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 1bxd_1_A DATA FIRST_RESID 290 DATA SEQUENCE TGQEMPMEMA DLNAVLGEVI AAESGYEREI ETALYPGSIE VKMHPLSIKR DATA SEQUENCE AVANMVVNAA RYGNGWIKVS SGTEPNRAWF QVEDDGPGIA PEQRKHLFQP DATA SEQUENCE FVRGDSARTI SGTGLGLAIV QRIVDNHNGM LELGTSERGG LSIRAWLPVP DATA SEQUENCE VTRAQGTTKE G 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 290 T HA 0.000 4.352 4.350 0.003 0.000 0.228 290 T C 0.000 174.702 174.700 0.003 0.000 1.109 290 T CA 0.000 62.102 62.100 0.003 0.000 1.349 290 T CB 0.000 68.869 68.868 0.001 0.000 0.612 291 G N 3.692 112.494 108.800 0.004 0.000 3.069 291 G HA2 -0.120 3.842 3.960 0.003 0.000 0.235 291 G HA3 -0.120 3.842 3.960 0.003 0.000 0.235 291 G C -1.128 173.776 174.900 0.007 0.000 3.841 291 G CA -0.199 44.903 45.100 0.004 0.000 0.498 291 G HN 0.043 8.336 8.290 0.005 0.000 0.354 292 Q N -0.556 119.249 119.800 0.007 0.000 2.069 292 Q HA -0.190 4.155 4.340 0.009 0.000 0.056 292 Q C -1.322 174.688 176.000 0.016 0.000 1.379 292 Q CA 0.945 56.754 55.803 0.010 0.000 0.204 292 Q CB 0.197 28.941 28.738 0.010 0.000 4.410 292 Q HN 0.175 8.449 8.270 0.006 0.000 0.306 293 E N -3.943 116.269 120.200 0.021 0.000 3.850 293 E HA 0.024 4.400 4.350 0.043 0.000 0.168 293 E C -1.203 175.423 176.600 0.043 0.000 1.035 293 E CA -0.095 56.327 56.400 0.036 0.000 1.528 293 E CB 0.207 29.924 29.700 0.028 0.000 1.154 293 E HN 0.279 8.649 8.360 0.018 0.000 0.383 294 M N 2.294 121.918 119.600 0.040 0.000 2.292 294 M HA 0.128 4.619 4.480 0.019 0.000 0.342 294 M C -1.018 175.330 176.300 0.079 0.000 1.538 294 M CA -0.899 54.424 55.300 0.038 0.000 1.163 294 M CB -0.233 32.385 32.600 0.030 0.000 1.823 294 M HN -0.251 8.059 8.290 0.034 0.000 0.462 295 P HA 0.179 4.854 4.420 0.425 0.000 0.332 295 P C -1.147 176.203 177.300 0.084 0.000 1.298 295 P CA -1.535 61.642 63.100 0.127 0.000 0.755 295 P CB 1.435 32.919 31.700 -0.361 0.000 1.465 296 M N -2.024 117.623 119.600 0.079 0.000 3.832 296 M HA -0.452 4.152 4.480 0.184 -0.015 0.158 296 M C -1.152 175.200 176.300 0.087 0.000 1.502 296 M CA 1.626 56.974 55.300 0.081 0.000 1.032 296 M CB -1.593 30.976 32.600 -0.052 0.000 1.332 296 M HN 0.255 8.540 8.290 -0.008 0.000 0.373 297 E N 2.480 122.750 120.200 0.117 0.000 2.359 297 E HA 0.275 4.661 4.350 0.060 0.000 0.223 297 E C -1.789 174.853 176.600 0.071 0.000 0.877 297 E CA -1.807 54.638 56.400 0.077 0.000 0.887 297 E CB 4.506 34.246 29.700 0.068 0.000 1.890 297 E HN 0.210 8.573 8.360 0.159 0.093 0.419 298 M N 0.699 120.328 119.600 0.048 0.000 2.105 298 M HA 0.096 4.600 4.480 0.040 0.000 0.350 298 M C -0.992 175.322 176.300 0.023 0.000 1.308 298 M CA -0.497 54.824 55.300 0.035 0.000 1.108 298 M CB -0.441 32.174 32.600 0.026 0.000 1.622 298 M HN 0.097 8.412 8.290 0.041 0.000 0.468 299 A N 6.021 128.851 122.820 0.015 0.000 2.539 299 A HA 0.405 4.719 4.320 -0.010 0.000 0.296 299 A C -2.577 174.991 177.584 -0.028 0.000 1.073 299 A CA -1.094 50.938 52.037 -0.008 0.000 0.700 299 A CB 3.682 22.676 19.000 -0.010 0.000 1.296 299 A HN 0.692 8.744 8.150 0.021 0.110 0.405 300 D N 2.022 122.399 120.400 -0.038 0.000 2.256 300 D HA 0.200 4.817 4.640 -0.039 0.000 0.250 300 D C 0.249 176.501 176.300 -0.080 0.000 1.093 300 D CA -0.177 53.794 54.000 -0.047 0.000 0.882 300 D CB 1.739 42.518 40.800 -0.036 0.000 1.185 300 D HN 0.270 8.618 8.370 -0.036 0.000 0.437 301 L N 2.471 123.636 121.223 -0.096 0.000 2.291 301 L HA -0.196 4.034 4.340 -0.184 0.000 0.214 301 L C 0.403 177.189 176.870 -0.139 0.000 1.120 301 L CA 2.872 57.624 54.840 -0.148 0.000 0.799 301 L CB 0.246 42.217 42.059 -0.148 0.000 0.925 301 L HN 0.458 8.639 8.230 -0.081 0.000 0.446 302 N N -0.990 117.655 118.700 -0.093 0.000 2.446 302 N HA -0.118 4.568 4.740 -0.089 0.000 0.179 302 N C 0.997 176.461 175.510 -0.077 0.000 1.054 302 N CA 2.078 55.082 53.050 -0.077 0.000 0.905 302 N CB -1.463 36.999 38.487 -0.041 0.000 0.973 302 N HN 0.103 8.409 8.380 -0.072 0.031 0.448 303 A N -0.559 122.215 122.820 -0.076 0.000 1.935 303 A HA -0.053 4.231 4.320 -0.061 0.000 0.214 303 A C 1.688 179.220 177.584 -0.087 0.000 1.178 303 A CA 2.473 54.468 52.037 -0.070 0.000 0.640 303 A CB -0.385 18.581 19.000 -0.057 0.000 0.825 303 A HN -0.763 7.183 8.150 -0.076 0.159 0.447 304 V N -0.984 118.862 119.914 -0.112 0.000 2.453 304 V HA -0.232 4.025 4.120 -0.116 -0.207 0.247 304 V C 1.909 177.916 176.094 -0.145 0.000 1.048 304 V CA 2.957 65.176 62.300 -0.135 0.000 1.049 304 V CB -0.278 31.442 31.823 -0.172 0.000 0.672 304 V HN -0.572 7.548 8.190 -0.118 0.000 0.457 305 L N -2.200 118.928 121.223 -0.158 0.000 2.141 305 L HA -0.316 3.928 4.340 -0.161 0.000 0.209 305 L C 2.064 178.877 176.870 -0.096 0.000 1.094 305 L CA 2.647 57.401 54.840 -0.143 0.000 0.763 305 L CB -0.775 41.200 42.059 -0.141 0.000 0.908 305 L HN -0.536 7.596 8.230 -0.163 0.000 0.437 306 G N -3.437 105.312 108.800 -0.084 0.000 2.471 306 G HA2 -0.288 3.636 3.960 -0.059 0.000 0.219 306 G HA3 -0.288 3.635 3.960 -0.061 0.000 0.219 306 G C 0.854 175.716 174.900 -0.064 0.000 1.125 306 G CA 1.820 46.881 45.100 -0.066 0.000 0.775 306 G HN -0.330 7.893 8.290 -0.089 0.014 0.548 307 E N 1.235 121.391 120.200 -0.073 0.000 2.122 307 E HA -0.091 4.223 4.350 -0.058 0.000 0.190 307 E C 2.237 178.797 176.600 -0.066 0.000 0.977 307 E CA 2.473 58.833 56.400 -0.067 0.000 0.820 307 E CB 0.078 29.734 29.700 -0.074 0.000 0.770 307 E HN -0.797 7.356 8.360 -0.084 0.156 0.462 308 V N -0.081 119.788 119.914 -0.077 0.000 3.041 308 V HA -0.259 3.824 4.120 -0.063 0.000 0.260 308 V C 1.833 177.891 176.094 -0.060 0.000 1.105 308 V CA 3.072 65.330 62.300 -0.070 0.000 1.125 308 V CB -0.777 30.994 31.823 -0.087 0.000 0.730 308 V HN -0.512 7.542 8.190 -0.089 0.083 0.479 309 I N 1.382 121.916 120.570 -0.060 0.000 2.277 309 I HA -0.328 3.812 4.170 -0.051 0.000 0.243 309 I C 1.185 177.270 176.117 -0.052 0.000 1.094 309 I CA 2.070 63.338 61.300 -0.053 0.000 1.393 309 I CB -0.984 36.985 38.000 -0.050 0.000 1.078 309 I HN -0.079 7.936 8.210 -0.065 0.155 0.417 310 A N -2.511 120.277 122.820 -0.053 0.000 2.121 310 A HA -0.093 4.192 4.320 -0.058 0.000 0.218 310 A C 0.359 177.911 177.584 -0.053 0.000 1.154 310 A CA 1.938 53.943 52.037 -0.054 0.000 0.679 310 A CB -0.213 18.757 19.000 -0.050 0.000 0.795 310 A HN -0.676 7.442 8.150 -0.054 0.000 0.458 311 A N -3.062 119.730 122.820 -0.047 0.000 1.956 311 A HA 0.094 4.395 4.320 -0.033 0.000 0.212 311 A C 1.312 178.878 177.584 -0.031 0.000 1.188 311 A CA 1.535 53.550 52.037 -0.037 0.000 0.675 311 A CB 0.386 19.364 19.000 -0.037 0.000 0.845 311 A HN -0.708 7.255 8.150 -0.049 0.158 0.455 312 E N -3.441 116.737 120.200 -0.037 0.000 2.465 312 E HA 0.047 4.387 4.350 -0.016 0.000 0.191 312 E C -0.155 176.423 176.600 -0.036 0.000 1.053 312 E CA -0.123 56.259 56.400 -0.030 0.000 0.869 312 E CB 0.398 30.076 29.700 -0.036 0.000 0.977 312 E HN -0.271 7.881 8.360 -0.043 0.182 0.483 313 S N -2.203 113.464 115.700 -0.054 0.000 2.222 313 S HA 0.245 4.678 4.470 -0.062 0.000 0.173 313 S C 0.261 174.777 174.600 -0.140 0.000 1.466 313 S CA -1.360 56.794 58.200 -0.076 0.000 1.184 313 S CB -0.483 62.675 63.200 -0.070 0.000 1.168 313 S HN -0.654 7.534 8.310 -0.056 0.089 0.475 314 G N 0.906 109.613 108.800 -0.155 0.000 2.747 314 G HA2 0.147 3.818 3.960 -0.482 0.000 0.202 314 G HA3 0.147 3.962 3.960 -0.242 0.000 0.202 314 G C -0.855 173.518 174.900 -0.878 0.000 1.090 314 G CA 0.214 45.061 45.100 -0.421 0.000 0.779 314 G HN 0.001 8.253 8.290 -0.064 0.000 0.535 315 Y N -1.488 118.805 120.300 -0.012 0.000 2.583 315 Y HA 0.007 4.554 4.550 -0.005 0.000 0.303 315 Y C -1.202 174.694 175.900 -0.006 0.000 1.108 315 Y CA -0.321 57.774 58.100 -0.008 0.000 1.252 315 Y CB 1.297 39.751 38.460 -0.011 0.000 1.114 315 Y HN -0.758 7.545 8.280 0.038 0.000 0.594 316 E N -0.975 119.268 120.200 0.072 0.000 4.146 316 E HA -0.154 4.223 4.350 0.046 0.000 0.348 316 E C -1.130 175.493 176.600 0.038 0.000 0.708 316 E CA 0.291 56.726 56.400 0.059 0.000 1.394 316 E CB -0.210 29.537 29.700 0.079 0.000 1.727 316 E HN 0.227 8.591 8.360 0.008 0.000 0.393 317 R N 0.063 120.574 120.500 0.019 0.000 2.612 317 R HA -0.086 4.254 4.340 -0.000 0.000 0.273 317 R C -0.458 175.836 176.300 -0.011 0.000 1.376 317 R CA -0.145 55.954 56.100 -0.002 0.000 1.171 317 R CB -0.448 29.845 30.300 -0.012 0.000 1.151 317 R HN 0.076 8.308 8.270 0.012 0.045 0.560 318 E N 5.793 125.994 120.200 0.003 0.000 2.127 318 E HA -0.135 4.240 4.350 0.042 0.000 0.295 318 E C -1.750 174.835 176.600 -0.025 0.000 1.155 318 E CA 0.264 56.680 56.400 0.027 0.000 1.201 318 E CB -0.606 29.144 29.700 0.084 0.000 1.083 318 E HN 0.155 8.500 8.360 0.010 0.021 0.472 319 I N 3.458 124.010 120.570 -0.029 0.000 2.304 319 I HA -0.023 4.123 4.170 -0.128 -0.054 0.291 319 I C -1.035 175.081 176.117 -0.001 0.000 1.018 319 I CA -0.956 60.309 61.300 -0.059 0.000 1.260 319 I CB 0.689 38.656 38.000 -0.055 0.000 1.390 319 I HN 0.356 8.514 8.210 -0.015 0.043 0.475 320 E N 9.442 129.658 120.200 0.026 0.000 2.105 320 E HA 0.100 4.509 4.350 0.098 0.000 0.285 320 E C -0.826 175.812 176.600 0.062 0.000 1.055 320 E CA -0.967 55.496 56.400 0.104 0.000 0.843 320 E CB 1.054 30.910 29.700 0.261 0.000 1.067 320 E HN 0.025 8.361 8.360 -0.040 0.000 0.398 321 T N 3.571 118.149 114.554 0.039 0.000 2.817 321 T HA 0.614 5.232 4.350 0.017 -0.257 0.293 321 T C -0.156 174.562 174.700 0.030 0.000 0.964 321 T CA -1.829 60.284 62.100 0.021 0.000 1.085 321 T CB 0.652 69.519 68.868 -0.001 0.000 0.921 321 T HN 0.002 8.263 8.240 0.035 0.000 0.502 322 A N 6.016 128.855 122.820 0.032 0.000 3.158 322 A HA 0.131 4.462 4.320 0.019 0.000 0.302 322 A C -2.073 175.520 177.584 0.015 0.000 1.162 322 A CA -0.075 51.982 52.037 0.032 0.000 0.824 322 A CB 0.458 19.499 19.000 0.068 0.000 1.322 322 A HN 0.396 8.564 8.150 0.030 0.000 0.510 323 L N 0.401 121.617 121.223 -0.013 0.000 2.431 323 L HA 0.220 4.782 4.340 -0.045 -0.249 0.260 323 L C 0.169 177.029 176.870 -0.017 0.000 1.098 323 L CA -2.272 52.550 54.840 -0.030 0.000 0.800 323 L CB 1.375 43.410 42.059 -0.040 0.000 1.210 323 L HN -0.050 8.169 8.230 -0.018 0.000 0.465 324 Y N 3.111 123.310 120.300 -0.167 0.000 2.770 324 Y HA -0.053 4.421 4.550 -0.126 0.000 0.342 324 Y C -1.226 174.618 175.900 -0.093 0.000 1.221 324 Y CA -1.961 56.051 58.100 -0.146 0.000 1.560 324 Y CB 0.053 38.388 38.460 -0.209 0.000 1.213 324 Y HN -0.253 8.044 8.280 0.028 0.000 0.525 325 P HA 0.018 4.270 4.420 -0.280 0.000 0.249 325 P C -1.457 175.448 177.300 -0.658 0.000 1.737 325 P CA 0.179 63.017 63.100 -0.436 0.000 1.128 325 P CB -1.466 30.068 31.700 -0.275 0.000 1.942 326 G N 2.692 111.134 108.800 -0.597 0.000 3.858 326 G HA2 -0.041 3.757 3.960 -0.270 0.000 0.114 326 G HA3 -0.041 3.559 3.960 -0.601 0.000 0.114 326 G C -1.934 172.907 174.900 -0.098 0.000 1.120 326 G CA 0.289 45.145 45.100 -0.407 0.000 1.226 326 G HN 0.081 8.094 8.290 -0.416 0.027 0.471 327 S N 0.805 116.576 115.700 0.119 0.000 2.365 327 S HA -0.022 4.489 4.470 0.068 0.000 0.319 327 S C -1.743 172.969 174.600 0.186 0.000 0.851 327 S CA 0.427 58.704 58.200 0.128 0.000 0.875 327 S CB 0.940 64.179 63.200 0.066 0.000 1.190 327 S HN -0.350 8.168 8.310 0.347 0.000 0.448 328 I N 2.059 122.701 120.570 0.119 0.000 3.468 328 I HA 0.087 4.229 4.170 -0.047 0.000 0.299 328 I C -0.860 175.251 176.117 -0.011 0.000 1.141 328 I CA -0.403 60.900 61.300 0.004 0.000 0.950 328 I CB 1.401 39.369 38.000 -0.052 0.000 1.522 328 I HN 0.144 8.412 8.210 0.096 0.000 0.699 329 E N 1.030 121.210 120.200 -0.033 0.000 2.651 329 E HA 0.139 4.481 4.350 -0.012 0.000 0.360 329 E C -1.930 174.666 176.600 -0.007 0.000 0.932 329 E CA -0.347 56.045 56.400 -0.014 0.000 0.761 329 E CB 1.815 31.515 29.700 -0.000 0.000 1.462 329 E HN 0.147 8.471 8.360 -0.060 0.000 0.392 330 V N -1.714 118.197 119.914 -0.006 0.000 2.888 330 V HA 0.408 4.546 4.120 0.029 0.000 0.309 330 V C -2.345 173.766 176.094 0.027 0.000 1.114 330 V CA -3.013 59.296 62.300 0.015 0.000 0.940 330 V CB 3.810 35.636 31.823 0.004 0.000 1.021 330 V HN 0.591 8.772 8.190 -0.015 0.000 0.426 331 K N 6.995 127.428 120.400 0.055 0.000 2.262 331 K HA 0.121 4.620 4.320 0.061 -0.143 0.288 331 K C -1.460 175.220 176.600 0.133 0.000 1.090 331 K CA -0.097 56.236 56.287 0.077 0.000 0.918 331 K CB -1.634 30.910 32.500 0.073 0.000 1.139 331 K HN 0.357 8.644 8.250 0.061 0.000 0.462 332 M N 1.077 120.756 119.600 0.132 0.000 2.907 332 M HA 0.448 5.220 4.480 0.488 0.000 0.282 332 M C -2.054 174.440 176.300 0.322 0.000 1.259 332 M CA -1.271 54.190 55.300 0.268 0.000 0.753 332 M CB 3.398 35.981 32.600 -0.028 0.000 1.744 332 M HN -0.586 7.755 8.290 0.084 0.000 0.434 333 H N 0.314 119.590 119.070 0.343 0.000 2.581 333 H HA 0.528 5.135 4.556 0.085 0.000 0.308 333 H C -1.329 174.048 175.328 0.082 0.000 1.040 333 H CA -3.053 53.084 56.048 0.148 0.000 1.231 333 H CB 3.343 33.172 29.762 0.111 0.000 1.396 333 H HN -0.046 8.837 8.280 1.005 0.000 0.467 334 P HA -0.132 4.202 4.420 -0.143 0.000 0.223 334 P C 0.311 177.441 177.300 -0.283 0.000 1.144 334 P CA 1.981 64.962 63.100 -0.198 0.000 0.783 334 P CB 0.503 32.107 31.700 -0.161 0.000 0.771 335 L N -1.818 119.064 121.223 -0.568 0.000 2.004 335 L HA -0.220 3.966 4.340 -0.257 0.000 0.205 335 L C 1.571 178.355 176.870 -0.142 0.000 1.089 335 L CA 2.996 57.594 54.840 -0.403 0.000 0.756 335 L CB -0.236 41.420 42.059 -0.672 0.000 0.900 335 L HN -0.592 6.960 8.230 -1.040 0.054 0.440 336 S N -0.291 115.429 115.700 0.033 0.000 2.372 336 S HA -0.435 4.099 4.470 0.108 0.000 0.227 336 S C 2.444 177.090 174.600 0.077 0.000 1.044 336 S CA 3.657 61.942 58.200 0.143 0.000 1.050 336 S CB -0.093 63.275 63.200 0.280 0.000 0.901 336 S HN -0.760 7.627 8.310 0.129 0.000 0.447 337 I N -0.695 119.912 120.570 0.063 0.000 2.226 337 I HA -0.419 3.736 4.170 -0.025 0.000 0.245 337 I C 1.567 177.614 176.117 -0.116 0.000 1.100 337 I CA 3.392 64.657 61.300 -0.058 0.000 1.374 337 I CB -1.005 36.901 38.000 -0.156 0.000 1.057 337 I HN -0.241 8.030 8.210 0.101 0.000 0.413 338 K N 0.099 120.432 120.400 -0.112 0.000 2.032 338 K HA -0.411 3.832 4.320 -0.129 0.000 0.209 338 K C 2.728 179.285 176.600 -0.071 0.000 1.048 338 K CA 3.959 60.181 56.287 -0.108 0.000 0.927 338 K CB -0.518 31.919 32.500 -0.106 0.000 0.712 338 K HN -0.673 7.324 8.250 -0.114 0.184 0.441 339 R N -1.729 118.744 120.500 -0.045 0.000 2.148 339 R HA -0.228 4.096 4.340 -0.028 0.000 0.227 339 R C 2.128 178.421 176.300 -0.012 0.000 1.103 339 R CA 2.745 58.831 56.100 -0.023 0.000 0.983 339 R CB -0.018 30.278 30.300 -0.008 0.000 0.874 339 R HN -0.277 7.967 8.270 -0.044 0.000 0.451 340 A N -0.313 122.505 122.820 -0.002 0.000 1.930 340 A HA -0.148 4.194 4.320 0.037 0.000 0.217 340 A C 2.320 179.925 177.584 0.035 0.000 1.175 340 A CA 2.968 55.025 52.037 0.034 0.000 0.627 340 A CB -0.714 18.329 19.000 0.071 0.000 0.815 340 A HN -0.072 7.933 8.150 -0.010 0.138 0.443 341 V N -2.508 117.396 119.914 -0.017 0.000 2.591 341 V HA -0.313 3.845 4.120 0.064 0.000 0.249 341 V C 1.534 177.621 176.094 -0.011 0.000 1.053 341 V CA 2.289 64.586 62.300 -0.006 0.000 1.068 341 V CB -0.736 31.036 31.823 -0.086 0.000 0.689 341 V HN -0.425 7.728 8.190 -0.062 0.000 0.462 342 A N 0.990 123.795 122.820 -0.026 0.000 1.828 342 A HA -0.329 3.974 4.320 -0.029 0.000 0.215 342 A C 1.681 179.255 177.584 -0.017 0.000 1.203 342 A CA 3.264 55.286 52.037 -0.025 0.000 0.614 342 A CB -0.558 18.425 19.000 -0.028 0.000 0.844 342 A HN -0.276 7.854 8.150 -0.035 0.000 0.445 343 N N -2.383 116.308 118.700 -0.014 0.000 2.405 343 N HA -0.366 4.365 4.740 -0.016 0.000 0.189 343 N C 2.029 177.534 175.510 -0.008 0.000 1.021 343 N CA 2.995 56.037 53.050 -0.014 0.000 0.891 343 N CB -0.209 38.267 38.487 -0.019 0.000 0.955 343 N HN -0.466 7.905 8.380 -0.015 0.000 0.443 344 M N -1.936 117.665 119.600 0.001 0.000 2.156 344 M HA -0.220 4.265 4.480 0.008 0.000 0.264 344 M C 2.046 178.343 176.300 -0.006 0.000 1.067 344 M CA 3.280 58.585 55.300 0.009 0.000 1.131 344 M CB 0.305 32.928 32.600 0.037 0.000 1.368 344 M HN -0.603 7.522 8.290 0.004 0.168 0.416 345 V N 0.250 120.153 119.914 -0.018 0.000 3.129 345 V HA -0.151 3.938 4.120 -0.051 0.000 0.259 345 V C 1.001 177.079 176.094 -0.026 0.000 1.116 345 V CA 2.164 64.442 62.300 -0.037 0.000 1.127 345 V CB -0.276 31.519 31.823 -0.047 0.000 0.742 345 V HN -0.183 7.914 8.190 -0.015 0.084 0.474 346 V N -3.299 116.604 119.914 -0.018 0.000 2.720 346 V HA -0.411 3.690 4.120 -0.030 0.000 0.256 346 V C 0.808 176.898 176.094 -0.007 0.000 1.082 346 V CA 3.462 65.749 62.300 -0.021 0.000 1.101 346 V CB -1.016 30.795 31.823 -0.020 0.000 0.693 346 V HN -0.361 7.685 8.190 -0.016 0.134 0.479 347 N N -0.447 118.266 118.700 0.022 0.000 2.333 347 N HA -0.140 4.676 4.740 0.127 0.000 0.178 347 N C 0.704 176.267 175.510 0.088 0.000 1.018 347 N CA 2.755 55.854 53.050 0.082 0.000 0.882 347 N CB 0.351 38.883 38.487 0.075 0.000 0.984 347 N HN -0.571 7.769 8.380 0.011 0.046 0.434 348 A N -1.046 121.792 122.820 0.030 0.000 2.147 348 A HA 0.050 4.403 4.320 0.054 0.000 0.211 348 A C 0.723 178.314 177.584 0.011 0.000 1.160 348 A CA 1.481 53.529 52.037 0.019 0.000 0.781 348 A CB -0.187 18.786 19.000 -0.046 0.000 0.842 348 A HN -0.558 7.493 8.150 0.004 0.102 0.475 349 A N -1.482 121.333 122.820 -0.009 0.000 1.861 349 A HA -0.164 4.150 4.320 -0.009 0.000 0.212 349 A C 1.188 178.754 177.584 -0.030 0.000 1.199 349 A CA 2.009 54.036 52.037 -0.017 0.000 0.613 349 A CB -0.222 18.762 19.000 -0.026 0.000 0.846 349 A HN -0.148 7.961 8.150 -0.013 0.033 0.446 350 R N -2.198 118.255 120.500 -0.078 0.000 2.092 350 R HA -0.240 4.006 4.340 -0.156 0.000 0.226 350 R C 2.080 178.280 176.300 -0.166 0.000 1.140 350 R CA 2.580 58.566 56.100 -0.190 0.000 0.910 350 R CB -0.118 29.974 30.300 -0.347 0.000 0.822 350 R HN -0.580 7.647 8.270 -0.071 0.000 0.433 351 Y N -3.243 117.061 120.300 0.007 0.000 2.184 351 Y HA -0.128 4.430 4.550 0.013 0.000 0.290 351 Y C 1.088 176.998 175.900 0.016 0.000 1.129 351 Y CA 1.078 59.185 58.100 0.012 0.000 1.144 351 Y CB 0.063 38.530 38.460 0.012 0.000 0.995 351 Y HN -0.166 8.030 8.280 -0.139 0.000 0.513 352 G N -3.546 105.360 108.800 0.178 0.000 2.572 352 G HA2 -0.059 3.972 3.960 0.118 0.000 0.261 352 G HA3 -0.059 3.994 3.960 0.090 -0.039 0.261 352 G C -2.246 172.699 174.900 0.076 0.000 1.197 352 G CA -0.773 44.394 45.100 0.110 0.000 0.870 352 G HN -0.695 7.703 8.290 0.179 0.000 0.548 353 N N -0.708 118.039 118.700 0.079 0.000 2.300 353 N HA 0.002 4.775 4.740 0.055 0.000 0.231 353 N C -0.721 174.845 175.510 0.093 0.000 1.406 353 N CA 0.704 53.796 53.050 0.070 0.000 1.064 353 N CB -0.196 38.328 38.487 0.061 0.000 1.280 353 N HN 0.042 8.478 8.380 0.092 0.000 0.547 354 G N -1.587 107.289 108.800 0.127 0.000 2.747 354 G HA2 0.034 4.076 3.960 0.137 0.000 0.202 354 G HA3 0.034 4.099 3.960 0.175 0.000 0.202 354 G C -1.737 173.342 174.900 0.298 0.000 1.090 354 G CA 0.280 45.484 45.100 0.173 0.000 0.779 354 G HN 0.377 8.740 8.290 0.123 0.000 0.535 355 W N -0.356 120.961 121.300 0.028 0.000 4.387 355 W HA 0.036 4.843 4.660 0.022 -0.134 0.250 355 W C -3.218 173.318 176.519 0.028 0.000 1.327 355 W CA -0.593 56.767 57.345 0.025 0.000 1.324 355 W CB 0.836 30.310 29.460 0.023 0.000 1.149 355 W HN -1.085 7.217 8.180 0.205 0.000 0.538 356 I N 5.637 125.804 120.570 -0.671 0.000 2.603 356 I HA 0.398 4.109 4.170 -0.765 0.000 0.300 356 I C -2.088 173.503 176.117 -0.877 0.000 1.017 356 I CA -1.317 59.546 61.300 -0.727 0.000 1.098 356 I CB 3.573 41.394 38.000 -0.298 0.000 1.279 356 I HN 0.419 8.426 8.210 -0.339 0.000 0.437 357 K N 4.074 124.032 120.400 -0.737 0.000 2.535 357 K HA 0.362 4.664 4.320 -0.194 -0.099 0.250 357 K C -2.229 174.281 176.600 -0.151 0.000 0.948 357 K CA -0.491 55.583 56.287 -0.356 0.000 0.796 357 K CB 3.528 35.836 32.500 -0.320 0.000 1.216 357 K HN 0.487 8.334 8.250 -0.671 0.000 0.432 358 V N 7.728 127.612 119.914 -0.051 0.000 2.349 358 V HA 0.224 4.353 4.120 0.014 0.000 0.284 358 V C -2.352 173.767 176.094 0.043 0.000 1.014 358 V CA -0.121 62.180 62.300 0.001 0.000 0.826 358 V CB 1.645 33.457 31.823 -0.018 0.000 1.009 358 V HN 0.249 8.310 8.190 -0.032 0.109 0.431 359 S N 6.579 122.330 115.700 0.085 0.000 2.634 359 S HA 0.718 5.303 4.470 0.056 -0.081 0.296 359 S C -2.096 172.561 174.600 0.096 0.000 1.104 359 S CA -2.463 55.791 58.200 0.090 0.000 0.920 359 S CB 1.839 65.117 63.200 0.130 0.000 1.111 359 S HN 0.171 8.544 8.310 0.105 0.000 0.493 360 S N 1.408 117.099 115.700 -0.014 0.000 2.540 360 S HA 0.209 4.601 4.470 -0.130 0.000 0.275 360 S C -1.766 172.527 174.600 -0.512 0.000 1.123 360 S CA -0.885 57.202 58.200 -0.188 0.000 0.907 360 S CB 2.236 65.370 63.200 -0.110 0.000 1.081 360 S HN 0.194 8.384 8.310 -0.019 0.109 0.476 361 G N 0.358 108.343 108.800 -1.357 0.000 3.176 361 G HA2 0.461 4.094 3.960 -0.545 0.000 0.272 361 G HA3 0.461 3.426 3.960 -1.659 0.000 0.272 361 G C -2.861 171.128 174.900 -1.518 0.000 1.349 361 G CA -0.416 43.861 45.100 -1.372 0.000 0.953 361 G HN 0.350 7.556 8.290 -1.808 0.000 0.559 362 T N -2.315 111.584 114.554 -1.092 0.000 2.686 362 T HA 0.090 3.978 4.350 -0.769 0.000 0.308 362 T C -1.805 172.712 174.700 -0.305 0.000 1.667 362 T CA -0.554 61.092 62.100 -0.757 0.000 0.987 362 T CB 2.008 70.383 68.868 -0.821 0.000 1.652 362 T HN -0.130 7.697 8.240 -0.688 0.000 0.496 363 E N -0.832 119.302 120.200 -0.111 0.000 2.456 363 E HA 0.464 4.800 4.350 -0.024 0.000 0.278 363 E C -2.333 174.271 176.600 0.005 0.000 1.034 363 E CA -2.703 53.710 56.400 0.022 0.000 0.846 363 E CB 2.504 32.341 29.700 0.229 0.000 1.460 363 E HN -0.321 7.976 8.360 -0.106 0.000 0.463 364 P HA 0.056 4.483 4.420 0.010 0.000 0.274 364 P C -0.849 176.479 177.300 0.046 0.000 1.291 364 P CA 0.961 64.078 63.100 0.029 0.000 0.815 364 P CB -0.654 31.067 31.700 0.035 0.000 0.897 365 N N 2.199 120.924 118.700 0.041 0.000 2.921 365 N HA -0.465 4.302 4.740 0.045 0.000 0.248 365 N C -1.983 173.579 175.510 0.088 0.000 1.118 365 N CA 1.030 54.112 53.050 0.053 0.000 0.740 365 N CB -0.364 38.149 38.487 0.044 0.000 1.091 365 N HN 0.348 8.743 8.380 0.024 0.000 0.553 366 R N -3.318 117.250 120.500 0.113 0.000 4.298 366 R HA 0.051 4.515 4.340 0.206 0.000 0.306 366 R C -2.648 173.811 176.300 0.265 0.000 0.944 366 R CA 0.397 56.628 56.100 0.218 0.000 1.258 366 R CB 1.883 32.335 30.300 0.254 0.000 1.313 366 R HN -0.669 7.646 8.270 0.075 0.000 0.502 367 A N 4.205 127.135 122.820 0.183 0.000 2.288 367 A HA 0.806 5.036 4.320 -0.149 0.000 0.328 367 A C -2.207 175.440 177.584 0.106 0.000 1.123 367 A CA -1.878 50.152 52.037 -0.011 0.000 0.861 367 A CB 3.436 22.369 19.000 -0.112 0.000 1.272 367 A HN 0.155 8.406 8.150 0.170 0.000 0.490 368 W N -5.927 115.287 121.300 -0.143 0.000 2.926 368 W HA 0.247 4.860 4.660 -0.078 0.000 0.361 368 W C -3.310 173.108 176.519 -0.168 0.000 1.195 368 W CA -0.814 56.350 57.345 -0.302 0.000 1.177 368 W CB 2.212 30.989 29.460 -1.138 0.000 1.453 368 W HN 0.191 7.857 8.180 -0.857 0.000 0.571 369 F N -5.780 114.263 119.950 0.154 0.000 2.591 369 F HA 0.473 4.971 4.527 -0.050 0.000 0.309 369 F C -3.104 172.837 175.800 0.235 0.000 1.098 369 F CA -1.345 56.728 58.000 0.121 0.000 0.937 369 F CB 2.496 41.461 39.000 -0.058 0.000 1.250 369 F HN 0.255 8.459 8.300 -0.160 0.000 0.447 370 Q N 1.872 121.819 119.800 0.246 0.000 2.413 370 Q HA 0.918 5.309 4.340 -0.219 -0.182 0.276 370 Q C -2.196 173.859 176.000 0.092 0.000 1.099 370 Q CA -2.021 53.792 55.803 0.016 0.000 0.814 370 Q CB 5.179 33.941 28.738 0.040 0.000 1.379 370 Q HN 0.070 8.587 8.270 0.411 0.000 0.436 371 V N 2.355 122.285 119.914 0.026 0.000 3.046 371 V HA 0.556 4.811 4.120 0.031 -0.116 0.316 371 V C -1.410 174.668 176.094 -0.027 0.000 1.104 371 V CA -2.046 60.264 62.300 0.016 0.000 1.006 371 V CB 4.260 36.096 31.823 0.022 0.000 1.058 371 V HN -0.130 8.042 8.190 -0.030 0.000 0.440 372 E N -0.026 120.102 120.200 -0.121 0.000 2.335 372 E HA 0.742 5.284 4.350 -0.051 -0.222 0.280 372 E C -2.250 174.030 176.600 -0.534 0.000 0.918 372 E CA -1.395 54.907 56.400 -0.163 0.000 0.765 372 E CB 4.244 33.973 29.700 0.048 0.000 1.218 372 E HN 0.265 8.516 8.360 -0.182 0.000 0.425 373 D N 0.943 121.143 120.400 -0.333 0.000 2.753 373 D HA 0.581 4.901 4.640 -0.814 -0.168 0.224 373 D C -1.777 174.533 176.300 0.017 0.000 1.213 373 D CA -1.078 52.698 54.000 -0.373 0.000 0.833 373 D CB 3.690 44.362 40.800 -0.213 0.000 1.607 373 D HN -0.058 8.252 8.370 -0.102 0.000 0.463 374 D N 0.658 121.167 120.400 0.181 0.000 2.329 374 D HA 0.382 5.199 4.640 0.294 0.000 0.246 374 D C 0.009 176.391 176.300 0.137 0.000 1.111 374 D CA -0.442 53.719 54.000 0.268 0.000 0.941 374 D CB 2.051 43.067 40.800 0.360 0.000 1.169 374 D HN -0.471 7.973 8.370 0.123 0.000 0.441 375 G N -0.186 108.683 108.800 0.115 0.000 2.352 375 G HA2 -0.035 3.971 3.960 0.075 0.000 0.283 375 G HA3 -0.035 3.966 3.960 0.067 0.000 0.283 375 G C -2.487 172.446 174.900 0.055 0.000 1.308 375 G CA 0.360 45.506 45.100 0.076 0.000 0.892 375 G HN -0.756 7.608 8.290 0.124 0.000 0.504 376 P HA 0.079 4.513 4.420 0.022 0.000 0.222 376 P C -0.169 177.143 177.300 0.019 0.000 1.153 376 P CA 0.452 63.563 63.100 0.019 0.000 0.798 376 P CB 0.780 32.479 31.700 -0.003 0.000 0.796 377 G N -2.049 106.765 108.800 0.023 0.000 2.698 377 G HA2 -0.232 3.746 3.960 0.030 0.000 0.225 377 G HA3 -0.232 3.853 3.960 0.023 -0.110 0.225 377 G C -1.436 173.468 174.900 0.006 0.000 1.345 377 G CA -0.727 44.386 45.100 0.022 0.000 0.871 377 G HN -0.349 7.930 8.290 0.026 0.026 0.540 378 I N 0.364 120.935 120.570 0.002 0.000 2.779 378 I HA -0.209 3.951 4.170 -0.016 0.000 0.285 378 I C 0.046 176.148 176.117 -0.025 0.000 1.134 378 I CA 0.044 61.334 61.300 -0.016 0.000 1.398 378 I CB 0.650 38.637 38.000 -0.021 0.000 1.404 378 I HN 0.104 8.318 8.210 0.007 0.000 0.587 379 A N 4.619 127.414 122.820 -0.042 0.000 2.327 379 A HA 0.206 4.515 4.320 -0.018 0.000 0.255 379 A C -0.625 176.942 177.584 -0.028 0.000 1.099 379 A CA -1.273 50.745 52.037 -0.031 0.000 0.801 379 A CB -0.881 18.099 19.000 -0.034 0.000 1.062 379 A HN 0.197 8.313 8.150 -0.057 0.000 0.496 380 P HA -0.082 4.336 4.420 -0.003 0.000 0.218 380 P C 0.081 177.393 177.300 0.019 0.000 1.152 380 P CA 1.975 65.077 63.100 0.004 0.000 0.826 380 P CB 0.616 32.323 31.700 0.012 0.000 0.790 381 E N -2.765 117.467 120.200 0.052 0.000 2.166 381 E HA 0.001 4.428 4.350 0.130 0.000 0.192 381 E C 2.572 179.255 176.600 0.138 0.000 0.967 381 E CA 1.779 58.274 56.400 0.158 0.000 0.840 381 E CB -0.280 29.550 29.700 0.217 0.000 0.795 381 E HN 0.183 8.571 8.360 0.046 0.000 0.470 382 Q N -1.358 118.334 119.800 -0.180 0.000 2.226 382 Q HA -0.296 2.369 4.340 -2.792 0.000 0.204 382 Q C 2.307 177.994 176.000 -0.521 0.000 0.975 382 Q CA 2.724 57.973 55.803 -0.923 0.000 0.866 382 Q CB -0.498 27.985 28.738 -0.425 0.000 0.915 382 Q HN 0.310 8.543 8.270 -0.061 0.000 0.440 383 R N -1.591 118.779 120.500 -0.217 0.000 2.211 383 R HA -0.303 3.953 4.340 -0.140 0.000 0.240 383 R C 1.385 177.618 176.300 -0.111 0.000 1.144 383 R CA 2.333 58.353 56.100 -0.133 0.000 0.992 383 R CB -0.547 29.713 30.300 -0.066 0.000 0.869 383 R HN -0.527 7.629 8.270 -0.147 0.026 0.462 384 K N -3.836 116.533 120.400 -0.050 0.000 2.242 384 K HA -0.052 4.270 4.320 0.003 0.000 0.200 384 K C 0.411 177.063 176.600 0.087 0.000 1.050 384 K CA 0.988 57.306 56.287 0.051 0.000 0.981 384 K CB 1.019 33.611 32.500 0.152 0.000 0.795 384 K HN -0.371 7.682 8.250 -0.046 0.170 0.477 385 H N -2.606 116.436 119.070 -0.047 0.000 2.328 385 H HA 0.195 4.719 4.556 -0.055 0.000 0.230 385 H C -1.092 174.204 175.328 -0.053 0.000 1.481 385 H CA -2.329 53.693 56.048 -0.043 0.000 1.306 385 H CB -0.777 28.980 29.762 -0.008 0.000 1.531 385 H HN -0.358 7.637 8.280 -0.285 0.114 0.533 386 L N 4.530 125.628 121.223 -0.208 0.000 2.589 386 L HA 0.091 4.391 4.340 -0.066 0.000 0.244 386 L C -1.229 175.193 176.870 -0.748 0.000 1.159 386 L CA -1.634 53.017 54.840 -0.316 0.000 1.074 386 L CB -1.884 39.922 42.059 -0.422 0.000 1.391 386 L HN -0.041 8.056 8.230 -0.222 0.000 0.423 387 F N -1.428 118.543 119.950 0.035 0.000 2.970 387 F HA -0.415 4.139 4.527 0.045 0.000 0.251 387 F C -0.954 174.870 175.800 0.040 0.000 0.993 387 F CA -0.016 58.007 58.000 0.039 0.000 0.869 387 F CB -2.047 36.970 39.000 0.029 0.000 0.762 387 F HN -0.416 7.967 8.300 0.138 0.000 0.817 388 Q N 0.758 120.449 119.800 -0.181 0.000 2.304 388 Q HA 0.096 4.304 4.340 -0.221 0.000 0.260 388 Q C -0.747 175.268 176.000 0.026 0.000 0.965 388 Q CA -1.406 54.317 55.803 -0.133 0.000 0.898 388 Q CB 0.851 29.523 28.738 -0.110 0.000 1.196 388 Q HN -0.126 8.063 8.270 -0.128 0.005 0.402 389 P HA 0.105 4.546 4.420 0.034 0.000 0.277 389 P C -1.306 176.087 177.300 0.154 0.000 1.271 389 P CA -0.358 62.772 63.100 0.051 0.000 0.795 389 P CB 0.500 32.198 31.700 -0.003 0.000 1.101 390 F N -3.798 116.165 119.950 0.022 0.000 2.089 390 F HA -0.204 4.331 4.527 0.013 0.000 0.456 390 F C -0.769 175.035 175.800 0.007 0.000 1.218 390 F CA -0.103 57.904 58.000 0.012 0.000 1.470 390 F CB -0.104 38.899 39.000 0.006 0.000 2.344 390 F HN -0.317 7.892 8.300 -0.152 0.000 0.727 391 V N 2.643 122.724 119.914 0.278 0.000 3.158 391 V HA 0.180 4.367 4.120 0.112 0.000 0.315 391 V C -1.057 175.096 176.094 0.098 0.000 1.148 391 V CA -1.374 61.009 62.300 0.138 0.000 1.042 391 V CB 1.537 33.419 31.823 0.099 0.000 1.101 391 V HN -0.097 8.304 8.190 0.351 0.000 0.448 392 R N 3.701 124.232 120.500 0.052 0.000 2.713 392 R HA 0.409 4.764 4.340 0.025 0.000 0.282 392 R C -1.294 175.016 176.300 0.017 0.000 1.472 392 R CA -0.308 55.806 56.100 0.024 0.000 1.060 392 R CB -0.320 29.981 30.300 0.001 0.000 1.237 392 R HN 0.386 8.684 8.270 0.047 0.000 0.484 393 G N 1.062 109.874 108.800 0.020 0.000 2.368 393 G HA2 -0.096 3.868 3.960 0.007 0.000 0.293 393 G HA3 -0.096 3.872 3.960 0.013 0.000 0.293 393 G C -1.590 173.318 174.900 0.015 0.000 1.467 393 G CA -0.163 44.945 45.100 0.013 0.000 0.804 393 G HN -0.166 8.139 8.290 0.026 0.000 0.535 394 D N -2.464 117.942 120.400 0.010 0.000 2.379 394 D HA 0.029 4.677 4.640 0.013 0.000 0.208 394 D C -0.177 176.129 176.300 0.010 0.000 1.065 394 D CA 0.199 54.206 54.000 0.011 0.000 0.848 394 D CB 0.818 41.622 40.800 0.007 0.000 0.949 394 D HN 0.084 8.459 8.370 0.007 0.000 0.509 395 S N 0.020 115.726 115.700 0.010 0.000 2.536 395 S HA 0.232 4.708 4.470 0.010 0.000 0.271 395 S C -0.445 174.161 174.600 0.010 0.000 1.134 395 S CA -0.579 57.626 58.200 0.009 0.000 0.897 395 S CB 1.803 65.006 63.200 0.006 0.000 1.094 395 S HN -0.473 7.793 8.310 0.010 0.050 0.473 396 A N 2.767 125.594 122.820 0.011 0.000 2.014 396 A HA 0.096 4.423 4.320 0.013 0.000 0.210 396 A C 0.089 177.677 177.584 0.007 0.000 1.188 396 A CA 0.549 52.593 52.037 0.012 0.000 0.731 396 A CB 0.384 19.392 19.000 0.014 0.000 0.858 396 A HN 0.393 8.549 8.150 0.011 0.000 0.464 397 R N -1.072 119.432 120.500 0.006 0.000 3.332 397 R HA -0.145 4.197 4.340 0.003 0.000 0.263 397 R C -1.509 174.794 176.300 0.004 0.000 1.053 397 R CA -0.086 56.016 56.100 0.003 0.000 0.705 397 R CB -1.234 29.066 30.300 0.001 0.000 1.166 397 R HN 0.003 8.277 8.270 0.007 0.000 0.427 398 T N -0.515 114.043 114.554 0.006 0.000 2.752 398 T HA -0.027 4.328 4.350 0.008 0.000 0.295 398 T C 0.365 175.069 174.700 0.006 0.000 0.923 398 T CA 0.897 63.002 62.100 0.008 0.000 1.112 398 T CB 0.103 68.977 68.868 0.010 0.000 0.884 398 T HN -0.078 8.166 8.240 0.007 0.000 0.525 399 I N 5.929 126.502 120.570 0.005 0.000 2.494 399 I HA -0.075 4.098 4.170 0.004 0.000 0.250 399 I C -0.230 175.891 176.117 0.006 0.000 1.112 399 I CA 0.948 62.251 61.300 0.005 0.000 1.438 399 I CB 0.897 38.899 38.000 0.003 0.000 1.111 399 I HN 0.663 8.876 8.210 0.005 0.000 0.431 400 S N -2.720 112.985 115.700 0.008 0.000 2.669 400 S HA 0.011 4.486 4.470 0.009 0.000 0.266 400 S C -1.319 173.288 174.600 0.012 0.000 1.149 400 S CA -0.183 58.022 58.200 0.009 0.000 0.842 400 S CB 1.261 64.466 63.200 0.008 0.000 1.160 400 S HN -0.357 7.958 8.310 0.009 0.000 0.487 401 G N 1.619 110.426 108.800 0.013 0.000 2.462 401 G HA2 -0.127 3.843 3.960 0.016 0.000 0.124 401 G HA3 -0.127 3.844 3.960 0.018 0.000 0.124 401 G C -0.788 174.121 174.900 0.015 0.000 1.062 401 G CA -0.303 44.807 45.100 0.016 0.000 0.764 401 G HN 0.167 8.464 8.290 0.011 0.000 0.485 402 T N 0.175 114.736 114.554 0.012 0.000 2.882 402 T HA 0.341 4.698 4.350 0.011 0.000 0.287 402 T C 0.245 174.951 174.700 0.010 0.000 0.992 402 T CA -0.075 62.031 62.100 0.010 0.000 1.076 402 T CB 0.720 69.593 68.868 0.008 0.000 0.961 402 T HN -0.249 7.997 8.240 0.011 0.000 0.490 403 G N 4.815 113.620 108.800 0.009 0.000 2.566 403 G HA2 -0.065 3.899 3.960 0.007 0.000 0.138 403 G HA3 -0.065 3.901 3.960 0.009 0.000 0.138 403 G C -1.997 172.907 174.900 0.007 0.000 1.133 403 G CA -0.237 44.867 45.100 0.008 0.000 1.037 403 G HN 0.064 8.359 8.290 0.009 0.000 0.491 404 L N 1.519 122.747 121.223 0.007 0.000 2.400 404 L HA 0.484 4.826 4.340 0.004 0.000 0.264 404 L C 0.060 176.934 176.870 0.006 0.000 1.061 404 L CA -0.317 54.526 54.840 0.005 0.000 0.799 404 L CB 1.736 43.797 42.059 0.004 0.000 1.240 404 L HN 0.094 8.329 8.230 0.008 0.000 0.461 405 G N 1.922 110.724 108.800 0.004 0.000 3.678 405 G HA2 0.271 4.237 3.960 0.009 0.000 0.344 405 G HA3 0.271 4.234 3.960 0.005 0.000 0.344 405 G C -0.730 174.170 174.900 -0.000 0.000 1.450 405 G CA -0.189 44.914 45.100 0.005 0.000 1.078 405 G HN 0.301 8.592 8.290 0.002 0.000 0.474 406 L N 4.462 125.684 121.223 -0.002 0.000 2.466 406 L HA 0.087 4.421 4.340 -0.009 0.000 0.248 406 L C 0.011 176.869 176.870 -0.021 0.000 1.240 406 L CA -0.674 54.160 54.840 -0.010 0.000 1.180 406 L CB -0.773 41.281 42.059 -0.008 0.000 1.413 406 L HN 0.375 8.606 8.230 0.001 0.000 0.406 407 A N 4.673 127.479 122.820 -0.023 0.000 2.929 407 A HA 0.212 4.493 4.320 -0.065 0.000 0.279 407 A C -0.942 176.604 177.584 -0.063 0.000 1.418 407 A CA -1.183 50.826 52.037 -0.047 0.000 1.035 407 A CB -1.377 17.611 19.000 -0.020 0.000 1.047 407 A HN -0.035 8.062 8.150 -0.014 0.045 0.609 408 I N -3.016 117.522 120.570 -0.053 0.000 3.279 408 I HA -0.299 3.859 4.170 -0.020 0.000 0.294 408 I C 0.584 176.661 176.117 -0.067 0.000 1.263 408 I CA 1.458 62.733 61.300 -0.041 0.000 1.389 408 I CB -0.049 37.931 38.000 -0.032 0.000 1.329 408 I HN -0.812 7.276 8.210 -0.044 0.096 0.594 409 V N -3.846 116.054 119.914 -0.023 0.000 0.500 409 V HA -0.574 3.573 4.120 0.045 0.000 0.092 409 V C 1.188 177.291 176.094 0.014 0.000 2.319 409 V CA 3.959 66.254 62.300 -0.009 0.000 3.608 409 V CB -1.450 30.316 31.823 -0.094 0.000 0.893 409 V HN 0.298 8.490 8.190 0.004 0.000 0.936 410 Q N -0.415 119.361 119.800 -0.039 0.000 2.014 410 Q HA -0.436 3.953 4.340 0.083 0.000 0.207 410 Q C 1.764 177.796 176.000 0.055 0.000 0.993 410 Q CA 3.135 58.957 55.803 0.031 0.000 0.850 410 Q CB -0.144 28.604 28.738 0.017 0.000 0.916 410 Q HN -0.414 7.719 8.270 -0.113 0.069 0.417 411 R N -2.362 118.154 120.500 0.026 0.000 2.249 411 R HA -0.246 4.100 4.340 0.010 0.000 0.230 411 R C 2.262 178.580 176.300 0.030 0.000 1.121 411 R CA 2.689 58.799 56.100 0.016 0.000 0.997 411 R CB -0.506 29.793 30.300 -0.003 0.000 0.867 411 R HN -0.526 7.749 8.270 0.007 0.000 0.465 412 I N -0.651 119.966 120.570 0.077 0.000 2.086 412 I HA -0.343 3.889 4.170 0.104 0.000 0.233 412 I C 2.326 178.611 176.117 0.282 0.000 1.060 412 I CA 2.968 64.362 61.300 0.158 0.000 1.326 412 I CB -0.840 37.273 38.000 0.189 0.000 1.067 412 I HN -0.735 7.339 8.210 0.070 0.178 0.398 413 V N -0.714 119.380 119.914 0.300 0.000 2.720 413 V HA -0.412 3.995 4.120 0.478 0.000 0.256 413 V C 2.042 178.273 176.094 0.230 0.000 1.082 413 V CA 4.000 66.503 62.300 0.338 0.000 1.101 413 V CB -0.722 31.257 31.823 0.260 0.000 0.693 413 V HN -0.475 7.858 8.190 0.238 0.000 0.479 414 D N -1.087 119.394 120.400 0.136 0.000 2.234 414 D HA -0.165 4.527 4.640 0.087 0.000 0.205 414 D C 0.857 177.168 176.300 0.018 0.000 0.962 414 D CA 2.708 56.751 54.000 0.072 0.000 0.855 414 D CB 0.360 41.184 40.800 0.041 0.000 0.951 414 D HN -0.242 8.071 8.370 0.127 0.133 0.500 415 N N -2.629 116.039 118.700 -0.054 0.000 2.463 415 N HA -0.063 4.610 4.740 -0.112 0.000 0.181 415 N C 0.492 175.862 175.510 -0.233 0.000 1.078 415 N CA 1.428 54.370 53.050 -0.178 0.000 0.902 415 N CB 0.584 38.900 38.487 -0.285 0.000 0.970 415 N HN -0.482 7.659 8.380 -0.033 0.219 0.451 416 H N -3.531 115.582 119.070 0.073 0.000 2.451 416 H HA 0.022 4.623 4.556 0.074 0.000 0.294 416 H C -0.670 174.710 175.328 0.086 0.000 1.028 416 H CA 1.544 57.645 56.048 0.087 0.000 1.349 416 H CB 1.728 31.564 29.762 0.123 0.000 1.444 416 H HN -0.827 7.320 8.280 0.050 0.164 0.538 417 N N -3.142 115.679 118.700 0.201 0.000 2.924 417 N HA -0.232 4.577 4.740 0.115 0.000 0.246 417 N C -0.933 174.673 175.510 0.161 0.000 1.120 417 N CA 0.702 53.837 53.050 0.141 0.000 0.691 417 N CB -1.030 37.518 38.487 0.102 0.000 1.036 417 N HN -0.350 8.154 8.380 0.208 0.000 0.557 418 G N -2.172 106.752 108.800 0.207 0.000 2.495 418 G HA2 0.286 4.357 3.960 0.185 0.000 0.219 418 G HA3 0.286 4.544 3.960 0.290 -0.124 0.219 418 G C -2.059 172.960 174.900 0.199 0.000 1.875 418 G CA 0.468 45.703 45.100 0.225 0.000 0.757 418 G HN -0.469 7.962 8.290 0.235 0.000 0.682 419 M N -2.140 117.622 119.600 0.270 0.000 2.755 419 M HA 0.168 4.732 4.480 0.140 0.000 0.276 419 M C -2.574 173.886 176.300 0.267 0.000 1.129 419 M CA 0.441 55.873 55.300 0.219 0.000 0.832 419 M CB 3.619 36.291 32.600 0.119 0.000 1.700 419 M HN -0.483 7.998 8.290 0.319 0.000 0.518 420 L N 2.487 123.829 121.223 0.198 0.000 2.611 420 L HA 0.459 5.006 4.340 0.151 -0.116 0.263 420 L C -2.076 174.874 176.870 0.134 0.000 0.969 420 L CA 0.468 55.410 54.840 0.170 0.000 0.894 420 L CB 2.323 44.492 42.059 0.183 0.000 1.229 420 L HN 0.222 8.542 8.230 0.150 0.000 0.416 421 E N 6.405 126.671 120.200 0.111 0.000 2.392 421 E HA 0.455 4.837 4.350 0.054 0.000 0.269 421 E C -2.085 174.542 176.600 0.045 0.000 0.924 421 E CA -1.704 54.736 56.400 0.067 0.000 0.784 421 E CB 4.332 34.071 29.700 0.065 0.000 1.292 421 E HN 0.215 8.638 8.360 0.105 0.000 0.447 422 L N -0.598 120.641 121.223 0.026 0.000 2.386 422 L HA 0.443 4.799 4.340 0.026 0.000 0.271 422 L C -0.650 176.223 176.870 0.005 0.000 0.993 422 L CA -0.526 54.328 54.840 0.023 0.000 0.819 422 L CB 3.196 45.276 42.059 0.034 0.000 1.294 422 L HN 0.346 8.583 8.230 0.011 0.000 0.414 423 G N 0.905 109.708 108.800 0.005 0.000 2.642 423 G HA2 0.464 4.423 3.960 -0.002 0.000 0.293 423 G HA3 0.464 4.424 3.960 -0.000 0.000 0.293 423 G C -2.727 172.181 174.900 0.013 0.000 1.341 423 G CA -0.148 44.954 45.100 0.003 0.000 0.916 423 G HN 0.151 8.446 8.290 0.008 0.000 0.474 424 T N 0.371 114.933 114.554 0.014 0.000 3.172 424 T HA 0.209 4.735 4.350 0.035 -0.155 0.320 424 T C -1.420 173.295 174.700 0.024 0.000 1.085 424 T CA -0.168 61.947 62.100 0.024 0.000 1.052 424 T CB 2.909 71.788 68.868 0.018 0.000 1.107 424 T HN -0.042 8.203 8.240 0.008 0.000 0.458 425 S N 4.260 119.981 115.700 0.036 0.000 2.485 425 S HA -0.006 4.477 4.470 0.022 0.000 0.312 425 S C -0.087 174.529 174.600 0.027 0.000 1.102 425 S CA -0.186 58.032 58.200 0.030 0.000 1.066 425 S CB -0.159 63.064 63.200 0.039 0.000 1.102 425 S HN 0.203 8.419 8.310 0.049 0.123 0.519 426 E N 6.441 126.652 120.200 0.018 0.000 2.476 426 E HA -0.313 4.043 4.350 0.011 0.000 0.251 426 E C -1.352 175.259 176.600 0.019 0.000 1.130 426 E CA 1.075 57.484 56.400 0.015 0.000 0.736 426 E CB -0.642 29.067 29.700 0.015 0.000 1.298 426 E HN 0.484 8.852 8.360 0.014 0.000 0.400 427 R N -6.186 114.325 120.500 0.019 0.000 3.502 427 R HA -0.332 4.019 4.340 0.020 0.000 0.266 427 R C -0.789 175.530 176.300 0.031 0.000 1.077 427 R CA 0.491 56.603 56.100 0.020 0.000 0.718 427 R CB -2.208 28.099 30.300 0.012 0.000 1.120 427 R HN 0.297 8.570 8.270 0.017 0.007 0.457 428 G N -5.954 102.871 108.800 0.042 0.000 2.775 428 G HA2 0.205 4.347 3.960 0.056 0.000 0.198 428 G HA3 0.205 4.195 3.960 0.050 0.000 0.198 428 G C -1.604 173.351 174.900 0.092 0.000 1.121 428 G CA 0.316 45.451 45.100 0.058 0.000 0.686 428 G HN -0.441 7.752 8.290 0.041 0.123 0.782 429 G N 0.871 109.727 108.800 0.094 0.000 3.428 429 G HA2 0.489 4.575 3.960 0.211 0.000 0.344 429 G HA3 0.489 4.537 3.960 0.147 0.000 0.344 429 G C -1.466 173.502 174.900 0.114 0.000 1.256 429 G CA -1.154 44.034 45.100 0.147 0.000 1.209 429 G HN -0.641 7.690 8.290 0.069 0.000 0.470 430 L N 5.757 127.037 121.223 0.095 0.000 2.380 430 L HA 0.362 4.888 4.340 0.048 -0.156 0.273 430 L C -1.938 174.963 176.870 0.050 0.000 1.138 430 L CA 0.052 54.927 54.840 0.058 0.000 0.832 430 L CB 2.052 44.137 42.059 0.043 0.000 1.124 430 L HN -0.449 7.843 8.230 0.103 0.000 0.454 431 S N 4.134 119.854 115.700 0.034 0.000 2.571 431 S HA 0.691 5.382 4.470 0.012 -0.214 0.284 431 S C -1.410 173.184 174.600 -0.010 0.000 1.128 431 S CA -1.799 56.412 58.200 0.017 0.000 0.970 431 S CB 2.146 65.366 63.200 0.032 0.000 1.039 431 S HN 0.251 8.579 8.310 0.029 0.000 0.485 432 I N 5.260 125.813 120.570 -0.028 0.000 2.440 432 I HA 0.169 4.325 4.170 -0.025 0.000 0.294 432 I C -1.050 174.976 176.117 -0.153 0.000 0.995 432 I CA -1.514 59.753 61.300 -0.056 0.000 1.306 432 I CB 0.654 38.633 38.000 -0.036 0.000 1.407 432 I HN 0.089 8.284 8.210 -0.024 0.000 0.501 433 R N 5.278 125.680 120.500 -0.164 0.000 2.312 433 R HA 0.300 4.381 4.340 -0.432 0.000 0.310 433 R C -1.984 174.115 176.300 -0.335 0.000 1.064 433 R CA -1.276 54.651 56.100 -0.290 0.000 0.983 433 R CB 1.454 31.693 30.300 -0.102 0.000 1.139 433 R HN 0.333 8.553 8.270 -0.083 0.000 0.536 434 A N 5.065 127.453 122.820 -0.719 0.000 2.305 434 A HA 0.528 4.891 4.320 -0.169 -0.145 0.322 434 A C -1.950 175.318 177.584 -0.527 0.000 1.187 434 A CA -1.892 49.776 52.037 -0.614 0.000 0.825 434 A CB 2.754 20.943 19.000 -1.352 0.000 1.164 434 A HN 0.289 7.866 8.150 -0.955 0.000 0.498 435 W N 0.550 121.847 121.300 -0.004 0.000 2.706 435 W HA 0.290 5.108 4.660 0.264 0.000 0.346 435 W C -1.019 175.604 176.519 0.174 0.000 1.071 435 W CA -0.997 56.431 57.345 0.140 0.000 1.206 435 W CB 3.983 33.484 29.460 0.069 0.000 1.413 435 W HN 0.443 8.714 8.180 0.328 0.107 0.542 436 L N 0.759 122.233 121.223 0.419 0.000 2.568 436 L HA 0.497 4.981 4.340 0.239 0.000 0.262 436 L C -2.562 174.447 176.870 0.231 0.000 0.980 436 L CA -2.311 52.679 54.840 0.250 0.000 0.882 436 L CB 3.079 45.214 42.059 0.126 0.000 1.198 436 L HN 0.709 9.236 8.230 0.496 0.000 0.425 437 P HA -0.020 4.511 4.420 0.185 0.000 0.271 437 P C -1.518 175.853 177.300 0.119 0.000 1.216 437 P CA -0.567 62.632 63.100 0.165 0.000 0.771 437 P CB 0.527 32.306 31.700 0.133 0.000 0.864 438 V N 2.514 122.485 119.914 0.096 0.000 2.743 438 V HA 0.236 4.395 4.120 0.066 0.000 0.301 438 V C -1.234 174.895 176.094 0.058 0.000 1.057 438 V CA -4.238 58.102 62.300 0.067 0.000 1.006 438 V CB 1.075 32.927 31.823 0.049 0.000 1.024 438 V HN -0.060 8.191 8.190 0.102 0.000 0.473 439 P HA 0.053 4.500 4.420 0.046 0.000 0.271 439 P C -1.123 176.198 177.300 0.036 0.000 1.233 439 P CA -0.869 62.257 63.100 0.043 0.000 0.789 439 P CB 0.549 32.273 31.700 0.040 0.000 0.951 440 V N 0.130 120.063 119.914 0.031 0.000 2.902 440 V HA -0.234 3.902 4.120 0.027 0.000 0.297 440 V C -0.566 175.542 176.094 0.024 0.000 1.230 440 V CA 2.163 64.479 62.300 0.026 0.000 1.344 440 V CB 0.360 32.196 31.823 0.022 0.000 0.889 440 V HN 0.240 8.449 8.190 0.031 0.000 0.515 441 T N 7.445 122.012 114.554 0.023 0.000 2.590 441 T HA 0.225 4.587 4.350 0.020 0.000 0.282 441 T C -1.094 173.617 174.700 0.019 0.000 0.989 441 T CA -0.778 61.334 62.100 0.021 0.000 1.091 441 T CB 1.375 70.256 68.868 0.022 0.000 1.460 441 T HN -0.244 8.010 8.240 0.023 0.000 0.499 442 R N 0.452 120.963 120.500 0.019 0.000 2.629 442 R HA 0.274 4.624 4.340 0.017 0.000 0.275 442 R C -1.406 174.906 176.300 0.019 0.000 1.719 442 R CA 0.145 56.255 56.100 0.018 0.000 1.472 442 R CB 0.327 30.636 30.300 0.016 0.000 1.237 442 R HN 0.265 8.547 8.270 0.019 0.000 0.589 443 A N 2.356 125.188 122.820 0.020 0.000 2.410 443 A HA 0.368 4.701 4.320 0.022 0.000 0.289 443 A C -0.245 177.352 177.584 0.022 0.000 1.200 443 A CA 0.166 52.216 52.037 0.022 0.000 0.751 443 A CB 0.787 19.801 19.000 0.024 0.000 1.161 443 A HN 0.309 8.471 8.150 0.020 0.000 0.459 444 Q N 1.044 120.856 119.800 0.021 0.000 2.481 444 Q HA -0.033 4.319 4.340 0.020 0.000 0.219 444 Q C 0.398 176.411 176.000 0.022 0.000 0.920 444 Q CA -0.131 55.684 55.803 0.020 0.000 0.915 444 Q CB 0.498 29.246 28.738 0.017 0.000 1.057 444 Q HN 0.667 8.949 8.270 0.021 0.000 0.581 445 G N 0.155 108.969 108.800 0.022 0.000 2.549 445 G HA2 -0.230 3.746 3.960 0.026 0.000 0.404 445 G HA3 -0.230 3.745 3.960 0.026 0.000 0.404 445 G C -1.145 173.767 174.900 0.021 0.000 1.292 445 G CA -0.958 44.156 45.100 0.024 0.000 0.935 445 G HN -0.295 8.008 8.290 0.022 0.000 0.512 446 T N 0.686 115.252 114.554 0.021 0.000 2.889 446 T HA 0.090 4.450 4.350 0.016 0.000 0.291 446 T C -0.444 174.266 174.700 0.016 0.000 0.995 446 T CA 0.303 62.414 62.100 0.017 0.000 1.092 446 T CB 0.534 69.412 68.868 0.017 0.000 0.954 446 T HN -0.120 8.134 8.240 0.023 0.000 0.506 447 T N 5.078 119.641 114.554 0.014 0.000 3.548 447 T HA 0.048 4.406 4.350 0.013 0.000 0.329 447 T C -0.791 173.915 174.700 0.011 0.000 0.960 447 T CA -0.168 61.939 62.100 0.013 0.000 1.041 447 T CB 0.838 69.713 68.868 0.013 0.000 1.065 447 T HN -0.056 8.192 8.240 0.013 0.000 0.459 448 K N 5.937 126.343 120.400 0.010 0.000 2.107 448 K HA 0.146 4.471 4.320 0.009 0.000 0.251 448 K C 0.078 176.682 176.600 0.008 0.000 1.012 448 K CA -0.234 56.058 56.287 0.009 0.000 0.920 448 K CB 0.692 33.197 32.500 0.009 0.000 1.033 448 K HN 0.138 8.395 8.250 0.011 0.000 0.478 449 E N 0.425 120.629 120.200 0.007 0.000 2.162 449 E HA 0.018 4.372 4.350 0.007 0.000 0.193 449 E C 1.112 177.716 176.600 0.006 0.000 0.953 449 E CA 0.134 56.538 56.400 0.007 0.000 0.849 449 E CB 0.354 30.058 29.700 0.006 0.000 0.810 449 E HN 0.144 8.508 8.360 0.007 0.000 0.470 450 G N 0.000 108.803 108.800 0.006 0.000 5.446 450 G HA2 0.000 nan 3.960 nan 0.000 0.244 450 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 450 G CA 0.000 45.103 45.100 0.005 0.000 0.502 450 G HN 0.000 8.294 8.290 0.006 0.000 0.925