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 2fwl_1_A DATA FIRST_RESID 3 DATA SEQUENCE DGAKIYAQCA GCHQQNGQGI PGAFPPLAGH VAEILAKEGG REYLILVLLY DATA SEQUENCE GLQGQIEVKG MKYNGVMSSF AQLKDEEIAA VLNHIATAWG DAKKVKGFKP DATA SEQUENCE FTAEEVKKLR AKKLTPQQVL AERKKLGLK 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 3 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 3 D C 0.000 176.228 176.300 -0.120 0.000 2.045 3 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 3 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 4 G N -2.333 106.387 108.800 -0.132 0.000 2.421 4 G HA2 -0.172 3.712 3.960 -0.156 0.000 0.217 4 G HA3 -0.172 3.789 3.960 -0.133 -0.081 0.217 4 G C 0.316 174.863 174.900 -0.588 0.000 1.143 4 G CA 1.539 46.493 45.100 -0.242 0.000 0.784 4 G HN 0.510 8.764 8.290 -0.061 0.000 0.541 5 A N 1.144 123.562 122.820 -0.671 0.000 1.929 5 A HA -0.205 3.576 4.320 -0.899 0.000 0.216 5 A C 1.475 178.910 177.584 -0.248 0.000 1.176 5 A CA 2.246 53.927 52.037 -0.594 0.000 0.628 5 A CB -0.511 18.278 19.000 -0.352 0.000 0.816 5 A HN -0.276 7.915 8.150 -0.438 -0.304 0.444 6 K N -1.816 118.471 120.400 -0.188 0.000 2.057 6 K HA -0.221 4.040 4.320 -0.099 0.000 0.207 6 K C 2.312 178.833 176.600 -0.131 0.000 1.049 6 K CA 2.600 58.812 56.287 -0.124 0.000 0.931 6 K CB -0.142 32.295 32.500 -0.105 0.000 0.714 6 K HN -0.438 7.999 8.250 -0.196 -0.305 0.440 7 I N -2.337 118.133 120.570 -0.167 0.000 2.716 7 I HA -0.183 3.851 4.170 -0.227 0.000 0.259 7 I C 1.870 177.866 176.117 -0.202 0.000 1.172 7 I CA 0.396 61.567 61.300 -0.215 0.000 1.478 7 I CB -0.827 37.023 38.000 -0.249 0.000 1.104 7 I HN -0.717 7.374 8.210 -0.182 0.010 0.439 8 Y N 2.539 122.672 120.300 -0.278 0.000 2.315 8 Y HA -0.417 4.018 4.550 -0.192 0.000 0.288 8 Y C 0.864 176.677 175.900 -0.145 0.000 1.154 8 Y CA 3.553 61.521 58.100 -0.220 0.000 1.229 8 Y CB -0.416 37.880 38.460 -0.274 0.000 0.980 8 Y HN -0.256 7.837 8.280 -0.101 0.126 0.540 9 A N -2.512 120.296 122.820 -0.021 0.000 1.978 9 A HA -0.371 3.962 4.320 0.023 0.000 0.220 9 A C 1.746 179.266 177.584 -0.105 0.000 1.170 9 A CA 2.829 54.844 52.037 -0.036 0.000 0.636 9 A CB -1.047 17.935 19.000 -0.030 0.000 0.810 9 A HN -0.346 7.762 8.150 -0.021 0.030 0.448 10 Q N -2.959 116.744 119.800 -0.163 0.000 2.137 10 Q HA -0.186 4.105 4.340 -0.081 0.000 0.198 10 Q C 2.740 178.664 176.000 -0.126 0.000 0.960 10 Q CA 2.414 58.129 55.803 -0.148 0.000 0.847 10 Q CB 0.148 28.727 28.738 -0.265 0.000 0.915 10 Q HN -0.315 7.695 8.270 -0.193 0.145 0.448 11 C N -0.515 118.647 119.300 -0.230 0.000 2.435 11 C HA -0.218 4.251 4.460 0.014 0.000 0.279 11 C C 1.729 176.616 174.990 -0.173 0.000 1.321 11 C CA 3.293 62.203 59.018 -0.179 0.000 1.752 11 C CB -2.064 25.453 27.740 -0.372 0.000 1.959 11 C HN -0.467 7.480 8.230 -0.313 0.095 0.500 12 A N -1.149 121.522 122.820 -0.249 0.000 2.121 12 A HA -0.231 4.157 4.320 -0.119 -0.140 0.218 12 A C 1.763 179.283 177.584 -0.106 0.000 1.154 12 A CA 2.270 54.222 52.037 -0.141 0.000 0.679 12 A CB -1.064 17.895 19.000 -0.068 0.000 0.795 12 A HN 0.022 7.879 8.150 -0.302 0.111 0.458 13 G N -2.943 105.783 108.800 -0.123 0.000 2.471 13 G HA2 -0.265 3.637 3.960 -0.096 0.000 0.219 13 G HA3 -0.265 3.626 3.960 -0.114 0.000 0.219 13 G C -0.020 174.713 174.900 -0.279 0.000 1.125 13 G CA 1.751 46.768 45.100 -0.138 0.000 0.775 13 G HN -0.226 7.828 8.290 -0.117 0.166 0.548 14 C N -2.030 117.009 119.300 -0.435 0.000 2.854 14 C HA 0.328 4.162 4.460 -1.043 0.000 0.524 14 C C 1.068 175.596 174.990 -0.770 0.000 1.332 14 C CA 1.263 59.665 59.018 -1.026 0.000 2.553 14 C CB 1.495 28.265 27.740 -1.618 0.000 3.360 14 C HN -0.673 7.348 8.230 -0.294 0.033 0.541 15 H N -1.986 116.900 119.070 -0.308 0.000 2.553 15 H HA 0.150 4.665 4.556 -0.069 0.000 0.265 15 H C -0.373 174.928 175.328 -0.046 0.000 0.964 15 H CA 1.898 57.874 56.048 -0.121 0.000 1.156 15 H CB 0.780 30.496 29.762 -0.075 0.000 1.411 15 H HN 0.189 8.352 8.280 -0.194 0.000 0.558 16 Q N -5.068 114.740 119.800 0.014 0.000 0.299 16 Q HA -0.393 4.106 4.340 0.012 -0.152 0.287 16 Q C 0.905 176.978 176.000 0.121 0.000 1.090 16 Q CA 1.097 56.930 55.803 0.050 0.000 0.220 16 Q CB -0.929 27.854 28.738 0.075 0.000 5.642 16 Q HN -0.804 7.286 8.270 -0.075 0.136 0.295 17 Q N -1.346 118.559 119.800 0.175 0.000 2.472 17 Q HA -0.210 4.405 4.340 0.459 0.000 0.208 17 Q C 0.808 177.038 176.000 0.384 0.000 0.958 17 Q CA 2.689 58.686 55.803 0.323 0.000 0.932 17 Q CB -0.152 28.735 28.738 0.249 0.000 1.007 17 Q HN 0.505 8.854 8.270 0.132 0.000 0.508 18 N N -3.655 115.222 118.700 0.294 0.000 2.405 18 N HA -0.094 4.845 4.740 0.331 0.000 0.175 18 N C 0.733 176.428 175.510 0.309 0.000 1.051 18 N CA -0.343 52.879 53.050 0.286 0.000 0.899 18 N CB -0.438 38.144 38.487 0.158 0.000 1.000 18 N HN -0.220 8.224 8.380 0.218 0.067 0.451 19 G N -0.940 108.044 108.800 0.308 0.000 2.160 19 G HA2 -0.411 3.725 3.960 0.203 0.000 0.251 19 G HA3 -0.411 3.483 3.960 -0.110 0.000 0.251 19 G C 0.100 174.934 174.900 -0.109 0.000 1.008 19 G CA 1.231 46.389 45.100 0.097 0.000 0.724 19 G HN -0.534 7.794 8.290 0.303 0.143 0.514 20 Q N -0.092 119.716 119.800 0.013 0.000 2.349 20 Q HA 0.021 4.326 4.340 -0.059 0.000 0.209 20 Q C 0.090 176.129 176.000 0.064 0.000 0.920 20 Q CA 0.766 56.572 55.803 0.004 0.000 0.901 20 Q CB 1.318 30.073 28.738 0.027 0.000 1.021 20 Q HN 0.326 9.016 8.270 0.080 -0.372 0.519 21 G N -1.568 107.295 108.800 0.105 0.000 2.553 21 G HA2 -0.351 3.836 3.960 0.095 0.000 0.242 21 G HA3 -0.351 3.851 3.960 0.131 -0.164 0.242 21 G C -1.619 173.385 174.900 0.173 0.000 1.277 21 G CA -0.317 44.862 45.100 0.133 0.000 0.910 21 G HN -0.666 7.838 8.290 0.105 -0.150 0.576 22 I N 1.081 121.798 120.570 0.246 0.000 2.466 22 I HA 0.333 4.597 4.170 0.158 0.000 0.289 22 I C -2.068 174.166 176.117 0.196 0.000 1.026 22 I CA -4.025 57.394 61.300 0.198 0.000 1.078 22 I CB 2.270 40.404 38.000 0.223 0.000 1.249 22 I HN -0.064 8.200 8.210 0.278 0.113 0.429 23 P HA -0.168 4.371 4.420 0.199 0.000 0.260 23 P C -0.030 177.276 177.300 0.009 0.000 1.207 23 P CA 1.017 64.181 63.100 0.106 0.000 0.780 23 P CB -0.391 31.318 31.700 0.016 0.000 0.789 24 G N 3.629 112.404 108.800 -0.042 0.000 2.175 24 G HA2 -0.393 3.661 3.960 -0.235 0.000 0.244 24 G HA3 -0.393 3.499 3.960 -0.114 0.000 0.244 24 G C -1.083 173.810 174.900 -0.011 0.000 0.982 24 G CA 0.213 45.257 45.100 -0.094 0.000 0.641 24 G HN 0.324 8.522 8.290 -0.153 0.000 0.527 25 A N -0.951 121.883 122.820 0.023 0.000 1.773 25 A HA 0.273 4.368 4.320 -0.375 0.000 0.210 25 A C -2.398 174.764 177.584 -0.703 0.000 1.775 25 A CA 0.238 51.980 52.037 -0.492 0.000 1.157 25 A CB 2.232 20.700 19.000 -0.886 0.000 1.119 25 A HN -0.062 8.187 8.150 0.255 0.055 0.501 26 F N -2.489 117.426 119.950 -0.059 0.000 2.507 26 F HA 0.585 4.899 4.527 -0.354 0.000 0.328 26 F C -2.301 173.178 175.800 -0.534 0.000 1.136 26 F CA -4.005 53.795 58.000 -0.333 0.000 0.930 26 F CB 1.760 40.521 39.000 -0.398 0.000 1.166 26 F HN 0.088 8.176 8.300 -0.160 0.117 0.436 27 P HA 0.351 4.006 4.420 -1.275 0.000 0.274 27 P C -2.262 174.974 177.300 -0.106 0.000 1.237 27 P CA -1.412 61.234 63.100 -0.756 0.000 0.793 27 P CB -0.063 31.268 31.700 -0.615 0.000 0.977 28 P HA 0.087 4.593 4.420 -0.023 -0.100 0.276 28 P C -1.089 176.159 177.300 -0.087 0.000 1.244 28 P CA -0.333 62.721 63.100 -0.077 0.000 0.801 28 P CB 1.783 33.418 31.700 -0.110 0.000 1.006 29 L N -2.654 118.415 121.223 -0.257 0.000 2.624 29 L HA 0.278 4.603 4.340 -0.025 0.000 0.222 29 L C 0.098 176.642 176.870 -0.544 0.000 1.046 29 L CA -0.264 54.385 54.840 -0.318 0.000 0.872 29 L CB 1.576 43.404 42.059 -0.385 0.000 1.190 29 L HN 0.714 8.612 8.230 -0.365 0.114 0.487 30 A N -1.057 121.146 122.820 -1.029 0.000 2.522 30 A HA -0.080 3.682 4.320 -0.931 0.000 0.256 30 A C 0.745 178.138 177.584 -0.319 0.000 1.086 30 A CA 1.588 53.061 52.037 -0.940 0.000 0.763 30 A CB -0.161 18.158 19.000 -1.136 0.000 1.024 30 A HN -0.817 6.687 8.150 -1.077 0.000 0.502 31 G N 3.950 112.672 108.800 -0.130 0.000 2.198 31 G HA2 -0.304 3.802 3.960 0.011 0.000 0.257 31 G HA3 -0.304 3.637 3.960 -0.033 0.000 0.257 31 G C -1.274 173.667 174.900 0.069 0.000 1.042 31 G CA 0.997 46.086 45.100 -0.018 0.000 0.791 31 G HN 0.433 8.873 8.290 -0.092 -0.206 0.502 32 H N -2.072 116.961 119.070 -0.062 0.000 3.412 32 H HA 0.367 5.157 4.556 0.000 -0.234 0.233 32 H C 1.087 176.433 175.328 0.030 0.000 0.953 32 H CA 0.655 56.691 56.048 -0.020 0.000 1.049 32 H CB 1.633 31.368 29.762 -0.046 0.000 1.406 32 H HN -0.377 8.105 8.280 0.046 -0.175 0.557 33 V N 1.562 121.460 119.914 -0.026 0.000 2.343 33 V HA -0.500 3.569 4.120 -0.086 0.000 0.247 33 V C 1.188 177.293 176.094 0.019 0.000 1.051 33 V CA 4.410 66.703 62.300 -0.012 0.000 1.036 33 V CB -0.568 31.320 31.823 0.107 0.000 0.654 33 V HN -0.273 8.038 8.190 0.034 -0.100 0.451 34 A N -1.271 121.569 122.820 0.032 0.000 1.933 34 A HA -0.349 4.002 4.320 0.052 0.000 0.218 34 A C 1.804 179.410 177.584 0.036 0.000 1.175 34 A CA 3.306 55.366 52.037 0.039 0.000 0.628 34 A CB -0.649 18.369 19.000 0.031 0.000 0.814 34 A HN 0.078 8.642 8.150 0.039 -0.391 0.444 35 E N -2.848 117.363 120.200 0.017 0.000 2.110 35 E HA -0.312 4.061 4.350 0.039 0.000 0.193 35 E C 1.203 177.806 176.600 0.005 0.000 0.988 35 E CA 2.325 58.738 56.400 0.022 0.000 0.804 35 E CB -0.215 29.521 29.700 0.060 0.000 0.745 35 E HN 0.262 8.514 8.360 0.011 0.114 0.458 36 I N -3.051 117.500 120.570 -0.030 0.000 2.406 36 I HA -0.244 3.932 4.170 0.011 0.000 0.249 36 I C 1.834 178.003 176.117 0.087 0.000 1.122 36 I CA 2.505 63.817 61.300 0.019 0.000 1.431 36 I CB 0.283 38.305 38.000 0.036 0.000 1.087 36 I HN -0.928 7.121 8.210 -0.080 0.113 0.424 37 L N -1.430 119.859 121.223 0.110 0.000 2.265 37 L HA -0.261 4.187 4.340 0.179 0.000 0.215 37 L C 1.392 178.325 176.870 0.104 0.000 1.117 37 L CA 2.289 57.219 54.840 0.151 0.000 0.782 37 L CB -0.342 41.838 42.059 0.202 0.000 0.914 37 L HN 0.096 8.308 8.230 0.089 0.071 0.441 38 A N -5.952 116.913 122.820 0.075 0.000 2.169 38 A HA -0.072 4.284 4.320 0.059 0.000 0.212 38 A C 0.028 177.639 177.584 0.045 0.000 1.153 38 A CA 0.298 52.369 52.037 0.056 0.000 0.756 38 A CB 0.368 19.395 19.000 0.046 0.000 0.813 38 A HN -0.575 7.577 8.150 0.067 0.038 0.471 39 K N -0.777 119.652 120.400 0.047 0.000 2.098 39 K HA 0.124 4.461 4.320 0.027 0.000 0.261 39 K C -0.037 176.587 176.600 0.040 0.000 0.987 39 K CA -1.666 54.642 56.287 0.036 0.000 0.916 39 K CB 0.707 33.222 32.500 0.025 0.000 1.039 39 K HN -0.445 7.648 8.250 0.058 0.192 0.455 40 E N 2.430 122.648 120.200 0.029 0.000 2.104 40 E HA -0.191 4.176 4.350 0.029 0.000 0.278 40 E C 0.366 176.990 176.600 0.039 0.000 1.127 40 E CA 0.739 57.157 56.400 0.029 0.000 0.897 40 E CB -0.961 28.751 29.700 0.019 0.000 1.043 40 E HN 0.494 8.867 8.360 0.022 0.000 0.410 41 G N 3.861 112.693 108.800 0.054 0.000 2.159 41 G HA2 -0.255 3.915 3.960 0.076 0.000 0.227 41 G HA3 -0.255 3.747 3.960 0.070 0.000 0.227 41 G C 0.349 175.325 174.900 0.128 0.000 0.986 41 G CA -0.312 44.836 45.100 0.079 0.000 0.651 41 G HN -0.007 8.313 8.290 0.048 0.000 0.523 42 G N 0.674 109.549 108.800 0.125 0.000 2.432 42 G HA2 -0.337 3.744 3.960 0.202 0.000 0.219 42 G HA3 -0.337 4.023 3.960 0.151 -0.310 0.219 42 G C 0.394 175.452 174.900 0.264 0.000 1.135 42 G CA 1.382 46.593 45.100 0.185 0.000 0.767 42 G HN -0.178 8.024 8.290 0.092 0.143 0.550 43 R N -0.343 120.294 120.500 0.228 0.000 2.092 43 R HA -0.326 4.319 4.340 0.508 0.000 0.231 43 R C 1.821 178.339 176.300 0.363 0.000 1.119 43 R CA 3.136 59.440 56.100 0.340 0.000 0.970 43 R CB -1.146 29.208 30.300 0.090 0.000 0.864 43 R HN 0.129 8.477 8.270 0.154 0.015 0.440 44 E N 0.080 120.421 120.200 0.236 0.000 2.072 44 E HA -0.272 4.198 4.350 0.200 0.000 0.191 44 E C 1.550 178.276 176.600 0.210 0.000 0.985 44 E CA 3.693 60.215 56.400 0.202 0.000 0.801 44 E CB -0.859 28.933 29.700 0.154 0.000 0.750 44 E HN -0.199 8.173 8.360 0.190 0.102 0.452 45 Y N 1.041 121.411 120.300 0.116 0.000 2.181 45 Y HA -0.333 4.273 4.550 0.094 0.000 0.288 45 Y C 1.514 177.468 175.900 0.090 0.000 1.146 45 Y CA 3.130 61.287 58.100 0.095 0.000 1.164 45 Y CB -0.114 38.391 38.460 0.076 0.000 0.982 45 Y HN -0.455 7.948 8.280 0.334 0.077 0.515 46 L N -2.734 118.456 121.223 -0.055 0.000 2.127 46 L HA -0.375 3.740 4.340 -0.375 0.000 0.211 46 L C 1.855 178.598 176.870 -0.212 0.000 1.089 46 L CA 3.137 57.863 54.840 -0.190 0.000 0.757 46 L CB -0.412 41.636 42.059 -0.018 0.000 0.899 46 L HN -0.468 7.799 8.230 0.193 0.078 0.434 47 I N -3.270 117.249 120.570 -0.084 0.000 2.333 47 I HA -0.446 3.639 4.170 -0.142 0.000 0.246 47 I C 1.735 177.818 176.117 -0.058 0.000 1.106 47 I CA 3.184 64.441 61.300 -0.071 0.000 1.411 47 I CB -0.032 37.992 38.000 0.039 0.000 1.082 47 I HN -1.008 7.106 8.210 0.035 0.118 0.420 48 L N 0.088 121.307 121.223 -0.007 0.000 2.083 48 L HA -0.420 4.018 4.340 0.163 0.000 0.209 48 L C 2.181 179.056 176.870 0.008 0.000 1.083 48 L CA 3.412 58.304 54.840 0.086 0.000 0.752 48 L CB -0.330 41.830 42.059 0.168 0.000 0.899 48 L HN 0.225 8.397 8.230 0.014 0.066 0.433 49 V N -2.076 117.714 119.914 -0.207 0.000 2.970 49 V HA -0.289 3.889 4.120 -0.108 -0.123 0.260 49 V C 1.381 177.403 176.094 -0.120 0.000 1.100 49 V CA 2.936 65.096 62.300 -0.234 0.000 1.122 49 V CB -0.188 31.293 31.823 -0.570 0.000 0.721 49 V HN 0.484 8.351 8.190 -0.342 0.118 0.483 50 L N -0.234 120.930 121.223 -0.099 0.000 2.286 50 L HA -0.014 4.367 4.340 0.068 0.000 0.203 50 L C 1.332 178.176 176.870 -0.043 0.000 1.068 50 L CA 2.538 57.380 54.840 0.002 0.000 0.811 50 L CB 0.818 42.883 42.059 0.010 0.000 0.989 50 L HN -0.548 7.423 8.230 -0.126 0.183 0.467 51 L N -1.540 119.590 121.223 -0.155 0.000 2.027 51 L HA -0.471 3.714 4.340 -0.259 0.000 0.206 51 L C 1.658 178.210 176.870 -0.531 0.000 1.074 51 L CA 3.883 58.494 54.840 -0.381 0.000 0.745 51 L CB 0.375 42.088 42.059 -0.577 0.000 0.898 51 L HN 0.216 8.367 8.230 -0.132 0.000 0.433 52 Y N -7.270 113.008 120.300 -0.038 0.000 2.569 52 Y HA -0.057 4.464 4.550 -0.048 0.000 0.278 52 Y C 0.395 176.254 175.900 -0.070 0.000 1.130 52 Y CA 0.675 58.748 58.100 -0.044 0.000 1.280 52 Y CB 2.261 40.712 38.460 -0.015 0.000 1.379 52 Y HN -0.195 8.024 8.280 -0.101 0.000 0.508 53 G N -3.548 105.313 108.800 0.100 0.000 2.306 53 G HA2 -0.257 3.908 3.960 -0.025 0.000 0.262 53 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.262 53 G C -2.698 172.248 174.900 0.076 0.000 1.263 53 G CA -0.437 44.678 45.100 0.026 0.000 1.088 53 G HN -0.157 8.221 8.290 0.146 0.000 0.489 54 L N -0.149 121.120 121.223 0.076 0.000 2.518 54 L HA 0.481 5.099 4.340 0.125 -0.204 0.257 54 L C -2.762 174.161 176.870 0.088 0.000 0.980 54 L CA -1.090 53.820 54.840 0.117 0.000 0.837 54 L CB 4.157 46.329 42.059 0.187 0.000 1.410 54 L HN 0.097 8.436 8.230 0.050 -0.079 0.410 55 Q N 0.617 120.466 119.800 0.082 0.000 2.334 55 Q HA 0.781 5.342 4.340 0.062 -0.184 0.249 55 Q C -1.608 174.426 176.000 0.057 0.000 0.909 55 Q CA -1.639 54.200 55.803 0.060 0.000 0.823 55 Q CB 2.732 31.495 28.738 0.041 0.000 1.353 55 Q HN -0.037 8.287 8.270 0.089 0.000 0.433 56 G N 2.550 111.386 108.800 0.059 0.000 2.512 56 G HA2 0.158 4.141 3.960 0.037 0.000 0.186 56 G HA3 0.158 4.152 3.960 0.056 0.000 0.186 56 G C -2.819 172.115 174.900 0.056 0.000 1.189 56 G CA 0.714 45.844 45.100 0.051 0.000 0.994 56 G HN -0.466 7.864 8.290 0.066 0.000 0.506 57 Q N -1.105 118.728 119.800 0.056 0.000 3.075 57 Q HA 0.558 5.194 4.340 0.072 -0.253 0.318 57 Q C -0.574 175.470 176.000 0.073 0.000 0.907 57 Q CA -1.522 54.315 55.803 0.056 0.000 0.882 57 Q CB 0.548 29.298 28.738 0.020 0.000 1.386 57 Q HN 0.170 8.470 8.270 0.050 0.000 0.408 58 I N -3.925 116.722 120.570 0.128 0.000 2.938 58 I HA -0.068 4.347 4.170 0.099 -0.186 0.285 58 I C -0.967 175.246 176.117 0.160 0.000 1.182 58 I CA -0.521 60.867 61.300 0.147 0.000 1.388 58 I CB 1.171 39.282 38.000 0.184 0.000 1.390 58 I HN -0.357 7.942 8.210 0.148 0.000 0.600 59 E N 4.619 124.885 120.200 0.111 0.000 2.207 59 E HA 0.451 4.936 4.350 0.014 -0.127 0.250 59 E C -0.840 175.809 176.600 0.082 0.000 0.890 59 E CA -1.377 55.057 56.400 0.056 0.000 0.749 59 E CB 1.817 31.520 29.700 0.004 0.000 1.193 59 E HN 0.176 8.467 8.360 0.098 0.127 0.423 60 V N 6.450 126.448 119.914 0.140 0.000 2.350 60 V HA 0.107 4.255 4.120 0.046 0.000 0.276 60 V C -0.127 175.981 176.094 0.022 0.000 1.028 60 V CA -0.815 61.531 62.300 0.077 0.000 0.860 60 V CB 0.200 32.043 31.823 0.033 0.000 0.990 60 V HN 0.755 9.075 8.190 0.216 0.000 0.453 61 K N 8.252 128.653 120.400 0.002 0.000 3.209 61 K HA -0.336 3.985 4.320 0.001 0.000 0.289 61 K C -0.045 176.542 176.600 -0.021 0.000 1.191 61 K CA 0.649 56.931 56.287 -0.007 0.000 0.851 61 K CB -2.798 29.694 32.500 -0.014 0.000 1.242 61 K HN 1.129 9.388 8.250 0.014 0.000 0.480 62 G N -5.403 103.381 108.800 -0.028 0.000 2.194 62 G HA2 -0.400 3.696 3.960 -0.039 0.000 0.236 62 G HA3 -0.400 3.535 3.960 -0.042 0.000 0.236 62 G C -0.713 174.130 174.900 -0.095 0.000 0.987 62 G CA -0.183 44.888 45.100 -0.048 0.000 0.635 62 G HN 0.043 8.284 8.290 -0.014 0.041 0.520 63 M N 2.795 122.314 119.600 -0.136 0.000 2.113 63 M HA 0.104 4.430 4.480 -0.256 0.000 0.352 63 M C -1.631 174.380 176.300 -0.481 0.000 1.170 63 M CA -1.243 53.877 55.300 -0.300 0.000 1.053 63 M CB 0.849 33.252 32.600 -0.328 0.000 1.601 63 M HN -0.379 7.666 8.290 -0.087 0.193 0.459 64 K N 5.679 125.818 120.400 -0.436 0.000 2.143 64 K HA 0.716 5.173 4.320 -0.219 -0.268 0.272 64 K C 0.113 176.382 176.600 -0.551 0.000 1.001 64 K CA -0.817 55.260 56.287 -0.351 0.000 0.915 64 K CB 1.951 34.353 32.500 -0.162 0.000 1.047 64 K HN 0.367 8.414 8.250 -0.338 0.000 0.458 65 Y N 0.458 120.733 120.300 -0.042 0.000 2.686 65 Y HA 0.100 4.503 4.550 -0.091 0.093 0.330 65 Y C -0.957 174.903 175.900 -0.067 0.000 1.082 65 Y CA -0.732 57.327 58.100 -0.068 0.000 1.158 65 Y CB 3.930 42.355 38.460 -0.059 0.000 1.333 65 Y HN 0.516 8.838 8.280 0.070 0.000 0.519 66 N N -0.624 118.122 118.700 0.077 0.000 2.785 66 N HA 0.289 5.272 4.740 0.032 -0.223 0.224 66 N C -0.633 174.854 175.510 -0.039 0.000 1.448 66 N CA -0.039 53.015 53.050 0.008 0.000 0.748 66 N CB 1.155 39.627 38.487 -0.025 0.000 1.385 66 N HN -0.048 8.377 8.380 0.075 0.000 0.538 67 G N -0.590 108.200 108.800 -0.017 0.000 3.021 67 G HA2 0.400 4.333 3.960 -0.044 0.000 0.290 67 G HA3 0.400 4.315 3.960 -0.074 0.000 0.290 67 G C -3.152 171.769 174.900 0.034 0.000 1.291 67 G CA -0.515 44.568 45.100 -0.029 0.000 0.834 67 G HN -0.319 7.990 8.290 0.031 0.000 0.564 68 V N -0.718 119.234 119.914 0.065 0.000 2.851 68 V HA 0.689 5.074 4.120 0.058 -0.230 0.307 68 V C -0.774 175.353 176.094 0.055 0.000 1.129 68 V CA -1.382 60.951 62.300 0.055 0.000 0.932 68 V CB 3.692 35.533 31.823 0.030 0.000 1.024 68 V HN 0.005 8.253 8.190 0.098 0.000 0.426 69 M N 5.092 124.714 119.600 0.036 0.000 2.238 69 M HA 0.057 4.557 4.480 0.033 0.000 0.347 69 M C -0.200 176.015 176.300 -0.141 0.000 1.173 69 M CA -1.160 54.135 55.300 -0.010 0.000 1.147 69 M CB 0.533 33.134 32.600 0.001 0.000 1.547 69 M HN 0.361 8.680 8.290 0.048 0.000 0.455 70 S N 4.292 119.802 115.700 -0.317 0.000 2.481 70 S HA 0.032 4.291 4.470 -0.352 0.000 0.276 70 S C -0.302 173.797 174.600 -0.836 0.000 1.247 70 S CA -0.476 57.368 58.200 -0.593 0.000 1.053 70 S CB 0.102 62.819 63.200 -0.806 0.000 0.925 70 S HN 0.157 8.312 8.310 -0.259 0.000 0.491 71 S N 6.417 121.836 115.700 -0.468 0.000 2.503 71 S HA -0.042 4.488 4.470 -0.285 -0.231 0.317 71 S C 0.408 174.810 174.600 -0.331 0.000 1.162 71 S CA 0.591 58.597 58.200 -0.323 0.000 1.124 71 S CB -0.668 62.454 63.200 -0.130 0.000 1.207 71 S HN 0.671 8.790 8.310 -0.317 0.000 0.538 72 F N 6.071 125.965 119.950 -0.094 0.000 2.859 72 F HA 0.115 4.785 4.527 -0.073 -0.187 0.315 72 F C 0.094 175.822 175.800 -0.119 0.000 1.207 72 F CA -1.590 56.353 58.000 -0.095 0.000 1.370 72 F CB -2.728 36.214 39.000 -0.095 0.000 1.314 72 F HN 0.925 9.050 8.300 -0.292 0.000 0.555 73 A N 0.906 123.717 122.820 -0.015 0.000 2.119 73 A HA -0.184 4.072 4.320 -0.106 0.000 0.217 73 A C 1.000 178.575 177.584 -0.014 0.000 1.153 73 A CA 2.589 54.585 52.037 -0.069 0.000 0.692 73 A CB -0.115 18.814 19.000 -0.117 0.000 0.799 73 A HN -0.226 7.780 8.150 -0.056 0.110 0.458 74 Q N -3.205 116.610 119.800 0.026 0.000 2.378 74 Q HA -0.166 4.180 4.340 0.010 0.000 0.205 74 Q C 0.181 176.192 176.000 0.018 0.000 0.954 74 Q CA 0.695 56.513 55.803 0.025 0.000 0.901 74 Q CB -0.270 28.491 28.738 0.039 0.000 0.981 74 Q HN 0.293 8.543 8.270 0.052 0.051 0.483 75 L N 0.367 121.605 121.223 0.025 0.000 2.439 75 L HA 0.101 4.495 4.340 -0.019 -0.066 0.261 75 L C -0.087 176.770 176.870 -0.022 0.000 1.153 75 L CA -0.460 54.373 54.840 -0.011 0.000 0.808 75 L CB 0.947 42.981 42.059 -0.042 0.000 1.126 75 L HN -0.838 7.268 8.230 0.058 0.158 0.460 76 K N 1.766 122.148 120.400 -0.030 0.000 2.258 76 K HA -0.107 4.201 4.320 -0.020 0.000 0.264 76 K C 0.642 177.225 176.600 -0.029 0.000 1.007 76 K CA 0.506 56.778 56.287 -0.025 0.000 0.941 76 K CB 0.536 33.022 32.500 -0.024 0.000 0.966 76 K HN 0.607 9.291 8.250 -0.037 -0.456 0.480 77 D N 2.919 123.307 120.400 -0.020 0.000 2.123 77 D HA -0.341 4.286 4.640 -0.022 0.000 0.196 77 D C 2.083 178.375 176.300 -0.012 0.000 0.992 77 D CA 4.497 58.488 54.000 -0.015 0.000 0.833 77 D CB -0.242 40.556 40.800 -0.004 0.000 0.954 77 D HN 0.514 8.875 8.370 -0.016 0.000 0.455 78 E N -1.772 118.422 120.200 -0.011 0.000 2.110 78 E HA -0.366 3.988 4.350 0.006 0.000 0.193 78 E C 2.344 178.931 176.600 -0.020 0.000 0.988 78 E CA 3.373 59.769 56.400 -0.007 0.000 0.804 78 E CB -0.464 29.232 29.700 -0.007 0.000 0.745 78 E HN 0.519 8.865 8.360 -0.011 0.008 0.458 79 E N -0.159 120.017 120.200 -0.040 0.000 2.047 79 E HA -0.278 4.033 4.350 -0.064 0.000 0.191 79 E C 2.468 179.016 176.600 -0.087 0.000 0.987 79 E CA 2.662 59.022 56.400 -0.067 0.000 0.799 79 E CB -0.298 29.353 29.700 -0.082 0.000 0.752 79 E HN -0.788 7.438 8.360 -0.037 0.112 0.449 80 I N -0.281 120.241 120.570 -0.080 0.000 2.226 80 I HA -0.620 3.470 4.170 -0.133 0.000 0.245 80 I C 1.880 177.935 176.117 -0.104 0.000 1.100 80 I CA 4.336 65.577 61.300 -0.098 0.000 1.374 80 I CB -0.273 37.684 38.000 -0.071 0.000 1.057 80 I HN -0.030 8.143 8.210 -0.062 0.000 0.413 81 A N -1.204 121.587 122.820 -0.048 0.000 1.929 81 A HA -0.337 3.952 4.320 -0.052 0.000 0.216 81 A C 1.372 178.971 177.584 0.024 0.000 1.176 81 A CA 2.813 54.852 52.037 0.004 0.000 0.628 81 A CB -0.840 18.211 19.000 0.085 0.000 0.816 81 A HN -0.125 8.007 8.150 -0.029 0.000 0.444 82 A N -0.491 122.332 122.820 0.005 0.000 1.877 82 A HA -0.339 4.018 4.320 0.062 0.000 0.216 82 A C 1.602 179.197 177.584 0.018 0.000 1.186 82 A CA 3.137 55.186 52.037 0.020 0.000 0.620 82 A CB -0.683 18.308 19.000 -0.015 0.000 0.822 82 A HN -0.058 7.881 8.150 -0.016 0.202 0.443 83 V N -0.922 118.962 119.914 -0.049 0.000 2.515 83 V HA -0.325 3.784 4.120 -0.019 0.000 0.250 83 V C 1.422 177.509 176.094 -0.011 0.000 1.058 83 V CA 3.218 65.490 62.300 -0.047 0.000 1.064 83 V CB -0.328 31.413 31.823 -0.138 0.000 0.675 83 V HN -0.156 7.985 8.190 -0.083 0.000 0.461 84 L N -0.169 120.991 121.223 -0.105 0.000 2.056 84 L HA -0.476 3.755 4.340 -0.182 0.000 0.207 84 L C 2.114 179.020 176.870 0.060 0.000 1.078 84 L CA 3.524 58.235 54.840 -0.215 0.000 0.749 84 L CB -0.695 40.889 42.059 -0.792 0.000 0.901 84 L HN -0.520 7.616 8.230 -0.135 0.013 0.433 85 N N -1.173 117.647 118.700 0.201 0.000 2.188 85 N HA -0.296 4.781 4.740 0.561 0.000 0.184 85 N C 2.486 178.099 175.510 0.172 0.000 1.018 85 N CA 3.194 56.446 53.050 0.336 0.000 0.858 85 N CB -0.442 38.221 38.487 0.294 0.000 0.989 85 N HN -0.051 8.406 8.380 0.129 0.000 0.426 86 H N 2.156 121.235 119.070 0.015 0.000 2.293 86 H HA -0.196 4.308 4.556 -0.087 0.000 0.300 86 H C 2.536 177.768 175.328 -0.160 0.000 1.082 86 H CA 4.165 60.165 56.048 -0.081 0.000 1.308 86 H CB 0.450 30.155 29.762 -0.096 0.000 1.375 86 H HN -0.087 8.239 8.280 0.199 0.074 0.495 87 I N -4.015 116.572 120.570 0.029 0.000 2.286 87 I HA -0.437 3.468 4.170 -0.442 0.000 0.248 87 I C 1.528 177.606 176.117 -0.065 0.000 1.115 87 I CA 3.525 64.750 61.300 -0.124 0.000 1.392 87 I CB -0.515 37.563 38.000 0.130 0.000 1.065 87 I HN 0.100 8.390 8.210 0.132 0.000 0.418 88 A N -0.585 122.254 122.820 0.032 0.000 1.933 88 A HA -0.327 4.045 4.320 0.088 0.000 0.218 88 A C 1.953 179.445 177.584 -0.154 0.000 1.175 88 A CA 3.250 55.277 52.037 -0.017 0.000 0.628 88 A CB -0.272 18.694 19.000 -0.055 0.000 0.814 88 A HN -0.147 8.048 8.150 0.075 0.000 0.444 89 T N -3.411 111.029 114.554 -0.190 0.000 3.054 89 T HA -0.111 4.116 4.350 -0.204 0.000 0.259 89 T C 1.569 176.105 174.700 -0.273 0.000 1.092 89 T CA 2.340 64.310 62.100 -0.216 0.000 1.121 89 T CB 0.039 68.801 68.868 -0.177 0.000 0.912 89 T HN -0.450 7.684 8.240 -0.154 0.014 0.489 90 A N 2.738 125.299 122.820 -0.431 0.000 1.858 90 A HA -0.134 3.857 4.320 -0.547 0.000 0.216 90 A C 1.204 178.541 177.584 -0.411 0.000 1.190 90 A CA 2.463 54.139 52.037 -0.601 0.000 0.617 90 A CB -0.749 17.658 19.000 -0.988 0.000 0.827 90 A HN 0.024 7.815 8.150 -0.439 0.096 0.443 91 W N -3.512 117.741 121.300 -0.078 0.000 3.139 91 W HA -0.003 4.634 4.660 -0.038 0.000 0.260 91 W C 0.322 176.805 176.519 -0.060 0.000 1.312 91 W CA 0.094 57.413 57.345 -0.045 0.000 1.606 91 W CB 0.561 30.017 29.460 -0.006 0.000 1.118 91 W HN -0.684 7.353 8.180 -0.238 0.000 0.675 92 G N -1.038 107.799 108.800 0.063 0.000 2.143 92 G HA2 -0.418 3.502 3.960 -0.067 0.000 0.248 92 G HA3 -0.418 3.548 3.960 0.010 0.000 0.248 92 G C 1.255 176.155 174.900 -0.001 0.000 0.991 92 G CA 0.634 45.732 45.100 -0.003 0.000 0.689 92 G HN -0.374 7.730 8.290 -0.015 0.177 0.522 93 D N 2.292 122.716 120.400 0.041 0.000 2.219 93 D HA -0.278 4.380 4.640 0.030 0.000 0.205 93 D C 1.168 177.407 176.300 -0.101 0.000 0.970 93 D CA 2.333 56.343 54.000 0.017 0.000 0.851 93 D CB -0.272 40.581 40.800 0.088 0.000 0.943 93 D HN -0.234 8.164 8.370 0.115 0.041 0.488 94 A N -2.116 120.542 122.820 -0.270 0.000 2.209 94 A HA -0.059 3.914 4.320 -0.577 0.000 0.212 94 A C 0.939 178.356 177.584 -0.279 0.000 1.158 94 A CA 1.968 53.653 52.037 -0.586 0.000 0.742 94 A CB -0.458 17.762 19.000 -1.301 0.000 0.790 94 A HN -0.200 7.779 8.150 -0.237 0.029 0.472 95 K N -3.678 116.639 120.400 -0.138 0.000 2.374 95 K HA 0.038 4.335 4.320 -0.038 0.000 0.196 95 K C 0.402 176.991 176.600 -0.018 0.000 1.023 95 K CA 0.657 56.911 56.287 -0.054 0.000 1.103 95 K CB 0.152 32.628 32.500 -0.040 0.000 0.848 95 K HN -0.372 7.598 8.250 -0.124 0.205 0.528 96 K N -0.809 119.580 120.400 -0.018 0.000 2.397 96 K HA 0.063 4.389 4.320 0.010 0.000 0.202 96 K C -0.901 175.712 176.600 0.022 0.000 1.022 96 K CA 0.017 56.308 56.287 0.007 0.000 1.141 96 K CB 0.878 33.385 32.500 0.012 0.000 0.857 96 K HN -0.551 7.492 8.250 -0.044 0.181 0.514 97 V N -3.915 116.018 119.914 0.031 0.000 3.001 97 V HA 0.285 4.435 4.120 0.050 0.000 0.314 97 V C -1.330 174.805 176.094 0.068 0.000 1.099 97 V CA -2.873 59.462 62.300 0.060 0.000 0.989 97 V CB 2.063 33.946 31.823 0.100 0.000 1.040 97 V HN -0.812 7.309 8.190 0.017 0.080 0.434 98 K N 0.308 120.745 120.400 0.062 0.000 2.267 98 K HA 0.161 4.510 4.320 0.049 0.000 0.282 98 K C 0.534 177.168 176.600 0.058 0.000 1.078 98 K CA -0.396 55.921 56.287 0.051 0.000 0.903 98 K CB -0.953 31.568 32.500 0.034 0.000 1.111 98 K HN 0.144 8.428 8.250 0.057 0.000 0.475 99 G N 5.195 114.034 108.800 0.065 0.000 2.422 99 G HA2 -0.326 3.662 3.960 0.048 0.000 0.290 99 G HA3 -0.326 3.645 3.960 0.020 0.000 0.290 99 G C -0.730 174.210 174.900 0.067 0.000 1.059 99 G CA -0.238 44.892 45.100 0.050 0.000 1.242 99 G HN 0.320 8.650 8.290 0.067 0.000 0.520 100 F N 0.213 120.143 119.950 -0.033 0.000 2.506 100 F HA -0.036 4.454 4.527 -0.062 0.000 0.371 100 F C -0.688 175.063 175.800 -0.081 0.000 1.078 100 F CA -0.828 57.141 58.000 -0.052 0.000 1.195 100 F CB 0.595 39.579 39.000 -0.027 0.000 1.099 100 F HN -0.087 8.356 8.300 0.238 0.000 0.548 101 K N 9.272 129.150 120.400 -0.869 0.000 2.253 101 K HA 0.375 4.384 4.320 -0.518 0.000 0.277 101 K C -2.368 173.486 176.600 -1.243 0.000 1.053 101 K CA -3.168 52.646 56.287 -0.788 0.000 0.892 101 K CB 0.216 32.419 32.500 -0.495 0.000 1.102 101 K HN 0.140 7.938 8.250 -0.754 0.000 0.469 102 P HA -0.067 4.167 4.420 -0.495 -0.110 0.266 102 P C -0.829 176.247 177.300 -0.374 0.000 1.195 102 P CA -0.334 62.471 63.100 -0.492 0.000 0.768 102 P CB 0.465 32.085 31.700 -0.133 0.000 0.838 103 F N 3.296 123.177 119.950 -0.114 0.000 2.543 103 F HA -0.070 4.582 4.527 -0.081 -0.174 0.375 103 F C 0.942 176.720 175.800 -0.037 0.000 1.075 103 F CA 1.081 59.048 58.000 -0.054 0.000 1.225 103 F CB 0.439 39.446 39.000 0.012 0.000 1.099 103 F HN 0.389 9.263 8.300 0.256 -0.420 0.561 104 T N 0.677 115.291 114.554 0.101 0.000 2.925 104 T HA 0.261 4.645 4.350 0.057 0.000 0.285 104 T C 0.122 174.864 174.700 0.069 0.000 1.021 104 T CA -2.137 59.997 62.100 0.057 0.000 1.042 104 T CB 2.418 71.288 68.868 0.003 0.000 1.037 104 T HN 0.662 9.362 8.240 0.069 -0.418 0.481 105 A N 3.058 125.905 122.820 0.045 0.000 2.076 105 A HA -0.300 4.043 4.320 0.038 0.000 0.220 105 A C 1.718 179.320 177.584 0.031 0.000 1.160 105 A CA 2.848 54.906 52.037 0.034 0.000 0.653 105 A CB -0.878 18.133 19.000 0.018 0.000 0.801 105 A HN 0.657 8.828 8.150 0.035 0.000 0.455 106 E N -2.377 117.839 120.200 0.027 0.000 2.077 106 E HA -0.318 4.044 4.350 0.019 0.000 0.193 106 E C 2.689 179.309 176.600 0.033 0.000 0.989 106 E CA 3.261 59.674 56.400 0.022 0.000 0.800 106 E CB -0.827 28.880 29.700 0.011 0.000 0.746 106 E HN 0.632 8.966 8.360 0.023 0.041 0.452 107 E N -1.420 118.809 120.200 0.047 0.000 2.204 107 E HA -0.262 4.119 4.350 0.053 0.000 0.194 107 E C 2.473 179.119 176.600 0.076 0.000 0.989 107 E CA 2.560 59.001 56.400 0.067 0.000 0.824 107 E CB -0.168 29.590 29.700 0.096 0.000 0.756 107 E HN -0.572 7.724 8.360 0.047 0.092 0.477 108 V N -0.296 119.657 119.914 0.065 0.000 2.407 108 V HA -0.415 3.731 4.120 0.043 0.000 0.245 108 V C 1.565 177.676 176.094 0.028 0.000 1.041 108 V CA 3.960 66.284 62.300 0.040 0.000 1.040 108 V CB -0.269 31.566 31.823 0.019 0.000 0.671 108 V HN -0.709 7.391 8.190 0.065 0.129 0.455 109 K N 0.332 120.749 120.400 0.029 0.000 2.057 109 K HA -0.268 4.064 4.320 0.019 0.000 0.207 109 K C 1.928 178.551 176.600 0.039 0.000 1.049 109 K CA 2.932 59.235 56.287 0.026 0.000 0.931 109 K CB -0.231 32.282 32.500 0.022 0.000 0.714 109 K HN 0.152 8.420 8.250 0.031 0.000 0.440 110 K N -1.483 118.944 120.400 0.044 0.000 2.147 110 K HA -0.265 4.081 4.320 0.044 0.000 0.205 110 K C 2.317 178.960 176.600 0.071 0.000 1.049 110 K CA 2.973 59.290 56.287 0.051 0.000 0.936 110 K CB -0.480 32.048 32.500 0.046 0.000 0.722 110 K HN -0.367 7.908 8.250 0.041 0.000 0.446 111 L N -2.530 118.744 121.223 0.085 0.000 2.249 111 L HA -0.085 4.338 4.340 0.138 0.000 0.207 111 L C 1.767 178.742 176.870 0.175 0.000 1.090 111 L CA 1.511 56.431 54.840 0.134 0.000 0.802 111 L CB -0.251 41.889 42.059 0.135 0.000 0.947 111 L HN -0.929 7.224 8.230 0.071 0.119 0.453 112 R N -0.028 120.526 120.500 0.090 0.000 2.115 112 R HA -0.324 4.033 4.340 0.030 0.000 0.230 112 R C 1.607 177.981 176.300 0.124 0.000 1.111 112 R CA 2.967 59.106 56.100 0.065 0.000 0.976 112 R CB 0.046 30.346 30.300 -0.001 0.000 0.870 112 R HN 0.013 8.229 8.270 0.058 0.089 0.445 113 A N -2.344 120.534 122.820 0.097 0.000 2.014 113 A HA -0.102 4.262 4.320 0.073 0.000 0.218 113 A C -0.096 177.545 177.584 0.095 0.000 1.163 113 A CA 1.689 53.775 52.037 0.081 0.000 0.652 113 A CB 0.102 19.135 19.000 0.056 0.000 0.808 113 A HN -0.515 7.663 8.150 0.082 0.021 0.449 114 K N -0.774 119.697 120.400 0.118 0.000 2.183 114 K HA -0.020 4.331 4.320 0.051 0.000 0.272 114 K C -0.954 175.695 176.600 0.081 0.000 1.113 114 K CA -1.004 55.333 56.287 0.084 0.000 0.949 114 K CB -0.383 32.159 32.500 0.070 0.000 1.365 114 K HN -0.808 7.388 8.250 0.136 0.135 0.420 115 K N 8.338 128.763 120.400 0.043 0.000 2.382 115 K HA -0.143 4.229 4.320 0.086 0.000 0.286 115 K C -1.265 175.171 176.600 -0.273 0.000 1.062 115 K CA 0.362 56.629 56.287 -0.035 0.000 1.000 115 K CB -0.850 31.663 32.500 0.022 0.000 0.954 115 K HN 0.168 8.444 8.250 0.045 0.000 0.470 116 L N 5.121 125.886 121.223 -0.764 0.000 2.171 116 L HA 0.416 4.548 4.340 -0.345 0.000 0.253 116 L C -0.715 175.766 176.870 -0.648 0.000 1.054 116 L CA -1.938 52.511 54.840 -0.652 0.000 0.927 116 L CB 4.105 45.803 42.059 -0.602 0.000 1.513 116 L HN -0.002 7.338 8.230 -1.484 0.000 0.471 117 T N -4.032 110.317 114.554 -0.342 0.000 2.900 117 T HA 0.508 4.780 4.350 -0.129 0.000 0.295 117 T C -1.792 172.873 174.700 -0.058 0.000 1.044 117 T CA -3.088 58.919 62.100 -0.153 0.000 0.995 117 T CB 1.603 70.425 68.868 -0.076 0.000 1.072 117 T HN 0.166 8.421 8.240 -0.265 -0.173 0.473 118 P HA -0.068 4.593 4.420 0.098 -0.183 0.219 118 P C 0.943 178.274 177.300 0.051 0.000 1.146 118 P CA 2.325 65.464 63.100 0.066 0.000 0.808 118 P CB 0.199 31.938 31.700 0.065 0.000 0.779 119 Q N -3.622 116.193 119.800 0.025 0.000 2.230 119 Q HA -0.219 4.140 4.340 0.033 0.000 0.202 119 Q C 1.632 177.643 176.000 0.019 0.000 0.963 119 Q CA 2.310 58.126 55.803 0.022 0.000 0.866 119 Q CB -0.819 27.924 28.738 0.010 0.000 0.931 119 Q HN 0.436 8.680 8.270 0.012 0.034 0.452 120 Q N -1.069 118.732 119.800 0.003 0.000 2.212 120 Q HA -0.218 4.123 4.340 0.001 0.000 0.199 120 Q C 2.325 178.341 176.000 0.026 0.000 0.950 120 Q CA 2.648 58.450 55.803 -0.001 0.000 0.863 120 Q CB 0.437 29.154 28.738 -0.034 0.000 0.944 120 Q HN -0.508 7.616 8.270 -0.012 0.138 0.465 121 V N 0.426 120.372 119.914 0.054 0.000 2.594 121 V HA -0.481 3.709 4.120 0.118 0.000 0.253 121 V C 1.393 177.566 176.094 0.131 0.000 1.069 121 V CA 3.672 66.046 62.300 0.124 0.000 1.082 121 V CB -0.504 31.429 31.823 0.184 0.000 0.680 121 V HN -0.329 7.797 8.190 0.039 0.088 0.469 122 L N -0.190 121.090 121.223 0.094 0.000 2.042 122 L HA -0.339 4.060 4.340 0.098 0.000 0.210 122 L C 0.728 177.619 176.870 0.034 0.000 1.076 122 L CA 3.251 58.135 54.840 0.073 0.000 0.749 122 L CB -0.664 41.429 42.059 0.057 0.000 0.893 122 L HN -0.566 7.577 8.230 0.078 0.133 0.432 123 A N -1.975 120.861 122.820 0.026 0.000 1.898 123 A HA -0.303 4.020 4.320 0.004 0.000 0.216 123 A C 2.156 179.739 177.584 -0.002 0.000 1.181 123 A CA 3.199 55.242 52.037 0.009 0.000 0.620 123 A CB -0.962 18.044 19.000 0.009 0.000 0.819 123 A HN -0.476 7.589 8.150 0.032 0.104 0.442 124 E N -1.912 118.295 120.200 0.013 0.000 2.085 124 E HA -0.384 3.967 4.350 0.002 0.000 0.194 124 E C 2.618 179.174 176.600 -0.074 0.000 0.994 124 E CA 2.764 59.167 56.400 0.004 0.000 0.801 124 E CB -0.457 29.282 29.700 0.065 0.000 0.743 124 E HN -0.680 7.631 8.360 0.033 0.070 0.453 125 R N -0.576 119.845 120.500 -0.132 0.000 2.066 125 R HA -0.303 3.683 4.340 -0.589 0.000 0.232 125 R C 2.215 178.405 176.300 -0.182 0.000 1.131 125 R CA 3.082 58.979 56.100 -0.339 0.000 0.955 125 R CB 0.079 30.182 30.300 -0.330 0.000 0.851 125 R HN 0.098 8.335 8.270 -0.041 0.008 0.432 126 K N -2.102 118.247 120.400 -0.085 0.000 2.211 126 K HA -0.119 4.444 4.320 -0.046 -0.270 0.203 126 K C 3.174 179.749 176.600 -0.042 0.000 1.050 126 K CA 2.705 58.964 56.287 -0.047 0.000 0.945 126 K CB -0.232 32.257 32.500 -0.018 0.000 0.732 126 K HN -0.351 7.863 8.250 -0.060 0.000 0.451 127 K N -0.163 120.211 120.400 -0.043 0.000 2.211 127 K HA -0.224 4.084 4.320 -0.019 0.000 0.203 127 K C 1.130 177.709 176.600 -0.034 0.000 1.050 127 K CA 2.505 58.775 56.287 -0.029 0.000 0.945 127 K CB -0.237 32.251 32.500 -0.019 0.000 0.732 127 K HN -0.040 8.059 8.250 -0.048 0.122 0.451 128 L N -4.113 117.074 121.223 -0.060 0.000 2.552 128 L HA -0.074 4.245 4.340 -0.034 0.000 0.227 128 L C 0.100 176.947 176.870 -0.040 0.000 1.146 128 L CA 0.312 55.119 54.840 -0.056 0.000 0.858 128 L CB 0.230 42.230 42.059 -0.099 0.000 0.969 128 L HN -0.621 7.422 8.230 -0.088 0.134 0.451 129 G N -4.245 104.533 108.800 -0.036 0.000 2.176 129 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.232 129 G HA3 -0.338 3.615 3.960 -0.011 0.000 0.232 129 G C -0.483 174.409 174.900 -0.014 0.000 0.986 129 G CA -0.322 44.767 45.100 -0.018 0.000 0.643 129 G HN -0.509 7.538 8.290 -0.042 0.217 0.522 130 L N 1.987 123.189 121.223 -0.034 0.000 2.325 130 L HA -0.016 4.334 4.340 0.017 0.000 0.284 130 L C -0.016 176.853 176.870 -0.002 0.000 1.089 130 L CA -0.456 54.375 54.840 -0.015 0.000 0.836 130 L CB -0.683 41.342 42.059 -0.058 0.000 1.184 130 L HN -0.684 7.443 8.230 -0.064 0.065 0.444 131 K N 0.000 120.413 120.400 0.022 0.000 2.780 131 K HA 0.000 4.328 4.320 0.014 0.000 0.191 131 K CA 0.000 56.302 56.287 0.025 0.000 0.838 131 K CB 0.000 32.514 32.500 0.023 0.000 1.064 131 K HN 0.000 8.268 8.250 0.030 0.000 0.543