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 1oo9_1_B DATA FIRST_RESID 301 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGcEE 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 c HA 0.000 4.588 4.570 0.030 0.000 0.325 301 c C 0.000 174.109 174.090 0.032 0.000 1.270 301 c CA 0.000 56.347 56.329 0.030 0.000 1.963 301 c CB 0.000 42.538 42.510 0.046 0.000 2.134 302 T N 5.645 120.219 114.554 0.034 0.000 2.893 302 T HA 0.376 4.746 4.350 0.035 0.000 0.291 302 T C -0.853 173.873 174.700 0.043 0.000 1.028 302 T CA -0.292 61.828 62.100 0.034 0.000 0.995 302 T CB 1.341 70.224 68.868 0.025 0.000 1.051 302 T HN 0.114 8.374 8.240 0.033 0.000 0.470 303 c N 4.420 123.049 118.600 0.047 0.000 3.303 303 c HA 0.359 4.959 4.570 0.049 0.000 0.340 303 c C -1.376 172.748 174.090 0.057 0.000 1.274 303 c CA -0.925 55.436 56.329 0.054 0.000 1.234 303 c CB 1.801 44.351 42.510 0.066 0.000 1.532 303 c HN -0.012 8.245 8.230 0.045 0.000 0.483 304 V N 3.727 123.677 119.914 0.060 0.000 2.350 304 V HA 0.350 4.507 4.120 0.061 0.000 0.276 304 V C -1.317 174.826 176.094 0.082 0.000 1.028 304 V CA -2.411 59.928 62.300 0.065 0.000 0.860 304 V CB 0.825 32.682 31.823 0.057 0.000 0.990 304 V HN 0.132 8.357 8.190 0.058 0.000 0.453 305 P HA 0.269 4.761 4.420 0.120 0.000 0.271 305 P C -2.232 175.153 177.300 0.141 0.000 1.233 305 P CA -1.287 61.884 63.100 0.118 0.000 0.789 305 P CB -0.425 31.342 31.700 0.111 0.000 0.951 306 P HA 0.126 4.632 4.420 0.144 0.000 0.285 306 P C -1.227 176.204 177.300 0.217 0.000 1.269 306 P CA -0.921 62.285 63.100 0.176 0.000 0.844 306 P CB 1.886 33.684 31.700 0.163 0.000 1.094 307 H N 0.709 119.816 119.070 0.062 0.000 2.707 307 H HA 0.079 4.677 4.556 0.069 0.000 0.359 307 H C 0.203 175.476 175.328 -0.093 0.000 1.113 307 H CA -0.738 55.316 56.048 0.011 0.000 1.422 307 H CB 1.607 31.343 29.762 -0.043 0.000 1.443 307 H HN 0.200 8.614 8.280 0.224 0.000 0.591 308 P HA -0.321 3.617 4.420 -0.803 0.000 0.216 308 P C 0.734 177.533 177.300 -0.835 0.000 1.153 308 P CA 2.917 65.568 63.100 -0.748 0.000 0.858 308 P CB 0.311 31.447 31.700 -0.940 0.000 0.789 309 Q N -2.757 116.494 119.800 -0.915 0.000 2.050 309 Q HA -0.429 2.994 4.340 -1.528 0.000 0.202 309 Q C 1.651 177.515 176.000 -0.228 0.000 0.980 309 Q CA 4.099 59.402 55.803 -0.833 0.000 0.840 309 Q CB -0.582 27.920 28.738 -0.394 0.000 0.898 309 Q HN -0.145 7.731 8.270 -0.647 0.005 0.424 310 T N 0.018 114.521 114.554 -0.084 0.000 2.833 310 T HA -0.365 4.001 4.350 0.027 0.000 0.269 310 T C 1.519 176.237 174.700 0.029 0.000 1.054 310 T CA 3.299 65.406 62.100 0.011 0.000 1.135 310 T CB -0.537 68.357 68.868 0.044 0.000 0.869 310 T HN -0.060 8.143 8.240 -0.061 0.000 0.466 311 A N 1.992 124.817 122.820 0.008 0.000 1.908 311 A HA -0.278 4.096 4.320 0.089 0.000 0.218 311 A C 1.517 179.151 177.584 0.084 0.000 1.181 311 A CA 3.038 55.111 52.037 0.060 0.000 0.627 311 A CB -0.919 18.103 19.000 0.037 0.000 0.818 311 A HN 0.028 8.043 8.150 -0.059 0.100 0.445 312 F N -1.115 118.819 119.950 -0.025 0.000 2.128 312 F HA -0.373 4.235 4.527 0.136 0.000 0.295 312 F C 1.283 177.117 175.800 0.057 0.000 1.100 312 F CA 3.660 61.709 58.000 0.081 0.000 1.260 312 F CB 0.460 39.549 39.000 0.148 0.000 1.009 312 F HN -0.217 8.037 8.300 0.090 0.100 0.476 313 c N -1.886 116.849 118.600 0.225 0.000 2.462 313 c HA -0.395 4.285 4.570 0.182 0.000 0.278 313 c C 1.909 176.003 174.090 0.007 0.000 1.253 313 c CA 2.350 58.763 56.329 0.139 0.000 1.713 313 c CB -1.474 41.129 42.510 0.156 0.000 2.049 313 c HN 0.210 8.587 8.230 0.245 0.000 0.477 314 N N -1.721 116.985 118.700 0.011 0.000 2.457 314 N HA -0.216 4.523 4.740 -0.002 0.000 0.180 314 N C 0.109 175.599 175.510 -0.033 0.000 1.050 314 N CA 1.204 54.252 53.050 -0.003 0.000 0.906 314 N CB 0.065 38.563 38.487 0.019 0.000 0.968 314 N HN -0.069 8.332 8.380 0.035 0.000 0.445 315 S N 0.137 115.796 115.700 -0.069 0.000 2.614 315 S HA -0.057 4.384 4.470 -0.048 0.000 0.265 315 S C -0.370 174.152 174.600 -0.130 0.000 1.303 315 S CA 1.121 59.268 58.200 -0.089 0.000 1.000 315 S CB 0.908 64.046 63.200 -0.104 0.000 0.935 315 S HN -0.776 7.447 8.310 -0.080 0.039 0.551 316 D N 0.467 120.801 120.400 -0.109 0.000 2.323 316 D HA 0.116 4.689 4.640 -0.112 0.000 0.218 316 D C -1.155 175.051 176.300 -0.157 0.000 0.973 316 D CA 2.398 56.329 54.000 -0.114 0.000 0.890 316 D CB 1.700 42.453 40.800 -0.079 0.000 1.011 316 D HN 0.431 8.631 8.370 -0.083 0.121 0.499 317 L N -3.115 118.012 121.223 -0.160 0.000 2.431 317 L HA 0.285 4.567 4.340 -0.240 -0.086 0.266 317 L C -2.109 174.647 176.870 -0.190 0.000 0.978 317 L CA -0.312 54.411 54.840 -0.195 0.000 0.822 317 L CB 4.456 46.417 42.059 -0.164 0.000 1.310 317 L HN -0.018 8.136 8.230 -0.128 0.000 0.409 318 V N 4.070 123.859 119.914 -0.209 0.000 2.320 318 V HA 0.377 4.595 4.120 -0.126 -0.174 0.268 318 V C -1.497 174.532 176.094 -0.109 0.000 1.021 318 V CA -0.479 61.742 62.300 -0.132 0.000 0.813 318 V CB 0.403 32.177 31.823 -0.081 0.000 1.054 318 V HN 0.263 8.191 8.190 -0.247 0.114 0.444 319 I N 6.416 126.895 120.570 -0.152 0.000 2.918 319 I HA 0.313 4.413 4.170 -0.267 -0.090 0.316 319 I C -1.930 174.079 176.117 -0.181 0.000 1.001 319 I CA -1.857 59.320 61.300 -0.205 0.000 1.142 319 I CB 3.845 41.720 38.000 -0.207 0.000 1.356 319 I HN -0.086 8.038 8.210 -0.143 0.000 0.524 320 R N 1.925 122.270 120.500 -0.259 0.000 2.561 320 R HA 0.964 5.431 4.340 -0.140 -0.211 0.297 320 R C -1.979 174.184 176.300 -0.229 0.000 0.969 320 R CA -1.794 54.162 56.100 -0.241 0.000 0.879 320 R CB 3.222 33.276 30.300 -0.410 0.000 1.178 320 R HN 0.663 8.748 8.270 -0.310 0.000 0.445 321 A N 5.293 128.009 122.820 -0.174 0.000 2.536 321 A HA 0.696 5.008 4.320 -0.187 -0.104 0.293 321 A C -2.749 174.750 177.584 -0.141 0.000 1.119 321 A CA -0.832 51.083 52.037 -0.203 0.000 0.654 321 A CB 4.128 22.947 19.000 -0.301 0.000 1.291 321 A HN 0.699 8.789 8.150 -0.100 0.000 0.439 322 K N -2.524 117.776 120.400 -0.168 0.000 2.316 322 K HA 0.683 5.208 4.320 0.136 -0.123 0.251 322 K C -0.707 175.777 176.600 -0.193 0.000 0.934 322 K CA -1.863 54.397 56.287 -0.045 0.000 0.802 322 K CB 3.061 35.578 32.500 0.029 0.000 1.171 322 K HN -0.005 8.018 8.250 -0.197 0.109 0.426 323 F N 3.083 122.999 119.950 -0.057 0.000 2.434 323 F HA 0.038 4.475 4.527 -0.150 0.000 0.358 323 F C 0.183 175.993 175.800 0.018 0.000 1.136 323 F CA 1.916 59.852 58.000 -0.108 0.000 1.157 323 F CB -0.482 38.346 39.000 -0.287 0.000 1.167 323 F HN 0.745 9.239 8.300 0.324 0.000 0.539 324 V N 4.364 124.348 119.914 0.116 0.000 2.599 324 V HA -0.095 4.076 4.120 0.084 0.000 0.245 324 V C 0.293 176.453 176.094 0.111 0.000 1.046 324 V CA 1.050 63.395 62.300 0.077 0.000 1.065 324 V CB 0.790 32.598 31.823 -0.025 0.000 0.703 324 V HN 0.133 8.339 8.190 0.027 0.000 0.464 325 G N -1.971 106.922 108.800 0.155 0.000 2.605 325 G HA2 0.280 4.301 3.960 0.102 0.000 0.296 325 G HA3 0.280 4.299 3.960 0.099 0.000 0.296 325 G C -1.382 173.613 174.900 0.158 0.000 1.304 325 G CA -1.080 44.098 45.100 0.131 0.000 0.941 325 G HN -0.742 7.664 8.290 0.193 0.000 0.475 326 T N 0.827 115.417 114.554 0.061 0.000 2.898 326 T HA 0.082 4.438 4.350 0.011 0.000 0.301 326 T C -0.764 173.836 174.700 -0.167 0.000 1.049 326 T CA -2.441 59.644 62.100 -0.025 0.000 1.095 326 T CB -0.666 68.184 68.868 -0.030 0.000 0.976 326 T HN -0.077 8.191 8.240 0.048 0.000 0.539 327 P HA -0.168 4.020 4.420 -0.710 -0.194 0.265 327 P C -1.152 176.001 177.300 -0.246 0.000 1.193 327 P CA -0.108 62.678 63.100 -0.524 0.000 0.765 327 P CB 0.606 31.937 31.700 -0.615 0.000 0.823 328 E N 3.862 123.933 120.200 -0.214 0.000 2.308 328 E HA 0.263 4.552 4.350 -0.103 0.000 0.275 328 E C -1.600 174.922 176.600 -0.129 0.000 0.890 328 E CA -1.338 54.983 56.400 -0.130 0.000 0.754 328 E CB 4.040 33.685 29.700 -0.093 0.000 1.207 328 E HN -0.149 8.052 8.360 -0.265 0.000 0.426 329 V N 7.411 127.276 119.914 -0.081 0.000 2.421 329 V HA -0.084 4.157 4.120 -0.044 -0.147 0.271 329 V C 0.158 176.214 176.094 -0.063 0.000 1.031 329 V CA 0.811 63.080 62.300 -0.052 0.000 1.032 329 V CB -0.551 31.259 31.823 -0.022 0.000 1.009 329 V HN 0.418 8.568 8.190 -0.066 0.000 0.477 330 N N 8.382 127.036 118.700 -0.078 0.000 2.075 330 N HA -0.129 4.532 4.740 -0.131 0.000 0.192 330 N C 0.165 175.659 175.510 -0.027 0.000 1.081 330 N CA 1.369 54.362 53.050 -0.095 0.000 0.985 330 N CB 0.757 39.158 38.487 -0.144 0.000 1.154 330 N HN 0.185 8.522 8.380 -0.072 0.000 0.484 331 Q N -2.376 117.432 119.800 0.014 0.000 2.211 331 Q HA 0.147 4.492 4.340 0.008 0.000 0.231 331 Q C -1.325 174.707 176.000 0.054 0.000 0.865 331 Q CA 0.334 56.151 55.803 0.023 0.000 0.997 331 Q CB 0.152 28.898 28.738 0.013 0.000 1.101 331 Q HN 0.083 8.378 8.270 0.042 0.000 0.468 332 T N 1.554 116.156 114.554 0.081 0.000 3.097 332 T HA 0.192 4.591 4.350 0.081 0.000 0.332 332 T C -0.478 174.280 174.700 0.096 0.000 1.269 332 T CA -0.707 61.459 62.100 0.111 0.000 1.076 332 T CB 1.722 70.713 68.868 0.205 0.000 1.209 332 T HN -0.722 7.477 8.240 0.073 0.085 0.474 333 T N 4.277 118.866 114.554 0.059 0.000 2.962 333 T HA -0.085 4.279 4.350 0.023 0.000 0.270 333 T C 0.310 175.018 174.700 0.013 0.000 1.088 333 T CA 2.283 64.400 62.100 0.028 0.000 1.127 333 T CB -0.016 68.859 68.868 0.011 0.000 0.883 333 T HN 0.311 8.583 8.240 0.054 0.000 0.493 334 L N -3.669 117.562 121.223 0.014 0.000 2.156 334 L HA -0.155 4.093 4.340 -0.153 0.000 0.208 334 L C -1.215 175.495 176.870 -0.268 0.000 1.095 334 L CA 1.453 56.210 54.840 -0.139 0.000 0.770 334 L CB 0.178 42.132 42.059 -0.175 0.000 0.914 334 L HN -0.391 7.831 8.230 0.062 0.045 0.439 335 Y N -5.523 114.832 120.300 0.091 0.000 2.485 335 Y HA 0.343 5.139 4.550 0.115 -0.178 0.345 335 Y C -1.104 174.825 175.900 0.049 0.000 0.998 335 Y CA -1.246 56.923 58.100 0.116 0.000 1.059 335 Y CB 3.319 41.907 38.460 0.214 0.000 1.234 335 Y HN -0.932 7.522 8.280 0.291 0.000 0.461 336 Q N -0.165 119.741 119.800 0.176 0.000 2.306 336 Q HA 0.434 4.860 4.340 -0.044 -0.112 0.265 336 Q C -1.462 174.490 176.000 -0.079 0.000 1.022 336 Q CA -1.251 54.551 55.803 -0.002 0.000 0.853 336 Q CB 4.349 33.062 28.738 -0.043 0.000 1.327 336 Q HN 0.685 9.097 8.270 0.236 0.000 0.449 337 R N -0.704 119.639 120.500 -0.262 0.000 2.750 337 R HA 0.765 5.159 4.340 -0.173 -0.158 0.281 337 R C -1.570 174.643 176.300 -0.145 0.000 0.972 337 R CA -2.155 53.750 56.100 -0.325 0.000 0.912 337 R CB 3.670 33.435 30.300 -0.892 0.000 1.187 337 R HN 0.392 8.507 8.270 -0.258 0.000 0.464 338 Y N 0.318 120.640 120.300 0.038 0.000 2.352 338 Y HA 0.243 4.873 4.550 0.133 0.000 0.339 338 Y C -0.710 175.271 175.900 0.136 0.000 0.992 338 Y CA -1.518 56.667 58.100 0.141 0.000 1.100 338 Y CB 2.673 41.287 38.460 0.257 0.000 1.192 338 Y HN 0.442 8.937 8.280 0.359 0.000 0.458 339 E N 4.337 124.662 120.200 0.207 0.000 2.316 339 E HA 0.410 4.501 4.350 -0.731 -0.180 0.275 339 E C -0.717 175.771 176.600 -0.187 0.000 1.029 339 E CA -0.626 55.637 56.400 -0.229 0.000 0.871 339 E CB 1.132 30.704 29.700 -0.213 0.000 1.022 339 E HN 0.467 8.964 8.360 0.228 0.000 0.418 340 I N -0.712 119.651 120.570 -0.344 0.000 2.730 340 I HA 0.837 4.981 4.170 -0.289 -0.147 0.298 340 I C -2.086 173.854 176.117 -0.293 0.000 1.089 340 I CA -2.418 58.684 61.300 -0.331 0.000 1.041 340 I CB 3.775 41.510 38.000 -0.442 0.000 1.235 340 I HN 0.610 8.392 8.210 -0.500 0.128 0.423 341 K N 3.076 123.332 120.400 -0.239 0.000 2.347 341 K HA 0.403 4.611 4.320 -0.186 0.000 0.262 341 K C -1.313 175.174 176.600 -0.188 0.000 1.052 341 K CA -2.132 54.044 56.287 -0.185 0.000 0.946 341 K CB 0.449 32.873 32.500 -0.127 0.000 1.220 341 K HN 0.504 8.502 8.250 -0.243 0.107 0.450 342 M N 9.889 129.375 119.600 -0.190 0.000 2.251 342 M HA 0.083 4.569 4.480 -0.214 -0.133 0.346 342 M C -0.551 175.645 176.300 -0.174 0.000 1.499 342 M CA 0.839 56.024 55.300 -0.192 0.000 1.128 342 M CB 0.573 33.062 32.600 -0.186 0.000 1.809 342 M HN 0.692 8.869 8.290 -0.187 0.000 0.464 343 T N 6.677 121.113 114.554 -0.196 0.000 3.246 343 T HA 0.099 4.357 4.350 -0.153 0.000 0.231 343 T C 0.161 174.720 174.700 -0.234 0.000 0.986 343 T CA 0.541 62.526 62.100 -0.192 0.000 1.340 343 T CB 0.436 69.189 68.868 -0.192 0.000 1.063 343 T HN 0.780 8.781 8.240 -0.215 0.111 0.427 344 K N 0.808 121.003 120.400 -0.341 0.000 2.138 344 K HA 0.279 4.397 4.320 -0.338 0.000 0.263 344 K C -1.829 174.443 176.600 -0.546 0.000 0.965 344 K CA -1.416 54.591 56.287 -0.466 0.000 0.868 344 K CB 1.997 34.102 32.500 -0.658 0.000 1.083 344 K HN 0.050 8.083 8.250 -0.360 0.000 0.443 345 M N 4.525 123.835 119.600 -0.483 0.000 2.078 345 M HA 0.250 4.465 4.480 -0.441 0.000 0.320 345 M C -1.170 174.856 176.300 -0.456 0.000 0.969 345 M CA -0.086 54.936 55.300 -0.463 0.000 0.929 345 M CB 1.122 33.472 32.600 -0.417 0.000 1.504 345 M HN 0.272 8.352 8.290 -0.350 0.000 0.419 346 Y N 5.022 125.255 120.300 -0.111 0.000 2.517 346 Y HA -0.082 4.570 4.550 0.171 0.000 0.281 346 Y C -0.772 175.156 175.900 0.047 0.000 1.125 346 Y CA 1.234 59.379 58.100 0.075 0.000 1.283 346 Y CB 0.779 39.367 38.460 0.213 0.000 1.042 346 Y HN 0.849 8.889 8.280 -0.260 0.084 0.547 347 K N -2.884 117.425 120.400 -0.152 0.000 2.568 347 K HA 0.087 4.317 4.320 -0.150 0.000 0.273 347 K C -1.374 174.959 176.600 -0.444 0.000 0.951 347 K CA -0.044 56.088 56.287 -0.258 0.000 0.854 347 K CB 3.292 35.605 32.500 -0.313 0.000 1.424 347 K HN -0.603 7.494 8.250 -0.255 0.000 0.427 348 G N 0.825 109.410 108.800 -0.358 0.000 2.145 348 G HA2 -0.248 3.661 3.960 -0.157 0.000 0.176 348 G HA3 -0.248 3.573 3.960 -0.280 -0.029 0.176 348 G C -0.669 174.069 174.900 -0.270 0.000 1.013 348 G CA 0.217 45.152 45.100 -0.274 0.000 0.689 348 G HN 0.333 8.499 8.290 -0.208 0.000 0.506 349 F N -1.891 118.050 119.950 -0.015 0.000 2.664 349 F HA -0.155 4.358 4.527 -0.023 0.000 0.297 349 F C 0.889 176.681 175.800 -0.014 0.000 1.164 349 F CA 0.612 58.604 58.000 -0.014 0.000 1.472 349 F CB -0.025 38.975 39.000 -0.000 0.000 1.108 349 F HN -0.356 7.880 8.300 -0.106 0.000 0.596 350 Q N -0.780 119.080 119.800 0.099 0.000 2.294 350 Q HA -0.015 4.368 4.340 0.072 0.000 0.256 350 Q C -1.084 174.926 176.000 0.015 0.000 0.907 350 Q CA -0.011 55.825 55.803 0.055 0.000 0.954 350 Q CB -1.920 26.838 28.738 0.035 0.000 1.102 350 Q HN -0.164 8.048 8.270 0.047 0.086 0.429 351 A N -2.662 120.164 122.820 0.010 0.000 2.584 351 A HA 0.063 4.379 4.320 -0.007 0.000 0.220 351 A C -0.846 176.733 177.584 -0.008 0.000 1.182 351 A CA 0.123 52.151 52.037 -0.015 0.000 1.043 351 A CB 1.002 19.972 19.000 -0.051 0.000 1.164 351 A HN -0.261 7.752 8.150 0.033 0.157 0.506 352 L N -3.904 117.341 121.223 0.037 0.000 4.782 352 L HA -0.539 3.891 4.340 0.150 0.000 0.053 352 L C 1.782 178.661 176.870 0.016 0.000 3.426 352 L CA 2.358 57.235 54.840 0.062 0.000 1.357 352 L CB -1.721 40.364 42.059 0.044 0.000 3.081 352 L HN -0.610 7.668 8.230 0.079 0.000 0.912 353 G N -3.147 105.648 108.800 -0.008 0.000 2.399 353 G HA2 -0.431 3.497 3.960 -0.053 0.000 0.216 353 G HA3 -0.431 3.481 3.960 -0.080 0.000 0.216 353 G C 0.335 175.211 174.900 -0.039 0.000 1.096 353 G CA 0.637 45.710 45.100 -0.044 0.000 0.650 353 G HN -0.025 8.263 8.290 -0.003 0.000 0.512 354 D N 0.606 121.006 120.400 -0.000 0.000 3.844 354 D HA -0.465 4.198 4.640 0.039 0.000 0.433 354 D C -1.152 175.125 176.300 -0.038 0.000 1.184 354 D CA 2.628 56.629 54.000 0.002 0.000 1.452 354 D CB -1.531 39.271 40.800 0.003 0.000 0.602 354 D HN 0.329 8.624 8.370 0.036 0.096 0.725 355 A N -3.906 118.882 122.820 -0.055 0.000 2.726 355 A HA 0.347 4.743 4.320 -0.095 -0.133 0.192 355 A C -2.006 175.528 177.584 -0.083 0.000 1.412 355 A CA 0.120 52.112 52.037 -0.076 0.000 1.073 355 A CB 2.286 21.248 19.000 -0.063 0.000 1.331 355 A HN -0.130 7.965 8.150 -0.044 0.029 0.537 356 A N -3.169 119.608 122.820 -0.072 0.000 3.224 356 A HA 0.182 4.442 4.320 -0.101 0.000 0.198 356 A C -1.962 175.587 177.584 -0.057 0.000 1.080 356 A CA 0.411 52.402 52.037 -0.077 0.000 1.184 356 A CB 0.061 19.020 19.000 -0.068 0.000 1.277 356 A HN -0.460 7.655 8.150 -0.058 0.000 0.680 357 D N -0.886 119.483 120.400 -0.052 0.000 2.379 357 D HA 0.068 4.699 4.640 -0.015 0.000 0.218 357 D C -0.023 176.264 176.300 -0.022 0.000 1.006 357 D CA 0.962 54.946 54.000 -0.027 0.000 0.893 357 D CB 1.987 42.775 40.800 -0.019 0.000 1.019 357 D HN -0.197 8.135 8.370 -0.063 0.000 0.503 358 I N 1.752 122.291 120.570 -0.051 0.000 2.291 358 I HA -0.016 4.160 4.170 0.010 0.000 0.290 358 I C -1.232 174.825 176.117 -0.099 0.000 1.050 358 I CA -0.062 61.211 61.300 -0.045 0.000 1.245 358 I CB -0.389 37.566 38.000 -0.073 0.000 1.405 358 I HN -0.167 7.999 8.210 -0.073 0.000 0.478 359 R N 3.582 124.020 120.500 -0.103 0.000 2.476 359 R HA 0.241 4.558 4.340 -0.325 -0.172 0.276 359 R C -1.175 174.744 176.300 -0.636 0.000 0.941 359 R CA -0.683 55.206 56.100 -0.352 0.000 1.088 359 R CB 1.674 31.735 30.300 -0.399 0.000 1.216 359 R HN 0.215 8.497 8.270 0.020 0.000 0.533 360 F N -2.534 117.409 119.950 -0.012 0.000 2.581 360 F HA 0.730 5.435 4.527 -0.066 -0.217 0.311 360 F C -1.932 173.887 175.800 0.032 0.000 1.113 360 F CA -1.044 56.940 58.000 -0.026 0.000 0.935 360 F CB 4.088 43.063 39.000 -0.041 0.000 1.232 360 F HN -0.687 7.677 8.300 0.107 0.000 0.445 361 V N 1.569 121.589 119.914 0.177 0.000 2.409 361 V HA 0.440 4.808 4.120 0.192 -0.133 0.291 361 V C -2.280 173.914 176.094 0.167 0.000 1.020 361 V CA -2.493 59.900 62.300 0.155 0.000 0.848 361 V CB 3.108 34.935 31.823 0.008 0.000 0.990 361 V HN 0.477 8.775 8.190 0.180 0.000 0.430 362 Y N 8.694 128.951 120.300 -0.072 0.000 2.403 362 Y HA 0.767 5.476 4.550 0.032 -0.140 0.323 362 Y C -0.562 175.322 175.900 -0.027 0.000 1.226 362 Y CA -1.375 56.633 58.100 -0.153 0.000 1.235 362 Y CB 2.775 40.840 38.460 -0.658 0.000 1.248 362 Y HN 1.232 9.602 8.280 0.326 0.106 0.489 363 T N -0.512 114.245 114.554 0.338 0.000 2.830 363 T HA 0.625 5.378 4.350 0.428 -0.147 0.322 363 T C -2.478 172.509 174.700 0.478 0.000 1.501 363 T CA -3.236 59.116 62.100 0.421 0.000 1.036 363 T CB 2.037 71.153 68.868 0.413 0.000 1.379 363 T HN 0.330 8.783 8.240 0.354 0.000 0.493 364 P HA 0.002 4.391 4.420 -0.256 -0.122 0.269 364 P C -0.344 176.995 177.300 0.064 0.000 1.211 364 P CA 0.476 63.608 63.100 0.054 0.000 0.781 364 P CB 0.563 32.278 31.700 0.025 0.000 0.877 365 A N 0.240 123.035 122.820 -0.041 0.000 1.972 365 A HA -0.195 4.145 4.320 0.033 0.000 0.219 365 A C -0.606 176.987 177.584 0.015 0.000 1.169 365 A CA 2.242 54.277 52.037 -0.004 0.000 0.635 365 A CB 0.399 19.379 19.000 -0.034 0.000 0.810 365 A HN 0.328 8.311 8.150 -0.167 0.067 0.446 366 M N -5.434 114.170 119.600 0.007 0.000 2.393 366 M HA 0.300 4.792 4.480 0.020 0.000 0.299 366 M C 0.300 176.616 176.300 0.026 0.000 1.103 366 M CA -0.848 54.459 55.300 0.012 0.000 0.910 366 M CB 3.171 35.764 32.600 -0.011 0.000 1.659 366 M HN -0.785 7.475 8.290 -0.014 0.022 0.445 367 E N 4.152 124.367 120.200 0.024 0.000 2.086 367 E HA -0.408 4.222 4.350 0.065 -0.242 0.200 367 E C 1.922 178.532 176.600 0.017 0.000 1.012 367 E CA 3.430 59.845 56.400 0.025 0.000 0.812 367 E CB -0.577 29.105 29.700 -0.030 0.000 0.743 367 E HN 0.734 9.100 8.360 0.009 0.000 0.453 368 S N -2.620 113.077 115.700 -0.003 0.000 2.407 368 S HA -0.267 4.200 4.470 -0.004 0.000 0.235 368 S C 0.975 175.580 174.600 0.008 0.000 1.036 368 S CA 2.483 60.681 58.200 -0.003 0.000 1.013 368 S CB -0.477 62.715 63.200 -0.013 0.000 0.820 368 S HN -0.023 8.278 8.310 -0.015 0.000 0.476 369 V N -0.716 119.204 119.914 0.010 0.000 3.170 369 V HA -0.024 4.105 4.120 0.015 0.000 0.354 369 V C -0.649 175.468 176.094 0.039 0.000 1.350 369 V CA -0.206 62.102 62.300 0.013 0.000 1.244 369 V CB 0.411 32.226 31.823 -0.013 0.000 1.222 369 V HN -0.471 7.576 8.190 0.009 0.149 0.478 370 c N -6.169 112.467 118.600 0.061 0.000 5.274 370 c HA -0.211 4.440 4.570 0.097 -0.023 0.221 370 c C 0.654 174.835 174.090 0.151 0.000 1.144 370 c CA 0.129 56.519 56.329 0.102 0.000 1.319 370 c CB -3.346 39.228 42.510 0.106 0.000 1.897 370 c HN 0.501 8.570 8.230 0.049 0.190 0.648 371 G N -0.723 108.162 108.800 0.142 0.000 2.380 371 G HA2 -0.091 4.019 3.960 0.248 0.000 0.242 371 G HA3 -0.091 4.072 3.960 0.180 -0.095 0.242 371 G C -1.614 173.444 174.900 0.264 0.000 1.298 371 G CA 0.120 45.346 45.100 0.209 0.000 0.878 371 G HN -0.599 7.750 8.290 0.097 0.000 0.542 372 Y N 6.707 127.131 120.300 0.208 0.000 2.309 372 Y HA -0.002 4.639 4.550 0.152 0.000 0.327 372 Y C -2.085 173.970 175.900 0.258 0.000 1.172 372 Y CA 0.266 58.472 58.100 0.177 0.000 1.280 372 Y CB 1.998 40.512 38.460 0.090 0.000 1.234 372 Y HN 0.546 9.097 8.280 0.451 0.000 0.512 373 F N 10.154 129.649 119.950 -0.759 0.000 2.382 373 F HA 0.463 4.898 4.527 -0.153 0.000 0.361 373 F C -1.957 173.383 175.800 -0.768 0.000 1.109 373 F CA -1.861 55.831 58.000 -0.513 0.000 1.031 373 F CB 1.067 39.905 39.000 -0.271 0.000 1.234 373 F HN 0.458 8.329 8.300 -0.715 0.000 0.445 374 H N 8.277 126.636 119.070 -1.184 0.000 2.552 374 H HA 0.181 4.195 4.556 -0.903 0.000 0.311 374 H C -0.712 174.098 175.328 -0.864 0.000 1.071 374 H CA -0.077 55.350 56.048 -1.035 0.000 1.307 374 H CB 0.992 29.966 29.762 -1.313 0.000 1.416 374 H HN -0.150 7.725 8.280 -0.675 0.000 0.464 375 R N 7.467 127.387 120.500 -0.968 0.000 2.644 375 R HA 0.206 4.155 4.340 -0.651 0.000 0.271 375 R C -1.792 174.234 176.300 -0.457 0.000 1.687 375 R CA -0.494 55.228 56.100 -0.630 0.000 1.655 375 R CB 0.957 31.117 30.300 -0.234 0.000 1.285 375 R HN 0.318 8.144 8.270 -0.741 0.000 0.643 376 S N -0.126 115.239 115.700 -0.558 0.000 2.578 376 S HA 0.309 4.750 4.470 -0.047 0.000 0.301 376 S C 0.217 174.867 174.600 0.084 0.000 1.091 376 S CA -0.698 57.449 58.200 -0.088 0.000 1.032 376 S CB 1.787 65.112 63.200 0.208 0.000 1.064 376 S HN -0.075 7.647 8.310 -0.980 0.000 0.508 377 H N 0.853 119.925 119.070 0.004 0.000 2.403 377 H HA -0.011 4.545 4.556 0.001 0.000 0.298 377 H C 0.322 175.682 175.328 0.052 0.000 1.059 377 H CA -0.009 56.051 56.048 0.020 0.000 1.363 377 H CB 0.216 29.990 29.762 0.020 0.000 1.410 377 H HN 0.374 8.859 8.280 0.342 0.000 0.528 378 N N -0.545 118.178 118.700 0.039 0.000 2.457 378 N HA 0.029 4.741 4.740 -0.047 0.000 0.250 378 N C 0.627 176.213 175.510 0.126 0.000 0.982 378 N CA -0.850 52.181 53.050 -0.031 0.000 0.941 378 N CB 0.568 38.952 38.487 -0.172 0.000 1.120 378 N HN -0.109 8.414 8.380 0.239 0.000 0.505 379 R N 4.832 125.404 120.500 0.120 0.000 2.237 379 R HA -0.140 4.356 4.340 0.260 0.000 0.219 379 R C 0.689 177.080 176.300 0.151 0.000 1.080 379 R CA 1.601 57.803 56.100 0.170 0.000 0.995 379 R CB -0.198 30.177 30.300 0.124 0.000 0.875 379 R HN 0.518 8.834 8.270 0.076 0.000 0.462 380 S N -2.661 113.096 115.700 0.096 0.000 2.561 380 S HA -0.004 4.505 4.470 0.064 0.000 0.225 380 S C -0.244 174.411 174.600 0.091 0.000 0.977 380 S CA 0.457 58.700 58.200 0.071 0.000 0.926 380 S CB 0.419 63.640 63.200 0.034 0.000 0.769 380 S HN -0.321 8.208 8.310 0.069 -0.177 0.533 381 E N 2.493 122.780 120.200 0.144 0.000 2.413 381 E HA -0.157 4.236 4.350 0.073 0.000 0.263 381 E C -1.372 175.329 176.600 0.168 0.000 1.015 381 E CA 0.545 57.027 56.400 0.138 0.000 0.916 381 E CB 1.063 30.875 29.700 0.186 0.000 0.947 381 E HN -0.803 7.580 8.360 0.168 0.078 0.440 382 E N 2.389 122.616 120.200 0.044 0.000 2.204 382 E HA 0.415 5.010 4.350 0.142 -0.160 0.276 382 E C -0.299 176.261 176.600 -0.066 0.000 0.974 382 E CA -0.979 55.454 56.400 0.055 0.000 0.815 382 E CB 1.829 31.531 29.700 0.004 0.000 1.119 382 E HN 0.066 8.434 8.360 0.013 0.000 0.393 383 F N 1.516 121.523 119.950 0.095 0.000 2.579 383 F HA 0.394 5.192 4.527 0.233 -0.132 0.324 383 F C -1.464 174.392 175.800 0.094 0.000 1.058 383 F CA -1.057 57.028 58.000 0.141 0.000 0.944 383 F CB 4.643 43.721 39.000 0.131 0.000 1.245 383 F HN 0.886 9.353 8.300 0.278 0.000 0.477 384 L N 2.075 123.520 121.223 0.371 0.000 2.276 384 L HA 0.536 5.083 4.340 0.122 -0.134 0.286 384 L C -2.023 174.966 176.870 0.197 0.000 1.024 384 L CA -1.331 53.650 54.840 0.234 0.000 0.826 384 L CB 1.388 43.619 42.059 0.286 0.000 1.211 384 L HN 0.678 9.176 8.230 0.447 0.000 0.422 385 I N 6.716 127.313 120.570 0.045 0.000 2.355 385 I HA 0.323 4.642 4.170 0.038 -0.126 0.288 385 I C -2.238 173.864 176.117 -0.026 0.000 0.999 385 I CA -1.148 60.147 61.300 -0.008 0.000 1.163 385 I CB 1.880 39.801 38.000 -0.131 0.000 1.316 385 I HN -0.015 8.187 8.210 -0.014 0.000 0.454 386 A N 7.872 130.714 122.820 0.037 0.000 2.256 386 A HA 0.794 5.233 4.320 -0.061 -0.155 0.317 386 A C -1.473 176.112 177.584 0.003 0.000 1.318 386 A CA -1.766 50.273 52.037 0.002 0.000 0.894 386 A CB 1.642 20.681 19.000 0.065 0.000 1.165 386 A HN -0.018 8.203 8.150 0.118 0.000 0.525 387 G N 1.855 110.634 108.800 -0.035 0.000 2.733 387 G HA2 0.571 4.542 3.960 0.018 0.000 0.288 387 G HA3 0.571 4.607 3.960 -0.004 -0.078 0.288 387 G C -2.358 172.531 174.900 -0.018 0.000 1.373 387 G CA -0.977 44.118 45.100 -0.008 0.000 0.895 387 G HN 0.605 8.854 8.290 -0.069 0.000 0.479 388 K N -1.822 118.587 120.400 0.014 0.000 2.132 388 K HA 0.532 4.982 4.320 -0.035 -0.151 0.241 388 K C -1.155 175.440 176.600 -0.008 0.000 1.000 388 K CA -2.108 54.171 56.287 -0.012 0.000 0.911 388 K CB 3.245 35.734 32.500 -0.017 0.000 1.093 388 K HN -0.256 8.025 8.250 0.051 0.000 0.460 389 L N 0.265 121.460 121.223 -0.047 0.000 2.366 389 L HA 0.553 5.132 4.340 -0.001 -0.240 0.266 389 L C -1.046 175.755 176.870 -0.114 0.000 1.010 389 L CA -1.287 53.523 54.840 -0.050 0.000 0.879 389 L CB 0.928 42.955 42.059 -0.053 0.000 1.228 389 L HN 0.057 8.514 8.230 -0.060 -0.263 0.439 390 Q N 4.452 124.126 119.800 -0.210 0.000 2.279 390 Q HA 0.038 4.238 4.340 -0.233 0.000 0.256 390 Q C -0.194 175.690 176.000 -0.193 0.000 0.937 390 Q CA 0.127 55.745 55.803 -0.309 0.000 0.933 390 Q CB 1.392 29.701 28.738 -0.714 0.000 1.189 390 Q HN 0.101 8.280 8.270 -0.152 0.000 0.417 391 D N 5.088 125.404 120.400 -0.140 0.000 3.935 391 D HA -0.372 4.217 4.640 -0.085 0.000 0.149 391 D C -0.594 175.655 176.300 -0.086 0.000 0.932 391 D CA 2.039 55.976 54.000 -0.106 0.000 1.083 391 D CB -0.913 39.814 40.800 -0.122 0.000 0.549 391 D HN 0.506 8.798 8.370 -0.131 0.000 0.577 392 G N 0.293 109.044 108.800 -0.082 0.000 3.774 392 G HA2 0.235 4.164 3.960 -0.051 0.000 0.287 392 G HA3 0.235 4.167 3.960 -0.046 0.000 0.287 392 G C -1.170 173.696 174.900 -0.056 0.000 1.030 392 G CA -0.180 44.885 45.100 -0.058 0.000 0.824 392 G HN 0.209 8.440 8.290 -0.099 0.000 0.518 393 L N 0.696 121.868 121.223 -0.085 0.000 2.317 393 L HA 0.294 4.608 4.340 -0.043 0.000 0.281 393 L C -1.788 175.116 176.870 0.057 0.000 1.024 393 L CA -1.326 53.458 54.840 -0.094 0.000 0.810 393 L CB 2.077 43.877 42.059 -0.432 0.000 1.240 393 L HN -0.255 7.736 8.230 -0.103 0.178 0.427 394 L N 3.030 124.301 121.223 0.079 0.000 2.361 394 L HA 0.279 4.869 4.340 0.085 -0.200 0.278 394 L C -1.529 175.430 176.870 0.147 0.000 1.113 394 L CA -0.520 54.381 54.840 0.103 0.000 0.849 394 L CB 0.519 42.605 42.059 0.045 0.000 1.155 394 L HN 0.610 8.892 8.230 0.086 0.000 0.452 395 H N 7.040 126.120 119.070 0.017 0.000 2.569 395 H HA 0.878 5.742 4.556 0.151 -0.218 0.357 395 H C -1.219 174.148 175.328 0.064 0.000 1.153 395 H CA -1.425 54.665 56.048 0.069 0.000 1.193 395 H CB 3.785 33.563 29.762 0.028 0.000 1.602 395 H HN 0.784 9.097 8.280 0.232 0.106 0.523 396 I N 0.483 121.170 120.570 0.196 0.000 2.969 396 I HA 0.356 4.573 4.170 0.079 0.000 0.307 396 I C -2.006 174.222 176.117 0.185 0.000 1.149 396 I CA -2.259 59.105 61.300 0.106 0.000 1.008 396 I CB 3.816 41.794 38.000 -0.038 0.000 1.232 396 I HN 0.706 9.054 8.210 0.230 0.000 0.435 397 T N 1.630 116.281 114.554 0.162 0.000 2.778 397 T HA 0.659 5.261 4.350 0.264 -0.093 0.293 397 T C 1.043 175.886 174.700 0.239 0.000 1.144 397 T CA -1.740 60.490 62.100 0.216 0.000 1.010 397 T CB 2.627 71.604 68.868 0.182 0.000 1.325 397 T HN 0.168 8.469 8.240 0.101 0.000 0.515 398 T N 2.731 117.429 114.554 0.239 0.000 2.778 398 T HA -0.219 4.331 4.350 0.333 0.000 0.269 398 T C 0.542 175.361 174.700 0.199 0.000 1.050 398 T CA 3.383 65.626 62.100 0.239 0.000 1.137 398 T CB -0.408 68.551 68.868 0.153 0.000 0.860 398 T HN 0.279 8.643 8.240 0.207 0.000 0.468 399 c N -2.212 116.480 118.600 0.153 0.000 2.590 399 c HA 0.053 4.695 4.570 0.120 0.000 0.272 399 c C 0.122 174.287 174.090 0.126 0.000 1.338 399 c CA -1.061 55.344 56.329 0.127 0.000 1.746 399 c CB -0.063 42.514 42.510 0.111 0.000 2.020 399 c HN -0.781 7.507 8.230 0.149 0.032 0.531 400 S N 1.759 117.527 115.700 0.113 0.000 2.599 400 S HA -0.275 4.271 4.470 0.126 0.000 0.303 400 S C -0.680 173.982 174.600 0.105 0.000 1.267 400 S CA 1.014 59.272 58.200 0.096 0.000 1.055 400 S CB 0.427 63.640 63.200 0.021 0.000 0.790 400 S HN -0.852 7.423 8.310 0.121 0.107 0.500 401 F N 7.733 127.711 119.950 0.047 0.000 2.487 401 F HA -0.117 4.473 4.527 0.106 0.000 0.364 401 F C -2.114 173.719 175.800 0.056 0.000 1.126 401 F CA 1.035 59.086 58.000 0.085 0.000 1.135 401 F CB 0.240 39.322 39.000 0.137 0.000 1.127 401 F HN 0.455 8.943 8.300 0.314 0.000 0.559 402 V N 9.217 129.036 119.914 -0.158 0.000 2.524 402 V HA 0.806 5.290 4.120 0.146 -0.277 0.297 402 V C -1.597 174.511 176.094 0.023 0.000 1.035 402 V CA -1.448 60.845 62.300 -0.011 0.000 0.867 402 V CB 3.036 34.733 31.823 -0.209 0.000 1.004 402 V HN -0.349 7.668 8.190 -0.288 0.000 0.426 403 A N 6.918 129.865 122.820 0.212 0.000 2.549 403 A HA 0.568 5.040 4.320 0.253 0.000 0.297 403 A C -3.218 174.511 177.584 0.242 0.000 1.061 403 A CA -2.426 49.732 52.037 0.201 0.000 0.690 403 A CB 2.524 21.502 19.000 -0.037 0.000 1.287 403 A HN 0.038 8.393 8.150 0.343 0.000 0.402 404 P HA 0.015 3.904 4.420 -1.083 -0.119 0.268 404 P C 0.605 177.892 177.300 -0.022 0.000 1.204 404 P CA -0.491 62.317 63.100 -0.488 0.000 0.768 404 P CB 0.432 31.794 31.700 -0.564 0.000 0.842 405 W N 6.259 127.478 121.300 -0.135 0.000 2.305 405 W HA -0.454 4.258 4.660 0.088 0.000 0.308 405 W C 1.035 177.564 176.519 0.016 0.000 1.226 405 W CA 3.768 61.119 57.345 0.010 0.000 1.253 405 W CB 0.020 29.496 29.460 0.026 0.000 1.146 405 W HN 0.712 8.839 8.180 0.114 0.122 0.507 406 N N -2.721 116.033 118.700 0.089 0.000 2.364 406 N HA -0.311 4.396 4.740 -0.056 0.000 0.183 406 N C 1.627 177.102 175.510 -0.059 0.000 1.022 406 N CA 2.749 55.791 53.050 -0.012 0.000 0.883 406 N CB -0.404 38.106 38.487 0.039 0.000 0.965 406 N HN 0.125 8.574 8.380 0.130 0.009 0.438 407 S N -0.945 114.728 115.700 -0.045 0.000 2.501 407 S HA -0.096 4.358 4.470 -0.026 0.000 0.220 407 S C 0.450 175.026 174.600 -0.040 0.000 0.997 407 S CA 0.470 58.653 58.200 -0.029 0.000 0.919 407 S CB 0.528 63.727 63.200 -0.002 0.000 0.778 407 S HN -0.398 7.721 8.310 -0.031 0.172 0.523 408 L N 3.577 124.750 121.223 -0.083 0.000 2.455 408 L HA -0.089 4.370 4.340 0.002 -0.117 0.272 408 L C 0.623 177.390 176.870 -0.172 0.000 1.174 408 L CA 0.189 54.966 54.840 -0.104 0.000 0.869 408 L CB 0.175 42.125 42.059 -0.182 0.000 1.130 408 L HN -0.731 7.274 8.230 -0.107 0.160 0.474 409 S N 4.220 119.855 115.700 -0.107 0.000 2.580 409 S HA -0.084 4.325 4.470 -0.101 0.000 0.266 409 S C 1.258 175.753 174.600 -0.174 0.000 1.354 409 S CA -0.264 57.867 58.200 -0.115 0.000 1.008 409 S CB 1.211 64.365 63.200 -0.075 0.000 0.898 409 S HN -0.048 8.491 8.310 -0.052 -0.260 0.555 410 L N 1.750 122.885 121.223 -0.147 0.000 2.083 410 L HA -0.323 3.906 4.340 -0.185 0.000 0.209 410 L C 2.060 178.832 176.870 -0.163 0.000 1.083 410 L CA 3.622 58.371 54.840 -0.152 0.000 0.752 410 L CB -1.374 40.625 42.059 -0.100 0.000 0.899 410 L HN 0.476 8.638 8.230 -0.113 0.000 0.433 411 A N -1.507 121.225 122.820 -0.146 0.000 1.845 411 A HA -0.277 3.943 4.320 -0.166 0.000 0.215 411 A C 2.395 179.834 177.584 -0.242 0.000 1.195 411 A CA 3.047 54.984 52.037 -0.166 0.000 0.616 411 A CB -0.909 18.021 19.000 -0.118 0.000 0.832 411 A HN -0.015 8.048 8.150 -0.120 0.015 0.443 412 Q N -1.184 118.489 119.800 -0.211 0.000 2.112 412 Q HA -0.395 3.771 4.340 -0.291 0.000 0.206 412 Q C 3.016 178.824 176.000 -0.320 0.000 0.987 412 Q CA 3.173 58.816 55.803 -0.266 0.000 0.858 412 Q CB 0.002 28.657 28.738 -0.138 0.000 0.905 412 Q HN -0.112 8.064 8.270 -0.157 0.000 0.420 413 R N -1.071 119.257 120.500 -0.285 0.000 2.083 413 R HA -0.384 3.789 4.340 -0.278 0.000 0.237 413 R C 2.363 178.549 176.300 -0.190 0.000 1.137 413 R CA 3.556 59.473 56.100 -0.304 0.000 0.951 413 R CB -0.272 29.755 30.300 -0.456 0.000 0.851 413 R HN 0.068 8.160 8.270 -0.285 0.007 0.434 414 R N -0.734 119.621 120.500 -0.241 0.000 2.120 414 R HA -0.242 4.003 4.340 -0.158 0.000 0.234 414 R C 2.449 178.490 176.300 -0.432 0.000 1.123 414 R CA 2.672 58.623 56.100 -0.248 0.000 0.975 414 R CB -0.725 29.445 30.300 -0.215 0.000 0.866 414 R HN -0.082 7.972 8.270 -0.242 0.071 0.446 415 G N -1.208 107.155 108.800 -0.728 0.000 2.404 415 G HA2 -0.245 2.972 3.960 -1.239 0.000 0.215 415 G HA3 -0.245 2.210 3.960 -2.509 0.000 0.215 415 G C 1.866 175.984 174.900 -1.304 0.000 1.174 415 G CA 1.931 46.111 45.100 -1.534 0.000 0.780 415 G HN 0.267 8.072 8.290 -0.622 0.112 0.537 416 F N 1.352 120.943 119.950 -0.597 0.000 2.134 416 F HA -0.251 4.223 4.527 -0.088 0.000 0.299 416 F C 1.883 177.440 175.800 -0.405 0.000 1.097 416 F CA 2.803 60.646 58.000 -0.262 0.000 1.264 416 F CB -0.269 38.682 39.000 -0.083 0.000 1.001 416 F HN 0.116 8.065 8.300 -0.584 0.000 0.479 417 T N -2.609 111.800 114.554 -0.240 0.000 2.857 417 T HA -0.223 4.026 4.350 -0.168 0.000 0.266 417 T C 0.718 175.389 174.700 -0.049 0.000 1.048 417 T CA 2.624 64.636 62.100 -0.147 0.000 1.139 417 T CB 0.365 69.215 68.868 -0.030 0.000 0.874 417 T HN 0.267 8.382 8.240 -0.207 0.000 0.455 418 K N -3.282 117.009 120.400 -0.182 0.000 2.703 418 K HA 0.183 4.464 4.320 -0.064 0.000 0.196 418 K C 0.721 177.180 176.600 -0.235 0.000 1.457 418 K CA 1.194 57.392 56.287 -0.149 0.000 1.115 418 K CB 1.895 34.335 32.500 -0.099 0.000 1.661 418 K HN -0.062 7.909 8.250 -0.287 0.107 0.552 419 T N 0.779 115.108 114.554 -0.375 0.000 3.035 419 T HA -0.043 4.184 4.350 -0.206 0.000 0.259 419 T C 1.560 176.070 174.700 -0.316 0.000 1.078 419 T CA 1.580 63.478 62.100 -0.336 0.000 1.132 419 T CB 0.146 68.816 68.868 -0.331 0.000 0.900 419 T HN -0.506 7.461 8.240 -0.454 0.000 0.480 420 Y N 1.996 122.041 120.300 -0.425 0.000 2.165 420 Y HA -0.307 4.086 4.550 -0.262 0.000 0.286 420 Y C 2.306 178.036 175.900 -0.285 0.000 1.155 420 Y CA 1.750 59.589 58.100 -0.436 0.000 1.164 420 Y CB -1.410 36.629 38.460 -0.702 0.000 0.978 420 Y HN -0.193 7.454 8.280 -0.871 0.111 0.513 421 T N -1.189 113.250 114.554 -0.191 0.000 2.699 421 T HA -0.382 4.171 4.350 0.337 0.000 0.268 421 T C 2.172 176.925 174.700 0.088 0.000 1.036 421 T CA 3.040 65.207 62.100 0.111 0.000 1.147 421 T CB -1.183 67.769 68.868 0.139 0.000 0.862 421 T HN 0.028 7.991 8.240 -0.462 0.000 0.446 422 V N 1.302 121.228 119.914 0.020 0.000 2.453 422 V HA -0.347 3.791 4.120 0.030 0.000 0.252 422 V C 1.026 177.144 176.094 0.040 0.000 1.068 422 V CA 3.242 65.554 62.300 0.022 0.000 1.070 422 V CB -0.387 31.428 31.823 -0.014 0.000 0.664 422 V HN -0.606 7.554 8.190 -0.036 0.009 0.461 423 G N -4.771 104.062 108.800 0.057 0.000 3.088 423 G HA2 0.132 4.118 3.960 0.043 0.000 0.217 423 G HA3 0.132 4.129 3.960 0.061 0.000 0.217 423 G C -0.074 174.871 174.900 0.075 0.000 1.159 423 G CA -0.198 44.938 45.100 0.059 0.000 0.760 423 G HN -0.309 7.882 8.290 0.062 0.136 0.550 424 c N -0.407 118.258 118.600 0.108 0.000 2.462 424 c HA -0.126 4.510 4.570 0.111 0.000 0.278 424 c C 2.061 176.199 174.090 0.080 0.000 1.253 424 c CA 1.193 57.593 56.329 0.118 0.000 1.713 424 c CB -1.126 41.492 42.510 0.179 0.000 2.049 424 c HN -0.182 7.946 8.230 0.122 0.176 0.477 425 E N -1.319 118.924 120.200 0.072 0.000 2.268 425 E HA -0.162 4.219 4.350 0.052 0.000 0.195 425 E C 0.199 176.823 176.600 0.039 0.000 0.995 425 E CA 1.359 57.791 56.400 0.053 0.000 0.836 425 E CB -0.025 29.705 29.700 0.050 0.000 0.763 425 E HN 0.267 8.675 8.360 0.081 0.000 0.491 426 E N 0.000 120.222 120.200 0.037 0.000 2.725 426 E HA 0.000 4.364 4.350 0.024 0.000 0.291 426 E CA 0.000 56.416 56.400 0.026 0.000 0.976 426 E CB 0.000 29.713 29.700 0.023 0.000 0.812 426 E HN 0.000 8.352 8.360 0.043 0.034 0.440