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 2hqo_1_B DATA FIRST_RESID 301 DATA SEQUENCE MRVLLIEKNS VLGGEIEKGL NVKGFMADVT ESLEDGEYLM DIRNYDLVMV DATA SEQUENCE SDKNALSFVS RIKEKHSSIV VLVSSDNPTS EEEVHAFEQG ADDYIAKPYR DATA SEQUENCE SIKALVARIE ARLRFWGSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 M HA 0.000 4.794 4.480 0.524 0.000 0.227 301 M C 0.000 176.399 176.300 0.165 0.000 1.140 301 M CA 0.000 55.435 55.300 0.225 0.000 0.988 301 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 302 R N 2.446 123.043 120.500 0.161 0.000 2.575 302 R HA 0.503 5.015 4.340 0.092 -0.117 0.293 302 R C -1.741 174.559 176.300 0.000 0.000 0.983 302 R CA -1.050 55.114 56.100 0.108 0.000 0.887 302 R CB 2.749 33.193 30.300 0.239 0.000 1.184 302 R HN 0.179 8.563 8.270 0.191 0.000 0.445 303 V N 3.529 123.407 119.914 -0.060 0.000 2.547 303 V HA 0.567 4.864 4.120 -0.056 -0.210 0.299 303 V C -1.507 174.478 176.094 -0.182 0.000 1.040 303 V CA -0.930 61.323 62.300 -0.078 0.000 0.913 303 V CB 2.007 33.826 31.823 -0.007 0.000 0.992 303 V HN 0.905 8.955 8.190 -0.026 0.124 0.449 304 L N 6.336 127.470 121.223 -0.148 0.000 2.294 304 L HA 0.376 4.567 4.340 -0.248 0.000 0.283 304 L C -2.490 174.351 176.870 -0.049 0.000 1.015 304 L CA -1.141 53.602 54.840 -0.162 0.000 0.831 304 L CB 2.242 44.229 42.059 -0.120 0.000 1.217 304 L HN 0.782 8.861 8.230 -0.069 0.110 0.420 305 L N 7.753 128.947 121.223 -0.048 0.000 2.265 305 L HA 0.449 4.928 4.340 0.011 -0.132 0.289 305 L C -1.492 175.371 176.870 -0.012 0.000 1.033 305 L CA -1.347 53.488 54.840 -0.009 0.000 0.814 305 L CB 0.602 42.662 42.059 0.001 0.000 1.203 305 L HN 0.926 9.012 8.230 -0.076 0.098 0.423 306 I N 4.862 125.429 120.570 -0.006 0.000 2.354 306 I HA 0.324 4.476 4.170 -0.030 0.000 0.286 306 I C -1.715 174.398 176.117 -0.007 0.000 1.007 306 I CA -0.737 60.547 61.300 -0.026 0.000 1.167 306 I CB 1.606 39.560 38.000 -0.077 0.000 1.320 306 I HN 0.623 8.841 8.210 0.012 0.000 0.458 307 E N 7.268 127.465 120.200 -0.005 0.000 2.415 307 E HA 0.343 4.694 4.350 0.003 0.000 0.302 307 E C -0.719 175.880 176.600 -0.003 0.000 0.907 307 E CA -1.186 55.216 56.400 0.004 0.000 0.798 307 E CB 2.741 32.454 29.700 0.022 0.000 1.315 307 E HN 0.028 8.269 8.360 -0.010 0.113 0.396 308 K N 4.143 124.539 120.400 -0.007 0.000 2.113 308 K HA -0.237 4.077 4.320 -0.011 0.000 0.208 308 K C 0.628 177.225 176.600 -0.005 0.000 1.047 308 K CA 1.900 58.182 56.287 -0.008 0.000 0.928 308 K CB -0.335 32.160 32.500 -0.009 0.000 0.716 308 K HN 0.540 8.786 8.250 -0.007 0.000 0.446 309 N N -1.919 116.779 118.700 -0.003 0.000 2.229 309 N HA -0.100 4.636 4.740 -0.006 0.000 0.242 309 N C -0.321 175.189 175.510 0.000 0.000 1.327 309 N CA 1.084 54.132 53.050 -0.003 0.000 0.896 309 N CB 0.449 38.932 38.487 -0.006 0.000 1.129 309 N HN -0.779 7.785 8.380 -0.002 -0.185 0.490 310 S N -3.193 112.508 115.700 0.001 0.000 2.818 310 S HA 0.066 4.540 4.470 0.006 0.000 0.251 310 S C 1.205 175.810 174.600 0.009 0.000 1.083 310 S CA 1.320 59.523 58.200 0.004 0.000 0.871 310 S CB 0.373 63.574 63.200 0.001 0.000 0.831 310 S HN 0.042 8.351 8.310 -0.002 0.000 0.470 311 V N 3.912 123.828 119.914 0.004 0.000 2.261 311 V HA -0.283 3.843 4.120 0.010 0.000 0.246 311 V C 1.776 177.883 176.094 0.021 0.000 1.047 311 V CA 3.324 65.628 62.300 0.007 0.000 1.015 311 V CB -0.215 31.605 31.823 -0.006 0.000 0.642 311 V HN -0.089 8.101 8.190 -0.001 0.000 0.446 312 L N -2.074 119.158 121.223 0.015 0.000 1.994 312 L HA -0.294 4.080 4.340 0.057 0.000 0.208 312 L C 2.075 178.996 176.870 0.086 0.000 1.071 312 L CA 2.957 57.825 54.840 0.046 0.000 0.745 312 L CB -0.679 41.387 42.059 0.013 0.000 0.892 312 L HN -0.104 8.126 8.230 0.000 0.000 0.431 313 G N -2.454 106.377 108.800 0.052 0.000 2.459 313 G HA2 -0.427 3.567 3.960 0.056 0.000 0.217 313 G HA3 -0.427 3.550 3.960 0.029 0.000 0.217 313 G C 1.277 176.202 174.900 0.041 0.000 1.183 313 G CA 1.882 47.009 45.100 0.045 0.000 0.776 313 G HN -0.001 8.309 8.290 0.034 0.000 0.552 314 G N 0.754 109.574 108.800 0.033 0.000 2.422 314 G HA2 -0.312 3.660 3.960 0.020 0.000 0.218 314 G HA3 -0.312 3.661 3.960 0.021 0.000 0.218 314 G C 1.449 176.371 174.900 0.036 0.000 1.146 314 G CA 1.621 46.737 45.100 0.027 0.000 0.769 314 G HN 0.104 8.303 8.290 0.028 0.109 0.547 315 E N 2.443 122.678 120.200 0.058 0.000 2.051 315 E HA -0.296 4.087 4.350 0.055 0.000 0.192 315 E C 2.657 179.301 176.600 0.072 0.000 0.991 315 E CA 3.035 59.481 56.400 0.077 0.000 0.799 315 E CB -0.167 29.610 29.700 0.127 0.000 0.748 315 E HN -0.318 8.065 8.360 0.061 0.013 0.449 316 I N -0.468 120.154 120.570 0.088 0.000 2.226 316 I HA -0.513 3.649 4.170 -0.013 0.000 0.245 316 I C 1.714 177.840 176.117 0.016 0.000 1.100 316 I CA 4.259 65.579 61.300 0.034 0.000 1.374 316 I CB -0.191 37.839 38.000 0.050 0.000 1.057 316 I HN 0.063 8.343 8.210 0.118 0.000 0.413 317 E N 0.253 120.467 120.200 0.023 0.000 2.031 317 E HA -0.423 3.936 4.350 0.014 0.000 0.193 317 E C 2.119 178.725 176.600 0.009 0.000 0.994 317 E CA 3.594 60.002 56.400 0.014 0.000 0.800 317 E CB -0.139 29.566 29.700 0.009 0.000 0.752 317 E HN -0.055 8.325 8.360 0.033 0.000 0.447 318 K N -2.340 118.065 120.400 0.008 0.000 2.147 318 K HA -0.248 4.069 4.320 -0.005 0.000 0.205 318 K C 2.550 179.143 176.600 -0.011 0.000 1.049 318 K CA 2.627 58.914 56.287 -0.001 0.000 0.936 318 K CB -0.464 32.038 32.500 0.004 0.000 0.722 318 K HN -0.115 8.144 8.250 0.015 0.000 0.446 319 G N -0.383 108.412 108.800 -0.008 0.000 2.414 319 G HA2 -0.218 3.727 3.960 -0.026 0.000 0.215 319 G HA3 -0.218 3.726 3.960 -0.027 0.000 0.215 319 G C 1.846 176.726 174.900 -0.033 0.000 1.188 319 G CA 1.610 46.696 45.100 -0.023 0.000 0.783 319 G HN -0.305 7.871 8.290 0.003 0.117 0.537 320 L N 0.690 121.909 121.223 -0.007 0.000 2.191 320 L HA -0.368 3.988 4.340 0.027 0.000 0.212 320 L C 1.752 178.590 176.870 -0.052 0.000 1.103 320 L CA 2.504 57.360 54.840 0.027 0.000 0.769 320 L CB -0.552 41.581 42.059 0.124 0.000 0.908 320 L HN -0.069 8.162 8.230 0.002 0.000 0.438 321 N N -1.611 117.062 118.700 -0.045 0.000 2.223 321 N HA -0.269 4.595 4.740 -0.062 -0.161 0.185 321 N C 1.691 177.122 175.510 -0.132 0.000 1.016 321 N CA 3.068 56.075 53.050 -0.071 0.000 0.863 321 N CB 0.185 38.649 38.487 -0.037 0.000 0.983 321 N HN -0.525 7.710 8.380 -0.022 0.132 0.429 322 V N -0.197 119.642 119.914 -0.124 0.000 2.324 322 V HA -0.469 3.587 4.120 -0.107 0.000 0.250 322 V C 1.345 177.310 176.094 -0.216 0.000 1.060 322 V CA 3.276 65.495 62.300 -0.134 0.000 1.042 322 V CB -0.061 31.701 31.823 -0.101 0.000 0.650 322 V HN -0.451 7.555 8.190 -0.094 0.128 0.450 323 K N -2.813 117.378 120.400 -0.349 0.000 2.103 323 K HA -0.068 4.023 4.320 -0.382 0.000 0.204 323 K C 0.833 177.040 176.600 -0.656 0.000 1.052 323 K CA -0.185 55.759 56.287 -0.572 0.000 0.945 323 K CB 0.411 32.345 32.500 -0.943 0.000 0.722 323 K HN -0.499 7.549 8.250 -0.322 0.008 0.443 324 G N -3.413 105.034 108.800 -0.588 0.000 2.173 324 G HA2 -0.227 3.668 3.960 -0.195 0.000 0.142 324 G HA3 -0.227 3.551 3.960 -0.304 0.000 0.142 324 G C -0.820 173.982 174.900 -0.164 0.000 1.019 324 G CA -0.458 44.440 45.100 -0.336 0.000 0.699 324 G HN -0.643 7.244 8.290 -0.519 0.091 0.495 325 F N 0.311 120.242 119.950 -0.031 0.000 2.394 325 F HA 0.158 4.674 4.527 -0.019 0.000 0.340 325 F C -0.125 175.665 175.800 -0.016 0.000 1.105 325 F CA -2.729 55.260 58.000 -0.020 0.000 1.124 325 F CB 0.790 39.782 39.000 -0.013 0.000 1.145 325 F HN -0.835 7.164 8.300 -0.502 0.000 0.505 326 M N 2.521 122.235 119.600 0.190 0.000 2.264 326 M HA 0.127 4.646 4.480 0.065 0.000 0.340 326 M C -0.890 175.432 176.300 0.035 0.000 1.420 326 M CA -1.652 53.700 55.300 0.086 0.000 1.254 326 M CB -1.974 30.673 32.600 0.077 0.000 1.575 326 M HN -0.240 8.181 8.290 0.219 0.000 0.452 327 A N 5.829 128.662 122.820 0.022 0.000 2.290 327 A HA 0.522 5.051 4.320 -0.046 -0.237 0.310 327 A C -0.939 176.615 177.584 -0.049 0.000 1.202 327 A CA -1.618 50.409 52.037 -0.017 0.000 0.837 327 A CB 2.092 21.101 19.000 0.014 0.000 1.139 327 A HN 0.240 8.410 8.150 0.033 0.000 0.509 328 D N 3.601 123.942 120.400 -0.099 0.000 2.256 328 D HA 0.390 5.111 4.640 -0.053 -0.113 0.246 328 D C -1.024 175.242 176.300 -0.057 0.000 1.042 328 D CA -0.606 53.341 54.000 -0.088 0.000 0.841 328 D CB 3.550 44.258 40.800 -0.153 0.000 1.223 328 D HN 0.134 8.423 8.370 -0.135 0.000 0.470 329 V N 3.750 123.647 119.914 -0.028 0.000 2.394 329 V HA 0.394 4.645 4.120 -0.014 -0.139 0.282 329 V C -0.169 175.917 176.094 -0.012 0.000 1.031 329 V CA -0.128 62.163 62.300 -0.014 0.000 0.881 329 V CB 0.985 32.806 31.823 -0.003 0.000 0.982 329 V HN 0.121 8.357 8.190 -0.022 -0.059 0.451 330 T N 4.716 119.262 114.554 -0.014 0.000 2.669 330 T HA 0.469 4.815 4.350 -0.007 0.000 0.283 330 T C -0.473 174.217 174.700 -0.016 0.000 1.019 330 T CA -2.605 59.487 62.100 -0.013 0.000 1.039 330 T CB 2.419 71.277 68.868 -0.017 0.000 1.374 330 T HN 0.357 8.588 8.240 -0.014 0.000 0.523 331 E N -0.833 119.354 120.200 -0.022 0.000 2.184 331 E HA 0.188 4.655 4.350 -0.018 -0.128 0.194 331 E C -0.081 176.496 176.600 -0.040 0.000 0.978 331 E CA -0.023 56.362 56.400 -0.024 0.000 0.998 331 E CB 0.664 30.352 29.700 -0.020 0.000 1.240 331 E HN 0.299 8.646 8.360 -0.021 0.000 0.492 332 S N -0.832 114.838 115.700 -0.050 0.000 2.565 332 S HA 0.214 4.638 4.470 -0.076 0.000 0.290 332 S C 1.380 175.904 174.600 -0.126 0.000 1.150 332 S CA -2.265 55.889 58.200 -0.076 0.000 1.058 332 S CB 0.848 64.013 63.200 -0.059 0.000 1.032 332 S HN -0.306 7.979 8.310 -0.041 0.000 0.510 333 L N 2.973 124.063 121.223 -0.221 0.000 2.263 333 L HA -0.245 3.839 4.340 -0.427 0.000 0.216 333 L C 1.372 178.073 176.870 -0.281 0.000 1.111 333 L CA 2.861 57.440 54.840 -0.435 0.000 0.773 333 L CB -0.684 40.867 42.059 -0.845 0.000 0.906 333 L HN 0.614 8.726 8.230 -0.197 0.000 0.439 334 E N -0.328 119.790 120.200 -0.137 0.000 2.097 334 E HA -0.496 3.850 4.350 -0.007 0.000 0.196 334 E C 2.114 178.727 176.600 0.021 0.000 1.000 334 E CA 3.300 59.679 56.400 -0.036 0.000 0.804 334 E CB -0.748 28.936 29.700 -0.026 0.000 0.740 334 E HN -0.225 8.013 8.360 -0.129 0.045 0.454 335 D N -0.874 119.527 120.400 0.001 0.000 2.084 335 D HA -0.206 4.483 4.640 0.080 0.000 0.194 335 D C 2.465 178.834 176.300 0.114 0.000 0.990 335 D CA 3.505 57.540 54.000 0.057 0.000 0.826 335 D CB -0.227 40.588 40.800 0.024 0.000 0.971 335 D HN -0.334 8.005 8.370 -0.038 0.008 0.453 336 G N -1.182 107.650 108.800 0.053 0.000 2.432 336 G HA2 -0.305 3.760 3.960 0.175 0.000 0.219 336 G HA3 -0.305 3.692 3.960 0.062 0.000 0.219 336 G C 1.398 176.404 174.900 0.177 0.000 1.135 336 G CA 1.601 46.769 45.100 0.115 0.000 0.767 336 G HN -0.459 7.817 8.290 -0.023 0.000 0.550 337 E N 2.392 122.679 120.200 0.145 0.000 2.047 337 E HA -0.339 4.204 4.350 0.320 0.000 0.191 337 E C 1.691 178.412 176.600 0.201 0.000 0.987 337 E CA 3.149 59.689 56.400 0.233 0.000 0.799 337 E CB 0.180 30.017 29.700 0.228 0.000 0.752 337 E HN 0.218 8.503 8.360 0.047 0.103 0.449 338 Y N -0.694 119.652 120.300 0.077 0.000 2.373 338 Y HA -0.263 4.324 4.550 0.061 0.000 0.293 338 Y C 1.691 177.624 175.900 0.054 0.000 1.129 338 Y CA 2.651 60.786 58.100 0.059 0.000 1.226 338 Y CB 0.518 39.002 38.460 0.040 0.000 1.000 338 Y HN -0.424 8.027 8.280 0.286 0.000 0.549 339 L N -0.207 121.110 121.223 0.157 0.000 2.179 339 L HA -0.172 4.181 4.340 0.023 0.000 0.208 339 L C 1.363 178.216 176.870 -0.029 0.000 1.096 339 L CA 1.844 56.740 54.840 0.093 0.000 0.779 339 L CB -0.030 42.167 42.059 0.229 0.000 0.922 339 L HN 0.032 8.293 8.230 0.241 0.113 0.443 340 M N -2.623 116.985 119.600 0.014 0.000 2.446 340 M HA -0.389 3.879 4.480 -0.353 0.000 0.263 340 M C 0.804 176.987 176.300 -0.194 0.000 1.066 340 M CA 3.600 58.820 55.300 -0.133 0.000 1.087 340 M CB -0.510 32.094 32.600 0.006 0.000 1.406 340 M HN -0.126 8.125 8.290 0.111 0.105 0.459 341 D N -2.132 118.176 120.400 -0.153 0.000 2.162 341 D HA -0.111 4.483 4.640 -0.078 0.000 0.203 341 D C 1.256 177.443 176.300 -0.189 0.000 0.967 341 D CA 2.379 56.287 54.000 -0.155 0.000 0.840 341 D CB 0.277 40.955 40.800 -0.204 0.000 0.972 341 D HN -0.442 7.677 8.370 -0.147 0.162 0.482 342 I N -6.317 114.116 120.570 -0.228 0.000 3.035 342 I HA 0.074 4.152 4.170 -0.153 0.000 0.271 342 I C 0.611 176.620 176.117 -0.180 0.000 1.190 342 I CA 0.772 61.965 61.300 -0.179 0.000 1.472 342 I CB 1.303 39.210 38.000 -0.155 0.000 1.116 342 I HN -0.753 7.207 8.210 -0.254 0.098 0.443 343 R N 0.291 120.625 120.500 -0.278 0.000 2.797 343 R HA 0.281 4.466 4.340 -0.260 0.000 0.251 343 R C -1.708 174.234 176.300 -0.597 0.000 1.107 343 R CA -2.110 53.734 56.100 -0.426 0.000 1.084 343 R CB 2.257 32.215 30.300 -0.570 0.000 1.205 343 R HN 0.098 8.195 8.270 -0.288 0.000 0.515 344 N N -0.178 118.166 118.700 -0.593 0.000 2.573 344 N HA 0.179 4.641 4.740 -0.464 0.000 0.262 344 N C -1.528 173.797 175.510 -0.310 0.000 1.029 344 N CA -0.398 52.395 53.050 -0.429 0.000 0.882 344 N CB 0.736 39.101 38.487 -0.203 0.000 1.204 344 N HN 0.203 8.300 8.380 -0.471 0.000 0.519 345 Y N 0.273 120.530 120.300 -0.071 0.000 2.618 345 Y HA 0.269 4.822 4.550 0.005 0.000 0.326 345 Y C -0.495 175.370 175.900 -0.057 0.000 1.168 345 Y CA -1.537 56.542 58.100 -0.035 0.000 1.269 345 Y CB 1.498 39.946 38.460 -0.020 0.000 1.388 345 Y HN -0.033 7.973 8.280 -0.455 0.000 0.528 346 D N -1.197 119.303 120.400 0.166 0.000 2.504 346 D HA 0.192 4.838 4.640 0.010 0.000 0.276 346 D C -1.717 174.606 176.300 0.038 0.000 1.073 346 D CA 0.550 54.588 54.000 0.063 0.000 0.905 346 D CB 3.020 43.879 40.800 0.097 0.000 1.350 346 D HN 0.242 8.739 8.370 0.211 0.000 0.496 347 L N -0.448 120.798 121.223 0.039 0.000 2.313 347 L HA 0.464 4.807 4.340 0.005 0.000 0.283 347 L C -2.658 174.236 176.870 0.039 0.000 1.013 347 L CA -0.844 54.003 54.840 0.010 0.000 0.816 347 L CB 2.715 44.752 42.059 -0.035 0.000 1.236 347 L HN -0.169 8.095 8.230 0.057 0.000 0.419 348 V N 8.119 128.071 119.914 0.064 0.000 2.482 348 V HA 0.434 4.725 4.120 0.096 -0.113 0.295 348 V C -2.970 173.210 176.094 0.143 0.000 1.026 348 V CA -1.595 60.779 62.300 0.124 0.000 0.856 348 V CB 2.650 34.601 31.823 0.213 0.000 1.001 348 V HN 0.657 8.875 8.190 0.046 0.000 0.424 349 M N 10.791 130.464 119.600 0.122 0.000 2.326 349 M HA 0.999 5.809 4.480 0.159 -0.235 0.306 349 M C -2.808 173.561 176.300 0.115 0.000 1.054 349 M CA -1.476 53.899 55.300 0.125 0.000 0.922 349 M CB 3.891 36.538 32.600 0.079 0.000 1.632 349 M HN 1.049 9.283 8.290 0.086 0.107 0.436 350 V N 4.842 124.841 119.914 0.141 0.000 2.760 350 V HA 0.592 4.891 4.120 0.036 -0.157 0.309 350 V C -2.405 173.748 176.094 0.098 0.000 1.077 350 V CA -2.475 59.870 62.300 0.075 0.000 0.910 350 V CB 3.896 35.712 31.823 -0.012 0.000 1.008 350 V HN 0.809 9.111 8.190 0.186 0.000 0.424 351 S N 7.970 123.710 115.700 0.066 0.000 2.912 351 S HA 0.385 5.121 4.470 0.114 -0.198 0.184 351 S C -1.043 173.590 174.600 0.057 0.000 1.390 351 S CA -1.604 56.644 58.200 0.079 0.000 1.088 351 S CB -0.871 62.369 63.200 0.068 0.000 1.284 351 S HN 0.258 8.591 8.310 0.039 0.000 0.502 352 D N 1.669 122.107 120.400 0.064 0.000 2.570 352 D HA 0.146 4.806 4.640 0.034 0.000 0.244 352 D C -0.148 176.187 176.300 0.058 0.000 1.178 352 D CA -0.670 53.355 54.000 0.041 0.000 0.881 352 D CB 4.215 45.017 40.800 0.004 0.000 1.453 352 D HN -0.795 7.584 8.370 0.091 0.045 0.447 353 K N 0.419 120.841 120.400 0.036 0.000 2.432 353 K HA -0.229 4.107 4.320 0.028 0.000 0.196 353 K C -0.028 176.586 176.600 0.023 0.000 1.038 353 K CA 1.718 58.019 56.287 0.023 0.000 0.986 353 K CB 0.148 32.650 32.500 0.004 0.000 0.782 353 K HN 0.281 8.545 8.250 0.024 0.000 0.485 354 N N -1.273 117.450 118.700 0.038 0.000 2.314 354 N HA 0.031 4.801 4.740 0.049 0.000 0.200 354 N C -0.087 175.502 175.510 0.132 0.000 1.135 354 N CA 0.490 53.576 53.050 0.059 0.000 0.835 354 N CB -0.895 37.615 38.487 0.039 0.000 0.989 354 N HN 0.131 8.475 8.380 0.031 0.054 0.478 355 A N 0.968 123.877 122.820 0.149 0.000 2.015 355 A HA -0.145 4.445 4.320 0.450 0.000 0.219 355 A C 1.481 179.198 177.584 0.222 0.000 1.163 355 A CA 2.765 54.968 52.037 0.276 0.000 0.646 355 A CB -0.452 18.692 19.000 0.239 0.000 0.806 355 A HN -0.526 7.591 8.150 0.104 0.096 0.448 356 L N -1.324 119.973 121.223 0.122 0.000 1.970 356 L HA -0.385 4.007 4.340 0.088 0.000 0.212 356 L C 2.268 179.192 176.870 0.091 0.000 1.071 356 L CA 3.588 58.480 54.840 0.087 0.000 0.751 356 L CB -0.766 41.313 42.059 0.032 0.000 0.889 356 L HN -0.400 7.856 8.230 0.089 0.028 0.432 357 S N -2.337 113.425 115.700 0.103 0.000 2.402 357 S HA -0.298 4.213 4.470 0.069 0.000 0.229 357 S C 1.994 176.668 174.600 0.123 0.000 1.021 357 S CA 3.485 61.742 58.200 0.096 0.000 0.974 357 S CB -0.269 62.986 63.200 0.092 0.000 0.800 357 S HN -0.145 8.225 8.310 0.099 0.000 0.484 358 F N 3.906 123.877 119.950 0.034 0.000 2.075 358 F HA -0.197 4.356 4.527 0.042 0.000 0.297 358 F C 1.703 177.528 175.800 0.041 0.000 1.113 358 F CA 2.836 60.860 58.000 0.041 0.000 1.218 358 F CB -0.118 38.908 39.000 0.045 0.000 0.984 358 F HN -0.498 7.893 8.300 0.296 0.088 0.472 359 V N -3.956 115.728 119.914 -0.383 0.000 2.548 359 V HA -0.578 3.039 4.120 -0.837 0.000 0.249 359 V C 1.367 177.313 176.094 -0.247 0.000 1.055 359 V CA 4.589 66.607 62.300 -0.470 0.000 1.065 359 V CB -0.244 31.459 31.823 -0.201 0.000 0.681 359 V HN 0.405 8.475 8.190 -0.004 0.118 0.462 360 S N 1.648 117.279 115.700 -0.115 0.000 2.356 360 S HA -0.284 4.266 4.470 -0.069 -0.122 0.223 360 S C 1.994 176.548 174.600 -0.077 0.000 1.032 360 S CA 3.547 61.707 58.200 -0.065 0.000 1.005 360 S CB -0.034 63.162 63.200 -0.006 0.000 0.867 360 S HN 0.036 8.292 8.310 -0.063 0.016 0.449 361 R N -0.034 120.424 120.500 -0.070 0.000 2.115 361 R HA -0.142 4.172 4.340 -0.044 0.000 0.226 361 R C 2.455 178.699 176.300 -0.093 0.000 1.100 361 R CA 2.251 58.319 56.100 -0.054 0.000 0.980 361 R CB -0.957 29.342 30.300 -0.001 0.000 0.875 361 R HN -0.272 7.963 8.270 -0.058 0.000 0.445 362 I N 0.877 121.346 120.570 -0.168 0.000 2.179 362 I HA -0.421 3.704 4.170 -0.074 0.000 0.242 362 I C 1.392 177.437 176.117 -0.120 0.000 1.088 362 I CA 2.694 63.898 61.300 -0.160 0.000 1.357 362 I CB -0.762 37.030 38.000 -0.346 0.000 1.051 362 I HN -0.236 7.725 8.210 -0.240 0.105 0.409 363 K N -2.436 117.882 120.400 -0.135 0.000 2.218 363 K HA -0.288 3.974 4.320 -0.096 0.000 0.205 363 K C 1.170 177.708 176.600 -0.103 0.000 1.046 363 K CA 1.820 58.042 56.287 -0.108 0.000 0.933 363 K CB -0.732 31.705 32.500 -0.105 0.000 0.728 363 K HN -0.437 7.714 8.250 -0.165 0.000 0.454 364 E N -3.502 116.634 120.200 -0.105 0.000 2.106 364 E HA -0.230 4.067 4.350 -0.088 0.000 0.192 364 E C 1.195 177.707 176.600 -0.146 0.000 0.984 364 E CA 2.087 58.425 56.400 -0.103 0.000 0.806 364 E CB 0.079 29.729 29.700 -0.083 0.000 0.750 364 E HN -0.603 7.552 8.360 -0.103 0.142 0.458 365 K N -3.063 117.208 120.400 -0.215 0.000 2.102 365 K HA 0.030 4.164 4.320 -0.310 0.000 0.208 365 K C 1.308 177.624 176.600 -0.474 0.000 1.027 365 K CA 1.379 57.423 56.287 -0.404 0.000 0.958 365 K CB 1.009 33.155 32.500 -0.591 0.000 0.819 365 K HN -0.373 7.639 8.250 -0.185 0.127 0.453 366 H N -0.995 118.029 119.070 -0.078 0.000 2.628 366 H HA 0.291 4.801 4.556 -0.077 0.000 0.250 366 H C -0.623 174.648 175.328 -0.096 0.000 1.442 366 H CA -1.606 54.393 56.048 -0.082 0.000 1.282 366 H CB -1.419 28.298 29.762 -0.075 0.000 1.487 366 H HN 0.035 8.139 8.280 -0.295 0.000 0.544 367 S N 2.458 118.140 115.700 -0.030 0.000 2.515 367 S HA -0.231 4.196 4.470 -0.071 0.000 0.231 367 S C 0.524 175.084 174.600 -0.067 0.000 0.987 367 S CA 1.266 59.429 58.200 -0.061 0.000 0.936 367 S CB -0.064 63.093 63.200 -0.073 0.000 0.766 367 S HN -0.079 8.199 8.310 -0.053 0.000 0.528 368 S N 0.985 116.658 115.700 -0.045 0.000 2.388 368 S HA -0.118 4.284 4.470 -0.114 0.000 0.223 368 S C 0.284 174.837 174.600 -0.079 0.000 1.034 368 S CA 2.029 60.183 58.200 -0.077 0.000 0.963 368 S CB 0.174 63.338 63.200 -0.060 0.000 0.827 368 S HN -0.156 8.083 8.310 -0.008 0.066 0.481 369 I N 1.883 122.429 120.570 -0.040 0.000 2.932 369 I HA -0.299 3.948 4.170 -0.047 -0.106 0.295 369 I C -0.565 175.515 176.117 -0.061 0.000 1.227 369 I CA 0.921 62.194 61.300 -0.044 0.000 1.429 369 I CB 0.813 38.794 38.000 -0.033 0.000 1.339 369 I HN -0.443 7.768 8.210 0.003 0.000 0.589 370 V N 8.690 128.573 119.914 -0.051 0.000 2.389 370 V HA -0.007 4.060 4.120 -0.088 0.000 0.264 370 V C -1.225 174.845 176.094 -0.039 0.000 1.049 370 V CA -0.559 61.705 62.300 -0.060 0.000 0.932 370 V CB -0.525 31.268 31.823 -0.049 0.000 1.011 370 V HN 0.189 8.359 8.190 -0.034 0.000 0.475 371 V N 6.166 126.039 119.914 -0.069 0.000 2.368 371 V HA 0.384 4.622 4.120 -0.012 -0.125 0.266 371 V C -1.347 174.742 176.094 -0.009 0.000 1.045 371 V CA -1.210 61.059 62.300 -0.052 0.000 0.899 371 V CB 0.073 31.818 31.823 -0.131 0.000 1.006 371 V HN 0.159 8.290 8.190 -0.099 0.000 0.470 372 L N 8.573 129.835 121.223 0.066 0.000 2.298 372 L HA 0.543 5.066 4.340 0.081 -0.135 0.284 372 L C -1.357 175.614 176.870 0.168 0.000 1.013 372 L CA -1.225 53.674 54.840 0.099 0.000 0.824 372 L CB 2.637 44.745 42.059 0.082 0.000 1.221 372 L HN 0.862 9.150 8.230 0.098 0.000 0.418 373 V N 0.705 120.749 119.914 0.217 0.000 2.483 373 V HA 0.975 5.399 4.120 0.242 -0.159 0.295 373 V C -1.458 174.848 176.094 0.354 0.000 1.035 373 V CA -2.978 59.487 62.300 0.275 0.000 0.896 373 V CB 2.080 34.063 31.823 0.267 0.000 0.986 373 V HN 0.527 8.850 8.190 0.222 0.000 0.447 374 S N 6.022 121.889 115.700 0.278 0.000 2.548 374 S HA 0.879 5.643 4.470 0.172 -0.192 0.286 374 S C -0.881 173.861 174.600 0.237 0.000 1.098 374 S CA -1.141 57.187 58.200 0.214 0.000 0.930 374 S CB 3.475 66.749 63.200 0.124 0.000 1.070 374 S HN 0.263 8.711 8.310 0.230 0.000 0.480 375 S N 0.184 116.007 115.700 0.205 0.000 2.556 375 S HA 0.275 4.829 4.470 0.141 0.000 0.271 375 S C -1.389 173.261 174.600 0.084 0.000 1.135 375 S CA -1.207 57.107 58.200 0.190 0.000 0.858 375 S CB 3.556 66.952 63.200 0.327 0.000 1.114 375 S HN 0.312 8.652 8.310 0.050 0.000 0.468 376 D N 1.375 121.812 120.400 0.060 0.000 2.219 376 D HA -0.149 4.660 4.640 -0.006 -0.173 0.205 376 D C -0.371 175.947 176.300 0.030 0.000 0.970 376 D CA 1.972 55.985 54.000 0.021 0.000 0.851 376 D CB 0.232 41.038 40.800 0.012 0.000 0.943 376 D HN 0.343 8.754 8.370 0.067 0.000 0.488 377 N N -2.201 116.542 118.700 0.072 0.000 2.817 377 N HA 0.357 5.126 4.740 0.049 0.000 0.234 377 N C -2.011 173.592 175.510 0.154 0.000 1.066 377 N CA -1.892 51.205 53.050 0.079 0.000 0.926 377 N CB 0.519 39.044 38.487 0.063 0.000 1.176 377 N HN -0.063 8.350 8.380 0.094 0.024 0.506 378 P HA 0.045 4.709 4.420 0.407 0.000 0.252 378 P C -0.933 176.495 177.300 0.213 0.000 1.694 378 P CA -0.393 62.816 63.100 0.183 0.000 1.163 378 P CB -1.532 30.144 31.700 -0.041 0.000 1.934 379 T N 3.078 117.773 114.554 0.235 0.000 2.945 379 T HA 0.151 4.555 4.350 0.090 0.000 0.286 379 T C 1.419 176.167 174.700 0.079 0.000 1.025 379 T CA -2.691 59.477 62.100 0.114 0.000 1.039 379 T CB 2.905 71.810 68.868 0.061 0.000 1.068 379 T HN -0.229 8.153 8.240 0.286 0.030 0.497 380 S N 7.124 122.842 115.700 0.031 0.000 2.370 380 S HA -0.261 4.194 4.470 -0.025 0.000 0.226 380 S C 1.666 176.236 174.600 -0.050 0.000 1.033 380 S CA 3.752 61.942 58.200 -0.017 0.000 1.011 380 S CB -0.069 63.121 63.200 -0.017 0.000 0.852 380 S HN 0.533 8.862 8.310 0.031 0.000 0.457 381 E N 1.388 121.575 120.200 -0.023 0.000 2.085 381 E HA -0.404 3.944 4.350 -0.003 0.000 0.194 381 E C 2.131 178.713 176.600 -0.030 0.000 0.994 381 E CA 3.410 59.804 56.400 -0.009 0.000 0.801 381 E CB -0.558 29.150 29.700 0.013 0.000 0.743 381 E HN -0.830 7.520 8.360 -0.005 0.008 0.453 382 E N -1.654 118.486 120.200 -0.099 0.000 2.152 382 E HA -0.296 3.954 4.350 -0.167 0.000 0.192 382 E C 1.916 178.236 176.600 -0.466 0.000 0.983 382 E CA 2.980 59.239 56.400 -0.236 0.000 0.818 382 E CB -0.420 29.145 29.700 -0.226 0.000 0.758 382 E HN 0.138 8.380 8.360 -0.061 0.081 0.467 383 E N 0.165 120.078 120.200 -0.478 0.000 2.028 383 E HA -0.238 3.590 4.350 -0.871 0.000 0.190 383 E C 2.478 178.841 176.600 -0.394 0.000 0.984 383 E CA 3.191 59.260 56.400 -0.553 0.000 0.800 383 E CB 0.167 29.694 29.700 -0.288 0.000 0.758 383 E HN -0.371 7.710 8.360 -0.278 0.112 0.448 384 V N -4.069 115.702 119.914 -0.238 0.000 2.343 384 V HA -0.458 3.552 4.120 -0.182 0.000 0.247 384 V C 1.556 177.655 176.094 0.007 0.000 1.051 384 V CA 4.351 66.575 62.300 -0.127 0.000 1.036 384 V CB -0.484 31.287 31.823 -0.085 0.000 0.654 384 V HN 0.300 8.266 8.190 -0.195 0.107 0.451 385 H N 0.648 119.671 119.070 -0.079 0.000 2.326 385 H HA -0.405 4.142 4.556 -0.015 0.000 0.301 385 H C 1.213 176.541 175.328 -0.000 0.000 1.081 385 H CA 3.591 59.617 56.048 -0.037 0.000 1.334 385 H CB 0.552 30.282 29.762 -0.054 0.000 1.385 385 H HN -0.155 8.159 8.280 0.056 0.000 0.504 386 A N -1.073 121.848 122.820 0.169 0.000 1.902 386 A HA -0.346 4.061 4.320 0.145 0.000 0.217 386 A C 1.623 179.366 177.584 0.264 0.000 1.181 386 A CA 3.016 55.148 52.037 0.158 0.000 0.623 386 A CB -0.573 18.448 19.000 0.035 0.000 0.818 386 A HN -0.120 7.946 8.150 0.042 0.109 0.443 387 F N -2.685 117.255 119.950 -0.017 0.000 2.146 387 F HA -0.053 4.737 4.527 -0.001 -0.264 0.298 387 F C 2.111 177.903 175.800 -0.013 0.000 1.096 387 F CA 1.553 59.548 58.000 -0.008 0.000 1.275 387 F CB -0.308 38.689 39.000 -0.006 0.000 1.008 387 F HN -0.243 8.318 8.300 0.434 0.000 0.480 388 E N -3.189 117.114 120.200 0.173 0.000 2.150 388 E HA -0.253 4.128 4.350 0.052 0.000 0.193 388 E C 2.176 178.795 176.600 0.032 0.000 0.985 388 E CA 2.033 58.467 56.400 0.056 0.000 0.814 388 E CB -0.325 29.362 29.700 -0.023 0.000 0.752 388 E HN -0.356 8.118 8.360 0.189 0.000 0.466 389 Q N -4.046 115.799 119.800 0.075 0.000 2.049 389 Q HA -0.180 4.188 4.340 0.047 0.000 0.198 389 Q C 0.896 176.904 176.000 0.014 0.000 0.971 389 Q CA 2.207 58.050 55.803 0.068 0.000 0.833 389 Q CB 1.242 30.064 28.738 0.140 0.000 0.896 389 Q HN -0.218 8.013 8.270 0.129 0.117 0.434 390 G N -5.798 103.000 108.800 -0.005 0.000 3.897 390 G HA2 -0.118 3.797 3.960 -0.076 0.000 0.207 390 G HA3 -0.118 3.795 3.960 -0.078 0.000 0.207 390 G C -1.631 173.200 174.900 -0.115 0.000 0.872 390 G CA -0.064 44.995 45.100 -0.068 0.000 0.872 390 G HN -0.266 8.040 8.290 0.028 0.000 0.442 391 A N 0.666 123.440 122.820 -0.076 0.000 2.584 391 A HA -0.273 3.993 4.320 -0.091 0.000 0.239 391 A C -1.181 176.169 177.584 -0.390 0.000 1.043 391 A CA 0.946 52.913 52.037 -0.116 0.000 0.756 391 A CB 0.402 19.433 19.000 0.051 0.000 0.963 391 A HN -0.369 7.778 8.150 -0.005 0.000 0.511 392 D N 3.470 123.655 120.400 -0.359 0.000 2.277 392 D HA 0.037 4.321 4.640 -0.594 0.000 0.209 392 D C -0.200 175.734 176.300 -0.611 0.000 0.970 392 D CA 0.901 54.612 54.000 -0.482 0.000 0.874 392 D CB 1.758 42.408 40.800 -0.248 0.000 0.982 392 D HN 0.308 8.556 8.370 -0.203 0.000 0.504 393 D N -1.980 118.260 120.400 -0.267 0.000 2.947 393 D HA 0.221 4.983 4.640 0.204 0.000 0.224 393 D C -2.464 174.075 176.300 0.398 0.000 1.230 393 D CA -0.204 53.851 54.000 0.092 0.000 0.871 393 D CB 3.422 44.274 40.800 0.086 0.000 1.671 393 D HN -0.702 7.578 8.370 -0.150 0.000 0.507 394 Y N 3.028 123.607 120.300 0.465 0.000 2.330 394 Y HA 0.746 5.655 4.550 0.269 -0.198 0.336 394 Y C -1.016 174.990 175.900 0.177 0.000 1.036 394 Y CA -1.721 56.563 58.100 0.308 0.000 1.125 394 Y CB 1.586 40.197 38.460 0.252 0.000 1.194 394 Y HN 0.195 8.962 8.280 0.811 0.000 0.469 395 I N 7.046 127.510 120.570 -0.177 0.000 2.465 395 I HA 0.206 4.273 4.170 -0.172 0.000 0.291 395 I C -1.927 173.912 176.117 -0.463 0.000 1.014 395 I CA -1.379 59.784 61.300 -0.229 0.000 1.093 395 I CB 4.001 42.002 38.000 0.002 0.000 1.267 395 I HN 0.770 9.011 8.210 0.051 0.000 0.431 396 A N 5.943 128.569 122.820 -0.323 0.000 2.327 396 A HA 0.361 4.565 4.320 -0.373 -0.108 0.283 396 A C -1.124 176.404 177.584 -0.093 0.000 1.127 396 A CA -0.975 50.910 52.037 -0.253 0.000 0.810 396 A CB 1.335 20.232 19.000 -0.171 0.000 1.066 396 A HN 0.358 8.387 8.150 -0.201 0.000 0.492 397 K N 1.545 121.894 120.400 -0.086 0.000 2.394 397 K HA 0.493 4.735 4.320 -0.129 0.000 0.260 397 K C -1.937 174.605 176.600 -0.097 0.000 0.967 397 K CA -3.801 52.433 56.287 -0.089 0.000 0.855 397 K CB 1.874 34.346 32.500 -0.048 0.000 1.101 397 K HN -0.017 8.181 8.250 -0.086 0.000 0.433 398 P HA -0.036 4.155 4.420 -0.380 0.000 0.274 398 P C -1.906 175.269 177.300 -0.208 0.000 1.260 398 P CA -0.625 62.303 63.100 -0.287 0.000 0.793 398 P CB 0.766 32.286 31.700 -0.300 0.000 1.048 399 Y N -3.746 116.533 120.300 -0.034 0.000 2.480 399 Y HA 0.194 4.802 4.550 -0.059 -0.093 0.323 399 Y C 1.446 177.330 175.900 -0.027 0.000 1.267 399 Y CA -2.140 55.936 58.100 -0.040 0.000 1.336 399 Y CB 0.008 38.449 38.460 -0.032 0.000 1.361 399 Y HN -0.253 7.312 8.280 -1.192 0.000 0.518 400 R N -0.640 120.013 120.500 0.255 0.000 2.096 400 R HA -0.251 4.148 4.340 0.099 0.000 0.240 400 R C -0.197 176.228 176.300 0.208 0.000 1.139 400 R CA 2.252 58.444 56.100 0.154 0.000 0.952 400 R CB -0.057 30.292 30.300 0.082 0.000 0.854 400 R HN 0.472 8.869 8.270 0.212 0.000 0.436 401 S N -6.703 109.164 115.700 0.279 0.000 2.686 401 S HA -0.037 4.666 4.470 0.388 0.000 0.273 401 S C -0.383 174.178 174.600 -0.065 0.000 1.060 401 S CA -0.667 57.661 58.200 0.214 0.000 0.845 401 S CB 1.196 64.454 63.200 0.095 0.000 1.086 401 S HN -0.687 7.759 8.310 0.226 0.000 0.461 402 I N 4.136 124.683 120.570 -0.038 0.000 2.127 402 I HA -0.441 3.463 4.170 -0.443 0.000 0.241 402 I C 1.475 177.506 176.117 -0.144 0.000 1.075 402 I CA 3.541 64.732 61.300 -0.183 0.000 1.334 402 I CB -0.215 37.762 38.000 -0.039 0.000 1.040 402 I HN 0.441 8.718 8.210 0.112 0.000 0.405 403 K N -0.598 119.763 120.400 -0.063 0.000 2.127 403 K HA -0.362 3.932 4.320 -0.043 0.000 0.208 403 K C 2.303 178.873 176.600 -0.050 0.000 1.047 403 K CA 3.024 59.284 56.287 -0.044 0.000 0.927 403 K CB -1.334 31.154 32.500 -0.020 0.000 0.716 403 K HN 0.351 8.582 8.250 -0.031 0.000 0.450 404 A N -0.603 122.180 122.820 -0.061 0.000 1.873 404 A HA -0.121 4.184 4.320 -0.024 0.000 0.215 404 A C 2.371 179.905 177.584 -0.083 0.000 1.186 404 A CA 2.770 54.776 52.037 -0.052 0.000 0.616 404 A CB -0.899 18.083 19.000 -0.031 0.000 0.823 404 A HN -0.123 7.895 8.150 -0.059 0.097 0.442 405 L N -1.125 119.987 121.223 -0.185 0.000 1.990 405 L HA -0.462 3.788 4.340 -0.151 0.000 0.213 405 L C 2.424 179.240 176.870 -0.089 0.000 1.072 405 L CA 3.050 57.769 54.840 -0.201 0.000 0.755 405 L CB -0.033 41.773 42.059 -0.420 0.000 0.889 405 L HN -0.322 7.751 8.230 -0.262 0.000 0.432 406 V N -1.851 118.022 119.914 -0.070 0.000 2.261 406 V HA -0.583 3.567 4.120 0.050 0.000 0.246 406 V C 1.750 177.874 176.094 0.051 0.000 1.047 406 V CA 4.369 66.680 62.300 0.018 0.000 1.015 406 V CB -0.956 30.877 31.823 0.017 0.000 0.642 406 V HN 0.050 8.173 8.190 -0.112 0.000 0.446 407 A N -0.326 122.507 122.820 0.022 0.000 1.892 407 A HA -0.275 4.310 4.320 0.056 -0.231 0.218 407 A C 2.119 179.726 177.584 0.039 0.000 1.188 407 A CA 2.963 55.021 52.037 0.035 0.000 0.631 407 A CB -0.593 18.417 19.000 0.016 0.000 0.822 407 A HN 0.158 8.304 8.150 -0.006 0.000 0.447 408 R N -2.259 118.253 120.500 0.020 0.000 2.120 408 R HA -0.284 4.074 4.340 0.031 0.000 0.234 408 R C 2.401 178.718 176.300 0.028 0.000 1.123 408 R CA 2.862 58.976 56.100 0.024 0.000 0.975 408 R CB -0.373 29.936 30.300 0.014 0.000 0.866 408 R HN 0.134 8.298 8.270 0.002 0.106 0.446 409 I N 0.727 121.314 120.570 0.028 0.000 2.133 409 I HA -0.536 3.640 4.170 0.009 0.000 0.238 409 I C 1.543 177.674 176.117 0.022 0.000 1.074 409 I CA 4.100 65.413 61.300 0.021 0.000 1.342 409 I CB -0.072 37.945 38.000 0.027 0.000 1.053 409 I HN -0.175 7.919 8.210 0.026 0.132 0.404 410 E N -0.665 119.577 120.200 0.070 0.000 2.160 410 E HA -0.376 3.976 4.350 0.003 0.000 0.195 410 E C 2.380 179.025 176.600 0.075 0.000 0.991 410 E CA 2.891 59.342 56.400 0.084 0.000 0.810 410 E CB -0.733 29.096 29.700 0.215 0.000 0.742 410 E HN 0.086 8.512 8.360 0.111 0.000 0.466 411 A N -1.239 121.621 122.820 0.067 0.000 2.016 411 A HA -0.085 4.280 4.320 0.074 0.000 0.217 411 A C 1.361 178.975 177.584 0.050 0.000 1.162 411 A CA 1.892 53.966 52.037 0.062 0.000 0.662 411 A CB -0.506 18.526 19.000 0.053 0.000 0.812 411 A HN -0.139 8.031 8.150 0.064 0.019 0.450 412 R N -1.478 119.040 120.500 0.031 0.000 2.073 412 R HA -0.157 4.187 4.340 0.007 0.000 0.229 412 R C 1.946 178.239 176.300 -0.012 0.000 1.120 412 R CA 2.113 58.216 56.100 0.006 0.000 0.967 412 R CB 0.019 30.316 30.300 -0.004 0.000 0.862 412 R HN -0.240 7.817 8.270 0.031 0.231 0.436 413 L N -6.560 114.668 121.223 0.008 0.000 2.185 413 L HA 0.230 4.527 4.340 -0.071 0.000 0.198 413 L C 0.850 177.817 176.870 0.161 0.000 1.079 413 L CA 1.046 55.896 54.840 0.016 0.000 0.780 413 L CB 0.635 42.708 42.059 0.024 0.000 0.955 413 L HN -0.400 7.840 8.230 0.016 0.000 0.462 414 R N -3.322 117.287 120.500 0.181 0.000 3.722 414 R HA -0.397 4.079 4.340 0.168 -0.035 0.284 414 R C -1.008 175.552 176.300 0.433 0.000 1.165 414 R CA 1.784 58.031 56.100 0.246 0.000 0.779 414 R CB -2.339 28.091 30.300 0.217 0.000 1.179 414 R HN -0.357 7.978 8.270 0.108 0.000 0.491 415 F N -4.966 115.040 119.950 0.094 0.000 2.798 415 F HA 0.092 4.702 4.527 0.138 0.000 0.328 415 F C -0.948 175.063 175.800 0.352 0.000 1.098 415 F CA 0.130 58.219 58.000 0.150 0.000 1.172 415 F CB 1.525 40.571 39.000 0.076 0.000 1.072 415 F HN -0.019 8.482 8.300 0.391 0.034 0.555 416 W N -2.010 119.335 121.300 0.076 0.000 3.464 416 W HA -0.029 4.637 4.660 0.009 0.000 0.292 416 W C -1.503 174.973 176.519 -0.072 0.000 1.262 416 W CA -0.104 57.241 57.345 0.001 0.000 1.202 416 W CB 2.910 32.367 29.460 -0.004 0.000 1.334 416 W HN -0.768 7.607 8.180 0.325 0.000 0.561 417 G N 3.072 111.598 108.800 -0.458 0.000 3.277 417 G HA2 -0.275 3.586 3.960 -0.165 0.000 0.684 417 G HA3 -0.275 3.447 3.960 -0.396 0.000 0.684 417 G C -2.555 172.442 174.900 0.161 0.000 0.923 417 G CA -0.136 44.857 45.100 -0.179 0.000 0.779 417 G HN 0.094 7.768 8.290 -1.026 0.000 0.508 418 S N 2.768 118.590 115.700 0.204 0.000 2.570 418 S HA 0.176 4.788 4.470 0.236 0.000 0.270 418 S C -1.515 173.097 174.600 0.019 0.000 1.149 418 S CA -0.947 57.331 58.200 0.130 0.000 0.837 418 S CB 3.038 66.249 63.200 0.017 0.000 1.124 418 S HN -0.172 8.212 8.310 0.123 0.000 0.465 419 N N 0.000 118.685 118.700 -0.025 0.000 1.763 419 N HA 0.000 4.663 4.740 -0.128 0.000 0.220 419 N CA 0.000 52.999 53.050 -0.086 0.000 0.885 419 N CB 0.000 38.427 38.487 -0.100 0.000 1.341 419 N HN 0.000 8.387 8.380 0.011 0.000 0.667