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 2gw6_1_B DATA FIRST_RESID 301 DATA SEQUENCE SEDAWMGTHP KYLEMMELDI GDATQVYVAF LVYLDLMESK SWHEVNCVGL DATA SEQUENCE PELQLICLVG TEIEGEGLQT VVPTPITASL SHNRIREILK ASRKLQGDPD DATA SEQUENCE LPMSFTLAIV ESDSTIVYYK LTD 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 301 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 301 S C 0.000 174.736 174.600 0.227 0.000 1.055 301 S CA 0.000 58.260 58.200 0.100 0.000 1.107 301 S CB 0.000 63.285 63.200 0.142 0.000 0.593 302 E N 1.924 122.248 120.200 0.207 0.000 2.150 302 E HA -0.194 4.362 4.350 0.344 0.000 0.193 302 E C 0.087 176.892 176.600 0.342 0.000 0.985 302 E CA 1.489 58.051 56.400 0.272 0.000 0.814 302 E CB -0.055 29.740 29.700 0.158 0.000 0.752 302 E HN -0.091 8.358 8.360 0.149 0.000 0.466 303 D N -1.213 119.278 120.400 0.151 0.000 2.454 303 D HA 0.071 4.841 4.640 0.217 0.000 0.247 303 D C -1.997 174.021 176.300 -0.469 0.000 1.129 303 D CA -0.101 53.911 54.000 0.020 0.000 0.877 303 D CB 0.074 40.933 40.800 0.098 0.000 1.082 303 D HN -0.476 7.946 8.370 0.110 0.015 0.537 304 A N 3.689 125.941 122.820 -0.947 0.000 2.515 304 A HA 0.362 3.497 4.320 -1.975 0.000 0.253 304 A C -0.628 176.158 177.584 -1.330 0.000 0.863 304 A CA 0.153 51.274 52.037 -1.527 0.000 1.124 304 A CB 0.390 18.623 19.000 -1.278 0.000 1.214 304 A HN 0.322 7.915 8.150 -0.929 0.000 0.470 305 W N -2.865 118.317 121.300 -0.196 0.000 4.084 305 W HA 0.407 5.152 4.660 0.142 0.000 0.203 305 W C 0.254 176.881 176.519 0.180 0.000 1.101 305 W CA 0.490 57.873 57.345 0.063 0.000 1.673 305 W CB 1.333 30.794 29.460 0.001 0.000 0.705 305 W HN -0.592 7.540 8.180 -0.325 -0.146 0.897 306 M N -4.157 115.656 119.600 0.354 0.000 2.398 306 M HA 0.014 4.635 4.480 0.236 0.000 0.261 306 M C 1.014 177.480 176.300 0.276 0.000 1.125 306 M CA 2.035 57.495 55.300 0.266 0.000 1.183 306 M CB 1.786 34.500 32.600 0.190 0.000 1.322 306 M HN -0.214 8.536 8.290 0.266 -0.300 0.467 307 G N -3.800 105.202 108.800 0.336 0.000 2.192 307 G HA2 -0.055 4.204 3.960 0.498 0.000 0.152 307 G HA3 -0.055 4.004 3.960 0.164 0.000 0.152 307 G C -0.500 174.524 174.900 0.206 0.000 1.057 307 G CA -0.502 44.784 45.100 0.309 0.000 0.748 307 G HN -0.090 8.876 8.290 0.273 -0.512 0.488 308 T N 0.906 115.573 114.554 0.188 0.000 3.009 308 T HA -0.129 4.267 4.350 0.077 0.000 0.258 308 T C 0.638 175.386 174.700 0.080 0.000 1.063 308 T CA 1.367 63.528 62.100 0.102 0.000 1.139 308 T CB 0.776 69.681 68.868 0.062 0.000 0.890 308 T HN 0.025 8.936 8.240 0.193 -0.555 0.471 309 H N 3.402 122.491 119.070 0.032 0.000 2.819 309 H HA 0.222 4.819 4.556 0.069 0.000 0.303 309 H C -1.186 174.215 175.328 0.123 0.000 1.058 309 H CA -1.308 54.778 56.048 0.063 0.000 1.471 309 H CB 0.409 30.168 29.762 -0.004 0.000 1.480 309 H HN -0.546 8.136 8.280 0.310 -0.215 0.517 310 P HA -0.252 4.230 4.420 0.103 0.000 0.216 310 P C 1.530 178.939 177.300 0.181 0.000 1.153 310 P CA 2.624 65.811 63.100 0.145 0.000 0.858 310 P CB 0.429 32.195 31.700 0.110 0.000 0.789 311 K N -2.784 117.793 120.400 0.294 0.000 2.097 311 K HA -0.330 4.118 4.320 0.214 0.000 0.206 311 K C 1.939 178.734 176.600 0.325 0.000 1.049 311 K CA 3.767 60.258 56.287 0.340 0.000 0.933 311 K CB -0.899 31.916 32.500 0.525 0.000 0.717 311 K HN 0.183 8.613 8.250 0.327 0.016 0.442 312 Y N 0.011 120.436 120.300 0.208 0.000 2.163 312 Y HA -0.336 4.239 4.550 0.042 0.000 0.288 312 Y C 1.514 177.377 175.900 -0.062 0.000 1.136 312 Y CA 2.601 60.641 58.100 -0.100 0.000 1.147 312 Y CB -0.206 37.856 38.460 -0.663 0.000 0.987 312 Y HN -0.529 7.972 8.280 0.500 0.079 0.509 313 L N -0.281 120.905 121.223 -0.062 0.000 2.012 313 L HA -0.453 3.757 4.340 -0.217 0.000 0.210 313 L C 1.591 178.385 176.870 -0.127 0.000 1.073 313 L CA 3.492 58.262 54.840 -0.117 0.000 0.748 313 L CB -0.488 41.575 42.059 0.007 0.000 0.891 313 L HN 0.583 8.781 8.230 0.133 0.112 0.431 314 E N -1.377 118.789 120.200 -0.057 0.000 2.097 314 E HA -0.352 4.160 4.350 -0.040 -0.186 0.196 314 E C 1.617 178.151 176.600 -0.110 0.000 1.000 314 E CA 2.460 58.828 56.400 -0.054 0.000 0.804 314 E CB -0.343 29.351 29.700 -0.010 0.000 0.740 314 E HN -0.005 8.250 8.360 -0.000 0.105 0.454 315 M N -2.604 116.900 119.600 -0.159 0.000 2.200 315 M HA -0.185 4.194 4.480 -0.168 0.000 0.265 315 M C 2.202 178.378 176.300 -0.207 0.000 1.066 315 M CA 2.840 58.025 55.300 -0.192 0.000 1.127 315 M CB 0.597 33.082 32.600 -0.192 0.000 1.379 315 M HN -0.744 7.346 8.290 -0.139 0.117 0.420 316 M N -3.962 115.462 119.600 -0.294 0.000 2.492 316 M HA -0.086 4.265 4.480 -0.215 0.000 0.262 316 M C 1.042 177.253 176.300 -0.147 0.000 1.090 316 M CA 2.787 57.932 55.300 -0.259 0.000 1.110 316 M CB -0.167 32.205 32.600 -0.379 0.000 1.407 316 M HN -0.415 7.559 8.290 -0.364 0.098 0.470 317 E N -2.309 117.818 120.200 -0.122 0.000 2.463 317 E HA -0.203 4.107 4.350 -0.066 0.000 0.201 317 E C 0.473 177.036 176.600 -0.062 0.000 1.045 317 E CA 0.379 56.734 56.400 -0.075 0.000 0.872 317 E CB -0.374 29.290 29.700 -0.059 0.000 0.797 317 E HN -0.618 7.628 8.360 -0.141 0.029 0.538 318 L N -0.209 120.971 121.223 -0.072 0.000 2.525 318 L HA -0.194 4.118 4.340 -0.047 0.000 0.278 318 L C 0.836 177.681 176.870 -0.043 0.000 1.218 318 L CA -0.268 54.539 54.840 -0.055 0.000 0.878 318 L CB 0.361 42.385 42.059 -0.059 0.000 1.127 318 L HN -0.925 7.154 8.230 -0.094 0.095 0.492 319 D N 4.028 124.409 120.400 -0.032 0.000 2.652 319 D HA -0.071 4.554 4.640 -0.024 0.000 0.247 319 D C -0.877 175.410 176.300 -0.021 0.000 1.232 319 D CA 0.907 54.892 54.000 -0.025 0.000 0.863 319 D CB -1.665 39.123 40.800 -0.020 0.000 1.023 319 D HN 0.519 8.871 8.370 -0.031 0.000 0.474 320 I N -0.748 119.808 120.570 -0.024 0.000 3.443 320 I HA 0.061 4.222 4.170 -0.015 0.000 0.277 320 I C 0.851 176.960 176.117 -0.014 0.000 1.169 320 I CA 0.410 61.699 61.300 -0.018 0.000 1.419 320 I CB 1.808 39.798 38.000 -0.018 0.000 1.331 320 I HN -0.375 7.726 8.210 -0.029 0.092 0.458 321 G N 1.130 109.920 108.800 -0.017 0.000 2.392 321 G HA2 -0.330 3.621 3.960 -0.015 0.000 0.215 321 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.215 321 G C -1.518 173.381 174.900 -0.002 0.000 1.097 321 G CA -0.257 44.836 45.100 -0.011 0.000 0.840 321 G HN 0.121 8.396 8.290 -0.024 0.000 0.492 322 D N -0.705 119.694 120.400 -0.001 0.000 2.620 322 D HA 0.242 4.894 4.640 0.020 0.000 0.252 322 D C -0.900 175.419 176.300 0.031 0.000 1.207 322 D CA -0.376 53.633 54.000 0.016 0.000 0.884 322 D CB 1.908 42.718 40.800 0.016 0.000 1.262 322 D HN -0.384 7.978 8.370 -0.014 0.000 0.552 323 A N 6.144 128.997 122.820 0.055 0.000 2.014 323 A HA -0.177 4.198 4.320 0.092 0.000 0.218 323 A C 1.401 179.069 177.584 0.140 0.000 1.163 323 A CA 2.566 54.663 52.037 0.100 0.000 0.652 323 A CB -0.343 18.727 19.000 0.118 0.000 0.808 323 A HN 0.620 8.800 8.150 0.051 0.000 0.449 324 T N 1.488 116.107 114.554 0.109 0.000 2.812 324 T HA -0.353 4.088 4.350 0.151 0.000 0.264 324 T C 2.285 177.077 174.700 0.154 0.000 1.042 324 T CA 4.287 66.465 62.100 0.130 0.000 1.140 324 T CB -0.180 68.740 68.868 0.087 0.000 0.870 324 T HN -0.253 8.095 8.240 0.080 -0.060 0.445 325 Q N 0.820 120.680 119.800 0.100 0.000 2.030 325 Q HA -0.276 4.111 4.340 0.080 0.000 0.204 325 Q C 2.478 178.537 176.000 0.098 0.000 0.986 325 Q CA 3.338 59.189 55.803 0.079 0.000 0.843 325 Q CB -0.378 28.381 28.738 0.035 0.000 0.904 325 Q HN 0.432 9.178 8.270 0.076 -0.430 0.420 326 V N -2.273 117.693 119.914 0.087 0.000 2.407 326 V HA -0.254 3.880 4.120 0.024 0.000 0.248 326 V C 1.926 178.192 176.094 0.287 0.000 1.055 326 V CA 2.559 64.901 62.300 0.071 0.000 1.049 326 V CB -1.157 30.584 31.823 -0.137 0.000 0.662 326 V HN -0.706 7.524 8.190 0.068 0.000 0.455 327 Y N 1.802 122.206 120.300 0.173 0.000 2.109 327 Y HA -0.370 4.232 4.550 0.087 0.000 0.285 327 Y C 1.629 177.591 175.900 0.102 0.000 1.131 327 Y CA 4.268 62.424 58.100 0.094 0.000 1.121 327 Y CB 0.257 38.695 38.460 -0.037 0.000 0.987 327 Y HN -0.681 7.832 8.280 0.387 0.000 0.495 328 V N -0.876 119.152 119.914 0.190 0.000 2.358 328 V HA -0.574 3.525 4.120 -0.036 0.000 0.246 328 V C 1.594 177.714 176.094 0.043 0.000 1.047 328 V CA 4.434 66.780 62.300 0.076 0.000 1.035 328 V CB -0.304 31.603 31.823 0.140 0.000 0.658 328 V HN -0.009 8.361 8.190 0.301 0.000 0.452 329 A N -0.411 122.464 122.820 0.092 0.000 1.969 329 A HA -0.239 4.126 4.320 0.076 0.000 0.218 329 A C 1.678 179.339 177.584 0.130 0.000 1.169 329 A CA 3.008 55.099 52.037 0.090 0.000 0.635 329 A CB -0.968 18.071 19.000 0.064 0.000 0.810 329 A HN 0.399 8.508 8.150 0.114 0.109 0.445 330 F N 0.576 120.527 119.950 0.002 0.000 2.102 330 F HA -0.379 4.216 4.527 0.113 0.000 0.298 330 F C 1.436 177.234 175.800 -0.003 0.000 1.105 330 F CA 3.815 61.837 58.000 0.038 0.000 1.239 330 F CB 0.418 39.444 39.000 0.044 0.000 0.991 330 F HN -0.681 7.679 8.300 0.266 0.100 0.474 331 L N -2.407 118.772 121.223 -0.073 0.000 2.012 331 L HA -0.366 3.815 4.340 -0.264 0.000 0.210 331 L C 2.476 179.264 176.870 -0.136 0.000 1.073 331 L CA 3.373 58.101 54.840 -0.186 0.000 0.748 331 L CB -1.394 40.536 42.059 -0.214 0.000 0.891 331 L HN -0.402 7.812 8.230 -0.026 0.000 0.431 332 V N -3.116 116.768 119.914 -0.050 0.000 2.453 332 V HA -0.328 3.787 4.120 -0.009 0.000 0.247 332 V C 1.403 177.541 176.094 0.073 0.000 1.048 332 V CA 2.981 65.289 62.300 0.014 0.000 1.049 332 V CB -0.862 30.980 31.823 0.032 0.000 0.672 332 V HN -0.489 7.688 8.190 -0.022 0.000 0.457 333 Y N 2.075 122.324 120.300 -0.084 0.000 2.114 333 Y HA -0.480 4.054 4.550 -0.026 0.000 0.282 333 Y C 1.430 177.227 175.900 -0.172 0.000 1.165 333 Y CA 4.036 62.074 58.100 -0.104 0.000 1.148 333 Y CB -0.152 38.233 38.460 -0.124 0.000 0.972 333 Y HN 0.111 8.373 8.280 0.155 0.111 0.504 334 L N -3.366 117.659 121.223 -0.329 0.000 2.201 334 L HA -0.381 3.659 4.340 -0.500 0.000 0.212 334 L C 2.165 178.889 176.870 -0.244 0.000 1.105 334 L CA 2.921 57.523 54.840 -0.397 0.000 0.775 334 L CB -0.779 41.009 42.059 -0.451 0.000 0.913 334 L HN -0.033 8.022 8.230 -0.292 0.000 0.440 335 D N -0.011 120.310 120.400 -0.132 0.000 2.091 335 D HA -0.202 4.394 4.640 -0.074 0.000 0.199 335 D C 2.127 178.389 176.300 -0.063 0.000 0.980 335 D CA 3.189 57.164 54.000 -0.041 0.000 0.831 335 D CB 0.407 41.270 40.800 0.106 0.000 0.987 335 D HN -0.643 7.521 8.370 -0.107 0.142 0.460 336 L N -0.808 120.402 121.223 -0.022 0.000 2.021 336 L HA -0.524 3.770 4.340 -0.076 0.000 0.215 336 L C 2.573 179.326 176.870 -0.194 0.000 1.074 336 L CA 3.176 57.977 54.840 -0.065 0.000 0.760 336 L CB -0.104 41.982 42.059 0.045 0.000 0.889 336 L HN 0.283 8.546 8.230 0.056 0.000 0.433 337 M N -5.327 114.115 119.600 -0.264 0.000 2.156 337 M HA -0.226 4.102 4.480 -0.253 0.000 0.264 337 M C 1.809 177.960 176.300 -0.249 0.000 1.067 337 M CA 2.454 57.575 55.300 -0.298 0.000 1.131 337 M CB -0.232 32.098 32.600 -0.450 0.000 1.368 337 M HN -0.385 7.714 8.290 -0.305 0.009 0.416 338 E N -3.740 116.324 120.200 -0.227 0.000 2.474 338 E HA 0.077 4.325 4.350 -0.169 0.000 0.194 338 E C 0.866 177.368 176.600 -0.164 0.000 1.041 338 E CA 1.164 57.457 56.400 -0.178 0.000 0.874 338 E CB 0.696 30.301 29.700 -0.157 0.000 0.914 338 E HN -0.507 7.714 8.360 -0.232 0.000 0.498 339 S N -0.554 115.035 115.700 -0.185 0.000 2.811 339 S HA 0.028 4.408 4.470 -0.149 0.000 0.237 339 S C 0.916 175.351 174.600 -0.275 0.000 1.038 339 S CA 1.332 59.424 58.200 -0.180 0.000 0.881 339 S CB 1.137 64.262 63.200 -0.126 0.000 0.815 339 S HN 0.338 8.496 8.310 -0.202 0.031 0.582 340 K N -0.776 119.387 120.400 -0.395 0.000 2.352 340 K HA 0.154 4.116 4.320 -0.596 0.000 0.194 340 K C -0.657 175.419 176.600 -0.873 0.000 1.038 340 K CA -1.021 54.845 56.287 -0.701 0.000 1.023 340 K CB 0.535 32.494 32.500 -0.902 0.000 0.840 340 K HN -0.585 7.450 8.250 -0.358 0.000 0.519 341 S N -0.254 115.123 115.700 -0.538 0.000 3.461 341 S HA -0.363 4.038 4.470 -0.269 -0.092 0.283 341 S C -0.172 174.231 174.600 -0.328 0.000 0.830 341 S CA 0.850 58.834 58.200 -0.360 0.000 1.374 341 S CB -1.216 61.840 63.200 -0.239 0.000 1.264 341 S HN -0.447 7.623 8.310 -0.400 0.000 0.466 342 W N 2.829 124.105 121.300 -0.041 0.000 2.030 342 W HA -0.078 4.588 4.660 0.009 0.000 0.371 342 W C 0.749 177.280 176.519 0.019 0.000 1.456 342 W CA -1.167 56.178 57.345 0.000 0.000 1.570 342 W CB 0.516 29.981 29.460 0.009 0.000 1.249 342 W HN -0.332 7.771 8.180 -0.128 0.000 0.677 343 H N 0.186 119.449 119.070 0.323 0.000 2.387 343 H HA -0.266 4.367 4.556 0.127 0.000 0.299 343 H C -0.013 175.388 175.328 0.121 0.000 1.090 343 H CA 2.445 58.588 56.048 0.159 0.000 1.332 343 H CB 1.134 30.961 29.762 0.108 0.000 1.386 343 H HN -0.035 8.599 8.280 0.591 0.000 0.516 344 E N -3.093 117.137 120.200 0.051 0.000 2.347 344 E HA 0.116 4.403 4.350 -0.106 0.000 0.285 344 E C -2.200 174.459 176.600 0.098 0.000 0.925 344 E CA -0.496 55.889 56.400 -0.025 0.000 0.779 344 E CB 2.216 31.900 29.700 -0.026 0.000 1.233 344 E HN -0.562 7.914 8.360 0.234 0.024 0.414 345 V N 5.204 125.180 119.914 0.103 0.000 2.577 345 V HA 0.168 4.374 4.120 0.144 0.000 0.303 345 V C -2.007 174.179 176.094 0.154 0.000 1.042 345 V CA -1.048 61.346 62.300 0.156 0.000 0.872 345 V CB 2.311 34.256 31.823 0.205 0.000 0.998 345 V HN 0.146 8.381 8.190 0.076 0.000 0.423 346 N N 5.484 124.252 118.700 0.112 0.000 2.380 346 N HA 0.334 5.114 4.740 0.067 0.000 0.290 346 N C -2.557 172.977 175.510 0.040 0.000 1.236 346 N CA -1.101 51.989 53.050 0.066 0.000 0.780 346 N CB 3.882 42.393 38.487 0.041 0.000 1.438 346 N HN 0.094 8.434 8.380 0.103 0.101 0.491 347 C N 1.172 120.467 119.300 -0.009 0.000 2.322 347 C HA 0.470 5.084 4.460 -0.009 -0.160 0.324 347 C C -1.221 173.753 174.990 -0.027 0.000 1.249 347 C CA -1.868 57.130 59.018 -0.034 0.000 1.453 347 C CB 0.991 28.668 27.740 -0.106 0.000 2.145 347 C HN 0.352 8.572 8.230 -0.017 0.000 0.466 348 V N 8.970 128.874 119.914 -0.016 0.000 2.540 348 V HA 0.272 4.381 4.120 -0.019 0.000 0.302 348 V C -1.538 174.543 176.094 -0.021 0.000 1.035 348 V CA -1.048 61.242 62.300 -0.017 0.000 0.873 348 V CB 3.132 34.949 31.823 -0.009 0.000 0.992 348 V HN 1.066 9.143 8.190 -0.010 0.107 0.428 349 G N 5.196 113.982 108.800 -0.024 0.000 2.335 349 G HA2 0.500 4.445 3.960 -0.024 0.000 0.316 349 G HA3 0.500 4.444 3.960 -0.026 0.000 0.316 349 G C -0.845 174.042 174.900 -0.022 0.000 1.129 349 G CA -0.911 44.174 45.100 -0.024 0.000 0.899 349 G HN 0.086 8.361 8.290 -0.024 0.000 0.448 350 L N 5.282 126.490 121.223 -0.024 0.000 2.297 350 L HA 0.457 4.784 4.340 -0.021 0.000 0.277 350 L C -1.216 175.642 176.870 -0.021 0.000 1.040 350 L CA -3.480 51.346 54.840 -0.024 0.000 0.867 350 L CB -0.301 41.740 42.059 -0.030 0.000 1.244 350 L HN 0.678 8.792 8.230 -0.025 0.101 0.433 351 P HA -0.154 4.257 4.420 -0.015 0.000 0.217 351 P C 0.681 177.972 177.300 -0.014 0.000 1.151 351 P CA 2.102 65.193 63.100 -0.015 0.000 0.828 351 P CB 0.116 31.808 31.700 -0.013 0.000 0.788 352 E N -2.668 117.524 120.200 -0.014 0.000 2.072 352 E HA -0.310 4.034 4.350 -0.011 0.000 0.191 352 E C 1.048 177.639 176.600 -0.015 0.000 0.985 352 E CA 2.251 58.643 56.400 -0.013 0.000 0.801 352 E CB -1.998 27.695 29.700 -0.011 0.000 0.750 352 E HN 0.581 8.933 8.360 -0.015 0.000 0.452 353 L N -5.622 115.589 121.223 -0.019 0.000 2.558 353 L HA 0.150 4.478 4.340 -0.019 0.000 0.225 353 L C 0.177 177.033 176.870 -0.023 0.000 1.128 353 L CA -0.198 54.628 54.840 -0.023 0.000 0.868 353 L CB -1.119 40.922 42.059 -0.031 0.000 1.006 353 L HN -0.643 7.575 8.230 -0.020 0.000 0.454 354 Q N -4.376 115.412 119.800 -0.020 0.000 2.431 354 Q HA -0.409 4.023 4.340 -0.014 -0.100 0.230 354 Q C -1.858 174.132 176.000 -0.017 0.000 0.701 354 Q CA 1.356 57.149 55.803 -0.016 0.000 1.290 354 Q CB -1.712 27.019 28.738 -0.012 0.000 1.362 354 Q HN -0.086 8.029 8.270 -0.020 0.143 0.762 355 L N -8.775 112.433 121.223 -0.025 0.000 2.354 355 L HA 0.461 4.790 4.340 -0.017 0.000 0.269 355 L C -1.310 175.543 176.870 -0.028 0.000 1.005 355 L CA -2.268 52.556 54.840 -0.027 0.000 0.819 355 L CB 2.549 44.587 42.059 -0.035 0.000 1.311 355 L HN -0.535 7.636 8.230 -0.029 0.042 0.423 356 I N -1.083 119.475 120.570 -0.020 0.000 2.525 356 I HA 0.768 5.088 4.170 -0.023 -0.164 0.301 356 I C 0.026 176.135 176.117 -0.014 0.000 0.992 356 I CA -1.254 60.035 61.300 -0.018 0.000 1.162 356 I CB 2.644 40.636 38.000 -0.014 0.000 1.332 356 I HN 0.165 8.528 8.210 -0.014 -0.161 0.458 357 C N 1.108 120.401 119.300 -0.012 0.000 3.288 357 C HA 0.364 4.832 4.460 0.012 0.000 0.318 357 C C -2.869 172.133 174.990 0.019 0.000 1.356 357 C CA -2.968 56.050 59.018 0.001 0.000 1.359 357 C CB 3.232 30.957 27.740 -0.025 0.000 1.688 357 C HN 0.822 9.044 8.230 -0.014 0.000 0.467 358 L N 1.367 122.620 121.223 0.051 0.000 2.280 358 L HA 0.797 5.390 4.340 0.056 -0.220 0.287 358 L C -1.276 175.640 176.870 0.078 0.000 1.023 358 L CA -0.912 53.973 54.840 0.076 0.000 0.819 358 L CB 0.897 43.033 42.059 0.129 0.000 1.212 358 L HN 0.433 8.699 8.230 0.060 0.000 0.420 359 V N 2.838 122.789 119.914 0.062 0.000 2.709 359 V HA 0.942 5.312 4.120 0.057 -0.216 0.308 359 V C -0.806 175.322 176.094 0.057 0.000 1.062 359 V CA -2.122 60.209 62.300 0.051 0.000 0.901 359 V CB 3.526 35.365 31.823 0.028 0.000 1.003 359 V HN -0.155 8.068 8.190 0.055 0.000 0.425 360 G N 3.709 112.540 108.800 0.052 0.000 2.677 360 G HA2 0.623 4.619 3.960 0.060 0.000 0.283 360 G HA3 0.623 4.867 3.960 0.084 -0.233 0.283 360 G C -2.995 171.929 174.900 0.040 0.000 1.221 360 G CA 0.217 45.354 45.100 0.061 0.000 0.851 360 G HN -0.097 8.216 8.290 0.038 0.000 0.504 361 T N -1.280 113.321 114.554 0.078 0.000 2.791 361 T HA 0.306 4.642 4.350 -0.022 0.000 0.288 361 T C -0.738 173.971 174.700 0.014 0.000 0.999 361 T CA -1.396 60.736 62.100 0.053 0.000 0.952 361 T CB 2.378 71.327 68.868 0.134 0.000 0.938 361 T HN -0.199 8.011 8.240 0.122 0.103 0.444 362 E N 5.716 125.787 120.200 -0.215 0.000 2.038 362 E HA -0.373 3.509 4.350 -0.781 0.000 0.195 362 E C -1.609 174.864 176.600 -0.212 0.000 1.000 362 E CA 3.763 59.830 56.400 -0.555 0.000 0.803 362 E CB 0.486 29.686 29.700 -0.833 0.000 0.750 362 E HN -0.215 8.013 8.360 -0.220 0.000 0.448 363 I N -3.497 116.981 120.570 -0.154 0.000 2.569 363 I HA 0.165 4.343 4.170 0.014 0.000 0.290 363 I C -1.525 174.479 176.117 -0.188 0.000 1.088 363 I CA -2.830 58.414 61.300 -0.093 0.000 1.047 363 I CB 2.034 39.971 38.000 -0.104 0.000 1.237 363 I HN -0.518 7.583 8.210 -0.182 0.000 0.421 364 E N 7.377 127.306 120.200 -0.453 0.000 2.502 364 E HA -0.385 3.705 4.350 -0.433 0.000 0.261 364 E C 0.055 176.511 176.600 -0.241 0.000 0.974 364 E CA 1.650 57.717 56.400 -0.556 0.000 0.936 364 E CB 0.015 29.160 29.700 -0.925 0.000 0.926 364 E HN 0.406 8.470 8.360 -0.493 0.000 0.459 365 G N 3.397 112.105 108.800 -0.153 0.000 2.317 365 G HA2 -0.287 3.630 3.960 -0.072 0.000 0.227 365 G HA3 -0.287 3.617 3.960 -0.094 0.000 0.227 365 G C -0.655 174.199 174.900 -0.077 0.000 1.042 365 G CA -0.120 44.924 45.100 -0.094 0.000 0.623 365 G HN 0.292 8.498 8.290 -0.140 0.000 0.509 366 E N 1.726 121.870 120.200 -0.093 0.000 3.029 366 E HA 0.418 4.726 4.350 -0.071 0.000 0.249 366 E C -0.407 176.146 176.600 -0.077 0.000 1.089 366 E CA -1.592 54.756 56.400 -0.086 0.000 1.089 366 E CB 1.932 31.566 29.700 -0.111 0.000 1.428 366 E HN -0.175 7.905 8.360 -0.119 0.208 0.555 367 G N -3.356 105.391 108.800 -0.089 0.000 3.394 367 G HA2 0.045 3.967 3.960 -0.062 0.000 0.132 367 G HA3 0.045 3.976 3.960 -0.048 0.000 0.132 367 G C -0.700 174.137 174.900 -0.106 0.000 1.220 367 G CA 0.518 45.573 45.100 -0.074 0.000 1.421 367 G HN -0.146 8.081 8.290 -0.104 0.000 0.711 368 L N -0.322 120.855 121.223 -0.076 0.000 3.905 368 L HA -0.451 3.865 4.340 -0.040 0.000 0.437 368 L C -1.204 175.618 176.870 -0.080 0.000 1.152 368 L CA 1.124 55.920 54.840 -0.073 0.000 0.935 368 L CB -1.696 40.312 42.059 -0.086 0.000 1.841 368 L HN 0.183 8.381 8.230 -0.053 0.000 0.998 369 Q N -1.744 118.020 119.800 -0.061 0.000 2.294 369 Q HA 0.232 4.562 4.340 -0.018 0.000 0.264 369 Q C -1.754 174.263 176.000 0.028 0.000 0.992 369 Q CA -0.772 55.010 55.803 -0.035 0.000 0.747 369 Q CB 3.046 31.725 28.738 -0.099 0.000 1.262 369 Q HN -0.064 8.153 8.270 -0.044 0.026 0.452 370 T N 6.858 121.456 114.554 0.073 0.000 2.847 370 T HA 0.558 5.114 4.350 0.076 -0.161 0.291 370 T C -1.783 173.014 174.700 0.162 0.000 0.998 370 T CA -0.403 61.757 62.100 0.100 0.000 0.967 370 T CB 1.443 70.369 68.868 0.096 0.000 0.954 370 T HN 0.511 8.797 8.240 0.077 0.000 0.441 371 V N 4.379 124.386 119.914 0.156 0.000 2.487 371 V HA 0.971 5.432 4.120 0.253 -0.189 0.298 371 V C -2.388 173.796 176.094 0.149 0.000 1.028 371 V CA -3.104 59.319 62.300 0.205 0.000 0.860 371 V CB 1.853 33.832 31.823 0.261 0.000 0.991 371 V HN 1.100 9.365 8.190 0.125 0.000 0.427 372 V N -0.703 119.303 119.914 0.153 0.000 2.555 372 V HA 0.695 4.850 4.120 0.058 0.000 0.302 372 V C -2.235 173.914 176.094 0.091 0.000 1.038 372 V CA -4.476 57.874 62.300 0.085 0.000 0.887 372 V CB 2.201 34.034 31.823 0.017 0.000 0.991 372 V HN 0.022 8.341 8.190 0.215 0.000 0.434 373 P HA 0.232 4.679 4.420 0.044 0.000 0.276 373 P C -1.222 176.115 177.300 0.061 0.000 1.243 373 P CA -0.503 62.631 63.100 0.057 0.000 0.768 373 P CB 0.178 31.914 31.700 0.060 0.000 0.856 374 T N 4.993 119.581 114.554 0.056 0.000 3.050 374 T HA 0.413 4.803 4.350 0.068 0.000 0.310 374 T C -2.371 172.362 174.700 0.054 0.000 0.978 374 T CA -1.837 60.302 62.100 0.065 0.000 1.013 374 T CB 2.069 70.990 68.868 0.088 0.000 1.000 374 T HN 0.537 8.799 8.240 0.036 0.000 0.447 375 P HA 0.334 4.961 4.420 0.069 -0.165 0.274 375 P C 1.073 178.402 177.300 0.049 0.000 1.237 375 P CA -0.920 62.221 63.100 0.068 0.000 0.793 375 P CB 0.967 32.719 31.700 0.086 0.000 0.977 376 I N -0.258 120.336 120.570 0.040 0.000 2.399 376 I HA -0.412 3.767 4.170 0.015 0.000 0.254 376 I C 1.221 177.354 176.117 0.026 0.000 1.146 376 I CA 1.490 62.805 61.300 0.024 0.000 1.412 376 I CB -1.333 36.679 38.000 0.020 0.000 1.076 376 I HN 0.154 8.390 8.210 0.043 0.000 0.432 377 T N -2.284 112.291 114.554 0.034 0.000 3.072 377 T HA -0.151 4.214 4.350 0.024 0.000 0.266 377 T C -0.534 174.184 174.700 0.031 0.000 1.127 377 T CA 1.708 63.826 62.100 0.030 0.000 1.107 377 T CB 0.032 68.919 68.868 0.032 0.000 0.910 377 T HN -0.309 7.905 8.240 0.043 0.052 0.513 378 A N 2.553 125.395 122.820 0.038 0.000 2.343 378 A HA 0.144 4.486 4.320 0.036 0.000 0.305 378 A C -0.500 177.111 177.584 0.044 0.000 1.308 378 A CA -0.838 51.224 52.037 0.042 0.000 0.949 378 A CB 0.060 19.091 19.000 0.051 0.000 1.148 378 A HN -0.491 7.511 8.150 0.041 0.173 0.545 379 S N 3.511 119.233 115.700 0.038 0.000 2.608 379 S HA -0.078 4.415 4.470 0.039 0.000 0.261 379 S C 0.034 174.667 174.600 0.056 0.000 1.314 379 S CA -0.422 57.802 58.200 0.040 0.000 0.992 379 S CB 0.805 64.024 63.200 0.031 0.000 0.935 379 S HN 0.028 8.358 8.310 0.033 0.000 0.564 380 L N 1.522 122.785 121.223 0.068 0.000 2.264 380 L HA 0.231 4.629 4.340 0.097 0.000 0.289 380 L C -0.852 176.066 176.870 0.079 0.000 1.044 380 L CA -0.354 54.541 54.840 0.092 0.000 0.807 380 L CB 0.189 42.322 42.059 0.124 0.000 1.192 380 L HN 0.041 8.307 8.230 0.061 0.000 0.425 381 S N 5.475 121.212 115.700 0.063 0.000 2.552 381 S HA 0.380 4.864 4.470 0.024 0.000 0.314 381 S C 0.409 175.018 174.600 0.014 0.000 1.099 381 S CA -1.085 57.120 58.200 0.008 0.000 1.070 381 S CB 2.177 65.350 63.200 -0.045 0.000 0.998 381 S HN 0.361 8.714 8.310 0.070 0.000 0.474 382 H N 7.014 126.121 119.070 0.061 0.000 2.489 382 H HA -0.356 4.249 4.556 0.082 0.000 0.295 382 H C 0.911 176.276 175.328 0.062 0.000 1.082 382 H CA 2.801 58.888 56.048 0.065 0.000 1.295 382 H CB -0.004 29.787 29.762 0.049 0.000 1.380 382 H HN 0.652 9.000 8.280 0.113 0.000 0.548 383 N N 0.589 119.129 118.700 -0.267 0.000 2.120 383 N HA -0.284 4.424 4.740 -0.055 0.000 0.188 383 N C 1.920 177.419 175.510 -0.018 0.000 1.024 383 N CA 2.879 55.850 53.050 -0.133 0.000 0.852 383 N CB -0.435 37.939 38.487 -0.188 0.000 1.003 383 N HN 0.234 8.263 8.380 -0.517 0.041 0.424 384 R N -0.467 120.028 120.500 -0.007 0.000 2.075 384 R HA -0.238 4.099 4.340 -0.007 0.000 0.232 384 R C 2.333 178.658 176.300 0.042 0.000 1.126 384 R CA 3.043 59.151 56.100 0.013 0.000 0.963 384 R CB 0.009 30.322 30.300 0.022 0.000 0.858 384 R HN -0.494 7.760 8.270 -0.027 0.000 0.435 385 I N -3.086 117.562 120.570 0.129 0.000 2.315 385 I HA -0.386 3.898 4.170 0.191 0.000 0.248 385 I C 1.299 177.525 176.117 0.182 0.000 1.117 385 I CA 3.259 64.711 61.300 0.253 0.000 1.404 385 I CB -0.656 37.599 38.000 0.426 0.000 1.071 385 I HN -0.724 7.570 8.210 0.140 0.000 0.419 386 R N 0.800 121.385 120.500 0.142 0.000 2.103 386 R HA -0.432 3.980 4.340 0.119 0.000 0.242 386 R C 2.218 178.546 176.300 0.046 0.000 1.142 386 R CA 3.265 59.426 56.100 0.103 0.000 0.960 386 R CB -0.881 29.485 30.300 0.110 0.000 0.858 386 R HN -0.277 8.086 8.270 0.154 0.000 0.439 387 E N -1.450 118.760 120.200 0.016 0.000 2.152 387 E HA -0.188 4.155 4.350 -0.010 0.000 0.192 387 E C 2.703 179.262 176.600 -0.069 0.000 0.983 387 E CA 2.427 58.815 56.400 -0.020 0.000 0.818 387 E CB -0.426 29.260 29.700 -0.024 0.000 0.758 387 E HN -0.615 7.668 8.360 0.026 0.092 0.467 388 I N 0.586 121.078 120.570 -0.130 0.000 2.233 388 I HA -0.456 3.563 4.170 -0.252 0.000 0.243 388 I C 1.774 177.741 176.117 -0.250 0.000 1.093 388 I CA 3.786 64.900 61.300 -0.310 0.000 1.380 388 I CB -0.140 37.422 38.000 -0.730 0.000 1.067 388 I HN -0.044 7.970 8.210 -0.082 0.147 0.413 389 L N -1.087 120.081 121.223 -0.093 0.000 1.990 389 L HA -0.588 3.792 4.340 0.067 0.000 0.213 389 L C 1.837 178.706 176.870 -0.001 0.000 1.072 389 L CA 3.774 58.634 54.840 0.033 0.000 0.755 389 L CB -0.906 41.225 42.059 0.119 0.000 0.889 389 L HN 0.518 8.635 8.230 -0.013 0.106 0.432 390 K N -1.475 118.921 120.400 -0.008 0.000 2.063 390 K HA -0.523 3.798 4.320 0.002 0.000 0.208 390 K C 2.269 178.854 176.600 -0.026 0.000 1.048 390 K CA 3.601 59.883 56.287 -0.009 0.000 0.928 390 K CB -0.253 32.243 32.500 -0.007 0.000 0.713 390 K HN -0.417 7.831 8.250 -0.002 0.000 0.442 391 A N -1.065 121.724 122.820 -0.052 0.000 1.877 391 A HA -0.311 3.983 4.320 -0.042 0.000 0.216 391 A C 2.158 179.712 177.584 -0.049 0.000 1.186 391 A CA 3.164 55.166 52.037 -0.058 0.000 0.620 391 A CB -0.661 18.285 19.000 -0.090 0.000 0.822 391 A HN -0.204 7.794 8.150 -0.064 0.113 0.443 392 S N -0.865 114.801 115.700 -0.058 0.000 2.357 392 S HA -0.268 4.183 4.470 -0.032 0.000 0.221 392 S C 2.383 176.978 174.600 -0.009 0.000 1.031 392 S CA 3.710 61.891 58.200 -0.032 0.000 0.982 392 S CB -0.361 62.825 63.200 -0.023 0.000 0.853 392 S HN -0.122 8.140 8.310 -0.080 0.000 0.458 393 R N 0.650 121.149 120.500 -0.002 0.000 2.096 393 R HA -0.340 4.004 4.340 0.008 0.000 0.235 393 R C 2.279 178.578 176.300 -0.001 0.000 1.127 393 R CA 3.357 59.460 56.100 0.005 0.000 0.968 393 R CB -0.151 30.156 30.300 0.011 0.000 0.861 393 R HN 0.374 8.642 8.270 -0.004 0.000 0.440 394 K N -0.110 120.286 120.400 -0.006 0.000 2.057 394 K HA -0.242 4.076 4.320 -0.004 0.000 0.206 394 K C 2.142 178.737 176.600 -0.007 0.000 1.050 394 K CA 2.998 59.281 56.287 -0.007 0.000 0.935 394 K CB 0.020 32.513 32.500 -0.010 0.000 0.715 394 K HN -0.415 7.823 8.250 -0.010 0.007 0.439 395 L N -4.158 117.059 121.223 -0.009 0.000 2.240 395 L HA -0.030 4.306 4.340 -0.007 0.000 0.211 395 L C 1.892 178.760 176.870 -0.003 0.000 1.106 395 L CA 2.091 56.927 54.840 -0.007 0.000 0.793 395 L CB -0.196 41.857 42.059 -0.010 0.000 0.927 395 L HN -0.542 7.588 8.230 -0.013 0.093 0.446 396 Q N -2.942 116.857 119.800 -0.002 0.000 2.424 396 Q HA -0.031 4.309 4.340 -0.001 0.000 0.204 396 Q C 0.798 176.797 176.000 -0.002 0.000 0.933 396 Q CA 0.100 55.902 55.803 -0.001 0.000 0.929 396 Q CB 0.620 29.358 28.738 -0.000 0.000 1.037 396 Q HN 0.085 8.339 8.270 -0.003 0.015 0.511 397 G N -0.526 108.273 108.800 -0.002 0.000 2.269 397 G HA2 -0.369 3.591 3.960 -0.002 0.000 0.277 397 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.277 397 G C -0.478 174.421 174.900 -0.001 0.000 1.008 397 G CA 0.780 45.879 45.100 -0.002 0.000 0.774 397 G HN -0.536 7.575 8.290 -0.002 0.178 0.511 398 D N 0.535 120.935 120.400 -0.001 0.000 2.304 398 D HA 0.234 4.872 4.640 -0.003 0.000 0.250 398 D C -1.388 174.912 176.300 -0.000 0.000 1.107 398 D CA -1.655 52.344 54.000 -0.002 0.000 0.885 398 D CB 1.104 41.903 40.800 -0.003 0.000 1.192 398 D HN -0.458 7.857 8.370 -0.000 0.055 0.436 399 P HA -0.101 4.319 4.420 0.001 0.000 0.266 399 P C -1.221 176.079 177.300 0.001 0.000 1.419 399 P CA -0.020 63.080 63.100 -0.000 0.000 1.112 399 P CB -0.412 31.287 31.700 -0.001 0.000 1.438 400 D N 0.408 120.810 120.400 0.003 0.000 2.886 400 D HA -0.368 4.277 4.640 0.008 0.000 0.221 400 D C -0.827 175.475 176.300 0.005 0.000 1.227 400 D CA 1.350 55.353 54.000 0.006 0.000 0.746 400 D CB -1.465 39.339 40.800 0.006 0.000 0.935 400 D HN -0.171 8.201 8.370 0.004 0.000 0.399 401 L N -3.474 117.752 121.223 0.005 0.000 2.360 401 L HA 0.548 4.888 4.340 0.000 0.000 0.271 401 L C -2.344 174.530 176.870 0.006 0.000 1.057 401 L CA -3.045 51.797 54.840 0.003 0.000 0.803 401 L CB 0.126 42.185 42.059 -0.001 0.000 1.207 401 L HN -0.624 7.610 8.230 0.006 0.000 0.445 402 P HA 0.145 4.569 4.420 0.008 0.000 0.275 402 P C -1.149 176.152 177.300 0.002 0.000 1.276 402 P CA -0.059 63.043 63.100 0.002 0.000 0.782 402 P CB -0.042 31.654 31.700 -0.006 0.000 0.851 403 M N 4.476 124.085 119.600 0.015 0.000 2.828 403 M HA 0.367 4.849 4.480 0.003 0.000 0.284 403 M C -1.750 174.568 176.300 0.030 0.000 1.166 403 M CA -0.466 54.846 55.300 0.020 0.000 0.770 403 M CB 2.889 35.510 32.600 0.034 0.000 1.741 403 M HN 0.111 8.416 8.290 0.024 0.000 0.443 404 S N -2.583 113.151 115.700 0.057 0.000 2.656 404 S HA 0.795 5.287 4.470 0.036 0.000 0.265 404 S C -1.714 172.973 174.600 0.145 0.000 1.132 404 S CA -0.265 57.950 58.200 0.025 0.000 0.819 404 S CB 2.440 65.585 63.200 -0.092 0.000 1.119 404 S HN -0.051 8.305 8.310 0.077 0.000 0.476 405 F N -6.557 113.382 119.950 -0.018 0.000 2.693 405 F HA 0.366 4.895 4.527 0.003 0.000 0.309 405 F C -2.306 173.499 175.800 0.008 0.000 1.129 405 F CA -0.903 57.097 58.000 0.001 0.000 0.948 405 F CB 2.058 41.065 39.000 0.012 0.000 1.315 405 F HN 0.771 8.811 8.300 -0.433 0.000 0.447 406 T N 2.880 117.573 114.554 0.231 0.000 2.771 406 T HA 0.323 4.791 4.350 0.018 -0.107 0.281 406 T C -0.903 173.969 174.700 0.287 0.000 0.982 406 T CA -0.144 62.060 62.100 0.173 0.000 0.978 406 T CB 0.766 69.765 68.868 0.219 0.000 0.930 406 T HN 0.592 9.020 8.240 0.313 0.000 0.447 407 L N 6.574 127.927 121.223 0.218 0.000 2.313 407 L HA 0.022 4.533 4.340 0.285 0.000 0.282 407 L C -1.367 175.597 176.870 0.157 0.000 1.092 407 L CA -0.287 54.696 54.840 0.239 0.000 0.831 407 L CB 0.356 42.560 42.059 0.243 0.000 1.159 407 L HN 1.153 9.341 8.230 0.102 0.103 0.442 408 A N 6.344 129.211 122.820 0.078 0.000 2.366 408 A HA 0.382 4.507 4.320 -0.325 0.000 0.322 408 A C -1.720 175.806 177.584 -0.097 0.000 1.397 408 A CA -1.597 50.357 52.037 -0.137 0.000 0.984 408 A CB 0.306 19.219 19.000 -0.145 0.000 1.149 408 A HN 0.791 9.015 8.150 0.123 0.000 0.540 409 I N 5.831 126.336 120.570 -0.109 0.000 2.301 409 I HA 0.751 5.216 4.170 -0.006 -0.299 0.292 409 I C -0.859 175.211 176.117 -0.078 0.000 1.046 409 I CA -0.276 60.996 61.300 -0.048 0.000 1.282 409 I CB 0.964 38.953 38.000 -0.019 0.000 1.409 409 I HN 0.670 8.667 8.210 -0.171 0.110 0.484 410 V N 8.354 128.245 119.914 -0.038 0.000 2.555 410 V HA 0.783 5.108 4.120 -0.061 -0.242 0.302 410 V C -2.266 173.837 176.094 0.016 0.000 1.038 410 V CA -3.186 59.096 62.300 -0.031 0.000 0.887 410 V CB 4.230 36.033 31.823 -0.033 0.000 0.991 410 V HN 0.833 9.016 8.190 -0.012 0.000 0.434 411 E N 8.119 128.328 120.200 0.014 0.000 2.313 411 E HA 0.173 4.551 4.350 0.048 0.000 0.272 411 E C 0.537 177.185 176.600 0.079 0.000 1.038 411 E CA -1.048 55.376 56.400 0.040 0.000 0.863 411 E CB 2.176 31.891 29.700 0.024 0.000 1.060 411 E HN 0.538 8.782 8.360 -0.009 0.111 0.402 412 S N 4.040 119.813 115.700 0.122 0.000 2.507 412 S HA -0.250 4.413 4.470 0.320 0.000 0.235 412 S C 0.878 175.596 174.600 0.197 0.000 0.988 412 S CA 3.602 61.933 58.200 0.220 0.000 0.944 412 S CB -0.125 63.196 63.200 0.201 0.000 0.762 412 S HN 0.567 8.935 8.310 0.097 0.000 0.526 413 D N -2.289 118.177 120.400 0.110 0.000 2.269 413 D HA -0.057 4.652 4.640 0.115 0.000 0.220 413 D C 0.376 176.698 176.300 0.037 0.000 0.962 413 D CA 2.330 56.380 54.000 0.083 0.000 0.884 413 D CB 0.935 41.773 40.800 0.063 0.000 1.023 413 D HN 0.161 8.514 8.370 0.087 0.069 0.484 414 S N -6.055 109.652 115.700 0.012 0.000 2.140 414 S HA -0.045 4.398 4.470 -0.044 0.000 0.164 414 S C -0.816 173.769 174.600 -0.025 0.000 0.730 414 S CA 1.489 59.677 58.200 -0.019 0.000 1.748 414 S CB 0.318 63.511 63.200 -0.012 0.000 1.134 414 S HN -0.495 7.827 8.310 0.020 0.000 0.485 415 T N 7.051 121.597 114.554 -0.014 0.000 2.738 415 T HA 0.059 4.400 4.350 -0.016 0.000 0.293 415 T C -1.829 172.843 174.700 -0.046 0.000 0.913 415 T CA 1.361 63.450 62.100 -0.019 0.000 1.103 415 T CB 0.091 68.954 68.868 -0.008 0.000 0.880 415 T HN -0.157 8.082 8.240 -0.001 0.000 0.526 416 I N 8.747 129.275 120.570 -0.070 0.000 2.336 416 I HA 0.455 4.737 4.170 -0.164 -0.211 0.292 416 I C -0.243 175.776 176.117 -0.164 0.000 0.991 416 I CA -1.213 59.987 61.300 -0.166 0.000 1.227 416 I CB 1.044 38.892 38.000 -0.252 0.000 1.366 416 I HN 0.078 8.263 8.210 -0.041 0.000 0.466 417 V N 8.569 128.371 119.914 -0.187 0.000 2.376 417 V HA 0.235 4.368 4.120 0.021 0.000 0.287 417 V C -1.414 174.627 176.094 -0.088 0.000 1.015 417 V CA -1.225 61.034 62.300 -0.069 0.000 0.834 417 V CB 1.828 33.635 31.823 -0.026 0.000 1.001 417 V HN 1.060 9.006 8.190 -0.199 0.125 0.428 418 Y N 8.193 128.549 120.300 0.094 0.000 2.436 418 Y HA 0.187 5.017 4.550 0.130 -0.202 0.343 418 Y C -0.329 175.685 175.900 0.189 0.000 1.008 418 Y CA 0.113 58.287 58.100 0.125 0.000 1.241 418 Y CB 0.019 38.539 38.460 0.099 0.000 1.153 418 Y HN 0.395 8.846 8.280 0.286 0.000 0.521 419 Y N 7.978 128.357 120.300 0.132 0.000 2.334 419 Y HA 0.179 4.772 4.550 0.071 0.000 0.336 419 Y C -2.010 173.916 175.900 0.043 0.000 0.960 419 Y CA -1.878 56.264 58.100 0.071 0.000 1.164 419 Y CB 2.495 40.976 38.460 0.035 0.000 1.155 419 Y HN 1.088 9.439 8.280 0.309 0.115 0.478 420 K N 9.472 129.741 120.400 -0.219 0.000 2.276 420 K HA 0.067 4.287 4.320 -0.166 0.000 0.285 420 K C -1.786 174.497 176.600 -0.528 0.000 1.062 420 K CA -0.865 55.263 56.287 -0.264 0.000 0.918 420 K CB 0.511 32.938 32.500 -0.122 0.000 1.055 420 K HN 0.398 8.561 8.250 -0.145 0.000 0.477 421 L N 7.991 128.878 121.223 -0.560 0.000 2.341 421 L HA 0.480 4.482 4.340 -0.563 0.000 0.278 421 L C -2.044 174.476 176.870 -0.583 0.000 1.005 421 L CA -0.647 53.804 54.840 -0.648 0.000 0.818 421 L CB 2.995 44.596 42.059 -0.764 0.000 1.259 421 L HN 0.894 8.812 8.230 -0.519 0.000 0.418 422 T N 4.947 119.278 114.554 -0.372 0.000 2.932 422 T HA 0.169 4.386 4.350 -0.223 0.000 0.289 422 T C -1.089 173.519 174.700 -0.152 0.000 1.039 422 T CA -1.343 60.618 62.100 -0.230 0.000 1.024 422 T CB 2.187 70.964 68.868 -0.152 0.000 1.090 422 T HN -0.028 8.021 8.240 -0.318 0.000 0.496 423 D N 0.000 120.360 120.400 -0.067 0.000 6.856 423 D HA 0.000 4.651 4.640 0.017 0.000 0.175 423 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 423 D CB 0.000 40.809 40.800 0.015 0.000 0.688 423 D HN 0.000 8.341 8.370 -0.048 0.000 0.683