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 1pbu_1_A DATA FIRST_RESID 276 DATA SEQUENCE AKDPFAHLPK STFALDEFKR KYSNEDTLSV ALPYFWEHFD KDGWSLWYSE DATA SEQUENCE YRFPEELTQT FMSCNLITGM FQRLDKLRKN AFASVILFGT NNSSSISGVW DATA SEQUENCE VFRGQELAFP LSPDWQVDYE SYTWRKLDPG SEETQTLVRE YFSWEGAFQH DATA SEQUENCE VGKAFNQGKI FK 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 276 A HA 0.000 4.268 4.320 -0.086 0.000 0.244 276 A C 0.000 177.531 177.584 -0.089 0.000 1.274 276 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 276 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 277 K N -0.165 120.188 120.400 -0.078 0.000 2.548 277 K HA 0.200 4.446 4.320 -0.123 0.000 0.282 277 K C -1.420 175.146 176.600 -0.056 0.000 1.006 277 K CA 0.039 56.278 56.287 -0.079 0.000 0.892 277 K CB 1.780 34.253 32.500 -0.045 0.000 1.499 277 K HN -0.348 7.864 8.250 -0.064 0.000 0.433 278 D N 0.164 120.541 120.400 -0.037 0.000 4.478 278 D HA -0.158 4.522 4.640 0.067 0.000 0.238 278 D C -0.337 175.942 176.300 -0.034 0.000 1.056 278 D CA 0.543 54.553 54.000 0.017 0.000 1.245 278 D CB 0.156 40.991 40.800 0.059 0.000 0.794 278 D HN 0.344 8.683 8.370 -0.051 0.000 0.394 279 P HA -0.134 4.186 4.420 -0.168 0.000 0.217 279 P C -0.140 177.050 177.300 -0.184 0.000 1.151 279 P CA 1.405 64.335 63.100 -0.283 0.000 0.828 279 P CB 0.502 31.878 31.700 -0.541 0.000 0.788 280 F N -3.865 116.145 119.950 0.100 0.000 2.843 280 F HA 0.144 4.625 4.527 -0.077 0.000 0.290 280 F C 0.065 175.817 175.800 -0.080 0.000 1.221 280 F CA -1.129 56.852 58.000 -0.033 0.000 1.413 280 F CB -2.110 36.837 39.000 -0.088 0.000 1.019 280 F HN -0.094 8.112 8.300 -0.157 0.000 0.512 281 A N -0.478 122.396 122.820 0.089 0.000 2.252 281 A HA 0.052 4.389 4.320 0.028 0.000 0.213 281 A C 0.573 178.177 177.584 0.033 0.000 1.188 281 A CA 0.352 52.416 52.037 0.045 0.000 0.863 281 A CB 0.748 19.777 19.000 0.048 0.000 0.893 281 A HN -0.688 7.413 8.150 0.113 0.116 0.495 282 H N -1.979 117.101 119.070 0.017 0.000 2.502 282 H HA -0.119 4.438 4.556 0.002 0.000 0.283 282 H C 0.199 175.538 175.328 0.017 0.000 1.015 282 H CA 1.178 57.232 56.048 0.009 0.000 1.298 282 H CB -0.301 29.461 29.762 0.000 0.000 1.411 282 H HN -0.616 7.764 8.280 0.166 0.000 0.556 283 L N 1.422 122.312 121.223 -0.555 0.000 2.453 283 L HA 0.146 4.281 4.340 -0.341 0.000 0.261 283 L C -0.946 175.822 176.870 -0.170 0.000 1.179 283 L CA -1.657 52.944 54.840 -0.398 0.000 0.813 283 L CB 0.260 42.064 42.059 -0.426 0.000 1.110 283 L HN -0.432 7.421 8.230 -0.539 0.054 0.466 284 P HA 0.164 4.553 4.420 -0.052 0.000 0.341 284 P C -1.434 175.824 177.300 -0.070 0.000 1.332 284 P CA -0.761 62.297 63.100 -0.071 0.000 0.769 284 P CB 0.515 32.183 31.700 -0.052 0.000 1.726 285 K N -0.755 119.616 120.400 -0.048 0.000 2.524 285 K HA -0.126 4.174 4.320 -0.033 0.000 0.279 285 K C -0.361 176.204 176.600 -0.058 0.000 0.993 285 K CA 0.658 56.921 56.287 -0.040 0.000 1.030 285 K CB 0.269 32.755 32.500 -0.024 0.000 0.891 285 K HN 0.005 8.232 8.250 -0.039 0.000 0.488 286 S N 4.465 120.137 115.700 -0.048 0.000 2.430 286 S HA 0.153 4.556 4.470 -0.112 0.000 0.282 286 S C 0.325 174.938 174.600 0.021 0.000 1.186 286 S CA -0.465 57.710 58.200 -0.042 0.000 1.060 286 S CB 0.463 63.658 63.200 -0.008 0.000 0.966 286 S HN 0.195 8.488 8.310 -0.028 0.000 0.501 287 T N 6.318 120.887 114.554 0.025 0.000 2.614 287 T HA -0.233 4.129 4.350 0.020 0.000 0.263 287 T C -0.048 174.721 174.700 0.115 0.000 1.055 287 T CA 2.697 64.826 62.100 0.049 0.000 1.162 287 T CB 0.331 69.218 68.868 0.032 0.000 0.863 287 T HN 0.346 8.576 8.240 -0.017 0.000 0.414 288 F N 2.315 122.265 119.950 -0.000 0.000 2.429 288 F HA 0.084 4.555 4.527 -0.093 0.000 0.348 288 F C -1.264 174.570 175.800 0.058 0.000 1.109 288 F CA 0.114 58.090 58.000 -0.039 0.000 1.232 288 F CB 0.971 39.868 39.000 -0.172 0.000 1.157 288 F HN -0.580 8.225 8.300 0.304 -0.323 0.564 289 A N 8.197 130.848 122.820 -0.282 0.000 2.511 289 A HA 0.260 4.619 4.320 0.065 0.000 0.340 289 A C -1.073 176.417 177.584 -0.156 0.000 1.396 289 A CA -1.674 50.297 52.037 -0.111 0.000 0.887 289 A CB 0.171 19.116 19.000 -0.092 0.000 1.145 289 A HN 0.585 8.260 8.150 -0.792 0.000 0.497 290 L N 3.244 124.472 121.223 0.008 0.000 2.013 290 L HA -0.337 3.939 4.340 -0.107 0.000 0.212 290 L C 0.477 177.315 176.870 -0.053 0.000 1.073 290 L CA 3.410 58.208 54.840 -0.069 0.000 0.753 290 L CB 0.057 42.070 42.059 -0.076 0.000 0.890 290 L HN 0.138 8.487 8.230 0.198 0.000 0.432 291 D N -4.241 116.146 120.400 -0.022 0.000 2.264 291 D HA -0.269 4.331 4.640 -0.066 0.000 0.208 291 D C 1.480 177.747 176.300 -0.055 0.000 0.966 291 D CA 2.929 56.904 54.000 -0.041 0.000 0.864 291 D CB -0.548 40.245 40.800 -0.012 0.000 0.933 291 D HN 0.111 8.495 8.370 0.023 0.000 0.499 292 E N -0.863 119.311 120.200 -0.044 0.000 2.033 292 E HA -0.177 4.130 4.350 -0.071 0.000 0.189 292 E C 2.393 178.957 176.600 -0.060 0.000 0.979 292 E CA 1.790 58.156 56.400 -0.058 0.000 0.802 292 E CB 0.063 29.737 29.700 -0.043 0.000 0.763 292 E HN -0.695 7.476 8.360 -0.040 0.164 0.449 293 F N 1.683 121.521 119.950 -0.188 0.000 2.154 293 F HA -0.415 4.030 4.527 -0.137 0.000 0.301 293 F C 1.020 176.708 175.800 -0.187 0.000 1.087 293 F CA 3.376 61.291 58.000 -0.142 0.000 1.274 293 F CB 0.133 39.097 39.000 -0.060 0.000 1.009 293 F HN -0.129 8.219 8.300 0.081 0.000 0.485 294 K N -2.097 118.132 120.400 -0.284 0.000 2.360 294 K HA -0.358 3.523 4.320 -0.733 0.000 0.201 294 K C 2.004 178.462 176.600 -0.236 0.000 1.046 294 K CA 2.396 58.436 56.287 -0.412 0.000 0.940 294 K CB -0.667 31.657 32.500 -0.293 0.000 0.748 294 K HN -0.045 8.112 8.250 -0.139 0.009 0.465 295 R N -1.114 119.274 120.500 -0.187 0.000 2.054 295 R HA -0.188 4.088 4.340 -0.107 0.000 0.223 295 R C 2.071 178.271 176.300 -0.166 0.000 1.176 295 R CA 3.272 59.287 56.100 -0.142 0.000 0.934 295 R CB 0.206 30.432 30.300 -0.123 0.000 0.828 295 R HN -0.121 7.863 8.270 -0.186 0.175 0.441 296 K N -0.549 119.718 120.400 -0.220 0.000 2.218 296 K HA -0.329 3.878 4.320 -0.189 0.000 0.205 296 K C 2.529 178.968 176.600 -0.268 0.000 1.046 296 K CA 2.840 58.986 56.287 -0.236 0.000 0.933 296 K CB -0.793 31.536 32.500 -0.284 0.000 0.728 296 K HN -0.524 7.586 8.250 -0.233 0.000 0.454 297 Y N 2.273 122.250 120.300 -0.538 0.000 2.132 297 Y HA -0.368 3.759 4.550 -0.706 0.000 0.280 297 Y C 2.353 178.014 175.900 -0.397 0.000 1.193 297 Y CA 3.497 61.226 58.100 -0.618 0.000 1.157 297 Y CB 0.163 38.169 38.460 -0.756 0.000 0.966 297 Y HN 0.285 8.328 8.280 -0.365 0.018 0.511 298 S N -3.687 111.941 115.700 -0.121 0.000 2.589 298 S HA 0.110 4.445 4.470 -0.225 0.000 0.235 298 S C 0.860 175.395 174.600 -0.108 0.000 1.051 298 S CA 0.519 58.643 58.200 -0.126 0.000 0.978 298 S CB 0.360 63.551 63.200 -0.015 0.000 0.929 298 S HN -0.307 7.943 8.310 -0.074 0.015 0.523 299 N N 0.180 118.816 118.700 -0.108 0.000 2.416 299 N HA 0.029 4.730 4.740 -0.065 0.000 0.177 299 N C -0.388 175.062 175.510 -0.100 0.000 1.036 299 N CA 1.371 54.368 53.050 -0.089 0.000 0.901 299 N CB 0.780 39.214 38.487 -0.089 0.000 0.976 299 N HN -0.147 8.073 8.380 -0.123 0.086 0.444 300 E N -0.987 119.133 120.200 -0.133 0.000 2.423 300 E HA 0.259 4.552 4.350 -0.096 0.000 0.269 300 E C -1.526 174.990 176.600 -0.140 0.000 0.948 300 E CA -1.945 54.381 56.400 -0.124 0.000 0.802 300 E CB 2.773 32.394 29.700 -0.131 0.000 1.339 300 E HN -0.308 7.828 8.360 -0.167 0.123 0.445 301 D N 2.798 123.132 120.400 -0.109 0.000 2.745 301 D HA 0.047 4.622 4.640 -0.107 0.000 0.229 301 D C 0.494 176.724 176.300 -0.116 0.000 1.088 301 D CA 0.752 54.692 54.000 -0.100 0.000 1.054 301 D CB -1.854 38.908 40.800 -0.064 0.000 1.132 301 D HN 0.436 8.752 8.370 -0.089 0.000 0.464 302 T N 2.644 117.089 114.554 -0.183 0.000 2.684 302 T HA -0.536 3.792 4.350 -0.185 -0.088 0.267 302 T C 1.349 175.983 174.700 -0.109 0.000 1.032 302 T CA 4.746 66.719 62.100 -0.212 0.000 1.155 302 T CB 0.035 68.651 68.868 -0.421 0.000 0.857 302 T HN 0.185 8.217 8.240 -0.221 0.075 0.457 303 L N -1.041 120.124 121.223 -0.098 0.000 2.064 303 L HA -0.295 4.022 4.340 -0.038 0.000 0.216 303 L C 1.171 178.042 176.870 0.000 0.000 1.077 303 L CA 2.441 57.253 54.840 -0.047 0.000 0.766 303 L CB -0.115 41.909 42.059 -0.057 0.000 0.890 303 L HN -0.069 8.056 8.230 -0.127 0.028 0.435 304 S N -4.747 110.951 115.700 -0.003 0.000 2.730 304 S HA 0.098 4.599 4.470 0.052 0.000 0.244 304 S C -0.680 173.942 174.600 0.038 0.000 1.022 304 S CA 0.412 58.627 58.200 0.026 0.000 1.014 304 S CB 1.440 64.646 63.200 0.010 0.000 0.963 304 S HN 0.016 8.305 8.310 -0.028 0.004 0.540 305 V N 1.754 121.683 119.914 0.024 0.000 3.444 305 V HA 0.038 4.176 4.120 0.031 0.000 0.210 305 V C 0.319 176.466 176.094 0.087 0.000 1.217 305 V CA 1.481 63.789 62.300 0.015 0.000 1.302 305 V CB 1.064 32.850 31.823 -0.062 0.000 1.341 305 V HN -0.321 7.730 8.190 0.006 0.143 0.522 306 A N -0.472 122.378 122.820 0.051 0.000 1.898 306 A HA -0.133 4.398 4.320 0.352 0.000 0.214 306 A C 2.137 179.989 177.584 0.445 0.000 1.183 306 A CA 2.974 55.151 52.037 0.234 0.000 0.622 306 A CB -0.599 18.322 19.000 -0.132 0.000 0.824 306 A HN -0.192 7.840 8.150 -0.052 0.086 0.444 307 L N -2.392 118.964 121.223 0.221 0.000 1.971 307 L HA -0.280 4.077 4.340 0.028 0.000 0.215 307 L C -0.707 176.354 176.870 0.318 0.000 1.072 307 L CA 5.448 60.404 54.840 0.194 0.000 0.758 307 L CB -3.038 39.123 42.059 0.169 0.000 0.889 307 L HN 0.497 8.678 8.230 0.103 0.111 0.433 308 P HA -0.218 4.393 4.420 0.319 0.000 0.216 308 P C 1.206 178.683 177.300 0.294 0.000 1.153 308 P CA 2.566 65.835 63.100 0.282 0.000 0.848 308 P CB -0.509 31.307 31.700 0.193 0.000 0.787 309 Y N -3.614 116.806 120.300 0.199 0.000 2.569 309 Y HA -0.319 4.327 4.550 0.159 0.000 0.293 309 Y C -0.367 175.709 175.900 0.293 0.000 1.144 309 Y CA 1.865 60.088 58.100 0.206 0.000 1.321 309 Y CB -0.274 38.300 38.460 0.190 0.000 0.982 309 Y HN -0.711 7.841 8.280 0.453 0.000 0.558 310 F N -1.544 118.476 119.950 0.117 0.000 2.559 310 F HA -0.007 4.596 4.527 0.127 0.000 0.286 310 F C -0.523 175.145 175.800 -0.220 0.000 1.108 310 F CA 0.677 58.613 58.000 -0.107 0.000 1.436 310 F CB 2.214 41.015 39.000 -0.332 0.000 1.130 310 F HN -0.709 7.677 8.300 0.451 0.184 0.584 311 W N -3.631 117.836 121.300 0.278 0.000 3.353 311 W HA -0.050 4.644 4.660 0.057 0.000 0.304 311 W C 0.557 177.035 176.519 -0.068 0.000 1.273 311 W CA -0.145 57.254 57.345 0.091 0.000 1.773 311 W CB 0.417 29.927 29.460 0.084 0.000 1.095 311 W HN -0.154 8.164 8.180 0.368 0.083 0.676 312 E N -2.228 117.974 120.200 0.003 0.000 2.094 312 E HA -0.012 4.206 4.350 -0.220 0.000 0.193 312 E C -0.683 175.521 176.600 -0.660 0.000 0.950 312 E CA 1.183 57.347 56.400 -0.393 0.000 0.842 312 E CB 1.355 30.703 29.700 -0.587 0.000 0.816 312 E HN -0.491 7.800 8.360 0.005 0.072 0.465 313 H N -2.275 116.839 119.070 0.073 0.000 2.651 313 H HA 0.183 4.777 4.556 0.064 0.000 0.252 313 H C -0.786 174.573 175.328 0.051 0.000 1.365 313 H CA -1.686 54.393 56.048 0.052 0.000 1.539 313 H CB 0.454 30.228 29.762 0.021 0.000 1.621 313 H HN -0.060 8.013 8.280 -0.345 0.000 0.526 314 F N 4.528 124.337 119.950 -0.235 0.000 2.000 314 F HA -0.221 3.643 4.527 -1.105 0.000 0.294 314 F C -0.762 174.761 175.800 -0.462 0.000 1.312 314 F CA 1.772 59.342 58.000 -0.717 0.000 1.152 314 F CB 1.105 39.592 39.000 -0.855 0.000 0.959 314 F HN -0.290 8.072 8.300 0.103 0.000 0.500 315 D N -4.234 115.792 120.400 -0.623 0.000 4.482 315 D HA 0.059 4.578 4.640 -0.201 0.000 0.178 315 D C -0.441 175.662 176.300 -0.327 0.000 1.148 315 D CA 0.646 54.349 54.000 -0.495 0.000 0.765 315 D CB -0.271 40.223 40.800 -0.509 0.000 1.544 315 D HN -0.156 7.922 8.370 -0.487 0.000 0.738 316 K N -3.216 117.203 120.400 0.031 0.000 2.520 316 K HA -0.213 4.310 4.320 0.337 0.000 0.197 316 K C 0.175 176.830 176.600 0.092 0.000 1.043 316 K CA 1.817 58.225 56.287 0.202 0.000 0.944 316 K CB -0.694 31.953 32.500 0.246 0.000 0.770 316 K HN -0.044 8.268 8.250 0.103 0.000 0.480 317 D N -1.124 119.288 120.400 0.021 0.000 2.347 317 D HA 0.056 4.718 4.640 0.037 0.000 0.215 317 D C 0.065 176.359 176.300 -0.011 0.000 0.976 317 D CA 1.588 55.594 54.000 0.010 0.000 0.884 317 D CB 0.406 41.201 40.800 -0.007 0.000 0.915 317 D HN -0.007 8.261 8.370 -0.016 0.093 0.526 318 G N -2.496 106.267 108.800 -0.062 0.000 2.917 318 G HA2 0.241 4.152 3.960 -0.081 0.000 0.202 318 G HA3 0.241 4.054 3.960 -0.246 0.000 0.202 318 G C -1.844 172.950 174.900 -0.178 0.000 1.302 318 G CA 0.074 45.086 45.100 -0.147 0.000 0.685 318 G HN -0.103 7.974 8.290 -0.078 0.167 0.914 319 W N 0.881 121.996 121.300 -0.309 0.000 2.112 319 W HA -0.014 4.720 4.660 -0.142 -0.159 0.349 319 W C -0.900 175.666 176.519 0.079 0.000 1.289 319 W CA 1.037 58.205 57.345 -0.294 0.000 1.256 319 W CB 1.131 30.030 29.460 -0.936 0.000 1.148 319 W HN 0.057 8.069 8.180 -0.281 0.000 0.590 320 S N -3.679 112.418 115.700 0.662 0.000 2.607 320 S HA 0.356 5.170 4.470 0.574 0.000 0.273 320 S C -1.990 173.005 174.600 0.657 0.000 1.148 320 S CA -1.524 57.033 58.200 0.595 0.000 0.833 320 S CB 2.197 65.667 63.200 0.451 0.000 1.130 320 S HN -0.080 8.706 8.310 0.793 0.000 0.470 321 L N 2.087 123.546 121.223 0.392 0.000 2.329 321 L HA 0.586 5.449 4.340 0.580 -0.175 0.279 321 L C -1.300 175.760 176.870 0.316 0.000 1.014 321 L CA -0.752 54.342 54.840 0.424 0.000 0.814 321 L CB 2.908 45.139 42.059 0.286 0.000 1.257 321 L HN 0.563 8.912 8.230 0.199 0.000 0.424 322 W N 1.742 123.326 121.300 0.473 0.000 2.521 322 W HA 0.507 5.698 4.660 0.467 -0.251 0.310 322 W C -0.923 175.929 176.519 0.556 0.000 1.000 322 W CA -1.673 55.993 57.345 0.535 0.000 1.353 322 W CB 1.372 31.257 29.460 0.709 0.000 1.276 322 W HN 0.973 9.643 8.180 0.817 0.000 0.417 323 Y N 7.183 127.755 120.300 0.453 0.000 2.346 323 Y HA 0.352 5.236 4.550 0.319 -0.143 0.330 323 Y C -1.975 174.067 175.900 0.236 0.000 1.178 323 Y CA -0.910 57.375 58.100 0.308 0.000 1.331 323 Y CB 1.605 40.177 38.460 0.187 0.000 1.253 323 Y HN 0.011 8.641 8.280 0.584 0.000 0.529 324 S N 3.466 119.079 115.700 -0.145 0.000 2.569 324 S HA 0.487 4.660 4.470 -0.623 -0.077 0.280 324 S C -2.114 172.248 174.600 -0.396 0.000 1.111 324 S CA -1.103 56.823 58.200 -0.456 0.000 0.887 324 S CB 2.429 65.314 63.200 -0.525 0.000 1.095 324 S HN 0.810 9.254 8.310 0.224 0.000 0.476 325 E N 6.768 126.757 120.200 -0.352 0.000 3.521 325 E HA 0.265 4.772 4.350 0.054 -0.124 0.183 325 E C -1.582 175.002 176.600 -0.026 0.000 0.981 325 E CA -1.640 54.691 56.400 -0.115 0.000 1.349 325 E CB 2.312 31.919 29.700 -0.155 0.000 1.102 325 E HN 0.037 8.161 8.360 -0.393 0.000 0.449 326 Y N 0.281 120.467 120.300 -0.190 0.000 2.976 326 Y HA -0.366 3.797 4.550 -0.644 0.000 0.204 326 Y C -0.470 175.244 175.900 -0.310 0.000 1.257 326 Y CA -0.040 57.833 58.100 -0.379 0.000 0.856 326 Y CB -1.215 37.043 38.460 -0.336 0.000 1.222 326 Y HN -0.654 7.671 8.280 0.075 0.000 0.442 327 R N -0.742 119.691 120.500 -0.111 0.000 2.316 327 R HA -0.354 3.878 4.340 -0.180 0.000 0.257 327 R C -0.098 176.068 176.300 -0.224 0.000 1.198 327 R CA 2.499 58.521 56.100 -0.130 0.000 1.026 327 R CB -0.247 30.040 30.300 -0.022 0.000 0.872 327 R HN 0.203 8.409 8.270 -0.107 0.000 0.482 328 F N -3.559 116.085 119.950 -0.511 0.000 2.438 328 F HA 0.416 4.711 4.527 -0.387 0.000 0.315 328 F C -1.945 173.263 175.800 -0.987 0.000 1.258 328 F CA -3.068 54.585 58.000 -0.579 0.000 1.180 328 F CB 0.185 38.946 39.000 -0.399 0.000 1.412 328 F HN -0.745 7.302 8.300 -0.294 0.077 0.544 329 P HA -0.035 3.888 4.420 -0.829 0.000 0.245 329 P C 0.627 177.734 177.300 -0.321 0.000 1.212 329 P CA 1.068 63.837 63.100 -0.551 0.000 0.774 329 P CB -0.551 30.968 31.700 -0.303 0.000 0.999 330 E N -1.578 118.463 120.200 -0.266 0.000 2.209 330 E HA -0.307 3.965 4.350 -0.130 0.000 0.196 330 E C 0.845 177.383 176.600 -0.104 0.000 0.993 330 E CA 2.432 58.740 56.400 -0.153 0.000 0.819 330 E CB -1.467 28.158 29.700 -0.126 0.000 0.745 330 E HN 0.157 8.264 8.360 -0.314 0.064 0.477 331 E N -1.059 119.057 120.200 -0.139 0.000 2.418 331 E HA -0.147 4.202 4.350 -0.002 0.000 0.197 331 E C -0.559 176.036 176.600 -0.009 0.000 1.026 331 E CA 0.183 56.553 56.400 -0.051 0.000 0.862 331 E CB 0.268 29.943 29.700 -0.043 0.000 0.799 331 E HN -0.546 7.516 8.360 -0.255 0.145 0.518 332 L N -1.368 119.829 121.223 -0.044 0.000 2.292 332 L HA 0.085 4.460 4.340 0.058 0.000 0.284 332 L C -0.435 176.427 176.870 -0.014 0.000 1.065 332 L CA 0.023 54.869 54.840 0.009 0.000 0.806 332 L CB 0.411 42.478 42.059 0.013 0.000 1.175 332 L HN -0.682 7.292 8.230 -0.125 0.181 0.431 333 T N 3.757 118.307 114.554 -0.007 0.000 3.948 333 T HA 0.304 4.797 4.350 -0.029 -0.160 0.303 333 T C -0.907 173.776 174.700 -0.029 0.000 0.942 333 T CA -0.142 61.947 62.100 -0.018 0.000 1.028 333 T CB 0.005 68.871 68.868 -0.004 0.000 1.154 333 T HN 0.267 8.513 8.240 0.009 0.000 0.471 334 Q N -0.819 118.939 119.800 -0.070 0.000 2.776 334 Q HA 0.241 4.637 4.340 -0.138 -0.138 0.347 334 Q C -0.867 174.953 176.000 -0.300 0.000 0.749 334 Q CA -0.422 55.290 55.803 -0.152 0.000 0.866 334 Q CB 2.745 31.446 28.738 -0.061 0.000 1.270 334 Q HN -0.543 7.685 8.270 -0.071 0.000 0.512 335 T N -1.097 113.078 114.554 -0.631 0.000 3.125 335 T HA 0.122 4.272 4.350 -0.332 0.000 0.252 335 T C 1.345 175.768 174.700 -0.463 0.000 0.981 335 T CA 1.439 63.193 62.100 -0.576 0.000 1.069 335 T CB 0.219 68.703 68.868 -0.640 0.000 1.091 335 T HN 0.030 7.660 8.240 -1.017 0.000 0.460 336 F N 0.812 120.744 119.950 -0.032 0.000 2.250 336 F HA -0.257 4.243 4.527 -0.044 0.000 0.301 336 F C 1.841 177.626 175.800 -0.025 0.000 1.077 336 F CA 2.520 60.501 58.000 -0.032 0.000 1.348 336 F CB -0.685 38.302 39.000 -0.023 0.000 1.040 336 F HN 0.091 7.085 8.300 -2.176 0.000 0.509 337 M N -3.081 116.569 119.600 0.083 0.000 2.394 337 M HA -0.096 4.437 4.480 0.088 0.000 0.266 337 M C 1.711 178.024 176.300 0.021 0.000 1.098 337 M CA 2.884 58.225 55.300 0.068 0.000 1.149 337 M CB 0.003 32.647 32.600 0.073 0.000 1.369 337 M HN -0.551 7.683 8.290 -0.004 0.053 0.450 338 S N 0.561 116.254 115.700 -0.012 0.000 2.387 338 S HA -0.306 4.180 4.470 0.026 0.000 0.226 338 S C 1.394 175.967 174.600 -0.045 0.000 1.026 338 S CA 3.187 61.384 58.200 -0.006 0.000 0.972 338 S CB -0.549 62.651 63.200 0.001 0.000 0.814 338 S HN -0.361 7.923 8.310 -0.042 0.000 0.477 339 C N 0.584 119.845 119.300 -0.065 0.000 2.413 339 C HA -0.389 4.003 4.460 -0.114 0.000 0.276 339 C C 1.006 175.948 174.990 -0.080 0.000 1.248 339 C CA 3.949 62.916 59.018 -0.085 0.000 1.742 339 C CB -1.230 26.468 27.740 -0.070 0.000 2.017 339 C HN -0.349 7.843 8.230 -0.064 0.000 0.481 340 N N 0.461 119.139 118.700 -0.037 0.000 2.142 340 N HA -0.191 4.535 4.740 -0.023 0.000 0.186 340 N C 2.499 177.978 175.510 -0.051 0.000 1.023 340 N CA 2.835 55.870 53.050 -0.025 0.000 0.852 340 N CB -0.309 38.186 38.487 0.015 0.000 0.998 340 N HN -0.744 7.501 8.380 -0.015 0.126 0.424 341 L N 0.594 121.791 121.223 -0.044 0.000 1.994 341 L HA -0.376 3.957 4.340 -0.012 0.000 0.208 341 L C 1.723 178.519 176.870 -0.124 0.000 1.071 341 L CA 3.500 58.318 54.840 -0.037 0.000 0.745 341 L CB 0.089 42.157 42.059 0.015 0.000 0.892 341 L HN -0.005 8.147 8.230 -0.022 0.066 0.431 342 I N -2.030 118.414 120.570 -0.210 0.000 2.113 342 I HA -0.592 3.366 4.170 -0.355 0.000 0.242 342 I C 2.134 177.756 176.117 -0.826 0.000 1.064 342 I CA 4.172 65.195 61.300 -0.461 0.000 1.320 342 I CB -0.192 37.538 38.000 -0.451 0.000 1.028 342 I HN 0.251 8.373 8.210 -0.147 0.000 0.406 343 T N 0.964 115.159 114.554 -0.597 0.000 2.833 343 T HA -0.333 3.543 4.350 -0.791 0.000 0.269 343 T C 2.020 176.637 174.700 -0.138 0.000 1.054 343 T CA 5.082 66.935 62.100 -0.412 0.000 1.135 343 T CB -0.776 68.034 68.868 -0.096 0.000 0.869 343 T HN -0.464 7.541 8.240 -0.392 0.000 0.466 344 G N 0.842 109.585 108.800 -0.095 0.000 2.442 344 G HA2 -0.321 3.660 3.960 0.036 0.000 0.219 344 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 344 G C 0.815 175.734 174.900 0.032 0.000 1.141 344 G CA 1.789 46.888 45.100 -0.001 0.000 0.763 344 G HN -0.048 8.068 8.290 -0.124 0.099 0.554 345 M N 1.829 121.417 119.600 -0.019 0.000 2.080 345 M HA -0.446 4.085 4.480 0.084 0.000 0.260 345 M C 1.952 178.358 176.300 0.177 0.000 1.068 345 M CA 3.837 59.169 55.300 0.054 0.000 1.109 345 M CB 0.113 32.714 32.600 0.001 0.000 1.342 345 M HN -0.608 7.605 8.290 -0.118 0.006 0.405 346 F N -3.090 116.885 119.950 0.042 0.000 2.250 346 F HA -0.319 4.234 4.527 0.043 0.000 0.301 346 F C 1.973 177.877 175.800 0.173 0.000 1.077 346 F CA 0.820 58.890 58.000 0.115 0.000 1.348 346 F CB -1.667 37.454 39.000 0.201 0.000 1.040 346 F HN -0.586 7.597 8.300 -0.032 0.097 0.509 347 Q N -3.951 116.024 119.800 0.293 0.000 2.311 347 Q HA -0.272 4.197 4.340 0.215 0.000 0.203 347 Q C 2.574 178.680 176.000 0.177 0.000 0.954 347 Q CA 1.699 57.625 55.803 0.205 0.000 0.885 347 Q CB -0.154 28.671 28.738 0.144 0.000 0.963 347 Q HN -0.366 7.924 8.270 0.238 0.123 0.471 348 R N -0.511 120.090 120.500 0.167 0.000 2.090 348 R HA -0.199 4.242 4.340 0.168 0.000 0.228 348 R C 1.507 177.943 176.300 0.227 0.000 1.110 348 R CA 2.445 58.651 56.100 0.178 0.000 0.973 348 R CB 0.500 30.891 30.300 0.152 0.000 0.869 348 R HN -0.403 7.827 8.270 0.165 0.139 0.440 349 L N -2.544 118.750 121.223 0.118 0.000 2.862 349 L HA 0.085 4.150 4.340 -0.457 0.000 0.240 349 L C -0.672 176.314 176.870 0.193 0.000 1.283 349 L CA -0.274 54.517 54.840 -0.080 0.000 1.117 349 L CB -1.954 39.988 42.059 -0.195 0.000 1.444 349 L HN -0.203 8.042 8.230 0.151 0.076 0.456 350 D N 1.140 121.675 120.400 0.225 0.000 2.216 350 D HA -0.131 4.606 4.640 0.162 0.000 0.208 350 D C 0.528 176.926 176.300 0.164 0.000 0.960 350 D CA 2.629 56.737 54.000 0.181 0.000 0.861 350 D CB 1.178 42.073 40.800 0.159 0.000 0.985 350 D HN -0.462 7.953 8.370 0.251 0.106 0.493 351 K N -2.784 117.769 120.400 0.255 0.000 2.551 351 K HA -0.132 4.307 4.320 0.197 0.000 0.192 351 K C 0.328 177.160 176.600 0.387 0.000 1.027 351 K CA 0.804 57.269 56.287 0.296 0.000 1.059 351 K CB -0.447 32.224 32.500 0.285 0.000 0.831 351 K HN -0.277 8.158 8.250 0.308 0.000 0.508 352 L N -1.155 120.176 121.223 0.180 0.000 2.433 352 L HA 0.116 4.499 4.340 0.071 0.000 0.200 352 L C 1.178 178.073 176.870 0.042 0.000 1.059 352 L CA 1.091 55.897 54.840 -0.057 0.000 0.835 352 L CB 1.618 43.245 42.059 -0.721 0.000 1.076 352 L HN -0.642 7.532 8.230 0.132 0.135 0.481 353 R N -0.912 119.521 120.500 -0.111 0.000 2.211 353 R HA -0.299 3.828 4.340 -0.653 -0.179 0.240 353 R C 2.223 178.443 176.300 -0.133 0.000 1.144 353 R CA 2.709 58.554 56.100 -0.423 0.000 0.992 353 R CB -1.003 28.879 30.300 -0.696 0.000 0.869 353 R HN -0.329 7.914 8.270 -0.045 0.000 0.462 354 K N -4.006 116.396 120.400 0.004 0.000 2.520 354 K HA -0.185 4.158 4.320 0.038 0.000 0.197 354 K C -0.082 176.601 176.600 0.138 0.000 1.043 354 K CA 1.964 58.294 56.287 0.071 0.000 0.944 354 K CB -0.553 32.007 32.500 0.099 0.000 0.770 354 K HN 0.174 8.389 8.250 0.027 0.051 0.480 355 N N -1.302 117.511 118.700 0.189 0.000 2.453 355 N HA 0.108 5.017 4.740 0.282 0.000 0.267 355 N C -2.623 173.076 175.510 0.315 0.000 1.482 355 N CA 0.171 53.346 53.050 0.208 0.000 0.841 355 N CB 1.647 40.211 38.487 0.128 0.000 1.408 355 N HN -0.156 8.160 8.380 0.173 0.168 0.490 356 A N -3.075 119.944 122.820 0.331 0.000 2.597 356 A HA 0.374 5.124 4.320 0.579 -0.083 0.292 356 A C -3.118 174.515 177.584 0.082 0.000 1.057 356 A CA -0.124 52.136 52.037 0.372 0.000 0.674 356 A CB 3.021 22.370 19.000 0.581 0.000 1.278 356 A HN -0.578 7.581 8.150 0.171 0.094 0.416 357 F N 0.582 120.471 119.950 -0.102 0.000 2.685 357 F HA 0.695 5.086 4.527 -0.566 -0.203 0.315 357 F C -2.753 173.039 175.800 -0.013 0.000 1.126 357 F CA -1.352 56.501 58.000 -0.246 0.000 0.950 357 F CB 4.529 43.338 39.000 -0.317 0.000 1.360 357 F HN 0.130 8.558 8.300 0.213 0.000 0.469 358 A N 0.241 122.798 122.820 -0.437 0.000 2.610 358 A HA 0.662 5.042 4.320 -0.114 -0.129 0.291 358 A C -2.072 175.031 177.584 -0.802 0.000 1.086 358 A CA -0.604 51.126 52.037 -0.512 0.000 0.677 358 A CB 3.200 21.551 19.000 -1.082 0.000 1.278 358 A HN 0.179 7.480 8.150 -1.414 0.000 0.414 359 S N -0.733 114.778 115.700 -0.315 0.000 2.422 359 S HA 0.424 4.963 4.470 -0.105 -0.132 0.226 359 S C -0.780 173.960 174.600 0.233 0.000 1.242 359 S CA -1.089 57.131 58.200 0.033 0.000 1.231 359 S CB 0.401 63.809 63.200 0.348 0.000 1.067 359 S HN 0.084 8.299 8.310 -0.158 0.000 0.462 360 V N 2.474 122.403 119.914 0.025 0.000 2.694 360 V HA -0.275 4.093 4.120 0.198 -0.129 0.306 360 V C -1.320 174.876 176.094 0.169 0.000 1.054 360 V CA 1.902 64.279 62.300 0.128 0.000 1.161 360 V CB 0.265 32.133 31.823 0.075 0.000 0.916 360 V HN -0.148 7.946 8.190 -0.160 0.000 0.490 361 I N 4.813 125.504 120.570 0.202 0.000 2.545 361 I HA 0.236 4.339 4.170 -0.310 -0.119 0.292 361 I C -2.018 174.006 176.117 -0.154 0.000 1.040 361 I CA -1.473 59.718 61.300 -0.181 0.000 1.068 361 I CB 3.949 41.674 38.000 -0.458 0.000 1.251 361 I HN 0.733 9.179 8.210 0.394 0.000 0.424 362 L N 6.203 127.217 121.223 -0.348 0.000 2.276 362 L HA 0.533 5.035 4.340 0.058 -0.126 0.286 362 L C -2.255 174.386 176.870 -0.383 0.000 1.061 362 L CA -0.821 53.905 54.840 -0.191 0.000 0.807 362 L CB 1.422 43.361 42.059 -0.199 0.000 1.177 362 L HN 0.503 8.300 8.230 -0.537 0.111 0.429 363 F N 4.458 124.322 119.950 -0.144 0.000 2.613 363 F HA 1.032 5.561 4.527 -0.228 -0.139 0.342 363 F C 0.729 176.457 175.800 -0.120 0.000 1.066 363 F CA -2.166 55.739 58.000 -0.158 0.000 1.002 363 F CB 3.576 42.509 39.000 -0.111 0.000 1.319 363 F HN 0.669 9.173 8.300 0.341 0.000 0.495 364 G N 0.139 109.007 108.800 0.113 0.000 2.833 364 G HA2 -0.368 3.619 3.960 0.045 0.000 0.260 364 G HA3 -0.368 3.783 3.960 0.033 -0.172 0.260 364 G C -1.810 173.076 174.900 -0.023 0.000 1.412 364 G CA 0.203 45.326 45.100 0.039 0.000 0.986 364 G HN 0.199 8.574 8.290 0.142 0.000 0.556 365 T N -0.474 114.050 114.554 -0.050 0.000 2.676 365 T HA 0.107 4.381 4.350 -0.126 0.000 0.299 365 T C -0.814 173.825 174.700 -0.101 0.000 1.657 365 T CA -1.954 60.093 62.100 -0.089 0.000 0.985 365 T CB 0.621 69.450 68.868 -0.065 0.000 1.926 365 T HN -0.712 7.504 8.240 -0.040 0.000 0.456 366 N N 0.605 119.235 118.700 -0.117 0.000 2.043 366 N HA -0.273 4.559 4.740 -0.122 -0.165 0.193 366 N C 2.014 177.489 175.510 -0.059 0.000 1.037 366 N CA 3.601 56.591 53.050 -0.099 0.000 0.851 366 N CB -0.408 38.034 38.487 -0.075 0.000 1.027 366 N HN 0.350 8.659 8.380 -0.118 0.000 0.422 367 N N -2.327 116.346 118.700 -0.045 0.000 2.104 367 N HA -0.253 4.470 4.740 -0.028 0.000 0.190 367 N C -0.261 175.228 175.510 -0.035 0.000 1.024 367 N CA 1.807 54.837 53.050 -0.033 0.000 0.853 367 N CB 0.124 38.596 38.487 -0.025 0.000 1.008 367 N HN 0.280 8.632 8.380 -0.046 0.000 0.424 368 S N -3.228 112.450 115.700 -0.037 0.000 2.385 368 S HA 0.044 4.486 4.470 -0.046 0.000 0.191 368 S C -1.319 173.263 174.600 -0.031 0.000 1.196 368 S CA -0.939 57.238 58.200 -0.039 0.000 1.178 368 S CB 0.354 63.531 63.200 -0.038 0.000 1.258 368 S HN -0.510 7.778 8.310 -0.037 0.000 0.430 369 S N 6.262 121.944 115.700 -0.030 0.000 2.640 369 S HA 0.528 5.148 4.470 0.007 -0.146 0.262 369 S C -0.724 173.884 174.600 0.014 0.000 1.232 369 S CA -0.256 57.942 58.200 -0.003 0.000 0.988 369 S CB 1.230 64.424 63.200 -0.009 0.000 1.034 369 S HN 0.208 8.495 8.310 -0.039 0.000 0.569 370 S N -1.195 114.555 115.700 0.083 0.000 2.552 370 S HA 0.183 4.687 4.470 0.057 0.000 0.272 370 S C -2.483 172.277 174.600 0.266 0.000 1.150 370 S CA -0.303 57.960 58.200 0.104 0.000 0.849 370 S CB 1.519 64.728 63.200 0.014 0.000 1.113 370 S HN -0.283 8.103 8.310 0.126 0.000 0.458 371 I N 3.457 124.234 120.570 0.345 0.000 2.404 371 I HA 0.740 5.370 4.170 0.456 -0.186 0.293 371 I C -0.728 175.627 176.117 0.396 0.000 0.992 371 I CA -1.034 60.514 61.300 0.414 0.000 1.149 371 I CB 2.995 41.224 38.000 0.381 0.000 1.315 371 I HN 0.557 8.962 8.210 0.326 0.000 0.446 372 S N 4.530 120.542 115.700 0.521 0.000 2.697 372 S HA 0.736 5.516 4.470 0.337 -0.109 0.289 372 S C -1.349 173.566 174.600 0.526 0.000 1.149 372 S CA -1.688 56.792 58.200 0.467 0.000 0.850 372 S CB 3.648 67.089 63.200 0.402 0.000 1.151 372 S HN 0.467 9.210 8.310 0.723 0.000 0.491 373 G N -2.842 106.078 108.800 0.201 0.000 2.337 373 G HA2 0.076 3.455 3.960 -0.968 0.000 0.298 373 G HA3 0.076 4.138 3.960 0.172 0.000 0.298 373 G C -3.544 171.426 174.900 0.115 0.000 1.335 373 G CA 0.689 45.717 45.100 -0.119 0.000 0.875 373 G HN 0.141 8.574 8.290 0.239 0.000 0.579 374 V N -0.951 119.065 119.914 0.170 0.000 2.656 374 V HA 0.769 5.495 4.120 0.685 -0.195 0.307 374 V C -1.285 175.108 176.094 0.499 0.000 1.051 374 V CA -2.043 60.555 62.300 0.496 0.000 0.893 374 V CB 3.131 35.233 31.823 0.464 0.000 0.999 374 V HN 0.282 8.509 8.190 0.061 0.000 0.426 375 W N 4.271 125.795 121.300 0.374 0.000 2.820 375 W HA 0.593 5.499 4.660 0.185 -0.135 0.350 375 W C -1.523 175.034 176.519 0.063 0.000 1.116 375 W CA -2.034 55.410 57.345 0.166 0.000 1.146 375 W CB 3.499 33.029 29.460 0.116 0.000 1.433 375 W HN 0.878 9.531 8.180 0.980 0.115 0.561 376 V N -1.689 118.217 119.914 -0.014 0.000 2.686 376 V HA 0.945 5.545 4.120 0.420 -0.228 0.306 376 V C -1.281 174.780 176.094 -0.055 0.000 1.065 376 V CA -1.697 60.692 62.300 0.149 0.000 0.894 376 V CB 2.368 34.320 31.823 0.215 0.000 1.004 376 V HN 0.986 9.145 8.190 -0.051 0.000 0.424 377 F N 4.552 124.934 119.950 0.719 0.000 2.588 377 F HA 0.426 5.158 4.527 0.342 0.000 0.310 377 F C -1.294 174.569 175.800 0.106 0.000 1.082 377 F CA -1.215 57.027 58.000 0.404 0.000 0.929 377 F CB 4.376 43.552 39.000 0.294 0.000 1.254 377 F HN -0.118 8.634 8.300 0.754 0.000 0.455 378 R N 2.538 122.576 120.500 -0.771 0.000 3.863 378 R HA 0.200 3.929 4.340 -1.019 0.000 0.304 378 R C -1.588 174.306 176.300 -0.677 0.000 1.485 378 R CA -2.504 52.790 56.100 -1.345 0.000 1.355 378 R CB -1.457 27.482 30.300 -2.269 0.000 1.457 378 R HN 0.174 7.601 8.270 -1.406 0.000 0.669 379 G N -2.346 106.468 108.800 0.022 0.000 2.548 379 G HA2 0.075 4.118 3.960 0.139 0.000 0.301 379 G HA3 0.075 4.340 3.960 0.508 0.000 0.301 379 G C -0.906 174.211 174.900 0.361 0.000 1.349 379 G CA 0.024 45.293 45.100 0.280 0.000 0.792 379 G HN -0.889 7.459 8.290 0.171 0.045 0.481 380 Q N -2.179 117.818 119.800 0.329 0.000 2.181 380 Q HA -0.244 4.280 4.340 0.306 0.000 0.205 380 Q C 0.045 176.348 176.000 0.505 0.000 0.980 380 Q CA 2.478 58.483 55.803 0.337 0.000 0.862 380 Q CB 0.278 29.160 28.738 0.241 0.000 0.905 380 Q HN 0.225 8.673 8.270 0.295 0.000 0.429 381 E N -3.493 116.991 120.200 0.473 0.000 2.239 381 E HA 0.128 4.878 4.350 0.667 0.000 0.261 381 E C 0.870 177.617 176.600 0.245 0.000 1.016 381 E CA -1.501 55.158 56.400 0.430 0.000 0.882 381 E CB 0.953 30.766 29.700 0.189 0.000 1.190 381 E HN -0.545 8.036 8.360 0.402 0.020 0.415 382 L N -3.504 117.426 121.223 -0.489 0.000 2.645 382 L HA 0.063 3.710 4.340 -1.155 0.000 0.235 382 L C -0.141 175.978 176.870 -1.253 0.000 1.150 382 L CA 1.547 55.538 54.840 -1.415 0.000 0.911 382 L CB -0.435 40.179 42.059 -2.408 0.000 1.077 382 L HN 0.230 8.209 8.230 -0.419 0.000 0.438 383 A N -3.008 119.560 122.820 -0.420 0.000 2.097 383 A HA -0.457 3.827 4.320 -0.060 0.000 0.229 383 A C 1.015 178.492 177.584 -0.178 0.000 0.571 383 A CA 2.397 54.304 52.037 -0.217 0.000 1.156 383 A CB -2.541 16.338 19.000 -0.201 0.000 1.413 383 A HN 0.153 8.091 8.150 -0.159 0.116 0.705 384 F N -1.168 118.416 119.950 -0.609 0.000 2.063 384 F HA -0.292 4.221 4.527 -0.114 -0.055 0.298 384 F C -0.048 175.590 175.800 -0.270 0.000 1.109 384 F CA 5.118 62.863 58.000 -0.424 0.000 1.212 384 F CB -2.541 36.013 39.000 -0.743 0.000 0.973 384 F HN -0.255 7.697 8.300 -0.434 0.088 0.480 385 P HA -0.130 4.274 4.420 -0.028 0.000 0.226 385 P C -0.287 176.974 177.300 -0.064 0.000 1.153 385 P CA 1.891 64.966 63.100 -0.041 0.000 0.777 385 P CB -0.496 31.198 31.700 -0.011 0.000 0.794 386 L N -5.154 116.026 121.223 -0.072 0.000 2.395 386 L HA -0.024 4.248 4.340 -0.113 0.000 0.218 386 L C 0.070 176.834 176.870 -0.176 0.000 1.130 386 L CA 0.551 55.321 54.840 -0.115 0.000 0.826 386 L CB 0.372 42.330 42.059 -0.168 0.000 0.941 386 L HN -0.467 7.530 8.230 -0.057 0.199 0.451 387 S N -2.965 112.619 115.700 -0.193 0.000 2.649 387 S HA 0.387 4.647 4.470 -0.351 0.000 0.274 387 S C -2.020 172.351 174.600 -0.382 0.000 1.176 387 S CA -3.048 54.903 58.200 -0.414 0.000 0.988 387 S CB 2.189 64.843 63.200 -0.910 0.000 1.071 387 S HN -0.699 7.436 8.310 -0.066 0.136 0.478 388 P HA 0.098 4.370 4.420 -0.246 0.000 0.239 388 P C -0.377 176.730 177.300 -0.322 0.000 1.184 388 P CA 0.696 63.637 63.100 -0.265 0.000 0.760 388 P CB 0.028 31.620 31.700 -0.180 0.000 0.884 389 D N -0.233 119.856 120.400 -0.519 0.000 2.182 389 D HA -0.201 4.204 4.640 -0.392 0.000 0.201 389 D C 0.499 176.552 176.300 -0.412 0.000 0.986 389 D CA 2.801 56.433 54.000 -0.614 0.000 0.847 389 D CB -0.038 40.057 40.800 -1.174 0.000 0.942 389 D HN -0.490 7.388 8.370 -0.644 0.105 0.467 390 W N -1.968 119.119 121.300 -0.355 0.000 1.817 390 W HA 0.251 4.676 4.660 -0.391 0.000 0.289 390 W C -1.690 174.483 176.519 -0.578 0.000 0.841 390 W CA -1.955 55.091 57.345 -0.498 0.000 2.216 390 W CB -1.718 27.268 29.460 -0.791 0.000 2.396 390 W HN -0.200 7.655 8.180 -0.380 0.096 0.421 391 Q N -0.718 118.859 119.800 -0.371 0.000 2.409 391 Q HA 0.032 3.109 4.340 -2.104 0.000 0.345 391 Q C -0.940 174.936 176.000 -0.207 0.000 0.847 391 Q CA -0.410 54.889 55.803 -0.840 0.000 1.092 391 Q CB 1.682 30.063 28.738 -0.595 0.000 1.377 391 Q HN -0.251 7.900 8.270 -0.197 0.000 0.399 392 V N 1.353 121.268 119.914 0.001 0.000 2.418 392 V HA -0.084 4.099 4.120 0.106 0.000 0.208 392 V C 1.413 177.695 176.094 0.314 0.000 1.093 392 V CA 1.877 64.264 62.300 0.144 0.000 1.139 392 V CB 0.101 31.990 31.823 0.110 0.000 0.720 392 V HN -0.317 7.853 8.190 -0.032 0.000 0.483 393 D N -2.513 118.085 120.400 0.330 0.000 2.369 393 D HA 0.186 4.976 4.640 0.250 0.000 0.211 393 D C 1.518 178.088 176.300 0.450 0.000 1.077 393 D CA 0.177 54.368 54.000 0.319 0.000 0.842 393 D CB -0.224 40.720 40.800 0.241 0.000 0.947 393 D HN 0.101 8.639 8.370 0.279 0.000 0.509 394 Y N -2.001 118.433 120.300 0.223 0.000 2.283 394 Y HA -0.302 4.399 4.550 0.253 0.000 0.285 394 Y C 1.194 177.334 175.900 0.400 0.000 1.176 394 Y CA 0.344 58.587 58.100 0.238 0.000 1.229 394 Y CB -1.478 36.943 38.460 -0.065 0.000 0.975 394 Y HN -0.005 8.657 8.280 0.737 0.059 0.537 395 E N -1.288 118.765 120.200 -0.246 0.000 2.150 395 E HA -0.357 3.636 4.350 -0.596 0.000 0.193 395 E C 0.982 177.555 176.600 -0.045 0.000 0.985 395 E CA 2.353 58.547 56.400 -0.344 0.000 0.814 395 E CB -0.313 29.221 29.700 -0.276 0.000 0.752 395 E HN 0.061 8.374 8.360 -0.019 0.036 0.466 396 S N -3.254 112.471 115.700 0.041 0.000 2.547 396 S HA -0.188 4.236 4.470 -0.077 0.000 0.235 396 S C -0.166 174.490 174.600 0.095 0.000 0.980 396 S CA 1.677 59.880 58.200 0.005 0.000 0.941 396 S CB 0.375 63.519 63.200 -0.095 0.000 0.763 396 S HN -0.578 7.777 8.310 0.102 0.016 0.532 397 Y N 0.504 120.802 120.300 -0.004 0.000 2.446 397 Y HA 0.126 4.693 4.550 -0.113 -0.085 0.338 397 Y C -0.202 175.330 175.900 -0.613 0.000 1.055 397 Y CA -0.618 57.289 58.100 -0.323 0.000 1.101 397 Y CB 2.080 40.123 38.460 -0.695 0.000 1.221 397 Y HN -0.600 7.688 8.280 0.333 0.192 0.460 398 T N -0.496 113.757 114.554 -0.501 0.000 2.868 398 T HA -0.081 4.142 4.350 -0.210 0.000 0.292 398 T C -1.107 173.101 174.700 -0.819 0.000 1.028 398 T CA -0.616 61.215 62.100 -0.448 0.000 1.059 398 T CB 0.682 69.369 68.868 -0.301 0.000 0.991 398 T HN 0.313 8.302 8.240 -0.418 0.000 0.531 399 W N 0.050 121.383 121.300 0.055 0.000 3.089 399 W HA 0.394 5.351 4.660 0.236 -0.156 0.333 399 W C -1.014 175.783 176.519 0.464 0.000 1.053 399 W CA -0.863 56.624 57.345 0.236 0.000 1.257 399 W CB 2.432 31.922 29.460 0.050 0.000 1.281 399 W HN -0.101 8.166 8.180 0.145 0.000 0.427 400 R N 2.208 123.048 120.500 0.565 0.000 2.561 400 R HA 0.483 4.982 4.340 0.264 0.000 0.297 400 R C -1.224 175.041 176.300 -0.059 0.000 0.969 400 R CA -1.711 54.550 56.100 0.270 0.000 0.879 400 R CB 2.936 33.348 30.300 0.185 0.000 1.178 400 R HN -0.030 8.522 8.270 0.470 0.000 0.445 401 K N 3.811 123.821 120.400 -0.649 0.000 2.414 401 K HA 0.403 4.363 4.320 -0.995 -0.237 0.272 401 K C -0.164 176.300 176.600 -0.227 0.000 0.993 401 K CA 0.968 56.816 56.287 -0.731 0.000 0.964 401 K CB 0.606 32.687 32.500 -0.698 0.000 0.925 401 K HN 0.209 8.066 8.250 -0.654 0.000 0.487 402 L N 0.532 121.682 121.223 -0.123 0.000 2.322 402 L HA 0.393 4.719 4.340 -0.023 0.000 0.252 402 L C -1.037 175.830 176.870 -0.005 0.000 1.055 402 L CA -1.376 53.451 54.840 -0.022 0.000 0.849 402 L CB 3.608 45.688 42.059 0.035 0.000 1.446 402 L HN -0.237 7.904 8.230 -0.148 0.000 0.416 403 D N 1.351 121.749 120.400 -0.003 0.000 2.249 403 D HA 0.332 4.982 4.640 0.017 0.000 0.246 403 D C -0.684 175.618 176.300 0.003 0.000 1.114 403 D CA -2.184 51.816 54.000 0.000 0.000 0.854 403 D CB 1.828 42.615 40.800 -0.020 0.000 1.132 403 D HN 0.167 8.530 8.370 -0.012 0.000 0.461 404 P HA 0.000 4.537 4.420 0.194 0.000 0.247 404 P C -1.313 175.940 177.300 -0.079 0.000 1.225 404 P CA 0.276 63.438 63.100 0.103 0.000 0.768 404 P CB 0.478 32.267 31.700 0.149 0.000 1.020 405 G N -3.327 105.407 108.800 -0.111 0.000 4.885 405 G HA2 0.177 3.954 3.960 -0.304 0.000 0.263 405 G HA3 0.177 4.062 3.960 -0.124 0.000 0.263 405 G C -0.825 173.983 174.900 -0.154 0.000 1.168 405 G CA -0.635 44.358 45.100 -0.178 0.000 0.906 405 G HN -0.317 7.827 8.290 -0.068 0.105 0.575 406 S N -0.487 115.116 115.700 -0.161 0.000 2.549 406 S HA 0.029 4.435 4.470 -0.106 0.000 0.260 406 S C -0.072 174.420 174.600 -0.181 0.000 1.217 406 S CA -0.326 57.792 58.200 -0.138 0.000 1.001 406 S CB 1.779 64.916 63.200 -0.105 0.000 1.059 406 S HN -0.255 8.225 8.310 -0.188 -0.284 0.537 407 E N 0.784 120.893 120.200 -0.152 0.000 2.244 407 E HA 0.018 4.251 4.350 -0.195 0.000 0.196 407 E C 1.219 177.718 176.600 -0.168 0.000 0.939 407 E CA 3.236 59.538 56.400 -0.163 0.000 0.884 407 E CB 0.215 29.843 29.700 -0.119 0.000 0.850 407 E HN 0.326 8.612 8.360 -0.123 0.000 0.481 408 E N 0.362 120.475 120.200 -0.145 0.000 2.021 408 E HA -0.141 4.117 4.350 -0.154 0.000 0.189 408 E C 2.280 178.779 176.600 -0.170 0.000 0.980 408 E CA 3.377 59.685 56.400 -0.153 0.000 0.803 408 E CB -0.235 29.382 29.700 -0.138 0.000 0.766 408 E HN -0.521 7.763 8.360 -0.126 0.000 0.449 409 T N 2.179 116.651 114.554 -0.137 0.000 2.649 409 T HA -0.469 3.839 4.350 -0.069 0.000 0.268 409 T C 2.261 176.914 174.700 -0.079 0.000 1.036 409 T CA 4.621 66.673 62.100 -0.079 0.000 1.157 409 T CB -0.595 68.255 68.868 -0.031 0.000 0.861 409 T HN -0.228 7.939 8.240 -0.122 0.000 0.445 410 Q N -1.024 118.643 119.800 -0.223 0.000 2.167 410 Q HA -0.183 3.968 4.340 -0.315 0.000 0.202 410 Q C 2.746 178.628 176.000 -0.196 0.000 0.970 410 Q CA 2.594 58.184 55.803 -0.355 0.000 0.855 410 Q CB -1.131 27.230 28.738 -0.628 0.000 0.911 410 Q HN -0.017 8.096 8.270 -0.259 0.001 0.438 411 T N 3.731 118.175 114.554 -0.183 0.000 2.735 411 T HA -0.323 3.934 4.350 -0.154 0.000 0.256 411 T C 1.752 176.368 174.700 -0.140 0.000 1.042 411 T CA 4.720 66.724 62.100 -0.160 0.000 1.147 411 T CB 0.082 68.856 68.868 -0.157 0.000 0.865 411 T HN -0.004 7.956 8.240 -0.186 0.168 0.421 412 L N 1.087 122.224 121.223 -0.142 0.000 1.997 412 L HA -0.514 3.764 4.340 -0.105 0.000 0.216 412 L C 1.922 178.890 176.870 0.164 0.000 1.074 412 L CA 3.455 58.275 54.840 -0.033 0.000 0.763 412 L CB -0.845 41.154 42.059 -0.099 0.000 0.890 412 L HN 0.388 8.405 8.230 -0.179 0.105 0.434 413 V N -1.277 118.636 119.914 -0.001 0.000 2.231 413 V HA -0.659 3.259 4.120 -0.337 0.000 0.248 413 V C 1.714 177.559 176.094 -0.415 0.000 1.054 413 V CA 4.524 66.579 62.300 -0.408 0.000 1.015 413 V CB -0.189 31.301 31.823 -0.555 0.000 0.638 413 V HN 0.427 8.491 8.190 -0.026 0.110 0.444 414 R N -1.623 118.751 120.500 -0.210 0.000 2.103 414 R HA -0.429 3.831 4.340 -0.134 0.000 0.242 414 R C 2.312 178.554 176.300 -0.097 0.000 1.142 414 R CA 3.349 59.372 56.100 -0.129 0.000 0.960 414 R CB -0.570 29.674 30.300 -0.092 0.000 0.858 414 R HN -0.551 7.639 8.270 -0.133 0.000 0.439 415 E N -0.509 119.600 120.200 -0.151 0.000 2.046 415 E HA -0.208 3.898 4.350 -0.407 0.000 0.190 415 E C 2.824 179.419 176.600 -0.008 0.000 0.982 415 E CA 3.056 59.230 56.400 -0.376 0.000 0.800 415 E CB -0.096 29.122 29.700 -0.803 0.000 0.756 415 E HN 0.105 8.290 8.360 -0.137 0.092 0.449 416 Y N -1.770 118.829 120.300 0.498 0.000 2.497 416 Y HA -0.310 4.964 4.550 1.208 0.000 0.292 416 Y C 1.797 178.212 175.900 0.857 0.000 1.137 416 Y CA 3.590 62.231 58.100 0.903 0.000 1.285 416 Y CB -0.299 38.670 38.460 0.848 0.000 0.991 416 Y HN 0.460 8.827 8.280 0.324 0.107 0.556 417 F N -5.080 115.005 119.950 0.225 0.000 2.602 417 F HA 0.250 4.795 4.527 0.031 0.000 0.284 417 F C 0.711 176.195 175.800 -0.527 0.000 1.111 417 F CA -0.864 57.062 58.000 -0.123 0.000 1.405 417 F CB 1.938 40.849 39.000 -0.149 0.000 1.121 417 F HN -0.379 8.072 8.300 0.508 0.153 0.603 418 S N -3.210 112.421 115.700 -0.115 0.000 2.456 418 S HA -0.083 4.170 4.470 -0.363 0.000 0.224 418 S C 0.781 175.311 174.600 -0.117 0.000 1.035 418 S CA 1.417 59.484 58.200 -0.222 0.000 0.940 418 S CB 1.823 64.942 63.200 -0.135 0.000 0.799 418 S HN -0.186 8.153 8.310 0.049 0.000 0.508 419 W N -3.111 118.184 121.300 -0.008 0.000 2.323 419 W HA -0.259 4.591 4.660 0.180 -0.082 0.261 419 W C -0.227 176.123 176.519 -0.282 0.000 1.029 419 W CA 1.013 58.285 57.345 -0.122 0.000 0.499 419 W CB -3.321 25.959 29.460 -0.299 0.000 2.045 419 W HN 0.577 8.778 8.180 0.229 0.117 1.374 420 E N -3.177 116.985 120.200 -0.062 0.000 2.364 420 E HA 0.010 4.307 4.350 -0.089 0.000 0.196 420 E C 1.847 178.343 176.600 -0.173 0.000 0.990 420 E CA 0.431 56.768 56.400 -0.105 0.000 0.886 420 E CB 0.245 29.895 29.700 -0.083 0.000 0.866 420 E HN -0.594 7.637 8.360 -0.060 0.093 0.493 421 G N -1.269 107.347 108.800 -0.306 0.000 2.908 421 G HA2 -0.288 3.521 3.960 -0.251 0.000 0.218 421 G HA3 -0.288 3.324 3.960 -0.579 0.000 0.218 421 G C -0.822 173.908 174.900 -0.283 0.000 1.311 421 G CA 2.302 47.181 45.100 -0.369 0.000 0.787 421 G HN -0.291 7.776 8.290 -0.294 0.046 0.700 422 A N -3.375 119.227 122.820 -0.364 0.000 1.902 422 A HA -0.045 4.245 4.320 -0.051 0.000 0.171 422 A C -1.176 176.409 177.584 0.003 0.000 2.094 422 A CA -0.304 51.658 52.037 -0.124 0.000 1.626 422 A CB 0.666 19.620 19.000 -0.076 0.000 1.568 422 A HN -0.517 7.179 8.150 -0.757 0.000 0.280 423 F N -3.439 116.488 119.950 -0.038 0.000 3.093 423 F HA -0.525 3.767 4.527 -0.517 -0.074 0.283 423 F C 0.807 176.418 175.800 -0.315 0.000 0.848 423 F CA 0.667 58.522 58.000 -0.243 0.000 1.059 423 F CB -2.813 36.187 39.000 0.001 0.000 1.191 423 F HN 0.220 8.616 8.300 -0.465 -0.375 0.514 424 Q N -2.057 117.735 119.800 -0.014 0.000 2.226 424 Q HA -0.407 3.936 4.340 0.006 0.000 0.204 424 Q C 0.838 176.831 176.000 -0.012 0.000 0.975 424 Q CA 2.367 58.170 55.803 -0.000 0.000 0.866 424 Q CB -0.365 28.391 28.738 0.029 0.000 0.915 424 Q HN 0.212 8.420 8.270 0.014 0.070 0.440 425 H N -4.401 114.702 119.070 0.056 0.000 2.456 425 H HA -0.188 4.391 4.556 0.038 0.000 0.296 425 H C 0.337 175.701 175.328 0.060 0.000 1.079 425 H CA 1.731 57.812 56.048 0.056 0.000 1.322 425 H CB -0.379 29.416 29.762 0.056 0.000 1.388 425 H HN -0.098 8.207 8.280 0.074 0.019 0.538 426 V N -3.263 116.419 119.914 -0.387 0.000 2.426 426 V HA -0.077 3.942 4.120 -0.168 0.000 0.242 426 V C 0.832 176.828 176.094 -0.164 0.000 1.036 426 V CA 0.965 63.080 62.300 -0.307 0.000 1.044 426 V CB 1.095 32.513 31.823 -0.676 0.000 0.688 426 V HN -0.509 7.129 8.190 -0.638 0.169 0.462 427 G N -2.531 106.205 108.800 -0.107 0.000 2.175 427 G HA2 -0.433 3.524 3.960 -0.005 0.000 0.265 427 G HA3 -0.433 3.511 3.960 -0.026 0.000 0.265 427 G C 0.294 175.185 174.900 -0.015 0.000 0.979 427 G CA 1.033 46.114 45.100 -0.033 0.000 0.663 427 G HN 0.003 8.217 8.290 -0.127 0.000 0.533 428 K N -0.495 119.887 120.400 -0.030 0.000 3.013 428 K HA 0.081 4.414 4.320 0.021 0.000 0.321 428 K C -1.300 175.366 176.600 0.111 0.000 1.004 428 K CA -0.529 55.778 56.287 0.033 0.000 1.441 428 K CB 1.185 33.704 32.500 0.032 0.000 1.653 428 K HN -0.325 7.786 8.250 -0.099 0.079 0.661 429 A N -3.799 119.127 122.820 0.178 0.000 2.498 429 A HA 0.286 4.728 4.320 0.203 0.000 0.298 429 A C -1.042 176.634 177.584 0.155 0.000 1.075 429 A CA -0.739 51.402 52.037 0.173 0.000 0.714 429 A CB 2.336 21.383 19.000 0.078 0.000 1.299 429 A HN -0.066 8.292 8.150 0.210 -0.082 0.407 430 F N 2.211 122.070 119.950 -0.151 0.000 2.722 430 F HA -0.334 3.463 4.527 -1.217 0.000 0.298 430 F C -0.224 175.173 175.800 -0.671 0.000 1.175 430 F CA 0.374 57.998 58.000 -0.626 0.000 1.462 430 F CB 0.873 39.618 39.000 -0.425 0.000 1.111 430 F HN 0.381 8.824 8.300 0.238 0.000 0.592 431 N N -1.714 116.602 118.700 -0.639 0.000 2.247 431 N HA -0.432 4.089 4.740 -0.364 0.000 0.187 431 N C 0.439 175.443 175.510 -0.845 0.000 0.885 431 N CA 2.569 55.280 53.050 -0.564 0.000 0.910 431 N CB -0.465 37.814 38.487 -0.348 0.000 1.055 431 N HN 0.089 8.182 8.380 -0.309 0.101 0.813 432 Q N -0.731 118.507 119.800 -0.937 0.000 2.414 432 Q HA 0.230 4.125 4.340 -0.743 0.000 0.256 432 Q C -0.991 174.490 176.000 -0.864 0.000 0.974 432 Q CA -1.378 53.962 55.803 -0.772 0.000 0.723 432 Q CB 2.595 31.071 28.738 -0.435 0.000 1.281 432 Q HN -0.364 7.356 8.270 -0.916 0.000 0.470 433 G N 2.736 110.891 108.800 -1.075 0.000 2.636 433 G HA2 0.185 3.743 3.960 -0.670 0.000 0.246 433 G HA3 0.185 3.459 3.960 -1.143 0.000 0.246 433 G C -1.417 173.294 174.900 -0.315 0.000 1.216 433 G CA -0.028 44.595 45.100 -0.795 0.000 0.854 433 G HN 0.173 7.712 8.290 -1.252 0.000 0.572 434 K N 1.473 121.846 120.400 -0.045 0.000 2.532 434 K HA 0.303 4.676 4.320 0.089 0.000 0.265 434 K C -2.369 174.338 176.600 0.178 0.000 0.948 434 K CA -1.367 54.979 56.287 0.098 0.000 0.842 434 K CB 3.437 35.990 32.500 0.090 0.000 1.392 434 K HN 0.375 8.640 8.250 0.026 0.000 0.436 435 I N 0.482 121.118 120.570 0.109 0.000 2.569 435 I HA 0.404 4.508 4.170 -0.362 -0.151 0.296 435 I C -0.223 175.648 176.117 -0.410 0.000 1.028 435 I CA -2.132 59.034 61.300 -0.223 0.000 1.082 435 I CB 3.049 40.938 38.000 -0.186 0.000 1.264 435 I HN 0.085 8.381 8.210 0.143 0.000 0.429 436 F N 9.499 128.763 119.950 -1.144 0.000 2.899 436 F HA 0.239 3.817 4.527 -1.582 0.000 0.308 436 F C -2.261 173.074 175.800 -0.775 0.000 1.221 436 F CA -2.936 54.235 58.000 -1.382 0.000 1.265 436 F CB -1.092 36.880 39.000 -1.713 0.000 1.253 436 F HN 0.686 8.282 8.300 -1.174 0.000 0.534 437 K N 0.000 120.059 120.400 -0.568 0.000 2.780 437 K HA 0.000 4.181 4.320 -0.232 0.000 0.191 437 K CA 0.000 56.128 56.287 -0.266 0.000 0.838 437 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 437 K HN 0.000 7.900 8.250 -0.457 0.076 0.543