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 2g03_1_A DATA FIRST_RESID 12 DATA SEQUENCE KSIDEQSLHN ARRLFESGDI DRIEVGTTAG LQQIHRYLFG GLYDFAGQIR DATA SEQUENCE EDNISKGGFR FANAXYLKEA LVKIEQXPER TFEEIIAKYV EXNIAHPFLE DATA SEQUENCE GNGRSTRIWL DLVLKKNLKK VVNWQNVSKT LYLQAXERSP VNDLELRFLL DATA SEQUENCE KDNLTDDVDN REIIFKGIEQ SYYYEG 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 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K C 0.000 176.646 176.600 0.077 0.000 0.988 12 K CA 0.000 56.336 56.287 0.082 0.000 0.838 12 K CB 0.000 32.559 32.500 0.098 0.000 1.064 13 S N -0.009 115.720 115.700 0.049 0.000 2.593 13 S HA 0.149 4.618 4.470 -0.001 0.000 0.217 13 S C 1.607 176.220 174.600 0.021 0.000 0.966 13 S CA -0.259 57.962 58.200 0.035 0.000 0.914 13 S CB -0.651 62.556 63.200 0.013 0.000 0.776 13 S HN 0.397 8.707 8.310 -0.000 0.000 0.523 14 I N 1.754 122.340 120.570 0.026 0.000 2.194 14 I HA -0.218 3.951 4.170 -0.001 0.000 0.246 14 I C 2.190 178.327 176.117 0.034 0.000 1.093 14 I CA 1.680 62.978 61.300 -0.003 0.000 1.355 14 I CB -0.447 37.550 38.000 -0.005 0.000 1.046 14 I HN 0.271 8.481 8.210 -0.000 0.000 0.413 15 D N 0.455 120.923 120.400 0.113 0.000 2.117 15 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 15 D C 2.119 178.479 176.300 0.101 0.000 0.987 15 D CA 1.110 55.241 54.000 0.219 0.000 0.829 15 D CB -0.148 40.878 40.800 0.375 0.000 0.961 15 D HN 0.327 8.697 8.370 -0.000 0.000 0.460 16 E N -0.234 119.990 120.200 0.039 0.000 2.077 16 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 16 E C 1.878 178.455 176.600 -0.038 0.000 0.989 16 E CA 0.966 57.343 56.400 -0.039 0.000 0.800 16 E CB 0.122 29.806 29.700 -0.026 0.000 0.746 16 E HN 0.040 8.400 8.360 -0.000 0.000 0.452 17 Q N 0.279 120.062 119.800 -0.027 0.000 2.123 17 Q HA -0.105 4.234 4.340 -0.001 0.000 0.199 17 Q C 2.039 178.027 176.000 -0.020 0.000 0.966 17 Q CA 1.953 57.738 55.803 -0.029 0.000 0.845 17 Q CB -0.211 28.493 28.738 -0.057 0.000 0.907 17 Q HN 0.235 8.505 8.270 -0.000 0.000 0.439 18 S N -0.691 114.975 115.700 -0.056 0.000 2.406 18 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 18 S C 1.819 176.350 174.600 -0.114 0.000 1.020 18 S CA 0.822 58.934 58.200 -0.147 0.000 0.965 18 S CB -0.451 62.628 63.200 -0.202 0.000 0.798 18 S HN 0.385 8.695 8.310 -0.000 0.000 0.488 19 L N 1.901 123.083 121.223 -0.069 0.000 2.046 19 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 19 L C 2.403 179.253 176.870 -0.034 0.000 1.077 19 L CA 2.319 57.097 54.840 -0.103 0.000 0.747 19 L CB -1.193 40.701 42.059 -0.274 0.000 0.896 19 L HN 0.533 8.763 8.230 -0.000 0.000 0.432 20 H N -0.289 118.728 119.070 -0.088 0.000 2.290 20 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 20 H C 2.043 177.368 175.328 -0.004 0.000 1.087 20 H CA 2.554 58.573 56.048 -0.048 0.000 1.291 20 H CB -0.257 29.468 29.762 -0.062 0.000 1.369 20 H HN 0.528 8.808 8.280 -0.000 0.000 0.492 21 N N -0.336 118.338 118.700 -0.042 0.000 2.166 21 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 21 N C 2.039 177.580 175.510 0.051 0.000 1.019 21 N CA 0.755 53.778 53.050 -0.045 0.000 0.856 21 N CB -0.173 38.261 38.487 -0.088 0.000 0.993 21 N HN 0.482 8.862 8.380 -0.000 0.000 0.426 22 A N 1.832 124.650 122.820 -0.005 0.000 1.902 22 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 22 A C 2.140 179.820 177.584 0.161 0.000 1.181 22 A CA 1.123 53.191 52.037 0.052 0.000 0.623 22 A CB -0.325 18.683 19.000 0.013 0.000 0.818 22 A HN 0.216 8.366 8.150 -0.000 0.000 0.443 23 R N -1.041 119.524 120.500 0.110 0.000 2.066 23 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 23 R C 2.506 178.917 176.300 0.186 0.000 1.131 23 R CA 1.383 57.626 56.100 0.237 0.000 0.955 23 R CB -0.382 29.997 30.300 0.131 0.000 0.851 23 R HN 0.533 8.803 8.270 -0.000 0.000 0.432 24 R N 1.241 121.724 120.500 -0.029 0.000 2.105 24 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 24 R C 2.342 178.699 176.300 0.094 0.000 1.135 24 R CA 1.044 57.139 56.100 -0.008 0.000 0.967 24 R CB -0.314 29.912 30.300 -0.124 0.000 0.861 24 R HN 0.234 8.504 8.270 -0.000 0.000 0.442 25 L N -0.048 121.199 121.223 0.040 0.000 2.013 25 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 25 L C 1.927 178.583 176.870 -0.357 0.000 1.073 25 L CA 1.828 56.416 54.840 -0.420 0.000 0.753 25 L CB -0.257 41.444 42.059 -0.595 0.000 0.890 25 L HN 0.238 8.468 8.230 -0.000 0.000 0.432 26 F N -0.151 119.721 119.950 -0.131 0.000 2.187 26 F HA -0.160 4.367 4.527 -0.001 0.000 0.295 26 F C 2.665 178.458 175.800 -0.012 0.000 1.091 26 F CA 1.250 59.186 58.000 -0.108 0.000 1.308 26 F CB -0.267 38.612 39.000 -0.200 0.000 1.030 26 F HN 0.220 8.520 8.300 -0.000 0.000 0.487 27 E N 0.329 120.682 120.200 0.255 0.000 2.274 27 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 27 E C 1.742 178.401 176.600 0.099 0.000 0.996 27 E CA 1.364 57.889 56.400 0.208 0.000 0.840 27 E CB -0.419 29.418 29.700 0.229 0.000 0.772 27 E HN 0.398 8.758 8.360 -0.000 0.000 0.491 28 S N -0.405 115.332 115.700 0.061 0.000 2.527 28 S HA 0.227 4.696 4.470 -0.001 0.000 0.222 28 S C 1.784 176.388 174.600 0.006 0.000 0.985 28 S CA 0.414 58.637 58.200 0.038 0.000 0.921 28 S CB 0.146 63.382 63.200 0.059 0.000 0.772 28 S HN 0.588 8.898 8.310 -0.000 0.000 0.529 29 G N 1.635 110.420 108.800 -0.025 0.000 2.205 29 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.261 29 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.261 29 G C 0.492 175.322 174.900 -0.117 0.000 0.980 29 G CA 0.446 45.510 45.100 -0.060 0.000 0.632 29 G HN 0.493 8.783 8.290 -0.000 0.000 0.533 30 D N 0.058 120.379 120.400 -0.132 0.000 2.228 30 D HA -0.092 4.548 4.640 -0.001 0.000 0.203 30 D C 2.260 178.374 176.300 -0.310 0.000 0.988 30 D CA 1.196 55.090 54.000 -0.176 0.000 0.864 30 D CB -0.162 40.552 40.800 -0.143 0.000 0.928 30 D HN 0.537 8.907 8.370 -0.000 0.000 0.469 31 I N 1.331 121.630 120.570 -0.452 0.000 2.248 31 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 31 I C 1.092 177.026 176.117 -0.305 0.000 1.107 31 I CA 1.579 62.559 61.300 -0.533 0.000 1.373 31 I CB -0.070 37.374 38.000 -0.927 0.000 1.055 31 I HN -0.140 8.070 8.210 -0.000 0.000 0.418 32 D N -0.117 120.157 120.400 -0.211 0.000 2.371 32 D HA -0.111 4.529 4.640 -0.001 0.000 0.221 32 D C 1.929 178.174 176.300 -0.093 0.000 0.986 32 D CA 0.577 54.502 54.000 -0.125 0.000 0.899 32 D CB -0.055 40.694 40.800 -0.085 0.000 0.902 32 D HN 0.316 8.686 8.370 -0.000 0.000 0.530 33 R N -0.151 120.289 120.500 -0.101 0.000 2.334 33 R HA 0.169 4.508 4.340 -0.001 0.000 0.212 33 R C 0.421 176.692 176.300 -0.048 0.000 0.897 33 R CA -0.092 55.973 56.100 -0.058 0.000 1.056 33 R CB 0.552 30.828 30.300 -0.040 0.000 1.046 33 R HN -0.008 8.262 8.270 -0.000 0.000 0.513 34 I N 1.947 122.470 120.570 -0.078 0.000 2.496 34 I HA 0.034 4.203 4.170 -0.001 0.000 0.285 34 I C 0.504 176.611 176.117 -0.017 0.000 1.080 34 I CA -0.051 61.223 61.300 -0.044 0.000 1.404 34 I CB 0.770 38.721 38.000 -0.082 0.000 1.403 34 I HN 0.198 8.408 8.210 -0.000 0.000 0.539 35 E N 5.456 125.671 120.200 0.026 0.000 2.366 35 E HA 0.157 4.507 4.350 -0.001 0.000 0.266 35 E C -1.018 175.602 176.600 0.034 0.000 1.015 35 E CA -0.350 56.072 56.400 0.035 0.000 0.906 35 E CB 0.858 30.598 29.700 0.067 0.000 0.979 35 E HN 0.345 8.705 8.360 -0.000 0.000 0.443 36 V N 4.395 124.297 119.914 -0.020 0.000 2.465 36 V HA 0.349 4.468 4.120 -0.001 0.000 0.279 36 V C 1.265 177.279 176.094 -0.134 0.000 1.045 36 V CA 0.523 62.756 62.300 -0.111 0.000 0.938 36 V CB 1.015 32.763 31.823 -0.125 0.000 0.986 36 V HN 1.054 9.244 8.190 -0.000 0.000 0.467 37 G N 3.703 112.283 108.800 -0.367 0.000 2.168 37 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.263 37 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.263 37 G C 0.333 175.407 174.900 0.289 0.000 0.977 37 G CA 0.494 45.394 45.100 -0.332 0.000 0.659 37 G HN 1.140 9.430 8.290 -0.000 0.000 0.533 38 T N -3.870 110.928 114.554 0.407 0.000 2.952 38 T HA 0.667 5.017 4.350 -0.001 0.000 0.286 38 T C 1.372 176.336 174.700 0.439 0.000 1.024 38 T CA 0.647 62.974 62.100 0.378 0.000 1.029 38 T CB 1.747 70.743 68.868 0.213 0.000 1.094 38 T HN 0.103 8.343 8.240 -0.000 0.000 0.515 39 T N 1.332 116.021 114.554 0.225 0.000 2.708 39 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 39 T C 2.407 177.191 174.700 0.140 0.000 1.037 39 T CA 1.554 63.715 62.100 0.102 0.000 1.146 39 T CB -0.905 67.985 68.868 0.037 0.000 0.865 39 T HN 0.825 9.065 8.240 -0.000 0.000 0.435 40 A N 1.241 124.149 122.820 0.147 0.000 1.978 40 A HA 0.066 4.386 4.320 -0.001 0.000 0.220 40 A C 2.554 180.249 177.584 0.185 0.000 1.170 40 A CA 1.899 54.023 52.037 0.146 0.000 0.636 40 A CB -1.242 17.827 19.000 0.115 0.000 0.810 40 A HN 0.531 8.681 8.150 -0.000 0.000 0.448 41 G N -0.507 108.436 108.800 0.238 0.000 2.394 41 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.215 41 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.215 41 G C 1.417 176.526 174.900 0.348 0.000 1.165 41 G CA 0.954 46.215 45.100 0.269 0.000 0.784 41 G HN 0.430 8.720 8.290 -0.000 0.000 0.535 42 L N 0.735 122.196 121.223 0.397 0.000 2.042 42 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 42 L C 2.837 179.919 176.870 0.353 0.000 1.076 42 L CA 1.939 56.952 54.840 0.289 0.000 0.749 42 L CB -0.745 41.268 42.059 -0.077 0.000 0.893 42 L HN 0.324 8.554 8.230 -0.000 0.000 0.432 43 Q N -1.305 118.701 119.800 0.343 0.000 2.119 43 Q HA -0.237 4.103 4.340 -0.001 0.000 0.201 43 Q C 2.206 178.347 176.000 0.235 0.000 0.972 43 Q CA 1.701 57.713 55.803 0.348 0.000 0.847 43 Q CB -0.158 28.747 28.738 0.278 0.000 0.903 43 Q HN 0.660 8.930 8.270 -0.000 0.000 0.433 44 Q N 0.390 120.311 119.800 0.201 0.000 2.061 44 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 44 Q C 2.110 178.203 176.000 0.156 0.000 0.984 44 Q CA 1.263 57.162 55.803 0.161 0.000 0.846 44 Q CB -0.158 28.657 28.738 0.130 0.000 0.902 44 Q HN 0.391 8.661 8.270 -0.000 0.000 0.421 45 I N 0.008 120.671 120.570 0.154 0.000 2.127 45 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 45 I C 2.612 178.780 176.117 0.086 0.000 1.075 45 I CA 1.401 62.763 61.300 0.103 0.000 1.334 45 I CB -0.487 37.602 38.000 0.149 0.000 1.040 45 I HN 0.363 8.573 8.210 -0.000 0.000 0.405 46 H N 1.373 120.432 119.070 -0.019 0.000 2.353 46 H HA -0.186 4.369 4.556 -0.001 0.000 0.300 46 H C 2.420 177.731 175.328 -0.027 0.000 1.090 46 H CA 1.885 57.869 56.048 -0.107 0.000 1.327 46 H CB 0.044 29.409 29.762 -0.660 0.000 1.383 46 H HN 0.224 8.504 8.280 -0.000 0.000 0.508 47 R N -0.658 119.907 120.500 0.107 0.000 2.115 47 R HA -0.175 4.165 4.340 -0.001 0.000 0.230 47 R C 2.093 178.382 176.300 -0.017 0.000 1.111 47 R CA 1.364 57.502 56.100 0.064 0.000 0.976 47 R CB -0.403 29.961 30.300 0.107 0.000 0.870 47 R HN 0.334 8.604 8.270 -0.000 0.000 0.445 48 Y N 0.779 121.010 120.300 -0.115 0.000 2.220 48 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 48 Y C 1.954 177.685 175.900 -0.283 0.000 1.129 48 Y CA 1.555 59.560 58.100 -0.158 0.000 1.161 48 Y CB 0.080 38.460 38.460 -0.132 0.000 0.997 48 Y HN 0.014 8.294 8.280 -0.000 0.000 0.522 49 L N -1.811 119.262 121.223 -0.249 0.000 2.156 49 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 49 L C 0.995 177.299 176.870 -0.942 0.000 1.095 49 L CA 1.155 55.568 54.840 -0.711 0.000 0.770 49 L CB -0.323 40.989 42.059 -1.245 0.000 0.914 49 L HN 0.213 8.443 8.230 -0.000 0.000 0.439 50 F N -0.787 118.956 119.950 -0.345 0.000 2.746 50 F HA 0.319 4.846 4.527 -0.001 0.000 0.320 50 F C 1.549 177.127 175.800 -0.370 0.000 1.097 50 F CA -0.923 56.781 58.000 -0.494 0.000 1.195 50 F CB -0.454 38.116 39.000 -0.718 0.000 1.056 50 F HN -0.158 8.142 8.300 -0.000 0.000 0.562 51 G N 0.163 108.877 108.800 -0.143 0.000 2.225 51 G HA2 0.326 4.286 3.960 -0.001 0.000 0.245 51 G HA3 0.326 4.286 3.960 -0.001 0.000 0.245 51 G C 1.204 176.031 174.900 -0.123 0.000 1.249 51 G CA 0.515 45.547 45.100 -0.113 0.000 0.919 51 G HN 0.777 9.067 8.290 -0.000 0.000 0.486 52 G N 1.237 109.981 108.800 -0.092 0.000 2.179 52 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 52 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 52 G C 1.032 175.876 174.900 -0.093 0.000 0.977 52 G CA 0.799 45.850 45.100 -0.082 0.000 0.641 52 G HN 0.743 9.033 8.290 -0.000 0.000 0.533 53 L N -2.097 119.044 121.223 -0.137 0.000 2.586 53 L HA 0.425 4.764 4.340 -0.001 0.000 0.204 53 L C 0.675 177.443 176.870 -0.170 0.000 1.053 53 L CA -0.040 54.690 54.840 -0.185 0.000 0.856 53 L CB 0.150 42.040 42.059 -0.282 0.000 1.192 53 L HN 0.077 8.307 8.230 -0.000 0.000 0.484 54 Y N 0.595 120.738 120.300 -0.260 0.000 2.342 54 Y HA 0.169 4.719 4.550 -0.001 0.000 0.334 54 Y C 0.885 176.505 175.900 -0.466 0.000 1.067 54 Y CA -1.650 56.112 58.100 -0.562 0.000 1.128 54 Y CB 0.855 38.559 38.460 -1.259 0.000 1.200 54 Y HN -0.072 8.208 8.280 -0.000 0.000 0.464 55 D N 2.011 122.351 120.400 -0.100 0.000 2.264 55 D HA -0.160 4.479 4.640 -0.001 0.000 0.208 55 D C 1.239 177.589 176.300 0.084 0.000 0.966 55 D CA 1.059 55.078 54.000 0.031 0.000 0.864 55 D CB 0.030 40.902 40.800 0.121 0.000 0.933 55 D HN 0.528 8.899 8.370 -0.000 0.000 0.499 56 F N -0.740 119.285 119.950 0.126 0.000 2.692 56 F HA 0.546 5.072 4.527 -0.001 0.000 0.303 56 F C 0.704 176.627 175.800 0.205 0.000 1.114 56 F CA -0.929 57.145 58.000 0.124 0.000 1.361 56 F CB -0.974 38.068 39.000 0.071 0.000 1.063 56 F HN -0.168 8.132 8.300 -0.000 0.000 0.550 57 A N 1.296 124.113 122.820 -0.004 0.000 2.566 57 A HA 0.389 4.708 4.320 -0.001 0.000 0.245 57 A C 1.678 179.427 177.584 0.276 0.000 1.056 57 A CA 0.634 52.760 52.037 0.148 0.000 0.757 57 A CB -0.928 18.085 19.000 0.022 0.000 0.979 57 A HN 1.414 9.564 8.150 -0.000 0.000 0.508 58 G N 1.514 110.578 108.800 0.440 0.000 2.184 58 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.264 58 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.264 58 G C 0.194 175.297 174.900 0.339 0.000 0.975 58 G CA 0.811 46.074 45.100 0.271 0.000 0.642 58 G HN 1.009 9.299 8.290 -0.000 0.000 0.536 59 Q N 0.298 120.309 119.800 0.350 0.000 2.241 59 Q HA 0.579 4.918 4.340 -0.001 0.000 0.254 59 Q C 0.354 176.507 176.000 0.255 0.000 0.917 59 Q CA -1.058 54.912 55.803 0.279 0.000 0.919 59 Q CB 1.578 30.451 28.738 0.225 0.000 1.237 59 Q HN 0.242 8.512 8.270 -0.000 0.000 0.434 60 I N 3.307 123.923 120.570 0.076 0.000 2.598 60 I HA -0.011 4.158 4.170 -0.001 0.000 0.284 60 I C 0.936 177.006 176.117 -0.077 0.000 1.140 60 I CA 0.296 61.537 61.300 -0.099 0.000 1.420 60 I CB -0.304 37.625 38.000 -0.118 0.000 1.387 60 I HN 0.620 8.830 8.210 -0.000 0.000 0.553 61 R N 5.470 125.880 120.500 -0.150 0.000 2.694 61 R HA 0.197 4.536 4.340 -0.001 0.000 0.268 61 R C -0.090 176.133 176.300 -0.128 0.000 1.061 61 R CA -0.222 55.785 56.100 -0.154 0.000 1.133 61 R CB 0.671 30.838 30.300 -0.222 0.000 1.020 61 R HN 0.576 8.846 8.270 -0.000 0.000 0.475 62 E N 0.154 120.287 120.200 -0.112 0.000 2.538 62 E HA 0.096 4.446 4.350 -0.001 0.000 0.207 62 E C -0.782 175.757 176.600 -0.103 0.000 1.002 62 E CA -0.124 56.221 56.400 -0.093 0.000 0.952 62 E CB 0.588 30.251 29.700 -0.061 0.000 1.031 62 E HN 0.557 8.917 8.360 -0.000 0.000 0.476 63 D N 0.528 120.853 120.400 -0.126 0.000 2.299 63 D HA 0.252 4.892 4.640 -0.001 0.000 0.243 63 D C -0.506 175.720 176.300 -0.123 0.000 0.982 63 D CA -0.502 53.426 54.000 -0.120 0.000 0.924 63 D CB 1.292 42.014 40.800 -0.130 0.000 1.238 63 D HN -0.084 8.286 8.370 -0.000 0.000 0.484 64 N N -0.183 118.454 118.700 -0.105 0.000 2.487 64 N HA 0.585 5.324 4.740 -0.001 0.000 0.292 64 N C -0.512 174.956 175.510 -0.070 0.000 1.108 64 N CA -0.537 52.458 53.050 -0.092 0.000 0.956 64 N CB 1.624 40.055 38.487 -0.093 0.000 1.176 64 N HN 0.340 8.720 8.380 -0.000 0.000 0.484 65 I N -2.082 118.473 120.570 -0.024 0.000 2.802 65 I HA 0.656 4.825 4.170 -0.001 0.000 0.298 65 I C -0.760 175.396 176.117 0.065 0.000 1.176 65 I CA -0.909 60.400 61.300 0.016 0.000 1.025 65 I CB 2.222 40.235 38.000 0.021 0.000 1.243 65 I HN 0.471 8.681 8.210 -0.000 0.000 0.424 66 S N 3.249 118.931 115.700 -0.029 0.000 2.632 66 S HA 0.748 5.218 4.470 -0.001 0.000 0.289 66 S C -1.042 173.445 174.600 -0.187 0.000 1.115 66 S CA -0.902 57.162 58.200 -0.226 0.000 0.889 66 S CB 2.420 65.479 63.200 -0.234 0.000 1.116 66 S HN 0.649 8.959 8.310 -0.000 0.000 0.486 67 K N 0.693 120.835 120.400 -0.429 0.000 2.468 67 K HA 0.667 4.987 4.320 -0.001 0.000 0.252 67 K C 0.765 177.197 176.600 -0.280 0.000 0.932 67 K CA 0.082 56.211 56.287 -0.264 0.000 0.794 67 K CB 1.140 33.547 32.500 -0.156 0.000 1.241 67 K HN 1.287 9.537 8.250 -0.000 0.000 0.428 68 G N 2.158 110.878 108.800 -0.133 0.000 2.596 68 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.295 68 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.295 68 G C 0.686 175.536 174.900 -0.083 0.000 1.240 68 G CA 0.337 45.392 45.100 -0.075 0.000 0.985 68 G HN 0.736 9.026 8.290 -0.000 0.000 0.555 69 G N 0.067 108.849 108.800 -0.030 0.000 3.181 69 G HA2 0.521 4.481 3.960 -0.001 0.000 0.219 69 G HA3 0.521 4.481 3.960 -0.001 0.000 0.219 69 G C 0.261 175.159 174.900 -0.004 0.000 1.182 69 G CA 0.845 45.930 45.100 -0.025 0.000 0.791 69 G HN 1.428 9.718 8.290 -0.000 0.000 0.537 70 F N -0.127 119.650 119.950 -0.288 0.000 2.477 70 F HA 0.688 5.214 4.527 -0.001 0.000 0.335 70 F C -0.305 175.101 175.800 -0.655 0.000 1.130 70 F CA -1.872 55.876 58.000 -0.421 0.000 0.948 70 F CB 1.477 40.239 39.000 -0.397 0.000 1.154 70 F HN -0.303 7.997 8.300 -0.000 0.000 0.439 71 R N 5.136 125.454 120.500 -0.305 0.000 2.248 71 R HA 0.263 4.602 4.340 -0.001 0.000 0.328 71 R C -1.024 175.080 176.300 -0.327 0.000 1.067 71 R CA -0.355 55.546 56.100 -0.333 0.000 0.924 71 R CB 0.218 30.435 30.300 -0.138 0.000 1.013 71 R HN 0.702 8.972 8.270 -0.000 0.000 0.454 72 F N 1.263 121.117 119.950 -0.160 0.000 2.485 72 F HA 0.140 4.666 4.527 -0.001 0.000 0.327 72 F C 1.450 177.204 175.800 -0.077 0.000 1.203 72 F CA -0.162 57.772 58.000 -0.111 0.000 1.295 72 F CB 0.108 38.974 39.000 -0.223 0.000 1.191 72 F HN 0.498 8.798 8.300 -0.000 0.000 0.588 73 A N 1.769 124.685 122.820 0.160 0.000 2.584 73 A HA -0.070 4.250 4.320 -0.001 0.000 0.239 73 A C 0.310 177.790 177.584 -0.173 0.000 1.043 73 A CA -0.173 51.877 52.037 0.020 0.000 0.756 73 A CB -0.738 18.297 19.000 0.059 0.000 0.963 73 A HN 0.857 9.007 8.150 -0.000 0.000 0.511 74 N N 1.473 119.898 118.700 -0.458 0.000 2.454 74 N HA 0.354 5.094 4.740 -0.001 0.000 0.260 74 N C 0.657 175.848 175.510 -0.532 0.000 1.218 74 N CA 0.375 53.088 53.050 -0.562 0.000 0.904 74 N CB 0.432 38.417 38.487 -0.836 0.000 1.065 74 N HN 0.913 9.293 8.380 -0.000 0.000 0.462 78 L N 1.519 122.722 121.223 -0.032 0.000 2.109 78 L HA 0.148 4.488 4.340 -0.001 0.000 0.207 78 L C 1.912 178.775 176.870 -0.011 0.000 1.086 78 L CA 1.823 56.641 54.840 -0.037 0.000 0.760 78 L CB -0.291 41.693 42.059 -0.126 0.000 0.910 78 L HN 0.223 8.453 8.230 -0.000 0.000 0.437 79 K N -0.386 120.008 120.400 -0.010 0.000 2.057 79 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 79 K C 1.937 178.548 176.600 0.018 0.000 1.050 79 K CA 1.588 57.869 56.287 -0.009 0.000 0.935 79 K CB -0.090 32.406 32.500 -0.007 0.000 0.715 79 K HN 0.290 8.540 8.250 -0.000 0.000 0.439 80 E N 0.914 121.142 120.200 0.048 0.000 2.077 80 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 80 E C 1.910 178.540 176.600 0.050 0.000 0.989 80 E CA 1.363 57.794 56.400 0.050 0.000 0.800 80 E CB -0.337 29.401 29.700 0.063 0.000 0.746 80 E HN 0.323 8.683 8.360 -0.000 0.000 0.452 81 A N 0.775 123.644 122.820 0.082 0.000 1.883 81 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 81 A C 2.239 179.842 177.584 0.031 0.000 1.186 81 A CA 1.524 53.602 52.037 0.069 0.000 0.624 81 A CB -0.869 18.200 19.000 0.115 0.000 0.822 81 A HN 0.229 8.379 8.150 -0.000 0.000 0.444 82 L N -0.627 120.599 121.223 0.005 0.000 2.131 82 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 82 L C 2.488 179.367 176.870 0.014 0.000 1.092 82 L CA 0.789 55.618 54.840 -0.018 0.000 0.759 82 L CB -0.516 41.507 42.059 -0.060 0.000 0.903 82 L HN 0.249 8.479 8.230 -0.000 0.000 0.435 83 V N -0.208 119.718 119.914 0.021 0.000 2.343 83 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 83 V C 2.595 178.713 176.094 0.039 0.000 1.051 83 V CA 1.605 63.924 62.300 0.032 0.000 1.036 83 V CB -0.449 31.390 31.823 0.027 0.000 0.654 83 V HN 0.399 8.589 8.190 -0.000 0.000 0.451 84 K N -0.268 120.152 120.400 0.034 0.000 2.062 84 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 84 K C 2.025 178.656 176.600 0.052 0.000 1.051 84 K CA 1.337 57.646 56.287 0.036 0.000 0.941 84 K CB -0.481 32.033 32.500 0.025 0.000 0.719 84 K HN 0.419 8.669 8.250 -0.000 0.000 0.440 85 I N 1.931 122.533 120.570 0.055 0.000 2.163 85 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 85 I C 2.455 178.649 176.117 0.128 0.000 1.085 85 I CA 1.610 62.957 61.300 0.079 0.000 1.347 85 I CB -0.447 37.583 38.000 0.050 0.000 1.044 85 I HN 0.298 8.508 8.210 -0.000 0.000 0.408 86 E N 0.337 120.614 120.200 0.128 0.000 2.338 86 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 86 E C 1.034 177.719 176.600 0.143 0.000 1.007 86 E CA 0.491 57.002 56.400 0.186 0.000 0.849 86 E CB -0.019 29.783 29.700 0.171 0.000 0.774 86 E HN 0.453 8.813 8.360 -0.000 0.000 0.506 90 E N -0.342 119.867 120.200 0.015 0.000 2.968 90 E HA 0.208 4.558 4.350 -0.001 0.000 0.202 90 E C 0.890 177.493 176.600 0.005 0.000 0.979 90 E CA -0.205 56.195 56.400 -0.001 0.000 1.192 90 E CB 0.865 30.546 29.700 -0.032 0.000 1.059 90 E HN 0.246 8.606 8.360 -0.000 0.000 0.470 91 R N 0.297 120.807 120.500 0.017 0.000 2.119 91 R HA 0.040 4.380 4.340 -0.001 0.000 0.222 91 R C 1.291 177.614 176.300 0.039 0.000 1.088 91 R CA 0.982 57.096 56.100 0.023 0.000 0.984 91 R CB 0.280 30.594 30.300 0.023 0.000 0.884 91 R HN -0.029 8.241 8.270 -0.000 0.000 0.447 92 T N -2.084 112.501 114.554 0.050 0.000 2.930 92 T HA 0.148 4.497 4.350 -0.001 0.000 0.290 92 T C 0.464 175.234 174.700 0.117 0.000 1.052 92 T CA -0.856 61.297 62.100 0.088 0.000 1.017 92 T CB 1.199 70.118 68.868 0.085 0.000 1.137 92 T HN 0.049 8.289 8.240 -0.000 0.000 0.511 93 F N 2.049 122.013 119.950 0.024 0.000 2.095 93 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 93 F C 1.961 177.794 175.800 0.056 0.000 1.104 93 F CA 2.121 60.140 58.000 0.032 0.000 1.232 93 F CB -0.200 38.818 39.000 0.030 0.000 0.987 93 F HN 0.706 9.006 8.300 -0.000 0.000 0.475 94 E N 0.515 120.734 120.200 0.033 0.000 2.051 94 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 94 E C 2.147 178.708 176.600 -0.065 0.000 0.991 94 E CA 1.792 58.165 56.400 -0.045 0.000 0.799 94 E CB -0.435 29.310 29.700 0.074 0.000 0.748 94 E HN 0.548 8.908 8.360 -0.000 0.000 0.449 95 E N 0.037 120.229 120.200 -0.013 0.000 2.085 95 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 95 E C 2.089 178.685 176.600 -0.006 0.000 0.994 95 E CA 0.956 57.357 56.400 0.001 0.000 0.801 95 E CB -0.157 29.555 29.700 0.020 0.000 0.743 95 E HN 0.269 8.629 8.360 -0.000 0.000 0.453 96 I N 0.840 121.383 120.570 -0.046 0.000 2.202 96 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 96 I C 2.147 178.253 176.117 -0.019 0.000 1.091 96 I CA 0.591 61.866 61.300 -0.041 0.000 1.368 96 I CB -0.159 37.798 38.000 -0.071 0.000 1.058 96 I HN 0.141 8.351 8.210 -0.000 0.000 0.410 97 I N 1.157 121.619 120.570 -0.179 0.000 2.226 97 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 97 I C 2.858 179.016 176.117 0.069 0.000 1.100 97 I CA 1.643 62.895 61.300 -0.079 0.000 1.374 97 I CB -1.686 36.123 38.000 -0.319 0.000 1.057 97 I HN 0.175 8.386 8.210 -0.000 0.000 0.413 98 A N 0.620 123.450 122.820 0.017 0.000 1.908 98 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 98 A C 2.476 180.122 177.584 0.103 0.000 1.181 98 A CA 1.997 54.061 52.037 0.045 0.000 0.627 98 A CB -0.578 18.435 19.000 0.023 0.000 0.818 98 A HN 0.407 8.557 8.150 -0.000 0.000 0.445 99 K N -1.903 118.588 120.400 0.151 0.000 2.057 99 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 99 K C 1.959 178.784 176.600 0.376 0.000 1.050 99 K CA 1.537 57.968 56.287 0.240 0.000 0.935 99 K CB -0.381 32.271 32.500 0.253 0.000 0.715 99 K HN 0.488 8.738 8.250 -0.000 0.000 0.439 100 Y N 1.312 121.791 120.300 0.299 0.000 2.165 100 Y HA -0.228 4.322 4.550 -0.001 0.000 0.286 100 Y C 1.818 177.845 175.900 0.212 0.000 1.155 100 Y CA 1.263 59.579 58.100 0.360 0.000 1.164 100 Y CB -0.521 38.128 38.460 0.315 0.000 0.978 100 Y HN -0.158 8.122 8.280 -0.000 0.000 0.513 101 V N 0.612 120.555 119.914 0.049 0.000 2.295 101 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 101 V C 1.417 177.490 176.094 -0.036 0.000 1.049 101 V CA 1.648 63.902 62.300 -0.076 0.000 1.024 101 V CB -0.604 31.209 31.823 -0.017 0.000 0.648 101 V HN 0.274 8.464 8.190 -0.000 0.000 0.447 105 I N 1.260 121.967 120.570 0.228 0.000 2.286 105 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 105 I C 2.282 178.590 176.117 0.317 0.000 1.115 105 I CA 1.475 62.989 61.300 0.357 0.000 1.392 105 I CB -0.234 37.866 38.000 0.167 0.000 1.065 105 I HN 0.350 8.560 8.210 -0.000 0.000 0.418 106 A N -0.609 122.290 122.820 0.132 0.000 1.873 106 A HA -0.253 4.066 4.320 -0.001 0.000 0.215 106 A C 1.054 178.634 177.584 -0.008 0.000 1.186 106 A CA 1.275 53.334 52.037 0.037 0.000 0.616 106 A CB -0.639 18.323 19.000 -0.064 0.000 0.823 106 A HN 0.608 8.758 8.150 -0.000 0.000 0.442 107 H N -1.079 117.831 119.070 -0.266 0.000 2.680 107 H HA -0.085 4.470 4.556 -0.001 0.000 0.328 107 H C -1.889 173.164 175.328 -0.458 0.000 1.139 107 H CA 0.713 56.487 56.048 -0.456 0.000 1.124 107 H CB -0.758 28.459 29.762 -0.910 0.000 1.584 107 H HN 0.393 8.673 8.280 -0.000 0.000 0.410 108 P HA -0.093 4.327 4.420 -0.000 0.000 0.230 108 P C -0.079 176.709 177.300 -0.853 0.000 1.158 108 P CA 1.055 63.714 63.100 -0.735 0.000 0.769 108 P CB 0.218 31.332 31.700 -0.976 0.000 0.807 109 F N -1.512 118.251 119.950 -0.311 0.000 2.523 109 F HA 0.324 4.850 4.527 -0.001 0.000 0.329 109 F C 1.986 177.573 175.800 -0.356 0.000 1.061 109 F CA -1.115 56.691 58.000 -0.325 0.000 0.967 109 F CB 0.302 39.051 39.000 -0.418 0.000 1.218 109 F HN -0.399 7.901 8.300 -0.000 0.000 0.480 110 L N -0.180 120.824 121.223 -0.364 0.000 2.083 110 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 110 L C 0.584 177.220 176.870 -0.390 0.000 1.083 110 L CA 1.529 56.008 54.840 -0.600 0.000 0.752 110 L CB -0.184 41.121 42.059 -1.257 0.000 0.899 110 L HN 0.552 8.782 8.230 -0.000 0.000 0.433 111 E N -1.947 118.136 120.200 -0.195 0.000 2.433 111 E HA 0.349 4.698 4.350 -0.001 0.000 0.278 111 E C -0.084 176.540 176.600 0.039 0.000 0.976 111 E CA 0.225 56.551 56.400 -0.124 0.000 0.793 111 E CB 1.864 31.354 29.700 -0.350 0.000 1.311 111 E HN 0.031 8.391 8.360 -0.000 0.000 0.460 112 G N 1.765 110.547 108.800 -0.029 0.000 2.143 112 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 112 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 112 G C 0.717 175.772 174.900 0.258 0.000 0.991 112 G CA 0.580 45.696 45.100 0.026 0.000 0.689 112 G HN 0.462 8.752 8.290 -0.000 0.000 0.522 113 N N 0.573 119.318 118.700 0.075 0.000 2.106 113 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 113 N C 2.482 178.019 175.510 0.046 0.000 1.029 113 N CA 1.747 54.773 53.050 -0.040 0.000 0.848 113 N CB -0.568 37.411 38.487 -0.846 0.000 1.007 113 N HN 0.539 8.919 8.380 -0.000 0.000 0.423 114 G N 1.569 110.406 108.800 0.062 0.000 2.446 114 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 114 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 114 G C 1.792 176.823 174.900 0.217 0.000 1.168 114 G CA 0.628 45.842 45.100 0.190 0.000 0.771 114 G HN 0.306 8.596 8.290 -0.000 0.000 0.551 115 R N 0.604 121.235 120.500 0.219 0.000 2.062 115 R HA 0.005 4.345 4.340 -0.001 0.000 0.229 115 R C 3.163 179.581 176.300 0.196 0.000 1.128 115 R CA 1.490 57.699 56.100 0.181 0.000 0.960 115 R CB -0.335 30.112 30.300 0.245 0.000 0.855 115 R HN 0.509 8.779 8.270 -0.000 0.000 0.432 116 S N -0.048 115.823 115.700 0.285 0.000 2.368 116 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 116 S C 1.890 176.677 174.600 0.312 0.000 1.030 116 S CA 1.652 60.019 58.200 0.278 0.000 0.999 116 S CB -0.503 62.906 63.200 0.348 0.000 0.844 116 S HN 0.212 8.522 8.310 -0.000 0.000 0.459 117 T N 1.842 116.589 114.554 0.322 0.000 2.951 117 T HA 0.100 4.450 4.350 -0.001 0.000 0.268 117 T C 1.904 176.932 174.700 0.546 0.000 1.073 117 T CA 0.860 63.211 62.100 0.418 0.000 1.134 117 T CB -0.213 68.849 68.868 0.324 0.000 0.884 117 T HN 0.413 8.653 8.240 -0.000 0.000 0.479 118 R N 0.512 121.233 120.500 0.369 0.000 2.096 118 R HA 0.053 4.392 4.340 -0.001 0.000 0.235 118 R C 2.340 178.790 176.300 0.249 0.000 1.127 118 R CA 1.122 57.346 56.100 0.207 0.000 0.968 118 R CB -0.481 29.683 30.300 -0.227 0.000 0.861 118 R HN 0.402 8.672 8.270 -0.000 0.000 0.440 119 I N -0.935 119.777 120.570 0.237 0.000 2.252 119 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 119 I C 2.248 178.531 176.117 0.278 0.000 1.102 119 I CA 1.154 62.604 61.300 0.251 0.000 1.385 119 I CB -0.307 37.812 38.000 0.199 0.000 1.064 119 I HN 0.312 8.522 8.210 -0.000 0.000 0.414 120 W N 1.565 122.949 121.300 0.138 0.000 2.358 120 W HA -0.262 4.397 4.660 -0.000 0.000 0.303 120 W C 2.331 178.923 176.519 0.122 0.000 1.208 120 W CA 1.519 58.944 57.345 0.134 0.000 1.274 120 W CB -0.260 29.311 29.460 0.185 0.000 1.138 120 W HN 0.091 8.271 8.180 -0.000 0.000 0.515 121 L N 1.163 122.585 121.223 0.332 0.000 1.989 121 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 121 L C 1.947 178.813 176.870 -0.007 0.000 1.071 121 L CA 2.588 57.469 54.840 0.067 0.000 0.749 121 L CB -1.328 40.660 42.059 -0.119 0.000 0.890 121 L HN -0.129 8.101 8.230 -0.000 0.000 0.431 122 D N -0.447 120.025 120.400 0.119 0.000 2.149 122 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 122 D C 2.349 178.663 176.300 0.023 0.000 0.990 122 D CA 1.555 55.622 54.000 0.111 0.000 0.839 122 D CB -0.175 40.768 40.800 0.238 0.000 0.948 122 D HN 0.394 8.764 8.370 -0.000 0.000 0.460 123 L N 0.120 121.331 121.223 -0.020 0.000 2.083 123 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 123 L C 2.497 179.276 176.870 -0.152 0.000 1.083 123 L CA 0.559 55.347 54.840 -0.088 0.000 0.752 123 L CB -0.250 41.734 42.059 -0.125 0.000 0.899 123 L HN -0.040 8.190 8.230 -0.000 0.000 0.433 124 V N 0.058 119.821 119.914 -0.252 0.000 2.307 124 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 124 V C 2.385 178.403 176.094 -0.127 0.000 1.045 124 V CA 1.580 63.724 62.300 -0.260 0.000 1.024 124 V CB -0.403 31.169 31.823 -0.418 0.000 0.651 124 V HN 0.334 8.524 8.190 -0.000 0.000 0.449 125 L N -0.200 120.974 121.223 -0.082 0.000 2.079 125 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 125 L C 2.627 179.488 176.870 -0.016 0.000 1.081 125 L CA 1.822 56.651 54.840 -0.018 0.000 0.752 125 L CB -0.627 41.440 42.059 0.012 0.000 0.896 125 L HN 0.306 8.536 8.230 -0.000 0.000 0.433 126 K N 0.612 120.997 120.400 -0.027 0.000 2.031 126 K HA -0.212 4.107 4.320 -0.001 0.000 0.205 126 K C 2.255 178.838 176.600 -0.027 0.000 1.049 126 K CA 1.294 57.569 56.287 -0.020 0.000 0.939 126 K CB 0.028 32.521 32.500 -0.011 0.000 0.717 126 K HN 0.130 8.380 8.250 -0.000 0.000 0.438 127 K N 0.385 120.758 120.400 -0.045 0.000 2.032 127 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 127 K C 1.545 178.127 176.600 -0.031 0.000 1.048 127 K CA 1.628 57.889 56.287 -0.044 0.000 0.927 127 K CB 0.016 32.477 32.500 -0.064 0.000 0.712 127 K HN 0.205 8.455 8.250 -0.000 0.000 0.441 128 N N -0.217 118.466 118.700 -0.029 0.000 2.432 128 N HA 0.025 4.765 4.740 -0.001 0.000 0.174 128 N C 1.469 176.980 175.510 0.002 0.000 1.037 128 N CA 0.655 53.697 53.050 -0.014 0.000 0.892 128 N CB 0.468 38.946 38.487 -0.015 0.000 1.049 128 N HN 0.194 8.574 8.380 -0.000 0.000 0.442 129 L N 0.130 121.357 121.223 0.007 0.000 2.817 129 L HA 0.251 4.591 4.340 -0.001 0.000 0.248 129 L C -0.129 176.741 176.870 0.000 0.000 1.133 129 L CA -0.039 54.810 54.840 0.016 0.000 0.935 129 L CB 0.338 42.425 42.059 0.046 0.000 1.266 129 L HN -0.173 8.057 8.230 -0.000 0.000 0.535 130 K N 1.135 121.531 120.400 -0.006 0.000 3.071 130 K HA -0.173 4.146 4.320 -0.001 0.000 0.265 130 K C -0.602 175.988 176.600 -0.016 0.000 1.060 130 K CA 0.912 57.192 56.287 -0.012 0.000 0.767 130 K CB -1.204 31.288 32.500 -0.013 0.000 1.241 130 K HN 0.323 8.573 8.250 -0.000 0.000 0.486 131 K N -0.883 119.509 120.400 -0.014 0.000 2.480 131 K HA 0.757 5.077 4.320 -0.001 0.000 0.258 131 K C -0.668 175.918 176.600 -0.024 0.000 0.990 131 K CA -0.788 55.483 56.287 -0.026 0.000 0.857 131 K CB 2.591 35.071 32.500 -0.032 0.000 1.384 131 K HN -0.006 8.244 8.250 -0.000 0.000 0.446 132 V N -2.510 117.375 119.914 -0.048 0.000 3.159 132 V HA 0.542 4.662 4.120 -0.001 0.000 0.308 132 V C -0.662 175.335 176.094 -0.162 0.000 1.190 132 V CA -1.080 61.184 62.300 -0.059 0.000 1.037 132 V CB 1.710 33.523 31.823 -0.016 0.000 1.060 132 V HN 0.431 8.621 8.190 -0.000 0.000 0.437 133 V N 2.164 121.886 119.914 -0.320 0.000 2.555 133 V HA 0.262 4.381 4.120 -0.001 0.000 0.286 133 V C 0.670 176.409 176.094 -0.592 0.000 1.044 133 V CA -0.060 61.846 62.300 -0.656 0.000 1.026 133 V CB 0.763 31.683 31.823 -1.504 0.000 0.981 133 V HN 0.937 9.127 8.190 -0.000 0.000 0.480 134 N N 3.869 122.349 118.700 -0.366 0.000 2.895 134 N HA 0.098 4.838 4.740 -0.001 0.000 0.277 134 N C 0.657 176.096 175.510 -0.117 0.000 1.185 134 N CA -0.066 52.874 53.050 -0.185 0.000 1.106 134 N CB -0.063 38.361 38.487 -0.106 0.000 1.422 134 N HN 0.726 9.106 8.380 -0.000 0.000 0.521 135 W N 0.948 122.252 121.300 0.008 0.000 2.364 135 W HA -0.196 4.464 4.660 -0.000 0.000 0.281 135 W C 2.226 178.769 176.519 0.040 0.000 1.219 135 W CA 0.530 57.897 57.345 0.037 0.000 1.220 135 W CB 0.002 29.450 29.460 -0.021 0.000 1.127 135 W HN 0.595 8.775 8.180 -0.000 0.000 0.556 136 Q N -0.081 119.841 119.800 0.203 0.000 2.291 136 Q HA -0.176 4.164 4.340 -0.001 0.000 0.206 136 Q C 1.075 177.151 176.000 0.128 0.000 0.976 136 Q CA 1.431 57.310 55.803 0.127 0.000 0.875 136 Q CB -0.560 28.217 28.738 0.065 0.000 0.927 136 Q HN 0.263 8.533 8.270 -0.000 0.000 0.450 137 N N 0.347 119.119 118.700 0.119 0.000 2.236 137 N HA 0.131 4.871 4.740 -0.001 0.000 0.196 137 N C -0.849 174.753 175.510 0.153 0.000 1.114 137 N CA 0.092 53.205 53.050 0.104 0.000 0.859 137 N CB 1.263 39.780 38.487 0.050 0.000 0.982 137 N HN 0.015 8.395 8.380 -0.000 0.000 0.493 138 V N 2.117 122.177 119.914 0.243 0.000 2.348 138 V HA 0.140 4.260 4.120 -0.001 0.000 0.270 138 V C 0.595 176.940 176.094 0.418 0.000 1.037 138 V CA -0.927 61.564 62.300 0.319 0.000 0.872 138 V CB 0.850 32.912 31.823 0.398 0.000 1.002 138 V HN 0.187 8.377 8.190 -0.000 0.000 0.464 139 S N 4.531 120.422 115.700 0.319 0.000 2.549 139 S HA 0.093 4.563 4.470 -0.001 0.000 0.286 139 S C 1.224 176.046 174.600 0.369 0.000 1.314 139 S CA -0.054 58.344 58.200 0.330 0.000 1.062 139 S CB 0.715 64.052 63.200 0.228 0.000 0.865 139 S HN 0.792 9.102 8.310 -0.000 0.000 0.498 140 K N 2.497 123.167 120.400 0.450 0.000 2.044 140 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 140 K C 1.916 178.602 176.600 0.145 0.000 1.049 140 K CA 2.171 58.646 56.287 0.313 0.000 0.927 140 K CB -0.920 31.715 32.500 0.225 0.000 0.713 140 K HN 0.824 9.074 8.250 -0.000 0.000 0.443 141 T N 1.832 116.474 114.554 0.145 0.000 2.684 141 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 141 T C 1.819 176.569 174.700 0.083 0.000 1.036 141 T CA 1.550 63.706 62.100 0.094 0.000 1.148 141 T CB -0.136 68.790 68.868 0.097 0.000 0.863 141 T HN 0.176 8.416 8.240 -0.000 0.000 0.436 142 L N -0.664 120.631 121.223 0.120 0.000 2.072 142 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 142 L C 2.397 179.330 176.870 0.106 0.000 1.079 142 L CA 1.301 56.209 54.840 0.113 0.000 0.752 142 L CB -0.577 41.567 42.059 0.141 0.000 0.906 142 L HN 0.250 8.480 8.230 -0.000 0.000 0.436 143 Y N 0.995 121.295 120.300 0.000 0.000 2.145 143 Y HA -0.255 4.295 4.550 -0.001 0.000 0.286 143 Y C 2.340 178.201 175.900 -0.065 0.000 1.145 143 Y CA 1.589 59.651 58.100 -0.063 0.000 1.148 143 Y CB -0.248 38.003 38.460 -0.349 0.000 0.981 143 Y HN -0.022 8.258 8.280 -0.000 0.000 0.507 144 L N -0.166 120.948 121.223 -0.181 0.000 2.046 144 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 144 L C 2.583 179.373 176.870 -0.133 0.000 1.077 144 L CA 1.648 56.376 54.840 -0.186 0.000 0.747 144 L CB -0.740 41.295 42.059 -0.040 0.000 0.896 144 L HN 0.299 8.529 8.230 -0.000 0.000 0.432 145 Q N 0.130 119.891 119.800 -0.066 0.000 2.030 145 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 145 Q C 1.340 177.302 176.000 -0.063 0.000 0.986 145 Q CA 1.175 56.955 55.803 -0.038 0.000 0.843 145 Q CB -0.243 28.493 28.738 -0.004 0.000 0.904 145 Q HN 0.552 8.822 8.270 -0.000 0.000 0.420 149 R N 1.993 122.421 120.500 -0.121 0.000 2.148 149 R HA -0.014 4.325 4.340 -0.001 0.000 0.227 149 R C 2.012 178.197 176.300 -0.191 0.000 1.103 149 R CA 2.079 58.090 56.100 -0.148 0.000 0.983 149 R CB -0.365 29.878 30.300 -0.096 0.000 0.874 149 R HN 0.219 8.489 8.270 -0.000 0.000 0.451 150 S N -0.232 115.358 115.700 -0.183 0.000 2.400 150 S HA -0.017 4.452 4.470 -0.001 0.000 0.232 150 S C -0.899 173.585 174.600 -0.194 0.000 1.025 150 S CA 0.778 58.886 58.200 -0.153 0.000 0.993 150 S CB -1.142 61.996 63.200 -0.104 0.000 0.808 150 S HN 0.260 8.570 8.310 -0.000 0.000 0.478 151 P HA 0.031 4.451 4.420 -0.000 0.000 0.219 151 P C 1.477 178.648 177.300 -0.215 0.000 1.146 151 P CA 0.691 63.610 63.100 -0.301 0.000 0.808 151 P CB -0.040 31.348 31.700 -0.521 0.000 0.779 152 V N -1.791 117.997 119.914 -0.210 0.000 2.575 152 V HA 0.093 4.213 4.120 -0.001 0.000 0.242 152 V C 0.809 176.833 176.094 -0.117 0.000 1.045 152 V CA 1.031 63.240 62.300 -0.152 0.000 1.065 152 V CB -0.407 31.328 31.823 -0.147 0.000 0.717 152 V HN 0.150 8.340 8.190 -0.000 0.000 0.467 153 N N 0.478 119.107 118.700 -0.118 0.000 2.616 153 N HA 0.088 4.827 4.740 -0.001 0.000 0.281 153 N C -0.691 174.761 175.510 -0.097 0.000 1.145 153 N CA -0.155 52.835 53.050 -0.100 0.000 0.919 153 N CB 1.723 40.151 38.487 -0.097 0.000 1.509 153 N HN 0.272 8.652 8.380 -0.000 0.000 0.537 154 D N 3.007 123.359 120.400 -0.081 0.000 2.324 154 D HA -0.057 4.583 4.640 -0.001 0.000 0.235 154 D C 1.725 177.984 176.300 -0.068 0.000 1.095 154 D CA -0.243 53.723 54.000 -0.057 0.000 0.871 154 D CB 0.183 40.966 40.800 -0.029 0.000 0.906 154 D HN 0.416 8.786 8.370 -0.000 0.000 0.522 155 L N 0.900 122.042 121.223 -0.135 0.000 1.990 155 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 155 L C 2.003 178.742 176.870 -0.218 0.000 1.072 155 L CA 2.008 56.684 54.840 -0.274 0.000 0.755 155 L CB -0.694 41.163 42.059 -0.337 0.000 0.889 155 L HN -0.001 8.229 8.230 -0.000 0.000 0.432 156 E N -0.878 119.259 120.200 -0.106 0.000 2.058 156 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 156 E C 2.153 178.805 176.600 0.087 0.000 0.997 156 E CA 1.550 57.949 56.400 -0.001 0.000 0.801 156 E CB -0.369 29.329 29.700 -0.003 0.000 0.746 156 E HN 0.443 8.803 8.360 -0.000 0.000 0.450 157 L N 1.226 122.493 121.223 0.074 0.000 2.056 157 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 157 L C 2.165 179.179 176.870 0.240 0.000 1.078 157 L CA 1.647 56.580 54.840 0.154 0.000 0.749 157 L CB -0.148 41.990 42.059 0.132 0.000 0.901 157 L HN -0.065 8.165 8.230 -0.000 0.000 0.433 158 R N -1.613 119.019 120.500 0.221 0.000 2.081 158 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 158 R C 2.167 178.814 176.300 0.579 0.000 1.131 158 R CA 1.503 57.856 56.100 0.421 0.000 0.960 158 R CB -0.492 30.019 30.300 0.352 0.000 0.856 158 R HN 0.269 8.539 8.270 -0.000 0.000 0.436 159 F N 0.473 120.521 119.950 0.163 0.000 2.325 159 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 159 F C 2.058 177.914 175.800 0.093 0.000 1.090 159 F CA 0.443 58.506 58.000 0.104 0.000 1.392 159 F CB -0.565 38.479 39.000 0.072 0.000 1.053 159 F HN 0.000 8.300 8.300 -0.000 0.000 0.521 160 L N -0.445 120.961 121.223 0.305 0.000 2.068 160 L HA -0.039 4.300 4.340 -0.001 0.000 0.204 160 L C 1.960 178.936 176.870 0.176 0.000 1.076 160 L CA 1.668 56.637 54.840 0.214 0.000 0.753 160 L CB -0.671 41.522 42.059 0.222 0.000 0.910 160 L HN 0.016 8.246 8.230 -0.000 0.000 0.439 161 L N -0.527 120.839 121.223 0.238 0.000 2.131 161 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 161 L C 2.553 179.478 176.870 0.091 0.000 1.087 161 L CA 1.224 56.169 54.840 0.174 0.000 0.767 161 L CB -0.552 41.667 42.059 0.267 0.000 0.917 161 L HN 0.292 8.522 8.230 -0.000 0.000 0.441 162 K N 0.411 120.864 120.400 0.087 0.000 2.097 162 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 162 K C 1.638 178.106 176.600 -0.220 0.000 1.049 162 K CA 1.492 57.579 56.287 -0.332 0.000 0.933 162 K CB 0.007 32.270 32.500 -0.396 0.000 0.717 162 K HN 0.142 8.392 8.250 -0.000 0.000 0.442 163 D N 0.411 120.746 120.400 -0.108 0.000 2.311 163 D HA -0.108 4.532 4.640 -0.001 0.000 0.212 163 D C 0.410 176.658 176.300 -0.087 0.000 0.972 163 D CA 0.835 54.778 54.000 -0.095 0.000 0.887 163 D CB 0.059 40.834 40.800 -0.042 0.000 0.915 163 D HN 0.271 8.641 8.370 -0.000 0.000 0.497 164 N N -0.106 118.537 118.700 -0.096 0.000 2.377 164 N HA 0.113 4.853 4.740 -0.001 0.000 0.259 164 N C -0.189 175.226 175.510 -0.158 0.000 1.332 164 N CA -0.084 52.902 53.050 -0.107 0.000 0.877 164 N CB 1.481 39.916 38.487 -0.086 0.000 1.299 164 N HN 0.124 8.504 8.380 -0.000 0.000 0.501 165 L N 0.320 121.448 121.223 -0.159 0.000 2.439 165 L HA 0.374 4.714 4.340 -0.001 0.000 0.261 165 L C 0.825 177.620 176.870 -0.125 0.000 1.153 165 L CA 0.164 54.911 54.840 -0.155 0.000 0.808 165 L CB 1.328 43.291 42.059 -0.160 0.000 1.126 165 L HN -0.103 8.127 8.230 -0.000 0.000 0.460 166 T N -1.448 113.041 114.554 -0.109 0.000 2.909 166 T HA 0.281 4.631 4.350 -0.001 0.000 0.299 166 T C -0.337 174.324 174.700 -0.066 0.000 1.073 166 T CA -0.703 61.348 62.100 -0.082 0.000 0.999 166 T CB 1.348 70.171 68.868 -0.075 0.000 1.098 166 T HN 0.709 8.949 8.240 -0.000 0.000 0.477 167 D N 1.536 121.904 120.400 -0.053 0.000 2.340 167 D HA 0.147 4.787 4.640 -0.001 0.000 0.217 167 D C 0.220 176.501 176.300 -0.033 0.000 1.081 167 D CA -0.274 53.702 54.000 -0.041 0.000 0.842 167 D CB 0.227 41.005 40.800 -0.036 0.000 0.934 167 D HN 0.321 8.691 8.370 -0.000 0.000 0.511 168 D N 1.129 121.508 120.400 -0.036 0.000 2.713 168 D HA -0.014 4.626 4.640 -0.001 0.000 0.229 168 D C 1.599 177.880 176.300 -0.031 0.000 1.136 168 D CA -0.268 53.715 54.000 -0.029 0.000 1.010 168 D CB 0.695 41.477 40.800 -0.029 0.000 1.084 168 D HN 0.114 8.484 8.370 -0.000 0.000 0.495 169 V N -0.801 119.099 119.914 -0.023 0.000 3.217 169 V HA 0.045 4.165 4.120 -0.001 0.000 0.264 169 V C 0.636 176.722 176.094 -0.013 0.000 1.135 169 V CA 0.979 63.268 62.300 -0.018 0.000 1.142 169 V CB 0.054 31.873 31.823 -0.007 0.000 0.754 169 V HN 0.095 8.285 8.190 -0.000 0.000 0.484 170 D N 0.194 120.586 120.400 -0.014 0.000 2.479 170 D HA 0.138 4.778 4.640 -0.001 0.000 0.218 170 D C 0.399 176.687 176.300 -0.020 0.000 1.177 170 D CA -0.050 53.946 54.000 -0.007 0.000 0.830 170 D CB -0.120 40.686 40.800 0.010 0.000 1.014 170 D HN 0.501 8.871 8.370 -0.000 0.000 0.503 171 N N 1.855 120.536 118.700 -0.032 0.000 2.468 171 N HA -0.030 4.710 4.740 -0.001 0.000 0.265 171 N C 1.517 177.006 175.510 -0.036 0.000 1.199 171 N CA -0.069 52.967 53.050 -0.022 0.000 0.928 171 N CB 1.156 39.630 38.487 -0.023 0.000 1.059 171 N HN 0.101 8.481 8.380 -0.000 0.000 0.467 172 R N 3.160 123.678 120.500 0.029 0.000 2.103 172 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 172 R C 1.490 177.879 176.300 0.148 0.000 1.142 172 R CA 1.636 57.815 56.100 0.131 0.000 0.960 172 R CB -0.250 30.188 30.300 0.229 0.000 0.858 172 R HN 0.540 8.810 8.270 -0.000 0.000 0.439 173 E N 1.049 121.296 120.200 0.079 0.000 2.072 173 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 173 E C 1.909 178.514 176.600 0.009 0.000 0.985 173 E CA 1.360 57.798 56.400 0.064 0.000 0.801 173 E CB -0.093 29.628 29.700 0.035 0.000 0.750 173 E HN 0.470 8.830 8.360 -0.000 0.000 0.452 174 I N 0.098 120.647 120.570 -0.035 0.000 2.179 174 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 174 I C 2.196 178.228 176.117 -0.141 0.000 1.088 174 I CA 0.942 62.204 61.300 -0.063 0.000 1.357 174 I CB -0.222 37.740 38.000 -0.063 0.000 1.051 174 I HN 0.167 8.377 8.210 -0.000 0.000 0.409 175 I N 0.019 120.418 120.570 -0.285 0.000 2.113 175 I HA -0.313 3.856 4.170 -0.001 0.000 0.238 175 I C 2.289 178.029 176.117 -0.629 0.000 1.070 175 I CA 1.899 62.826 61.300 -0.621 0.000 1.332 175 I CB -0.363 37.046 38.000 -0.985 0.000 1.044 175 I HN 0.049 8.259 8.210 -0.000 0.000 0.402 176 F N 0.594 120.428 119.950 -0.194 0.000 2.206 176 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 176 F C 2.445 178.177 175.800 -0.113 0.000 1.090 176 F CA 0.852 58.756 58.000 -0.160 0.000 1.323 176 F CB -0.352 38.576 39.000 -0.120 0.000 1.028 176 F HN -0.145 8.155 8.300 -0.000 0.000 0.492 177 K N 0.459 120.896 120.400 0.063 0.000 2.211 177 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 177 K C 2.308 178.913 176.600 0.009 0.000 1.050 177 K CA 1.090 57.394 56.287 0.028 0.000 0.945 177 K CB -1.100 31.416 32.500 0.026 0.000 0.732 177 K HN 0.374 8.624 8.250 -0.000 0.000 0.451 178 G N 1.548 110.345 108.800 -0.005 0.000 2.404 178 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 178 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 178 G C 1.695 176.551 174.900 -0.073 0.000 1.174 178 G CA 0.379 45.509 45.100 0.050 0.000 0.780 178 G HN 0.165 8.455 8.290 -0.000 0.000 0.537 179 I N 0.594 121.082 120.570 -0.137 0.000 2.163 179 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 179 I C 2.789 178.871 176.117 -0.058 0.000 1.085 179 I CA 1.382 62.604 61.300 -0.129 0.000 1.347 179 I CB -0.252 37.674 38.000 -0.123 0.000 1.044 179 I HN 0.257 8.467 8.210 -0.000 0.000 0.408 180 E N 0.048 120.232 120.200 -0.026 0.000 2.085 180 E HA -0.321 4.029 4.350 -0.001 0.000 0.194 180 E C 2.111 178.729 176.600 0.030 0.000 0.994 180 E CA 1.391 57.800 56.400 0.014 0.000 0.801 180 E CB -0.075 29.622 29.700 -0.004 0.000 0.743 180 E HN 0.377 8.737 8.360 -0.000 0.000 0.453 181 Q N 0.450 120.202 119.800 -0.079 0.000 2.049 181 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 181 Q C 2.166 177.795 176.000 -0.618 0.000 0.971 181 Q CA 1.687 57.365 55.803 -0.208 0.000 0.833 181 Q CB -0.358 28.297 28.738 -0.137 0.000 0.896 181 Q HN 0.087 8.357 8.270 -0.000 0.000 0.434 182 S N -0.963 114.378 115.700 -0.599 0.000 2.365 182 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 182 S C 1.868 176.310 174.600 -0.263 0.000 1.039 182 S CA 1.551 59.366 58.200 -0.641 0.000 1.033 182 S CB -0.683 62.233 63.200 -0.474 0.000 0.887 182 S HN 0.685 8.995 8.310 -0.000 0.000 0.447 183 Y N 0.360 120.552 120.300 -0.181 0.000 2.293 183 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 183 Y C 2.080 178.009 175.900 0.048 0.000 1.137 183 Y CA 1.823 59.907 58.100 -0.026 0.000 1.202 183 Y CB -0.768 37.692 38.460 0.000 0.000 0.990 183 Y HN 0.471 8.751 8.280 -0.000 0.000 0.537 184 Y N -0.175 120.005 120.300 -0.198 0.000 2.293 184 Y HA -0.246 4.303 4.550 -0.001 0.000 0.291 184 Y C 1.634 177.498 175.900 -0.061 0.000 1.137 184 Y CA 1.344 59.332 58.100 -0.186 0.000 1.202 184 Y CB -0.966 37.457 38.460 -0.062 0.000 0.990 184 Y HN 0.204 8.484 8.280 -0.000 0.000 0.537 185 Y N 0.547 120.752 120.300 -0.158 0.000 2.256 185 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 185 Y C 1.562 177.377 175.900 -0.143 0.000 1.155 185 Y CA 1.599 59.600 58.100 -0.164 0.000 1.203 185 Y CB -0.596 37.849 38.460 -0.024 0.000 0.980 185 Y HN 0.238 8.518 8.280 -0.000 0.000 0.530 186 E N -0.871 119.333 120.200 0.006 0.000 2.685 186 E HA 0.422 4.771 4.350 -0.001 0.000 0.208 186 E C 0.444 176.978 176.600 -0.110 0.000 0.996 186 E CA 0.018 56.409 56.400 -0.014 0.000 1.054 186 E CB 0.684 30.419 29.700 0.059 0.000 1.075 186 E HN 0.292 8.652 8.360 -0.000 0.000 0.460 187 G N 0.000 108.676 108.800 -0.207 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 187 G CA 0.000 44.973 45.100 -0.211 0.000 0.502 187 G HN 0.000 8.290 8.290 -0.000 0.000 0.925