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 1jfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEALFKEID VNGDGAVSYE EVKAFVSKKR AIKNEQLLQL IFKSIDADGN DATA SEQUENCE GEIDQNEFAK FYGSIQGQDL SDDKIGLKVL YKLMDVDGDG KLTKEEVTSF DATA SEQUENCE FKKHGIEKVA EQVMKADANG DGYITLEEFL EFSL 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 1 M HA 0.000 4.514 4.480 0.056 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 A N 1.507 124.389 122.820 0.105 0.000 1.841 2 A HA -0.138 4.380 4.320 0.330 0.000 0.214 2 A C 1.203 178.978 177.584 0.319 0.000 1.195 2 A CA 2.527 54.697 52.037 0.222 0.000 0.611 2 A CB -0.561 18.467 19.000 0.048 0.000 0.835 2 A HN 0.225 8.393 8.150 0.029 0.000 0.443 3 E N -0.548 119.775 120.200 0.204 0.000 2.187 3 E HA -0.281 4.224 4.350 0.259 0.000 0.199 3 E C 2.252 178.986 176.600 0.224 0.000 1.004 3 E CA 2.801 59.327 56.400 0.210 0.000 0.813 3 E CB -0.409 29.359 29.700 0.113 0.000 0.736 3 E HN 0.476 8.907 8.360 0.120 0.000 0.468 4 A N -1.753 121.170 122.820 0.172 0.000 1.877 4 A HA -0.188 4.194 4.320 0.103 0.000 0.216 4 A C 2.427 180.103 177.584 0.153 0.000 1.186 4 A CA 2.852 54.968 52.037 0.132 0.000 0.620 4 A CB -0.889 18.170 19.000 0.099 0.000 0.822 4 A HN 0.341 8.475 8.150 0.151 0.107 0.443 5 L N -1.317 120.054 121.223 0.246 0.000 2.007 5 L HA -0.366 4.051 4.340 0.127 0.000 0.205 5 L C 1.690 178.751 176.870 0.317 0.000 1.073 5 L CA 2.605 57.614 54.840 0.282 0.000 0.744 5 L CB -0.123 42.224 42.059 0.480 0.000 0.898 5 L HN -0.426 7.882 8.230 0.290 0.096 0.435 6 F N -0.237 119.844 119.950 0.218 0.000 2.111 6 F HA -0.585 3.806 4.527 -0.226 0.000 0.300 6 F C 1.860 177.581 175.800 -0.132 0.000 1.088 6 F CA 3.807 61.687 58.000 -0.201 0.000 1.243 6 F CB -0.005 38.678 39.000 -0.528 0.000 0.996 6 F HN 0.290 8.938 8.300 0.580 0.000 0.483 7 K N -1.972 118.439 120.400 0.018 0.000 2.062 7 K HA -0.299 3.902 4.320 -0.198 0.000 0.205 7 K C 1.558 178.092 176.600 -0.108 0.000 1.051 7 K CA 2.135 58.378 56.287 -0.073 0.000 0.941 7 K CB -0.459 32.069 32.500 0.046 0.000 0.719 7 K HN -0.152 8.106 8.250 0.191 0.107 0.440 8 E N -1.203 118.967 120.200 -0.049 0.000 2.033 8 E HA -0.304 4.011 4.350 -0.058 0.000 0.199 8 E C 2.188 178.712 176.600 -0.125 0.000 1.011 8 E CA 2.691 59.049 56.400 -0.070 0.000 0.815 8 E CB 0.059 29.730 29.700 -0.049 0.000 0.755 8 E HN -0.514 7.665 8.360 0.015 0.190 0.451 9 I N -3.237 117.236 120.570 -0.162 0.000 2.335 9 I HA -0.378 3.684 4.170 -0.181 0.000 0.251 9 I C 1.206 177.196 176.117 -0.211 0.000 1.129 9 I CA 3.318 64.502 61.300 -0.194 0.000 1.402 9 I CB 0.249 38.140 38.000 -0.181 0.000 1.069 9 I HN 0.019 8.149 8.210 -0.133 0.000 0.424 10 D N -0.039 120.197 120.400 -0.275 0.000 2.767 10 D HA -0.060 4.564 4.640 -0.266 -0.144 0.231 10 D C 0.935 177.136 176.300 -0.164 0.000 1.105 10 D CA -1.405 52.434 54.000 -0.269 0.000 1.024 10 D CB -1.955 38.629 40.800 -0.360 0.000 1.123 10 D HN -0.541 7.521 8.370 -0.311 0.121 0.470 11 V N 1.737 121.570 119.914 -0.135 0.000 2.439 11 V HA -0.571 3.497 4.120 -0.087 0.000 0.253 11 V C 1.020 177.065 176.094 -0.082 0.000 1.074 11 V CA 3.536 65.778 62.300 -0.096 0.000 1.076 11 V CB -0.095 31.676 31.823 -0.087 0.000 0.664 11 V HN 0.200 8.237 8.190 -0.143 0.067 0.461 12 N N -0.747 117.899 118.700 -0.091 0.000 2.043 12 N HA -0.248 4.456 4.740 -0.060 0.000 0.193 12 N C 0.615 176.088 175.510 -0.061 0.000 1.037 12 N CA 1.479 54.486 53.050 -0.072 0.000 0.851 12 N CB 0.187 38.628 38.487 -0.076 0.000 1.027 12 N HN -0.384 7.941 8.380 -0.111 -0.012 0.422 13 G N -0.858 107.897 108.800 -0.074 0.000 2.325 13 G HA2 -0.268 3.655 3.960 -0.061 0.000 0.248 13 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.248 13 G C -0.696 174.182 174.900 -0.037 0.000 1.108 13 G CA -0.064 45.003 45.100 -0.054 0.000 0.881 13 G HN 0.167 8.850 8.290 -0.102 -0.454 0.494 14 D N -1.824 118.549 120.400 -0.046 0.000 2.423 14 D HA -0.024 4.608 4.640 -0.012 0.000 0.212 14 D C 0.985 177.287 176.300 0.003 0.000 1.060 14 D CA -0.468 53.520 54.000 -0.020 0.000 0.872 14 D CB 1.575 42.361 40.800 -0.023 0.000 1.012 14 D HN -0.369 8.388 8.370 -0.075 -0.432 0.503 15 G N 0.285 109.083 108.800 -0.003 0.000 2.175 15 G HA2 -0.398 3.615 3.960 0.088 0.000 0.244 15 G HA3 -0.398 3.610 3.960 0.079 0.000 0.244 15 G C -1.950 173.044 174.900 0.157 0.000 0.982 15 G CA 0.102 45.246 45.100 0.074 0.000 0.641 15 G HN 0.581 9.277 8.290 -0.052 -0.437 0.527 16 A N -2.012 120.844 122.820 0.059 0.000 2.384 16 A HA 0.940 5.431 4.320 0.286 0.000 0.312 16 A C -2.189 175.369 177.584 -0.043 0.000 1.113 16 A CA -1.361 50.744 52.037 0.113 0.000 0.779 16 A CB 2.938 21.991 19.000 0.090 0.000 1.307 16 A HN -0.120 8.315 8.150 -0.011 -0.291 0.436 17 V N -1.640 118.311 119.914 0.062 0.000 3.240 17 V HA 0.368 4.358 4.120 -0.217 0.000 0.306 17 V C -1.408 174.739 176.094 0.088 0.000 1.227 17 V CA -3.019 59.240 62.300 -0.069 0.000 1.047 17 V CB 4.197 35.943 31.823 -0.128 0.000 1.203 17 V HN 0.515 8.733 8.190 0.258 0.127 0.471 18 S N -0.943 114.801 115.700 0.073 0.000 2.840 18 S HA 0.310 4.978 4.470 0.329 0.000 0.307 18 S C 0.562 175.241 174.600 0.131 0.000 1.180 18 S CA -0.930 57.353 58.200 0.139 0.000 0.846 18 S CB 1.945 65.093 63.200 -0.085 0.000 1.233 18 S HN -0.230 8.072 8.310 -0.012 0.000 0.548 19 Y N -0.057 120.164 120.300 -0.133 0.000 2.263 19 Y HA -0.160 3.798 4.550 -0.986 0.000 0.292 19 Y C 1.238 176.974 175.900 -0.274 0.000 1.130 19 Y CA 2.822 60.524 58.100 -0.664 0.000 1.179 19 Y CB -0.471 37.439 38.460 -0.916 0.000 0.998 19 Y HN 0.104 8.466 8.280 0.138 0.000 0.532 20 E N -0.074 119.451 120.200 -1.125 0.000 2.072 20 E HA -0.341 3.788 4.350 -0.369 0.000 0.190 20 E C 2.278 178.695 176.600 -0.306 0.000 0.982 20 E CA 2.475 58.466 56.400 -0.681 0.000 0.803 20 E CB -0.948 28.241 29.700 -0.851 0.000 0.755 20 E HN -0.380 6.819 8.360 -1.935 0.000 0.453 21 E N 0.495 120.525 120.200 -0.283 0.000 2.051 21 E HA -0.341 3.925 4.350 -0.138 0.000 0.192 21 E C 2.222 178.812 176.600 -0.017 0.000 0.991 21 E CA 2.983 59.298 56.400 -0.143 0.000 0.799 21 E CB 0.144 29.746 29.700 -0.164 0.000 0.748 21 E HN -0.489 7.649 8.360 -0.369 0.000 0.449 22 V N 0.471 120.389 119.914 0.006 0.000 2.295 22 V HA -0.424 3.790 4.120 0.156 0.000 0.246 22 V C 1.234 177.390 176.094 0.104 0.000 1.049 22 V CA 3.939 66.285 62.300 0.077 0.000 1.024 22 V CB -0.270 31.569 31.823 0.026 0.000 0.648 22 V HN -0.210 7.965 8.190 -0.026 0.000 0.447 23 K N -0.940 119.488 120.400 0.047 0.000 2.074 23 K HA -0.462 3.921 4.320 0.105 0.000 0.209 23 K C 2.359 179.006 176.600 0.078 0.000 1.048 23 K CA 3.841 60.168 56.287 0.067 0.000 0.926 23 K CB -0.287 32.234 32.500 0.034 0.000 0.713 23 K HN -0.245 7.997 8.250 -0.014 0.000 0.444 24 A N -0.661 122.187 122.820 0.046 0.000 1.858 24 A HA -0.252 4.079 4.320 0.019 0.000 0.216 24 A C 1.856 179.497 177.584 0.096 0.000 1.190 24 A CA 3.072 55.129 52.037 0.034 0.000 0.617 24 A CB -0.941 18.045 19.000 -0.023 0.000 0.827 24 A HN -0.211 7.865 8.150 0.005 0.077 0.443 25 F N -0.169 119.780 119.950 -0.002 0.000 2.065 25 F HA -0.418 4.125 4.527 0.027 0.000 0.298 25 F C 1.796 177.630 175.800 0.056 0.000 1.112 25 F CA 3.164 61.190 58.000 0.044 0.000 1.212 25 F CB 0.219 39.287 39.000 0.113 0.000 0.975 25 F HN -0.177 8.219 8.300 0.262 0.061 0.476 26 V N -4.785 115.363 119.914 0.390 0.000 2.343 26 V HA -0.491 3.793 4.120 0.274 0.000 0.247 26 V C 2.416 178.601 176.094 0.151 0.000 1.051 26 V CA 3.876 66.321 62.300 0.243 0.000 1.036 26 V CB -0.906 31.024 31.823 0.178 0.000 0.654 26 V HN 0.237 8.625 8.190 0.330 0.000 0.451 27 S N 2.633 118.402 115.700 0.116 0.000 2.370 27 S HA -0.369 4.347 4.470 0.060 -0.210 0.226 27 S C 1.310 175.937 174.600 0.045 0.000 1.033 27 S CA 3.457 61.695 58.200 0.064 0.000 1.011 27 S CB -0.122 63.103 63.200 0.041 0.000 0.852 27 S HN 0.308 8.500 8.310 0.126 0.194 0.457 28 K N -1.792 118.629 120.400 0.035 0.000 2.228 28 K HA -0.271 4.038 4.320 -0.019 0.000 0.205 28 K C 2.008 178.620 176.600 0.019 0.000 1.045 28 K CA 2.405 58.689 56.287 -0.005 0.000 0.931 28 K CB -0.057 32.397 32.500 -0.076 0.000 0.727 28 K HN -0.041 8.152 8.250 0.049 0.086 0.458 29 K N -2.488 117.945 120.400 0.055 0.000 1.997 29 K HA -0.082 4.264 4.320 0.042 0.000 0.212 29 K C 0.602 177.222 176.600 0.034 0.000 1.033 29 K CA 1.496 57.814 56.287 0.051 0.000 0.950 29 K CB 1.038 33.580 32.500 0.070 0.000 0.751 29 K HN -0.207 7.934 8.250 0.085 0.160 0.444 30 R N -6.278 114.244 120.500 0.038 0.000 2.962 30 R HA 0.303 4.655 4.340 0.021 0.000 0.256 30 R C -2.189 174.129 176.300 0.031 0.000 1.199 30 R CA -1.752 54.365 56.100 0.027 0.000 1.012 30 R CB 3.008 33.322 30.300 0.023 0.000 1.289 30 R HN -0.562 7.738 8.270 0.049 0.000 0.462 31 A N -1.016 121.818 122.820 0.024 0.000 3.234 31 A HA 0.415 4.992 4.320 0.032 -0.238 0.247 31 A C 0.193 177.790 177.584 0.022 0.000 0.938 31 A CA 0.075 52.127 52.037 0.025 0.000 1.039 31 A CB 0.361 19.372 19.000 0.020 0.000 1.197 31 A HN 0.354 8.516 8.150 0.020 0.000 0.498 32 I N 0.576 121.160 120.570 0.023 0.000 3.257 32 I HA -0.012 4.168 4.170 0.016 0.000 0.325 32 I C -1.162 174.968 176.117 0.021 0.000 1.287 32 I CA -1.642 59.669 61.300 0.019 0.000 1.263 32 I CB -1.405 36.604 38.000 0.015 0.000 1.550 32 I HN -0.177 8.049 8.210 0.026 0.000 0.505 33 K N 0.510 120.925 120.400 0.024 0.000 3.224 33 K HA -0.363 3.973 4.320 0.026 0.000 0.270 33 K C -0.393 176.229 176.600 0.037 0.000 1.165 33 K CA 0.289 56.592 56.287 0.026 0.000 0.801 33 K CB -1.286 31.227 32.500 0.020 0.000 1.286 33 K HN -0.194 7.997 8.250 0.024 0.073 0.500 34 N N -1.462 117.265 118.700 0.046 0.000 2.331 34 N HA -0.303 4.476 4.740 0.066 0.000 0.180 34 N C 1.342 176.899 175.510 0.078 0.000 1.019 34 N CA 2.373 55.463 53.050 0.067 0.000 0.881 34 N CB -0.228 38.304 38.487 0.075 0.000 0.972 34 N HN 0.408 8.813 8.380 0.042 0.000 0.435 35 E N -1.394 118.843 120.200 0.060 0.000 2.058 35 E HA -0.475 3.916 4.350 0.069 0.000 0.194 35 E C 1.996 178.630 176.600 0.056 0.000 0.997 35 E CA 3.471 59.906 56.400 0.058 0.000 0.801 35 E CB -0.900 28.825 29.700 0.042 0.000 0.746 35 E HN 0.499 8.873 8.360 0.049 0.015 0.450 36 Q N 0.384 120.211 119.800 0.045 0.000 1.969 36 Q HA -0.236 4.125 4.340 0.035 0.000 0.198 36 Q C 2.098 178.128 176.000 0.051 0.000 0.978 36 Q CA 2.662 58.488 55.803 0.039 0.000 0.830 36 Q CB -0.025 28.729 28.738 0.026 0.000 0.896 36 Q HN -0.377 7.917 8.270 0.040 0.000 0.431 37 L N -0.795 120.456 121.223 0.047 0.000 1.997 37 L HA -0.378 3.978 4.340 0.026 0.000 0.216 37 L C 2.403 179.316 176.870 0.073 0.000 1.074 37 L CA 3.267 58.132 54.840 0.042 0.000 0.763 37 L CB -0.904 41.174 42.059 0.032 0.000 0.890 37 L HN -0.185 8.069 8.230 0.041 0.000 0.434 38 L N -1.645 119.654 121.223 0.126 0.000 1.955 38 L HA -0.540 3.966 4.340 0.277 0.000 0.213 38 L C 1.733 178.755 176.870 0.253 0.000 1.072 38 L CA 3.719 58.707 54.840 0.246 0.000 0.755 38 L CB -0.248 41.981 42.059 0.282 0.000 0.888 38 L HN 0.278 8.450 8.230 0.114 0.127 0.432 39 Q N -1.266 118.632 119.800 0.164 0.000 2.224 39 Q HA -0.464 3.956 4.340 0.132 0.000 0.213 39 Q C 2.641 178.738 176.000 0.160 0.000 0.998 39 Q CA 3.337 59.219 55.803 0.132 0.000 0.895 39 Q CB -0.243 28.526 28.738 0.052 0.000 0.926 39 Q HN -0.403 7.831 8.270 0.121 0.108 0.417 40 L N -1.018 120.271 121.223 0.109 0.000 1.988 40 L HA -0.319 4.061 4.340 0.067 0.000 0.207 40 L C 1.729 178.639 176.870 0.066 0.000 1.071 40 L CA 3.570 58.452 54.840 0.069 0.000 0.744 40 L CB 0.000 42.076 42.059 0.029 0.000 0.893 40 L HN -0.157 8.009 8.230 0.092 0.119 0.433 41 I N -0.986 119.602 120.570 0.030 0.000 2.076 41 I HA -0.646 3.436 4.170 -0.147 0.000 0.237 41 I C 1.795 177.936 176.117 0.042 0.000 1.059 41 I CA 4.535 65.768 61.300 -0.112 0.000 1.317 41 I CB -0.205 37.547 38.000 -0.413 0.000 1.037 41 I HN -0.260 7.917 8.210 0.038 0.056 0.398 42 F N 0.389 120.448 119.950 0.181 0.000 2.045 42 F HA -0.594 4.255 4.527 0.537 0.000 0.297 42 F C 1.368 177.265 175.800 0.161 0.000 1.114 42 F CA 4.639 62.844 58.000 0.342 0.000 1.207 42 F CB -0.143 39.065 39.000 0.345 0.000 0.964 42 F HN 0.343 8.863 8.300 0.543 0.105 0.486 43 K N -2.865 117.773 120.400 0.396 0.000 2.034 43 K HA -0.505 3.989 4.320 0.290 0.000 0.214 43 K C 1.824 178.477 176.600 0.088 0.000 1.051 43 K CA 3.427 59.851 56.287 0.228 0.000 0.931 43 K CB -0.322 32.274 32.500 0.160 0.000 0.715 43 K HN -0.309 8.082 8.250 0.417 0.109 0.446 44 S N -3.910 111.818 115.700 0.047 0.000 2.419 44 S HA -0.209 4.261 4.470 0.000 0.000 0.233 44 S C 1.619 176.197 174.600 -0.037 0.000 1.016 44 S CA 2.422 60.617 58.200 -0.008 0.000 0.974 44 S CB 0.022 63.200 63.200 -0.038 0.000 0.786 44 S HN -0.479 7.800 8.310 0.060 0.067 0.492 45 I N -0.037 120.500 120.570 -0.055 0.000 2.141 45 I HA -0.217 3.909 4.170 -0.074 0.000 0.236 45 I C 0.695 176.744 176.117 -0.113 0.000 1.071 45 I CA 1.620 62.866 61.300 -0.090 0.000 1.345 45 I CB 0.114 38.072 38.000 -0.070 0.000 1.066 45 I HN -0.239 7.706 8.210 -0.027 0.249 0.406 46 D N 0.423 120.715 120.400 -0.180 0.000 2.389 46 D HA -0.216 4.336 4.640 -0.146 0.000 0.278 46 D C -0.105 176.178 176.300 -0.029 0.000 1.398 46 D CA 1.303 55.230 54.000 -0.122 0.000 1.090 46 D CB -0.655 40.110 40.800 -0.058 0.000 1.108 46 D HN 0.134 8.236 8.370 -0.254 0.115 0.532 47 A N 5.450 128.253 122.820 -0.028 0.000 1.897 47 A HA -0.261 4.054 4.320 -0.007 0.000 0.215 47 A C 0.847 178.434 177.584 0.005 0.000 1.181 47 A CA 2.205 54.236 52.037 -0.010 0.000 0.620 47 A CB 0.244 19.235 19.000 -0.014 0.000 0.821 47 A HN -0.083 8.043 8.150 -0.041 0.000 0.443 48 D N -2.028 118.377 120.400 0.008 0.000 2.162 48 D HA -0.159 4.490 4.640 0.016 0.000 0.203 48 D C 1.188 177.508 176.300 0.034 0.000 0.967 48 D CA 0.117 54.129 54.000 0.020 0.000 0.840 48 D CB -0.448 40.365 40.800 0.022 0.000 0.972 48 D HN -0.081 8.289 8.370 0.001 0.000 0.482 49 G N 0.053 108.880 108.800 0.046 0.000 2.248 49 G HA2 -0.390 3.759 3.960 0.106 0.000 0.252 49 G HA3 -0.390 3.610 3.960 0.065 0.000 0.252 49 G C 0.060 175.016 174.900 0.093 0.000 1.085 49 G CA -0.015 45.132 45.100 0.078 0.000 0.845 49 G HN -0.030 8.280 8.290 0.034 0.000 0.494 50 N N -0.064 118.697 118.700 0.101 0.000 2.515 50 N HA -0.125 4.666 4.740 0.084 0.000 0.185 50 N C 1.387 176.997 175.510 0.167 0.000 1.109 50 N CA -0.557 52.559 53.050 0.109 0.000 0.903 50 N CB 0.437 38.980 38.487 0.093 0.000 0.969 50 N HN -0.415 8.210 8.380 0.087 -0.193 0.450 51 G N 0.580 109.531 108.800 0.252 0.000 2.234 51 G HA2 -0.512 3.690 3.960 0.403 0.000 0.260 51 G HA3 -0.512 3.589 3.960 0.234 0.000 0.260 51 G C -1.740 173.511 174.900 0.586 0.000 0.987 51 G CA 0.785 46.103 45.100 0.363 0.000 0.625 51 G HN 0.650 9.422 8.290 0.251 -0.331 0.532 52 E N -1.918 118.537 120.200 0.425 0.000 2.404 52 E HA 0.792 5.511 4.350 0.615 0.000 0.264 52 E C -1.624 175.110 176.600 0.224 0.000 0.946 52 E CA -1.909 54.731 56.400 0.400 0.000 0.806 52 E CB 4.020 33.858 29.700 0.230 0.000 1.334 52 E HN -0.616 7.814 8.360 0.279 0.098 0.429 53 I N -8.840 111.846 120.570 0.192 0.000 3.458 53 I HA 0.540 4.880 4.170 0.046 -0.143 0.316 53 I C -2.047 174.181 176.117 0.184 0.000 1.202 53 I CA -2.255 59.105 61.300 0.100 0.000 0.929 53 I CB 3.875 41.868 38.000 -0.011 0.000 1.340 53 I HN 0.396 8.632 8.210 0.239 0.117 0.481 54 D N -2.988 117.507 120.400 0.158 0.000 2.687 54 D HA 0.322 5.158 4.640 0.326 0.000 0.264 54 D C 0.792 177.099 176.300 0.012 0.000 1.091 54 D CA -1.318 52.802 54.000 0.200 0.000 1.123 54 D CB 2.400 43.256 40.800 0.092 0.000 1.407 54 D HN -0.665 7.864 8.370 0.083 -0.110 0.591 55 Q N -2.297 117.406 119.800 -0.162 0.000 2.061 55 Q HA -0.509 2.181 4.340 -2.749 0.000 0.204 55 Q C 1.902 177.653 176.000 -0.414 0.000 0.984 55 Q CA 3.612 58.894 55.803 -0.869 0.000 0.846 55 Q CB -0.428 28.123 28.738 -0.311 0.000 0.902 55 Q HN 0.082 8.424 8.270 0.119 0.000 0.421 56 N N 0.791 119.390 118.700 -0.168 0.000 2.007 56 N HA -0.368 4.315 4.740 -0.095 0.000 0.197 56 N C 2.146 177.610 175.510 -0.077 0.000 1.050 56 N CA 3.514 56.508 53.050 -0.095 0.000 0.856 56 N CB -0.180 38.278 38.487 -0.047 0.000 1.050 56 N HN -0.333 8.042 8.380 -0.104 -0.057 0.423 57 E N -0.613 119.559 120.200 -0.048 0.000 2.097 57 E HA -0.405 3.939 4.350 -0.010 0.000 0.196 57 E C 2.516 179.141 176.600 0.042 0.000 1.000 57 E CA 2.810 59.207 56.400 -0.005 0.000 0.804 57 E CB -0.194 29.505 29.700 -0.002 0.000 0.740 57 E HN 0.050 8.786 8.360 -0.040 -0.399 0.454 58 F N 0.598 120.417 119.950 -0.218 0.000 2.186 58 F HA -0.361 4.105 4.527 -0.101 0.000 0.299 58 F C 0.953 176.678 175.800 -0.126 0.000 1.090 58 F CA 2.922 60.773 58.000 -0.249 0.000 1.307 58 F CB 0.041 38.602 39.000 -0.733 0.000 1.019 58 F HN 0.135 8.211 8.300 -0.063 0.186 0.489 59 A N -0.012 122.723 122.820 -0.142 0.000 1.883 59 A HA -0.430 3.780 4.320 -0.184 0.000 0.217 59 A C 1.503 179.022 177.584 -0.108 0.000 1.186 59 A CA 3.516 55.466 52.037 -0.145 0.000 0.624 59 A CB -0.827 18.112 19.000 -0.102 0.000 0.822 59 A HN 0.717 8.581 8.150 -0.121 0.214 0.444 60 K N -2.524 117.839 120.400 -0.062 0.000 2.228 60 K HA -0.204 4.087 4.320 -0.048 0.000 0.202 60 K C 2.485 179.074 176.600 -0.019 0.000 1.051 60 K CA 2.183 58.446 56.287 -0.040 0.000 0.960 60 K CB 0.025 32.501 32.500 -0.039 0.000 0.743 60 K HN -0.351 7.867 8.250 -0.054 0.000 0.458 61 F N 1.701 121.544 119.950 -0.179 0.000 2.171 61 F HA -0.383 4.067 4.527 -0.128 0.000 0.300 61 F C 1.218 176.887 175.800 -0.219 0.000 1.090 61 F CA 2.678 60.565 58.000 -0.188 0.000 1.293 61 F CB -0.071 38.802 39.000 -0.212 0.000 1.013 61 F HN -0.148 7.983 8.300 0.086 0.221 0.486 62 Y N -2.596 117.627 120.300 -0.129 0.000 2.173 62 Y HA -0.401 4.046 4.550 -0.172 0.000 0.282 62 Y C 0.239 176.063 175.900 -0.127 0.000 1.192 62 Y CA 2.610 60.590 58.100 -0.200 0.000 1.176 62 Y CB 0.547 38.821 38.460 -0.310 0.000 0.969 62 Y HN -0.343 7.907 8.280 -0.050 0.000 0.519 63 G N -1.538 107.313 108.800 0.084 0.000 2.992 63 G HA2 -0.126 3.796 3.960 -0.063 0.000 0.677 63 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.677 63 G C -0.971 173.959 174.900 0.049 0.000 1.191 63 G CA -0.222 44.886 45.100 0.014 0.000 1.178 63 G HN -0.685 7.537 8.290 0.059 0.103 0.506 64 S N 1.442 117.138 115.700 -0.006 0.000 3.093 64 S HA 0.135 4.602 4.470 -0.004 0.000 0.251 64 S C 0.310 174.893 174.600 -0.029 0.000 0.905 64 S CA 0.868 59.057 58.200 -0.017 0.000 1.124 64 S CB 0.835 64.013 63.200 -0.036 0.000 1.124 64 S HN 0.399 8.690 8.310 -0.031 0.000 0.574 65 I N -2.953 117.596 120.570 -0.035 0.000 3.790 65 I HA 0.096 4.246 4.170 -0.034 0.000 0.305 65 I C -0.701 175.397 176.117 -0.031 0.000 1.253 65 I CA 0.803 62.080 61.300 -0.037 0.000 1.355 65 I CB 0.768 38.739 38.000 -0.048 0.000 1.137 65 I HN -0.416 7.771 8.210 -0.038 0.000 0.435 66 Q N -0.464 119.318 119.800 -0.030 0.000 2.991 66 Q HA 0.016 4.344 4.340 -0.020 0.000 0.255 66 Q C -0.914 175.074 176.000 -0.020 0.000 0.683 66 Q CA -0.313 55.476 55.803 -0.024 0.000 1.018 66 Q CB 0.463 29.184 28.738 -0.028 0.000 1.503 66 Q HN -0.425 7.827 8.270 -0.031 0.000 0.361 67 G N 1.179 109.972 108.800 -0.012 0.000 2.326 67 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.286 67 G HA3 -0.165 3.800 3.960 0.010 0.000 0.286 67 G C -0.966 173.932 174.900 -0.004 0.000 0.927 67 G CA 0.891 45.991 45.100 -0.001 0.000 1.553 67 G HN 0.127 8.411 8.290 -0.010 0.000 0.415 68 Q N 2.078 121.872 119.800 -0.010 0.000 2.391 68 Q HA 0.130 4.467 4.340 -0.006 0.000 0.279 68 Q C -1.933 174.060 176.000 -0.012 0.000 1.028 68 Q CA -0.625 55.172 55.803 -0.010 0.000 0.836 68 Q CB 3.749 32.480 28.738 -0.011 0.000 1.414 68 Q HN -0.210 8.050 8.270 -0.016 0.000 0.397 69 D N -0.526 119.868 120.400 -0.009 0.000 1.478 69 D HA -0.025 4.608 4.640 -0.011 0.000 0.685 69 D C 0.558 176.854 176.300 -0.007 0.000 0.911 69 D CA 1.075 55.069 54.000 -0.010 0.000 1.182 69 D CB 0.516 41.310 40.800 -0.011 0.000 2.087 69 D HN -0.016 8.350 8.370 -0.007 0.000 0.404 70 L N 0.292 121.511 121.223 -0.007 0.000 2.084 70 L HA 0.066 4.402 4.340 -0.007 0.000 0.202 70 L C 1.812 178.678 176.870 -0.007 0.000 1.074 70 L CA 2.145 56.980 54.840 -0.008 0.000 0.757 70 L CB 0.210 42.263 42.059 -0.011 0.000 0.918 70 L HN -0.264 7.962 8.230 -0.006 0.000 0.444 71 S N 0.047 115.743 115.700 -0.006 0.000 2.380 71 S HA -0.472 3.994 4.470 -0.006 0.000 0.229 71 S C 1.572 176.171 174.600 -0.001 0.000 1.043 71 S CA 4.147 62.344 58.200 -0.005 0.000 1.038 71 S CB -0.879 62.318 63.200 -0.004 0.000 0.872 71 S HN 0.130 8.436 8.310 -0.006 0.000 0.456 72 D N -0.552 119.847 120.400 -0.002 0.000 2.158 72 D HA -0.233 4.407 4.640 0.001 0.000 0.197 72 D C 2.112 178.414 176.300 0.004 0.000 0.995 72 D CA 3.491 57.491 54.000 -0.000 0.000 0.846 72 D CB -0.086 40.712 40.800 -0.003 0.000 0.941 72 D HN 0.169 8.537 8.370 -0.004 -0.001 0.456 73 D N -1.793 118.608 120.400 0.003 0.000 2.234 73 D HA -0.095 4.550 4.640 0.009 0.000 0.205 73 D C 1.899 178.205 176.300 0.010 0.000 0.962 73 D CA 2.981 56.985 54.000 0.006 0.000 0.855 73 D CB 0.186 40.988 40.800 0.003 0.000 0.951 73 D HN 0.072 8.311 8.370 -0.001 0.130 0.500 74 K N 0.130 120.533 120.400 0.005 0.000 2.148 74 K HA -0.244 4.080 4.320 0.007 0.000 0.204 74 K C 2.244 178.857 176.600 0.021 0.000 1.050 74 K CA 2.918 59.209 56.287 0.007 0.000 0.942 74 K CB -0.196 32.302 32.500 -0.004 0.000 0.724 74 K HN -0.877 7.224 8.250 0.001 0.149 0.446 75 I N -0.520 120.060 120.570 0.017 0.000 2.127 75 I HA -0.430 3.753 4.170 0.022 0.000 0.241 75 I C 1.944 178.080 176.117 0.032 0.000 1.075 75 I CA 2.469 63.781 61.300 0.021 0.000 1.334 75 I CB -1.478 36.530 38.000 0.013 0.000 1.040 75 I HN 0.207 8.300 8.210 0.011 0.124 0.405 76 G N -0.486 108.332 108.800 0.030 0.000 2.553 76 G HA2 -0.420 3.558 3.960 0.029 0.000 0.218 76 G HA3 -0.420 3.559 3.960 0.031 0.000 0.218 76 G C 1.125 176.059 174.900 0.057 0.000 1.195 76 G CA 2.167 47.288 45.100 0.035 0.000 0.779 76 G HN -0.672 7.632 8.290 0.023 0.000 0.577 77 L N 1.128 122.395 121.223 0.073 0.000 1.990 77 L HA -0.454 3.966 4.340 0.132 0.000 0.213 77 L C 1.606 178.576 176.870 0.166 0.000 1.072 77 L CA 2.914 57.830 54.840 0.127 0.000 0.755 77 L CB -0.155 41.977 42.059 0.123 0.000 0.889 77 L HN -0.770 7.494 8.230 0.056 0.000 0.432 78 K N -1.181 119.292 120.400 0.122 0.000 2.032 78 K HA -0.555 3.845 4.320 0.133 0.000 0.218 78 K C 2.396 179.069 176.600 0.121 0.000 1.054 78 K CA 3.762 60.117 56.287 0.112 0.000 0.941 78 K CB -0.121 32.410 32.500 0.053 0.000 0.720 78 K HN -0.096 8.204 8.250 0.084 0.000 0.449 79 V N -0.519 119.439 119.914 0.074 0.000 2.231 79 V HA -0.545 3.601 4.120 0.042 0.000 0.250 79 V C 2.001 178.122 176.094 0.044 0.000 1.058 79 V CA 4.386 66.715 62.300 0.049 0.000 1.022 79 V CB -0.218 31.623 31.823 0.029 0.000 0.640 79 V HN 0.133 8.359 8.190 0.060 0.000 0.445 80 L N -1.217 120.036 121.223 0.049 0.000 1.978 80 L HA -0.528 3.791 4.340 -0.035 0.000 0.218 80 L C 1.671 178.523 176.870 -0.031 0.000 1.075 80 L CA 4.099 58.942 54.840 0.005 0.000 0.767 80 L CB -0.326 41.753 42.059 0.032 0.000 0.890 80 L HN -0.274 7.993 8.230 0.062 0.000 0.434 81 Y N -2.713 117.538 120.300 -0.081 0.000 2.228 81 Y HA -0.462 3.935 4.550 -0.255 0.000 0.285 81 Y C 1.730 177.522 175.900 -0.180 0.000 1.178 81 Y CA 3.310 61.315 58.100 -0.158 0.000 1.202 81 Y CB -0.024 38.396 38.460 -0.067 0.000 0.974 81 Y HN 0.449 8.780 8.280 0.259 0.104 0.527 82 K N -1.218 119.229 120.400 0.079 0.000 2.116 82 K HA -0.272 4.074 4.320 0.043 0.000 0.203 82 K C 1.650 178.201 176.600 -0.082 0.000 1.052 82 K CA 2.150 58.447 56.287 0.018 0.000 0.952 82 K CB -0.500 32.025 32.500 0.043 0.000 0.729 82 K HN -0.328 7.846 8.250 0.114 0.144 0.446 83 L N -1.086 120.073 121.223 -0.106 0.000 2.017 83 L HA -0.255 4.031 4.340 -0.090 0.000 0.208 83 L C 2.174 178.895 176.870 -0.248 0.000 1.073 83 L CA 2.715 57.474 54.840 -0.136 0.000 0.745 83 L CB 0.030 42.023 42.059 -0.110 0.000 0.894 83 L HN -0.014 7.957 8.230 -0.076 0.213 0.432 84 M N -2.156 117.182 119.600 -0.437 0.000 2.082 84 M HA -0.356 3.568 4.480 -0.926 0.000 0.258 84 M C 0.316 176.261 176.300 -0.592 0.000 1.069 84 M CA 3.336 58.129 55.300 -0.845 0.000 1.102 84 M CB 0.673 32.570 32.600 -1.171 0.000 1.336 84 M HN -0.122 7.924 8.290 -0.406 0.000 0.404 85 D N -0.494 119.675 120.400 -0.386 0.000 2.367 85 D HA -0.121 4.437 4.640 -0.137 0.000 0.255 85 D C 0.300 176.551 176.300 -0.081 0.000 1.300 85 D CA 0.445 54.337 54.000 -0.180 0.000 0.959 85 D CB -0.765 39.955 40.800 -0.134 0.000 1.064 85 D HN -0.722 7.414 8.370 -0.391 0.000 0.509 86 V N -0.389 119.513 119.914 -0.020 0.000 3.110 86 V HA 0.317 4.428 4.120 -0.015 0.000 0.368 86 V C -0.673 175.430 176.094 0.015 0.000 1.332 86 V CA -1.234 61.067 62.300 0.003 0.000 1.287 86 V CB -0.964 30.876 31.823 0.028 0.000 1.277 86 V HN -0.282 7.927 8.190 0.033 0.000 0.502 87 D N 2.435 122.842 120.400 0.011 0.000 2.615 87 D HA 0.094 4.743 4.640 0.015 0.000 0.259 87 D C 0.413 176.717 176.300 0.008 0.000 0.999 87 D CA 0.324 54.332 54.000 0.014 0.000 0.938 87 D CB 0.867 41.678 40.800 0.019 0.000 1.121 87 D HN -0.443 8.063 8.370 0.001 -0.135 0.487 88 G N 0.948 109.752 108.800 0.006 0.000 3.035 88 G HA2 -0.245 3.719 3.960 0.005 0.000 0.214 88 G HA3 -0.245 3.719 3.960 0.006 0.000 0.214 88 G C -1.138 173.769 174.900 0.011 0.000 1.063 88 G CA 0.236 45.340 45.100 0.007 0.000 1.109 88 G HN -0.285 8.345 8.290 0.003 -0.338 0.563 89 D N -0.342 120.067 120.400 0.016 0.000 2.259 89 D HA -0.008 4.642 4.640 0.017 0.000 0.301 89 D C 0.881 177.199 176.300 0.030 0.000 1.149 89 D CA -0.016 53.997 54.000 0.021 0.000 1.012 89 D CB 1.844 42.660 40.800 0.027 0.000 1.797 89 D HN -0.308 8.223 8.370 0.015 -0.152 0.513 90 G N 1.348 110.172 108.800 0.040 0.000 2.141 90 G HA2 -0.394 3.612 3.960 0.076 0.000 0.195 90 G HA3 -0.394 3.596 3.960 0.049 0.000 0.195 90 G C -2.025 172.933 174.900 0.097 0.000 1.012 90 G CA 0.004 45.142 45.100 0.064 0.000 0.696 90 G HN -0.302 8.225 8.290 0.033 -0.217 0.508 91 K N -2.844 117.616 120.400 0.100 0.000 2.532 91 K HA 0.361 4.794 4.320 0.188 0.000 0.265 91 K C -2.628 174.028 176.600 0.093 0.000 0.948 91 K CA -0.928 55.437 56.287 0.130 0.000 0.842 91 K CB 2.957 35.516 32.500 0.099 0.000 1.392 91 K HN 0.115 8.991 8.250 0.067 -0.586 0.436 92 L N 0.101 121.384 121.223 0.099 0.000 2.327 92 L HA 0.620 5.085 4.340 -0.037 -0.147 0.258 92 L C -1.433 175.443 176.870 0.011 0.000 1.024 92 L CA -1.814 53.004 54.840 -0.036 0.000 0.825 92 L CB 5.307 47.169 42.059 -0.328 0.000 1.386 92 L HN 0.257 8.587 8.230 0.168 0.000 0.417 93 T N -4.859 109.652 114.554 -0.071 0.000 2.940 93 T HA 0.503 4.766 4.350 -0.145 0.000 0.288 93 T C 0.944 175.551 174.700 -0.155 0.000 1.045 93 T CA -2.286 59.705 62.100 -0.182 0.000 1.018 93 T CB 2.688 71.320 68.868 -0.394 0.000 1.151 93 T HN -0.154 8.157 8.240 -0.089 -0.124 0.529 94 K N 0.092 120.383 120.400 -0.183 0.000 2.097 94 K HA -0.289 4.012 4.320 -0.032 0.000 0.205 94 K C 2.025 178.581 176.600 -0.073 0.000 1.050 94 K CA 3.394 59.628 56.287 -0.089 0.000 0.938 94 K CB -0.508 31.944 32.500 -0.080 0.000 0.718 94 K HN 0.119 8.201 8.250 -0.280 0.000 0.442 95 E N -0.790 119.330 120.200 -0.134 0.000 2.072 95 E HA -0.248 4.065 4.350 -0.061 0.000 0.190 95 E C 2.065 178.623 176.600 -0.070 0.000 0.982 95 E CA 2.455 58.797 56.400 -0.096 0.000 0.803 95 E CB -0.385 29.241 29.700 -0.123 0.000 0.755 95 E HN -0.135 8.086 8.360 -0.225 0.004 0.453 96 E N 0.543 120.692 120.200 -0.084 0.000 2.031 96 E HA -0.266 4.044 4.350 -0.067 0.000 0.193 96 E C 2.421 179.038 176.600 0.028 0.000 0.994 96 E CA 2.990 59.367 56.400 -0.039 0.000 0.800 96 E CB 0.207 29.892 29.700 -0.024 0.000 0.752 96 E HN -0.076 8.208 8.360 -0.127 0.000 0.447 97 V N -0.456 119.447 119.914 -0.019 0.000 2.332 97 V HA -0.440 3.596 4.120 -0.141 0.000 0.248 97 V C 1.552 177.714 176.094 0.114 0.000 1.055 97 V CA 4.107 66.382 62.300 -0.043 0.000 1.038 97 V CB 0.050 31.833 31.823 -0.066 0.000 0.651 97 V HN 0.660 8.694 8.190 -0.063 0.118 0.450 98 T N 1.109 115.738 114.554 0.125 0.000 2.867 98 T HA -0.321 4.202 4.350 0.288 0.000 0.268 98 T C 1.913 176.679 174.700 0.109 0.000 1.057 98 T CA 4.919 67.115 62.100 0.161 0.000 1.136 98 T CB -0.583 68.332 68.868 0.078 0.000 0.874 98 T HN -0.024 8.067 8.240 0.057 0.183 0.466 99 S N 2.170 117.884 115.700 0.022 0.000 2.387 99 S HA -0.215 4.231 4.470 -0.040 0.000 0.226 99 S C 1.935 176.479 174.600 -0.093 0.000 1.026 99 S CA 3.570 61.730 58.200 -0.067 0.000 0.972 99 S CB -0.266 62.836 63.200 -0.164 0.000 0.814 99 S HN -0.080 8.004 8.310 0.004 0.228 0.477 100 F N 1.616 121.501 119.950 -0.108 0.000 2.187 100 F HA -0.219 4.235 4.527 -0.122 0.000 0.295 100 F C 2.638 178.378 175.800 -0.100 0.000 1.091 100 F CA 3.553 61.449 58.000 -0.173 0.000 1.308 100 F CB 0.295 39.081 39.000 -0.356 0.000 1.030 100 F HN -0.126 8.144 8.300 0.102 0.091 0.487 101 F N -0.983 119.068 119.950 0.168 0.000 2.259 101 F HA -0.272 4.328 4.527 0.122 0.000 0.298 101 F C 1.777 177.646 175.800 0.115 0.000 1.088 101 F CA 1.632 59.704 58.000 0.120 0.000 1.358 101 F CB -0.654 38.397 39.000 0.085 0.000 1.040 101 F HN 0.569 8.881 8.300 0.200 0.108 0.505 102 K N 0.006 120.559 120.400 0.254 0.000 2.127 102 K HA -0.431 3.973 4.320 0.141 0.000 0.208 102 K C 1.961 178.641 176.600 0.134 0.000 1.047 102 K CA 3.045 59.419 56.287 0.145 0.000 0.927 102 K CB -0.422 32.118 32.500 0.068 0.000 0.716 102 K HN 0.059 8.235 8.250 0.217 0.204 0.450 103 K N -3.192 117.294 120.400 0.144 0.000 2.113 103 K HA -0.323 4.042 4.320 0.076 0.000 0.208 103 K C 1.667 178.371 176.600 0.174 0.000 1.047 103 K CA 2.469 58.833 56.287 0.129 0.000 0.928 103 K CB -0.180 32.396 32.500 0.126 0.000 0.716 103 K HN -0.628 7.701 8.250 0.144 0.008 0.446 104 H N -3.946 115.200 119.070 0.127 0.000 2.343 104 H HA -0.098 4.510 4.556 0.087 0.000 0.303 104 H C 1.051 176.420 175.328 0.070 0.000 1.068 104 H CA 1.426 57.539 56.048 0.109 0.000 1.359 104 H CB 1.941 31.797 29.762 0.157 0.000 1.402 104 H HN -0.003 8.373 8.280 0.378 0.132 0.515 105 G N -1.990 106.893 108.800 0.139 0.000 2.138 105 G HA2 -0.339 3.698 3.960 0.057 0.000 0.193 105 G HA3 -0.339 3.616 3.960 -0.009 0.000 0.193 105 G C -0.208 174.718 174.900 0.043 0.000 0.998 105 G CA -0.189 44.940 45.100 0.048 0.000 0.668 105 G HN -0.089 8.285 8.290 0.226 0.051 0.516 106 I N 1.642 122.269 120.570 0.094 0.000 2.571 106 I HA 0.039 4.221 4.170 0.020 0.000 0.282 106 I C -0.397 175.699 176.117 -0.034 0.000 1.085 106 I CA -3.177 58.139 61.300 0.026 0.000 1.677 106 I CB -0.922 37.095 38.000 0.028 0.000 1.460 106 I HN -0.318 8.003 8.210 0.185 0.000 0.693 107 E N 4.378 124.579 120.200 0.001 0.000 2.208 107 E HA -0.588 3.774 4.350 0.021 0.000 0.202 107 E C 1.657 178.243 176.600 -0.023 0.000 1.014 107 E CA 3.755 60.156 56.400 0.002 0.000 0.819 107 E CB -0.162 29.543 29.700 0.008 0.000 0.735 107 E HN -0.282 8.015 8.360 0.013 0.070 0.469 108 K N -1.138 119.241 120.400 -0.035 0.000 2.034 108 K HA -0.335 3.974 4.320 -0.018 0.000 0.214 108 K C 1.960 178.522 176.600 -0.063 0.000 1.051 108 K CA 2.954 59.219 56.287 -0.038 0.000 0.931 108 K CB -0.843 31.636 32.500 -0.034 0.000 0.715 108 K HN -0.152 8.060 8.250 -0.029 0.020 0.446 109 V N -1.098 118.728 119.914 -0.147 0.000 2.370 109 V HA -0.407 3.621 4.120 -0.153 0.000 0.252 109 V C 1.482 177.531 176.094 -0.075 0.000 1.068 109 V CA 3.188 65.358 62.300 -0.218 0.000 1.061 109 V CB -0.714 30.701 31.823 -0.680 0.000 0.656 109 V HN -0.007 7.992 8.190 -0.183 0.081 0.455 110 A N -1.247 121.553 122.820 -0.033 0.000 1.933 110 A HA -0.209 4.153 4.320 0.069 0.000 0.218 110 A C 2.190 179.786 177.584 0.019 0.000 1.175 110 A CA 3.092 55.147 52.037 0.029 0.000 0.628 110 A CB -0.658 18.364 19.000 0.037 0.000 0.814 110 A HN 0.212 8.184 8.150 -0.052 0.147 0.444 111 E N -1.263 118.941 120.200 0.007 0.000 2.107 111 E HA -0.370 3.990 4.350 0.017 0.000 0.191 111 E C 2.346 178.960 176.600 0.023 0.000 0.982 111 E CA 2.912 59.320 56.400 0.014 0.000 0.809 111 E CB -0.193 29.513 29.700 0.011 0.000 0.756 111 E HN 0.049 8.287 8.360 -0.005 0.118 0.459 112 Q N -0.318 119.494 119.800 0.019 0.000 2.119 112 Q HA -0.232 4.144 4.340 0.060 0.000 0.201 112 Q C 2.825 178.835 176.000 0.016 0.000 0.972 112 Q CA 3.119 58.945 55.803 0.038 0.000 0.847 112 Q CB -0.125 28.635 28.738 0.037 0.000 0.903 112 Q HN 0.229 8.317 8.270 0.001 0.182 0.433 113 V N 0.700 120.626 119.914 0.019 0.000 2.453 113 V HA -0.423 3.675 4.120 -0.036 0.000 0.247 113 V C 1.760 177.857 176.094 0.004 0.000 1.048 113 V CA 4.449 66.760 62.300 0.018 0.000 1.049 113 V CB -0.323 31.556 31.823 0.093 0.000 0.672 113 V HN 0.453 8.473 8.190 0.029 0.188 0.457 114 M N -0.447 119.164 119.600 0.018 0.000 2.159 114 M HA -0.390 4.099 4.480 0.015 0.000 0.263 114 M C 2.254 178.573 176.300 0.032 0.000 1.063 114 M CA 4.358 59.670 55.300 0.020 0.000 1.110 114 M CB -0.162 32.450 32.600 0.019 0.000 1.374 114 M HN -0.124 7.999 8.290 0.023 0.181 0.411 115 K N -2.141 118.284 120.400 0.042 0.000 2.167 115 K HA -0.241 4.116 4.320 0.062 0.000 0.203 115 K C 1.096 177.754 176.600 0.097 0.000 1.052 115 K CA 2.142 58.470 56.287 0.068 0.000 0.956 115 K CB 0.043 32.589 32.500 0.078 0.000 0.735 115 K HN -0.195 8.079 8.250 0.039 0.000 0.451 116 A N -1.353 121.500 122.820 0.054 0.000 1.902 116 A HA -0.190 4.315 4.320 0.308 0.000 0.217 116 A C 1.530 179.147 177.584 0.055 0.000 1.181 116 A CA 2.444 54.489 52.037 0.015 0.000 0.623 116 A CB -0.635 18.048 19.000 -0.528 0.000 0.818 116 A HN -0.420 7.523 8.150 0.006 0.211 0.443 117 D N -2.010 118.408 120.400 0.030 0.000 2.205 117 D HA -0.373 4.301 4.640 0.057 0.000 0.190 117 D C 1.825 178.175 176.300 0.083 0.000 1.002 117 D CA 3.661 57.696 54.000 0.058 0.000 0.848 117 D CB 0.560 41.393 40.800 0.055 0.000 0.975 117 D HN -0.573 7.804 8.370 0.012 0.000 0.449 118 A N -2.434 120.433 122.820 0.079 0.000 1.344 118 A HA -0.561 3.802 4.320 0.072 0.000 0.222 118 A C 0.981 178.605 177.584 0.067 0.000 0.391 118 A CA 2.496 54.580 52.037 0.079 0.000 1.096 118 A CB -2.068 16.990 19.000 0.098 0.000 1.468 118 A HN -0.148 8.044 8.150 0.070 0.000 0.722 119 N N 2.143 120.885 118.700 0.071 0.000 2.049 119 N HA -0.321 4.453 4.740 0.056 0.000 0.198 119 N C 1.110 176.655 175.510 0.059 0.000 1.030 119 N CA 2.139 55.226 53.050 0.062 0.000 0.870 119 N CB 0.453 38.980 38.487 0.067 0.000 1.045 119 N HN 0.407 8.764 8.380 0.079 0.070 0.434 120 G N -1.123 107.717 108.800 0.066 0.000 2.683 120 G HA2 -0.307 3.689 3.960 0.060 0.000 0.234 120 G HA3 -0.307 3.685 3.960 0.053 0.000 0.234 120 G C -0.856 174.091 174.900 0.077 0.000 1.135 120 G CA 0.075 45.212 45.100 0.063 0.000 0.975 120 G HN -0.280 8.064 8.290 0.072 -0.010 0.511 121 D N -0.211 120.254 120.400 0.109 0.000 2.753 121 D HA 0.134 4.850 4.640 0.126 0.000 0.291 121 D C 0.896 177.345 176.300 0.249 0.000 1.075 121 D CA -0.350 53.749 54.000 0.164 0.000 0.946 121 D CB 2.023 42.928 40.800 0.175 0.000 1.376 121 D HN -0.423 8.239 8.370 0.109 -0.226 0.482 122 G N -0.137 108.779 108.800 0.194 0.000 2.159 122 G HA2 -0.238 3.707 3.960 -0.025 0.000 0.170 122 G HA3 -0.238 3.708 3.960 -0.023 0.000 0.170 122 G C -1.738 173.039 174.900 -0.206 0.000 1.007 122 G CA -0.148 44.962 45.100 0.016 0.000 0.672 122 G HN -0.258 8.396 8.290 0.159 -0.268 0.507 123 Y N -0.906 119.406 120.300 0.020 0.000 2.638 123 Y HA 0.129 4.688 4.550 0.015 0.000 0.339 123 Y C -2.502 173.413 175.900 0.025 0.000 1.084 123 Y CA 0.271 58.382 58.100 0.019 0.000 1.068 123 Y CB 4.058 42.528 38.460 0.017 0.000 1.294 123 Y HN -0.072 8.903 8.280 0.316 -0.505 0.480 124 I N -9.310 111.372 120.570 0.187 0.000 3.263 124 I HA 0.554 4.798 4.170 0.124 0.000 0.314 124 I C -2.027 174.165 176.117 0.126 0.000 1.269 124 I CA -1.532 59.845 61.300 0.127 0.000 0.942 124 I CB 3.981 42.033 38.000 0.087 0.000 1.305 124 I HN 0.850 9.181 8.210 0.201 0.000 0.474 125 T N -3.445 111.160 114.554 0.085 0.000 2.831 125 T HA 0.403 4.820 4.350 0.112 0.000 0.287 125 T C 0.647 175.297 174.700 -0.084 0.000 1.070 125 T CA -1.832 60.302 62.100 0.057 0.000 1.010 125 T CB 3.240 72.138 68.868 0.050 0.000 1.264 125 T HN -0.280 8.004 8.240 0.075 0.000 0.532 126 L N -1.377 119.775 121.223 -0.118 0.000 2.072 126 L HA -0.067 3.786 4.340 -0.812 0.000 0.205 126 L C 1.276 178.071 176.870 -0.126 0.000 1.079 126 L CA 3.643 58.299 54.840 -0.306 0.000 0.752 126 L CB -0.838 41.134 42.059 -0.146 0.000 0.906 126 L HN -0.197 8.026 8.230 -0.013 0.000 0.436 127 E N 0.090 120.267 120.200 -0.039 0.000 2.153 127 E HA -0.470 3.878 4.350 -0.004 0.000 0.194 127 E C 1.965 178.586 176.600 0.034 0.000 0.988 127 E CA 2.962 59.362 56.400 0.001 0.000 0.811 127 E CB -1.006 28.701 29.700 0.012 0.000 0.746 127 E HN -0.018 8.328 8.360 -0.024 0.000 0.466 128 E N -0.035 120.195 120.200 0.049 0.000 2.107 128 E HA -0.245 4.167 4.350 0.103 0.000 0.191 128 E C 2.255 178.957 176.600 0.170 0.000 0.982 128 E CA 2.334 58.796 56.400 0.103 0.000 0.809 128 E CB 0.008 29.768 29.700 0.100 0.000 0.756 128 E HN -0.353 7.920 8.360 0.027 0.104 0.459 129 F N 0.888 120.764 119.950 -0.124 0.000 2.186 129 F HA -0.238 4.224 4.527 -0.109 0.000 0.299 129 F C 1.787 177.580 175.800 -0.012 0.000 1.090 129 F CA 2.623 60.534 58.000 -0.147 0.000 1.307 129 F CB 0.221 38.933 39.000 -0.481 0.000 1.019 129 F HN -0.370 7.896 8.300 0.097 0.092 0.489 130 L N 0.205 121.460 121.223 0.054 0.000 2.007 130 L HA -0.237 4.086 4.340 -0.028 0.000 0.205 130 L C 1.841 178.728 176.870 0.029 0.000 1.073 130 L CA 2.993 57.839 54.840 0.009 0.000 0.744 130 L CB -0.853 41.207 42.059 0.002 0.000 0.898 130 L HN 0.093 8.354 8.230 0.051 0.000 0.435 131 E N -1.835 118.397 120.200 0.054 0.000 2.130 131 E HA -0.363 3.998 4.350 0.019 0.000 0.196 131 E C 1.799 178.436 176.600 0.062 0.000 0.998 131 E CA 2.737 59.167 56.400 0.050 0.000 0.806 131 E CB -0.273 29.463 29.700 0.059 0.000 0.738 131 E HN -0.183 8.211 8.360 0.056 0.000 0.459 132 F N -1.570 118.351 119.950 -0.048 0.000 2.234 132 F HA -0.132 4.375 4.527 -0.034 0.000 0.299 132 F C 0.723 176.459 175.800 -0.105 0.000 1.087 132 F CA 1.661 59.625 58.000 -0.061 0.000 1.340 132 F CB 1.155 40.123 39.000 -0.054 0.000 1.031 132 F HN -0.306 8.038 8.300 0.254 0.109 0.500 133 S N -0.582 115.137 115.700 0.033 0.000 2.428 133 S HA -0.221 4.196 4.470 -0.088 0.000 0.230 133 S C 0.805 175.333 174.600 -0.119 0.000 1.014 133 S CA 1.473 59.630 58.200 -0.071 0.000 0.957 133 S CB 0.462 63.619 63.200 -0.072 0.000 0.784 133 S HN -0.322 7.893 8.310 0.080 0.144 0.499 134 L N 0.000 121.169 121.223 -0.090 0.000 2.949 134 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 134 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 134 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 134 L HN 0.000 8.071 8.230 -0.057 0.124 0.502