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 2hm8_33_A DATA FIRST_RESID 314 DATA SEQUENCE GPLGSGGQQP VNHLVKEIDM LLKEYLLSGD ISEAEHCLKE LEVPHFHHEL DATA SEQUENCE VYEAIVMVLE STGESAFKMI LDLLKSLWKS STITIDQMKR GYERIYNEIP DATA SEQUENCE DINLDVPHSY SVLERFVEEC FQAGIISKQL RDLCPS 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 314 G HA2 0.000 nan 3.960 nan 0.000 0.244 314 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 314 G C 0.000 174.899 174.900 -0.002 0.000 0.946 314 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 315 P HA 0.031 4.450 4.420 -0.002 0.000 0.219 315 P C 0.085 177.384 177.300 -0.002 0.000 1.150 315 P CA -0.108 62.991 63.100 -0.002 0.000 0.814 315 P CB 0.549 32.248 31.700 -0.001 0.000 0.787 316 L N 1.130 122.352 121.223 -0.002 0.000 2.745 316 L HA -0.132 4.207 4.340 -0.002 0.000 0.273 316 L C 0.274 177.142 176.870 -0.004 0.000 1.156 316 L CA 0.201 55.040 54.840 -0.003 0.000 0.982 316 L CB 0.293 42.350 42.059 -0.002 0.000 1.295 316 L HN -0.510 7.719 8.230 -0.002 0.000 0.483 317 G N 3.340 112.137 108.800 -0.004 0.000 2.467 317 G HA2 0.059 4.016 3.960 -0.006 0.000 0.257 317 G HA3 0.059 4.015 3.960 -0.007 0.000 0.257 317 G C -0.837 174.059 174.900 -0.007 0.000 1.227 317 G CA -0.487 44.610 45.100 -0.006 0.000 0.835 317 G HN 0.114 8.402 8.290 -0.004 0.000 0.556 318 S N -0.271 115.424 115.700 -0.008 0.000 2.672 318 S HA 0.122 4.588 4.470 -0.007 0.000 0.276 318 S C 0.158 174.752 174.600 -0.010 0.000 1.207 318 S CA -0.796 57.400 58.200 -0.008 0.000 1.002 318 S CB 1.135 64.331 63.200 -0.007 0.000 0.998 318 S HN -0.215 8.091 8.310 -0.008 0.000 0.542 319 G N 2.483 111.277 108.800 -0.010 0.000 2.718 319 G HA2 0.037 3.988 3.960 -0.014 0.000 0.302 319 G HA3 0.037 3.990 3.960 -0.012 0.000 0.302 319 G C -1.372 173.522 174.900 -0.010 0.000 2.393 319 G CA 0.136 45.229 45.100 -0.011 0.000 0.854 319 G HN 0.381 8.666 8.290 -0.008 0.000 0.388 320 G N 0.832 109.626 108.800 -0.010 0.000 2.510 320 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.212 320 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.212 320 G C -0.161 174.734 174.900 -0.008 0.000 1.151 320 G CA 0.264 45.359 45.100 -0.008 0.000 0.817 320 G HN 0.466 8.750 8.290 -0.011 0.000 0.534 321 Q N -1.163 118.631 119.800 -0.010 0.000 2.162 321 Q HA 0.245 4.580 4.340 -0.008 0.000 0.197 321 Q C -1.429 174.564 176.000 -0.011 0.000 1.013 321 Q CA -0.806 54.990 55.803 -0.010 0.000 1.040 321 Q CB 0.994 29.725 28.738 -0.011 0.000 1.114 321 Q HN -0.338 7.925 8.270 -0.012 0.000 0.547 322 Q N -2.523 117.271 119.800 -0.010 0.000 2.456 322 Q HA 0.392 4.726 4.340 -0.010 0.000 0.283 322 Q C -2.332 173.665 176.000 -0.005 0.000 1.084 322 Q CA -2.699 53.099 55.803 -0.008 0.000 0.801 322 Q CB 0.951 29.686 28.738 -0.005 0.000 1.434 322 Q HN 0.094 8.359 8.270 -0.009 0.000 0.419 323 P HA 0.152 4.581 4.420 0.015 0.000 0.269 323 P C -1.047 176.268 177.300 0.025 0.000 1.252 323 P CA 0.237 63.353 63.100 0.027 0.000 0.780 323 P CB 0.062 31.805 31.700 0.072 0.000 0.829 324 V N 0.658 120.581 119.914 0.016 0.000 3.484 324 V HA 0.164 4.271 4.120 -0.022 0.000 0.252 324 V C 0.290 176.375 176.094 -0.014 0.000 1.282 324 V CA 0.717 63.012 62.300 -0.008 0.000 1.104 324 V CB 0.878 32.696 31.823 -0.010 0.000 0.868 324 V HN 0.140 8.342 8.190 0.019 0.000 0.457 325 N N -1.624 117.089 118.700 0.022 0.000 2.351 325 N HA 0.157 4.892 4.740 -0.007 0.000 0.254 325 N C 0.146 175.713 175.510 0.095 0.000 1.241 325 N CA -0.243 52.826 53.050 0.031 0.000 0.883 325 N CB 0.641 39.150 38.487 0.036 0.000 1.202 325 N HN -0.050 8.352 8.380 0.036 0.000 0.512 326 H N 1.361 120.416 119.070 -0.024 0.000 2.307 326 H HA -0.134 4.429 4.556 0.012 0.000 0.303 326 H C 1.899 177.238 175.328 0.019 0.000 1.073 326 H CA 2.691 58.739 56.048 -0.001 0.000 1.338 326 H CB 0.564 30.322 29.762 -0.007 0.000 1.389 326 H HN 0.025 8.323 8.280 0.140 0.066 0.503 327 L N -2.826 118.326 121.223 -0.118 0.000 2.079 327 L HA -0.291 3.915 4.340 -0.222 0.000 0.210 327 L C 1.741 178.693 176.870 0.138 0.000 1.081 327 L CA 2.952 57.715 54.840 -0.129 0.000 0.752 327 L CB -0.146 41.759 42.059 -0.257 0.000 0.896 327 L HN 0.041 8.223 8.230 -0.081 0.000 0.433 328 V N -3.527 116.456 119.914 0.116 0.000 2.407 328 V HA -0.463 4.014 4.120 0.596 0.000 0.248 328 V C 1.799 178.006 176.094 0.189 0.000 1.055 328 V CA 4.133 66.602 62.300 0.282 0.000 1.049 328 V CB -0.317 31.615 31.823 0.182 0.000 0.662 328 V HN -0.232 7.938 8.190 -0.011 0.013 0.455 329 K N -1.489 118.996 120.400 0.143 0.000 2.209 329 K HA -0.330 4.054 4.320 0.107 0.000 0.204 329 K C 2.062 178.727 176.600 0.109 0.000 1.048 329 K CA 2.945 59.308 56.287 0.126 0.000 0.940 329 K CB -0.590 32.004 32.500 0.158 0.000 0.729 329 K HN -0.589 7.627 8.250 0.137 0.116 0.451 330 E N -1.256 119.007 120.200 0.104 0.000 2.077 330 E HA -0.241 4.152 4.350 0.073 0.000 0.193 330 E C 2.086 178.726 176.600 0.066 0.000 0.989 330 E CA 2.585 59.032 56.400 0.078 0.000 0.800 330 E CB -0.454 29.283 29.700 0.061 0.000 0.746 330 E HN -0.602 7.678 8.360 0.108 0.144 0.452 331 I N -0.112 120.502 120.570 0.074 0.000 2.193 331 I HA -0.491 3.668 4.170 -0.019 0.000 0.240 331 I C 1.734 177.861 176.117 0.016 0.000 1.084 331 I CA 3.910 65.215 61.300 0.009 0.000 1.365 331 I CB -0.179 37.790 38.000 -0.052 0.000 1.064 331 I HN -0.845 7.357 8.210 0.131 0.086 0.410 332 D N -0.243 120.182 120.400 0.042 0.000 2.133 332 D HA -0.342 4.309 4.640 0.018 0.000 0.195 332 D C 2.328 178.649 176.300 0.034 0.000 0.997 332 D CA 3.929 57.950 54.000 0.035 0.000 0.840 332 D CB -0.079 40.751 40.800 0.049 0.000 0.947 332 D HN -0.442 7.969 8.370 0.068 0.000 0.452 333 M N -0.821 118.807 119.600 0.046 0.000 2.236 333 M HA -0.141 4.363 4.480 0.041 0.000 0.266 333 M C 1.647 177.974 176.300 0.046 0.000 1.070 333 M CA 2.443 57.770 55.300 0.046 0.000 1.137 333 M CB 0.023 32.656 32.600 0.055 0.000 1.378 333 M HN -0.390 7.926 8.290 0.056 0.008 0.426 334 L N 0.584 121.832 121.223 0.041 0.000 1.970 334 L HA -0.337 4.032 4.340 0.049 0.000 0.212 334 L C 1.284 178.190 176.870 0.061 0.000 1.071 334 L CA 3.326 58.190 54.840 0.040 0.000 0.751 334 L CB -0.718 41.347 42.059 0.009 0.000 0.889 334 L HN -0.031 8.031 8.230 0.039 0.191 0.432 335 L N -2.293 118.956 121.223 0.043 0.000 1.989 335 L HA -0.532 3.878 4.340 0.116 0.000 0.211 335 L C 2.198 179.114 176.870 0.078 0.000 1.071 335 L CA 3.593 58.474 54.840 0.069 0.000 0.749 335 L CB -0.815 41.254 42.059 0.016 0.000 0.890 335 L HN 0.179 8.420 8.230 0.019 0.000 0.431 336 K N -2.282 118.144 120.400 0.043 0.000 2.103 336 K HA -0.357 3.971 4.320 0.013 0.000 0.207 336 K C 2.829 179.450 176.600 0.036 0.000 1.048 336 K CA 2.505 58.809 56.287 0.027 0.000 0.930 336 K CB -0.808 31.704 32.500 0.021 0.000 0.716 336 K HN -0.622 7.648 8.250 0.034 0.000 0.444 337 E N -0.228 120.008 120.200 0.060 0.000 2.051 337 E HA -0.309 4.067 4.350 0.042 0.000 0.192 337 E C 2.044 178.703 176.600 0.099 0.000 0.991 337 E CA 3.071 59.511 56.400 0.067 0.000 0.799 337 E CB -0.215 29.528 29.700 0.072 0.000 0.748 337 E HN -0.069 8.129 8.360 0.063 0.200 0.449 338 Y N 0.972 121.271 120.300 -0.002 0.000 2.145 338 Y HA -0.319 4.232 4.550 0.002 0.000 0.286 338 Y C 2.072 177.973 175.900 0.001 0.000 1.145 338 Y CA 2.397 60.496 58.100 -0.001 0.000 1.148 338 Y CB 0.103 38.561 38.460 -0.004 0.000 0.981 338 Y HN -0.173 8.241 8.280 0.223 0.000 0.507 339 L N -3.437 117.703 121.223 -0.139 0.000 2.261 339 L HA -0.270 3.836 4.340 -0.389 0.000 0.216 339 L C 1.761 178.532 176.870 -0.165 0.000 1.114 339 L CA 2.745 57.454 54.840 -0.218 0.000 0.777 339 L CB -0.957 41.052 42.059 -0.083 0.000 0.910 339 L HN 0.294 8.550 8.230 0.042 0.000 0.440 340 L N -2.923 118.242 121.223 -0.097 0.000 2.130 340 L HA -0.177 4.126 4.340 -0.062 0.000 0.200 340 L C 1.588 178.417 176.870 -0.069 0.000 1.075 340 L CA 1.986 56.789 54.840 -0.062 0.000 0.768 340 L CB 0.395 42.440 42.059 -0.023 0.000 0.933 340 L HN -0.867 7.157 8.230 -0.059 0.170 0.451 341 S N -2.276 113.391 115.700 -0.054 0.000 2.325 341 S HA -0.079 4.377 4.470 -0.023 0.000 0.213 341 S C 0.808 175.362 174.600 -0.077 0.000 1.031 341 S CA 2.567 60.748 58.200 -0.031 0.000 0.984 341 S CB 1.196 64.412 63.200 0.027 0.000 0.939 341 S HN 0.056 8.347 8.310 -0.032 0.000 0.438 342 G N -0.092 108.622 108.800 -0.144 0.000 2.181 342 G HA2 -0.236 3.385 3.960 -0.652 0.000 0.152 342 G HA3 -0.236 3.626 3.960 -0.163 0.000 0.152 342 G C -1.935 173.011 174.900 0.076 0.000 1.026 342 G CA -0.342 44.619 45.100 -0.231 0.000 0.699 342 G HN -0.390 7.838 8.290 -0.103 0.000 0.497 343 D N -1.269 119.318 120.400 0.311 0.000 2.542 343 D HA 0.257 5.049 4.640 0.253 0.000 0.252 343 D C 0.045 176.533 176.300 0.313 0.000 1.222 343 D CA -1.437 52.742 54.000 0.298 0.000 0.895 343 D CB 1.308 42.193 40.800 0.142 0.000 1.207 343 D HN -0.498 8.084 8.370 0.353 0.000 0.558 344 I N 5.234 125.914 120.570 0.183 0.000 2.423 344 I HA -0.494 3.323 4.170 -0.587 0.000 0.254 344 I C 1.104 177.172 176.117 -0.081 0.000 1.151 344 I CA 2.599 63.798 61.300 -0.168 0.000 1.421 344 I CB 0.014 37.935 38.000 -0.131 0.000 1.079 344 I HN 0.493 8.853 8.210 0.250 0.000 0.431 345 S N -0.309 115.398 115.700 0.013 0.000 2.370 345 S HA -0.431 4.052 4.470 0.022 0.000 0.226 345 S C 1.888 176.517 174.600 0.050 0.000 1.033 345 S CA 3.935 62.153 58.200 0.031 0.000 1.011 345 S CB -0.232 62.994 63.200 0.043 0.000 0.852 345 S HN -0.477 8.047 8.310 0.049 -0.184 0.457 346 E N 0.943 121.171 120.200 0.046 0.000 2.107 346 E HA -0.273 4.091 4.350 0.023 0.000 0.191 346 E C 1.933 178.564 176.600 0.051 0.000 0.982 346 E CA 2.475 58.902 56.400 0.045 0.000 0.809 346 E CB -0.062 29.668 29.700 0.050 0.000 0.756 346 E HN -0.643 7.754 8.360 0.061 0.000 0.459 347 A N -0.148 122.663 122.820 -0.015 0.000 1.855 347 A HA -0.296 4.009 4.320 -0.025 0.000 0.215 347 A C 1.678 179.220 177.584 -0.070 0.000 1.191 347 A CA 3.317 55.301 52.037 -0.088 0.000 0.613 347 A CB -0.585 18.208 19.000 -0.344 0.000 0.829 347 A HN -0.649 7.395 8.150 -0.033 0.086 0.442 348 E N -2.197 117.952 120.200 -0.084 0.000 2.171 348 E HA -0.477 3.809 4.350 -0.106 0.000 0.197 348 E C 2.036 178.625 176.600 -0.018 0.000 0.997 348 E CA 2.807 59.166 56.400 -0.068 0.000 0.810 348 E CB -0.624 29.039 29.700 -0.063 0.000 0.738 348 E HN 0.261 8.554 8.360 -0.111 0.000 0.467 349 H N 0.599 119.642 119.070 -0.046 0.000 2.353 349 H HA -0.241 4.303 4.556 -0.020 0.000 0.300 349 H C 2.131 177.449 175.328 -0.016 0.000 1.090 349 H CA 3.651 59.685 56.048 -0.023 0.000 1.327 349 H CB 0.246 30.002 29.762 -0.010 0.000 1.383 349 H HN -0.585 7.665 8.280 0.137 0.113 0.508 350 C N -1.389 117.984 119.300 0.122 0.000 2.432 350 C HA -0.345 4.185 4.460 0.116 0.000 0.277 350 C C 1.244 176.250 174.990 0.028 0.000 1.249 350 C CA 4.509 63.573 59.018 0.077 0.000 1.725 350 C CB -0.555 27.216 27.740 0.052 0.000 2.028 350 C HN -0.365 7.843 8.230 0.118 0.092 0.477 351 L N -1.793 119.421 121.223 -0.015 0.000 2.201 351 L HA -0.277 4.090 4.340 0.044 0.000 0.212 351 L C 1.359 178.229 176.870 -0.000 0.000 1.105 351 L CA 2.789 57.616 54.840 -0.021 0.000 0.775 351 L CB 0.057 42.026 42.059 -0.149 0.000 0.913 351 L HN -0.760 7.451 8.230 -0.032 0.000 0.440 352 K N -2.719 117.646 120.400 -0.059 0.000 2.211 352 K HA -0.238 4.046 4.320 -0.062 0.000 0.203 352 K C 1.095 177.646 176.600 -0.081 0.000 1.050 352 K CA 2.079 58.309 56.287 -0.095 0.000 0.945 352 K CB -0.197 32.184 32.500 -0.199 0.000 0.732 352 K HN -0.326 7.753 8.250 -0.071 0.128 0.451 353 E N -1.283 118.884 120.200 -0.056 0.000 2.016 353 E HA -0.171 4.151 4.350 -0.047 0.000 0.190 353 E C 0.813 177.414 176.600 0.001 0.000 0.985 353 E CA 1.540 57.926 56.400 -0.024 0.000 0.802 353 E CB 0.551 30.262 29.700 0.019 0.000 0.762 353 E HN -0.598 7.591 8.360 -0.043 0.145 0.448 354 L N -2.183 119.057 121.223 0.028 0.000 2.453 354 L HA 0.140 4.486 4.340 0.010 0.000 0.261 354 L C -0.920 175.962 176.870 0.020 0.000 1.179 354 L CA -0.059 54.799 54.840 0.029 0.000 0.813 354 L CB 0.768 42.862 42.059 0.059 0.000 1.110 354 L HN -0.770 7.485 8.230 0.041 0.000 0.466 355 E N -0.235 119.949 120.200 -0.026 0.000 3.651 355 E HA 0.217 4.534 4.350 -0.056 0.000 0.220 355 E C -1.416 175.101 176.600 -0.139 0.000 1.222 355 E CA -1.079 55.280 56.400 -0.068 0.000 1.114 355 E CB -0.115 29.557 29.700 -0.047 0.000 1.278 355 E HN -0.007 8.338 8.360 -0.025 0.000 0.412 356 V N 1.658 121.410 119.914 -0.271 0.000 2.315 356 V HA 0.427 4.442 4.120 -0.174 0.000 0.265 356 V C -1.501 174.271 176.094 -0.537 0.000 1.019 356 V CA -3.928 58.212 62.300 -0.266 0.000 0.824 356 V CB 2.151 33.938 31.823 -0.059 0.000 1.072 356 V HN -0.169 7.809 8.190 -0.354 0.000 0.448 357 P HA 0.129 4.341 4.420 -0.347 0.000 0.234 357 P C -0.785 176.396 177.300 -0.198 0.000 1.167 357 P CA 1.272 64.150 63.100 -0.370 0.000 0.763 357 P CB 0.204 31.716 31.700 -0.314 0.000 0.835 358 H N -4.606 114.470 119.070 0.010 0.000 2.553 358 H HA -0.036 4.572 4.556 0.087 0.000 0.265 358 H C -0.478 175.030 175.328 0.300 0.000 0.964 358 H CA 0.658 56.767 56.048 0.102 0.000 1.156 358 H CB -0.082 29.713 29.762 0.055 0.000 1.411 358 H HN -0.241 7.845 8.280 -0.198 0.076 0.558 359 F N -1.850 118.195 119.950 0.158 0.000 2.752 359 F HA 0.218 4.976 4.527 0.385 0.000 0.310 359 F C 0.107 175.957 175.800 0.083 0.000 1.097 359 F CA -1.239 56.866 58.000 0.175 0.000 1.238 359 F CB 1.854 40.879 39.000 0.041 0.000 1.061 359 F HN -0.573 7.660 8.300 0.176 0.172 0.591 360 H N 1.353 120.366 119.070 -0.094 0.000 2.489 360 H HA -0.514 3.801 4.556 -0.401 0.000 0.295 360 H C 0.807 175.997 175.328 -0.231 0.000 1.082 360 H CA 2.953 58.860 56.048 -0.236 0.000 1.295 360 H CB 0.340 30.047 29.762 -0.091 0.000 1.380 360 H HN -0.634 7.656 8.280 0.017 0.000 0.548 361 H N -2.347 116.730 119.070 0.011 0.000 2.426 361 H HA -0.324 4.248 4.556 0.027 0.000 0.298 361 H C 1.598 176.900 175.328 -0.044 0.000 1.107 361 H CA 2.181 58.233 56.048 0.006 0.000 1.298 361 H CB -1.001 28.785 29.762 0.041 0.000 1.377 361 H HN 0.258 8.662 8.280 0.286 0.048 0.519 362 E N -0.745 118.907 120.200 -0.914 0.000 2.158 362 E HA -0.246 3.879 4.350 -0.375 0.000 0.191 362 E C 1.913 178.325 176.600 -0.314 0.000 0.982 362 E CA 1.675 57.709 56.400 -0.610 0.000 0.823 362 E CB 0.350 29.622 29.700 -0.715 0.000 0.766 362 E HN -0.321 7.189 8.360 -1.193 0.134 0.468 363 L N 0.302 121.302 121.223 -0.370 0.000 1.989 363 L HA -0.306 3.891 4.340 -0.239 0.000 0.211 363 L C 2.135 178.904 176.870 -0.167 0.000 1.071 363 L CA 3.286 57.975 54.840 -0.251 0.000 0.749 363 L CB -0.771 41.128 42.059 -0.266 0.000 0.890 363 L HN -0.293 7.514 8.230 -0.476 0.138 0.431 364 V N -1.590 118.245 119.914 -0.132 0.000 2.233 364 V HA -0.538 3.509 4.120 -0.122 0.000 0.247 364 V C 1.743 177.746 176.094 -0.151 0.000 1.050 364 V CA 3.919 66.147 62.300 -0.119 0.000 1.010 364 V CB -1.176 30.601 31.823 -0.077 0.000 0.637 364 V HN -0.631 7.483 8.190 -0.127 0.000 0.444 365 Y N 0.942 121.113 120.300 -0.215 0.000 2.030 365 Y HA -0.523 3.868 4.550 -0.264 0.000 0.274 365 Y C 1.831 177.614 175.900 -0.195 0.000 1.153 365 Y CA 3.544 61.517 58.100 -0.211 0.000 1.115 365 Y CB -0.210 38.164 38.460 -0.144 0.000 0.969 365 Y HN -0.809 7.495 8.280 0.039 0.000 0.488 366 E N -2.222 117.859 120.200 -0.199 0.000 2.097 366 E HA -0.547 3.563 4.350 -0.400 0.000 0.196 366 E C 2.513 178.939 176.600 -0.290 0.000 1.000 366 E CA 3.456 59.697 56.400 -0.265 0.000 0.804 366 E CB -0.524 29.119 29.700 -0.095 0.000 0.740 366 E HN 0.106 8.492 8.360 0.043 0.000 0.454 367 A N -0.630 122.047 122.820 -0.238 0.000 1.902 367 A HA -0.229 3.993 4.320 -0.163 0.000 0.217 367 A C 2.301 179.684 177.584 -0.335 0.000 1.181 367 A CA 3.028 54.937 52.037 -0.213 0.000 0.623 367 A CB -0.674 18.240 19.000 -0.144 0.000 0.818 367 A HN -0.056 7.885 8.150 -0.204 0.087 0.443 368 I N -1.261 119.046 120.570 -0.439 0.000 2.163 368 I HA -0.511 3.129 4.170 -0.883 0.000 0.240 368 I C 1.778 177.561 176.117 -0.555 0.000 1.081 368 I CA 4.493 65.416 61.300 -0.628 0.000 1.353 368 I CB 0.227 37.870 38.000 -0.596 0.000 1.054 368 I HN 0.099 7.894 8.210 -0.390 0.181 0.407 369 V N -2.078 117.504 119.914 -0.553 0.000 2.490 369 V HA -0.497 3.403 4.120 -0.367 0.000 0.250 369 V C 1.423 177.332 176.094 -0.309 0.000 1.061 369 V CA 3.914 65.939 62.300 -0.458 0.000 1.064 369 V CB -0.392 31.043 31.823 -0.647 0.000 0.670 369 V HN 0.312 8.099 8.190 -0.672 0.000 0.461 370 M N -0.556 118.867 119.600 -0.295 0.000 2.082 370 M HA -0.495 3.894 4.480 -0.152 0.000 0.258 370 M C 2.253 178.460 176.300 -0.156 0.000 1.071 370 M CA 4.056 59.243 55.300 -0.188 0.000 1.103 370 M CB -0.376 32.130 32.600 -0.157 0.000 1.307 370 M HN -0.405 7.571 8.290 -0.348 0.105 0.409 371 V N -1.700 118.090 119.914 -0.207 0.000 2.488 371 V HA -0.244 3.838 4.120 -0.063 0.000 0.246 371 V C 1.695 177.729 176.094 -0.101 0.000 1.046 371 V CA 2.170 64.387 62.300 -0.138 0.000 1.053 371 V CB -0.282 31.426 31.823 -0.192 0.000 0.679 371 V HN -0.776 7.238 8.190 -0.293 0.000 0.458 372 L N -2.073 119.040 121.223 -0.184 0.000 2.129 372 L HA -0.337 3.982 4.340 -0.034 0.000 0.212 372 L C 1.563 178.417 176.870 -0.027 0.000 1.087 372 L CA 2.648 57.431 54.840 -0.095 0.000 0.757 372 L CB -0.026 41.949 42.059 -0.141 0.000 0.896 372 L HN -0.166 7.885 8.230 -0.299 0.000 0.434 373 E N -3.986 116.183 120.200 -0.052 0.000 2.340 373 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 373 E C 0.781 177.380 176.600 -0.003 0.000 0.996 373 E CA 0.663 57.050 56.400 -0.022 0.000 0.869 373 E CB 0.572 30.248 29.700 -0.039 0.000 0.835 373 E HN -0.434 7.843 8.360 -0.095 0.025 0.493 374 S N -0.391 115.304 115.700 -0.008 0.000 2.650 374 S HA -0.090 4.381 4.470 0.003 0.000 0.251 374 S C 0.191 174.809 174.600 0.031 0.000 1.325 374 S CA 1.402 59.608 58.200 0.009 0.000 0.967 374 S CB 0.551 63.758 63.200 0.011 0.000 1.000 374 S HN -0.613 7.554 8.310 -0.029 0.126 0.584 375 T N -3.611 110.963 114.554 0.032 0.000 3.105 375 T HA 0.111 4.488 4.350 0.044 0.000 0.257 375 T C 1.109 175.827 174.700 0.030 0.000 0.949 375 T CA -0.059 62.062 62.100 0.034 0.000 0.959 375 T CB 0.618 69.500 68.868 0.023 0.000 1.205 375 T HN -0.054 8.202 8.240 0.026 0.000 0.496 376 G N 2.808 111.625 108.800 0.029 0.000 2.588 376 G HA2 -0.038 3.928 3.960 0.010 0.000 0.278 376 G HA3 -0.038 3.934 3.960 0.020 0.000 0.278 376 G C -0.240 174.690 174.900 0.050 0.000 1.307 376 G CA -0.491 44.624 45.100 0.025 0.000 1.016 376 G HN -0.374 7.932 8.290 0.026 0.000 0.503 377 E N -3.176 117.050 120.200 0.043 0.000 2.473 377 E HA 0.080 4.515 4.350 0.143 0.000 0.204 377 E C 1.436 178.118 176.600 0.137 0.000 0.994 377 E CA 0.699 57.148 56.400 0.082 0.000 0.945 377 E CB 0.597 30.288 29.700 -0.015 0.000 0.990 377 E HN 0.226 8.599 8.360 0.022 0.000 0.493 378 S N 2.339 118.084 115.700 0.074 0.000 2.365 378 S HA -0.272 4.226 4.470 0.047 0.000 0.225 378 S C 2.051 176.688 174.600 0.063 0.000 1.039 378 S CA 2.859 61.088 58.200 0.048 0.000 1.033 378 S CB -0.457 62.745 63.200 0.004 0.000 0.887 378 S HN 0.373 8.712 8.310 0.048 0.000 0.447 379 A N -0.776 122.088 122.820 0.074 0.000 1.970 379 A HA -0.030 4.299 4.320 0.015 0.000 0.216 379 A C 1.766 179.438 177.584 0.148 0.000 1.170 379 A CA 2.402 54.477 52.037 0.063 0.000 0.645 379 A CB -0.847 18.166 19.000 0.022 0.000 0.816 379 A HN -0.062 8.129 8.150 0.073 0.003 0.447 380 F N -0.095 119.898 119.950 0.072 0.000 2.065 380 F HA -0.493 4.133 4.527 0.165 0.000 0.298 380 F C 1.185 177.143 175.800 0.263 0.000 1.112 380 F CA 3.664 61.769 58.000 0.175 0.000 1.212 380 F CB 0.196 39.289 39.000 0.155 0.000 0.975 380 F HN -0.237 8.165 8.300 0.314 0.087 0.476 381 K N -2.540 118.146 120.400 0.476 0.000 2.148 381 K HA -0.338 4.195 4.320 0.355 0.000 0.204 381 K C 2.499 179.230 176.600 0.218 0.000 1.050 381 K CA 2.863 59.344 56.287 0.323 0.000 0.942 381 K CB -0.544 32.099 32.500 0.237 0.000 0.724 381 K HN 0.038 8.554 8.250 0.443 0.000 0.446 382 M N 1.119 120.840 119.600 0.203 0.000 2.077 382 M HA -0.350 4.323 4.480 0.322 0.000 0.261 382 M C 2.447 178.966 176.300 0.365 0.000 1.070 382 M CA 3.822 59.285 55.300 0.271 0.000 1.125 382 M CB 0.476 33.108 32.600 0.054 0.000 1.339 382 M HN -0.742 7.543 8.290 0.184 0.115 0.409 383 I N -1.097 119.620 120.570 0.246 0.000 2.142 383 I HA -0.428 3.850 4.170 0.180 0.000 0.240 383 I C 1.893 178.156 176.117 0.243 0.000 1.078 383 I CA 2.678 64.100 61.300 0.203 0.000 1.343 383 I CB -1.476 36.559 38.000 0.057 0.000 1.046 383 I HN 0.507 8.721 8.210 0.188 0.109 0.405 384 L N 0.672 122.054 121.223 0.266 0.000 1.990 384 L HA -0.456 3.701 4.340 -0.305 0.000 0.213 384 L C 2.105 178.933 176.870 -0.071 0.000 1.072 384 L CA 3.847 58.595 54.840 -0.152 0.000 0.755 384 L CB -0.193 41.569 42.059 -0.496 0.000 0.889 384 L HN -0.054 8.382 8.230 0.345 0.000 0.432 385 D N -1.679 118.736 120.400 0.026 0.000 2.219 385 D HA -0.222 4.416 4.640 -0.003 0.000 0.205 385 D C 2.626 178.935 176.300 0.014 0.000 0.970 385 D CA 2.825 56.845 54.000 0.033 0.000 0.851 385 D CB 0.080 40.934 40.800 0.091 0.000 0.943 385 D HN -0.343 7.968 8.370 0.083 0.109 0.488 386 L N 0.505 121.738 121.223 0.018 0.000 2.007 386 L HA -0.204 4.028 4.340 -0.181 0.000 0.205 386 L C 1.280 178.107 176.870 -0.071 0.000 1.073 386 L CA 3.264 58.043 54.840 -0.101 0.000 0.744 386 L CB -0.050 41.920 42.059 -0.148 0.000 0.898 386 L HN -0.409 7.728 8.230 0.086 0.145 0.435 387 L N -4.264 116.946 121.223 -0.022 0.000 2.046 387 L HA -0.373 3.958 4.340 -0.015 0.000 0.208 387 L C 1.942 178.830 176.870 0.031 0.000 1.077 387 L CA 3.751 58.592 54.840 0.001 0.000 0.747 387 L CB -1.252 40.822 42.059 0.026 0.000 0.896 387 L HN 0.185 8.422 8.230 0.012 0.000 0.432 388 K N -1.391 119.003 120.400 -0.010 0.000 2.160 388 K HA -0.458 3.852 4.320 -0.016 0.000 0.206 388 K C 2.591 179.230 176.600 0.065 0.000 1.047 388 K CA 3.469 59.755 56.287 -0.002 0.000 0.930 388 K CB -0.581 31.887 32.500 -0.053 0.000 0.720 388 K HN 0.017 8.246 8.250 -0.035 0.000 0.450 389 S N -0.718 114.999 115.700 0.028 0.000 2.335 389 S HA -0.284 4.206 4.470 0.034 0.000 0.217 389 S C 1.580 176.201 174.600 0.035 0.000 1.032 389 S CA 3.210 61.422 58.200 0.021 0.000 0.985 389 S CB -0.212 62.973 63.200 -0.025 0.000 0.896 389 S HN -0.804 7.376 8.310 -0.001 0.130 0.445 390 L N 1.933 123.163 121.223 0.012 0.000 2.043 390 L HA -0.295 4.020 4.340 -0.042 0.000 0.212 390 L C 2.013 178.914 176.870 0.052 0.000 1.075 390 L CA 3.381 58.218 54.840 -0.005 0.000 0.752 390 L CB -0.639 41.391 42.059 -0.048 0.000 0.891 390 L HN -0.637 7.586 8.230 -0.013 0.000 0.432 391 W N -2.257 119.008 121.300 -0.058 0.000 2.342 391 W HA -0.262 4.578 4.660 -0.034 -0.199 0.297 391 W C 1.937 178.434 176.519 -0.037 0.000 1.213 391 W CA 3.612 60.934 57.345 -0.039 0.000 1.251 391 W CB 0.107 29.548 29.460 -0.031 0.000 1.136 391 W HN -0.057 8.276 8.180 0.267 0.007 0.526 392 K N -2.929 117.582 120.400 0.187 0.000 2.365 392 K HA -0.163 4.208 4.320 0.086 0.000 0.197 392 K C 1.448 178.040 176.600 -0.013 0.000 1.042 392 K CA 1.976 58.316 56.287 0.087 0.000 0.987 392 K CB 0.011 32.573 32.500 0.104 0.000 0.779 392 K HN -0.607 7.644 8.250 0.208 0.124 0.484 393 S N -2.702 112.983 115.700 -0.026 0.000 2.634 393 S HA 0.118 4.561 4.470 -0.044 0.000 0.221 393 S C -0.765 173.783 174.600 -0.086 0.000 0.952 393 S CA -0.301 57.869 58.200 -0.051 0.000 0.930 393 S CB -0.401 62.773 63.200 -0.044 0.000 0.780 393 S HN -0.449 7.696 8.310 -0.001 0.165 0.498 394 S N -1.187 114.430 115.700 -0.139 0.000 3.635 394 S HA -0.283 4.025 4.470 -0.270 0.000 0.328 394 S C 0.301 174.816 174.600 -0.142 0.000 1.135 394 S CA 1.267 59.360 58.200 -0.179 0.000 0.942 394 S CB -0.811 62.308 63.200 -0.135 0.000 0.930 394 S HN -0.421 7.699 8.310 -0.153 0.098 0.512 395 T N -1.227 113.253 114.554 -0.123 0.000 2.980 395 T HA 0.067 4.388 4.350 -0.049 0.000 0.239 395 T C -0.068 174.595 174.700 -0.061 0.000 1.011 395 T CA 2.150 64.204 62.100 -0.077 0.000 1.171 395 T CB 0.971 69.785 68.868 -0.090 0.000 0.873 395 T HN 0.361 8.502 8.240 -0.126 0.024 0.431 396 I N 3.680 124.208 120.570 -0.070 0.000 2.331 396 I HA 0.102 4.293 4.170 0.035 0.000 0.292 396 I C -0.553 175.493 176.117 -0.119 0.000 0.998 396 I CA -0.799 60.506 61.300 0.009 0.000 1.267 396 I CB 0.958 39.051 38.000 0.156 0.000 1.386 396 I HN -0.781 7.269 8.210 -0.071 0.117 0.476 397 T N 4.387 118.915 114.554 -0.042 0.000 2.849 397 T HA 0.139 4.282 4.350 -0.345 0.000 0.284 397 T C 0.851 175.681 174.700 0.217 0.000 1.004 397 T CA -1.429 60.619 62.100 -0.086 0.000 1.021 397 T CB 1.423 70.271 68.868 -0.034 0.000 1.013 397 T HN 0.161 8.418 8.240 0.028 0.000 0.527 398 I N 0.957 121.695 120.570 0.280 0.000 2.493 398 I HA -0.280 4.370 4.170 0.800 0.000 0.254 398 I C 0.637 176.919 176.117 0.276 0.000 1.160 398 I CA 2.052 63.646 61.300 0.490 0.000 1.445 398 I CB -0.090 38.173 38.000 0.439 0.000 1.086 398 I HN 0.475 8.728 8.210 0.072 0.000 0.433 399 D N -1.305 119.202 120.400 0.179 0.000 2.097 399 D HA -0.255 4.463 4.640 0.130 0.000 0.197 399 D C 2.588 178.974 176.300 0.144 0.000 0.984 399 D CA 3.713 57.794 54.000 0.135 0.000 0.826 399 D CB -0.665 40.190 40.800 0.092 0.000 0.973 399 D HN 0.073 8.504 8.370 0.144 0.025 0.460 400 Q N -0.722 119.169 119.800 0.151 0.000 2.181 400 Q HA -0.339 4.085 4.340 0.140 0.000 0.205 400 Q C 2.418 178.523 176.000 0.174 0.000 0.980 400 Q CA 2.796 58.693 55.803 0.157 0.000 0.862 400 Q CB 0.001 28.834 28.738 0.159 0.000 0.905 400 Q HN -0.675 7.681 8.270 0.143 0.000 0.429 401 M N 0.631 120.364 119.600 0.220 0.000 2.099 401 M HA -0.386 4.214 4.480 0.200 0.000 0.262 401 M C 1.389 177.845 176.300 0.259 0.000 1.067 401 M CA 2.780 58.228 55.300 0.246 0.000 1.124 401 M CB -0.406 32.366 32.600 0.286 0.000 1.353 401 M HN -0.477 7.848 8.290 0.253 0.117 0.410 402 K N -1.702 118.826 120.400 0.213 0.000 2.074 402 K HA -0.431 4.014 4.320 0.209 0.000 0.209 402 K C 2.706 179.397 176.600 0.152 0.000 1.048 402 K CA 3.932 60.330 56.287 0.184 0.000 0.926 402 K CB -0.407 32.178 32.500 0.141 0.000 0.713 402 K HN -0.550 7.822 8.250 0.202 0.000 0.444 403 R N -1.871 118.701 120.500 0.120 0.000 2.073 403 R HA -0.221 4.155 4.340 0.059 0.000 0.229 403 R C 2.545 178.883 176.300 0.063 0.000 1.120 403 R CA 3.308 59.454 56.100 0.076 0.000 0.967 403 R CB -0.235 30.101 30.300 0.059 0.000 0.862 403 R HN -0.525 7.813 8.270 0.130 0.010 0.436 404 G N -0.938 107.913 108.800 0.084 0.000 2.440 404 G HA2 -0.261 3.745 3.960 0.076 0.000 0.218 404 G HA3 -0.261 3.701 3.960 0.002 0.000 0.218 404 G C 1.631 176.502 174.900 -0.047 0.000 1.154 404 G CA 1.995 47.116 45.100 0.036 0.000 0.767 404 G HN -0.094 8.196 8.290 0.114 0.068 0.552 405 Y N 0.600 120.871 120.300 -0.049 0.000 2.243 405 Y HA -0.245 4.187 4.550 -0.197 0.000 0.293 405 Y C 2.201 177.734 175.900 -0.612 0.000 1.124 405 Y CA 3.457 61.420 58.100 -0.228 0.000 1.159 405 Y CB 0.074 38.475 38.460 -0.099 0.000 1.008 405 Y HN -0.002 8.377 8.280 0.166 0.000 0.527 406 E N -1.490 118.606 120.200 -0.173 0.000 2.118 406 E HA -0.469 3.748 4.350 -0.221 0.000 0.195 406 E C 2.438 178.930 176.600 -0.180 0.000 0.992 406 E CA 3.549 59.849 56.400 -0.168 0.000 0.804 406 E CB -0.314 29.423 29.700 0.062 0.000 0.741 406 E HN -0.227 8.153 8.360 0.033 0.000 0.458 407 R N -2.452 117.978 120.500 -0.117 0.000 2.120 407 R HA -0.209 4.094 4.340 -0.062 0.000 0.234 407 R C 3.046 179.344 176.300 -0.004 0.000 1.123 407 R CA 2.222 58.271 56.100 -0.085 0.000 0.975 407 R CB -0.611 29.568 30.300 -0.202 0.000 0.866 407 R HN -0.271 7.935 8.270 -0.086 0.013 0.446 408 I N 0.028 120.565 120.570 -0.055 0.000 2.226 408 I HA -0.373 3.926 4.170 0.216 0.000 0.245 408 I C 1.929 178.098 176.117 0.087 0.000 1.100 408 I CA 2.967 64.277 61.300 0.018 0.000 1.374 408 I CB -0.987 36.948 38.000 -0.109 0.000 1.057 408 I HN -0.327 7.641 8.210 -0.174 0.137 0.413 409 Y N -5.189 115.198 120.300 0.146 0.000 2.574 409 Y HA -0.226 4.396 4.550 0.120 0.000 0.294 409 Y C 0.583 176.547 175.900 0.107 0.000 1.142 409 Y CA 0.344 58.514 58.100 0.117 0.000 1.314 409 Y CB -1.131 37.385 38.460 0.094 0.000 0.991 409 Y HN -0.710 7.209 8.280 -0.602 0.000 0.555 410 N N -2.718 116.097 118.700 0.192 0.000 2.238 410 N HA 0.093 4.917 4.740 0.141 0.000 0.235 410 N C -0.738 174.834 175.510 0.103 0.000 1.209 410 N CA 0.155 53.284 53.050 0.131 0.000 0.879 410 N CB 1.512 40.054 38.487 0.092 0.000 1.136 410 N HN -0.547 7.711 8.380 0.131 0.200 0.517 411 E N -1.677 118.607 120.200 0.139 0.000 2.921 411 E HA 0.073 4.493 4.350 0.117 0.000 0.203 411 E C -1.257 175.440 176.600 0.162 0.000 0.975 411 E CA -0.244 56.250 56.400 0.158 0.000 1.225 411 E CB 1.357 31.207 29.700 0.249 0.000 1.048 411 E HN -0.355 7.919 8.360 0.165 0.184 0.477 412 I N 0.347 121.008 120.570 0.150 0.000 2.934 412 I HA 0.431 4.668 4.170 0.112 0.000 0.312 412 I C -1.708 174.475 176.117 0.109 0.000 1.342 412 I CA -3.924 57.458 61.300 0.138 0.000 0.946 412 I CB 1.050 39.166 38.000 0.193 0.000 2.034 412 I HN -0.368 7.937 8.210 0.159 0.000 0.604 413 P HA -0.049 4.402 4.420 0.052 0.000 0.213 413 P C 0.523 177.839 177.300 0.027 0.000 1.170 413 P CA 2.051 65.182 63.100 0.051 0.000 0.889 413 P CB 0.466 32.193 31.700 0.046 0.000 0.782 414 D N -3.290 117.125 120.400 0.025 0.000 2.422 414 D HA 0.118 4.753 4.640 -0.008 0.000 0.218 414 D C 1.286 177.589 176.300 0.006 0.000 1.047 414 D CA 0.486 54.490 54.000 0.006 0.000 0.885 414 D CB 0.362 41.166 40.800 0.007 0.000 1.035 414 D HN 0.211 8.602 8.370 0.035 0.000 0.502 415 I N -3.054 117.531 120.570 0.026 0.000 2.300 415 I HA -0.366 3.814 4.170 0.017 0.000 0.252 415 I C 0.213 176.350 176.117 0.033 0.000 1.119 415 I CA 2.251 63.569 61.300 0.029 0.000 1.384 415 I CB 0.045 38.069 38.000 0.039 0.000 1.062 415 I HN -0.101 8.131 8.210 0.036 0.000 0.426 416 N N -2.589 116.129 118.700 0.030 0.000 2.436 416 N HA -0.149 4.615 4.740 0.039 0.000 0.178 416 N C -0.084 175.348 175.510 -0.130 0.000 1.026 416 N CA 1.234 54.278 53.050 -0.009 0.000 0.880 416 N CB 0.827 39.320 38.487 0.011 0.000 1.061 416 N HN -0.411 7.958 8.380 0.035 0.031 0.434 417 L N 0.787 121.947 121.223 -0.105 0.000 2.395 417 L HA 0.006 4.236 4.340 -0.182 0.000 0.268 417 L C -1.640 175.177 176.870 -0.088 0.000 1.223 417 L CA 0.298 55.064 54.840 -0.122 0.000 1.093 417 L CB -0.651 41.355 42.059 -0.087 0.000 1.349 417 L HN -0.368 7.758 8.230 -0.061 0.067 0.427 418 D N 3.438 123.772 120.400 -0.111 0.000 2.827 418 D HA 0.068 4.682 4.640 -0.043 0.000 0.336 418 D C -0.765 175.510 176.300 -0.041 0.000 1.374 418 D CA -0.466 53.500 54.000 -0.056 0.000 0.794 418 D CB 2.825 43.610 40.800 -0.024 0.000 1.364 418 D HN -0.649 7.612 8.370 -0.183 0.000 0.464 419 V N 0.365 120.289 119.914 0.017 0.000 2.231 419 V HA -0.130 4.048 4.120 0.096 0.000 0.248 419 V C -0.826 175.359 176.094 0.152 0.000 1.054 419 V CA 3.237 65.583 62.300 0.076 0.000 1.015 419 V CB -1.102 30.753 31.823 0.054 0.000 0.638 419 V HN 0.080 8.276 8.190 0.011 0.000 0.444 420 P HA 0.046 4.552 4.420 0.144 0.000 0.268 420 P C -1.440 175.952 177.300 0.153 0.000 1.282 420 P CA -0.259 62.916 63.100 0.126 0.000 0.880 420 P CB -0.844 30.897 31.700 0.069 0.000 0.971 421 H N 6.811 125.904 119.070 0.038 0.000 3.325 421 H HA -0.115 4.470 4.556 0.049 0.000 0.242 421 H C 0.956 176.344 175.328 0.102 0.000 1.117 421 H CA 0.643 56.728 56.048 0.061 0.000 1.470 421 H CB -1.202 28.595 29.762 0.058 0.000 1.573 421 H HN 0.006 8.556 8.280 0.451 0.000 0.501 422 S N 5.416 121.215 115.700 0.166 0.000 2.406 422 S HA -0.260 4.385 4.470 0.152 -0.083 0.228 422 S C 1.088 175.846 174.600 0.264 0.000 1.020 422 S CA 2.804 61.112 58.200 0.180 0.000 0.965 422 S CB 0.196 63.478 63.200 0.137 0.000 0.798 422 S HN -0.366 7.996 8.310 0.088 0.000 0.488 423 Y N 0.523 120.876 120.300 0.088 0.000 2.081 423 Y HA -0.463 4.151 4.550 0.107 0.000 0.280 423 Y C 1.961 177.938 175.900 0.129 0.000 1.163 423 Y CA 3.925 62.086 58.100 0.101 0.000 1.135 423 Y CB -0.534 37.970 38.460 0.073 0.000 0.970 423 Y HN 0.348 8.835 8.280 0.373 0.017 0.498 424 S N -2.610 113.266 115.700 0.294 0.000 2.419 424 S HA -0.383 4.187 4.470 0.166 0.000 0.235 424 S C 1.463 176.168 174.600 0.175 0.000 1.019 424 S CA 3.610 61.926 58.200 0.193 0.000 0.982 424 S CB -0.333 62.964 63.200 0.161 0.000 0.789 424 S HN 0.319 8.839 8.310 0.349 0.000 0.490 425 V N 1.739 121.781 119.914 0.213 0.000 2.379 425 V HA -0.407 3.903 4.120 0.317 0.000 0.243 425 V C 0.747 177.065 176.094 0.374 0.000 1.035 425 V CA 3.807 66.289 62.300 0.304 0.000 1.035 425 V CB 0.089 32.069 31.823 0.261 0.000 0.673 425 V HN -0.535 7.631 8.190 0.218 0.156 0.457 426 L N 0.112 121.472 121.223 0.228 0.000 1.989 426 L HA -0.543 3.943 4.340 0.243 0.000 0.211 426 L C 1.706 178.717 176.870 0.235 0.000 1.071 426 L CA 3.952 58.919 54.840 0.213 0.000 0.749 426 L CB -0.293 41.829 42.059 0.105 0.000 0.890 426 L HN 0.332 8.673 8.230 0.186 0.000 0.431 427 E N -1.318 118.955 120.200 0.122 0.000 2.058 427 E HA -0.446 3.923 4.350 0.032 0.000 0.194 427 E C 2.255 178.948 176.600 0.155 0.000 0.997 427 E CA 3.264 59.711 56.400 0.078 0.000 0.801 427 E CB -0.207 29.508 29.700 0.024 0.000 0.746 427 E HN -0.081 8.325 8.360 0.076 0.000 0.450 428 R N -1.393 119.247 120.500 0.234 0.000 2.096 428 R HA -0.282 4.384 4.340 0.169 -0.224 0.235 428 R C 2.355 178.961 176.300 0.510 0.000 1.127 428 R CA 3.095 59.369 56.100 0.289 0.000 0.968 428 R CB -0.267 30.150 30.300 0.195 0.000 0.861 428 R HN -0.777 7.629 8.270 0.227 0.000 0.440 429 F N 0.504 120.724 119.950 0.450 0.000 2.146 429 F HA -0.292 4.301 4.527 0.109 0.000 0.298 429 F C 1.742 177.611 175.800 0.114 0.000 1.096 429 F CA 3.614 61.712 58.000 0.162 0.000 1.275 429 F CB 0.290 39.244 39.000 -0.078 0.000 1.008 429 F HN 0.218 8.755 8.300 0.702 0.184 0.480 430 V N -0.201 119.856 119.914 0.237 0.000 2.255 430 V HA -0.522 3.561 4.120 -0.061 0.000 0.243 430 V C 1.996 178.082 176.094 -0.014 0.000 1.038 430 V CA 4.284 66.598 62.300 0.024 0.000 1.008 430 V CB -0.377 31.434 31.823 -0.020 0.000 0.645 430 V HN 0.373 8.652 8.190 0.323 0.105 0.449 431 E N -1.194 119.018 120.200 0.020 0.000 2.171 431 E HA -0.438 3.887 4.350 -0.042 0.000 0.197 431 E C 2.455 179.084 176.600 0.049 0.000 0.997 431 E CA 3.318 59.720 56.400 0.005 0.000 0.810 431 E CB -0.750 28.946 29.700 -0.006 0.000 0.738 431 E HN 0.418 8.704 8.360 0.052 0.105 0.467 432 E N -0.415 119.808 120.200 0.039 0.000 2.072 432 E HA -0.178 4.195 4.350 0.038 0.000 0.190 432 E C 2.278 178.840 176.600 -0.063 0.000 0.982 432 E CA 2.441 58.848 56.400 0.010 0.000 0.803 432 E CB -0.358 29.365 29.700 0.038 0.000 0.755 432 E HN -0.379 7.993 8.360 0.062 0.025 0.453 433 C N -0.916 118.298 119.300 -0.144 0.000 2.422 433 C HA -0.316 4.002 4.460 -0.236 0.000 0.279 433 C C 1.601 176.507 174.990 -0.140 0.000 1.305 433 C CA 4.054 62.953 59.018 -0.198 0.000 1.757 433 C CB -1.470 26.131 27.740 -0.232 0.000 1.962 433 C HN -0.508 7.542 8.230 -0.160 0.084 0.499 434 F N 1.494 121.331 119.950 -0.188 0.000 2.095 434 F HA -0.427 3.987 4.527 -0.188 0.000 0.298 434 F C 1.207 176.929 175.800 -0.130 0.000 1.104 434 F CA 3.887 61.791 58.000 -0.160 0.000 1.232 434 F CB 0.075 39.000 39.000 -0.124 0.000 0.987 434 F HN -0.420 7.918 8.300 0.098 0.021 0.475 435 Q N -3.281 116.572 119.800 0.088 0.000 2.226 435 Q HA -0.300 4.058 4.340 0.029 0.000 0.204 435 Q C 1.632 177.572 176.000 -0.100 0.000 0.975 435 Q CA 2.418 58.229 55.803 0.013 0.000 0.866 435 Q CB -0.642 28.130 28.738 0.056 0.000 0.915 435 Q HN -0.267 8.100 8.270 0.161 0.000 0.440 436 A N -3.848 118.893 122.820 -0.132 0.000 2.015 436 A HA -0.084 4.177 4.320 -0.099 0.000 0.219 436 A C 0.216 177.679 177.584 -0.201 0.000 1.163 436 A CA 0.794 52.742 52.037 -0.148 0.000 0.646 436 A CB 0.363 19.265 19.000 -0.163 0.000 0.806 436 A HN -0.608 7.336 8.150 -0.121 0.134 0.448 437 G N -2.333 106.280 108.800 -0.313 0.000 2.142 437 G HA2 -0.309 3.385 3.960 -0.443 0.000 0.225 437 G HA3 -0.309 3.511 3.960 -0.233 0.000 0.225 437 G C 0.385 174.982 174.900 -0.505 0.000 1.015 437 G CA 0.440 45.328 45.100 -0.353 0.000 0.716 437 G HN -0.453 7.488 8.290 -0.344 0.143 0.508 438 I N -6.656 113.485 120.570 -0.715 0.000 3.526 438 I HA 0.186 2.890 4.170 -2.444 0.000 0.294 438 I C -1.330 174.037 176.117 -1.251 0.000 1.229 438 I CA -0.123 60.296 61.300 -1.469 0.000 1.408 438 I CB 0.784 38.125 38.000 -1.097 0.000 1.127 438 I HN -0.989 6.895 8.210 -0.542 0.000 0.439 439 I N -5.476 114.717 120.570 -0.630 0.000 2.982 439 I HA 0.375 4.363 4.170 -0.303 0.000 0.312 439 I C -1.358 174.618 176.117 -0.235 0.000 1.041 439 I CA -1.487 59.606 61.300 -0.345 0.000 1.053 439 I CB 2.385 40.240 38.000 -0.242 0.000 1.248 439 I HN -1.021 6.859 8.210 -0.550 0.000 0.471 440 S N -0.047 115.606 115.700 -0.080 0.000 2.745 440 S HA 0.256 4.682 4.470 -0.073 0.000 0.292 440 S C 1.007 175.679 174.600 0.120 0.000 1.133 440 S CA -1.524 56.671 58.200 -0.008 0.000 0.998 440 S CB 2.025 65.246 63.200 0.035 0.000 1.087 440 S HN 0.054 8.334 8.310 -0.050 0.000 0.551 441 K N 1.728 122.238 120.400 0.184 0.000 2.057 441 K HA -0.302 4.270 4.320 0.419 0.000 0.206 441 K C 2.194 178.851 176.600 0.096 0.000 1.050 441 K CA 3.131 59.565 56.287 0.244 0.000 0.935 441 K CB -0.058 32.564 32.500 0.203 0.000 0.715 441 K HN 0.337 8.660 8.250 0.122 0.000 0.439 442 Q N 0.425 120.268 119.800 0.071 0.000 2.014 442 Q HA -0.224 4.136 4.340 0.033 0.000 0.207 442 Q C 2.141 178.166 176.000 0.042 0.000 0.993 442 Q CA 2.834 58.666 55.803 0.047 0.000 0.850 442 Q CB -0.773 27.997 28.738 0.054 0.000 0.916 442 Q HN -0.024 8.292 8.270 0.077 0.000 0.417 443 L N -2.493 118.762 121.223 0.054 0.000 2.127 443 L HA -0.299 4.112 4.340 0.118 0.000 0.211 443 L C 1.409 178.283 176.870 0.006 0.000 1.089 443 L CA 2.654 57.528 54.840 0.058 0.000 0.757 443 L CB -0.734 41.337 42.059 0.021 0.000 0.899 443 L HN -0.106 8.159 8.230 0.058 0.000 0.434 444 R N -2.036 118.455 120.500 -0.015 0.000 2.090 444 R HA -0.303 3.975 4.340 -0.102 0.000 0.228 444 R C 0.946 177.179 176.300 -0.111 0.000 1.110 444 R CA 2.797 58.852 56.100 -0.075 0.000 0.973 444 R CB -0.296 29.954 30.300 -0.082 0.000 0.869 444 R HN -0.784 7.371 8.270 0.030 0.133 0.440 445 D N -2.208 118.144 120.400 -0.081 0.000 2.178 445 D HA -0.173 4.398 4.640 -0.114 0.000 0.202 445 D C 1.621 177.846 176.300 -0.124 0.000 0.974 445 D CA 2.389 56.333 54.000 -0.093 0.000 0.841 445 D CB 0.196 40.963 40.800 -0.055 0.000 0.953 445 D HN -0.252 7.996 8.370 -0.040 0.097 0.478 446 L N -2.511 118.641 121.223 -0.119 0.000 2.131 446 L HA -0.214 4.029 4.340 -0.162 0.000 0.210 446 L C 0.261 176.812 176.870 -0.531 0.000 1.092 446 L CA 1.789 56.502 54.840 -0.212 0.000 0.759 446 L CB 0.433 42.468 42.059 -0.040 0.000 0.903 446 L HN -0.561 7.614 8.230 -0.060 0.019 0.435 447 C N 0.140 119.145 119.300 -0.491 0.000 2.634 447 C HA -0.066 3.747 4.460 -1.079 0.000 0.418 447 C C -1.573 173.191 174.990 -0.377 0.000 1.373 447 C CA -1.637 57.047 59.018 -0.557 0.000 1.756 447 C CB 0.606 28.220 27.740 -0.210 0.000 2.589 447 C HN -0.629 7.332 8.230 -0.267 0.109 0.602 448 P HA 0.154 4.481 4.420 -0.154 0.000 0.275 448 P C -1.576 175.616 177.300 -0.179 0.000 1.270 448 P CA -0.200 62.764 63.100 -0.226 0.000 0.791 448 P CB 0.825 32.420 31.700 -0.176 0.000 1.089 449 S N 0.000 115.676 115.700 -0.040 0.000 2.498 449 S HA 0.000 4.575 4.470 -0.032 -0.125 0.327 449 S CA 0.000 58.202 58.200 0.004 0.000 1.107 449 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 449 S HN 0.000 8.326 8.310 0.027 0.000 0.517