252 8.520 8.210 0.097 0.000 0.460 210 K N 7.887 128.235 120.400 -0.086 0.000 2.350 210 K HA 0.597 4.870 4.320 -0.079 0.000 0.241 210 K C -1.446 174.965 176.600 -0.315 0.000 0.994 210 K CA -3.045 53.165 56.287 -0.129 0.000 0.839 210 K CB 3.741 36.211 32.500 -0.052 0.000 1.244 210 K HN 0.581 8.761 8.250 -0.117 0.000 0.443 211 T N -1.862 112.511 114.554 -0.302 0.000 2.849 211 T HA 0.333 4.513 4.350 -0.511 -0.137 0.284 211 T C -0.010 174.286 174.700 -0.672 0.000 1.004 211 T CA -0.634 61.212 62.100 -0.423 0.000 1.021 211 T CB 1.119 69.882 68.868 -0.176 0.000 1.013 211 T HN -0.062 8.069 8.240 -0.183 0.000 0.527 212 W N 0.071 121.151 121.300 -0.366 0.000 2.148 212 W HA -0.138 4.257 4.660 -0.441 0.000 0.347 212 W C 0.378 176.584 176.519 -0.520 0.000 1.288 212 W CA 0.200 57.289 57.345 -0.427 0.000 1.252 212 W CB -0.057 29.257 29.460 -0.244 0.000 1.156 212 W HN -0.171 7.772 8.180 -0.394 0.000 0.580 213 H N 0.070 119.278 119.070 0.230 0.000 2.503 213 H HA 0.081 4.702 4.556 0.108 0.000 0.296 213 H C -0.944 174.456 175.328 0.120 0.000 1.097 213 H CA -0.505 55.624 56.048 0.135 0.000 1.055 213 H CB -0.942 28.882 29.762 0.104 0.000 1.580 213 H HN 0.217 8.582 8.280 0.141 0.000 0.546 214 N N 1.151 119.957 118.700 0.177 0.000 2.430 214 N HA 0.169 4.974 4.740 0.110 0.000 0.292 214 N C -0.614 174.937 175.510 0.069 0.000 1.051 214 N CA -0.627 52.486 53.050 0.104 0.000 0.917 214 N CB 0.534 39.050 38.487 0.050 0.000 1.164 214 N HN -0.723 7.690 8.380 0.179 0.075 0.484 215 Q N 1.744 121.577 119.800 0.056 0.000 2.135 215 Q HA -0.228 4.141 4.340 0.048 0.000 0.204 215 Q C 1.145 177.159 176.000 0.023 0.000 0.981 215 Q CA 2.425 58.253 55.803 0.041 0.000 0.856 215 Q CB 0.228 28.987 28.738 0.034 0.000 0.902 215 Q HN 0.373 8.677 8.270 0.057 0.000 0.425 216 R N -4.076 116.429 120.500 0.009 0.000 2.334 216 R HA 0.082 4.420 4.340 -0.003 0.000 0.212 216 R C -0.468 175.811 176.300 -0.036 0.000 0.897 216 R CA -0.204 55.890 56.100 -0.010 0.000 1.056 216 R CB 1.006 31.298 30.300 -0.014 0.000 1.046 216 R HN -0.275 7.991 8.270 0.011 0.011 0.513 217 G N 0.597 109.372 108.800 -0.043 0.000 2.468 217 G HA2 0.131 3.991 3.960 -0.167 0.000 0.320 217 G HA3 0.131 3.982 3.960 -0.181 0.000 0.320 217 G C -2.342 172.528 174.900 -0.050 0.000 1.137 217 G CA -0.744 44.280 45.100 -0.126 0.000 0.984 217 G HN -0.304 7.801 8.290 -0.011 0.179 0.462 218 D N 4.563 124.940 120.400 -0.039 0.000 2.414 218 D HA 0.251 4.987 4.640 0.160 0.000 0.241 218 D C -0.297 176.123 176.300 0.200 0.000 1.008 218 D CA -1.321 52.738 54.000 0.097 0.000 1.001 218 D CB 3.477 44.310 40.800 0.055 0.000 1.277 218 D HN -0.432 7.889 8.370 -0.082 0.000 0.538 219 G N -1.892 107.096 108.800 0.312 0.000 2.334 219 G HA2 -0.191 3.877 3.960 0.180 0.000 0.315 219 G HA3 -0.191 3.999 3.960 0.384 0.000 0.315 219 G C -2.730 172.298 174.900 0.214 0.000 1.284 219 G CA -0.618 44.677 45.100 0.326 0.000 0.985 219 G HN -0.267 8.151 8.290 0.214 0.000 0.504 220 K N -0.682 119.789 120.400 0.119 0.000 2.123 220 K HA 0.778 4.944 4.320 -0.257 0.000 0.259 220 K C -2.437 173.928 176.600 -0.393 0.000 0.960 220 K CA -1.316 54.881 56.287 -0.150 0.000 0.872 220 K CB 2.109 34.600 32.500 -0.016 0.000 1.079 220 K HN -0.052 8.331 8.250 0.222 0.000 0.440 221 L N 2.700 123.525 121.223 -0.664 0.000 2.431 221 L HA 0.347 4.378 4.340 -0.515 0.000 0.266 221 L C -2.729 174.008 176.870 -0.222 0.000 0.978 221 L CA -1.040 53.333 54.840 -0.779 0.000 0.822 221 L CB 3.997 44.944 42.059 -1.852 0.000 1.310 221 L HN 0.552 8.339 8.230 -0.532 0.123 0.409 222 F N 5.806 125.664 119.950 -0.154 0.000 2.577 222 F HA 1.113 5.817 4.527 -0.051 -0.208 0.318 222 F C -2.592 173.237 175.800 0.048 0.000 1.065 222 F CA -2.720 55.268 58.000 -0.020 0.000 0.929 222 F CB 4.360 43.404 39.000 0.074 0.000 1.237 222 F HN 0.867 9.282 8.300 0.192 0.000 0.468 223 N N 1.630 119.589 118.700 -1.235 0.000 2.396 223 N HA 0.451 4.909 4.740 -0.670 -0.120 0.275 223 N C -2.085 172.887 175.510 -0.898 0.000 1.218 223 N CA -1.001 51.524 53.050 -0.874 0.000 0.812 223 N CB 3.847 42.153 38.487 -0.303 0.000 1.592 223 N HN 0.135 7.872 8.380 -1.073 0.000 0.480 224 V N -6.081 113.584 119.914 -0.416 0.000 3.049 224 V HA 0.326 4.335 4.120 -0.321 -0.081 0.309 224 V C -2.491 173.403 176.094 -0.332 0.000 1.148 224 V CA -2.259 59.857 62.300 -0.307 0.000 0.990 224 V CB 3.187 34.976 31.823 -0.056 0.000 1.039 224 V HN 0.826 8.907 8.190 -0.181 0.000 0.430 225 N N 0.740 119.141 118.700 -0.498 0.000 2.400 225 N HA 0.325 5.035 4.740 -0.049 0.000 0.288 225 N C -1.584 173.544 175.510 -0.638 0.000 1.024 225 N CA -0.785 52.082 53.050 -0.305 0.000 0.894 225 N CB 3.332 41.815 38.487 -0.006 0.000 1.173 225 N HN 0.756 8.765 8.380 -0.446 0.104 0.487 226 F N 1.747 121.801 119.950 0.174 0.000 2.611 226 F HA 0.666 5.479 4.527 0.201 -0.166 0.324 226 F C -1.735 174.146 175.800 0.136 0.000 1.061 226 F CA -1.372 56.746 58.000 0.196 0.000 0.954 226 F CB 4.589 43.765 39.000 0.293 0.000 1.301 226 F HN 1.112 9.500 8.300 0.340 0.116 0.482 227 L N -0.941 120.467 121.223 0.309 0.000 2.342 227 L HA 0.367 4.799 4.340 0.154 0.000 0.271 227 L C -2.342 174.614 176.870 0.144 0.000 1.008 227 L CA -0.827 54.120 54.840 0.179 0.000 0.818 227 L CB 4.025 46.164 42.059 0.133 0.000 1.296 227 L HN 0.972 9.305 8.230 0.366 0.117 0.427 228 D N 1.879 122.335 120.400 0.094 0.000 2.596 228 D HA 0.342 5.011 4.640 0.048 0.000 0.234 228 D C 0.461 176.785 176.300 0.041 0.000 1.181 228 D CA -1.496 52.536 54.000 0.053 0.000 0.856 228 D CB 3.554 44.372 40.800 0.031 0.000 1.498 228 D HN 0.257 8.681 8.370 0.089 0.000 0.446 229 T N 3.239 117.810 114.554 0.028 0.000 2.720 229 T HA -0.280 4.088 4.350 0.029 0.000 0.268 229 T C 1.329 176.044 174.700 0.025 0.000 1.037 229 T CA 3.704 65.820 62.100 0.026 0.000 1.144 229 T CB 0.093 68.973 68.868 0.019 0.000 0.864 229 T HN 0.412 8.665 8.240 0.021 0.000 0.444 230 S N -1.109 114.604 115.700 0.021 0.000 2.370 230 S HA -0.185 4.298 4.470 0.021 0.000 0.226 230 S C -0.072 174.541 174.600 0.022 0.000 1.033 230 S CA 1.814 60.025 58.200 0.019 0.000 1.011 230 S CB 0.210 63.417 63.200 0.012 0.000 0.852 230 S HN -0.097 8.217 8.310 0.017 0.007 0.457 231 G N -1.218 107.600 108.800 0.030 0.000 2.586 231 G HA2 0.015 3.998 3.960 0.038 0.000 0.105 231 G HA3 0.015 3.997 3.960 0.037 0.000 0.105 231 G C -3.010 171.924 174.900 0.057 0.000 1.129 231 G CA 0.196 45.320 45.100 0.040 0.000 1.127 231 G HN -1.076 7.143 8.290 0.032 0.090 0.532 232 E N 0.897 121.138 120.200 0.068 0.000 2.222 232 E HA 0.416 4.826 4.350 0.100 0.000 0.267 232 E C -2.327 174.345 176.600 0.119 0.000 0.884 232 E CA -1.332 55.123 56.400 0.092 0.000 0.764 232 E CB 3.299 33.044 29.700 0.075 0.000 1.169 232 E HN 0.088 8.487 8.360 0.065 0.000 0.413 233 I N 1.719 122.385 120.570 0.161 0.000 2.969 233 I HA 0.414 4.692 4.170 0.180 0.000 0.307 233 I C -2.971 173.319 176.117 0.287 0.000 1.149 233 I CA -2.263 59.153 61.300 0.194 0.000 1.008 233 I CB 4.129 42.214 38.000 0.142 0.000 1.232 233 I HN 0.547 8.866 8.210 0.183 0.000 0.435 234 R N 4.706 125.378 120.500 0.288 0.000 2.574 234 R HA 0.461 5.155 4.340 0.453 -0.082 0.288 234 R C -2.449 174.070 176.300 0.365 0.000 1.004 234 R CA -1.065 55.244 56.100 0.348 0.000 0.895 234 R CB 4.056 34.475 30.300 0.199 0.000 1.191 234 R HN 0.205 8.615 8.270 0.233 0.000 0.444 235 A N 5.427 128.580 122.820 0.556 0.000 2.337 235 A HA 0.376 4.826 4.320 0.218 0.000 0.329 235 A C -2.471 175.269 177.584 0.261 0.000 1.146 235 A CA -1.294 50.955 52.037 0.354 0.000 0.800 235 A CB 3.013 22.195 19.000 0.302 0.000 1.220 235 A HN 0.715 9.404 8.150 0.899 0.000 0.472 236 T N 4.501 119.159 114.554 0.175 0.000 2.881 236 T HA 0.450 4.904 4.350 0.016 -0.094 0.290 236 T C -1.734 173.111 174.700 0.241 0.000 1.000 236 T CA -0.382 61.802 62.100 0.141 0.000 0.978 236 T CB 2.802 71.755 68.868 0.143 0.000 0.997 236 T HN 0.206 8.437 8.240 0.167 0.109 0.443 237 A N 5.340 128.392 122.820 0.387 0.000 2.337 237 A HA 0.445 5.011 4.320 0.258 -0.091 0.331 237 A C -1.820 176.129 177.584 0.608 0.000 1.137 237 A CA -1.961 50.308 52.037 0.388 0.000 0.807 237 A CB 2.534 21.662 19.000 0.213 0.000 1.250 237 A HN 0.201 8.675 8.150 0.540 0.000 0.468 238 F N -0.890 119.269 119.950 0.348 0.000 2.185 238 F HA -0.161 4.816 4.527 0.750 0.000 0.272 238 F C 1.674 177.731 175.800 0.429 0.000 1.200 238 F CA 1.484 59.797 58.000 0.522 0.000 1.257 238 F CB 0.442 39.709 39.000 0.445 0.000 1.570 238 F HN -0.324 8.345 8.300 0.614 0.000 0.493 239 N N 0.330 119.376 118.700 0.577 0.000 2.235 239 N HA -0.360 4.450 4.740 0.175 0.035 0.238 239 N C 0.793 176.456 175.510 0.255 0.000 1.228 239 N CA 1.800 55.041 53.050 0.320 0.000 0.867 239 N CB -0.307 38.366 38.487 0.311 0.000 0.909 239 N HN -0.267 8.508 8.380 0.658 0.000 0.390 240 D N -2.036 118.404 120.400 0.066 0.000 2.263 240 D HA -0.330 4.272 4.640 -0.063 0.000 0.193 240 D C 2.177 178.412 176.300 -0.108 0.000 1.013 240 D CA 3.216 57.153 54.000 -0.105 0.000 0.892 240 D CB -0.713 39.922 40.800 -0.275 0.000 0.909 240 D HN 0.428 8.833 8.370 0.059 0.000 0.449 241 F N -1.639 118.394 119.950 0.138 0.000 2.161 241 F HA -0.386 4.202 4.527 0.101 0.000 0.300 241 F C 1.598 177.479 175.800 0.136 0.000 1.089 241 F CA 3.006 61.084 58.000 0.129 0.000 1.282 241 F CB -0.575 38.517 39.000 0.153 0.000 1.010 241 F HN -0.879 7.549 8.300 0.050 -0.098 0.485 242 A N -1.678 121.333 122.820 0.318 0.000 1.930 242 A HA -0.369 4.110 4.320 0.265 0.000 0.217 242 A C 1.498 179.077 177.584 -0.009 0.000 1.175 242 A CA 3.374 55.518 52.037 0.179 0.000 0.627 242 A CB -1.021 18.090 19.000 0.185 0.000 0.815 242 A HN 0.909 9.163 8.150 0.378 0.123 0.443 243 T N 0.607 115.132 114.554 -0.048 0.000 2.788 243 T HA -0.453 3.773 4.350 -0.206 0.000 0.268 243 T C 2.060 176.710 174.700 -0.084 0.000 1.044 243 T CA 4.996 67.026 62.100 -0.116 0.000 1.139 243 T CB -0.247 68.575 68.868 -0.077 0.000 0.867 243 T HN -0.621 7.533 8.240 0.015 0.095 0.454 244 K N 1.682 122.074 120.400 -0.013 0.000 2.217 244 K HA -0.103 4.193 4.320 -0.039 0.000 0.202 244 K C 1.697 178.316 176.600 0.031 0.000 1.051 244 K CA 2.329 58.616 56.287 0.000 0.000 0.952 244 K CB -0.339 32.175 32.500 0.023 0.000 0.736 244 K HN -0.095 8.153 8.250 0.015 0.011 0.453 245 F N 0.764 120.676 119.950 -0.063 0.000 2.219 245 F HA -0.145 4.372 4.527 -0.016 0.000 0.294 245 F C 1.115 176.851 175.800 -0.107 0.000 1.086 245 F CA 2.724 60.694 58.000 -0.050 0.000 1.330 245 F CB 0.495 39.492 39.000 -0.005 0.000 1.047 245 F HN -0.505 7.818 8.300 0.256 0.131 0.495 246 N N -1.051 117.173 118.700 -0.793 0.000 2.188 246 N HA -0.361 3.592 4.740 -1.311 0.000 0.184 246 N C 1.036 176.245 175.510 -0.501 0.000 1.018 246 N CA 3.082 55.606 53.050 -0.876 0.000 0.858 246 N CB -0.029 38.062 38.487 -0.659 0.000 0.989 246 N HN 0.458 8.588 8.380 -0.213 0.122 0.426 247 E N -1.780 118.223 120.200 -0.329 0.000 2.118 247 E HA -0.274 3.973 4.350 -0.172 0.000 0.195 247 E C 1.248 177.730 176.600 -0.198 0.000 0.992 247 E CA 2.424 58.703 56.400 -0.203 0.000 0.804 247 E CB 0.191 29.808 29.700 -0.137 0.000 0.741 247 E HN -0.585 7.588 8.360 -0.293 0.011 0.458 248 I N -5.090 115.338 120.570 -0.237 0.000 3.059 248 I HA -0.112 3.991 4.170 -0.111 0.000 0.270 248 I C 0.646 176.622 176.117 -0.235 0.000 1.238 248 I CA -0.718 60.476 61.300 -0.176 0.000 1.478 248 I CB -0.805 37.123 38.000 -0.120 0.000 1.097 248 I HN -0.879 7.065 8.210 -0.280 0.098 0.455 249 L N -0.075 120.883 121.223 -0.442 0.000 2.417 249 L HA -0.048 4.096 4.340 -0.327 0.000 0.268 249 L C -0.961 175.775 176.870 -0.224 0.000 1.158 249 L CA 0.424 55.006 54.840 -0.430 0.000 0.819 249 L CB 0.931 42.493 42.059 -0.828 0.000 1.112 249 L HN -0.534 7.167 8.230 -0.597 0.171 0.458 250 Q N 2.001 121.724 119.800 -0.129 0.000 2.547 250 Q HA 0.057 4.362 4.340 -0.057 0.000 0.181 250 Q C -0.819 175.160 176.000 -0.034 0.000 1.005 250 Q CA -0.864 54.906 55.803 -0.055 0.000 1.005 250 Q CB 1.775 30.512 28.738 -0.003 0.000 1.574 250 Q HN -0.004 8.186 8.270 -0.129 0.002 0.499 251 E N -1.337 118.854 120.200 -0.014 0.000 2.367 251 E HA 0.283 4.636 4.350 0.004 0.000 0.273 251 E C -0.774 175.830 176.600 0.006 0.000 0.903 251 E CA -0.831 55.565 56.400 -0.006 0.000 0.764 251 E CB 1.182 30.866 29.700 -0.027 0.000 1.252 251 E HN -0.022 8.329 8.360 -0.015 0.000 0.446 252 G N -0.675 108.138 108.800 0.021 0.000 2.296 252 G HA2 -0.262 3.722 3.960 0.040 0.000 0.282 252 G HA3 -0.262 3.698 3.960 0.000 0.000 0.282 252 G C -0.734 174.186 174.900 0.032 0.000 1.014 252 G CA 1.026 46.140 45.100 0.024 0.000 0.812 252 G HN 0.368 8.671 8.290 0.021 0.000 0.508 253 K N -2.112 118.334 120.400 0.076 0.000 2.409 253 K HA 0.277 4.622 4.320 0.041 0.000 0.252 253 K C -2.285 174.442 176.600 0.212 0.000 1.036 253 K CA -2.069 54.270 56.287 0.087 0.000 0.871 253 K CB 2.671 35.198 32.500 0.045 0.000 1.374 253 K HN -0.799 7.478 8.250 0.102 0.034 0.459 254 V N -4.979 115.061 119.914 0.209 0.000 2.630 254 V HA 0.638 5.148 4.120 0.375 -0.165 0.305 254 V C -1.747 174.572 176.094 0.374 0.000 1.046 254 V CA -2.251 60.219 62.300 0.284 0.000 0.934 254 V CB 2.125 34.031 31.823 0.140 0.000 1.003 254 V HN 0.173 8.444 8.190 0.136 0.000 0.451 255 Y N -0.924 119.436 120.300 0.101 0.000 2.744 255 Y HA 0.664 5.347 4.550 0.145 -0.047 0.330 255 Y C -2.886 173.105 175.900 0.152 0.000 1.263 255 Y CA -2.672 55.502 58.100 0.123 0.000 1.065 255 Y CB 2.388 40.908 38.460 0.099 0.000 1.306 255 Y HN 0.566 8.909 8.280 0.104 0.000 0.459 256 Y N -1.464 118.807 120.300 -0.049 0.000 2.442 256 Y HA 0.768 5.290 4.550 -0.312 -0.158 0.344 256 Y C -2.579 173.329 175.900 0.014 0.000 0.976 256 Y CA -2.244 55.773 58.100 -0.139 0.000 1.040 256 Y CB 3.558 41.994 38.460 -0.040 0.000 1.228 256 Y HN -0.161 8.383 8.280 0.440 0.000 0.451 257 V N 6.570 126.021 119.914 -0.771 0.000 2.789 257 V HA 0.920 4.861 4.120 -0.697 -0.239 0.311 257 V C -1.483 174.311 176.094 -0.499 0.000 1.073 257 V CA -1.736 60.196 62.300 -0.614 0.000 0.921 257 V CB 4.608 36.349 31.823 -0.136 0.000 1.009 257 V HN 0.934 8.716 8.190 -0.500 0.108 0.426 258 S N 3.069 118.498 115.700 -0.451 0.000 2.627 258 S HA 0.949 5.568 4.470 -0.038 -0.172 0.283 258 S C -0.926 173.414 174.600 -0.433 0.000 1.127 258 S CA -1.802 56.249 58.200 -0.249 0.000 0.863 258 S CB 3.589 66.725 63.200 -0.107 0.000 1.121 258 S HN 0.630 8.659 8.310 -0.468 0.000 0.479 259 K N -0.945 119.020 120.400 -0.724 0.000 6.739 259 K HA -0.518 3.255 4.320 -0.912 0.000 0.734 259 K C -1.749 174.363 176.600 -0.815 0.000 2.222 259 K CA 1.252 57.070 56.287 -0.783 0.000 1.670 259 K CB -1.623 30.634 32.500 -0.404 0.000 1.867 259 K HN 0.128 7.949 8.250 -0.715 0.000 0.308 260 A N -0.024 122.217 122.820 -0.965 0.000 2.517 260 A HA 0.047 4.159 4.320 -0.348 0.000 0.296 260 A C -2.553 174.906 177.584 -0.209 0.000 0.983 260 A CA -0.129 51.629 52.037 -0.465 0.000 0.634 260 A CB 3.517 22.382 19.000 -0.225 0.000 1.341 260 A HN 0.553 7.995 8.150 -1.179 0.000 0.438 261 K N -0.636 119.734 120.400 -0.050 0.000 2.297 261 K HA 0.267 4.595 4.320 0.014 0.000 0.286 261 K C -1.138 175.585 176.600 0.206 0.000 1.053 261 K CA -1.667 54.646 56.287 0.042 0.000 0.940 261 K CB 0.784 33.262 32.500 -0.037 0.000 1.019 261 K HN -0.291 7.901 8.250 -0.098 0.000 0.475 262 L N 5.644 127.015 121.223 0.246 0.000 2.282 262 L HA 0.420 4.812 4.340 0.087 0.000 0.288 262 L C -1.207 175.730 176.870 0.112 0.000 1.033 262 L CA -1.241 53.680 54.840 0.134 0.000 0.807 262 L CB 1.712 43.820 42.059 0.082 0.000 1.209 262 L HN 0.573 8.941 8.230 0.231 0.000 0.423 263 Q N 6.486 126.367 119.800 0.134 0.000 2.330 263 Q HA 0.619 5.067 4.340 0.181 0.000 0.269 263 Q C -2.634 173.574 176.000 0.347 0.000 1.022 263 Q CA -3.587 52.336 55.803 0.200 0.000 0.796 263 Q CB 1.782 30.615 28.738 0.159 0.000 1.271 263 Q HN 0.654 8.986 8.270 0.102 0.000 0.450 264 P HA -0.016 4.551 4.420 0.245 0.000 0.275 264 P C -1.689 175.662 177.300 0.085 0.000 1.227 264 P CA -0.357 62.875 63.100 0.219 0.000 0.781 264 P CB 0.583 32.340 31.700 0.096 0.000 0.906 265 A N 3.989 126.819 122.820 0.018 0.000 2.325 265 A HA 0.138 4.455 4.320 -0.005 0.000 0.333 265 A C -1.213 176.357 177.584 -0.024 0.000 1.155 265 A CA -1.226 50.820 52.037 0.015 0.000 0.814 265 A CB 2.271 21.324 19.000 0.089 0.000 1.206 265 A HN -0.034 8.065 8.150 -0.084 0.000 0.482 266 K N 1.832 122.217 120.400 -0.026 0.000 2.382 266 K HA 0.079 4.382 4.320 -0.028 0.000 0.275 266 K C -0.245 176.397 176.600 0.070 0.000 1.009 266 K CA -1.901 54.393 56.287 0.011 0.000 0.970 266 K CB -0.409 32.106 32.500 0.025 0.000 0.934 266 K HN 0.400 8.593 8.250 -0.094 0.000 0.479 267 P HA -0.005 4.418 4.420 0.004 0.000 0.214 267 P C 1.028 178.353 177.300 0.041 0.000 1.162 267 P CA 2.180 65.282 63.100 0.003 0.000 0.871 267 P CB 0.455 32.120 31.700 -0.058 0.000 0.783 268 Q N -2.707 117.120 119.800 0.047 0.000 2.170 268 Q HA -0.218 4.128 4.340 0.011 0.000 0.203 268 Q C 1.670 177.714 176.000 0.074 0.000 0.976 268 Q CA 1.884 57.713 55.803 0.043 0.000 0.858 268 Q CB -1.189 27.573 28.738 0.039 0.000 0.907 268 Q HN 0.307 8.598 8.270 0.035 0.000 0.433 269 F N -1.867 118.069 119.950 -0.024 0.000 2.161 269 F HA -0.212 4.304 4.527 -0.018 0.000 0.300 269 F C 0.004 175.792 175.800 -0.020 0.000 1.089 269 F CA 1.817 59.806 58.000 -0.018 0.000 1.282 269 F CB 0.458 39.453 39.000 -0.008 0.000 1.010 269 F HN -0.347 8.095 8.300 0.266 0.018 0.485 270 T N -4.046 110.548 114.554 0.066 0.000 2.942 270 T HA 0.066 4.326 4.350 -0.149 0.000 0.289 270 T C -0.607 174.074 174.700 -0.032 0.000 1.044 270 T CA -1.976 60.108 62.100 -0.027 0.000 1.023 270 T CB 2.648 71.569 68.868 0.088 0.000 1.123 270 T HN -0.819 7.512 8.240 0.168 0.010 0.512 271 N N -0.274 118.392 118.700 -0.057 0.000 2.461 271 N HA -0.027 4.687 4.740 -0.044 0.000 0.188 271 N C -0.434 175.063 175.510 -0.022 0.000 1.134 271 N CA -0.116 52.906 53.050 -0.046 0.000 0.878 271 N CB 0.076 38.523 38.487 -0.067 0.000 0.972 271 N HN 0.164 8.497 8.380 -0.077 0.000 0.456 272 L N -0.959 120.263 121.223 -0.003 0.000 2.334 272 L HA 0.113 4.459 4.340 0.009 0.000 0.277 272 L C -0.036 176.852 176.870 0.029 0.000 1.075 272 L CA -0.327 54.524 54.840 0.017 0.000 0.804 272 L CB 0.975 43.054 42.059 0.033 0.000 1.174 272 L HN -0.999 7.160 8.230 0.002 0.073 0.438 273 T N 1.493 116.069 114.554 0.036 0.000 2.851 273 T HA 0.026 4.385 4.350 0.015 0.000 0.298 273 T C 0.147 174.913 174.700 0.111 0.000 0.977 273 T CA 0.897 63.025 62.100 0.045 0.000 1.126 273 T CB 0.575 69.470 68.868 0.045 0.000 0.916 273 T HN 0.039 8.299 8.240 0.034 0.000 0.529 274 H N 2.039 121.075 119.070 -0.057 0.000 2.672 274 H HA -0.293 4.165 4.556 -0.163 0.000 0.325 274 H C -2.173 173.077 175.328 -0.129 0.000 1.158 274 H CA -0.681 55.294 56.048 -0.121 0.000 1.134 274 H CB -0.377 29.328 29.762 -0.096 0.000 1.553 274 H HN 0.167 8.436 8.280 -0.018 0.000 0.419 275 P HA -0.014 4.471 4.420 0.108 0.000 0.271 275 P C -2.395 174.928 177.300 0.038 0.000 1.216 275 P CA 0.175 63.319 63.100 0.073 0.000 0.776 275 P CB 0.582 32.336 31.700 0.090 0.000 0.881 276 Y N 0.830 121.185 120.300 0.091 0.000 2.570 276 Y HA 0.263 4.857 4.550 0.072 0.000 0.345 276 Y C -1.632 174.310 175.900 0.071 0.000 1.014 276 Y CA -1.596 56.542 58.100 0.063 0.000 1.063 276 Y CB 4.496 42.959 38.460 0.006 0.000 1.272 276 Y HN 0.170 8.597 8.280 0.245 0.000 0.477 277 E N -0.225 120.193 120.200 0.364 0.000 2.210 277 E HA 0.411 4.882 4.350 0.202 0.000 0.266 277 E C -2.276 174.414 176.600 0.149 0.000 0.883 277 E CA -1.513 55.017 56.400 0.217 0.000 0.761 277 E CB 3.649 33.469 29.700 0.200 0.000 1.156 277 E HN 0.586 9.263 8.360 0.528 0.000 0.412 278 L N 3.141 124.446 121.223 0.137 0.000 2.322 278 L HA 0.523 4.921 4.340 0.098 0.000 0.281 278 L C -1.814 175.151 176.870 0.158 0.000 1.014 278 L CA -1.932 52.978 54.840 0.118 0.000 0.815 278 L CB 2.934 45.046 42.059 0.089 0.000 1.247 278 L HN 0.039 8.365 8.230 0.159 0.000 0.421 279 N N 5.689 124.475 118.700 0.144 0.000 2.372 279 N HA 0.532 5.592 4.740 0.230 -0.182 0.285 279 N C -2.010 173.483 175.510 -0.030 0.000 1.008 279 N CA -1.179 51.947 53.050 0.125 0.000 0.880 279 N CB 2.814 41.372 38.487 0.119 0.000 1.239 279 N HN -0.024 8.443 8.380 0.145 0.000 0.484 280 L N 3.973 125.166 121.223 -0.050 0.000 2.295 280 L HA 0.310 4.532 4.340 -0.197 0.000 0.285 280 L C -1.791 174.845 176.870 -0.390 0.000 1.035 280 L CA -0.062 54.669 54.840 -0.181 0.000 0.806 280 L CB 2.265 44.239 42.059 -0.143 0.000 1.214 280 L HN -0.138 8.149 8.230 0.096 0.000 0.426 281 D N 3.273 123.380 120.400 -0.489 0.000 1.549 281 D HA 0.004 4.146 4.640 -0.829 0.000 0.673 281 D C -0.310 175.648 176.300 -0.571 0.000 0.858 281 D CA 0.835 54.391 54.000 -0.740 0.000 1.191 281 D CB 1.235 41.361 40.800 -1.124 0.000 1.664 281 D HN 0.377 8.519 8.370 -0.379 0.000 0.479 282 R N 0.422 120.669 120.500 -0.421 0.000 2.615 282 R HA 0.110 4.272 4.340 -0.298 0.000 0.178 282 R C -0.644 175.514 176.300 -0.237 0.000 0.958 282 R CA -0.248 55.669 56.100 -0.304 0.000 1.275 282 R CB 0.491 30.631 30.300 -0.268 0.000 1.207 282 R HN -0.086 7.935 8.270 -0.416 0.000 0.535 283 D N 0.072 120.358 120.400 -0.190 0.000 2.359 283 D HA -0.048 4.523 4.640 -0.114 0.000 0.250 283 D C -1.086 175.112 176.300 -0.170 0.000 1.264 283 D CA 0.385 54.298 54.000 -0.145 0.000 0.911 283 D CB -0.454 40.274 40.800 -0.121 0.000 1.056 283 D HN 0.029 8.285 8.370 -0.189 0.000 0.499 284 T N 3.191 117.656 114.554 -0.147 0.000 2.907 284 T HA 0.156 4.557 4.350 -0.218 -0.182 0.292 284 T C -1.098 173.545 174.700 -0.094 0.000 1.043 284 T CA -1.279 60.721 62.100 -0.167 0.000 1.003 284 T CB 2.322 71.078 68.868 -0.186 0.000 1.084 284 T HN -0.351 7.820 8.240 -0.115 0.000 0.483 285 V N 6.313 126.163 119.914 -0.107 0.000 2.448 285 V HA 0.297 4.429 4.120 0.019 0.000 0.295 285 V C -1.912 174.136 176.094 -0.077 0.000 1.025 285 V CA -1.195 61.085 62.300 -0.033 0.000 0.859 285 V CB 2.130 33.966 31.823 0.023 0.000 0.988 285 V HN 0.269 8.356 8.190 -0.172 0.000 0.431 286 I N 6.377 126.981 120.570 0.056 0.000 2.499 286 I HA 0.593 4.954 4.170 -0.003 -0.192 0.288 286 I C -1.423 174.827 176.117 0.222 0.000 1.048 286 I CA -1.230 60.147 61.300 0.128 0.000 1.062 286 I CB 3.287 41.453 38.000 0.276 0.000 1.238 286 I HN 0.366 8.638 8.210 0.103 0.000 0.426 287 E N 7.155 127.534 120.200 0.299 0.000 2.275 287 E HA 0.399 4.872 4.350 0.205 0.000 0.270 287 E C -1.797 174.988 176.600 0.308 0.000 0.882 287 E CA -1.739 54.832 56.400 0.284 0.000 0.758 287 E CB 3.755 33.648 29.700 0.321 0.000 1.195 287 E HN 0.176 8.730 8.360 0.323 0.000 0.419 288 E N 4.353 124.680 120.200 0.213 0.000 2.319 288 E HA -0.035 4.503 4.350 0.314 0.000 0.268 288 E C -1.164 175.559 176.600 0.204 0.000 1.050 288 E CA -0.816 55.712 56.400 0.214 0.000 0.878 288 E CB 1.268 31.030 29.700 0.103 0.000 1.066 288 E HN 0.287 8.738 8.360 0.153 0.000 0.406 289 C N 3.181 122.605 119.300 0.206 0.000 2.271 289 C HA 0.269 4.836 4.460 0.179 0.000 0.323 289 C C -0.195 174.900 174.990 0.175 0.000 1.245 289 C CA -1.683 57.442 59.018 0.178 0.000 1.548 289 C CB 0.727 28.556 27.740 0.148 0.000 2.214 289 C HN 0.144 8.512 8.230 0.228 0.000 0.477 290 F N 8.006 127.989 119.950 0.056 0.000 2.134 290 F HA -0.248 4.304 4.527 0.042 0.000 0.299 290 F C -0.678 175.147 175.800 0.041 0.000 1.097 290 F CA 2.186 60.211 58.000 0.042 0.000 1.264 290 F CB 0.615 39.633 39.000 0.028 0.000 1.001 290 F HN 0.426 8.929 8.300 0.339 0.000 0.479 291 D N -1.372 119.142 120.400 0.190 0.000 2.317 291 D HA -0.050 4.602 4.640 0.021 0.000 0.252 291 D C 0.173 176.487 176.300 0.023 0.000 1.174 291 D CA -0.590 53.460 54.000 0.083 0.000 0.866 291 D CB 0.615 41.503 40.800 0.146 0.000 1.127 291 D HN -0.444 8.096 8.370 0.282 0.000 0.467 292 E N 5.939 126.124 120.200 -0.025 0.000 2.160 292 E HA -0.312 4.043 4.350 0.008 0.000 0.195 292 E C 0.035 176.647 176.600 0.020 0.000 0.991 292 E CA 1.147 57.545 56.400 -0.003 0.000 0.810 292 E CB 0.167 29.855 29.700 -0.019 0.000 0.742 292 E HN 0.438 8.759 8.360 -0.065 0.000 0.466 293 S N -1.851 113.862 115.700 0.022 0.000 3.367 293 S HA -0.321 4.164 4.470 0.025 0.000 0.479 293 S C -1.161 173.450 174.600 0.018 0.000 0.735 293 S CA -0.269 57.945 58.200 0.024 0.000 1.365 293 S CB -0.401 62.816 63.200 0.029 0.000 1.037 293 S HN -0.549 7.992 8.310 0.021 -0.219 0.752 294 N N 0.000 118.709 118.700 0.015 0.000 1.763 294 N HA 0.000 4.749 4.740 0.014 0.000 0.220 294 N CA 0.000 53.058 53.050 0.013 0.000 0.885 294 N CB 0.000 38.494 38.487 0.012 0.000 1.341 294 N HN 0.000 8.389 8.380 0.015 0.000 0.667