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 1tjx_1_A DATA FIRST_RESID 263 DATA SEQUENCE SGGGGGILEK LGDICFSLRY VPTAGKLTVV ILEAKNLKKM DVGGLSDPYV DATA SEQUENCE KIHLMQNGKR LKKKKTTIKK NTLNPYYNES FSFEVPFEQI QKVQVVVTVL DATA SEQUENCE DYDKIGKNDA IGKVFVGYNS TGAELRHWSD MLANPRRPIA QWHTLQVEEE DATA SEQUENCE VDAMLAV 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 263 S HA 0.000 4.470 4.470 0.001 0.000 0.327 263 S C 0.000 174.599 174.600 -0.002 0.000 1.055 263 S CA 0.000 58.201 58.200 0.002 0.000 1.107 263 S CB 0.000 63.201 63.200 0.002 0.000 0.593 264 G N 1.019 109.815 108.800 -0.007 0.000 2.660 264 G HA2 -0.151 3.800 3.960 -0.014 0.000 0.215 264 G HA3 -0.151 3.800 3.960 -0.014 0.000 0.215 264 G C -0.543 174.346 174.900 -0.017 0.000 1.345 264 G CA -0.547 44.545 45.100 -0.013 0.000 0.877 264 G HN 0.283 8.569 8.290 -0.007 0.000 0.549 265 G N -0.043 108.740 108.800 -0.028 0.000 2.601 265 G HA2 -0.380 3.550 3.960 -0.051 0.000 0.261 265 G HA3 -0.380 3.556 3.960 -0.040 0.000 0.261 265 G C 0.192 175.076 174.900 -0.028 0.000 1.289 265 G CA 0.770 45.847 45.100 -0.038 0.000 0.920 265 G HN 0.017 8.288 8.290 -0.030 0.000 0.571 266 G N -1.065 107.719 108.800 -0.027 0.000 2.131 266 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.223 266 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.223 266 G C 1.071 175.961 174.900 -0.017 0.000 0.990 266 G CA 0.148 45.239 45.100 -0.016 0.000 0.671 266 G HN 0.380 8.650 8.290 -0.033 0.000 0.521 267 G N 0.515 109.300 108.800 -0.025 0.000 2.462 267 G HA2 -0.321 3.627 3.960 -0.018 0.000 0.220 267 G HA3 -0.321 3.623 3.960 -0.026 0.000 0.220 267 G C 0.407 175.299 174.900 -0.012 0.000 1.121 267 G CA 1.435 46.522 45.100 -0.021 0.000 0.758 267 G HN 0.398 8.667 8.290 -0.035 0.000 0.559 268 G N -0.813 107.983 108.800 -0.007 0.000 2.880 268 G HA2 0.056 4.176 3.960 0.001 0.000 0.209 268 G HA3 0.056 4.022 3.960 0.010 0.000 0.209 268 G C 1.158 176.061 174.900 0.005 0.000 1.157 268 G CA -0.437 44.665 45.100 0.003 0.000 0.779 268 G HN -0.250 8.010 8.290 -0.008 0.024 0.539 269 I N 2.389 122.959 120.570 0.000 0.000 2.208 269 I HA -0.398 3.772 4.170 0.000 0.000 0.245 269 I C 1.019 177.132 176.117 -0.006 0.000 1.097 269 I CA 2.665 63.963 61.300 -0.003 0.000 1.363 269 I CB 0.197 38.192 38.000 -0.009 0.000 1.051 269 I HN -0.534 7.624 8.210 -0.003 0.050 0.413 270 L N -4.046 117.174 121.223 -0.006 0.000 2.611 270 L HA -0.106 4.229 4.340 -0.009 0.000 0.229 270 L C 0.078 176.946 176.870 -0.004 0.000 1.137 270 L CA -0.245 54.591 54.840 -0.007 0.000 0.901 270 L CB -0.644 41.410 42.059 -0.008 0.000 1.098 270 L HN -0.216 8.010 8.230 -0.006 0.000 0.456 271 E N -3.138 117.062 120.200 -0.000 0.000 2.435 271 E HA -0.113 4.237 4.350 0.001 0.000 0.195 271 E C -0.471 176.132 176.600 0.005 0.000 1.029 271 E CA 0.344 56.746 56.400 0.002 0.000 0.865 271 E CB 0.256 29.959 29.700 0.004 0.000 0.833 271 E HN -0.752 7.545 8.360 0.001 0.064 0.510 272 K N -4.230 116.172 120.400 0.004 0.000 3.096 272 K HA -0.366 3.955 4.320 0.002 0.000 0.266 272 K C -0.613 175.995 176.600 0.013 0.000 1.043 272 K CA 0.669 56.959 56.287 0.005 0.000 0.758 272 K CB -2.559 29.942 32.500 0.002 0.000 1.260 272 K HN -0.141 8.086 8.250 0.003 0.025 0.481 273 L N -4.012 117.223 121.223 0.020 0.000 2.463 273 L HA 0.065 4.419 4.340 0.025 0.000 0.219 273 L C 0.151 177.046 176.870 0.042 0.000 1.088 273 L CA 0.188 55.045 54.840 0.028 0.000 0.849 273 L CB 1.011 43.087 42.059 0.028 0.000 1.012 273 L HN 0.122 8.365 8.230 0.021 0.000 0.468 274 G N -4.748 104.079 108.800 0.045 0.000 2.384 274 G HA2 -0.248 3.882 3.960 0.046 0.000 0.668 274 G HA3 -0.248 3.760 3.960 0.079 0.000 0.668 274 G C -2.662 172.297 174.900 0.099 0.000 1.280 274 G CA -0.812 44.327 45.100 0.065 0.000 0.992 274 G HN -0.783 7.528 8.290 0.035 0.000 0.512 275 D N -1.137 119.357 120.400 0.156 0.000 2.645 275 D HA 0.867 5.804 4.640 0.250 -0.147 0.228 275 D C -2.151 174.418 176.300 0.448 0.000 1.148 275 D CA -0.474 53.689 54.000 0.272 0.000 0.860 275 D CB 5.098 46.005 40.800 0.179 0.000 1.548 275 D HN -0.072 8.394 8.370 0.160 0.000 0.460 276 I N 0.633 121.488 120.570 0.476 0.000 2.647 276 I HA 0.460 4.944 4.170 0.298 -0.135 0.295 276 I C -3.031 173.121 176.117 0.058 0.000 1.078 276 I CA -1.876 59.618 61.300 0.324 0.000 1.048 276 I CB 4.249 42.435 38.000 0.309 0.000 1.239 276 I HN 0.542 9.029 8.210 0.461 0.000 0.421 277 C N 7.985 127.013 119.300 -0.453 0.000 2.345 277 C HA 0.815 4.934 4.460 -0.874 -0.183 0.323 277 C C -1.867 172.984 174.990 -0.231 0.000 1.276 277 C CA -2.931 55.562 59.018 -0.874 0.000 1.543 277 C CB 0.446 27.056 27.740 -1.883 0.000 2.211 277 C HN 0.530 8.537 8.230 -0.373 0.000 0.493 278 F N 3.879 123.767 119.950 -0.102 0.000 2.645 278 F HA 0.961 5.606 4.527 0.001 -0.118 0.310 278 F C -2.842 173.057 175.800 0.164 0.000 1.102 278 F CA -2.337 55.694 58.000 0.051 0.000 0.952 278 F CB 3.143 42.213 39.000 0.116 0.000 1.326 278 F HN 0.054 8.033 8.300 -0.536 0.000 0.456 279 S N -1.204 114.725 115.700 0.382 0.000 2.608 279 S HA 0.835 5.721 4.470 0.345 -0.209 0.291 279 S C -0.659 174.172 174.600 0.385 0.000 1.146 279 S CA -1.892 56.506 58.200 0.330 0.000 1.043 279 S CB 2.386 65.698 63.200 0.186 0.000 1.037 279 S HN 0.283 8.808 8.310 0.358 0.000 0.520 280 L N 0.090 121.479 121.223 0.277 0.000 2.381 280 L HA 0.818 5.452 4.340 0.196 -0.177 0.268 280 L C -1.439 175.494 176.870 0.106 0.000 0.997 280 L CA -1.135 53.798 54.840 0.155 0.000 0.818 280 L CB 4.186 46.223 42.059 -0.036 0.000 1.310 280 L HN 0.219 8.623 8.230 0.291 0.000 0.416 281 R N 1.208 121.768 120.500 0.100 0.000 2.604 281 R HA 0.398 4.772 4.340 0.057 0.000 0.281 281 R C -2.905 173.465 176.300 0.117 0.000 1.020 281 R CA -0.985 55.161 56.100 0.078 0.000 0.899 281 R CB 4.576 34.916 30.300 0.068 0.000 1.205 281 R HN 0.140 8.485 8.270 0.125 0.000 0.450 282 Y N 6.205 126.464 120.300 -0.070 0.000 2.406 282 Y HA 0.694 5.414 4.550 -0.034 -0.190 0.340 282 Y C -2.123 173.753 175.900 -0.040 0.000 0.975 282 Y CA -1.962 56.096 58.100 -0.070 0.000 1.056 282 Y CB 3.400 41.763 38.460 -0.163 0.000 1.210 282 Y HN 0.527 8.862 8.280 0.092 0.000 0.448 283 V N 8.046 127.534 119.914 -0.711 0.000 2.284 283 V HA 0.317 4.218 4.120 -0.364 0.000 0.274 283 V C -1.972 173.666 176.094 -0.761 0.000 1.023 283 V CA -3.417 58.568 62.300 -0.525 0.000 0.808 283 V CB 0.083 31.747 31.823 -0.266 0.000 1.035 283 V HN 0.179 7.890 8.190 -0.799 0.000 0.445 284 P HA -0.089 4.111 4.420 -0.368 0.000 0.215 284 P C 0.868 178.097 177.300 -0.119 0.000 1.153 284 P CA 2.451 65.363 63.100 -0.314 0.000 0.853 284 P CB 0.200 31.836 31.700 -0.107 0.000 0.788 285 T N -1.862 112.611 114.554 -0.135 0.000 2.684 285 T HA -0.256 4.077 4.350 -0.029 0.000 0.267 285 T C 1.358 176.055 174.700 -0.003 0.000 1.036 285 T CA 3.029 65.097 62.100 -0.053 0.000 1.148 285 T CB -0.238 68.589 68.868 -0.068 0.000 0.863 285 T HN -0.146 7.994 8.240 -0.166 0.000 0.436 286 A N -1.554 121.230 122.820 -0.059 0.000 2.132 286 A HA 0.100 4.419 4.320 -0.002 0.000 0.213 286 A C 0.645 178.226 177.584 -0.006 0.000 1.154 286 A CA 0.002 52.020 52.037 -0.031 0.000 0.753 286 A CB 0.298 19.266 19.000 -0.055 0.000 0.826 286 A HN -0.374 7.708 8.150 -0.113 0.000 0.469 287 G N -0.320 108.455 108.800 -0.041 0.000 2.295 287 G HA2 -0.421 3.643 3.960 0.093 0.000 0.287 287 G HA3 -0.421 3.655 3.960 0.158 -0.021 0.287 287 G C -1.256 173.696 174.900 0.087 0.000 1.055 287 G CA 0.577 45.718 45.100 0.070 0.000 0.922 287 G HN -0.366 7.697 8.290 -0.111 0.160 0.503 288 K N 0.318 120.670 120.400 -0.081 0.000 2.263 288 K HA 0.580 5.112 4.320 0.112 -0.145 0.272 288 K C -2.153 174.519 176.600 0.120 0.000 1.033 288 K CA -1.296 55.011 56.287 0.034 0.000 0.884 288 K CB 2.592 35.080 32.500 -0.019 0.000 1.107 288 K HN -0.744 7.356 8.250 -0.249 0.000 0.460 289 L N 9.467 130.874 121.223 0.307 0.000 2.280 289 L HA 0.783 5.543 4.340 0.403 -0.179 0.287 289 L C -1.998 175.067 176.870 0.326 0.000 1.023 289 L CA -1.384 53.688 54.840 0.388 0.000 0.819 289 L CB 2.994 45.315 42.059 0.437 0.000 1.212 289 L HN 0.565 8.984 8.230 0.314 0.000 0.420 290 T N 10.072 124.770 114.554 0.241 0.000 2.797 290 T HA 0.619 5.273 4.350 0.211 -0.177 0.279 290 T C -1.598 173.246 174.700 0.241 0.000 0.991 290 T CA -0.413 61.810 62.100 0.204 0.000 0.979 290 T CB 1.784 70.720 68.868 0.113 0.000 0.943 290 T HN 0.617 8.983 8.240 0.210 0.000 0.444 291 V N 7.353 127.441 119.914 0.291 0.000 2.409 291 V HA 0.594 5.099 4.120 0.280 -0.217 0.291 291 V C -1.738 174.531 176.094 0.292 0.000 1.020 291 V CA -1.934 60.543 62.300 0.296 0.000 0.848 291 V CB 1.752 33.751 31.823 0.294 0.000 0.990 291 V HN 0.717 9.093 8.190 0.311 0.000 0.430 292 V N 7.796 127.867 119.914 0.262 0.000 2.357 292 V HA 0.340 4.751 4.120 0.205 -0.169 0.284 292 V C -0.373 175.881 176.094 0.266 0.000 1.018 292 V CA -1.708 60.724 62.300 0.220 0.000 0.841 292 V CB 1.147 33.056 31.823 0.142 0.000 0.991 292 V HN 0.058 8.414 8.190 0.277 0.000 0.437 293 I N 8.189 128.925 120.570 0.276 0.000 2.436 293 I HA -0.083 4.237 4.170 0.249 0.000 0.289 293 I C -0.251 176.001 176.117 0.226 0.000 1.083 293 I CA -0.920 60.518 61.300 0.230 0.000 1.372 293 I CB -2.335 35.745 38.000 0.132 0.000 1.408 293 I HN 0.377 8.784 8.210 0.328 0.000 0.516 294 L N 7.422 128.740 121.223 0.159 0.000 2.187 294 L HA 0.059 4.482 4.340 0.137 0.000 0.197 294 L C -0.471 176.431 176.870 0.053 0.000 1.090 294 L CA 2.523 57.414 54.840 0.086 0.000 0.781 294 L CB 0.965 43.001 42.059 -0.039 0.000 0.956 294 L HN 0.527 8.840 8.230 0.138 0.000 0.463 295 E N -6.561 113.595 120.200 -0.072 0.000 2.401 295 E HA 0.510 4.946 4.350 -0.062 -0.123 0.280 295 E C -2.694 173.897 176.600 -0.014 0.000 1.039 295 E CA -1.169 55.113 56.400 -0.197 0.000 0.814 295 E CB 3.411 32.619 29.700 -0.820 0.000 1.275 295 E HN -0.675 7.615 8.360 -0.118 0.000 0.448 296 A N -1.019 121.873 122.820 0.120 0.000 2.423 296 A HA 0.951 5.611 4.320 0.350 -0.130 0.304 296 A C -2.056 175.674 177.584 0.243 0.000 1.104 296 A CA -1.772 50.422 52.037 0.261 0.000 0.757 296 A CB 3.944 23.104 19.000 0.267 0.000 1.313 296 A HN 0.491 8.688 8.150 0.078 0.000 0.423 297 K N -0.260 120.302 120.400 0.270 0.000 2.512 297 K HA 0.476 4.870 4.320 0.124 0.000 0.263 297 K C -1.332 175.315 176.600 0.078 0.000 0.966 297 K CA -0.943 55.425 56.287 0.135 0.000 0.851 297 K CB 3.610 36.139 32.500 0.048 0.000 1.395 297 K HN 0.450 8.891 8.250 0.318 0.000 0.440 298 N N -3.611 115.116 118.700 0.045 0.000 2.725 298 N HA -0.340 4.413 4.740 0.022 0.000 0.249 298 N C -0.994 174.542 175.510 0.044 0.000 1.103 298 N CA 1.061 54.126 53.050 0.025 0.000 0.707 298 N CB -1.570 36.910 38.487 -0.013 0.000 1.043 298 N HN 0.515 8.923 8.380 0.048 0.000 0.553 299 L N -1.637 119.625 121.223 0.066 0.000 2.461 299 L HA -0.204 4.359 4.340 0.069 -0.182 0.272 299 L C 0.277 177.177 176.870 0.050 0.000 1.197 299 L CA 0.376 55.257 54.840 0.068 0.000 0.836 299 L CB 0.337 42.448 42.059 0.086 0.000 1.105 299 L HN -0.560 7.706 8.230 0.075 0.009 0.477 300 K N 3.287 123.713 120.400 0.043 0.000 2.436 300 K HA -0.150 4.188 4.320 0.029 0.000 0.275 300 K C -0.298 176.325 176.600 0.039 0.000 0.999 300 K CA 0.352 56.659 56.287 0.034 0.000 0.980 300 K CB 1.117 33.633 32.500 0.027 0.000 0.919 300 K HN -0.222 8.055 8.250 0.044 0.000 0.484 301 K N 5.152 125.572 120.400 0.034 0.000 2.322 301 K HA -0.047 4.300 4.320 0.044 0.000 0.283 301 K C -0.024 176.595 176.600 0.033 0.000 1.042 301 K CA 1.087 57.396 56.287 0.036 0.000 0.958 301 K CB 0.553 33.071 32.500 0.031 0.000 0.984 301 K HN 0.328 8.595 8.250 0.029 0.000 0.473 302 M N 1.108 120.731 119.600 0.039 0.000 2.289 302 M HA 0.157 4.653 4.480 0.027 0.000 0.335 302 M C -0.868 175.451 176.300 0.032 0.000 0.961 302 M CA -0.940 54.380 55.300 0.034 0.000 1.018 302 M CB 0.956 33.581 32.600 0.042 0.000 1.678 302 M HN 0.337 8.655 8.290 0.046 0.000 0.589 303 D N 1.231 121.652 120.400 0.034 0.000 2.629 303 D HA 0.324 4.978 4.640 0.024 0.000 0.250 303 D C -0.653 175.661 176.300 0.025 0.000 1.126 303 D CA -1.600 52.418 54.000 0.030 0.000 0.852 303 D CB 2.720 43.544 40.800 0.040 0.000 1.335 303 D HN -0.543 7.849 8.370 0.037 0.000 0.518 304 V N 1.438 121.363 119.914 0.018 0.000 2.540 304 V HA -0.074 4.056 4.120 0.016 0.000 0.297 304 V C 0.923 177.027 176.094 0.018 0.000 1.024 304 V CA 0.999 63.309 62.300 0.016 0.000 1.105 304 V CB -0.418 31.411 31.823 0.011 0.000 0.938 304 V HN 0.289 8.488 8.190 0.015 0.000 0.482 305 G N 5.355 114.165 108.800 0.018 0.000 2.159 305 G HA2 -0.243 3.727 3.960 0.017 0.000 0.256 305 G HA3 -0.243 3.728 3.960 0.017 0.000 0.256 305 G C -0.993 173.921 174.900 0.023 0.000 0.977 305 G CA -0.056 45.055 45.100 0.018 0.000 0.652 305 G HN 0.439 8.739 8.290 0.017 0.000 0.531 306 G N -1.607 107.209 108.800 0.027 0.000 3.003 306 G HA2 0.429 4.408 3.960 0.032 0.000 0.243 306 G HA3 0.429 4.411 3.960 0.036 0.000 0.243 306 G C -2.227 172.695 174.900 0.037 0.000 1.176 306 G CA -0.036 45.084 45.100 0.033 0.000 0.812 306 G HN -0.592 7.675 8.290 0.026 0.039 0.584 307 L N -2.001 119.250 121.223 0.046 0.000 2.679 307 L HA 0.436 4.803 4.340 0.046 0.000 0.217 307 L C -1.076 175.831 176.870 0.062 0.000 1.659 307 L CA -1.045 53.826 54.840 0.052 0.000 2.908 307 L CB 1.978 44.071 42.059 0.055 0.000 2.698 307 L HN 0.244 8.504 8.230 0.050 0.000 0.828 308 S N -4.199 111.548 115.700 0.078 0.000 2.651 308 S HA 0.246 4.903 4.470 0.093 -0.131 0.279 308 S C -2.140 172.537 174.600 0.129 0.000 1.148 308 S CA -0.704 57.554 58.200 0.098 0.000 0.837 308 S CB 3.533 66.789 63.200 0.094 0.000 1.138 308 S HN -0.338 8.020 8.310 0.081 0.000 0.478 309 D N 1.818 122.322 120.400 0.174 0.000 2.517 309 D HA 0.872 5.789 4.640 0.193 -0.162 0.301 309 D C -2.177 174.303 176.300 0.300 0.000 1.202 309 D CA -2.191 51.948 54.000 0.231 0.000 0.910 309 D CB 1.321 42.302 40.800 0.300 0.000 1.021 309 D HN 0.231 9.039 8.370 0.177 -0.332 0.499 310 P HA 0.810 5.622 4.420 0.226 -0.256 0.279 310 P C -1.155 176.411 177.300 0.443 0.000 1.239 310 P CA -0.728 62.544 63.100 0.288 0.000 0.789 310 P CB 0.910 32.762 31.700 0.253 0.000 0.933 311 Y N -2.319 118.106 120.300 0.209 0.000 2.638 311 Y HA 0.309 4.980 4.550 0.201 0.000 0.339 311 Y C -2.868 173.012 175.900 -0.032 0.000 1.084 311 Y CA -2.407 55.770 58.100 0.128 0.000 1.068 311 Y CB 2.585 41.106 38.460 0.103 0.000 1.294 311 Y HN 0.188 8.515 8.280 0.078 0.000 0.480 312 V N -0.678 119.137 119.914 -0.164 0.000 2.604 312 V HA 0.721 4.861 4.120 -0.300 -0.199 0.305 312 V C -1.428 174.573 176.094 -0.155 0.000 1.043 312 V CA -1.662 60.472 62.300 -0.278 0.000 0.888 312 V CB 3.230 34.807 31.823 -0.410 0.000 0.995 312 V HN 0.384 8.540 8.190 -0.056 0.000 0.429 313 K N 6.362 126.672 120.400 -0.149 0.000 2.207 313 K HA 0.689 5.123 4.320 -0.078 -0.161 0.255 313 K C -1.619 174.933 176.600 -0.080 0.000 0.941 313 K CA -1.774 54.478 56.287 -0.059 0.000 0.825 313 K CB 3.319 35.871 32.500 0.088 0.000 1.119 313 K HN 0.497 8.640 8.250 -0.180 0.000 0.430 314 I N 4.660 125.157 120.570 -0.122 0.000 2.406 314 I HA 0.787 5.133 4.170 -0.076 -0.222 0.290 314 I C -1.172 174.942 176.117 -0.005 0.000 0.999 314 I CA -1.505 59.745 61.300 -0.083 0.000 1.124 314 I CB 2.119 40.032 38.000 -0.145 0.000 1.289 314 I HN 0.466 8.558 8.210 -0.197 0.000 0.441 315 H N 6.091 125.065 119.070 -0.161 0.000 2.495 315 H HA 0.769 5.467 4.556 -0.094 -0.199 0.348 315 H C -0.970 174.175 175.328 -0.305 0.000 1.113 315 H CA -1.726 54.225 56.048 -0.161 0.000 1.195 315 H CB 2.824 32.503 29.762 -0.139 0.000 1.521 315 H HN 0.548 8.902 8.280 0.124 0.000 0.509 316 L N 3.709 124.771 121.223 -0.269 0.000 2.276 316 L HA 0.618 4.864 4.340 -0.422 -0.160 0.286 316 L C -1.891 174.875 176.870 -0.173 0.000 1.061 316 L CA -0.745 53.878 54.840 -0.361 0.000 0.807 316 L CB 1.812 43.582 42.059 -0.482 0.000 1.177 316 L HN 0.009 8.114 8.230 -0.209 0.000 0.429 317 M N 5.435 124.923 119.600 -0.186 0.000 2.591 317 M HA 0.854 5.460 4.480 -0.112 -0.194 0.306 317 M C -1.871 174.338 176.300 -0.150 0.000 1.190 317 M CA -1.129 54.079 55.300 -0.154 0.000 0.889 317 M CB 4.960 37.440 32.600 -0.201 0.000 1.728 317 M HN 0.609 8.764 8.290 -0.226 0.000 0.458 318 Q N 0.276 120.006 119.800 -0.116 0.000 2.295 318 Q HA 0.309 4.586 4.340 -0.106 0.000 0.268 318 Q C -1.320 174.632 176.000 -0.080 0.000 1.010 318 Q CA -0.154 55.589 55.803 -0.100 0.000 0.856 318 Q CB 3.967 32.651 28.738 -0.089 0.000 1.349 318 Q HN 0.134 8.343 8.270 -0.100 0.000 0.412 319 N N 6.346 125.008 118.700 -0.063 0.000 2.721 319 N HA -0.312 4.412 4.740 -0.027 0.000 0.249 319 N C 0.059 175.532 175.510 -0.061 0.000 1.072 319 N CA 1.106 54.129 53.050 -0.046 0.000 0.710 319 N CB -0.448 38.017 38.487 -0.038 0.000 0.993 319 N HN 1.026 9.377 8.380 -0.049 0.000 0.547 320 G N -5.284 103.461 108.800 -0.092 0.000 2.179 320 G HA2 -0.484 3.570 3.960 -0.124 0.000 0.260 320 G HA3 -0.484 3.428 3.960 -0.079 0.000 0.260 320 G C -0.879 173.973 174.900 -0.081 0.000 0.977 320 G CA 0.043 45.085 45.100 -0.096 0.000 0.641 320 G HN 0.467 8.667 8.290 -0.114 0.021 0.533 321 K N 1.550 121.907 120.400 -0.071 0.000 2.185 321 K HA 0.228 4.523 4.320 -0.042 0.000 0.269 321 K C -0.750 175.822 176.600 -0.046 0.000 0.987 321 K CA -1.897 54.360 56.287 -0.050 0.000 0.865 321 K CB 0.985 33.461 32.500 -0.039 0.000 1.090 321 K HN -0.444 7.598 8.250 -0.075 0.163 0.450 322 R N 4.352 124.844 120.500 -0.014 0.000 2.248 322 R HA -0.026 4.327 4.340 0.021 0.000 0.337 322 R C 0.459 176.765 176.300 0.009 0.000 1.085 322 R CA 0.461 56.579 56.100 0.030 0.000 0.934 322 R CB -0.819 29.561 30.300 0.134 0.000 1.034 322 R HN 0.548 8.813 8.270 -0.008 0.000 0.465 323 L N 4.760 125.976 121.223 -0.011 0.000 2.168 323 L HA -0.000 4.338 4.340 -0.004 0.000 0.203 323 L C 0.806 177.684 176.870 0.013 0.000 1.078 323 L CA 1.878 56.714 54.840 -0.006 0.000 0.780 323 L CB 0.608 42.657 42.059 -0.016 0.000 0.939 323 L HN 0.590 8.804 8.230 -0.026 0.000 0.451 324 K N -3.647 116.762 120.400 0.014 0.000 2.502 324 K HA 0.322 4.664 4.320 0.037 0.000 0.257 324 K C -2.023 174.557 176.600 -0.034 0.000 0.938 324 K CA -1.319 55.005 56.287 0.063 0.000 0.819 324 K CB 4.087 36.745 32.500 0.263 0.000 1.333 324 K HN -0.694 7.549 8.250 -0.012 0.000 0.434 325 K N 1.693 122.037 120.400 -0.093 0.000 2.443 325 K HA 0.871 5.070 4.320 -0.507 -0.184 0.252 325 K C -0.676 175.833 176.600 -0.152 0.000 0.933 325 K CA -1.630 54.469 56.287 -0.315 0.000 0.792 325 K CB 2.872 35.127 32.500 -0.408 0.000 1.185 325 K HN 0.162 8.386 8.250 -0.043 0.000 0.425 326 K N 1.710 122.000 120.400 -0.182 0.000 2.443 326 K HA 0.512 4.750 4.320 -0.137 0.000 0.251 326 K C -2.003 174.412 176.600 -0.308 0.000 0.972 326 K CA -1.712 54.436 56.287 -0.232 0.000 0.833 326 K CB 4.291 36.545 32.500 -0.411 0.000 1.317 326 K HN 0.559 8.679 8.250 -0.217 0.000 0.441 327 K N -1.038 119.212 120.400 -0.250 0.000 2.527 327 K HA 0.865 5.244 4.320 -0.204 -0.182 0.260 327 K C -0.752 175.859 176.600 0.018 0.000 0.937 327 K CA -1.522 54.690 56.287 -0.126 0.000 0.826 327 K CB 3.923 36.456 32.500 0.056 0.000 1.359 327 K HN 0.115 8.280 8.250 -0.141 0.000 0.434 328 T N 0.133 114.731 114.554 0.074 0.000 2.788 328 T HA 0.264 5.009 4.350 0.426 -0.140 0.280 328 T C 1.001 175.822 174.700 0.203 0.000 0.984 328 T CA -1.131 61.112 62.100 0.239 0.000 0.972 328 T CB 1.207 70.118 68.868 0.072 0.000 1.039 328 T HN 0.279 8.523 8.240 0.007 0.000 0.530 329 T N -2.033 112.661 114.554 0.234 0.000 2.795 329 T HA -0.070 4.323 4.350 0.072 0.000 0.314 329 T C -0.354 174.497 174.700 0.251 0.000 1.069 329 T CA 0.153 62.354 62.100 0.168 0.000 1.071 329 T CB 0.502 69.459 68.868 0.149 0.000 0.988 329 T HN 0.039 8.849 8.240 0.271 -0.407 0.543 330 I N 0.478 121.113 120.570 0.107 0.000 2.353 330 I HA -0.119 4.363 4.170 0.296 -0.134 0.293 330 I C -0.120 176.074 176.117 0.127 0.000 0.992 330 I CA -0.419 60.960 61.300 0.133 0.000 1.268 330 I CB 1.124 39.045 38.000 -0.132 0.000 1.387 330 I HN -0.040 8.175 8.210 0.010 0.000 0.478 331 K N 8.230 128.739 120.400 0.182 0.000 2.185 331 K HA 0.257 4.605 4.320 0.047 0.000 0.269 331 K C -1.240 175.420 176.600 0.099 0.000 0.987 331 K CA -2.807 53.528 56.287 0.081 0.000 0.865 331 K CB 0.882 33.371 32.500 -0.018 0.000 1.090 331 K HN 0.128 8.544 8.250 0.276 0.000 0.450 332 K N 2.134 122.576 120.400 0.070 0.000 2.172 332 K HA 0.026 4.560 4.320 0.114 -0.146 0.276 332 K C 0.739 177.385 176.600 0.076 0.000 1.013 332 K CA -1.569 54.769 56.287 0.085 0.000 0.913 332 K CB 0.145 32.684 32.500 0.066 0.000 1.055 332 K HN 0.117 8.396 8.250 0.049 0.000 0.461 333 N N 3.732 122.485 118.700 0.088 0.000 2.727 333 N HA -0.462 4.384 4.740 0.076 -0.061 0.251 333 N C -1.694 173.856 175.510 0.066 0.000 1.040 333 N CA 1.471 54.565 53.050 0.072 0.000 0.712 333 N CB -0.857 37.665 38.487 0.058 0.000 0.912 333 N HN 0.536 9.222 8.380 0.105 -0.243 0.545 334 T N -1.517 113.083 114.554 0.077 0.000 2.932 334 T HA 0.257 4.647 4.350 0.067 0.000 0.318 334 T C -1.642 173.109 174.700 0.085 0.000 1.265 334 T CA -1.344 60.801 62.100 0.074 0.000 1.036 334 T CB 1.172 70.082 68.868 0.069 0.000 1.209 334 T HN -0.256 8.037 8.240 0.088 0.000 0.484 335 L N 2.563 123.834 121.223 0.080 0.000 2.640 335 L HA 0.256 4.650 4.340 0.090 0.000 0.230 335 L C -1.519 175.409 176.870 0.096 0.000 1.123 335 L CA 0.043 54.934 54.840 0.084 0.000 0.900 335 L CB 0.149 42.248 42.059 0.066 0.000 1.146 335 L HN 0.261 8.536 8.230 0.074 0.000 0.484 336 N N -2.481 116.282 118.700 0.105 0.000 2.703 336 N HA 0.546 5.538 4.740 0.122 -0.179 0.283 336 N C -2.299 173.294 175.510 0.138 0.000 1.851 336 N CA -1.549 51.578 53.050 0.128 0.000 0.826 336 N CB 2.272 40.848 38.487 0.148 0.000 1.239 336 N HN -0.433 7.953 8.380 0.101 0.054 0.495 337 P HA 0.083 4.490 4.420 -0.022 0.000 0.275 337 P C -1.991 175.208 177.300 -0.168 0.000 1.227 337 P CA -0.138 62.920 63.100 -0.071 0.000 0.781 337 P CB 1.002 32.584 31.700 -0.196 0.000 0.906 338 Y N -0.037 120.101 120.300 -0.270 0.000 2.360 338 Y HA 0.121 4.750 4.550 -0.057 -0.114 0.337 338 Y C -0.151 175.523 175.900 -0.377 0.000 1.039 338 Y CA -0.475 57.516 58.100 -0.182 0.000 1.109 338 Y CB 2.637 41.066 38.460 -0.052 0.000 1.201 338 Y HN -0.070 8.268 8.280 0.097 0.000 0.458 339 Y N 0.531 120.936 120.300 0.175 0.000 2.740 339 Y HA 0.102 4.741 4.550 0.148 0.000 0.257 339 Y C 0.160 176.137 175.900 0.129 0.000 1.064 339 Y CA 0.573 58.761 58.100 0.147 0.000 1.351 339 Y CB 1.837 40.384 38.460 0.144 0.000 1.439 339 Y HN 0.306 8.714 8.280 0.214 0.000 0.488 340 N N -0.146 118.727 118.700 0.288 0.000 2.714 340 N HA -0.359 4.537 4.740 0.167 -0.056 0.253 340 N C -1.634 173.951 175.510 0.125 0.000 1.024 340 N CA 0.755 53.912 53.050 0.179 0.000 0.726 340 N CB -0.833 37.738 38.487 0.139 0.000 0.908 340 N HN -0.302 8.262 8.380 0.307 0.000 0.542 341 E N -1.181 119.106 120.200 0.145 0.000 2.176 341 E HA 0.326 4.621 4.350 -0.092 0.000 0.267 341 E C -1.940 174.541 176.600 -0.199 0.000 0.893 341 E CA -0.980 55.405 56.400 -0.024 0.000 0.761 341 E CB 3.798 33.557 29.700 0.097 0.000 1.133 341 E HN -0.647 7.846 8.360 0.221 0.000 0.409 342 S N 2.499 117.927 115.700 -0.453 0.000 2.565 342 S HA 0.580 5.115 4.470 -0.153 -0.157 0.290 342 S C -0.759 173.303 174.600 -0.897 0.000 1.150 342 S CA -1.116 56.843 58.200 -0.402 0.000 1.058 342 S CB 1.181 64.264 63.200 -0.196 0.000 1.032 342 S HN 0.268 8.315 8.310 -0.438 0.000 0.510 343 F N 4.581 124.508 119.950 -0.039 0.000 2.591 343 F HA 0.311 4.728 4.527 -0.183 0.000 0.309 343 F C -1.429 174.253 175.800 -0.197 0.000 1.098 343 F CA -0.884 57.023 58.000 -0.154 0.000 0.937 343 F CB 4.534 43.439 39.000 -0.158 0.000 1.250 343 F HN 0.266 8.592 8.300 0.043 0.000 0.447 344 S N 0.721 116.291 115.700 -0.216 0.000 2.542 344 S HA 0.944 5.583 4.470 -0.015 -0.178 0.293 344 S C -1.765 172.536 174.600 -0.498 0.000 1.089 344 S CA -0.986 57.102 58.200 -0.187 0.000 0.961 344 S CB 2.451 65.617 63.200 -0.057 0.000 1.062 344 S HN -0.056 8.097 8.310 -0.261 0.000 0.483 345 F N -0.289 119.723 119.950 0.103 0.000 2.577 345 F HA 0.259 4.830 4.527 0.073 0.000 0.318 345 F C -1.410 174.451 175.800 0.101 0.000 1.065 345 F CA -1.541 56.513 58.000 0.091 0.000 0.929 345 F CB 4.184 43.241 39.000 0.095 0.000 1.237 345 F HN 0.613 9.076 8.300 0.271 0.000 0.468 346 E N 2.752 123.116 120.200 0.273 0.000 2.081 346 E HA 0.638 5.296 4.350 0.190 -0.194 0.276 346 E C -0.995 175.727 176.600 0.203 0.000 0.950 346 E CA -0.978 55.539 56.400 0.195 0.000 0.776 346 E CB 1.132 30.903 29.700 0.119 0.000 1.094 346 E HN 0.349 8.872 8.360 0.271 0.000 0.402 347 V N 6.040 126.100 119.914 0.244 0.000 2.488 347 V HA 0.351 4.553 4.120 0.136 0.000 0.293 347 V C -2.576 173.664 176.094 0.244 0.000 1.027 347 V CA -3.260 59.162 62.300 0.203 0.000 0.862 347 V CB 2.895 34.826 31.823 0.180 0.000 1.008 347 V HN 0.085 8.454 8.190 0.298 0.000 0.428 348 P HA 0.083 4.587 4.420 0.140 0.000 0.269 348 P C 0.934 178.306 177.300 0.121 0.000 1.215 348 P CA -0.358 62.794 63.100 0.086 0.000 0.780 348 P CB 0.458 32.117 31.700 -0.068 0.000 0.898 349 F N 2.793 122.864 119.950 0.202 0.000 2.269 349 F HA -0.181 4.530 4.527 0.307 0.000 0.301 349 F C 1.871 177.727 175.800 0.095 0.000 1.082 349 F CA 2.472 60.602 58.000 0.216 0.000 1.360 349 F CB -0.901 38.219 39.000 0.201 0.000 1.041 349 F HN 0.611 9.055 8.300 0.240 0.000 0.512 350 E N -0.957 118.928 120.200 -0.525 0.000 2.338 350 E HA -0.208 4.051 4.350 -0.152 0.000 0.197 350 E C 1.341 177.867 176.600 -0.123 0.000 1.007 350 E CA 2.828 59.045 56.400 -0.305 0.000 0.849 350 E CB -1.166 28.283 29.700 -0.418 0.000 0.774 350 E HN 0.259 8.085 8.360 -0.851 0.024 0.506 351 Q N -4.172 115.573 119.800 -0.091 0.000 2.217 351 Q HA 0.172 4.460 4.340 -0.087 0.000 0.217 351 Q C 1.854 177.834 176.000 -0.034 0.000 0.844 351 Q CA -0.396 55.366 55.803 -0.068 0.000 0.957 351 Q CB 0.529 29.228 28.738 -0.065 0.000 1.127 351 Q HN -0.166 7.904 8.270 -0.089 0.146 0.503 352 I N 1.437 121.997 120.570 -0.017 0.000 2.614 352 I HA -0.389 3.769 4.170 -0.020 0.000 0.258 352 I C -0.077 176.120 176.117 0.132 0.000 1.189 352 I CA 1.302 62.572 61.300 -0.051 0.000 1.462 352 I CB 0.342 38.071 38.000 -0.452 0.000 1.092 352 I HN -0.888 7.323 8.210 0.002 0.000 0.442 353 Q N -4.211 115.646 119.800 0.095 0.000 2.403 353 Q HA -0.162 4.392 4.340 0.356 0.000 0.203 353 Q C -0.084 175.909 176.000 -0.011 0.000 0.932 353 Q CA 1.282 57.182 55.803 0.163 0.000 0.945 353 Q CB -0.283 28.527 28.738 0.119 0.000 1.045 353 Q HN 0.278 8.554 8.270 0.044 0.021 0.511 354 K N -2.478 117.843 120.400 -0.131 0.000 2.469 354 K HA 0.167 4.021 4.320 -0.776 0.000 0.204 354 K C -1.533 174.940 176.600 -0.212 0.000 1.047 354 K CA -0.807 55.240 56.287 -0.400 0.000 1.072 354 K CB 1.014 33.266 32.500 -0.413 0.000 0.863 354 K HN -0.309 7.731 8.250 -0.067 0.170 0.530 355 V N -4.811 115.045 119.914 -0.097 0.000 2.994 355 V HA 0.726 4.886 4.120 -0.126 -0.115 0.318 355 V C -1.263 174.686 176.094 -0.241 0.000 1.085 355 V CA -3.846 58.380 62.300 -0.123 0.000 0.998 355 V CB 2.654 34.430 31.823 -0.078 0.000 1.063 355 V HN -0.936 7.230 8.190 -0.040 0.000 0.447 356 Q N -0.497 119.134 119.800 -0.282 0.000 2.365 356 Q HA 0.772 5.011 4.340 -0.473 -0.182 0.269 356 Q C -0.834 174.965 176.000 -0.335 0.000 1.061 356 Q CA -1.555 54.024 55.803 -0.374 0.000 0.816 356 Q CB 3.497 31.966 28.738 -0.449 0.000 1.325 356 Q HN 0.117 8.241 8.270 -0.243 0.000 0.446 357 V N 3.955 123.678 119.914 -0.319 0.000 2.384 357 V HA 0.519 4.631 4.120 -0.306 -0.175 0.287 357 V C -1.608 174.384 176.094 -0.169 0.000 1.020 357 V CA -1.035 61.112 62.300 -0.254 0.000 0.850 357 V CB 1.063 32.785 31.823 -0.169 0.000 0.987 357 V HN 0.333 8.299 8.190 -0.374 0.000 0.436 358 V N 8.122 127.937 119.914 -0.164 0.000 2.398 358 V HA 0.446 4.699 4.120 -0.031 -0.152 0.286 358 V C -1.178 174.836 176.094 -0.133 0.000 1.026 358 V CA -1.514 60.723 62.300 -0.104 0.000 0.868 358 V CB 1.422 33.161 31.823 -0.141 0.000 0.982 358 V HN 0.698 8.781 8.190 -0.179 0.000 0.443 359 V N 8.489 128.316 119.914 -0.145 0.000 2.444 359 V HA 0.631 4.820 4.120 -0.192 -0.183 0.294 359 V C -0.960 175.073 176.094 -0.102 0.000 1.022 359 V CA -1.447 60.742 62.300 -0.185 0.000 0.850 359 V CB 2.172 33.790 31.823 -0.342 0.000 0.992 359 V HN 0.794 8.923 8.190 -0.101 0.000 0.426 360 T N 9.174 123.661 114.554 -0.111 0.000 2.824 360 T HA 0.476 4.924 4.350 -0.080 -0.146 0.282 360 T C -1.422 173.191 174.700 -0.145 0.000 0.993 360 T CA -0.897 61.138 62.100 -0.108 0.000 0.967 360 T CB 2.464 71.257 68.868 -0.125 0.000 0.960 360 T HN 0.563 8.730 8.240 -0.121 0.000 0.441 361 V N 6.666 126.511 119.914 -0.115 0.000 2.394 361 V HA 0.522 4.687 4.120 -0.202 -0.166 0.282 361 V C -1.413 174.569 176.094 -0.186 0.000 1.031 361 V CA -0.984 61.232 62.300 -0.140 0.000 0.881 361 V CB 0.286 32.093 31.823 -0.025 0.000 0.982 361 V HN 0.358 8.504 8.190 -0.073 0.000 0.451 362 L N 6.262 127.272 121.223 -0.355 0.000 2.333 362 L HA 0.450 4.803 4.340 -0.175 -0.118 0.263 362 L C -1.829 174.945 176.870 -0.160 0.000 1.014 362 L CA -1.148 53.496 54.840 -0.327 0.000 0.820 362 L CB 3.750 45.478 42.059 -0.551 0.000 1.352 362 L HN 0.687 8.616 8.230 -0.502 0.000 0.421 363 D N -0.372 120.038 120.400 0.017 0.000 2.274 363 D HA 0.107 4.992 4.640 0.192 -0.129 0.239 363 D C -1.531 174.941 176.300 0.288 0.000 1.104 363 D CA -1.353 52.738 54.000 0.152 0.000 0.840 363 D CB 2.110 42.967 40.800 0.095 0.000 1.100 363 D HN -0.121 8.253 8.370 0.006 0.000 0.477 364 Y N 7.113 127.602 120.300 0.315 0.000 2.442 364 Y HA -0.212 4.528 4.550 0.316 0.000 0.330 364 Y C -2.213 173.770 175.900 0.139 0.000 1.129 364 Y CA 1.674 59.932 58.100 0.263 0.000 1.365 364 Y CB 0.978 39.551 38.460 0.188 0.000 1.233 364 Y HN 0.027 8.660 8.280 0.589 0.000 0.529 365 D N 4.548 124.575 120.400 -0.621 0.000 2.646 365 D HA 0.236 4.582 4.640 -0.490 0.000 0.245 365 D C -0.637 175.093 176.300 -0.950 0.000 1.099 365 D CA -1.250 52.387 54.000 -0.605 0.000 0.849 365 D CB 3.230 43.888 40.800 -0.236 0.000 1.448 365 D HN -0.110 7.947 8.370 -0.521 0.000 0.489 366 K N 3.154 123.150 120.400 -0.673 0.000 2.097 366 K HA -0.257 3.824 4.320 -0.398 0.000 0.206 366 K C 0.260 176.749 176.600 -0.184 0.000 1.049 366 K CA 1.847 57.922 56.287 -0.352 0.000 0.933 366 K CB 0.564 33.028 32.500 -0.062 0.000 0.717 366 K HN 0.178 8.159 8.250 -0.448 0.000 0.442 367 I N -0.476 120.000 120.570 -0.156 0.000 2.498 367 I HA 0.079 4.209 4.170 -0.066 0.000 0.290 367 I C -0.716 175.350 176.117 -0.085 0.000 1.032 367 I CA -0.320 60.930 61.300 -0.084 0.000 1.073 367 I CB 1.063 39.035 38.000 -0.047 0.000 1.251 367 I HN -0.670 7.428 8.210 -0.170 0.010 0.426 368 G N 4.171 112.937 108.800 -0.057 0.000 2.650 368 G HA2 -0.158 3.787 3.960 -0.026 0.000 0.686 368 G HA3 -0.158 3.777 3.960 -0.042 0.000 0.686 368 G C -1.698 173.181 174.900 -0.035 0.000 1.205 368 G CA -1.157 43.919 45.100 -0.040 0.000 0.781 368 G HN -0.132 8.131 8.290 -0.045 0.000 0.648 369 K N 0.734 121.128 120.400 -0.011 0.000 2.484 369 K HA -0.194 4.138 4.320 0.021 0.000 0.280 369 K C -0.264 176.345 176.600 0.016 0.000 1.013 369 K CA 0.499 56.793 56.287 0.010 0.000 1.029 369 K CB 0.479 32.986 32.500 0.012 0.000 0.902 369 K HN 0.056 8.301 8.250 -0.008 0.000 0.481 370 N N 5.148 123.882 118.700 0.058 0.000 2.442 370 N HA -0.066 4.710 4.740 0.059 0.000 0.265 370 N C -1.073 174.474 175.510 0.062 0.000 1.138 370 N CA 0.287 53.394 53.050 0.095 0.000 0.956 370 N CB 0.907 39.551 38.487 0.263 0.000 1.067 370 N HN 0.171 8.599 8.380 0.080 0.000 0.474 371 D N 2.820 123.240 120.400 0.034 0.000 2.304 371 D HA 0.108 4.752 4.640 0.006 0.000 0.250 371 D C -0.788 175.506 176.300 -0.011 0.000 1.107 371 D CA -0.056 53.950 54.000 0.010 0.000 0.885 371 D CB 1.263 42.067 40.800 0.007 0.000 1.192 371 D HN 0.120 8.510 8.370 0.033 0.000 0.436 372 A N 2.407 125.211 122.820 -0.027 0.000 2.440 372 A HA 0.007 4.381 4.320 -0.081 -0.102 0.251 372 A C -0.378 177.188 177.584 -0.030 0.000 1.089 372 A CA 0.288 52.295 52.037 -0.051 0.000 0.779 372 A CB 0.736 19.703 19.000 -0.055 0.000 1.022 372 A HN 0.530 8.666 8.150 -0.023 0.000 0.492 373 I N 0.897 121.448 120.570 -0.031 0.000 2.235 373 I HA -0.129 4.041 4.170 0.001 0.000 0.241 373 I C 0.280 176.395 176.117 -0.003 0.000 1.085 373 I CA 2.383 63.679 61.300 -0.006 0.000 1.378 373 I CB 0.999 39.004 38.000 0.009 0.000 1.076 373 I HN 0.091 8.271 8.210 -0.050 0.000 0.415 374 G N -5.755 103.040 108.800 -0.010 0.000 2.441 374 G HA2 0.324 4.346 3.960 -0.007 0.000 0.294 374 G HA3 0.324 4.292 3.960 0.013 0.000 0.294 374 G C -3.531 171.365 174.900 -0.007 0.000 1.393 374 G CA 0.321 45.420 45.100 -0.001 0.000 0.796 374 G HN -0.796 7.481 8.290 -0.021 0.000 0.494 375 K N -3.069 117.334 120.400 0.005 0.000 2.548 375 K HA 1.019 5.474 4.320 0.002 -0.134 0.282 375 K C -2.070 174.546 176.600 0.027 0.000 1.006 375 K CA -1.483 54.805 56.287 0.002 0.000 0.892 375 K CB 4.661 37.143 32.500 -0.030 0.000 1.499 375 K HN 0.422 8.740 8.250 0.011 -0.062 0.433 376 V N -5.492 114.441 119.914 0.031 0.000 3.178 376 V HA 0.355 4.467 4.120 -0.012 0.000 0.302 376 V C -2.948 173.180 176.094 0.057 0.000 1.262 376 V CA -1.353 60.956 62.300 0.015 0.000 1.030 376 V CB 3.750 35.589 31.823 0.028 0.000 1.074 376 V HN 0.311 8.513 8.190 0.020 0.000 0.438 377 F N -1.394 118.493 119.950 -0.105 0.000 2.599 377 F HA 1.065 5.645 4.527 -0.170 -0.155 0.311 377 F C -2.343 173.361 175.800 -0.161 0.000 1.076 377 F CA -2.266 55.640 58.000 -0.157 0.000 0.937 377 F CB 3.639 42.527 39.000 -0.185 0.000 1.282 377 F HN -0.248 7.898 8.300 -0.258 0.000 0.460 378 V N -4.793 115.129 119.914 0.013 0.000 2.960 378 V HA 0.414 4.434 4.120 -0.165 0.000 0.315 378 V C -1.409 174.375 176.094 -0.517 0.000 1.087 378 V CA -2.564 59.653 62.300 -0.138 0.000 0.982 378 V CB 3.019 34.900 31.823 0.095 0.000 1.039 378 V HN 0.108 8.319 8.190 0.034 0.000 0.437 379 G N 1.970 110.205 108.800 -0.943 0.000 2.408 379 G HA2 -0.259 1.833 3.960 -3.113 0.000 0.204 379 G HA3 -0.259 2.872 3.960 -1.639 -0.154 0.204 379 G C -1.773 172.806 174.900 -0.535 0.000 1.186 379 G CA -0.408 43.704 45.100 -1.647 0.000 1.139 379 G HN -0.714 7.193 8.290 -0.638 0.000 0.563 380 Y N 4.291 124.333 120.300 -0.431 0.000 2.632 380 Y HA -0.331 4.151 4.550 -0.114 0.000 0.329 380 Y C -0.464 175.428 175.900 -0.013 0.000 1.174 380 Y CA 2.476 60.482 58.100 -0.157 0.000 1.469 380 Y CB 0.521 38.900 38.460 -0.135 0.000 1.242 380 Y HN -0.032 8.105 8.280 -0.238 0.000 0.540 381 N N 2.075 120.533 118.700 -0.403 0.000 2.948 381 N HA -0.303 4.241 4.740 -0.326 0.000 0.239 381 N C -1.284 174.209 175.510 -0.028 0.000 0.954 381 N CA 0.610 53.507 53.050 -0.256 0.000 0.941 381 N CB -0.412 37.927 38.487 -0.246 0.000 1.101 381 N HN 0.338 8.451 8.380 -0.444 0.000 0.579 382 S N -0.789 114.872 115.700 -0.065 0.000 2.603 382 S HA 0.025 4.180 4.470 -0.524 0.000 0.268 382 S C -0.865 173.633 174.600 -0.170 0.000 1.317 382 S CA 0.499 58.533 58.200 -0.277 0.000 1.012 382 S CB 1.063 64.085 63.200 -0.298 0.000 0.926 382 S HN -0.355 7.862 8.310 -0.056 0.059 0.539 383 T N -3.701 110.740 114.554 -0.188 0.000 2.865 383 T HA 0.159 4.472 4.350 -0.062 0.000 0.294 383 T C 0.303 174.971 174.700 -0.053 0.000 1.119 383 T CA -1.222 60.821 62.100 -0.096 0.000 1.007 383 T CB 2.958 71.765 68.868 -0.102 0.000 1.225 383 T HN -0.321 7.761 8.240 -0.264 0.000 0.515 384 G N 1.266 110.055 108.800 -0.018 0.000 2.611 384 G HA2 -0.545 3.418 3.960 0.005 0.000 0.301 384 G HA3 -0.545 3.472 3.960 -0.006 -0.060 0.301 384 G C -0.319 174.603 174.900 0.037 0.000 1.233 384 G CA 1.188 46.290 45.100 0.003 0.000 0.993 384 G HN 0.268 8.548 8.290 -0.016 0.000 0.553 385 A N 2.551 125.401 122.820 0.049 0.000 2.015 385 A HA -0.198 4.156 4.320 0.057 0.000 0.219 385 A C 2.291 180.000 177.584 0.209 0.000 1.163 385 A CA 2.678 54.763 52.037 0.080 0.000 0.646 385 A CB -0.454 18.564 19.000 0.030 0.000 0.806 385 A HN 0.607 8.780 8.150 0.037 0.000 0.448 386 E N -1.781 118.533 120.200 0.191 0.000 2.047 386 E HA -0.209 4.358 4.350 0.362 0.000 0.191 386 E C 2.076 178.788 176.600 0.187 0.000 0.987 386 E CA 2.805 59.318 56.400 0.187 0.000 0.799 386 E CB -0.334 29.320 29.700 -0.077 0.000 0.752 386 E HN -0.413 7.987 8.360 0.107 0.024 0.449 387 L N 0.142 121.426 121.223 0.102 0.000 2.046 387 L HA -0.123 4.311 4.340 0.156 0.000 0.208 387 L C 1.739 178.738 176.870 0.215 0.000 1.077 387 L CA 2.600 57.523 54.840 0.139 0.000 0.747 387 L CB -0.241 41.857 42.059 0.066 0.000 0.896 387 L HN -0.715 7.425 8.230 0.048 0.119 0.432 388 R N -1.529 119.077 120.500 0.178 0.000 2.081 388 R HA -0.368 4.059 4.340 0.145 0.000 0.235 388 R C 1.679 178.129 176.300 0.250 0.000 1.131 388 R CA 2.551 58.751 56.100 0.167 0.000 0.960 388 R CB -1.097 29.265 30.300 0.102 0.000 0.856 388 R HN -0.339 8.020 8.270 0.147 0.000 0.436 389 H N 0.662 119.845 119.070 0.189 0.000 2.321 389 H HA -0.181 4.452 4.556 0.129 0.000 0.300 389 H C 1.821 177.303 175.328 0.256 0.000 1.087 389 H CA 2.445 58.616 56.048 0.205 0.000 1.319 389 H CB -0.086 29.855 29.762 0.299 0.000 1.379 389 H HN -0.610 7.918 8.280 0.413 0.000 0.501 390 W N -0.595 120.793 121.300 0.147 0.000 2.358 390 W HA -0.384 4.272 4.660 -0.008 0.000 0.303 390 W C 1.552 178.110 176.519 0.066 0.000 1.208 390 W CA 3.795 61.170 57.345 0.051 0.000 1.274 390 W CB 0.088 29.578 29.460 0.049 0.000 1.138 390 W HN -0.471 8.039 8.180 0.550 0.000 0.515 391 S N -1.108 114.741 115.700 0.248 0.000 2.382 391 S HA -0.441 4.088 4.470 0.099 0.000 0.228 391 S C 1.956 176.590 174.600 0.057 0.000 1.027 391 S CA 3.491 61.767 58.200 0.128 0.000 0.991 391 S CB -0.308 62.981 63.200 0.148 0.000 0.823 391 S HN -0.148 8.354 8.310 0.319 0.000 0.469 392 D N 1.798 122.256 120.400 0.096 0.000 2.117 392 D HA -0.284 4.391 4.640 0.059 0.000 0.197 392 D C 2.192 178.512 176.300 0.033 0.000 0.987 392 D CA 2.993 57.040 54.000 0.078 0.000 0.829 392 D CB -0.323 40.552 40.800 0.125 0.000 0.961 392 D HN -0.298 8.160 8.370 0.147 0.000 0.460 393 M N 0.981 120.575 119.600 -0.010 0.000 2.080 393 M HA -0.406 4.056 4.480 -0.029 0.000 0.260 393 M C 2.457 178.684 176.300 -0.122 0.000 1.068 393 M CA 3.814 59.055 55.300 -0.099 0.000 1.109 393 M CB 0.145 32.582 32.600 -0.271 0.000 1.342 393 M HN -0.575 7.721 8.290 0.009 0.000 0.405 394 L N -1.846 119.257 121.223 -0.201 0.000 2.201 394 L HA -0.259 4.018 4.340 -0.105 0.000 0.212 394 L C 1.411 178.262 176.870 -0.032 0.000 1.105 394 L CA 2.046 56.806 54.840 -0.134 0.000 0.775 394 L CB -0.260 41.697 42.059 -0.171 0.000 0.913 394 L HN -0.350 7.729 8.230 -0.252 0.000 0.440 395 A N -2.784 120.026 122.820 -0.017 0.000 2.119 395 A HA -0.087 4.238 4.320 0.007 0.000 0.216 395 A C -0.176 177.411 177.584 0.005 0.000 1.152 395 A CA 1.337 53.377 52.037 0.005 0.000 0.708 395 A CB 0.328 19.337 19.000 0.016 0.000 0.805 395 A HN -0.332 7.781 8.150 -0.021 0.024 0.460 396 N N -1.764 116.938 118.700 0.003 0.000 2.765 396 N HA 0.378 5.119 4.740 0.003 0.000 0.277 396 N C -3.244 172.267 175.510 0.001 0.000 1.750 396 N CA -2.825 50.227 53.050 0.005 0.000 0.827 396 N CB 0.445 38.940 38.487 0.013 0.000 1.200 396 N HN -0.645 7.689 8.380 -0.002 0.045 0.494 397 P HA -0.207 4.357 4.420 -0.008 -0.148 0.263 397 P C 0.488 177.769 177.300 -0.030 0.000 1.175 397 P CA 1.013 64.102 63.100 -0.019 0.000 0.761 397 P CB 0.181 31.859 31.700 -0.037 0.000 0.794 398 R N -6.475 113.999 120.500 -0.043 0.000 3.884 398 R HA -0.571 3.740 4.340 -0.049 0.000 0.464 398 R C -0.995 175.299 176.300 -0.011 0.000 0.963 398 R CA 2.733 58.810 56.100 -0.038 0.000 1.408 398 R CB -1.438 28.836 30.300 -0.042 0.000 2.054 398 R HN 0.166 8.402 8.270 -0.056 0.000 0.522 399 R N 1.490 121.992 120.500 0.002 0.000 2.221 399 R HA 0.346 4.694 4.340 0.013 0.000 0.327 399 R C -2.469 173.851 176.300 0.034 0.000 1.033 399 R CA -2.344 53.765 56.100 0.015 0.000 0.887 399 R CB 1.117 31.427 30.300 0.016 0.000 1.057 399 R HN -0.590 7.612 8.270 0.001 0.069 0.455 400 P HA 0.177 4.840 4.420 0.079 -0.195 0.275 400 P C -1.156 176.192 177.300 0.081 0.000 1.227 400 P CA -0.629 62.513 63.100 0.070 0.000 0.781 400 P CB 0.705 32.446 31.700 0.069 0.000 0.906 401 I N 4.215 124.862 120.570 0.128 0.000 2.410 401 I HA 0.171 4.396 4.170 0.092 0.000 0.286 401 I C -1.269 174.978 176.117 0.217 0.000 1.009 401 I CA -1.854 59.536 61.300 0.151 0.000 1.111 401 I CB 1.346 39.464 38.000 0.197 0.000 1.262 401 I HN 0.356 8.657 8.210 0.151 0.000 0.443 402 A N 7.775 130.627 122.820 0.054 0.000 2.306 402 A HA 0.393 4.900 4.320 0.010 -0.181 0.314 402 A C -0.937 176.460 177.584 -0.313 0.000 1.164 402 A CA -1.170 50.829 52.037 -0.064 0.000 0.822 402 A CB 1.550 20.503 19.000 -0.079 0.000 1.130 402 A HN 0.295 8.457 8.150 0.021 0.000 0.496 403 Q N 1.819 121.268 119.800 -0.586 0.000 2.426 403 Q HA 0.231 4.277 4.340 -0.490 0.000 0.278 403 Q C -2.138 173.397 176.000 -0.775 0.000 1.007 403 Q CA -1.402 53.957 55.803 -0.741 0.000 0.850 403 Q CB 4.217 32.246 28.738 -1.183 0.000 1.427 403 Q HN 0.146 8.092 8.270 -0.540 0.000 0.391 404 W N 1.965 122.950 121.300 -0.525 0.000 2.251 404 W HA 0.110 4.758 4.660 -0.290 -0.162 0.329 404 W C 0.528 176.634 176.519 -0.689 0.000 1.234 404 W CA 0.136 57.232 57.345 -0.415 0.000 1.228 404 W CB 1.159 30.479 29.460 -0.233 0.000 1.135 404 W HN 0.451 8.528 8.180 -0.172 0.000 0.576 405 H N -0.077 119.094 119.070 0.168 0.000 2.806 405 H HA 0.373 4.976 4.556 0.079 0.000 0.367 405 H C -0.269 175.158 175.328 0.165 0.000 1.136 405 H CA -0.903 55.215 56.048 0.116 0.000 1.178 405 H CB 4.260 34.080 29.762 0.096 0.000 1.718 405 H HN 0.648 9.110 8.280 0.304 0.000 0.540 406 T N 5.006 119.688 114.554 0.213 0.000 2.832 406 T HA 0.095 4.693 4.350 0.137 -0.166 0.296 406 T C 0.200 174.982 174.700 0.137 0.000 0.968 406 T CA 1.167 63.351 62.100 0.141 0.000 1.107 406 T CB 0.391 69.301 68.868 0.072 0.000 0.916 406 T HN 0.367 8.716 8.240 0.183 0.000 0.517 407 L N 6.458 127.752 121.223 0.119 0.000 2.439 407 L HA -0.076 4.320 4.340 0.095 0.000 0.269 407 L C -1.205 175.695 176.870 0.050 0.000 1.179 407 L CA 0.387 55.280 54.840 0.088 0.000 0.828 407 L CB 0.419 42.526 42.059 0.081 0.000 1.106 407 L HN 0.069 8.371 8.230 0.120 0.000 0.467 408 Q N 0.270 120.090 119.800 0.033 0.000 2.413 408 Q HA 0.512 4.997 4.340 0.015 -0.136 0.276 408 Q C -0.258 175.748 176.000 0.009 0.000 1.099 408 Q CA -2.184 53.629 55.803 0.015 0.000 0.814 408 Q CB 4.597 33.338 28.738 0.004 0.000 1.379 408 Q HN -0.090 8.266 8.270 0.033 -0.066 0.436 409 V N 1.672 121.588 119.914 0.004 0.000 2.763 409 V HA -0.063 4.056 4.120 -0.001 0.000 0.306 409 V C 0.667 176.758 176.094 -0.004 0.000 1.059 409 V CA -0.313 61.986 62.300 -0.001 0.000 1.138 409 V CB 0.565 32.386 31.823 -0.002 0.000 0.940 409 V HN 0.140 8.625 8.190 0.003 -0.293 0.489 410 E N 7.229 127.422 120.200 -0.012 0.000 2.118 410 E HA -0.547 3.790 4.350 -0.021 0.000 0.195 410 E C 1.460 178.049 176.600 -0.018 0.000 0.992 410 E CA 4.239 60.626 56.400 -0.021 0.000 0.804 410 E CB -0.067 29.613 29.700 -0.032 0.000 0.741 410 E HN 0.653 9.005 8.360 -0.013 0.000 0.458 411 E N -1.241 118.950 120.200 -0.014 0.000 2.070 411 E HA -0.334 4.006 4.350 -0.017 0.000 0.197 411 E C 2.242 178.837 176.600 -0.008 0.000 1.004 411 E CA 3.052 59.444 56.400 -0.013 0.000 0.805 411 E CB -0.596 29.098 29.700 -0.011 0.000 0.744 411 E HN 0.433 8.785 8.360 -0.013 0.000 0.451 412 E N -1.090 119.109 120.200 -0.003 0.000 2.046 412 E HA -0.231 4.120 4.350 0.001 0.000 0.190 412 E C 2.692 179.305 176.600 0.021 0.000 0.982 412 E CA 2.593 58.995 56.400 0.004 0.000 0.800 412 E CB 0.083 29.783 29.700 0.000 0.000 0.756 412 E HN -0.706 7.652 8.360 -0.003 0.000 0.449 413 V N 0.110 120.042 119.914 0.030 0.000 2.343 413 V HA -0.455 3.738 4.120 0.123 0.000 0.247 413 V C 2.096 178.226 176.094 0.061 0.000 1.051 413 V CA 4.203 66.552 62.300 0.083 0.000 1.036 413 V CB -0.533 31.342 31.823 0.087 0.000 0.654 413 V HN -0.697 7.504 8.190 0.018 0.000 0.451 414 D N -1.187 119.212 120.400 -0.001 0.000 2.178 414 D HA -0.329 4.270 4.640 -0.069 0.000 0.202 414 D C 1.879 178.156 176.300 -0.038 0.000 0.974 414 D CA 3.236 57.210 54.000 -0.043 0.000 0.841 414 D CB -0.697 40.071 40.800 -0.054 0.000 0.953 414 D HN -0.029 8.337 8.370 -0.007 0.000 0.478 415 A N -1.123 121.688 122.820 -0.015 0.000 1.972 415 A HA -0.166 4.139 4.320 -0.026 0.000 0.219 415 A C 1.645 179.222 177.584 -0.011 0.000 1.169 415 A CA 2.723 54.750 52.037 -0.016 0.000 0.635 415 A CB -0.602 18.393 19.000 -0.008 0.000 0.810 415 A HN -0.646 7.500 8.150 -0.007 0.000 0.446 416 M N -3.153 116.461 119.600 0.024 0.000 2.419 416 M HA -0.241 4.256 4.480 0.029 0.000 0.264 416 M C 1.035 177.309 176.300 -0.044 0.000 1.082 416 M CA 2.262 57.595 55.300 0.056 0.000 1.119 416 M CB 0.350 33.074 32.600 0.206 0.000 1.398 416 M HN -0.534 7.684 8.290 0.047 0.099 0.453 417 L N -3.209 117.935 121.223 -0.132 0.000 2.375 417 L HA 0.006 4.087 4.340 -0.431 0.000 0.215 417 L C -0.230 176.527 176.870 -0.188 0.000 1.108 417 L CA 0.180 54.844 54.840 -0.293 0.000 0.830 417 L CB 0.041 41.894 42.059 -0.344 0.000 0.959 417 L HN -0.777 7.262 8.230 -0.087 0.139 0.457 418 A N -2.898 119.852 122.820 -0.117 0.000 2.366 418 A HA -0.030 4.234 4.320 -0.094 0.000 0.249 418 A C -1.249 176.291 177.584 -0.072 0.000 1.084 418 A CA 0.753 52.737 52.037 -0.087 0.000 0.794 418 A CB 0.629 19.591 19.000 -0.063 0.000 1.034 418 A HN -0.688 7.405 8.150 -0.096 0.000 0.491 419 V N 0.000 119.879 119.914 -0.058 0.000 2.409 419 V HA 0.000 nan 4.120 nan 0.000 0.244 419 V CA 0.000 nan 62.300 nan 0.000 1.235 419 V CB 0.000 nan 31.823 nan 0.000 1.184 419 V HN 0.000 8.158 8.190 -0.053 0.000 0.556