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 1u7q_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 4.721 4.740 -0.032 0.000 0.220 316 N C 0.000 175.496 175.510 -0.024 0.000 1.280 316 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 316 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 317 R N -0.259 120.224 120.500 -0.029 0.000 2.740 317 R HA 0.300 4.632 4.340 -0.013 0.000 0.282 317 R C -1.948 174.340 176.300 -0.020 0.000 0.969 317 R CA -1.000 55.088 56.100 -0.021 0.000 0.918 317 R CB 2.538 32.825 30.300 -0.022 0.000 1.175 317 R HN -0.256 7.991 8.270 -0.039 0.000 0.464 318 Q N -0.174 119.622 119.800 -0.008 0.000 2.365 318 Q HA 0.434 4.767 4.340 -0.012 0.000 0.269 318 Q C -1.238 174.770 176.000 0.014 0.000 1.061 318 Q CA -2.451 53.351 55.803 -0.002 0.000 0.816 318 Q CB 3.970 32.710 28.738 0.002 0.000 1.325 318 Q HN -0.087 8.181 8.270 -0.002 0.000 0.446 319 A N 2.759 125.589 122.820 0.017 0.000 2.511 319 A HA -0.200 4.149 4.320 0.050 0.000 0.242 319 A C -0.244 177.390 177.584 0.084 0.000 1.069 319 A CA 1.043 53.108 52.037 0.048 0.000 0.763 319 A CB 0.153 19.171 19.000 0.030 0.000 1.001 319 A HN 0.612 8.764 8.150 0.003 0.000 0.498 320 S N 2.652 118.421 115.700 0.115 0.000 2.830 320 S HA 0.302 4.835 4.470 0.104 0.000 0.249 320 S C -0.180 174.533 174.600 0.189 0.000 1.084 320 S CA 1.057 59.329 58.200 0.120 0.000 0.852 320 S CB 3.077 66.322 63.200 0.076 0.000 0.802 320 S HN 0.166 8.547 8.310 0.118 0.000 0.481 321 E N -0.682 119.652 120.200 0.224 0.000 2.392 321 E HA 0.252 4.797 4.350 0.325 0.000 0.279 321 E C -2.719 174.067 176.600 0.311 0.000 0.964 321 E CA -0.339 56.210 56.400 0.248 0.000 0.777 321 E CB 4.853 34.612 29.700 0.098 0.000 1.249 321 E HN -0.704 7.769 8.360 0.189 0.000 0.449 322 F N -1.312 118.680 119.950 0.070 0.000 2.578 322 F HA 0.799 5.415 4.527 0.001 -0.088 0.311 322 F C -1.779 173.983 175.800 -0.064 0.000 1.094 322 F CA -1.813 56.180 58.000 -0.011 0.000 0.923 322 F CB 2.939 41.917 39.000 -0.036 0.000 1.230 322 F HN -0.248 7.741 8.300 -0.518 0.000 0.450 323 I N 1.975 122.560 120.570 0.025 0.000 2.493 323 I HA 0.454 4.523 4.170 -0.168 0.000 0.298 323 I C -2.402 173.718 176.117 0.005 0.000 0.998 323 I CA -3.761 57.505 61.300 -0.057 0.000 1.137 323 I CB 3.216 41.205 38.000 -0.019 0.000 1.310 323 I HN 0.536 8.810 8.210 0.106 0.000 0.445 324 P HA 0.156 4.729 4.420 0.031 -0.134 0.275 324 P C -1.328 175.985 177.300 0.023 0.000 1.227 324 P CA -1.246 61.856 63.100 0.003 0.000 0.781 324 P CB 0.311 31.996 31.700 -0.026 0.000 0.906 325 A N 2.400 125.244 122.820 0.040 0.000 2.386 325 A HA -0.103 4.253 4.320 0.060 0.000 0.248 325 A C -0.674 176.934 177.584 0.040 0.000 1.082 325 A CA -0.396 51.673 52.037 0.053 0.000 0.789 325 A CB 0.844 19.887 19.000 0.073 0.000 1.025 325 A HN 0.485 8.566 8.150 0.042 0.093 0.490 326 Q N 1.433 121.258 119.800 0.042 0.000 2.263 326 Q HA -0.226 4.126 4.340 0.020 0.000 0.289 326 Q C 1.015 177.030 176.000 0.025 0.000 1.061 326 Q CA 2.010 57.830 55.803 0.027 0.000 0.927 326 Q CB -0.131 28.622 28.738 0.026 0.000 1.154 326 Q HN 0.208 8.510 8.270 0.054 0.000 0.378 327 G N 4.677 113.487 108.800 0.017 0.000 2.179 327 G HA2 -0.198 3.769 3.960 0.012 0.000 0.220 327 G HA3 -0.198 3.773 3.960 0.019 0.000 0.220 327 G C -1.714 173.195 174.900 0.015 0.000 0.990 327 G CA -0.159 44.951 45.100 0.016 0.000 0.646 327 G HN 0.407 8.705 8.290 0.013 0.000 0.517 328 V N -0.360 119.563 119.914 0.014 0.000 2.760 328 V HA 0.194 4.320 4.120 0.011 0.000 0.309 328 V C -1.456 174.638 176.094 0.000 0.000 1.077 328 V CA -2.223 60.084 62.300 0.011 0.000 0.910 328 V CB 2.602 34.436 31.823 0.018 0.000 1.008 328 V HN -0.568 7.577 8.190 0.015 0.053 0.424 329 D N 5.486 125.884 120.400 -0.004 0.000 2.362 329 D HA 0.013 4.637 4.640 -0.027 0.000 0.242 329 D C 0.517 176.787 176.300 -0.049 0.000 1.132 329 D CA -0.532 53.455 54.000 -0.022 0.000 0.907 329 D CB 1.605 42.401 40.800 -0.007 0.000 1.195 329 D HN 0.088 8.460 8.370 0.003 0.000 0.429 330 E N 3.388 123.510 120.200 -0.130 0.000 2.077 330 E HA -0.418 3.858 4.350 -0.123 0.000 0.193 330 E C 1.734 178.241 176.600 -0.156 0.000 0.989 330 E CA 4.048 60.297 56.400 -0.252 0.000 0.800 330 E CB 0.167 29.489 29.700 -0.630 0.000 0.746 330 E HN 0.410 8.692 8.360 -0.130 0.000 0.452 331 K N -1.724 118.578 120.400 -0.164 0.000 2.063 331 K HA -0.285 4.089 4.320 0.090 0.000 0.208 331 K C 1.950 178.581 176.600 0.051 0.000 1.048 331 K CA 3.687 59.988 56.287 0.022 0.000 0.928 331 K CB -0.692 31.859 32.500 0.085 0.000 0.713 331 K HN 0.089 8.241 8.250 -0.163 0.000 0.442 332 T N 0.940 115.508 114.554 0.023 0.000 2.720 332 T HA -0.370 3.991 4.350 0.018 0.000 0.268 332 T C 1.751 176.457 174.700 0.011 0.000 1.037 332 T CA 4.511 66.621 62.100 0.017 0.000 1.144 332 T CB -0.339 68.536 68.868 0.012 0.000 0.864 332 T HN -0.162 8.008 8.240 0.006 0.074 0.444 333 L N 0.814 122.054 121.223 0.029 0.000 2.079 333 L HA -0.327 4.017 4.340 0.006 0.000 0.210 333 L C 0.683 177.505 176.870 -0.080 0.000 1.081 333 L CA 3.039 57.895 54.840 0.027 0.000 0.752 333 L CB -0.726 41.407 42.059 0.124 0.000 0.896 333 L HN -0.237 7.924 8.230 0.032 0.087 0.433 334 A N -1.005 121.760 122.820 -0.091 0.000 1.898 334 A HA -0.414 3.349 4.320 -0.927 0.000 0.216 334 A C 1.915 179.378 177.584 -0.203 0.000 1.181 334 A CA 3.328 55.109 52.037 -0.427 0.000 0.620 334 A CB -0.686 18.213 19.000 -0.168 0.000 0.819 334 A HN 0.451 8.559 8.150 0.110 0.108 0.442 335 D N -0.418 119.938 120.400 -0.073 0.000 2.097 335 D HA -0.299 4.320 4.640 -0.034 0.000 0.195 335 D C 2.131 178.400 176.300 -0.051 0.000 0.989 335 D CA 3.192 57.168 54.000 -0.041 0.000 0.827 335 D CB -0.518 40.279 40.800 -0.006 0.000 0.966 335 D HN -0.174 8.178 8.370 -0.030 0.000 0.456 336 A N -1.387 121.403 122.820 -0.050 0.000 1.969 336 A HA -0.152 4.150 4.320 -0.031 0.000 0.218 336 A C 1.911 179.455 177.584 -0.067 0.000 1.169 336 A CA 2.787 54.798 52.037 -0.044 0.000 0.635 336 A CB -0.749 18.232 19.000 -0.032 0.000 0.810 336 A HN -0.377 7.746 8.150 -0.045 0.000 0.445 337 A N -1.754 120.995 122.820 -0.118 0.000 1.940 337 A HA -0.437 3.814 4.320 -0.115 0.000 0.219 337 A C 1.979 179.494 177.584 -0.114 0.000 1.176 337 A CA 2.766 54.711 52.037 -0.154 0.000 0.631 337 A CB -0.801 18.006 19.000 -0.321 0.000 0.814 337 A HN 0.138 7.998 8.150 -0.139 0.206 0.446 338 Q N -2.445 117.295 119.800 -0.101 0.000 1.994 338 Q HA -0.210 4.093 4.340 -0.061 0.000 0.198 338 Q C 2.901 178.900 176.000 -0.002 0.000 0.976 338 Q CA 2.658 58.429 55.803 -0.053 0.000 0.828 338 Q CB 0.668 29.381 28.738 -0.043 0.000 0.894 338 Q HN -0.515 7.556 8.270 -0.114 0.130 0.432 339 L N -4.383 116.845 121.223 0.007 0.000 2.141 339 L HA -0.184 4.215 4.340 0.098 0.000 0.209 339 L C 2.417 179.324 176.870 0.062 0.000 1.094 339 L CA 3.019 57.890 54.840 0.051 0.000 0.763 339 L CB -0.784 41.285 42.059 0.017 0.000 0.908 339 L HN -0.340 7.883 8.230 -0.012 0.000 0.437 340 A N -2.141 120.692 122.820 0.022 0.000 2.067 340 A HA -0.112 4.309 4.320 0.034 -0.081 0.219 340 A C 0.751 178.366 177.584 0.052 0.000 1.158 340 A CA 2.224 54.277 52.037 0.027 0.000 0.661 340 A CB -0.084 18.910 19.000 -0.011 0.000 0.801 340 A HN 0.247 8.381 8.150 -0.004 0.014 0.452 341 S N -4.283 111.438 115.700 0.036 0.000 2.568 341 S HA 0.086 4.614 4.470 0.039 -0.035 0.232 341 S C 0.381 175.001 174.600 0.032 0.000 0.975 341 S CA -0.262 57.953 58.200 0.025 0.000 0.949 341 S CB 0.479 63.668 63.200 -0.018 0.000 0.829 341 S HN -0.502 7.630 8.310 0.019 0.189 0.479 342 L N 0.206 121.474 121.223 0.076 0.000 2.056 342 L HA -0.238 4.105 4.340 0.004 0.000 0.207 342 L C 1.014 177.868 176.870 -0.026 0.000 1.078 342 L CA 2.340 57.206 54.840 0.042 0.000 0.749 342 L CB -0.036 42.131 42.059 0.179 0.000 0.901 342 L HN -0.812 7.323 8.230 0.115 0.164 0.433 343 A N -5.542 117.304 122.820 0.043 0.000 2.308 343 A HA 0.103 4.362 4.320 -0.101 0.000 0.217 343 A C -0.964 176.645 177.584 0.042 0.000 1.216 343 A CA -0.457 51.582 52.037 0.003 0.000 0.864 343 A CB 0.470 19.537 19.000 0.112 0.000 0.902 343 A HN 0.135 8.370 8.150 0.142 0.000 0.499 344 D N -2.194 118.236 120.400 0.050 0.000 2.458 344 D HA -0.184 4.530 4.640 0.124 0.000 0.243 344 D C 0.233 176.526 176.300 -0.013 0.000 1.146 344 D CA -0.163 53.864 54.000 0.045 0.000 0.877 344 D CB 0.153 40.957 40.800 0.006 0.000 1.176 344 D HN -0.246 7.978 8.370 0.045 0.173 0.461 345 E N -0.009 120.185 120.200 -0.011 0.000 2.463 345 E HA -0.019 4.309 4.350 -0.036 0.000 0.193 345 E C -0.263 176.289 176.600 -0.081 0.000 1.041 345 E CA -0.228 56.151 56.400 -0.035 0.000 0.879 345 E CB 0.034 29.734 29.700 0.000 0.000 0.997 345 E HN 0.216 8.595 8.360 0.033 0.000 0.478 346 T N -1.197 113.269 114.554 -0.147 0.000 2.899 346 T HA 0.156 4.402 4.350 -0.173 0.000 0.295 346 T C 0.027 174.653 174.700 -0.123 0.000 1.033 346 T CA -2.235 59.752 62.100 -0.189 0.000 1.084 346 T CB 0.598 69.266 68.868 -0.333 0.000 0.979 346 T HN -0.646 7.420 8.240 -0.159 0.079 0.532 347 P HA -0.207 4.176 4.420 -0.061 0.000 0.216 347 P C 1.299 178.555 177.300 -0.073 0.000 1.150 347 P CA 2.207 65.263 63.100 -0.074 0.000 0.837 347 P CB 0.110 31.772 31.700 -0.063 0.000 0.786 348 E N -2.056 118.090 120.200 -0.092 0.000 2.204 348 E HA -0.256 4.176 4.350 -0.057 -0.116 0.195 348 E C 2.415 178.969 176.600 -0.077 0.000 0.990 348 E CA 2.670 59.023 56.400 -0.079 0.000 0.821 348 E CB -0.603 29.038 29.700 -0.097 0.000 0.750 348 E HN 0.290 8.572 8.360 -0.115 0.009 0.477 349 G N -1.515 107.230 108.800 -0.093 0.000 2.442 349 G HA2 -0.305 3.728 3.960 -0.067 0.000 0.219 349 G HA3 -0.305 3.749 3.960 -0.074 -0.139 0.219 349 G C 0.921 175.789 174.900 -0.053 0.000 1.141 349 G CA 1.968 47.025 45.100 -0.072 0.000 0.763 349 G HN 0.420 8.476 8.290 -0.117 0.164 0.554 350 R N 0.139 120.608 120.500 -0.051 0.000 2.093 350 R HA -0.227 4.090 4.340 -0.038 0.000 0.224 350 R C 2.212 178.492 176.300 -0.033 0.000 1.101 350 R CA 3.076 59.153 56.100 -0.039 0.000 0.979 350 R CB -0.003 30.275 30.300 -0.037 0.000 0.877 350 R HN -0.725 7.498 8.270 -0.057 0.013 0.441 351 S N 1.005 116.685 115.700 -0.034 0.000 2.382 351 S HA -0.258 4.204 4.470 -0.013 0.000 0.228 351 S C 2.040 176.626 174.600 -0.023 0.000 1.027 351 S CA 3.838 62.025 58.200 -0.021 0.000 0.991 351 S CB -0.374 62.813 63.200 -0.021 0.000 0.823 351 S HN -0.756 7.443 8.310 -0.041 0.086 0.469 352 I N 1.538 122.083 120.570 -0.041 0.000 2.202 352 I HA -0.466 3.665 4.170 -0.065 0.000 0.242 352 I C 1.338 177.406 176.117 -0.081 0.000 1.091 352 I CA 4.164 65.424 61.300 -0.067 0.000 1.368 352 I CB -0.336 37.619 38.000 -0.075 0.000 1.058 352 I HN 0.349 8.524 8.210 -0.046 0.008 0.410 353 V N -0.251 119.628 119.914 -0.060 0.000 2.490 353 V HA -0.372 3.708 4.120 -0.066 0.000 0.250 353 V C 2.189 178.264 176.094 -0.032 0.000 1.061 353 V CA 3.815 66.085 62.300 -0.050 0.000 1.064 353 V CB -0.866 30.937 31.823 -0.033 0.000 0.670 353 V HN -0.767 7.393 8.190 -0.051 0.000 0.461 354 I N -1.224 119.335 120.570 -0.019 0.000 2.439 354 I HA -0.486 3.687 4.170 0.006 0.000 0.251 354 I C 1.709 177.840 176.117 0.024 0.000 1.139 354 I CA 3.950 65.251 61.300 0.003 0.000 1.438 354 I CB -0.284 37.717 38.000 0.002 0.000 1.085 354 I HN -0.398 7.780 8.210 -0.024 0.018 0.427 355 L N 1.357 122.590 121.223 0.015 0.000 2.046 355 L HA -0.194 4.481 4.340 0.130 -0.257 0.208 355 L C 1.707 178.643 176.870 0.111 0.000 1.077 355 L CA 3.183 58.070 54.840 0.078 0.000 0.747 355 L CB -0.215 41.863 42.059 0.031 0.000 0.896 355 L HN -0.100 7.914 8.230 -0.012 0.209 0.432 356 A N -1.758 121.032 122.820 -0.051 0.000 1.902 356 A HA -0.444 3.841 4.320 -0.059 0.000 0.217 356 A C 1.531 179.197 177.584 0.137 0.000 1.181 356 A CA 3.466 55.488 52.037 -0.025 0.000 0.623 356 A CB -0.663 18.262 19.000 -0.124 0.000 0.818 356 A HN 0.009 8.091 8.150 -0.100 0.008 0.443 357 K N -2.271 118.177 120.400 0.080 0.000 2.031 357 K HA -0.322 4.258 4.320 0.084 -0.209 0.205 357 K C 2.644 179.298 176.600 0.089 0.000 1.049 357 K CA 2.563 58.897 56.287 0.078 0.000 0.939 357 K CB 0.167 32.692 32.500 0.041 0.000 0.717 357 K HN -0.650 7.624 8.250 0.039 0.000 0.438 358 Q N -2.855 116.995 119.800 0.083 0.000 2.083 358 Q HA -0.222 4.134 4.340 0.027 0.000 0.198 358 Q C 2.234 178.257 176.000 0.039 0.000 0.969 358 Q CA 2.375 58.209 55.803 0.051 0.000 0.838 358 Q CB 0.046 28.813 28.738 0.047 0.000 0.900 358 Q HN -0.243 8.075 8.270 0.079 0.000 0.436 359 R N -2.770 117.813 120.500 0.137 0.000 2.062 359 R HA -0.102 4.142 4.340 -0.159 0.000 0.229 359 R C 1.090 177.178 176.300 -0.354 0.000 1.128 359 R CA 1.629 57.735 56.100 0.009 0.000 0.960 359 R CB 0.605 31.254 30.300 0.581 0.000 0.855 359 R HN -0.333 8.073 8.270 0.227 0.000 0.432 360 F N -6.258 113.803 119.950 0.184 0.000 2.675 360 F HA 0.103 4.678 4.527 0.080 0.000 0.315 360 F C -0.412 175.452 175.800 0.106 0.000 0.888 360 F CA 0.933 59.018 58.000 0.143 0.000 1.100 360 F CB 2.562 41.713 39.000 0.253 0.000 0.908 360 F HN -0.767 7.840 8.300 0.511 0.000 0.657 361 N N 0.173 119.044 118.700 0.285 0.000 2.699 361 N HA 0.086 4.904 4.740 0.130 0.000 0.271 361 N C -1.742 173.834 175.510 0.110 0.000 1.216 361 N CA -0.259 52.891 53.050 0.168 0.000 0.844 361 N CB 1.226 39.820 38.487 0.178 0.000 1.462 361 N HN 0.082 8.565 8.380 0.336 0.100 0.555 362 L N 2.580 123.847 121.223 0.074 0.000 2.737 362 L HA -0.164 4.204 4.340 0.047 0.000 0.288 362 L C -0.468 176.426 176.870 0.041 0.000 1.185 362 L CA 1.074 55.944 54.840 0.049 0.000 1.127 362 L CB -1.234 40.845 42.059 0.034 0.000 1.432 362 L HN 0.360 8.630 8.230 0.068 0.000 0.449 363 R N 4.670 125.193 120.500 0.038 0.000 2.836 363 R HA 0.167 4.523 4.340 0.027 0.000 0.269 363 R C -2.391 173.920 176.300 0.019 0.000 1.010 363 R CA -1.908 54.209 56.100 0.029 0.000 0.930 363 R CB 3.795 34.116 30.300 0.034 0.000 1.218 363 R HN 0.003 8.294 8.270 0.040 0.002 0.473 364 E N -0.863 119.348 120.200 0.018 0.000 2.419 364 E HA 0.224 4.646 4.350 0.015 -0.063 0.222 364 E C -1.154 175.463 176.600 0.029 0.000 0.826 364 E CA -1.591 54.821 56.400 0.020 0.000 0.903 364 E CB 2.689 32.401 29.700 0.019 0.000 1.838 364 E HN -0.010 8.361 8.360 0.019 0.000 0.403 365 R N -0.949 119.581 120.500 0.050 0.000 2.607 365 R HA 0.078 4.452 4.340 0.056 0.000 0.261 365 R C -1.094 175.240 176.300 0.057 0.000 1.051 365 R CA -0.386 55.759 56.100 0.076 0.000 1.110 365 R CB 0.720 31.122 30.300 0.169 0.000 1.158 365 R HN 0.052 8.352 8.270 0.050 0.000 0.543 366 D N -1.747 118.673 120.400 0.034 0.000 2.952 366 D HA 0.201 4.847 4.640 0.011 0.000 0.373 366 D C -0.124 176.152 176.300 -0.040 0.000 1.360 366 D CA -0.974 53.025 54.000 -0.001 0.000 0.788 366 D CB -0.216 40.573 40.800 -0.019 0.000 1.192 366 D HN 0.172 8.557 8.370 0.025 0.000 0.462 367 V N 0.454 120.359 119.914 -0.015 0.000 2.379 367 V HA -0.393 3.603 4.120 -0.208 0.000 0.245 367 V C 1.607 177.641 176.094 -0.100 0.000 1.044 367 V CA 3.221 65.442 62.300 -0.132 0.000 1.036 367 V CB 0.212 31.881 31.823 -0.256 0.000 0.664 367 V HN -0.183 8.061 8.190 0.091 0.000 0.453 368 Q N -0.753 119.038 119.800 -0.016 0.000 2.291 368 Q HA -0.229 4.091 4.340 -0.033 0.000 0.205 368 Q C 1.299 177.160 176.000 -0.232 0.000 0.970 368 Q CA 2.610 58.376 55.803 -0.061 0.000 0.876 368 Q CB -0.397 28.352 28.738 0.017 0.000 0.935 368 Q HN 0.304 8.614 8.270 0.067 0.000 0.455 369 S N -1.763 113.809 115.700 -0.212 0.000 2.446 369 S HA -0.143 4.180 4.470 -0.246 0.000 0.225 369 S C 0.480 174.828 174.600 -0.419 0.000 1.016 369 S CA 2.134 60.179 58.200 -0.258 0.000 0.943 369 S CB 0.091 63.219 63.200 -0.120 0.000 0.786 369 S HN -0.281 7.909 8.310 -0.133 0.040 0.508 370 L N -2.519 118.489 121.223 -0.358 0.000 2.693 370 L HA 0.170 4.444 4.340 -0.143 -0.020 0.235 370 L C -0.631 176.128 176.870 -0.186 0.000 1.127 370 L CA -0.228 54.473 54.840 -0.231 0.000 0.914 370 L CB 0.627 42.623 42.059 -0.105 0.000 1.193 370 L HN -0.915 7.056 8.230 -0.265 0.100 0.502 371 H N -5.035 114.016 119.070 -0.031 0.000 2.819 371 H HA -0.395 4.146 4.556 -0.017 0.006 0.323 371 H C -1.401 173.881 175.328 -0.077 0.000 1.243 371 H CA 0.404 56.432 56.048 -0.034 0.000 1.163 371 H CB -3.306 26.444 29.762 -0.020 0.000 1.493 371 H HN 0.093 7.978 8.280 -0.572 0.051 0.434 372 A N -2.579 120.180 122.820 -0.101 0.000 2.242 372 A HA 0.114 4.363 4.320 -0.119 0.000 0.304 372 A C -0.866 176.536 177.584 -0.304 0.000 1.100 372 A CA -0.700 51.217 52.037 -0.200 0.000 0.860 372 A CB 2.529 21.353 19.000 -0.292 0.000 1.168 372 A HN -0.074 7.861 8.150 -0.149 0.126 0.503 373 T N 1.000 115.358 114.554 -0.328 0.000 2.841 373 T HA 0.326 4.568 4.350 -0.180 0.000 0.283 373 T C -1.249 173.227 174.700 -0.374 0.000 1.000 373 T CA -0.418 61.526 62.100 -0.260 0.000 0.977 373 T CB 2.036 70.853 68.868 -0.086 0.000 0.979 373 T HN 0.624 8.702 8.240 -0.270 0.000 0.446 374 F N 4.323 124.280 119.950 0.013 0.000 2.379 374 F HA 0.055 4.588 4.527 0.010 0.000 0.332 374 F C -0.465 175.343 175.800 0.013 0.000 1.096 374 F CA -0.458 57.549 58.000 0.012 0.000 1.105 374 F CB 1.365 40.373 39.000 0.012 0.000 1.189 374 F HN 0.298 8.712 8.300 0.190 0.000 0.515 375 V N 3.239 123.261 119.914 0.180 0.000 2.304 375 V HA 0.402 4.579 4.120 0.095 0.000 0.278 375 V C -1.923 174.237 176.094 0.109 0.000 1.018 375 V CA -2.938 59.426 62.300 0.106 0.000 0.814 375 V CB 1.154 33.009 31.823 0.053 0.000 1.021 375 V HN 0.760 9.063 8.190 0.189 0.000 0.440 376 P HA -0.045 4.599 4.420 0.128 -0.146 0.269 376 P C -0.585 176.787 177.300 0.120 0.000 1.217 376 P CA -0.656 62.512 63.100 0.113 0.000 0.783 376 P CB 0.346 32.098 31.700 0.086 0.000 0.898 377 F N 2.561 122.518 119.950 0.013 0.000 2.495 377 F HA 0.046 4.794 4.527 0.006 -0.218 0.365 377 F C -0.013 175.791 175.800 0.006 0.000 1.090 377 F CA 0.303 58.306 58.000 0.006 0.000 1.235 377 F CB 1.324 40.323 39.000 -0.002 0.000 1.119 377 F HN -0.005 8.473 8.300 0.295 0.000 0.562 378 T N 2.693 116.868 114.554 -0.633 0.000 2.855 378 T HA 0.372 4.671 4.350 -0.085 0.000 0.281 378 T C -0.562 173.832 174.700 -0.510 0.000 1.007 378 T CA -2.323 59.566 62.100 -0.351 0.000 1.009 378 T CB 3.042 71.766 68.868 -0.240 0.000 0.983 378 T HN 0.195 7.839 8.240 -0.994 0.000 0.455 379 A N 4.128 126.896 122.820 -0.087 0.000 2.014 379 A HA -0.161 4.278 4.320 0.198 0.000 0.218 379 A C 1.396 178.951 177.584 -0.048 0.000 1.163 379 A CA 1.988 54.052 52.037 0.044 0.000 0.652 379 A CB -0.755 18.316 19.000 0.118 0.000 0.808 379 A HN 0.732 8.884 8.150 0.005 0.000 0.449 380 Q N -2.687 117.064 119.800 -0.081 0.000 2.084 380 Q HA -0.272 4.049 4.340 -0.032 0.000 0.202 380 Q C 0.997 176.945 176.000 -0.087 0.000 0.978 380 Q CA 2.858 58.623 55.803 -0.063 0.000 0.844 380 Q CB 0.055 28.758 28.738 -0.058 0.000 0.898 380 Q HN 0.138 8.328 8.270 -0.088 0.027 0.426 381 S N -4.022 111.583 115.700 -0.159 0.000 2.524 381 S HA -0.059 4.358 4.470 -0.088 0.000 0.216 381 S C -0.120 174.370 174.600 -0.184 0.000 0.987 381 S CA 0.404 58.513 58.200 -0.152 0.000 0.909 381 S CB 0.311 63.407 63.200 -0.172 0.000 0.781 381 S HN -0.116 8.064 8.310 -0.217 0.000 0.521 382 R N -2.824 117.505 120.500 -0.285 0.000 3.336 382 R HA -0.420 3.996 4.340 0.072 -0.034 0.260 382 R C -2.118 174.068 176.300 -0.191 0.000 1.032 382 R CA 0.943 56.977 56.100 -0.108 0.000 0.693 382 R CB -2.613 27.747 30.300 0.099 0.000 1.134 382 R HN -0.292 7.621 8.270 -0.339 0.154 0.433 383 M N -7.578 111.451 119.600 -0.951 0.000 3.012 383 M HA 0.461 5.152 4.480 0.353 0.000 0.272 383 M C -2.595 173.461 176.300 -0.406 0.000 1.187 383 M CA -0.344 54.780 55.300 -0.292 0.000 0.813 383 M CB 4.595 37.118 32.600 -0.127 0.000 1.626 383 M HN -0.676 6.706 8.290 -1.514 0.000 0.507 384 S N -3.207 112.525 115.700 0.053 0.000 2.615 384 S HA 0.502 4.960 4.470 -0.021 0.000 0.269 384 S C -1.650 172.985 174.600 0.058 0.000 1.161 384 S CA -0.752 57.498 58.200 0.084 0.000 0.817 384 S CB 3.257 66.653 63.200 0.327 0.000 1.131 384 S HN 0.715 9.100 8.310 0.125 0.000 0.467 385 G N -1.497 107.336 108.800 0.054 0.000 2.427 385 G HA2 0.681 4.744 3.960 0.040 0.000 0.306 385 G HA3 0.681 4.726 3.960 -0.007 -0.089 0.306 385 G C -3.859 171.071 174.900 0.049 0.000 1.280 385 G CA 0.602 45.722 45.100 0.033 0.000 0.837 385 G HN 0.051 8.383 8.290 0.069 0.000 0.482 386 I N -1.969 118.608 120.570 0.013 0.000 2.802 386 I HA 0.636 4.893 4.170 -0.026 -0.102 0.298 386 I C -3.187 172.889 176.117 -0.068 0.000 1.176 386 I CA -2.042 59.238 61.300 -0.034 0.000 1.025 386 I CB 4.027 42.003 38.000 -0.041 0.000 1.243 386 I HN 0.565 8.773 8.210 -0.002 0.000 0.424 387 N N 6.339 124.975 118.700 -0.108 0.000 2.342 387 N HA 0.605 5.311 4.740 -0.057 0.000 0.293 387 N C -1.837 173.593 175.510 -0.133 0.000 1.026 387 N CA -0.937 52.061 53.050 -0.086 0.000 0.857 387 N CB 3.085 41.539 38.487 -0.056 0.000 1.256 387 N HN 0.354 8.643 8.380 -0.152 0.000 0.484 388 I N 1.058 121.568 120.570 -0.100 0.000 2.894 388 I HA 0.422 4.520 4.170 -0.120 0.000 0.302 388 I C -1.225 174.859 176.117 -0.055 0.000 1.188 388 I CA -2.218 59.020 61.300 -0.103 0.000 1.014 388 I CB 4.256 42.181 38.000 -0.125 0.000 1.242 388 I HN 0.661 8.730 8.210 -0.070 0.100 0.430 389 D N 6.326 126.704 120.400 -0.037 0.000 2.600 389 D HA -0.363 4.275 4.640 -0.004 0.000 0.194 389 D C 0.642 176.933 176.300 -0.016 0.000 1.040 389 D CA 3.496 57.489 54.000 -0.013 0.000 0.871 389 D CB -0.247 40.552 40.800 -0.002 0.000 0.973 389 D HN 0.370 8.715 8.370 -0.042 0.000 0.470 390 N N -3.251 115.436 118.700 -0.021 0.000 2.299 390 N HA 0.031 4.765 4.740 -0.009 0.000 0.187 390 N C -1.134 174.367 175.510 -0.016 0.000 1.099 390 N CA 0.080 53.121 53.050 -0.015 0.000 0.867 390 N CB 1.052 39.531 38.487 -0.015 0.000 0.974 390 N HN 0.166 8.529 8.380 -0.029 0.000 0.477 391 R N -2.813 117.673 120.500 -0.024 0.000 2.668 391 R HA 0.327 4.660 4.340 -0.010 0.000 0.272 391 R C -2.540 173.748 176.300 -0.021 0.000 1.019 391 R CA -0.744 55.344 56.100 -0.020 0.000 0.894 391 R CB 4.012 34.297 30.300 -0.025 0.000 1.228 391 R HN 0.010 8.086 8.270 -0.033 0.174 0.460 392 M N 1.981 121.577 119.600 -0.006 0.000 2.007 392 M HA 0.363 4.835 4.480 -0.013 0.000 0.285 392 M C -1.733 174.576 176.300 0.016 0.000 0.893 392 M CA -0.307 54.995 55.300 0.003 0.000 0.925 392 M CB 1.474 34.084 32.600 0.017 0.000 1.568 392 M HN 0.518 8.809 8.290 0.000 0.000 0.414 393 I N 2.775 123.343 120.570 -0.005 0.000 2.646 393 I HA 0.947 5.316 4.170 -0.010 -0.205 0.299 393 I C -1.541 174.549 176.117 -0.046 0.000 1.036 393 I CA -1.895 59.394 61.300 -0.019 0.000 1.074 393 I CB 4.041 42.028 38.000 -0.022 0.000 1.258 393 I HN 0.279 8.478 8.210 -0.018 0.000 0.430 394 R N 2.118 122.552 120.500 -0.109 0.000 2.837 394 R HA 0.403 4.698 4.340 -0.075 0.000 0.271 394 R C -2.244 173.981 176.300 -0.126 0.000 0.993 394 R CA -1.477 54.536 56.100 -0.145 0.000 0.931 394 R CB 4.473 34.581 30.300 -0.321 0.000 1.206 394 R HN 0.300 8.498 8.270 -0.120 0.000 0.474 395 K N -0.125 120.234 120.400 -0.068 0.000 2.471 395 K HA 0.868 5.381 4.320 -0.054 -0.225 0.252 395 K C -1.557 175.056 176.600 0.021 0.000 0.938 395 K CA -1.750 54.519 56.287 -0.030 0.000 0.796 395 K CB 3.386 35.885 32.500 -0.003 0.000 1.161 395 K HN 1.007 9.119 8.250 -0.042 0.113 0.425 396 G N 1.853 110.661 108.800 0.014 0.000 2.649 396 G HA2 0.512 4.584 3.960 0.186 0.000 0.290 396 G HA3 0.512 4.483 3.960 0.018 0.000 0.290 396 G C -2.124 172.809 174.900 0.055 0.000 1.426 396 G CA -0.620 44.521 45.100 0.069 0.000 0.794 396 G HN 0.230 8.509 8.290 -0.017 0.000 0.483 397 S N -0.606 115.143 115.700 0.081 0.000 2.566 397 S HA -0.072 4.419 4.470 0.034 0.000 0.280 397 S C 1.654 176.251 174.600 -0.006 0.000 1.343 397 S CA 1.140 59.363 58.200 0.039 0.000 1.036 397 S CB 0.570 63.802 63.200 0.053 0.000 0.866 397 S HN -0.336 8.049 8.310 0.125 0.000 0.526 398 V N 3.217 123.115 119.914 -0.026 0.000 2.469 398 V HA -0.504 3.571 4.120 -0.075 0.000 0.251 398 V C 1.431 177.465 176.094 -0.100 0.000 1.064 398 V CA 4.818 67.075 62.300 -0.072 0.000 1.066 398 V CB -0.165 31.613 31.823 -0.075 0.000 0.667 398 V HN 0.254 8.435 8.190 -0.016 0.000 0.461 399 D N -0.818 119.543 120.400 -0.066 0.000 2.097 399 D HA -0.341 4.244 4.640 -0.093 0.000 0.195 399 D C 1.000 177.273 176.300 -0.044 0.000 0.989 399 D CA 3.797 57.760 54.000 -0.063 0.000 0.827 399 D CB -0.400 40.381 40.800 -0.032 0.000 0.966 399 D HN 0.103 8.431 8.370 -0.041 0.017 0.456 400 A N -0.536 122.271 122.820 -0.022 0.000 1.873 400 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 400 A C 2.272 179.861 177.584 0.008 0.000 1.186 400 A CA 2.907 54.939 52.037 -0.008 0.000 0.616 400 A CB -0.438 18.553 19.000 -0.014 0.000 0.823 400 A HN -0.108 7.961 8.150 -0.015 0.072 0.442 401 I N -1.306 119.252 120.570 -0.020 0.000 2.252 401 I HA -0.377 3.761 4.170 -0.053 0.000 0.245 401 I C 1.871 178.016 176.117 0.046 0.000 1.102 401 I CA 1.963 63.249 61.300 -0.022 0.000 1.385 401 I CB -1.473 36.489 38.000 -0.063 0.000 1.064 401 I HN 0.315 8.507 8.210 -0.031 0.000 0.414 402 R N 0.043 120.505 120.500 -0.063 0.000 2.091 402 R HA -0.409 3.872 4.340 -0.098 0.000 0.238 402 R C 2.064 178.391 176.300 0.044 0.000 1.136 402 R CA 3.989 59.992 56.100 -0.160 0.000 0.959 402 R CB -0.268 29.728 30.300 -0.507 0.000 0.856 402 R HN 0.163 8.264 8.270 -0.106 0.106 0.437 403 R N -2.344 118.174 120.500 0.030 0.000 2.096 403 R HA -0.350 4.035 4.340 0.075 0.000 0.235 403 R C 2.212 178.571 176.300 0.099 0.000 1.127 403 R CA 3.503 59.643 56.100 0.067 0.000 0.968 403 R CB -0.348 29.973 30.300 0.036 0.000 0.861 403 R HN -0.501 7.763 8.270 -0.010 0.000 0.440 404 H N 0.694 119.770 119.070 0.010 0.000 2.389 404 H HA -0.155 4.399 4.556 -0.003 0.000 0.299 404 H C 2.161 177.503 175.328 0.022 0.000 1.081 404 H CA 3.596 59.648 56.048 0.007 0.000 1.345 404 H CB 0.310 30.071 29.762 -0.003 0.000 1.393 404 H HN -0.292 7.999 8.280 0.200 0.110 0.520 405 V N 1.051 121.140 119.914 0.290 0.000 2.307 405 V HA -0.572 3.653 4.120 0.176 0.000 0.245 405 V C 1.941 178.033 176.094 -0.004 0.000 1.045 405 V CA 4.761 67.176 62.300 0.191 0.000 1.024 405 V CB 0.031 32.062 31.823 0.346 0.000 0.651 405 V HN 0.315 8.612 8.190 0.328 0.090 0.449 406 E N -0.698 119.541 120.200 0.066 0.000 2.153 406 E HA -0.352 4.052 4.350 -0.150 -0.144 0.194 406 E C 2.249 178.802 176.600 -0.078 0.000 0.988 406 E CA 2.714 59.099 56.400 -0.025 0.000 0.811 406 E CB -0.138 29.624 29.700 0.105 0.000 0.746 406 E HN -0.515 7.960 8.360 0.192 0.000 0.466 407 A N -1.884 120.886 122.820 -0.083 0.000 1.930 407 A HA -0.184 4.089 4.320 -0.078 0.000 0.217 407 A C 1.680 179.163 177.584 -0.169 0.000 1.175 407 A CA 2.441 54.408 52.037 -0.117 0.000 0.627 407 A CB -0.611 18.312 19.000 -0.129 0.000 0.815 407 A HN -0.124 7.900 8.150 -0.055 0.093 0.443 408 N N -2.450 116.103 118.700 -0.244 0.000 2.289 408 N HA -0.167 4.447 4.740 -0.210 0.000 0.184 408 N C 1.032 176.448 175.510 -0.155 0.000 1.016 408 N CA 1.471 54.390 53.050 -0.219 0.000 0.872 408 N CB 0.618 38.962 38.487 -0.239 0.000 0.973 408 N HN -0.157 7.953 8.380 -0.277 0.103 0.433 409 G N -2.507 106.188 108.800 -0.175 0.000 2.134 409 G HA2 -0.265 3.640 3.960 -0.177 0.000 0.209 409 G HA3 -0.265 3.618 3.960 -0.128 0.000 0.209 409 G C -0.887 173.821 174.900 -0.320 0.000 0.993 409 G CA -0.117 44.870 45.100 -0.188 0.000 0.669 409 G HN -0.358 7.661 8.290 -0.186 0.159 0.519 410 G N -1.376 107.192 108.800 -0.387 0.000 3.075 410 G HA2 0.403 4.122 3.960 -0.401 0.000 0.253 410 G HA3 0.403 4.405 3.960 -0.201 -0.162 0.253 410 G C -2.550 171.858 174.900 -0.821 0.000 1.353 410 G CA -2.051 42.781 45.100 -0.446 0.000 1.051 410 G HN 0.118 8.115 8.290 -0.285 0.121 0.553 411 H N -2.350 116.677 119.070 -0.072 0.000 2.961 411 H HA 0.455 4.772 4.556 -0.397 0.000 0.371 411 H C -1.512 173.706 175.328 -0.182 0.000 1.190 411 H CA -0.564 55.321 56.048 -0.271 0.000 1.138 411 H CB 4.212 33.793 29.762 -0.301 0.000 1.816 411 H HN 0.105 8.343 8.280 -0.070 0.000 0.551 412 F N -1.762 118.278 119.950 0.150 0.000 2.458 412 F HA 0.485 5.059 4.527 0.078 0.000 0.330 412 F C -2.208 173.636 175.800 0.075 0.000 1.082 412 F CA -4.553 53.501 58.000 0.090 0.000 0.995 412 F CB -0.392 38.650 39.000 0.071 0.000 1.170 412 F HN -0.069 7.205 8.300 -1.711 0.000 0.478 413 P HA 0.104 4.568 4.420 0.073 0.000 0.276 413 P C -0.160 177.263 177.300 0.205 0.000 1.243 413 P CA -0.521 62.666 63.100 0.145 0.000 0.768 413 P CB 0.649 32.411 31.700 0.103 0.000 0.856 414 T N 4.389 119.039 114.554 0.160 0.000 2.867 414 T HA -0.337 4.161 4.350 0.246 0.000 0.268 414 T C 1.237 175.999 174.700 0.104 0.000 1.057 414 T CA 3.297 65.496 62.100 0.165 0.000 1.136 414 T CB -0.412 68.523 68.868 0.112 0.000 0.874 414 T HN 0.441 8.738 8.240 0.095 0.000 0.466 415 D N -0.163 120.281 120.400 0.074 0.000 2.178 415 D HA -0.182 4.694 4.640 0.044 -0.209 0.201 415 D C 2.304 178.636 176.300 0.053 0.000 0.980 415 D CA 3.476 57.507 54.000 0.051 0.000 0.842 415 D CB -0.680 40.142 40.800 0.037 0.000 0.948 415 D HN 0.472 8.870 8.370 0.069 0.014 0.472 416 V N -0.102 119.853 119.914 0.069 0.000 2.446 416 V HA -0.305 3.842 4.120 0.045 0.000 0.244 416 V C 1.503 177.632 176.094 0.058 0.000 1.039 416 V CA 3.293 65.630 62.300 0.061 0.000 1.045 416 V CB -0.139 31.728 31.823 0.073 0.000 0.681 416 V HN -0.880 7.245 8.190 0.086 0.116 0.459 417 D N 0.633 121.081 120.400 0.079 0.000 2.158 417 D HA -0.346 4.296 4.640 0.004 0.000 0.197 417 D C 2.719 179.036 176.300 0.028 0.000 0.995 417 D CA 3.864 57.886 54.000 0.037 0.000 0.846 417 D CB -0.576 40.257 40.800 0.053 0.000 0.941 417 D HN 0.023 8.466 8.370 0.122 0.000 0.456 418 Q N -0.788 119.038 119.800 0.043 0.000 2.050 418 Q HA -0.348 4.007 4.340 0.025 0.000 0.202 418 Q C 2.449 178.463 176.000 0.024 0.000 0.980 418 Q CA 3.189 59.011 55.803 0.031 0.000 0.840 418 Q CB -0.014 28.745 28.738 0.035 0.000 0.898 418 Q HN 0.261 8.453 8.270 0.060 0.114 0.424 419 K N 0.245 120.661 120.400 0.027 0.000 2.152 419 K HA -0.298 4.280 4.320 0.020 -0.246 0.206 419 K C 2.597 179.210 176.600 0.022 0.000 1.048 419 K CA 3.166 59.467 56.287 0.023 0.000 0.933 419 K CB -0.225 32.290 32.500 0.025 0.000 0.721 419 K HN -0.395 7.807 8.250 0.033 0.068 0.447 420 V N -0.207 119.719 119.914 0.021 0.000 2.332 420 V HA -0.422 3.709 4.120 0.019 0.000 0.248 420 V C 1.653 177.752 176.094 0.009 0.000 1.055 420 V CA 4.535 66.844 62.300 0.013 0.000 1.038 420 V CB -0.803 31.021 31.823 0.001 0.000 0.651 420 V HN 0.659 8.647 8.190 0.023 0.216 0.450 421 D N -0.938 119.466 120.400 0.007 0.000 2.144 421 D HA -0.239 4.402 4.640 0.002 0.000 0.200 421 D C 2.274 178.580 176.300 0.009 0.000 0.978 421 D CA 3.264 57.267 54.000 0.006 0.000 0.833 421 D CB -0.076 40.729 40.800 0.007 0.000 0.961 421 D HN -0.579 7.678 8.370 0.010 0.119 0.470 422 Q N -0.717 119.090 119.800 0.012 0.000 2.119 422 Q HA -0.291 4.056 4.340 0.011 0.000 0.201 422 Q C 2.810 178.818 176.000 0.013 0.000 0.972 422 Q CA 3.102 58.912 55.803 0.013 0.000 0.847 422 Q CB 0.214 28.961 28.738 0.014 0.000 0.903 422 Q HN -0.108 8.067 8.270 0.014 0.104 0.433 423 V N 0.367 120.291 119.914 0.016 0.000 2.407 423 V HA -0.442 3.690 4.120 0.020 0.000 0.248 423 V C 1.548 177.650 176.094 0.014 0.000 1.055 423 V CA 4.431 66.742 62.300 0.018 0.000 1.049 423 V CB -0.404 31.433 31.823 0.024 0.000 0.662 423 V HN -0.059 8.054 8.190 0.017 0.088 0.455 424 A N -0.153 122.673 122.820 0.010 0.000 1.898 424 A HA -0.053 4.457 4.320 0.007 -0.186 0.216 424 A C 3.059 180.647 177.584 0.007 0.000 1.181 424 A CA 2.726 54.768 52.037 0.007 0.000 0.620 424 A CB -0.419 18.584 19.000 0.004 0.000 0.819 424 A HN -0.344 7.710 8.150 0.010 0.102 0.442 425 R N -1.545 118.960 120.500 0.007 0.000 2.152 425 R HA -0.284 4.060 4.340 0.006 0.000 0.232 425 R C 2.090 178.395 176.300 0.007 0.000 1.117 425 R CA 2.308 58.412 56.100 0.007 0.000 0.981 425 R CB -0.237 30.067 30.300 0.007 0.000 0.870 425 R HN -0.274 8.001 8.270 0.008 0.000 0.451 426 Q N -1.912 117.893 119.800 0.009 0.000 2.444 426 Q HA -0.101 4.244 4.340 0.008 0.000 0.206 426 Q C 0.416 176.421 176.000 0.008 0.000 0.948 426 Q CA 0.104 55.912 55.803 0.009 0.000 0.946 426 Q CB 0.204 28.949 28.738 0.011 0.000 1.027 426 Q HN -0.534 7.718 8.270 0.010 0.025 0.513 427 G N -2.122 106.682 108.800 0.007 0.000 2.132 427 G HA2 -0.344 3.661 3.960 0.005 0.000 0.228 427 G HA3 -0.344 3.619 3.960 0.005 0.000 0.228 427 G C -1.068 173.836 174.900 0.007 0.000 1.000 427 G CA -0.110 44.993 45.100 0.006 0.000 0.693 427 G HN -0.254 7.814 8.290 0.008 0.226 0.515 428 A N -1.669 121.157 122.820 0.010 0.000 2.299 428 A HA 0.668 5.055 4.320 0.011 -0.060 0.332 428 A C -1.968 175.623 177.584 0.011 0.000 1.131 428 A CA -1.531 50.514 52.037 0.013 0.000 0.844 428 A CB 2.917 21.929 19.000 0.021 0.000 1.251 428 A HN 0.217 8.250 8.150 0.011 0.124 0.486 429 T N 1.287 115.848 114.554 0.011 0.000 2.801 429 T HA 0.449 4.803 4.350 0.005 0.000 0.306 429 T C -1.999 172.709 174.700 0.013 0.000 1.020 429 T CA -2.251 59.853 62.100 0.007 0.000 0.948 429 T CB 0.018 68.884 68.868 -0.004 0.000 0.962 429 T HN 0.281 8.414 8.240 0.012 0.115 0.465 430 P HA 0.085 4.653 4.420 0.030 -0.130 0.279 430 P C -1.870 175.437 177.300 0.013 0.000 1.318 430 P CA -0.461 62.650 63.100 0.019 0.000 0.819 430 P CB -0.212 31.496 31.700 0.013 0.000 0.927 431 L N 4.031 125.264 121.223 0.016 0.000 2.292 431 L HA 0.238 4.700 4.340 0.013 -0.114 0.284 431 L C -0.426 176.449 176.870 0.008 0.000 1.065 431 L CA -0.797 54.050 54.840 0.011 0.000 0.806 431 L CB 1.115 43.177 42.059 0.005 0.000 1.175 431 L HN 0.705 8.840 8.230 0.023 0.109 0.431 432 V N 3.756 123.668 119.914 -0.003 0.000 2.427 432 V HA 0.228 4.475 4.120 0.010 -0.120 0.286 432 V C -1.143 174.938 176.094 -0.021 0.000 1.034 432 V CA -0.431 61.866 62.300 -0.005 0.000 0.893 432 V CB 1.515 33.328 31.823 -0.017 0.000 0.982 432 V HN 0.381 8.568 8.190 -0.005 0.000 0.452 433 V N 7.354 127.258 119.914 -0.016 0.000 2.555 433 V HA 0.920 5.249 4.120 -0.064 -0.247 0.302 433 V C -0.842 175.237 176.094 -0.026 0.000 1.038 433 V CA -1.711 60.566 62.300 -0.039 0.000 0.887 433 V CB 2.790 34.589 31.823 -0.040 0.000 0.991 433 V HN 0.734 8.926 8.190 0.003 0.000 0.434 434 V N 1.042 120.924 119.914 -0.053 0.000 3.019 434 V HA 0.699 4.981 4.120 0.028 -0.145 0.317 434 V C -2.305 173.790 176.094 0.002 0.000 1.094 434 V CA -3.086 59.211 62.300 -0.005 0.000 1.000 434 V CB 3.496 35.320 31.823 0.001 0.000 1.060 434 V HN 0.763 8.892 8.190 -0.102 0.000 0.443 435 E N 1.075 121.295 120.200 0.032 0.000 2.275 435 E HA 0.478 5.009 4.350 0.023 -0.167 0.270 435 E C 0.451 177.079 176.600 0.047 0.000 0.882 435 E CA -2.075 54.343 56.400 0.030 0.000 0.758 435 E CB 3.530 33.240 29.700 0.016 0.000 1.195 435 E HN 0.066 8.454 8.360 0.048 0.000 0.419 436 G N 9.142 117.972 108.800 0.049 0.000 2.561 436 G HA2 -0.406 3.576 3.960 0.036 0.000 0.289 436 G HA3 -0.406 3.573 3.960 0.032 0.000 0.289 436 G C -0.682 174.263 174.900 0.075 0.000 1.169 436 G CA 1.414 46.541 45.100 0.046 0.000 0.980 436 G HN 0.600 8.917 8.290 0.046 0.000 0.550 437 S N 3.758 119.483 115.700 0.043 0.000 2.554 437 S HA 0.065 4.705 4.470 0.048 -0.141 0.226 437 S C -0.435 174.197 174.600 0.053 0.000 0.980 437 S CA -0.057 58.159 58.200 0.028 0.000 0.939 437 S CB 0.484 63.656 63.200 -0.047 0.000 0.832 437 S HN 0.111 8.436 8.310 0.025 0.000 0.486 438 R N -0.537 120.007 120.500 0.074 0.000 2.923 438 R HA 0.663 5.189 4.340 0.089 -0.132 0.252 438 R C -2.038 174.325 176.300 0.106 0.000 1.130 438 R CA -2.172 53.979 56.100 0.085 0.000 1.043 438 R CB 3.430 33.767 30.300 0.060 0.000 1.205 438 R HN -0.588 7.663 8.270 0.068 0.060 0.495 439 V N 0.926 120.914 119.914 0.123 0.000 2.465 439 V HA -0.085 4.182 4.120 0.085 -0.097 0.279 439 V C 0.109 176.246 176.094 0.072 0.000 1.045 439 V CA 0.444 62.807 62.300 0.105 0.000 0.938 439 V CB 0.922 32.837 31.823 0.153 0.000 0.986 439 V HN -0.155 8.117 8.190 0.137 0.000 0.467 440 L N 2.225 123.477 121.223 0.048 0.000 2.463 440 L HA 0.415 4.778 4.340 0.038 0.000 0.219 440 L C 0.007 176.902 176.870 0.041 0.000 1.088 440 L CA -0.304 54.558 54.840 0.037 0.000 0.849 440 L CB 0.416 42.487 42.059 0.021 0.000 1.012 440 L HN 0.677 8.822 8.230 0.039 0.108 0.468 441 G N -3.067 105.761 108.800 0.047 0.000 2.313 441 G HA2 0.113 4.129 3.960 0.059 0.000 0.296 441 G HA3 0.113 4.179 3.960 0.075 -0.061 0.296 441 G C -3.015 171.921 174.900 0.061 0.000 1.356 441 G CA 0.710 45.847 45.100 0.061 0.000 0.833 441 G HN -0.623 7.693 8.290 0.043 0.000 0.552 442 V N -0.504 119.455 119.914 0.075 0.000 2.547 442 V HA 0.732 5.034 4.120 0.045 -0.156 0.299 442 V C -1.087 175.077 176.094 0.116 0.000 1.040 442 V CA -2.481 59.860 62.300 0.068 0.000 0.913 442 V CB 2.371 34.226 31.823 0.054 0.000 0.992 442 V HN 0.508 8.746 8.190 0.080 0.000 0.449 443 I N 4.712 125.332 120.570 0.083 0.000 2.307 443 I HA 0.076 4.394 4.170 0.246 0.000 0.289 443 I C -1.855 174.319 176.117 0.095 0.000 1.021 443 I CA -0.946 60.422 61.300 0.115 0.000 1.224 443 I CB 0.072 38.075 38.000 0.005 0.000 1.376 443 I HN 1.243 9.355 8.210 0.045 0.125 0.470 444 A N 8.719 131.615 122.820 0.126 0.000 2.269 444 A HA 0.372 4.852 4.320 0.056 -0.127 0.302 444 A C -1.595 176.034 177.584 0.076 0.000 1.266 444 A CA -1.612 50.473 52.037 0.081 0.000 0.894 444 A CB 0.646 19.691 19.000 0.076 0.000 1.147 444 A HN 0.797 9.058 8.150 0.185 0.000 0.537 445 L N 4.425 125.675 121.223 0.046 0.000 2.322 445 L HA 0.360 4.889 4.340 0.049 -0.159 0.279 445 L C -0.233 176.653 176.870 0.027 0.000 1.036 445 L CA -0.711 54.150 54.840 0.035 0.000 0.807 445 L CB 1.465 43.531 42.059 0.012 0.000 1.226 445 L HN 0.227 8.357 8.230 0.034 0.121 0.433 446 K N 0.021 120.437 120.400 0.026 0.000 2.295 446 K HA 0.350 4.680 4.320 0.017 0.000 0.239 446 K C -1.685 174.920 176.600 0.010 0.000 0.991 446 K CA -1.685 54.614 56.287 0.019 0.000 0.845 446 K CB 3.229 35.743 32.500 0.024 0.000 1.197 446 K HN 0.155 8.423 8.250 0.031 0.000 0.441 447 D N -0.263 120.141 120.400 0.006 0.000 2.302 447 D HA 0.044 4.682 4.640 -0.002 0.000 0.248 447 D C -0.202 176.100 176.300 0.002 0.000 1.094 447 D CA 0.234 54.235 54.000 0.001 0.000 0.897 447 D CB 0.748 41.548 40.800 0.000 0.000 1.200 447 D HN 0.056 8.431 8.370 0.007 0.000 0.429 448 I N 3.005 123.575 120.570 -0.001 0.000 2.693 448 I HA 0.243 4.414 4.170 0.002 0.000 0.303 448 I C -1.240 174.876 176.117 -0.002 0.000 1.025 448 I CA -1.630 59.669 61.300 -0.000 0.000 1.086 448 I CB 2.729 40.728 38.000 -0.001 0.000 1.268 448 I HN 0.173 8.381 8.210 -0.003 0.000 0.440 449 V N 5.459 125.372 119.914 -0.002 0.000 2.472 449 V HA 0.138 4.256 4.120 -0.003 0.000 0.290 449 V C -0.513 175.579 176.094 -0.003 0.000 1.037 449 V CA -0.855 61.443 62.300 -0.002 0.000 0.908 449 V CB 0.782 32.604 31.823 -0.002 0.000 0.985 449 V HN 0.058 8.248 8.190 -0.001 0.000 0.454 450 K N 4.313 124.711 120.400 -0.004 0.000 2.143 450 K HA 0.138 4.456 4.320 -0.005 0.000 0.272 450 K C 0.412 177.010 176.600 -0.004 0.000 1.001 450 K CA -0.144 56.140 56.287 -0.005 0.000 0.915 450 K CB 0.614 33.110 32.500 -0.006 0.000 1.047 450 K HN 0.436 8.683 8.250 -0.004 0.000 0.458 451 G N 0.000 108.798 108.800 -0.004 0.000 5.446 451 G HA2 0.000 nan 3.960 nan 0.000 0.244 451 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 451 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 451 G HN 0.000 8.287 8.290 -0.004 0.000 0.925