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 2a00_1_A DATA FIRST_RESID 316 DATA SEQUENCE NRQASEFIPA QGVDEKTLAD AAQLASLADE TPEGRSIVIL AKQRFNLRER DATA SEQUENCE DVQSLHATFV PFTAQSRMSG INIDNRMIRK GSVDAIRRHV EANGGHFPTD DATA SEQUENCE VDQKVDQVAR QGATPLVVVE GSRVLGVIAL KDIVKG 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 316 N HA 0.000 4.751 4.740 0.018 0.000 0.220 316 N C 0.000 175.525 175.510 0.024 0.000 1.280 316 N CA 0.000 53.061 53.050 0.019 0.000 0.885 316 N CB 0.000 38.495 38.487 0.013 0.000 1.341 317 R N -0.703 119.817 120.500 0.033 0.000 2.628 317 R HA 0.395 4.886 4.340 0.030 -0.132 0.288 317 R C -2.500 173.824 176.300 0.040 0.000 0.980 317 R CA -0.900 55.223 56.100 0.037 0.000 0.891 317 R CB 3.421 33.751 30.300 0.049 0.000 1.188 317 R HN -0.268 8.024 8.270 0.037 0.000 0.450 318 Q N 1.579 121.400 119.800 0.035 0.000 2.359 318 Q HA 0.320 4.686 4.340 0.044 0.000 0.274 318 Q C -2.267 173.756 176.000 0.039 0.000 1.074 318 Q CA -1.841 53.985 55.803 0.037 0.000 0.810 318 Q CB 4.919 33.674 28.738 0.029 0.000 1.342 318 Q HN 0.157 8.445 8.270 0.030 0.000 0.427 319 A N 5.635 128.485 122.820 0.051 0.000 2.488 319 A HA -0.100 4.252 4.320 0.053 0.000 0.249 319 A C -1.199 176.412 177.584 0.044 0.000 1.083 319 A CA 0.612 52.685 52.037 0.060 0.000 0.768 319 A CB 0.231 19.288 19.000 0.095 0.000 1.017 319 A HN 0.134 8.317 8.150 0.055 0.000 0.496 320 S N 2.139 117.849 115.700 0.017 0.000 2.566 320 S HA 0.108 4.570 4.470 -0.013 0.000 0.234 320 S C -0.922 173.625 174.600 -0.088 0.000 1.075 320 S CA 1.985 60.171 58.200 -0.023 0.000 0.926 320 S CB 2.371 65.553 63.200 -0.030 0.000 0.811 320 S HN 0.168 8.489 8.310 0.018 0.000 0.518 321 E N -1.059 119.077 120.200 -0.107 0.000 2.356 321 E HA 0.256 4.279 4.350 -0.545 0.000 0.275 321 E C -2.622 173.864 176.600 -0.190 0.000 0.904 321 E CA -0.987 55.229 56.400 -0.307 0.000 0.757 321 E CB 3.278 32.831 29.700 -0.246 0.000 1.232 321 E HN -0.624 7.709 8.360 -0.045 0.000 0.442 322 F N -0.630 119.354 119.950 0.058 0.000 2.508 322 F HA 0.884 5.558 4.527 0.044 -0.120 0.325 322 F C -1.533 174.300 175.800 0.055 0.000 1.090 322 F CA -3.031 55.004 58.000 0.058 0.000 0.945 322 F CB 2.317 41.366 39.000 0.081 0.000 1.156 322 F HN 0.238 7.518 8.300 -1.701 0.000 0.463 323 I N -1.257 119.471 120.570 0.263 0.000 2.498 323 I HA 0.527 4.824 4.170 0.210 0.000 0.290 323 I C -2.317 173.896 176.117 0.159 0.000 1.032 323 I CA -4.251 57.160 61.300 0.186 0.000 1.073 323 I CB 2.221 40.277 38.000 0.093 0.000 1.251 323 I HN 1.098 9.335 8.210 0.232 0.112 0.426 324 P HA 0.079 4.631 4.420 0.064 -0.094 0.270 324 P C -1.256 176.073 177.300 0.049 0.000 1.223 324 P CA -0.387 62.761 63.100 0.079 0.000 0.785 324 P CB 0.446 32.188 31.700 0.070 0.000 0.923 325 A N 0.672 123.501 122.820 0.015 0.000 2.296 325 A HA 0.039 4.368 4.320 0.016 0.000 0.276 325 A C -0.561 177.028 177.584 0.008 0.000 1.356 325 A CA -1.252 50.784 52.037 -0.001 0.000 0.825 325 A CB 1.220 20.188 19.000 -0.054 0.000 1.308 325 A HN 0.762 8.813 8.150 0.001 0.100 0.515 326 Q N 1.361 121.164 119.800 0.005 0.000 2.257 326 Q HA -0.366 4.190 4.340 0.024 -0.202 0.273 326 Q C 1.319 177.324 176.000 0.008 0.000 1.153 326 Q CA 1.389 57.201 55.803 0.015 0.000 0.922 326 Q CB -0.855 27.895 28.738 0.020 0.000 1.242 326 Q HN 0.341 8.607 8.270 -0.006 0.000 0.409 327 G N 5.258 114.066 108.800 0.013 0.000 2.132 327 G HA2 -0.371 3.597 3.960 0.013 0.000 0.234 327 G HA3 -0.371 3.592 3.960 0.005 0.000 0.234 327 G C -1.391 173.511 174.900 0.004 0.000 0.989 327 G CA -0.311 44.794 45.100 0.009 0.000 0.676 327 G HN 0.327 8.628 8.290 0.019 0.000 0.522 328 V N -0.966 118.952 119.914 0.007 0.000 2.732 328 V HA 0.116 4.230 4.120 -0.010 0.000 0.310 328 V C -1.532 174.573 176.094 0.017 0.000 1.053 328 V CA -1.292 61.008 62.300 0.001 0.000 0.957 328 V CB 1.555 33.373 31.823 -0.007 0.000 1.018 328 V HN -0.519 7.646 8.190 0.013 0.034 0.452 329 D N 2.082 122.486 120.400 0.007 0.000 2.255 329 D HA 0.124 4.794 4.640 0.049 0.000 0.249 329 D C 0.689 177.018 176.300 0.049 0.000 1.078 329 D CA -1.211 52.806 54.000 0.029 0.000 0.896 329 D CB 2.203 43.006 40.800 0.005 0.000 1.194 329 D HN -0.086 8.276 8.370 -0.013 0.000 0.429 330 E N 6.289 126.570 120.200 0.136 0.000 2.106 330 E HA -0.443 4.077 4.350 0.283 0.000 0.192 330 E C 1.395 178.064 176.600 0.115 0.000 0.984 330 E CA 3.275 59.844 56.400 0.281 0.000 0.806 330 E CB -0.354 29.611 29.700 0.440 0.000 0.750 330 E HN 0.509 8.954 8.360 0.141 0.000 0.458 331 K N -0.629 119.822 120.400 0.086 0.000 2.103 331 K HA -0.246 3.738 4.320 -0.560 0.000 0.207 331 K C 2.033 178.322 176.600 -0.519 0.000 1.048 331 K CA 3.747 59.842 56.287 -0.321 0.000 0.930 331 K CB -0.500 31.921 32.500 -0.132 0.000 0.716 331 K HN -0.477 8.024 8.250 0.159 -0.155 0.444 332 T N 0.604 114.994 114.554 -0.273 0.000 2.684 332 T HA -0.314 3.878 4.350 -0.263 0.000 0.267 332 T C 1.395 175.928 174.700 -0.278 0.000 1.036 332 T CA 4.635 66.587 62.100 -0.245 0.000 1.148 332 T CB -0.397 68.391 68.868 -0.133 0.000 0.863 332 T HN -0.204 7.848 8.240 -0.152 0.097 0.436 333 L N 1.157 122.235 121.223 -0.242 0.000 2.017 333 L HA -0.300 3.954 4.340 -0.144 0.000 0.208 333 L C 1.103 177.754 176.870 -0.365 0.000 1.073 333 L CA 3.181 57.897 54.840 -0.206 0.000 0.745 333 L CB -0.719 41.311 42.059 -0.049 0.000 0.894 333 L HN -0.622 7.503 8.230 -0.175 0.000 0.432 334 A N -2.039 120.304 122.820 -0.794 0.000 1.933 334 A HA -0.451 3.525 4.320 -0.574 0.000 0.218 334 A C 1.912 179.198 177.584 -0.497 0.000 1.175 334 A CA 3.261 54.763 52.037 -0.893 0.000 0.628 334 A CB -1.033 16.935 19.000 -1.720 0.000 0.814 334 A HN -0.173 7.392 8.150 -0.975 0.000 0.444 335 D N -1.464 118.609 120.400 -0.544 0.000 2.097 335 D HA -0.312 4.121 4.640 -0.346 0.000 0.197 335 D C 1.714 177.880 176.300 -0.223 0.000 0.984 335 D CA 3.367 57.145 54.000 -0.370 0.000 0.826 335 D CB 0.086 40.654 40.800 -0.386 0.000 0.973 335 D HN -0.346 7.618 8.370 -0.660 0.010 0.460 336 A N -1.484 121.213 122.820 -0.204 0.000 1.933 336 A HA -0.219 4.029 4.320 -0.120 0.000 0.218 336 A C 1.918 179.436 177.584 -0.110 0.000 1.175 336 A CA 3.030 54.986 52.037 -0.136 0.000 0.628 336 A CB -0.706 18.218 19.000 -0.126 0.000 0.814 336 A HN -0.415 7.590 8.150 -0.242 0.000 0.444 337 A N -2.916 119.836 122.820 -0.114 0.000 1.972 337 A HA -0.432 3.845 4.320 -0.073 0.000 0.219 337 A C 2.207 179.759 177.584 -0.052 0.000 1.169 337 A CA 2.692 54.686 52.037 -0.072 0.000 0.635 337 A CB -0.509 18.467 19.000 -0.041 0.000 0.810 337 A HN -0.272 7.777 8.150 -0.151 0.010 0.446 338 Q N -2.232 117.532 119.800 -0.060 0.000 2.016 338 Q HA -0.248 4.092 4.340 -0.001 0.000 0.200 338 Q C 2.819 178.813 176.000 -0.010 0.000 0.978 338 Q CA 2.023 57.811 55.803 -0.025 0.000 0.833 338 Q CB -0.347 28.368 28.738 -0.038 0.000 0.895 338 Q HN -0.588 7.513 8.270 -0.099 0.109 0.427 339 L N -4.259 116.948 121.223 -0.027 0.000 2.109 339 L HA -0.084 4.282 4.340 0.043 0.000 0.207 339 L C 2.668 179.554 176.870 0.027 0.000 1.086 339 L CA 2.955 57.799 54.840 0.006 0.000 0.760 339 L CB -1.027 41.011 42.059 -0.035 0.000 0.910 339 L HN -0.529 7.666 8.230 -0.059 0.000 0.437 340 A N -2.629 120.182 122.820 -0.016 0.000 2.172 340 A HA -0.204 4.105 4.320 -0.003 0.010 0.216 340 A C 0.251 177.828 177.584 -0.013 0.000 1.154 340 A CA 2.186 54.210 52.037 -0.021 0.000 0.701 340 A CB -0.569 18.389 19.000 -0.070 0.000 0.789 340 A HN 0.010 8.135 8.150 -0.042 0.000 0.465 341 S N -3.808 111.890 115.700 -0.003 0.000 2.503 341 S HA -0.004 4.545 4.470 -0.041 -0.103 0.215 341 S C 1.702 176.325 174.600 0.039 0.000 1.003 341 S CA 1.174 59.371 58.200 -0.005 0.000 0.910 341 S CB 0.940 64.133 63.200 -0.012 0.000 0.790 341 S HN -0.669 7.450 8.310 0.000 0.191 0.514 342 L N 2.105 123.380 121.223 0.086 0.000 2.187 342 L HA -0.250 4.103 4.340 0.021 0.000 0.213 342 L C 0.742 177.600 176.870 -0.020 0.000 1.100 342 L CA 2.163 57.057 54.840 0.090 0.000 0.765 342 L CB -0.481 41.753 42.059 0.292 0.000 0.904 342 L HN -0.533 7.595 8.230 0.096 0.160 0.437 343 A N -5.327 117.586 122.820 0.154 0.000 2.081 343 A HA 0.090 4.282 4.320 -0.214 0.000 0.214 343 A C -0.883 176.724 177.584 0.039 0.000 1.158 343 A CA -0.042 52.057 52.037 0.103 0.000 0.724 343 A CB 0.884 20.096 19.000 0.354 0.000 0.826 343 A HN -0.088 8.156 8.150 0.211 0.032 0.463 344 D N -1.845 118.598 120.400 0.072 0.000 2.304 344 D HA -0.121 4.650 4.640 0.219 0.000 0.250 344 D C -0.118 176.238 176.300 0.094 0.000 1.107 344 D CA 0.005 54.101 54.000 0.161 0.000 0.885 344 D CB 0.978 41.903 40.800 0.209 0.000 1.192 344 D HN -0.660 7.596 8.370 0.061 0.150 0.436 345 E N 0.205 120.456 120.200 0.085 0.000 2.463 345 E HA 0.041 4.387 4.350 -0.008 0.000 0.193 345 E C 0.196 176.818 176.600 0.036 0.000 1.041 345 E CA -0.302 56.111 56.400 0.020 0.000 0.879 345 E CB -0.016 29.677 29.700 -0.012 0.000 0.997 345 E HN 0.376 8.803 8.360 0.111 0.000 0.478 346 T N -1.549 113.066 114.554 0.103 0.000 2.913 346 T HA 0.255 4.617 4.350 0.019 0.000 0.297 346 T C -0.533 174.218 174.700 0.085 0.000 1.029 346 T CA -3.200 58.952 62.100 0.087 0.000 1.104 346 T CB 0.708 69.689 68.868 0.189 0.000 0.964 346 T HN -0.833 7.541 8.240 0.196 -0.017 0.532 347 P HA -0.222 4.218 4.420 0.033 0.000 0.218 347 P C 1.477 178.814 177.300 0.061 0.000 1.148 347 P CA 2.106 65.232 63.100 0.043 0.000 0.822 347 P CB 0.154 31.870 31.700 0.027 0.000 0.784 348 E N -2.029 118.224 120.200 0.087 0.000 2.110 348 E HA -0.232 4.160 4.350 0.069 0.000 0.193 348 E C 2.534 179.186 176.600 0.086 0.000 0.988 348 E CA 2.991 59.446 56.400 0.092 0.000 0.804 348 E CB -0.597 29.182 29.700 0.131 0.000 0.745 348 E HN 0.351 8.753 8.360 0.097 0.017 0.458 349 G N -2.708 106.158 108.800 0.110 0.000 2.462 349 G HA2 -0.255 3.722 3.960 0.028 0.000 0.220 349 G HA3 -0.255 4.263 3.960 0.082 -0.509 0.220 349 G C 0.879 175.807 174.900 0.046 0.000 1.121 349 G CA 1.688 46.827 45.100 0.065 0.000 0.758 349 G HN -0.338 7.944 8.290 0.158 0.103 0.559 350 R N 0.247 120.775 120.500 0.048 0.000 2.093 350 R HA -0.282 4.077 4.340 0.031 0.000 0.224 350 R C 2.124 178.449 176.300 0.041 0.000 1.101 350 R CA 2.906 59.028 56.100 0.036 0.000 0.979 350 R CB 0.043 30.360 30.300 0.029 0.000 0.877 350 R HN -0.426 7.724 8.270 0.057 0.155 0.441 351 S N 0.590 116.317 115.700 0.046 0.000 2.374 351 S HA -0.329 4.166 4.470 0.043 0.000 0.227 351 S C 2.040 176.675 174.600 0.058 0.000 1.037 351 S CA 3.801 62.030 58.200 0.048 0.000 1.024 351 S CB -0.321 62.908 63.200 0.048 0.000 0.861 351 S HN -0.360 7.872 8.310 0.049 0.108 0.456 352 I N 2.718 123.323 120.570 0.058 0.000 2.202 352 I HA -0.407 3.819 4.170 0.095 0.000 0.242 352 I C 1.535 177.698 176.117 0.075 0.000 1.091 352 I CA 3.847 65.190 61.300 0.071 0.000 1.368 352 I CB 0.027 38.053 38.000 0.045 0.000 1.058 352 I HN -0.278 7.962 8.210 0.051 0.001 0.410 353 V N 0.200 120.146 119.914 0.054 0.000 2.469 353 V HA -0.462 3.850 4.120 0.047 -0.164 0.251 353 V C 2.524 178.660 176.094 0.069 0.000 1.064 353 V CA 4.366 66.697 62.300 0.052 0.000 1.066 353 V CB -0.409 31.436 31.823 0.038 0.000 0.667 353 V HN -0.602 7.614 8.190 0.044 0.000 0.461 354 I N -0.507 120.103 120.570 0.067 0.000 2.202 354 I HA -0.564 3.645 4.170 0.065 0.000 0.242 354 I C 1.539 177.718 176.117 0.102 0.000 1.091 354 I CA 4.094 65.436 61.300 0.071 0.000 1.368 354 I CB -0.290 37.742 38.000 0.054 0.000 1.058 354 I HN -0.200 7.918 8.210 0.061 0.129 0.410 355 L N 0.410 121.706 121.223 0.122 0.000 1.997 355 L HA -0.503 3.911 4.340 0.124 0.000 0.216 355 L C 1.607 178.640 176.870 0.271 0.000 1.074 355 L CA 3.510 58.455 54.840 0.175 0.000 0.763 355 L CB -0.141 42.048 42.059 0.216 0.000 0.890 355 L HN -0.255 7.961 8.230 0.104 0.077 0.434 356 A N -3.265 119.739 122.820 0.307 0.000 1.930 356 A HA -0.380 4.411 4.320 0.785 0.000 0.217 356 A C 1.570 179.365 177.584 0.352 0.000 1.175 356 A CA 3.106 55.420 52.037 0.462 0.000 0.627 356 A CB -0.998 18.139 19.000 0.228 0.000 0.815 356 A HN -0.381 7.905 8.150 0.227 0.000 0.443 357 K N -0.165 120.352 120.400 0.194 0.000 2.001 357 K HA -0.352 4.050 4.320 0.137 0.000 0.214 357 K C 2.568 179.230 176.600 0.103 0.000 1.050 357 K CA 2.813 59.179 56.287 0.133 0.000 0.934 357 K CB -0.282 32.270 32.500 0.086 0.000 0.718 357 K HN -0.493 7.760 8.250 0.162 0.095 0.443 358 Q N -2.928 116.916 119.800 0.072 0.000 2.079 358 Q HA -0.216 4.134 4.340 0.016 0.000 0.200 358 Q C 2.434 178.411 176.000 -0.039 0.000 0.974 358 Q CA 2.437 58.251 55.803 0.019 0.000 0.840 358 Q CB -0.191 28.553 28.738 0.010 0.000 0.898 358 Q HN -0.239 8.081 8.270 0.084 0.000 0.430 359 R N -1.956 118.501 120.500 -0.072 0.000 2.075 359 R HA -0.133 4.016 4.340 -0.318 0.000 0.232 359 R C 1.700 177.628 176.300 -0.620 0.000 1.126 359 R CA 1.717 57.588 56.100 -0.382 0.000 0.963 359 R CB 0.597 30.655 30.300 -0.403 0.000 0.858 359 R HN -0.450 7.840 8.270 0.034 0.000 0.435 360 F N -5.872 114.127 119.950 0.081 0.000 2.746 360 F HA 0.125 4.681 4.527 0.048 0.000 0.313 360 F C -1.043 174.773 175.800 0.027 0.000 1.095 360 F CA 0.355 58.382 58.000 0.045 0.000 1.224 360 F CB 0.574 39.584 39.000 0.017 0.000 1.060 360 F HN 0.147 8.416 8.300 0.152 0.123 0.584 361 N N -0.502 118.298 118.700 0.166 0.000 2.746 361 N HA -0.376 4.528 4.740 0.081 -0.116 0.250 361 N C -1.519 174.054 175.510 0.105 0.000 1.055 361 N CA 0.798 53.910 53.050 0.103 0.000 0.699 361 N CB -1.426 37.101 38.487 0.067 0.000 0.919 361 N HN -0.039 8.323 8.380 0.156 0.111 0.548 362 L N -3.597 117.699 121.223 0.121 0.000 2.299 362 L HA 0.262 4.638 4.340 0.060 0.000 0.268 362 L C -0.557 176.344 176.870 0.051 0.000 1.012 362 L CA -1.533 53.352 54.840 0.074 0.000 0.816 362 L CB 2.279 44.375 42.059 0.063 0.000 1.355 362 L HN -0.431 7.893 8.230 0.156 0.000 0.457 363 R N -0.810 119.708 120.500 0.029 0.000 2.832 363 R HA 0.326 4.685 4.340 0.032 0.000 0.271 363 R C -0.658 175.653 176.300 0.019 0.000 0.996 363 R CA -1.152 54.963 56.100 0.026 0.000 0.977 363 R CB 1.424 31.736 30.300 0.020 0.000 1.168 363 R HN 0.163 8.445 8.270 0.019 0.000 0.482 364 E N 1.072 121.288 120.200 0.027 0.000 2.459 364 E HA -0.180 4.187 4.350 0.029 0.000 0.264 364 E C -0.309 176.309 176.600 0.031 0.000 1.055 364 E CA 0.494 56.914 56.400 0.034 0.000 0.957 364 E CB 0.602 30.331 29.700 0.047 0.000 0.952 364 E HN 0.126 8.503 8.360 0.029 0.000 0.448 365 R N 0.981 121.500 120.500 0.032 0.000 2.368 365 R HA 0.098 4.438 4.340 -0.001 0.000 0.302 365 R C -1.033 175.289 176.300 0.037 0.000 1.002 365 R CA -0.434 55.672 56.100 0.010 0.000 0.929 365 R CB 1.236 31.521 30.300 -0.024 0.000 1.073 365 R HN 0.131 8.424 8.270 0.038 0.000 0.464 366 D N 1.903 122.312 120.400 0.015 0.000 2.343 366 D HA -0.029 4.694 4.640 0.138 0.000 0.255 366 D C 0.619 176.872 176.300 -0.079 0.000 1.187 366 D CA -0.637 53.383 54.000 0.032 0.000 0.875 366 D CB 0.764 41.567 40.800 0.005 0.000 1.136 366 D HN 0.271 8.638 8.370 -0.005 0.000 0.469 367 V N 6.542 126.353 119.914 -0.173 0.000 2.379 367 V HA -0.411 3.474 4.120 -0.392 0.000 0.245 367 V C 1.041 176.957 176.094 -0.297 0.000 1.044 367 V CA 3.803 65.820 62.300 -0.472 0.000 1.036 367 V CB 0.569 31.527 31.823 -1.442 0.000 0.664 367 V HN 0.485 8.693 8.190 0.030 0.000 0.453 368 Q N -0.547 119.149 119.800 -0.173 0.000 2.378 368 Q HA -0.221 4.032 4.340 -0.145 0.000 0.205 368 Q C 2.653 178.482 176.000 -0.284 0.000 0.954 368 Q CA 2.807 58.523 55.803 -0.146 0.000 0.901 368 Q CB -0.435 28.294 28.738 -0.015 0.000 0.981 368 Q HN -0.152 8.194 8.270 -0.067 -0.116 0.483 369 S N 0.708 116.268 115.700 -0.234 0.000 2.428 369 S HA -0.180 4.091 4.470 -0.331 0.000 0.230 369 S C 0.066 174.425 174.600 -0.402 0.000 1.014 369 S CA 2.124 60.148 58.200 -0.292 0.000 0.957 369 S CB -0.476 62.640 63.200 -0.139 0.000 0.784 369 S HN 0.159 8.476 8.310 -0.154 -0.100 0.499 370 L N -1.838 119.209 121.223 -0.293 0.000 2.592 370 L HA 0.154 4.431 4.340 -0.105 0.000 0.227 370 L C -0.894 175.913 176.870 -0.104 0.000 1.127 370 L CA -0.352 54.383 54.840 -0.175 0.000 0.884 370 L CB -0.319 41.668 42.059 -0.119 0.000 1.065 370 L HN -0.934 7.013 8.230 -0.246 0.136 0.457 371 H N -6.627 112.404 119.070 -0.065 0.000 2.861 371 H HA -0.379 4.147 4.556 -0.049 0.000 0.289 371 H C -1.090 174.185 175.328 -0.088 0.000 1.176 371 H CA 1.126 57.138 56.048 -0.060 0.000 1.146 371 H CB -3.141 26.596 29.762 -0.042 0.000 1.330 371 H HN -0.355 7.426 8.280 -0.577 0.153 0.379 372 A N -2.713 120.052 122.820 -0.091 0.000 2.388 372 A HA 0.049 4.319 4.320 -0.083 0.000 0.280 372 A C -0.867 176.591 177.584 -0.210 0.000 1.377 372 A CA -0.282 51.667 52.037 -0.147 0.000 0.863 372 A CB 2.705 21.573 19.000 -0.220 0.000 1.416 372 A HN 0.461 8.379 8.150 -0.161 0.136 0.517 373 T N -0.578 113.820 114.554 -0.260 0.000 2.912 373 T HA 0.337 4.573 4.350 -0.190 0.000 0.299 373 T C -1.418 173.096 174.700 -0.310 0.000 1.052 373 T CA -0.409 61.558 62.100 -0.221 0.000 0.996 373 T CB 3.040 71.865 68.868 -0.071 0.000 1.070 373 T HN 0.718 8.699 8.240 -0.241 0.114 0.465 374 F N 3.295 123.247 119.950 0.003 0.000 2.384 374 F HA 0.032 4.555 4.527 -0.006 0.000 0.338 374 F C -0.478 175.327 175.800 0.008 0.000 1.103 374 F CA -0.247 57.754 58.000 0.002 0.000 1.157 374 F CB 1.262 40.265 39.000 0.006 0.000 1.167 374 F HN 0.275 8.625 8.300 0.084 0.000 0.529 375 V N 3.907 123.938 119.914 0.195 0.000 2.334 375 V HA 0.411 4.597 4.120 0.110 0.000 0.281 375 V C -1.874 174.297 176.094 0.129 0.000 1.016 375 V CA -2.854 59.517 62.300 0.119 0.000 0.832 375 V CB 1.374 33.231 31.823 0.055 0.000 0.999 375 V HN 0.553 8.870 8.190 0.212 0.000 0.439 376 P HA -0.019 4.646 4.420 0.127 -0.168 0.267 376 P C -0.908 176.514 177.300 0.203 0.000 1.201 376 P CA -0.509 62.670 63.100 0.133 0.000 0.775 376 P CB 0.374 32.130 31.700 0.093 0.000 0.854 377 F N 3.780 123.734 119.950 0.007 0.000 2.405 377 F HA 0.571 5.370 4.527 0.001 -0.271 0.355 377 F C -0.382 175.419 175.800 0.002 0.000 1.121 377 F CA -3.147 54.855 58.000 0.002 0.000 1.112 377 F CB 1.278 40.278 39.000 -0.000 0.000 1.126 377 F HN 0.176 8.639 8.300 0.271 0.000 0.481 378 T N 3.359 118.081 114.554 0.281 0.000 2.855 378 T HA 0.334 4.587 4.350 -0.162 0.000 0.281 378 T C -0.619 173.995 174.700 -0.144 0.000 1.007 378 T CA -1.980 60.092 62.100 -0.045 0.000 1.009 378 T CB 3.173 72.073 68.868 0.052 0.000 0.983 378 T HN 0.041 8.613 8.240 0.554 0.000 0.455 379 A N 4.949 127.606 122.820 -0.272 0.000 1.970 379 A HA -0.277 3.904 4.320 -0.231 0.000 0.216 379 A C 2.187 179.754 177.584 -0.029 0.000 1.170 379 A CA 2.667 54.586 52.037 -0.197 0.000 0.645 379 A CB -0.568 18.305 19.000 -0.213 0.000 0.816 379 A HN 0.761 8.751 8.150 -0.268 0.000 0.447 380 Q N -2.765 117.023 119.800 -0.020 0.000 2.061 380 Q HA -0.256 4.086 4.340 0.004 0.000 0.204 380 Q C 2.173 178.199 176.000 0.044 0.000 0.984 380 Q CA 3.062 58.872 55.803 0.011 0.000 0.846 380 Q CB -0.206 28.536 28.738 0.008 0.000 0.902 380 Q HN 0.288 8.513 8.270 -0.044 0.018 0.421 381 S N -3.924 111.820 115.700 0.072 0.000 2.503 381 S HA -0.073 4.442 4.470 0.075 0.000 0.217 381 S C -0.034 174.650 174.600 0.141 0.000 0.999 381 S CA 0.572 58.829 58.200 0.095 0.000 0.914 381 S CB 1.640 64.898 63.200 0.098 0.000 0.782 381 S HN -0.739 7.614 8.310 0.072 0.000 0.520 382 R N -2.099 118.532 120.500 0.218 0.000 3.261 382 R HA -0.424 4.294 4.340 0.576 -0.033 0.257 382 R C -2.318 174.194 176.300 0.354 0.000 1.014 382 R CA 0.768 57.101 56.100 0.387 0.000 0.681 382 R CB -2.950 27.471 30.300 0.202 0.000 1.155 382 R HN -0.201 8.033 8.270 0.177 0.142 0.424 383 M N -3.322 116.522 119.600 0.407 0.000 2.421 383 M HA 0.771 5.318 4.480 -0.200 -0.187 0.287 383 M C -1.555 174.711 176.300 -0.056 0.000 1.183 383 M CA -0.519 54.775 55.300 -0.011 0.000 0.916 383 M CB 5.519 38.130 32.600 0.019 0.000 1.701 383 M HN -0.579 8.087 8.290 0.627 0.000 0.470 384 S N -0.551 114.946 115.700 -0.338 0.000 2.638 384 S HA 0.769 5.408 4.470 0.008 -0.165 0.274 384 S C -1.455 173.049 174.600 -0.159 0.000 1.157 384 S CA -1.689 56.402 58.200 -0.181 0.000 0.826 384 S CB 3.585 66.578 63.200 -0.345 0.000 1.139 384 S HN 0.900 8.975 8.310 -0.392 0.000 0.474 385 G N -1.600 107.160 108.800 -0.067 0.000 2.490 385 G HA2 0.696 4.656 3.960 -0.087 0.000 0.308 385 G HA3 0.696 4.725 3.960 -0.096 -0.127 0.308 385 G C -3.723 171.177 174.900 0.001 0.000 1.286 385 G CA 0.306 45.366 45.100 -0.066 0.000 0.825 385 G HN -0.115 8.173 8.290 -0.003 0.000 0.479 386 I N -1.708 118.850 120.570 -0.020 0.000 2.841 386 I HA 0.581 4.917 4.170 0.000 -0.166 0.298 386 I C -3.349 172.733 176.117 -0.058 0.000 1.304 386 I CA -1.689 59.594 61.300 -0.028 0.000 1.019 386 I CB 3.839 41.818 38.000 -0.036 0.000 1.282 386 I HN 0.428 8.611 8.210 -0.045 0.000 0.432 387 N N 5.297 123.947 118.700 -0.083 0.000 2.269 387 N HA 0.649 5.360 4.740 -0.048 0.000 0.304 387 N C -2.126 173.324 175.510 -0.100 0.000 1.072 387 N CA -0.697 52.313 53.050 -0.067 0.000 0.802 387 N CB 3.726 42.190 38.487 -0.039 0.000 1.348 387 N HN 0.680 8.882 8.380 -0.117 0.109 0.484 388 I N -0.632 119.893 120.570 -0.074 0.000 3.095 388 I HA 0.319 4.435 4.170 -0.091 0.000 0.310 388 I C -1.736 174.356 176.117 -0.042 0.000 1.196 388 I CA -1.875 59.380 61.300 -0.076 0.000 0.985 388 I CB 4.435 42.382 38.000 -0.088 0.000 1.250 388 I HN 0.450 8.627 8.210 -0.054 0.000 0.446 389 D N 4.691 125.075 120.400 -0.027 0.000 2.407 389 D HA -0.108 4.524 4.640 -0.013 0.000 0.234 389 D C -0.511 175.778 176.300 -0.018 0.000 1.029 389 D CA 2.450 56.442 54.000 -0.013 0.000 0.937 389 D CB -0.386 40.418 40.800 0.007 0.000 0.882 389 D HN 0.637 8.992 8.370 -0.025 0.000 0.531 390 N N -4.887 113.799 118.700 -0.025 0.000 1.986 390 N HA 0.050 4.777 4.740 -0.021 0.000 0.227 390 N C -1.510 173.983 175.510 -0.029 0.000 1.387 390 N CA 0.414 53.449 53.050 -0.025 0.000 0.810 390 N CB 1.608 40.080 38.487 -0.025 0.000 1.140 390 N HN -0.020 8.230 8.380 -0.032 0.110 0.504 391 R N -1.865 118.616 120.500 -0.032 0.000 2.692 391 R HA 0.235 4.558 4.340 -0.028 0.000 0.269 391 R C -2.522 173.760 176.300 -0.029 0.000 1.030 391 R CA -0.701 55.379 56.100 -0.033 0.000 0.882 391 R CB 4.052 34.325 30.300 -0.044 0.000 1.250 391 R HN -0.414 7.722 8.270 -0.034 0.113 0.465 392 M N 0.013 119.601 119.600 -0.020 0.000 2.464 392 M HA 0.524 4.992 4.480 -0.020 0.000 0.308 392 M C -1.324 174.968 176.300 -0.014 0.000 1.127 392 M CA -1.611 53.684 55.300 -0.008 0.000 0.913 392 M CB 2.703 35.317 32.600 0.024 0.000 1.689 392 M HN 0.206 8.484 8.290 -0.020 0.000 0.445 393 I N 1.327 121.879 120.570 -0.030 0.000 2.582 393 I HA 0.641 4.924 4.170 -0.043 -0.139 0.292 393 I C -1.520 174.545 176.117 -0.086 0.000 1.066 393 I CA -1.760 59.509 61.300 -0.052 0.000 1.053 393 I CB 3.186 41.148 38.000 -0.064 0.000 1.241 393 I HN 0.937 9.127 8.210 -0.033 0.000 0.421 394 R N 3.170 123.596 120.500 -0.123 0.000 2.651 394 R HA 0.712 5.056 4.340 -0.209 -0.129 0.278 394 R C -2.157 174.035 176.300 -0.181 0.000 1.010 394 R CA -2.007 53.957 56.100 -0.227 0.000 0.896 394 R CB 4.579 34.570 30.300 -0.516 0.000 1.211 394 R HN 0.690 8.905 8.270 -0.091 0.000 0.456 395 K N 1.679 121.963 120.400 -0.193 0.000 2.498 395 K HA 0.995 5.453 4.320 -0.109 -0.203 0.254 395 K C -1.912 174.567 176.600 -0.200 0.000 0.933 395 K CA -2.044 54.146 56.287 -0.160 0.000 0.806 395 K CB 4.785 37.190 32.500 -0.158 0.000 1.301 395 K HN 0.657 8.775 8.250 -0.221 0.000 0.432 396 G N 2.033 110.760 108.800 -0.122 0.000 2.393 396 G HA2 0.309 4.139 3.960 -0.190 0.000 0.264 396 G HA3 0.309 4.325 3.960 -0.076 -0.102 0.264 396 G C -2.229 172.671 174.900 -0.001 0.000 1.221 396 G CA 0.574 45.614 45.100 -0.100 0.000 0.912 396 G HN 0.116 8.367 8.290 -0.064 0.000 0.483 397 S N 0.344 116.069 115.700 0.042 0.000 2.593 397 S HA 0.169 4.668 4.470 0.048 0.000 0.269 397 S C 1.684 176.317 174.600 0.056 0.000 1.334 397 S CA 1.045 59.276 58.200 0.052 0.000 1.015 397 S CB 1.404 64.640 63.200 0.060 0.000 0.912 397 S HN -0.172 8.173 8.310 0.058 0.000 0.541 398 V N 4.113 124.046 119.914 0.032 0.000 2.287 398 V HA -0.531 3.639 4.120 0.082 0.000 0.248 398 V C 1.189 177.251 176.094 -0.053 0.000 1.053 398 V CA 6.030 68.325 62.300 -0.007 0.000 1.027 398 V CB -0.103 31.671 31.823 -0.081 0.000 0.646 398 V HN 0.890 9.093 8.190 0.023 0.000 0.447 399 D N -0.140 120.232 120.400 -0.047 0.000 2.144 399 D HA -0.205 4.391 4.640 -0.074 0.000 0.199 399 D C 2.248 178.567 176.300 0.031 0.000 0.984 399 D CA 3.403 57.385 54.000 -0.032 0.000 0.834 399 D CB -1.068 39.722 40.800 -0.018 0.000 0.955 399 D HN 0.213 8.564 8.370 -0.032 0.000 0.465 400 A N -0.292 122.560 122.820 0.054 0.000 1.858 400 A HA -0.266 4.102 4.320 0.080 0.000 0.216 400 A C 2.126 179.786 177.584 0.126 0.000 1.190 400 A CA 2.980 55.066 52.037 0.082 0.000 0.617 400 A CB -0.373 18.670 19.000 0.072 0.000 0.827 400 A HN -0.092 7.985 8.150 0.044 0.099 0.443 401 I N -1.436 119.230 120.570 0.160 0.000 2.315 401 I HA -0.359 3.927 4.170 0.192 0.000 0.248 401 I C 1.807 178.126 176.117 0.336 0.000 1.117 401 I CA 1.401 62.850 61.300 0.248 0.000 1.404 401 I CB -1.852 36.337 38.000 0.315 0.000 1.071 401 I HN 0.509 8.692 8.210 0.140 0.110 0.419 402 R N 0.341 121.038 120.500 0.328 0.000 2.091 402 R HA -0.435 4.238 4.340 0.556 0.000 0.238 402 R C 2.285 178.689 176.300 0.173 0.000 1.136 402 R CA 4.163 60.438 56.100 0.292 0.000 0.959 402 R CB -0.199 30.113 30.300 0.020 0.000 0.856 402 R HN 0.084 8.489 8.270 0.223 0.000 0.437 403 R N -2.980 117.601 120.500 0.134 0.000 2.092 403 R HA -0.258 4.128 4.340 0.078 0.000 0.231 403 R C 2.367 178.742 176.300 0.124 0.000 1.119 403 R CA 3.272 59.435 56.100 0.106 0.000 0.970 403 R CB -0.293 30.063 30.300 0.092 0.000 0.864 403 R HN -0.420 7.921 8.270 0.126 0.005 0.440 404 H N 0.648 119.756 119.070 0.064 0.000 2.353 404 H HA -0.237 4.343 4.556 0.039 0.000 0.300 404 H C 2.063 177.416 175.328 0.042 0.000 1.090 404 H CA 3.442 59.518 56.048 0.047 0.000 1.327 404 H CB -0.101 29.686 29.762 0.041 0.000 1.383 404 H HN -0.553 7.805 8.280 0.269 0.083 0.508 405 V N -0.511 119.421 119.914 0.029 0.000 2.295 405 V HA -0.571 3.477 4.120 -0.120 0.000 0.246 405 V C 2.008 178.081 176.094 -0.035 0.000 1.049 405 V CA 4.860 67.138 62.300 -0.037 0.000 1.024 405 V CB -0.430 31.423 31.823 0.051 0.000 0.648 405 V HN 0.137 8.431 8.190 0.174 0.000 0.447 406 E N -0.210 120.002 120.200 0.020 0.000 2.110 406 E HA -0.323 4.055 4.350 0.046 0.000 0.193 406 E C 2.461 179.053 176.600 -0.013 0.000 0.988 406 E CA 2.838 59.254 56.400 0.026 0.000 0.804 406 E CB -0.329 29.401 29.700 0.049 0.000 0.745 406 E HN -0.308 8.086 8.360 0.057 0.000 0.458 407 A N -1.209 121.584 122.820 -0.046 0.000 1.898 407 A HA -0.208 4.097 4.320 -0.025 0.000 0.216 407 A C 1.781 179.313 177.584 -0.088 0.000 1.181 407 A CA 2.782 54.785 52.037 -0.057 0.000 0.620 407 A CB -0.504 18.458 19.000 -0.063 0.000 0.819 407 A HN -0.234 7.875 8.150 -0.047 0.013 0.442 408 N N -2.324 116.281 118.700 -0.158 0.000 2.309 408 N HA -0.086 4.587 4.740 -0.111 0.000 0.182 408 N C 1.111 176.581 175.510 -0.067 0.000 1.018 408 N CA 0.548 53.519 53.050 -0.132 0.000 0.876 408 N CB 0.384 38.748 38.487 -0.205 0.000 0.972 408 N HN -0.406 7.841 8.380 -0.223 0.000 0.434 409 G N -3.856 104.917 108.800 -0.045 0.000 2.131 409 G HA2 -0.271 3.768 3.960 0.005 0.000 0.201 409 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.201 409 G C -0.448 174.457 174.900 0.009 0.000 1.000 409 G CA -0.199 44.895 45.100 -0.009 0.000 0.680 409 G HN -0.128 8.044 8.290 -0.055 0.085 0.514 410 G N -0.653 108.151 108.800 0.006 0.000 2.532 410 G HA2 0.255 4.237 3.960 0.037 0.000 0.291 410 G HA3 0.255 4.416 3.960 0.004 -0.199 0.291 410 G C -2.647 172.330 174.900 0.128 0.000 1.349 410 G CA -1.464 43.657 45.100 0.036 0.000 1.038 410 G HN 0.264 8.426 8.290 -0.021 0.115 0.518 411 H N -1.456 117.616 119.070 0.003 0.000 2.930 411 H HA 0.316 4.921 4.556 0.081 0.000 0.371 411 H C -1.867 173.500 175.328 0.065 0.000 1.169 411 H CA -0.613 55.466 56.048 0.052 0.000 1.157 411 H CB 3.967 33.752 29.762 0.039 0.000 1.789 411 H HN 0.155 8.502 8.280 0.111 0.000 0.547 412 F N 4.496 124.054 119.950 -0.652 0.000 2.375 412 F HA 0.194 4.612 4.527 -0.180 0.000 0.362 412 F C -2.165 173.418 175.800 -0.362 0.000 1.129 412 F CA -4.310 53.468 58.000 -0.370 0.000 1.154 412 F CB 0.654 39.485 39.000 -0.283 0.000 1.205 412 F HN 0.156 8.013 8.300 -0.738 0.000 0.513 413 P HA 0.088 4.606 4.420 0.164 0.000 0.268 413 P C 0.525 177.935 177.300 0.184 0.000 1.205 413 P CA -0.485 62.676 63.100 0.101 0.000 0.771 413 P CB 0.984 32.702 31.700 0.029 0.000 0.858 414 T N 4.014 118.659 114.554 0.151 0.000 2.720 414 T HA -0.502 3.920 4.350 0.119 0.000 0.268 414 T C 1.727 176.495 174.700 0.114 0.000 1.037 414 T CA 4.800 66.974 62.100 0.124 0.000 1.144 414 T CB -0.120 68.807 68.868 0.098 0.000 0.864 414 T HN 0.434 8.766 8.240 0.153 0.000 0.444 415 D N -0.722 119.735 120.400 0.095 0.000 2.133 415 D HA -0.248 4.629 4.640 0.066 -0.197 0.195 415 D C 2.442 178.801 176.300 0.099 0.000 0.997 415 D CA 3.323 57.369 54.000 0.077 0.000 0.840 415 D CB -0.404 40.431 40.800 0.058 0.000 0.947 415 D HN 0.417 8.841 8.370 0.090 0.000 0.452 416 V N -1.021 118.972 119.914 0.132 0.000 2.453 416 V HA -0.467 3.728 4.120 0.124 0.000 0.247 416 V C 1.657 177.930 176.094 0.298 0.000 1.048 416 V CA 3.953 66.365 62.300 0.186 0.000 1.049 416 V CB -0.086 31.802 31.823 0.108 0.000 0.672 416 V HN -0.834 7.422 8.190 0.121 0.007 0.457 417 D N -0.444 120.147 120.400 0.317 0.000 2.144 417 D HA -0.293 4.367 4.640 0.033 0.000 0.199 417 D C 2.680 179.014 176.300 0.057 0.000 0.984 417 D CA 3.505 57.566 54.000 0.101 0.000 0.834 417 D CB -0.619 40.180 40.800 -0.002 0.000 0.955 417 D HN -0.474 8.014 8.370 0.329 0.079 0.465 418 Q N -0.805 119.036 119.800 0.068 0.000 2.079 418 Q HA -0.344 4.012 4.340 0.028 0.000 0.200 418 Q C 2.586 178.615 176.000 0.048 0.000 0.974 418 Q CA 3.217 59.047 55.803 0.045 0.000 0.840 418 Q CB 0.030 28.796 28.738 0.046 0.000 0.898 418 Q HN 0.192 8.425 8.270 0.091 0.091 0.430 419 K N -0.048 120.392 120.400 0.067 0.000 2.097 419 K HA -0.261 4.088 4.320 0.047 0.000 0.206 419 K C 2.654 179.290 176.600 0.059 0.000 1.049 419 K CA 3.277 59.600 56.287 0.062 0.000 0.933 419 K CB -0.057 32.488 32.500 0.076 0.000 0.717 419 K HN -0.321 7.903 8.250 0.085 0.076 0.442 420 V N 0.274 120.233 119.914 0.074 0.000 2.427 420 V HA -0.509 3.648 4.120 0.062 0.000 0.248 420 V C 1.692 177.801 176.094 0.026 0.000 1.051 420 V CA 5.178 67.513 62.300 0.057 0.000 1.048 420 V CB -0.057 31.806 31.823 0.065 0.000 0.666 420 V HN -0.094 8.154 8.190 0.097 0.000 0.456 421 D N -0.126 120.283 120.400 0.016 0.000 2.117 421 D HA -0.239 4.399 4.640 -0.004 0.000 0.198 421 D C 2.519 178.825 176.300 0.008 0.000 0.982 421 D CA 3.727 57.728 54.000 0.003 0.000 0.828 421 D CB -0.515 40.284 40.800 -0.002 0.000 0.967 421 D HN -0.350 8.033 8.370 0.021 0.000 0.464 422 Q N -0.552 119.257 119.800 0.014 0.000 2.167 422 Q HA -0.273 4.072 4.340 0.008 0.000 0.202 422 Q C 2.805 178.812 176.000 0.011 0.000 0.970 422 Q CA 2.927 58.737 55.803 0.012 0.000 0.855 422 Q CB 0.072 28.819 28.738 0.015 0.000 0.911 422 Q HN -0.235 8.047 8.270 0.020 0.000 0.438 423 V N 0.115 120.039 119.914 0.016 0.000 2.343 423 V HA -0.502 3.624 4.120 0.010 0.000 0.247 423 V C 1.104 177.205 176.094 0.011 0.000 1.051 423 V CA 3.808 66.117 62.300 0.015 0.000 1.036 423 V CB -0.783 31.056 31.823 0.026 0.000 0.654 423 V HN -0.254 7.837 8.190 0.022 0.113 0.451 424 A N -0.293 122.533 122.820 0.010 0.000 1.854 424 A HA 0.173 4.774 4.320 0.008 -0.276 0.214 424 A C 2.620 180.207 177.584 0.004 0.000 1.192 424 A CA 2.461 54.502 52.037 0.007 0.000 0.611 424 A CB -0.090 18.912 19.000 0.004 0.000 0.832 424 A HN -0.272 7.789 8.150 0.012 0.095 0.442 425 R N -1.437 119.064 120.500 0.003 0.000 2.200 425 R HA -0.306 4.034 4.340 0.000 0.000 0.234 425 R C 1.628 177.929 176.300 0.001 0.000 1.127 425 R CA 2.659 58.759 56.100 0.001 0.000 0.989 425 R CB -0.439 29.861 30.300 0.001 0.000 0.869 425 R HN 0.428 8.594 8.270 0.003 0.106 0.459 426 Q N -2.722 117.078 119.800 0.001 0.000 2.320 426 Q HA 0.042 4.381 4.340 -0.002 0.000 0.201 426 Q C 0.602 176.601 176.000 -0.001 0.000 0.910 426 Q CA -0.507 55.295 55.803 -0.001 0.000 0.946 426 Q CB -0.216 28.521 28.738 -0.003 0.000 1.062 426 Q HN -0.537 7.579 8.270 0.003 0.156 0.503 427 G N -1.520 107.280 108.800 0.001 0.000 2.157 427 G HA2 -0.450 3.512 3.960 0.003 0.000 0.239 427 G HA3 -0.450 3.511 3.960 0.000 0.000 0.239 427 G C -1.465 173.438 174.900 0.004 0.000 0.982 427 G CA 0.154 45.255 45.100 0.002 0.000 0.650 427 G HN 0.448 8.533 8.290 0.002 0.206 0.527 428 A N -1.467 121.356 122.820 0.005 0.000 2.306 428 A HA 0.695 5.159 4.320 0.008 -0.139 0.330 428 A C -1.772 175.821 177.584 0.014 0.000 1.146 428 A CA -1.826 50.216 52.037 0.009 0.000 0.827 428 A CB 2.463 21.466 19.000 0.006 0.000 1.178 428 A HN -0.392 7.709 8.150 0.004 0.052 0.490 429 T N 3.027 117.593 114.554 0.020 0.000 2.747 429 T HA 0.349 4.712 4.350 0.022 0.000 0.301 429 T C -1.954 172.764 174.700 0.031 0.000 0.952 429 T CA -1.067 61.048 62.100 0.026 0.000 0.983 429 T CB 0.120 69.006 68.868 0.031 0.000 0.930 429 T HN -0.060 8.192 8.240 0.020 0.000 0.494 430 P HA 0.351 5.059 4.420 0.045 -0.261 0.280 430 P C -1.392 175.936 177.300 0.048 0.000 1.300 430 P CA -0.823 62.301 63.100 0.041 0.000 0.785 430 P CB 0.291 32.015 31.700 0.039 0.000 0.874 431 L N 3.691 124.944 121.223 0.050 0.000 2.416 431 L HA 0.217 4.666 4.340 0.043 -0.084 0.262 431 L C -0.455 176.456 176.870 0.069 0.000 1.093 431 L CA -0.779 54.088 54.840 0.045 0.000 0.801 431 L CB 2.081 44.151 42.059 0.020 0.000 1.191 431 L HN 0.577 8.733 8.230 0.052 0.105 0.459 432 V N -0.073 119.888 119.914 0.078 0.000 2.604 432 V HA 0.295 4.477 4.120 0.104 0.000 0.305 432 V C -1.472 174.642 176.094 0.033 0.000 1.043 432 V CA -0.659 61.707 62.300 0.109 0.000 0.888 432 V CB 2.813 34.800 31.823 0.273 0.000 0.995 432 V HN 0.069 8.295 8.190 0.059 0.000 0.429 433 V N 5.456 125.366 119.914 -0.005 0.000 2.555 433 V HA 0.684 4.935 4.120 -0.060 -0.167 0.302 433 V C -1.156 174.891 176.094 -0.078 0.000 1.038 433 V CA -1.777 60.493 62.300 -0.049 0.000 0.887 433 V CB 2.527 34.321 31.823 -0.049 0.000 0.991 433 V HN 0.378 8.571 8.190 0.004 0.000 0.434 434 V N 0.445 120.314 119.914 -0.075 0.000 2.962 434 V HA 0.763 4.972 4.120 -0.105 -0.152 0.313 434 V C -2.215 173.853 176.094 -0.043 0.000 1.099 434 V CA -3.365 58.891 62.300 -0.074 0.000 0.971 434 V CB 3.948 35.741 31.823 -0.050 0.000 1.028 434 V HN 0.921 9.068 8.190 -0.072 0.000 0.430 435 E N 2.800 122.974 120.200 -0.043 0.000 2.146 435 E HA 0.446 4.915 4.350 -0.028 -0.136 0.282 435 E C 0.903 177.505 176.600 0.003 0.000 0.989 435 E CA -1.659 54.724 56.400 -0.027 0.000 0.799 435 E CB 1.976 31.650 29.700 -0.045 0.000 1.088 435 E HN 0.577 8.810 8.360 -0.059 0.091 0.397 436 G N 8.758 117.580 108.800 0.036 0.000 2.686 436 G HA2 -0.442 3.570 3.960 0.087 0.000 0.329 436 G HA3 -0.442 3.527 3.960 0.016 0.000 0.329 436 G C -0.371 174.572 174.900 0.071 0.000 1.187 436 G CA 2.077 47.211 45.100 0.057 0.000 0.965 436 G HN 0.704 8.898 8.290 0.034 0.117 0.549 437 S N 3.984 119.680 115.700 -0.007 0.000 2.593 437 S HA 0.109 4.535 4.470 -0.074 0.000 0.236 437 S C -0.865 173.710 174.600 -0.042 0.000 0.991 437 S CA -0.472 57.697 58.200 -0.051 0.000 0.963 437 S CB 1.267 64.417 63.200 -0.083 0.000 0.865 437 S HN -0.066 8.234 8.310 -0.016 0.000 0.488 438 R N -0.924 119.549 120.500 -0.045 0.000 2.599 438 R HA 0.498 4.774 4.340 -0.107 0.000 0.295 438 R C -2.299 173.921 176.300 -0.134 0.000 0.963 438 R CA -1.990 54.057 56.100 -0.089 0.000 0.883 438 R CB 3.269 33.533 30.300 -0.060 0.000 1.171 438 R HN -0.034 8.057 8.270 -0.027 0.164 0.450 439 V N 3.997 123.768 119.914 -0.238 0.000 2.508 439 V HA -0.205 3.895 4.120 -0.236 -0.122 0.281 439 V C -0.230 175.763 176.094 -0.168 0.000 1.041 439 V CA 1.805 63.936 62.300 -0.282 0.000 1.016 439 V CB -0.327 31.150 31.823 -0.577 0.000 0.984 439 V HN 0.628 8.648 8.190 -0.284 0.000 0.478 440 L N 1.485 122.637 121.223 -0.119 0.000 2.354 440 L HA 0.264 4.559 4.340 -0.074 0.000 0.212 440 L C -0.323 176.515 176.870 -0.054 0.000 1.091 440 L CA 0.753 55.545 54.840 -0.080 0.000 0.828 440 L CB 0.514 42.526 42.059 -0.079 0.000 0.973 440 L HN 0.383 8.442 8.230 -0.116 0.101 0.461 441 G N -4.550 104.222 108.800 -0.047 0.000 2.342 441 G HA2 0.362 4.324 3.960 0.013 0.000 0.297 441 G HA3 0.362 4.404 3.960 0.034 -0.061 0.297 441 G C -3.131 171.791 174.900 0.035 0.000 1.313 441 G CA 0.717 45.823 45.100 0.010 0.000 0.830 441 G HN -0.665 7.584 8.290 -0.069 0.000 0.506 442 V N -1.850 118.113 119.914 0.081 0.000 2.960 442 V HA 0.785 5.056 4.120 0.089 -0.098 0.315 442 V C -1.842 174.321 176.094 0.115 0.000 1.087 442 V CA -2.641 59.717 62.300 0.097 0.000 0.982 442 V CB 4.113 36.000 31.823 0.107 0.000 1.039 442 V HN 0.982 9.114 8.190 0.095 0.116 0.437 443 I N 1.655 122.285 120.570 0.101 0.000 2.436 443 I HA 0.447 4.828 4.170 0.154 -0.118 0.289 443 I C -1.812 174.348 176.117 0.072 0.000 1.010 443 I CA -3.156 58.211 61.300 0.112 0.000 1.098 443 I CB 1.485 39.548 38.000 0.105 0.000 1.266 443 I HN 1.036 9.184 8.210 0.086 0.114 0.434 444 A N 7.712 130.564 122.820 0.053 0.000 2.252 444 A HA 0.296 4.635 4.320 0.031 0.000 0.309 444 A C -2.205 175.392 177.584 0.023 0.000 1.285 444 A CA -1.454 50.599 52.037 0.028 0.000 0.900 444 A CB 1.102 20.105 19.000 0.005 0.000 1.157 444 A HN 0.968 9.151 8.150 0.054 0.000 0.536 445 L N 4.620 125.859 121.223 0.026 0.000 2.322 445 L HA 0.465 4.994 4.340 0.027 -0.172 0.279 445 L C -0.423 176.457 176.870 0.016 0.000 1.036 445 L CA -1.195 53.661 54.840 0.026 0.000 0.807 445 L CB 2.949 45.029 42.059 0.036 0.000 1.226 445 L HN -0.020 8.117 8.230 0.028 0.110 0.433 446 K N 2.113 122.520 120.400 0.012 0.000 2.185 446 K HA 0.099 4.422 4.320 0.005 0.000 0.271 446 K C -1.712 174.895 176.600 0.013 0.000 1.013 446 K CA -0.731 55.561 56.287 0.008 0.000 0.943 446 K CB 2.255 34.756 32.500 0.002 0.000 0.998 446 K HN 0.351 8.609 8.250 0.014 0.000 0.468 447 D N 4.170 124.577 120.400 0.011 0.000 2.317 447 D HA 0.236 5.005 4.640 0.017 -0.119 0.234 447 D C 0.106 176.412 176.300 0.010 0.000 1.112 447 D CA -1.730 52.278 54.000 0.013 0.000 0.840 447 D CB -0.407 40.400 40.800 0.012 0.000 1.078 447 D HN 0.063 8.437 8.370 0.008 0.000 0.486 448 I N 1.334 121.911 120.570 0.012 0.000 2.163 448 I HA -0.373 3.801 4.170 0.007 0.000 0.243 448 I C 0.627 176.748 176.117 0.007 0.000 1.085 448 I CA 2.865 64.170 61.300 0.009 0.000 1.347 448 I CB 0.383 38.389 38.000 0.011 0.000 1.044 448 I HN -0.138 8.081 8.210 0.015 0.000 0.408 449 V N -1.097 118.822 119.914 0.007 0.000 2.439 449 V HA -0.028 4.094 4.120 0.004 0.000 0.282 449 V C -1.477 174.620 176.094 0.005 0.000 1.039 449 V CA -0.714 61.589 62.300 0.006 0.000 0.913 449 V CB 0.899 32.726 31.823 0.006 0.000 0.983 449 V HN -0.624 7.572 8.190 0.010 0.000 0.460 450 K N 6.673 127.075 120.400 0.004 0.000 2.201 450 K HA 0.081 4.403 4.320 0.004 0.000 0.278 450 K C 0.670 177.271 176.600 0.003 0.000 1.027 450 K CA -0.481 55.808 56.287 0.003 0.000 0.909 450 K CB 0.857 33.358 32.500 0.002 0.000 1.062 450 K HN 0.178 8.430 8.250 0.003 0.000 0.465 451 G N 0.000 108.802 108.800 0.003 0.000 5.446 451 G HA2 0.000 nan 3.960 nan 0.000 0.244 451 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 451 G CA 0.000 45.102 45.100 0.003 0.000 0.502 451 G HN 0.000 8.292 8.290 0.004 0.000 0.925