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 2a29_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 0.019 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 38.498 38.487 0.019 0.000 1.341 317 R N -0.961 119.559 120.500 0.033 0.000 2.599 317 R HA 0.383 4.742 4.340 0.033 0.000 0.295 317 R C -2.067 174.259 176.300 0.043 0.000 0.963 317 R CA -0.811 55.312 56.100 0.038 0.000 0.883 317 R CB 2.571 32.899 30.300 0.046 0.000 1.171 317 R HN 0.276 8.567 8.270 0.035 0.000 0.450 318 Q N 2.927 122.752 119.800 0.041 0.000 2.359 318 Q HA 0.359 4.729 4.340 0.049 0.000 0.274 318 Q C -2.355 173.676 176.000 0.051 0.000 1.074 318 Q CA -2.045 53.785 55.803 0.045 0.000 0.810 318 Q CB 4.703 33.464 28.738 0.038 0.000 1.342 318 Q HN -0.000 8.292 8.270 0.037 0.000 0.427 319 A N 4.876 127.734 122.820 0.063 0.000 2.520 319 A HA -0.147 4.219 4.320 0.075 0.000 0.245 319 A C -1.010 176.623 177.584 0.081 0.000 1.072 319 A CA 0.726 52.811 52.037 0.081 0.000 0.761 319 A CB 0.164 19.226 19.000 0.103 0.000 1.004 319 A HN 0.609 8.796 8.150 0.062 0.000 0.499 320 S N 2.311 118.052 115.700 0.068 0.000 2.599 320 S HA 0.086 4.584 4.470 0.047 0.000 0.236 320 S C -0.748 173.869 174.600 0.029 0.000 1.077 320 S CA 1.395 59.621 58.200 0.043 0.000 0.906 320 S CB 2.032 65.242 63.200 0.017 0.000 0.804 320 S HN 0.265 8.614 8.310 0.065 0.000 0.497 321 E N -0.782 119.430 120.200 0.019 0.000 2.343 321 E HA 0.305 4.529 4.350 -0.210 0.000 0.278 321 E C -2.608 173.980 176.600 -0.020 0.000 0.910 321 E CA -1.083 55.252 56.400 -0.109 0.000 0.757 321 E CB 3.577 33.185 29.700 -0.153 0.000 1.218 321 E HN -0.587 7.799 8.360 0.042 0.000 0.435 322 F N 0.499 120.482 119.950 0.055 0.000 2.522 322 F HA 0.919 5.596 4.527 0.041 -0.125 0.324 322 F C -1.268 174.562 175.800 0.050 0.000 1.077 322 F CA -2.479 55.553 58.000 0.053 0.000 0.944 322 F CB 2.674 41.716 39.000 0.070 0.000 1.175 322 F HN 0.154 7.706 8.300 -1.247 0.000 0.468 323 I N -0.595 120.088 120.570 0.188 0.000 2.545 323 I HA 0.495 4.721 4.170 0.094 0.000 0.292 323 I C -2.394 173.816 176.117 0.155 0.000 1.040 323 I CA -4.060 57.313 61.300 0.122 0.000 1.068 323 I CB 1.832 39.858 38.000 0.042 0.000 1.251 323 I HN 1.132 9.354 8.210 0.209 0.113 0.424 324 P HA 0.044 4.620 4.420 0.093 -0.100 0.270 324 P C -0.970 176.355 177.300 0.042 0.000 1.223 324 P CA -0.530 62.626 63.100 0.092 0.000 0.785 324 P CB 0.386 32.135 31.700 0.082 0.000 0.923 325 A N 1.552 124.375 122.820 0.005 0.000 2.296 325 A HA 0.021 4.328 4.320 -0.022 0.000 0.276 325 A C -0.535 177.039 177.584 -0.017 0.000 1.356 325 A CA -1.048 50.971 52.037 -0.029 0.000 0.825 325 A CB 1.311 20.258 19.000 -0.088 0.000 1.308 325 A HN 0.815 8.855 8.150 -0.001 0.110 0.515 326 Q N 0.638 120.421 119.800 -0.028 0.000 2.283 326 Q HA -0.346 3.994 4.340 0.001 0.000 0.269 326 Q C 1.044 177.039 176.000 -0.009 0.000 1.187 326 Q CA 1.767 57.563 55.803 -0.010 0.000 0.922 326 Q CB -0.840 27.891 28.738 -0.011 0.000 1.323 326 Q HN 0.393 8.632 8.270 -0.052 0.000 0.432 327 G N 4.786 113.587 108.800 0.000 0.000 2.131 327 G HA2 -0.371 3.593 3.960 0.006 0.000 0.223 327 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.223 327 G C -1.313 173.588 174.900 0.001 0.000 0.990 327 G CA -0.367 44.734 45.100 0.001 0.000 0.671 327 G HN 0.219 8.513 8.290 0.006 0.000 0.521 328 V N -0.233 119.684 119.914 0.005 0.000 2.713 328 V HA 0.036 4.154 4.120 -0.002 0.000 0.307 328 V C -1.275 174.838 176.094 0.031 0.000 1.052 328 V CA -0.894 61.410 62.300 0.008 0.000 0.967 328 V CB 1.426 33.249 31.823 0.001 0.000 1.019 328 V HN -0.538 7.619 8.190 0.007 0.037 0.459 329 D N 2.119 122.537 120.400 0.031 0.000 2.210 329 D HA 0.114 4.795 4.640 0.069 0.000 0.249 329 D C 0.515 176.882 176.300 0.112 0.000 1.062 329 D CA -1.398 52.639 54.000 0.061 0.000 0.891 329 D CB 2.170 42.993 40.800 0.038 0.000 1.186 329 D HN -0.082 8.294 8.370 0.011 0.000 0.432 330 E N 5.160 125.481 120.200 0.201 0.000 2.106 330 E HA -0.352 4.270 4.350 0.452 0.000 0.192 330 E C 1.523 178.395 176.600 0.454 0.000 0.984 330 E CA 3.201 59.860 56.400 0.432 0.000 0.806 330 E CB -0.276 29.676 29.700 0.420 0.000 0.750 330 E HN 0.544 9.006 8.360 0.170 0.000 0.458 331 K N -0.327 120.248 120.400 0.292 0.000 2.057 331 K HA -0.251 3.944 4.320 -0.207 0.000 0.207 331 K C 1.985 178.354 176.600 -0.385 0.000 1.049 331 K CA 3.758 59.998 56.287 -0.079 0.000 0.931 331 K CB -0.466 32.064 32.500 0.050 0.000 0.714 331 K HN -0.569 8.001 8.250 0.272 -0.157 0.440 332 T N 0.415 114.859 114.554 -0.183 0.000 2.684 332 T HA -0.309 3.903 4.350 -0.230 0.000 0.267 332 T C 1.584 176.138 174.700 -0.244 0.000 1.036 332 T CA 4.955 66.936 62.100 -0.199 0.000 1.148 332 T CB -0.545 68.264 68.868 -0.098 0.000 0.863 332 T HN -0.245 7.956 8.240 -0.066 0.000 0.436 333 L N 0.692 121.802 121.223 -0.189 0.000 2.012 333 L HA -0.316 3.940 4.340 -0.139 0.000 0.210 333 L C 1.022 177.633 176.870 -0.431 0.000 1.073 333 L CA 3.113 57.836 54.840 -0.194 0.000 0.748 333 L CB -0.740 41.321 42.059 0.002 0.000 0.891 333 L HN -0.565 7.611 8.230 -0.091 0.000 0.431 334 A N -1.959 120.333 122.820 -0.880 0.000 1.933 334 A HA -0.431 3.294 4.320 -0.993 0.000 0.218 334 A C 1.930 179.161 177.584 -0.588 0.000 1.175 334 A CA 3.317 54.707 52.037 -1.078 0.000 0.628 334 A CB -1.097 16.976 19.000 -1.546 0.000 0.814 334 A HN -0.200 7.409 8.150 -0.902 0.000 0.444 335 D N -1.257 118.800 120.400 -0.572 0.000 2.097 335 D HA -0.280 4.147 4.640 -0.355 0.000 0.197 335 D C 1.733 177.887 176.300 -0.242 0.000 0.984 335 D CA 2.643 56.416 54.000 -0.379 0.000 0.826 335 D CB -0.154 40.426 40.800 -0.368 0.000 0.973 335 D HN -0.505 7.458 8.370 -0.663 0.009 0.460 336 A N -0.958 121.729 122.820 -0.222 0.000 1.930 336 A HA -0.363 3.879 4.320 -0.129 0.000 0.217 336 A C 1.790 179.294 177.584 -0.133 0.000 1.175 336 A CA 3.149 55.096 52.037 -0.150 0.000 0.627 336 A CB -0.458 18.463 19.000 -0.132 0.000 0.815 336 A HN -0.398 7.598 8.150 -0.256 0.000 0.443 337 A N -2.701 120.026 122.820 -0.154 0.000 1.972 337 A HA -0.434 3.825 4.320 -0.101 0.000 0.219 337 A C 2.280 179.809 177.584 -0.093 0.000 1.169 337 A CA 2.797 54.765 52.037 -0.115 0.000 0.635 337 A CB -0.610 18.321 19.000 -0.114 0.000 0.810 337 A HN -0.266 7.752 8.150 -0.203 0.010 0.446 338 Q N -1.700 118.037 119.800 -0.105 0.000 2.016 338 Q HA -0.214 4.103 4.340 -0.038 0.000 0.200 338 Q C 2.799 178.779 176.000 -0.033 0.000 0.978 338 Q CA 2.003 57.769 55.803 -0.061 0.000 0.833 338 Q CB -0.373 28.319 28.738 -0.077 0.000 0.895 338 Q HN -0.528 7.539 8.270 -0.152 0.111 0.427 339 L N -4.186 117.009 121.223 -0.047 0.000 2.109 339 L HA -0.100 4.257 4.340 0.028 0.000 0.207 339 L C 2.629 179.506 176.870 0.010 0.000 1.086 339 L CA 2.981 57.815 54.840 -0.010 0.000 0.760 339 L CB -1.068 40.962 42.059 -0.048 0.000 0.910 339 L HN -0.492 7.690 8.230 -0.080 0.000 0.437 340 A N -2.733 120.068 122.820 -0.031 0.000 2.172 340 A HA -0.181 4.048 4.320 -0.017 0.081 0.216 340 A C 0.259 177.829 177.584 -0.024 0.000 1.154 340 A CA 2.157 54.174 52.037 -0.034 0.000 0.701 340 A CB -0.462 18.491 19.000 -0.079 0.000 0.789 340 A HN -0.175 7.941 8.150 -0.058 0.000 0.465 341 S N -4.139 111.552 115.700 -0.015 0.000 2.503 341 S HA 0.004 4.543 4.470 -0.047 -0.097 0.215 341 S C 1.407 176.031 174.600 0.040 0.000 1.003 341 S CA 1.597 59.790 58.200 -0.012 0.000 0.910 341 S CB 1.325 64.510 63.200 -0.024 0.000 0.790 341 S HN -0.590 7.521 8.310 -0.014 0.190 0.514 342 L N 2.277 123.554 121.223 0.089 0.000 2.187 342 L HA -0.259 4.103 4.340 0.036 0.000 0.213 342 L C 0.748 177.640 176.870 0.038 0.000 1.100 342 L CA 2.221 57.129 54.840 0.112 0.000 0.765 342 L CB -0.514 41.727 42.059 0.304 0.000 0.904 342 L HN -0.538 7.620 8.230 0.090 0.126 0.437 343 A N -5.357 117.586 122.820 0.206 0.000 2.081 343 A HA 0.093 4.346 4.320 -0.111 0.000 0.214 343 A C -0.921 176.701 177.584 0.064 0.000 1.158 343 A CA -0.045 52.090 52.037 0.165 0.000 0.724 343 A CB 0.896 20.124 19.000 0.380 0.000 0.826 343 A HN -0.137 8.121 8.150 0.231 0.031 0.463 344 D N -1.916 118.536 120.400 0.088 0.000 2.350 344 D HA -0.114 4.748 4.640 0.240 -0.078 0.249 344 D C 0.056 176.423 176.300 0.112 0.000 1.119 344 D CA 0.005 54.112 54.000 0.179 0.000 0.886 344 D CB 0.992 41.922 40.800 0.215 0.000 1.195 344 D HN -0.649 7.617 8.370 0.074 0.149 0.437 345 E N 0.020 120.280 120.200 0.100 0.000 2.463 345 E HA 0.027 4.375 4.350 -0.002 0.000 0.193 345 E C 0.242 176.864 176.600 0.036 0.000 1.041 345 E CA -0.337 56.078 56.400 0.025 0.000 0.879 345 E CB -0.155 29.539 29.700 -0.011 0.000 0.997 345 E HN 0.340 8.778 8.360 0.130 0.000 0.478 346 T N -1.333 113.287 114.554 0.109 0.000 2.907 346 T HA 0.290 4.641 4.350 0.002 0.000 0.298 346 T C -0.839 173.914 174.700 0.089 0.000 1.017 346 T CA -3.197 58.954 62.100 0.085 0.000 1.118 346 T CB 0.912 69.900 68.868 0.199 0.000 0.948 346 T HN -0.903 7.489 8.240 0.224 -0.018 0.531 347 P HA -0.228 4.211 4.420 0.031 0.000 0.218 347 P C 1.481 178.818 177.300 0.061 0.000 1.148 347 P CA 2.191 65.316 63.100 0.042 0.000 0.822 347 P CB 0.088 31.803 31.700 0.025 0.000 0.784 348 E N -2.812 117.441 120.200 0.089 0.000 2.110 348 E HA -0.269 4.123 4.350 0.070 0.000 0.193 348 E C 2.449 179.102 176.600 0.088 0.000 0.988 348 E CA 2.793 59.250 56.400 0.094 0.000 0.804 348 E CB -0.558 29.221 29.700 0.132 0.000 0.745 348 E HN 0.332 8.735 8.360 0.098 0.016 0.458 349 G N -2.514 106.355 108.800 0.115 0.000 2.462 349 G HA2 -0.268 3.708 3.960 0.028 0.000 0.220 349 G HA3 -0.268 4.254 3.960 0.089 -0.510 0.220 349 G C 0.882 175.808 174.900 0.043 0.000 1.121 349 G CA 1.742 46.883 45.100 0.068 0.000 0.758 349 G HN -0.278 8.000 8.290 0.167 0.112 0.559 350 R N 0.294 120.822 120.500 0.045 0.000 2.093 350 R HA -0.256 4.099 4.340 0.025 0.000 0.224 350 R C 2.242 178.564 176.300 0.036 0.000 1.101 350 R CA 3.077 59.196 56.100 0.032 0.000 0.979 350 R CB -0.085 30.231 30.300 0.026 0.000 0.877 350 R HN -0.511 7.645 8.270 0.056 0.148 0.441 351 S N 1.491 117.216 115.700 0.042 0.000 2.365 351 S HA -0.335 4.160 4.470 0.042 0.000 0.225 351 S C 2.198 176.829 174.600 0.051 0.000 1.039 351 S CA 4.269 62.496 58.200 0.045 0.000 1.033 351 S CB -0.318 62.912 63.200 0.049 0.000 0.887 351 S HN -0.508 7.721 8.310 0.047 0.109 0.447 352 I N 1.775 122.373 120.570 0.046 0.000 2.202 352 I HA -0.417 3.794 4.170 0.069 0.000 0.242 352 I C 1.270 177.411 176.117 0.041 0.000 1.091 352 I CA 4.116 65.444 61.300 0.046 0.000 1.368 352 I CB 0.055 38.067 38.000 0.020 0.000 1.058 352 I HN -0.171 8.064 8.210 0.042 0.000 0.410 353 V N 0.253 120.184 119.914 0.028 0.000 2.453 353 V HA -0.472 3.816 4.120 0.013 -0.161 0.252 353 V C 2.551 178.671 176.094 0.044 0.000 1.068 353 V CA 4.430 66.745 62.300 0.025 0.000 1.070 353 V CB -0.403 31.433 31.823 0.022 0.000 0.664 353 V HN -0.593 7.612 8.190 0.025 0.000 0.461 354 I N -0.813 119.786 120.570 0.049 0.000 2.202 354 I HA -0.520 3.683 4.170 0.054 0.000 0.242 354 I C 1.612 177.780 176.117 0.086 0.000 1.091 354 I CA 3.990 65.325 61.300 0.058 0.000 1.368 354 I CB -0.369 37.660 38.000 0.048 0.000 1.058 354 I HN -0.208 7.903 8.210 0.045 0.126 0.410 355 L N 0.815 122.098 121.223 0.100 0.000 1.997 355 L HA -0.436 3.986 4.340 0.136 0.000 0.216 355 L C 1.301 178.305 176.870 0.222 0.000 1.074 355 L CA 3.535 58.469 54.840 0.156 0.000 0.763 355 L CB -0.665 41.502 42.059 0.180 0.000 0.890 355 L HN -0.227 7.970 8.230 0.083 0.083 0.434 356 A N -3.281 119.663 122.820 0.207 0.000 1.930 356 A HA -0.398 4.295 4.320 0.622 0.000 0.217 356 A C 1.743 179.509 177.584 0.303 0.000 1.175 356 A CA 3.144 55.386 52.037 0.342 0.000 0.627 356 A CB -1.032 18.029 19.000 0.102 0.000 0.815 356 A HN -0.373 7.855 8.150 0.129 0.000 0.443 357 K N -0.215 120.282 120.400 0.162 0.000 2.001 357 K HA -0.356 4.036 4.320 0.120 0.000 0.214 357 K C 2.610 179.270 176.600 0.099 0.000 1.050 357 K CA 2.824 59.181 56.287 0.117 0.000 0.934 357 K CB -0.277 32.267 32.500 0.074 0.000 0.718 357 K HN -0.480 7.749 8.250 0.125 0.096 0.443 358 Q N -2.799 117.046 119.800 0.075 0.000 2.079 358 Q HA -0.208 4.146 4.340 0.023 0.000 0.200 358 Q C 2.388 178.377 176.000 -0.018 0.000 0.974 358 Q CA 2.503 58.324 55.803 0.030 0.000 0.840 358 Q CB -0.141 28.612 28.738 0.026 0.000 0.898 358 Q HN -0.171 8.150 8.270 0.084 0.000 0.430 359 R N -2.038 118.443 120.500 -0.033 0.000 2.090 359 R HA -0.120 4.057 4.340 -0.272 0.000 0.228 359 R C 1.684 177.649 176.300 -0.559 0.000 1.110 359 R CA 1.638 57.553 56.100 -0.309 0.000 0.973 359 R CB 0.612 30.747 30.300 -0.275 0.000 0.869 359 R HN -0.497 7.812 8.270 0.065 0.000 0.440 360 F N -5.825 114.165 119.950 0.066 0.000 2.746 360 F HA 0.127 4.681 4.527 0.046 0.000 0.313 360 F C -1.054 174.760 175.800 0.022 0.000 1.095 360 F CA 0.461 58.485 58.000 0.039 0.000 1.224 360 F CB 0.675 39.684 39.000 0.016 0.000 1.060 360 F HN 0.213 8.511 8.300 0.205 0.125 0.584 361 N N -0.348 118.451 118.700 0.164 0.000 2.746 361 N HA -0.403 4.499 4.740 0.078 -0.116 0.250 361 N C -1.887 173.684 175.510 0.102 0.000 1.055 361 N CA 0.807 53.917 53.050 0.100 0.000 0.699 361 N CB -1.883 36.644 38.487 0.066 0.000 0.919 361 N HN 0.153 8.515 8.380 0.157 0.112 0.548 362 L N -4.343 116.949 121.223 0.114 0.000 2.347 362 L HA 0.234 4.607 4.340 0.056 0.000 0.268 362 L C -0.216 176.679 176.870 0.041 0.000 1.019 362 L CA -1.372 53.507 54.840 0.066 0.000 0.806 362 L CB 1.643 43.732 42.059 0.050 0.000 1.339 362 L HN -0.522 7.794 8.230 0.145 0.000 0.463 363 R N -0.971 119.542 120.500 0.021 0.000 2.854 363 R HA 0.332 4.687 4.340 0.024 0.000 0.271 363 R C -0.753 175.553 176.300 0.011 0.000 0.996 363 R CA -1.220 54.891 56.100 0.018 0.000 0.961 363 R CB 1.607 31.916 30.300 0.015 0.000 1.182 363 R HN 0.214 8.492 8.270 0.012 0.000 0.479 364 E N 1.127 121.338 120.200 0.019 0.000 2.437 364 E HA -0.182 4.181 4.350 0.021 0.000 0.263 364 E C -0.422 176.194 176.600 0.027 0.000 1.030 364 E CA 0.558 56.974 56.400 0.027 0.000 0.934 364 E CB 0.612 30.336 29.700 0.041 0.000 0.943 364 E HN 0.137 8.510 8.360 0.021 0.000 0.444 365 R N 1.671 122.188 120.500 0.028 0.000 2.312 365 R HA 0.101 4.439 4.340 -0.003 0.000 0.311 365 R C -1.009 175.311 176.300 0.033 0.000 1.004 365 R CA -0.730 55.374 56.100 0.007 0.000 0.902 365 R CB 1.487 31.770 30.300 -0.028 0.000 1.073 365 R HN 0.173 8.463 8.270 0.035 0.000 0.457 366 D N 3.812 124.221 120.400 0.015 0.000 2.346 366 D HA -0.015 4.704 4.640 0.131 0.000 0.260 366 D C 0.519 176.779 176.300 -0.066 0.000 1.252 366 D CA -0.094 53.926 54.000 0.033 0.000 0.895 366 D CB 0.269 41.070 40.800 0.002 0.000 1.097 366 D HN 0.326 8.694 8.370 -0.003 0.000 0.489 367 V N 5.453 125.283 119.914 -0.141 0.000 2.379 367 V HA -0.440 3.460 4.120 -0.367 0.000 0.245 367 V C 0.862 176.788 176.094 -0.281 0.000 1.044 367 V CA 4.243 66.280 62.300 -0.439 0.000 1.036 367 V CB 0.563 31.561 31.823 -1.375 0.000 0.664 367 V HN 0.153 8.384 8.190 0.068 0.000 0.453 368 Q N -1.010 118.700 119.800 -0.151 0.000 2.369 368 Q HA -0.245 4.022 4.340 -0.121 0.000 0.206 368 Q C 1.827 177.676 176.000 -0.250 0.000 0.963 368 Q CA 3.147 58.877 55.803 -0.120 0.000 0.894 368 Q CB -0.721 28.023 28.738 0.009 0.000 0.965 368 Q HN 0.342 8.591 8.270 -0.035 0.000 0.475 369 S N -0.372 115.196 115.700 -0.220 0.000 2.453 369 S HA -0.193 4.080 4.470 -0.328 0.000 0.231 369 S C 0.175 174.518 174.600 -0.428 0.000 1.005 369 S CA 2.432 60.457 58.200 -0.292 0.000 0.949 369 S CB -0.598 62.518 63.200 -0.140 0.000 0.774 369 S HN 0.219 8.403 8.310 -0.142 0.040 0.510 370 L N -1.014 120.018 121.223 -0.317 0.000 2.592 370 L HA 0.198 4.452 4.340 -0.144 0.000 0.227 370 L C -0.887 175.896 176.870 -0.145 0.000 1.127 370 L CA -0.565 54.149 54.840 -0.209 0.000 0.884 370 L CB -0.280 41.701 42.059 -0.129 0.000 1.065 370 L HN -0.954 6.970 8.230 -0.256 0.153 0.457 371 H N -6.976 112.059 119.070 -0.060 0.000 2.861 371 H HA -0.382 4.148 4.556 -0.043 0.000 0.289 371 H C -1.103 174.174 175.328 -0.083 0.000 1.176 371 H CA 1.091 57.105 56.048 -0.055 0.000 1.146 371 H CB -3.172 26.567 29.762 -0.039 0.000 1.330 371 H HN -0.332 7.445 8.280 -0.585 0.153 0.379 372 A N -2.219 120.548 122.820 -0.089 0.000 2.388 372 A HA 0.082 4.352 4.320 -0.084 0.000 0.280 372 A C -0.952 176.506 177.584 -0.209 0.000 1.377 372 A CA -0.304 51.645 52.037 -0.148 0.000 0.863 372 A CB 2.000 20.864 19.000 -0.226 0.000 1.416 372 A HN 0.444 8.363 8.150 -0.159 0.135 0.517 373 T N -0.584 113.811 114.554 -0.265 0.000 2.912 373 T HA 0.381 4.623 4.350 -0.180 0.000 0.299 373 T C -1.419 173.089 174.700 -0.319 0.000 1.052 373 T CA -0.757 61.210 62.100 -0.221 0.000 0.996 373 T CB 2.763 71.588 68.868 -0.071 0.000 1.070 373 T HN 0.809 8.786 8.240 -0.250 0.114 0.465 374 F N 3.735 123.686 119.950 0.002 0.000 2.384 374 F HA 0.044 4.567 4.527 -0.007 0.000 0.338 374 F C -0.242 175.562 175.800 0.007 0.000 1.103 374 F CA 0.042 58.042 58.000 0.000 0.000 1.157 374 F CB 1.314 40.317 39.000 0.004 0.000 1.167 374 F HN 0.266 8.633 8.300 0.112 0.000 0.529 375 V N 4.370 124.396 119.914 0.186 0.000 2.328 375 V HA 0.359 4.543 4.120 0.106 0.000 0.278 375 V C -1.814 174.356 176.094 0.127 0.000 1.021 375 V CA -2.813 59.555 62.300 0.114 0.000 0.838 375 V CB 1.175 33.028 31.823 0.051 0.000 0.999 375 V HN 0.519 8.826 8.190 0.195 0.000 0.447 376 P HA -0.034 4.631 4.420 0.129 -0.167 0.267 376 P C -0.974 176.446 177.300 0.201 0.000 1.201 376 P CA -0.444 62.736 63.100 0.133 0.000 0.775 376 P CB 0.472 32.227 31.700 0.092 0.000 0.854 377 F N 4.173 124.126 119.950 0.005 0.000 2.405 377 F HA 0.600 5.397 4.527 -0.003 -0.272 0.355 377 F C -0.414 175.385 175.800 -0.002 0.000 1.121 377 F CA -3.181 54.819 58.000 -0.001 0.000 1.112 377 F CB 1.538 40.536 39.000 -0.003 0.000 1.126 377 F HN 0.211 8.671 8.300 0.268 0.000 0.481 378 T N 3.782 118.506 114.554 0.282 0.000 2.859 378 T HA 0.289 4.542 4.350 -0.162 0.000 0.281 378 T C -0.597 174.015 174.700 -0.148 0.000 1.005 378 T CA -2.395 59.677 62.100 -0.046 0.000 1.025 378 T CB 2.853 71.751 68.868 0.050 0.000 0.977 378 T HN -0.014 8.556 8.240 0.550 0.000 0.458 379 A N 5.065 127.719 122.820 -0.277 0.000 1.970 379 A HA -0.302 3.873 4.320 -0.241 0.000 0.216 379 A C 1.929 179.493 177.584 -0.034 0.000 1.170 379 A CA 2.710 54.626 52.037 -0.203 0.000 0.645 379 A CB -0.375 18.494 19.000 -0.218 0.000 0.816 379 A HN 0.659 8.648 8.150 -0.270 0.000 0.447 380 Q N -2.718 117.067 119.800 -0.024 0.000 2.096 380 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 380 Q C 2.727 178.750 176.000 0.038 0.000 0.982 380 Q CA 3.144 58.951 55.803 0.006 0.000 0.850 380 Q CB -0.196 28.544 28.738 0.003 0.000 0.901 380 Q HN 0.270 8.511 8.270 -0.048 0.000 0.422 381 S N -2.667 113.073 115.700 0.066 0.000 2.486 381 S HA -0.001 4.508 4.470 0.066 0.000 0.220 381 S C -0.428 174.251 174.600 0.132 0.000 1.011 381 S CA 0.767 59.019 58.200 0.087 0.000 0.921 381 S CB 1.017 64.272 63.200 0.090 0.000 0.785 381 S HN -0.705 7.645 8.310 0.066 0.000 0.517 382 R N -3.044 117.585 120.500 0.215 0.000 3.261 382 R HA -0.438 4.294 4.340 0.596 -0.034 0.257 382 R C -2.344 174.160 176.300 0.341 0.000 1.014 382 R CA 0.700 57.033 56.100 0.389 0.000 0.681 382 R CB -2.864 27.553 30.300 0.196 0.000 1.155 382 R HN -0.185 8.058 8.270 0.176 0.133 0.424 383 M N -3.239 116.594 119.600 0.389 0.000 2.421 383 M HA 0.756 5.283 4.480 -0.219 -0.178 0.287 383 M C -1.775 174.477 176.300 -0.080 0.000 1.183 383 M CA -0.475 54.805 55.300 -0.032 0.000 0.916 383 M CB 5.575 38.176 32.600 0.001 0.000 1.701 383 M HN -0.496 8.171 8.290 0.628 0.000 0.470 384 S N -0.222 115.269 115.700 -0.348 0.000 2.671 384 S HA 0.804 5.439 4.470 -0.002 -0.167 0.277 384 S C -1.599 172.902 174.600 -0.165 0.000 1.165 384 S CA -1.746 56.340 58.200 -0.190 0.000 0.822 384 S CB 3.904 66.892 63.200 -0.354 0.000 1.150 384 S HN 0.869 8.940 8.310 -0.398 0.000 0.479 385 G N -2.119 106.638 108.800 -0.071 0.000 2.427 385 G HA2 0.680 4.643 3.960 -0.088 0.000 0.306 385 G HA3 0.680 4.714 3.960 -0.092 -0.129 0.306 385 G C -3.711 171.186 174.900 -0.004 0.000 1.280 385 G CA 0.506 45.566 45.100 -0.068 0.000 0.837 385 G HN -0.102 8.183 8.290 -0.008 0.000 0.482 386 I N -1.647 118.908 120.570 -0.026 0.000 2.841 386 I HA 0.585 4.913 4.170 -0.016 -0.168 0.298 386 I C -3.345 172.733 176.117 -0.065 0.000 1.304 386 I CA -1.678 59.598 61.300 -0.041 0.000 1.019 386 I CB 3.848 41.815 38.000 -0.054 0.000 1.282 386 I HN 0.348 8.531 8.210 -0.046 0.000 0.432 387 N N 5.261 123.907 118.700 -0.092 0.000 2.269 387 N HA 0.677 5.386 4.740 -0.051 0.000 0.304 387 N C -2.046 173.401 175.510 -0.105 0.000 1.072 387 N CA -0.762 52.245 53.050 -0.072 0.000 0.802 387 N CB 3.766 42.228 38.487 -0.042 0.000 1.348 387 N HN 0.650 8.844 8.380 -0.129 0.109 0.484 388 I N -0.622 119.901 120.570 -0.077 0.000 3.095 388 I HA 0.319 4.434 4.170 -0.092 0.000 0.310 388 I C -1.724 174.368 176.117 -0.042 0.000 1.196 388 I CA -1.868 59.386 61.300 -0.077 0.000 0.985 388 I CB 4.429 42.374 38.000 -0.091 0.000 1.250 388 I HN 0.458 8.634 8.210 -0.056 0.000 0.446 389 D N 4.997 125.382 120.400 -0.024 0.000 2.407 389 D HA -0.050 4.584 4.640 -0.010 0.000 0.234 389 D C -0.356 175.936 176.300 -0.015 0.000 1.029 389 D CA 2.063 56.057 54.000 -0.009 0.000 0.937 389 D CB -0.468 40.340 40.800 0.013 0.000 0.882 389 D HN 0.521 8.878 8.370 -0.021 0.000 0.531 390 N N -4.039 114.647 118.700 -0.023 0.000 2.036 390 N HA 0.032 4.761 4.740 -0.018 0.000 0.228 390 N C -1.378 174.117 175.510 -0.026 0.000 1.368 390 N CA 0.232 53.268 53.050 -0.022 0.000 0.846 390 N CB 1.472 39.945 38.487 -0.022 0.000 1.145 390 N HN -0.168 8.083 8.380 -0.030 0.110 0.502 391 R N -1.528 118.954 120.500 -0.031 0.000 2.692 391 R HA 0.233 4.557 4.340 -0.026 0.000 0.269 391 R C -2.562 173.720 176.300 -0.029 0.000 1.030 391 R CA -0.491 55.590 56.100 -0.032 0.000 0.882 391 R CB 4.382 34.657 30.300 -0.043 0.000 1.250 391 R HN -0.423 7.713 8.270 -0.033 0.113 0.465 392 M N 0.126 119.714 119.600 -0.019 0.000 2.464 392 M HA 0.469 4.936 4.480 -0.021 0.000 0.308 392 M C -1.362 174.931 176.300 -0.012 0.000 1.127 392 M CA -0.511 54.784 55.300 -0.009 0.000 0.913 392 M CB 3.409 36.021 32.600 0.019 0.000 1.689 392 M HN 0.158 8.437 8.290 -0.018 0.000 0.445 393 I N 0.562 121.116 120.570 -0.026 0.000 2.647 393 I HA 0.647 4.928 4.170 -0.032 -0.130 0.295 393 I C -1.561 174.516 176.117 -0.066 0.000 1.078 393 I CA -1.869 59.405 61.300 -0.042 0.000 1.048 393 I CB 3.084 41.047 38.000 -0.061 0.000 1.239 393 I HN 0.829 9.020 8.210 -0.031 0.000 0.421 394 R N 2.976 123.422 120.500 -0.090 0.000 2.651 394 R HA 0.703 5.059 4.340 -0.186 -0.128 0.278 394 R C -2.175 174.031 176.300 -0.156 0.000 1.010 394 R CA -1.979 54.009 56.100 -0.186 0.000 0.896 394 R CB 4.515 34.577 30.300 -0.396 0.000 1.211 394 R HN 0.601 8.834 8.270 -0.062 0.000 0.456 395 K N 1.793 122.082 120.400 -0.184 0.000 2.498 395 K HA 0.974 5.424 4.320 -0.097 -0.188 0.254 395 K C -1.980 174.497 176.600 -0.204 0.000 0.933 395 K CA -1.985 54.209 56.287 -0.155 0.000 0.806 395 K CB 4.822 37.227 32.500 -0.158 0.000 1.301 395 K HN 0.662 8.781 8.250 -0.217 0.000 0.432 396 G N 1.841 110.564 108.800 -0.129 0.000 2.435 396 G HA2 0.351 4.176 3.960 -0.212 0.000 0.296 396 G HA3 0.351 4.334 3.960 -0.090 -0.078 0.296 396 G C -2.265 172.624 174.900 -0.017 0.000 1.240 396 G CA 0.511 45.542 45.100 -0.115 0.000 0.872 396 G HN 0.135 8.385 8.290 -0.066 0.000 0.480 397 S N 0.954 116.668 115.700 0.023 0.000 2.584 397 S HA 0.119 4.609 4.470 0.033 0.000 0.270 397 S C 1.400 176.011 174.600 0.019 0.000 1.346 397 S CA 1.115 59.333 58.200 0.031 0.000 1.018 397 S CB 1.015 64.240 63.200 0.042 0.000 0.899 397 S HN -0.117 8.217 8.310 0.040 0.000 0.542 398 V N 4.702 124.614 119.914 -0.004 0.000 2.287 398 V HA -0.454 3.669 4.120 0.006 0.000 0.248 398 V C 1.287 177.286 176.094 -0.159 0.000 1.053 398 V CA 4.127 66.385 62.300 -0.069 0.000 1.027 398 V CB -0.899 30.865 31.823 -0.099 0.000 0.646 398 V HN 0.956 9.146 8.190 0.001 0.000 0.447 399 D N -0.165 120.167 120.400 -0.113 0.000 2.144 399 D HA -0.184 4.361 4.640 -0.158 0.000 0.199 399 D C 2.361 178.638 176.300 -0.037 0.000 0.984 399 D CA 3.372 57.312 54.000 -0.100 0.000 0.834 399 D CB -0.988 39.778 40.800 -0.057 0.000 0.955 399 D HN 0.235 8.560 8.370 -0.075 0.000 0.465 400 A N -0.310 122.511 122.820 0.002 0.000 1.877 400 A HA -0.264 4.085 4.320 0.048 0.000 0.216 400 A C 2.119 179.752 177.584 0.081 0.000 1.186 400 A CA 2.975 55.038 52.037 0.043 0.000 0.620 400 A CB -0.374 18.653 19.000 0.045 0.000 0.822 400 A HN -0.102 7.949 8.150 -0.002 0.098 0.443 401 I N -1.353 119.277 120.570 0.100 0.000 2.315 401 I HA -0.369 3.917 4.170 0.193 0.000 0.248 401 I C 1.800 178.087 176.117 0.283 0.000 1.117 401 I CA 1.513 62.943 61.300 0.216 0.000 1.404 401 I CB -1.847 36.335 38.000 0.303 0.000 1.071 401 I HN 0.592 8.729 8.210 0.070 0.115 0.419 402 R N 0.218 120.806 120.500 0.147 0.000 2.091 402 R HA -0.490 4.077 4.340 0.379 0.000 0.238 402 R C 2.224 178.588 176.300 0.107 0.000 1.136 402 R CA 4.177 60.341 56.100 0.107 0.000 0.959 402 R CB -0.107 30.060 30.300 -0.221 0.000 0.856 402 R HN 0.083 8.353 8.270 -0.000 0.000 0.437 403 R N -2.972 117.576 120.500 0.080 0.000 2.092 403 R HA -0.319 4.054 4.340 0.054 0.000 0.231 403 R C 2.426 178.795 176.300 0.115 0.000 1.119 403 R CA 3.487 59.635 56.100 0.079 0.000 0.970 403 R CB -0.321 30.020 30.300 0.067 0.000 0.864 403 R HN -0.445 7.855 8.270 0.059 0.004 0.440 404 H N 0.648 119.752 119.070 0.057 0.000 2.353 404 H HA -0.234 4.348 4.556 0.042 0.000 0.300 404 H C 2.064 177.426 175.328 0.057 0.000 1.090 404 H CA 3.416 59.496 56.048 0.052 0.000 1.327 404 H CB -0.107 29.686 29.762 0.052 0.000 1.383 404 H HN -0.520 7.828 8.280 0.255 0.085 0.508 405 V N -0.263 119.685 119.914 0.057 0.000 2.295 405 V HA -0.558 3.513 4.120 -0.082 0.000 0.246 405 V C 1.984 178.069 176.094 -0.015 0.000 1.049 405 V CA 4.681 66.981 62.300 -0.001 0.000 1.024 405 V CB -0.440 31.452 31.823 0.116 0.000 0.648 405 V HN 0.188 8.496 8.190 0.198 0.000 0.447 406 E N -0.395 119.823 120.200 0.031 0.000 2.110 406 E HA -0.287 4.096 4.350 0.054 0.000 0.193 406 E C 2.361 178.957 176.600 -0.008 0.000 0.988 406 E CA 2.484 58.904 56.400 0.033 0.000 0.804 406 E CB -0.743 28.986 29.700 0.049 0.000 0.745 406 E HN -0.349 8.049 8.360 0.063 0.000 0.458 407 A N -1.029 121.767 122.820 -0.040 0.000 1.898 407 A HA -0.203 4.103 4.320 -0.023 0.000 0.216 407 A C 1.882 179.416 177.584 -0.083 0.000 1.181 407 A CA 2.712 54.717 52.037 -0.054 0.000 0.620 407 A CB -0.433 18.531 19.000 -0.060 0.000 0.819 407 A HN -0.217 7.895 8.150 -0.042 0.014 0.442 408 N N -2.353 116.257 118.700 -0.150 0.000 2.381 408 N HA -0.087 4.590 4.740 -0.105 0.000 0.182 408 N C 1.104 176.579 175.510 -0.059 0.000 1.025 408 N CA 0.555 53.530 53.050 -0.124 0.000 0.888 408 N CB 0.369 38.742 38.487 -0.190 0.000 0.965 408 N HN -0.392 7.861 8.380 -0.212 0.000 0.438 409 G N -3.931 104.847 108.800 -0.037 0.000 2.131 409 G HA2 -0.273 3.772 3.960 0.010 0.000 0.201 409 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.201 409 G C -0.423 174.487 174.900 0.018 0.000 1.000 409 G CA -0.204 44.895 45.100 -0.003 0.000 0.680 409 G HN -0.129 8.043 8.290 -0.045 0.090 0.514 410 G N -0.811 108.000 108.800 0.020 0.000 2.532 410 G HA2 0.176 4.165 3.960 0.050 0.000 0.291 410 G HA3 0.176 4.334 3.960 0.026 -0.182 0.291 410 G C -2.727 172.259 174.900 0.144 0.000 1.349 410 G CA -1.688 43.444 45.100 0.053 0.000 1.038 410 G HN 0.273 8.448 8.290 -0.006 0.112 0.518 411 H N -1.846 117.237 119.070 0.022 0.000 2.961 411 H HA 0.392 5.004 4.556 0.094 0.000 0.371 411 H C -1.639 173.739 175.328 0.084 0.000 1.190 411 H CA -0.827 55.261 56.048 0.066 0.000 1.138 411 H CB 3.653 33.441 29.762 0.042 0.000 1.816 411 H HN -0.034 8.325 8.280 0.131 0.000 0.551 412 F N 4.474 124.022 119.950 -0.670 0.000 2.375 412 F HA 0.218 4.636 4.527 -0.182 0.000 0.362 412 F C -2.392 173.197 175.800 -0.352 0.000 1.129 412 F CA -3.146 54.630 58.000 -0.374 0.000 1.154 412 F CB 0.846 39.671 39.000 -0.291 0.000 1.205 412 F HN 0.366 8.191 8.300 -0.791 0.000 0.513 413 P HA 0.064 4.544 4.420 0.100 0.000 0.266 413 P C 0.547 177.899 177.300 0.086 0.000 1.195 413 P CA -0.455 62.641 63.100 -0.007 0.000 0.768 413 P CB 0.990 32.647 31.700 -0.071 0.000 0.838 414 T N 3.000 117.621 114.554 0.112 0.000 2.720 414 T HA -0.425 4.006 4.350 0.136 0.000 0.268 414 T C 1.505 176.263 174.700 0.097 0.000 1.037 414 T CA 4.336 66.505 62.100 0.115 0.000 1.144 414 T CB 0.029 68.954 68.868 0.095 0.000 0.864 414 T HN 0.500 8.812 8.240 0.120 0.000 0.444 415 D N 0.833 121.271 120.400 0.064 0.000 2.123 415 D HA -0.232 4.643 4.640 0.049 -0.206 0.196 415 D C 2.347 178.683 176.300 0.061 0.000 0.992 415 D CA 3.644 57.674 54.000 0.049 0.000 0.833 415 D CB -0.613 40.203 40.800 0.026 0.000 0.954 415 D HN 0.073 8.476 8.370 0.055 0.000 0.455 416 V N -0.254 119.689 119.914 0.049 0.000 2.358 416 V HA -0.387 3.761 4.120 0.047 0.000 0.246 416 V C 1.450 177.707 176.094 0.271 0.000 1.047 416 V CA 4.864 67.206 62.300 0.069 0.000 1.035 416 V CB 0.080 31.793 31.823 -0.182 0.000 0.658 416 V HN -0.798 7.395 8.190 0.015 0.006 0.452 417 D N -0.616 120.009 120.400 0.374 0.000 2.144 417 D HA -0.326 4.487 4.640 0.288 0.000 0.199 417 D C 2.086 178.461 176.300 0.125 0.000 0.984 417 D CA 3.247 57.408 54.000 0.268 0.000 0.834 417 D CB -0.087 40.820 40.800 0.179 0.000 0.955 417 D HN -0.503 7.989 8.370 0.327 0.074 0.465 418 Q N -1.047 118.815 119.800 0.104 0.000 2.084 418 Q HA -0.364 4.006 4.340 0.049 0.000 0.202 418 Q C 2.738 178.775 176.000 0.060 0.000 0.978 418 Q CA 3.224 59.065 55.803 0.064 0.000 0.844 418 Q CB 0.076 28.847 28.738 0.054 0.000 0.898 418 Q HN 0.061 8.308 8.270 0.116 0.092 0.426 419 K N 0.022 120.466 120.400 0.073 0.000 2.097 419 K HA -0.250 4.096 4.320 0.045 0.000 0.206 419 K C 2.635 179.275 176.600 0.067 0.000 1.049 419 K CA 3.250 59.574 56.287 0.062 0.000 0.933 419 K CB -0.066 32.474 32.500 0.066 0.000 0.717 419 K HN -0.262 7.962 8.250 0.086 0.078 0.442 420 V N 0.484 120.453 119.914 0.092 0.000 2.343 420 V HA -0.524 3.642 4.120 0.077 0.000 0.247 420 V C 1.566 177.685 176.094 0.042 0.000 1.051 420 V CA 4.484 66.830 62.300 0.077 0.000 1.036 420 V CB -0.110 31.770 31.823 0.096 0.000 0.654 420 V HN -0.095 8.157 8.190 0.123 0.012 0.451 421 D N -0.218 120.204 120.400 0.035 0.000 2.123 421 D HA -0.211 4.435 4.640 0.011 0.000 0.200 421 D C 2.509 178.821 176.300 0.019 0.000 0.976 421 D CA 3.653 57.664 54.000 0.019 0.000 0.831 421 D CB -0.474 40.336 40.800 0.016 0.000 0.974 421 D HN -0.405 7.993 8.370 0.047 0.000 0.469 422 Q N -0.362 119.452 119.800 0.023 0.000 2.167 422 Q HA -0.276 4.072 4.340 0.013 0.000 0.202 422 Q C 2.828 178.838 176.000 0.015 0.000 0.970 422 Q CA 2.901 58.714 55.803 0.017 0.000 0.855 422 Q CB 0.100 28.848 28.738 0.018 0.000 0.911 422 Q HN -0.123 8.165 8.270 0.030 0.000 0.438 423 V N -0.015 119.912 119.914 0.022 0.000 2.343 423 V HA -0.401 3.880 4.120 0.016 -0.151 0.247 423 V C 1.835 177.939 176.094 0.017 0.000 1.051 423 V CA 4.003 66.316 62.300 0.021 0.000 1.036 423 V CB -0.597 31.246 31.823 0.033 0.000 0.654 423 V HN -0.258 7.836 8.190 0.029 0.113 0.451 424 A N -0.239 122.591 122.820 0.017 0.000 1.873 424 A HA -0.014 4.545 4.320 0.014 -0.231 0.215 424 A C 2.992 180.581 177.584 0.009 0.000 1.186 424 A CA 2.549 54.594 52.037 0.013 0.000 0.616 424 A CB -0.238 18.767 19.000 0.010 0.000 0.823 424 A HN -0.381 7.692 8.150 0.019 0.089 0.442 425 R N -1.371 119.134 120.500 0.008 0.000 2.211 425 R HA -0.338 4.005 4.340 0.005 0.000 0.240 425 R C 2.309 178.612 176.300 0.005 0.000 1.144 425 R CA 2.648 58.752 56.100 0.006 0.000 0.992 425 R CB -0.174 30.130 30.300 0.006 0.000 0.869 425 R HN 0.538 8.702 8.270 0.010 0.112 0.462 426 Q N -3.357 116.446 119.800 0.006 0.000 2.360 426 Q HA 0.024 4.365 4.340 0.001 0.000 0.202 426 Q C 0.438 176.441 176.000 0.004 0.000 0.915 426 Q CA -0.029 55.776 55.803 0.003 0.000 0.943 426 Q CB 0.251 28.990 28.738 0.001 0.000 1.064 426 Q HN -0.435 7.677 8.270 0.008 0.163 0.511 427 G N -1.961 106.843 108.800 0.006 0.000 2.141 427 G HA2 -0.398 3.567 3.960 0.007 0.000 0.242 427 G HA3 -0.398 3.566 3.960 0.006 0.000 0.242 427 G C -1.183 173.723 174.900 0.010 0.000 0.982 427 G CA -0.010 45.095 45.100 0.007 0.000 0.662 427 G HN 0.337 8.412 8.290 0.007 0.219 0.527 428 A N -1.243 121.584 122.820 0.012 0.000 2.294 428 A HA 0.630 5.091 4.320 0.018 -0.130 0.330 428 A C -1.653 175.944 177.584 0.022 0.000 1.133 428 A CA -1.845 50.203 52.037 0.018 0.000 0.836 428 A CB 2.623 21.634 19.000 0.017 0.000 1.190 428 A HN -0.325 7.783 8.150 0.011 0.049 0.492 429 T N 2.537 117.108 114.554 0.028 0.000 2.747 429 T HA 0.311 4.677 4.350 0.027 0.000 0.301 429 T C -2.297 172.425 174.700 0.038 0.000 0.952 429 T CA -1.961 60.158 62.100 0.032 0.000 0.983 429 T CB 0.172 69.062 68.868 0.036 0.000 0.930 429 T HN -0.144 8.113 8.240 0.030 0.000 0.494 430 P HA 0.344 5.057 4.420 0.052 -0.261 0.280 430 P C -1.358 175.972 177.300 0.050 0.000 1.300 430 P CA -0.770 62.358 63.100 0.047 0.000 0.785 430 P CB 0.232 31.959 31.700 0.046 0.000 0.874 431 L N 4.078 125.333 121.223 0.053 0.000 2.416 431 L HA 0.226 4.670 4.340 0.039 -0.080 0.262 431 L C -0.443 176.469 176.870 0.070 0.000 1.093 431 L CA -0.729 54.138 54.840 0.044 0.000 0.801 431 L CB 2.106 44.176 42.059 0.019 0.000 1.191 431 L HN 0.626 8.785 8.230 0.057 0.105 0.459 432 V N -0.464 119.497 119.914 0.079 0.000 2.604 432 V HA 0.299 4.487 4.120 0.114 0.000 0.305 432 V C -1.515 174.612 176.094 0.055 0.000 1.043 432 V CA -0.619 61.753 62.300 0.121 0.000 0.888 432 V CB 2.927 34.921 31.823 0.284 0.000 0.995 432 V HN 0.177 8.400 8.190 0.054 0.000 0.429 433 V N 5.596 125.522 119.914 0.020 0.000 2.555 433 V HA 0.619 4.863 4.120 -0.036 -0.146 0.302 433 V C -0.882 175.189 176.094 -0.038 0.000 1.038 433 V CA -2.214 60.071 62.300 -0.024 0.000 0.887 433 V CB 1.987 33.786 31.823 -0.039 0.000 0.991 433 V HN 0.421 8.626 8.190 0.026 0.000 0.434 434 V N 0.206 120.101 119.914 -0.032 0.000 3.074 434 V HA 0.880 5.137 4.120 -0.063 -0.175 0.314 434 V C -2.026 174.057 176.094 -0.019 0.000 1.117 434 V CA -3.413 58.870 62.300 -0.028 0.000 1.014 434 V CB 3.957 35.798 31.823 0.031 0.000 1.057 434 V HN 0.995 9.164 8.190 -0.036 0.000 0.438 435 E N 1.216 121.405 120.200 -0.020 0.000 2.165 435 E HA 0.534 5.013 4.350 -0.009 -0.135 0.266 435 E C 0.547 177.154 176.600 0.012 0.000 0.889 435 E CA -2.001 54.392 56.400 -0.011 0.000 0.756 435 E CB 3.104 32.785 29.700 -0.032 0.000 1.131 435 E HN 0.365 8.707 8.360 -0.030 0.000 0.411 436 G N 8.817 117.641 108.800 0.040 0.000 2.675 436 G HA2 -0.378 3.619 3.960 0.061 0.000 0.312 436 G HA3 -0.378 3.591 3.960 0.014 0.000 0.312 436 G C -0.216 174.720 174.900 0.060 0.000 1.186 436 G CA 1.806 46.934 45.100 0.046 0.000 0.965 436 G HN 0.297 8.613 8.290 0.044 0.000 0.548 437 S N 4.324 120.026 115.700 0.003 0.000 2.650 437 S HA 0.079 4.523 4.470 -0.044 0.000 0.240 437 S C -0.837 173.758 174.600 -0.010 0.000 1.007 437 S CA -0.101 58.083 58.200 -0.027 0.000 0.984 437 S CB 1.608 64.770 63.200 -0.062 0.000 0.910 437 S HN 0.006 8.312 8.310 -0.006 0.000 0.509 438 R N -0.555 119.933 120.500 -0.020 0.000 2.637 438 R HA 0.445 4.732 4.340 -0.087 0.000 0.291 438 R C -2.265 173.969 176.300 -0.111 0.000 0.963 438 R CA -1.622 54.436 56.100 -0.069 0.000 0.901 438 R CB 2.929 33.197 30.300 -0.053 0.000 1.160 438 R HN -0.451 7.760 8.270 -0.008 0.054 0.457 439 V N 3.263 123.038 119.914 -0.231 0.000 2.508 439 V HA -0.173 3.967 4.120 -0.176 -0.126 0.281 439 V C 0.102 176.093 176.094 -0.172 0.000 1.041 439 V CA 1.033 63.174 62.300 -0.265 0.000 1.016 439 V CB -0.438 31.016 31.823 -0.614 0.000 0.984 439 V HN 0.612 8.618 8.190 -0.306 0.000 0.478 440 L N 2.411 123.570 121.223 -0.107 0.000 2.307 440 L HA 0.223 4.520 4.340 -0.070 0.000 0.211 440 L C -0.215 176.628 176.870 -0.046 0.000 1.099 440 L CA 0.842 55.639 54.840 -0.072 0.000 0.816 440 L CB 0.454 42.476 42.059 -0.062 0.000 0.952 440 L HN 0.640 8.702 8.230 -0.093 0.113 0.455 441 G N -3.852 104.924 108.800 -0.039 0.000 2.441 441 G HA2 0.374 4.338 3.960 0.010 0.000 0.294 441 G HA3 0.374 4.417 3.960 0.056 -0.050 0.294 441 G C -3.412 171.512 174.900 0.041 0.000 1.393 441 G CA 0.733 45.843 45.100 0.017 0.000 0.796 441 G HN -0.692 7.563 8.290 -0.058 0.000 0.494 442 V N -1.114 118.850 119.914 0.083 0.000 2.864 442 V HA 0.716 5.006 4.120 0.097 -0.112 0.314 442 V C -1.693 174.474 176.094 0.122 0.000 1.073 442 V CA -1.449 60.910 62.300 0.100 0.000 0.956 442 V CB 4.178 36.062 31.823 0.102 0.000 1.023 442 V HN 0.941 9.077 8.190 0.095 0.111 0.435 443 I N 3.123 123.759 120.570 0.110 0.000 2.436 443 I HA 0.453 4.847 4.170 0.178 -0.117 0.289 443 I C -1.751 174.419 176.117 0.088 0.000 1.010 443 I CA -3.145 58.232 61.300 0.129 0.000 1.098 443 I CB 1.468 39.538 38.000 0.117 0.000 1.266 443 I HN 1.008 9.159 8.210 0.093 0.114 0.434 444 A N 7.725 130.590 122.820 0.076 0.000 2.260 444 A HA 0.307 4.760 4.320 0.046 -0.106 0.314 444 A C -2.149 175.464 177.584 0.048 0.000 1.257 444 A CA -1.570 50.496 52.037 0.048 0.000 0.871 444 A CB 1.270 20.285 19.000 0.025 0.000 1.166 444 A HN 1.071 9.272 8.150 0.084 0.000 0.522 445 L N 4.769 126.019 121.223 0.045 0.000 2.309 445 L HA 0.394 4.946 4.340 0.050 -0.182 0.282 445 L C -0.440 176.449 176.870 0.032 0.000 1.036 445 L CA -1.031 53.835 54.840 0.044 0.000 0.806 445 L CB 2.120 44.208 42.059 0.047 0.000 1.220 445 L HN -0.017 8.186 8.230 0.042 0.052 0.429 446 K N 2.492 122.909 120.400 0.028 0.000 2.144 446 K HA 0.101 4.431 4.320 0.016 0.000 0.270 446 K C -1.612 175.001 176.600 0.022 0.000 1.005 446 K CA -0.793 55.506 56.287 0.020 0.000 0.932 446 K CB 2.436 34.946 32.500 0.015 0.000 1.021 446 K HN 0.178 8.447 8.250 0.032 0.000 0.462 447 D N 3.721 124.131 120.400 0.018 0.000 2.280 447 D HA 0.128 4.888 4.640 0.021 -0.107 0.243 447 D C 0.122 176.430 176.300 0.015 0.000 1.129 447 D CA -1.374 52.636 54.000 0.018 0.000 0.848 447 D CB -0.280 40.529 40.800 0.015 0.000 1.107 447 D HN 0.033 8.412 8.370 0.015 0.000 0.471 448 I N 2.151 122.731 120.570 0.016 0.000 2.151 448 I HA -0.334 3.844 4.170 0.013 0.000 0.243 448 I C 0.134 176.257 176.117 0.010 0.000 1.080 448 I CA 2.156 63.464 61.300 0.013 0.000 1.339 448 I CB 0.195 38.203 38.000 0.014 0.000 1.039 448 I HN 0.378 8.498 8.210 0.019 0.102 0.409 449 V N -1.040 118.880 119.914 0.010 0.000 2.427 449 V HA 0.023 4.146 4.120 0.006 0.000 0.286 449 V C -1.339 174.759 176.094 0.007 0.000 1.034 449 V CA -0.812 61.492 62.300 0.007 0.000 0.893 449 V CB 0.781 32.608 31.823 0.007 0.000 0.982 449 V HN -0.437 7.760 8.190 0.012 0.000 0.452 450 K N 6.191 126.595 120.400 0.006 0.000 2.535 450 K HA 0.150 4.473 4.320 0.006 0.000 0.251 450 K C -0.501 176.101 176.600 0.004 0.000 0.942 450 K CA -0.613 55.677 56.287 0.005 0.000 0.798 450 K CB 2.216 34.719 32.500 0.005 0.000 1.267 450 K HN 0.164 8.417 8.250 0.005 0.000 0.434 451 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 3.961 3.960 0.002 0.000 0.244 451 G CA 0.000 45.101 45.100 0.002 0.000 0.502 451 G HN 0.000 8.292 8.290 0.004 0.000 0.925