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 2l5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLATEGNGK VIHLTKAEFL AKVYNFEKNP EEWKYEGDKP AIVDFYADWC DATA SEQUENCE GPCKMVAPIL DELAKEYDGQ IVIYKVDTEK EQELAGAFGI RSIPSILFIP DATA SEQUENCE MEGKPEMAQG AMPKASFKKA IDEFLLKKEG HHHHHH 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.377 118.076 115.700 -0.001 0.000 2.921 2 S HA 0.342 4.812 4.470 0.001 0.000 0.244 2 S C 0.541 175.140 174.600 -0.001 0.000 1.291 2 S CA -0.048 58.152 58.200 -0.000 0.000 1.010 2 S CB -0.897 62.303 63.200 -0.000 0.000 1.255 2 S HN 0.198 8.507 8.310 -0.002 0.000 0.492 3 L N -0.272 120.950 121.223 -0.001 0.000 2.357 3 L HA 0.295 4.634 4.340 -0.002 0.000 0.211 3 L C -0.021 176.848 176.870 -0.001 0.000 1.075 3 L CA 0.405 55.244 54.840 -0.001 0.000 0.830 3 L CB 0.588 42.646 42.059 -0.002 0.000 0.996 3 L HN -0.484 7.746 8.230 -0.000 0.000 0.467 4 A N 0.767 123.586 122.820 -0.000 0.000 2.872 4 A HA 0.266 4.586 4.320 -0.001 0.000 0.305 4 A C -0.096 177.488 177.584 0.002 0.000 1.171 4 A CA 0.323 52.360 52.037 -0.000 0.000 0.782 4 A CB 0.267 19.266 19.000 -0.001 0.000 1.329 4 A HN -0.079 8.071 8.150 0.000 0.000 0.432 5 T N -0.042 114.514 114.554 0.003 0.000 3.176 5 T HA -0.058 4.296 4.350 0.006 0.000 0.263 5 T C 0.542 175.247 174.700 0.008 0.000 1.021 5 T CA -0.454 61.650 62.100 0.006 0.000 0.905 5 T CB 0.486 69.359 68.868 0.008 0.000 1.057 5 T HN -0.329 7.913 8.240 0.003 0.000 0.558 6 E N 0.275 120.477 120.200 0.004 0.000 3.259 6 E HA -0.461 3.888 4.350 -0.003 0.000 0.332 6 E C 1.529 178.131 176.600 0.004 0.000 1.477 6 E CA 1.486 57.888 56.400 0.002 0.000 1.742 6 E CB -0.578 29.124 29.700 0.003 0.000 1.842 6 E HN -0.420 7.859 8.360 0.002 0.082 0.499 7 G N -1.704 107.099 108.800 0.006 0.000 3.444 7 G HA2 -0.464 3.511 3.960 0.025 0.000 0.222 7 G HA3 -0.464 3.513 3.960 0.028 0.000 0.222 7 G C -1.006 173.880 174.900 -0.024 0.000 1.358 7 G CA 0.555 45.662 45.100 0.012 0.000 0.880 7 G HN 0.143 8.435 8.290 0.004 0.000 0.555 8 N N 4.545 123.233 118.700 -0.020 0.000 2.497 8 N HA -0.276 4.431 4.740 -0.055 0.000 0.268 8 N C 0.629 176.116 175.510 -0.038 0.000 1.171 8 N CA 1.202 54.231 53.050 -0.034 0.000 0.948 8 N CB 0.378 38.855 38.487 -0.017 0.000 1.069 8 N HN -0.293 8.006 8.380 -0.007 0.077 0.460 9 G N 3.883 112.654 108.800 -0.049 0.000 2.198 9 G HA2 -0.490 3.583 3.960 -0.026 0.000 0.260 9 G HA3 -0.490 3.600 3.960 -0.021 -0.143 0.260 9 G C -1.432 173.439 174.900 -0.049 0.000 1.025 9 G CA 0.941 46.020 45.100 -0.036 0.000 0.769 9 G HN 0.193 8.446 8.290 -0.062 0.000 0.507 10 K N -2.655 117.698 120.400 -0.079 0.000 2.439 10 K HA 0.451 4.732 4.320 -0.064 0.000 0.260 10 K C -2.718 173.811 176.600 -0.118 0.000 1.032 10 K CA -2.173 54.069 56.287 -0.075 0.000 0.882 10 K CB 3.808 36.282 32.500 -0.043 0.000 1.420 10 K HN -0.778 7.388 8.250 -0.105 0.020 0.455 11 V N 1.671 121.530 119.914 -0.091 0.000 2.349 11 V HA 0.655 4.907 4.120 -0.143 -0.217 0.284 11 V C -1.282 174.813 176.094 0.002 0.000 1.014 11 V CA -1.960 60.283 62.300 -0.094 0.000 0.826 11 V CB 1.603 33.343 31.823 -0.138 0.000 1.009 11 V HN 0.320 8.470 8.190 -0.067 0.000 0.431 12 I N 8.769 129.403 120.570 0.106 0.000 2.377 12 I HA 0.271 4.537 4.170 0.159 0.000 0.293 12 I C -1.421 174.845 176.117 0.248 0.000 0.987 12 I CA -2.721 58.697 61.300 0.197 0.000 1.185 12 I CB 1.465 39.604 38.000 0.231 0.000 1.341 12 I HN 0.107 8.379 8.210 0.103 0.000 0.455 13 H N 5.805 124.934 119.070 0.099 0.000 2.620 13 H HA 0.830 5.686 4.556 0.144 -0.214 0.313 13 H C -0.845 174.554 175.328 0.120 0.000 1.075 13 H CA -1.414 54.716 56.048 0.137 0.000 1.397 13 H CB 0.656 30.549 29.762 0.217 0.000 1.446 13 H HN 0.274 8.786 8.280 0.386 0.000 0.493 14 L N 0.264 121.504 121.223 0.029 0.000 2.205 14 L HA 0.678 4.920 4.340 -0.163 0.000 0.254 14 L C -1.120 175.782 176.870 0.053 0.000 1.044 14 L CA -2.501 52.307 54.840 -0.054 0.000 0.864 14 L CB 2.414 44.408 42.059 -0.109 0.000 1.445 14 L HN 0.610 8.934 8.230 0.156 0.000 0.443 15 T N -7.282 107.305 114.554 0.054 0.000 2.923 15 T HA 0.423 5.078 4.350 0.111 -0.238 0.281 15 T C 1.389 176.208 174.700 0.197 0.000 0.995 15 T CA -2.828 59.335 62.100 0.106 0.000 0.985 15 T CB 2.661 71.569 68.868 0.066 0.000 1.114 15 T HN -0.248 7.997 8.240 0.009 0.000 0.548 16 K N -0.181 120.339 120.400 0.200 0.000 2.209 16 K HA -0.302 4.243 4.320 0.375 0.000 0.204 16 K C 1.728 178.532 176.600 0.340 0.000 1.048 16 K CA 3.085 59.567 56.287 0.325 0.000 0.940 16 K CB -0.859 31.815 32.500 0.290 0.000 0.729 16 K HN -0.067 8.615 8.250 0.144 -0.346 0.451 17 A N -0.580 122.348 122.820 0.180 0.000 1.898 17 A HA -0.157 4.181 4.320 0.029 0.000 0.216 17 A C 2.255 179.865 177.584 0.044 0.000 1.181 17 A CA 2.904 54.985 52.037 0.072 0.000 0.620 17 A CB -1.111 17.910 19.000 0.035 0.000 0.819 17 A HN 0.216 8.434 8.150 0.153 0.024 0.442 18 E N -1.302 118.934 120.200 0.060 0.000 2.152 18 E HA -0.236 4.083 4.350 -0.052 0.000 0.192 18 E C 2.362 178.955 176.600 -0.013 0.000 0.983 18 E CA 2.335 58.724 56.400 -0.018 0.000 0.818 18 E CB -0.120 29.540 29.700 -0.066 0.000 0.758 18 E HN -0.723 7.592 8.360 0.087 0.097 0.467 19 F N 1.297 121.238 119.950 -0.015 0.000 2.069 19 F HA -0.384 4.158 4.527 0.025 0.000 0.298 19 F C 2.028 177.855 175.800 0.045 0.000 1.113 19 F CA 4.090 62.138 58.000 0.079 0.000 1.214 19 F CB 0.194 39.364 39.000 0.283 0.000 0.978 19 F HN -0.048 8.368 8.300 0.339 0.087 0.474 20 L N -1.737 119.610 121.223 0.207 0.000 1.978 20 L HA -0.427 4.060 4.340 -0.214 -0.275 0.218 20 L C 2.879 179.673 176.870 -0.127 0.000 1.075 20 L CA 2.895 57.661 54.840 -0.123 0.000 0.767 20 L CB -0.261 41.610 42.059 -0.314 0.000 0.890 20 L HN 0.202 8.484 8.230 0.278 0.114 0.434 21 A N -2.994 119.762 122.820 -0.106 0.000 1.873 21 A HA -0.262 3.981 4.320 -0.129 0.000 0.215 21 A C 0.880 178.390 177.584 -0.123 0.000 1.186 21 A CA 2.617 54.585 52.037 -0.116 0.000 0.616 21 A CB -0.104 18.839 19.000 -0.095 0.000 0.823 21 A HN -0.542 7.562 8.150 -0.076 0.000 0.442 22 K N -5.067 115.254 120.400 -0.132 0.000 2.358 22 K HA 0.088 4.320 4.320 -0.147 0.000 0.197 22 K C -0.457 176.039 176.600 -0.173 0.000 1.025 22 K CA 0.413 56.610 56.287 -0.150 0.000 1.104 22 K CB 0.766 33.184 32.500 -0.137 0.000 0.855 22 K HN -0.601 7.571 8.250 -0.129 0.000 0.531 23 V N -3.784 116.050 119.914 -0.133 0.000 3.102 23 V HA 0.070 4.215 4.120 0.041 0.000 0.225 23 V C -1.527 174.582 176.094 0.024 0.000 1.301 23 V CA 0.711 62.998 62.300 -0.023 0.000 1.308 23 V CB 2.961 34.650 31.823 -0.223 0.000 1.129 23 V HN -0.198 7.873 8.190 -0.110 0.053 0.502 24 Y N -0.082 120.149 120.300 -0.115 0.000 2.314 24 Y HA 0.412 4.996 4.550 -0.347 -0.243 0.317 24 Y C -2.899 172.980 175.900 -0.034 0.000 1.234 24 Y CA -1.286 56.711 58.100 -0.172 0.000 1.111 24 Y CB 2.103 40.428 38.460 -0.226 0.000 1.283 24 Y HN 0.074 8.395 8.280 0.069 0.000 0.418 25 N N 8.461 126.854 118.700 -0.511 0.000 2.602 25 N HA 0.261 4.602 4.740 -0.665 0.000 0.238 25 N C -0.710 174.310 175.510 -0.818 0.000 1.084 25 N CA -1.380 51.302 53.050 -0.614 0.000 0.952 25 N CB 0.977 39.268 38.487 -0.327 0.000 1.244 25 N HN 0.428 8.649 8.380 -0.264 0.000 0.512 26 F N 2.430 121.868 119.950 -0.854 0.000 2.795 26 F HA 0.360 4.713 4.527 -0.570 -0.168 0.303 26 F C 0.169 175.827 175.800 -0.237 0.000 1.186 26 F CA -0.741 56.911 58.000 -0.581 0.000 1.415 26 F CB -0.728 38.032 39.000 -0.400 0.000 1.106 26 F HN -0.067 7.382 8.300 -1.419 0.000 0.558 27 E N 1.608 121.618 120.200 -0.316 0.000 2.079 27 E HA -0.059 4.268 4.350 -0.038 0.000 0.191 27 E C 0.976 177.523 176.600 -0.087 0.000 0.961 27 E CA 1.811 58.117 56.400 -0.156 0.000 0.823 27 E CB -0.389 29.174 29.700 -0.228 0.000 0.789 27 E HN 0.190 8.123 8.360 -0.523 0.114 0.459 28 K N -3.356 116.972 120.400 -0.120 0.000 2.305 28 K HA -0.058 4.240 4.320 -0.037 0.000 0.199 28 K C 0.331 176.925 176.600 -0.010 0.000 1.047 28 K CA 1.183 57.435 56.287 -0.058 0.000 0.976 28 K CB 0.650 33.109 32.500 -0.069 0.000 0.765 28 K HN -0.231 7.902 8.250 -0.194 0.000 0.474 29 N N -1.085 117.607 118.700 -0.013 0.000 2.886 29 N HA 0.601 5.547 4.740 0.119 -0.135 0.285 29 N C -1.599 174.017 175.510 0.177 0.000 1.706 29 N CA -2.107 51.010 53.050 0.111 0.000 0.904 29 N CB 0.558 39.175 38.487 0.217 0.000 1.224 29 N HN -0.324 7.963 8.380 -0.103 0.031 0.488 30 P HA -0.102 4.528 4.420 0.161 -0.114 0.216 30 P C 0.007 177.417 177.300 0.183 0.000 1.150 30 P CA 2.300 65.488 63.100 0.147 0.000 0.837 30 P CB 0.122 31.876 31.700 0.091 0.000 0.786 31 E N -4.117 116.193 120.200 0.184 0.000 2.256 31 E HA -0.109 4.331 4.350 0.151 0.000 0.198 31 E C -0.530 176.216 176.600 0.244 0.000 0.908 31 E CA 0.151 56.656 56.400 0.174 0.000 0.915 31 E CB -0.570 29.203 29.700 0.122 0.000 0.890 31 E HN 0.349 8.786 8.360 0.168 0.023 0.484 32 E N -0.165 120.203 120.200 0.281 0.000 2.330 32 E HA 0.105 4.632 4.350 0.295 0.000 0.256 32 E C -1.934 174.977 176.600 0.518 0.000 1.146 32 E CA -1.403 55.194 56.400 0.328 0.000 0.945 32 E CB 1.598 31.448 29.700 0.250 0.000 1.182 32 E HN -0.309 8.200 8.360 0.248 0.000 0.480 33 W N 0.616 122.066 121.300 0.251 0.000 2.463 33 W HA 0.157 5.016 4.660 0.333 0.000 0.316 33 W C -1.659 175.035 176.519 0.291 0.000 1.004 33 W CA -1.150 56.330 57.345 0.226 0.000 1.309 33 W CB 1.557 31.038 29.460 0.035 0.000 1.288 33 W HN 0.243 8.700 8.180 0.461 0.000 0.423 34 K N 9.515 129.929 120.400 0.024 0.000 2.367 34 K HA 0.212 4.565 4.320 0.055 0.000 0.263 34 K C -1.844 174.610 176.600 -0.243 0.000 1.000 34 K CA -2.289 53.974 56.287 -0.040 0.000 0.891 34 K CB 1.395 33.922 32.500 0.044 0.000 1.117 34 K HN 0.171 8.582 8.250 0.269 0.000 0.443 35 Y N 7.903 127.995 120.300 -0.347 0.000 2.393 35 Y HA 0.309 4.858 4.550 -0.485 -0.289 0.338 35 Y C 0.235 176.079 175.900 -0.094 0.000 1.029 35 Y CA -0.325 57.626 58.100 -0.249 0.000 1.239 35 Y CB 0.780 39.301 38.460 0.101 0.000 1.170 35 Y HN 0.565 8.897 8.280 0.085 0.000 0.515 36 E N 5.922 125.860 120.200 -0.437 0.000 2.476 36 E HA 0.062 4.243 4.350 -0.281 0.000 0.196 36 E C -0.729 175.522 176.600 -0.581 0.000 1.029 36 E CA -0.455 55.709 56.400 -0.394 0.000 0.896 36 E CB 1.134 30.693 29.700 -0.236 0.000 1.012 36 E HN 0.330 8.352 8.360 -0.331 0.140 0.475 37 G N -0.366 107.655 108.800 -1.299 0.000 2.448 37 G HA2 0.069 3.801 3.960 -0.451 0.000 0.285 37 G HA3 0.069 3.321 3.960 -1.181 0.000 0.285 37 G C -1.089 173.512 174.900 -0.499 0.000 1.176 37 G CA -0.953 43.584 45.100 -0.938 0.000 0.852 37 G HN -0.409 6.388 8.290 -2.357 0.078 0.530 38 D N 0.118 120.414 120.400 -0.172 0.000 2.277 38 D HA 0.016 4.616 4.640 -0.067 0.000 0.209 38 D C 0.012 176.334 176.300 0.036 0.000 0.970 38 D CA 1.228 55.195 54.000 -0.056 0.000 0.874 38 D CB 0.375 41.152 40.800 -0.038 0.000 0.982 38 D HN 0.233 8.527 8.370 -0.127 0.000 0.504 39 K N -0.259 120.189 120.400 0.080 0.000 2.281 39 K HA 0.510 4.887 4.320 0.096 0.000 0.242 39 K C -2.544 174.187 176.600 0.219 0.000 0.971 39 K CA -2.823 53.532 56.287 0.114 0.000 0.834 39 K CB 1.046 33.582 32.500 0.061 0.000 1.181 39 K HN -0.469 7.819 8.250 0.063 0.000 0.435 40 P HA 0.034 4.668 4.420 0.141 -0.130 0.264 40 P C -1.577 175.780 177.300 0.095 0.000 1.193 40 P CA 0.220 63.393 63.100 0.120 0.000 0.763 40 P CB 0.222 31.946 31.700 0.040 0.000 0.810 41 A N 3.177 126.045 122.820 0.080 0.000 2.356 41 A HA 1.149 5.733 4.320 -0.016 -0.274 0.323 41 A C -1.604 175.977 177.584 -0.005 0.000 1.119 41 A CA -2.677 49.391 52.037 0.051 0.000 0.790 41 A CB 4.338 23.467 19.000 0.214 0.000 1.273 41 A HN 0.034 8.188 8.150 0.006 0.000 0.452 42 I N 0.139 120.674 120.570 -0.060 0.000 2.439 42 I HA 0.615 4.859 4.170 -0.200 -0.194 0.283 42 I C -1.110 174.937 176.117 -0.118 0.000 1.023 42 I CA -1.130 60.084 61.300 -0.143 0.000 1.100 42 I CB 2.248 40.166 38.000 -0.137 0.000 1.238 42 I HN -0.075 8.069 8.210 -0.110 0.000 0.445 43 V N 8.697 128.552 119.914 -0.100 0.000 2.333 43 V HA 0.197 4.479 4.120 0.014 -0.154 0.274 43 V C -1.502 174.551 176.094 -0.069 0.000 1.028 43 V CA -1.753 60.522 62.300 -0.042 0.000 0.851 43 V CB 0.042 31.869 31.823 0.006 0.000 1.000 43 V HN 1.053 9.049 8.190 -0.143 0.109 0.456 44 D N 8.455 128.820 120.400 -0.059 0.000 2.347 44 D HA 0.207 5.029 4.640 0.108 -0.117 0.235 44 D C -1.136 175.207 176.300 0.072 0.000 1.149 44 D CA -1.192 52.825 54.000 0.028 0.000 0.850 44 D CB 1.292 42.066 40.800 -0.042 0.000 1.061 44 D HN 0.568 8.785 8.370 -0.050 0.123 0.487 45 F N 5.708 125.749 119.950 0.152 0.000 2.438 45 F HA 0.246 5.062 4.527 0.249 -0.139 0.360 45 F C -0.569 175.353 175.800 0.202 0.000 1.118 45 F CA -0.172 57.938 58.000 0.184 0.000 1.164 45 F CB -0.166 38.892 39.000 0.097 0.000 1.131 45 F HN 0.749 9.289 8.300 0.567 0.100 0.527 46 Y N 0.492 120.847 120.300 0.092 0.000 2.576 46 Y HA 0.543 5.073 4.550 -0.034 0.000 0.346 46 Y C -2.849 173.002 175.900 -0.082 0.000 1.018 46 Y CA -4.073 54.016 58.100 -0.018 0.000 1.050 46 Y CB 3.092 41.525 38.460 -0.044 0.000 1.280 46 Y HN 0.159 8.736 8.280 0.495 0.000 0.474 47 A N -0.659 121.924 122.820 -0.396 0.000 2.343 47 A HA 0.310 4.602 4.320 -0.606 -0.336 0.308 47 A C -0.447 176.779 177.584 -0.597 0.000 1.092 47 A CA -2.202 49.442 52.037 -0.654 0.000 0.751 47 A CB 2.343 20.764 19.000 -0.964 0.000 1.203 47 A HN -0.192 7.807 8.150 -0.251 0.000 0.452 48 D N 5.560 125.731 120.400 -0.383 0.000 2.218 48 D HA -0.225 4.402 4.640 -0.021 0.000 0.204 48 D C 0.392 176.661 176.300 -0.050 0.000 0.976 48 D CA 3.301 57.234 54.000 -0.111 0.000 0.853 48 D CB 0.608 41.403 40.800 -0.008 0.000 0.939 48 D HN 0.330 8.774 8.370 -0.353 -0.285 0.481 49 W N -5.905 115.391 121.300 -0.007 0.000 3.077 49 W HA -0.053 4.612 4.660 0.009 0.000 0.245 49 W C -0.618 175.913 176.519 0.019 0.000 1.316 49 W CA -2.048 55.300 57.345 0.005 0.000 1.537 49 W CB -0.877 28.580 29.460 -0.004 0.000 1.131 49 W HN -0.622 7.375 8.180 -0.259 0.027 0.695 50 C N 2.170 121.235 119.300 -0.393 0.000 2.295 50 C HA 0.104 4.489 4.460 -0.124 0.000 0.331 50 C C 1.005 175.928 174.990 -0.113 0.000 1.280 50 C CA -0.710 58.117 59.018 -0.318 0.000 1.746 50 C CB 2.210 29.581 27.740 -0.614 0.000 2.328 50 C HN -0.281 7.410 8.230 -0.562 0.202 0.521 51 G N 5.685 114.469 108.800 -0.026 0.000 2.545 51 G HA2 -0.271 3.696 3.960 0.013 0.000 0.217 51 G HA3 -0.271 3.699 3.960 0.017 0.000 0.217 51 G C -1.223 173.674 174.900 -0.005 0.000 1.218 51 G CA 2.750 47.851 45.100 0.002 0.000 0.787 51 G HN 0.758 9.049 8.290 0.002 0.000 0.571 52 P HA -0.222 4.210 4.420 0.020 0.000 0.216 52 P C 0.976 178.284 177.300 0.014 0.000 1.157 52 P CA 2.593 65.697 63.100 0.007 0.000 0.880 52 P CB -0.276 31.425 31.700 0.002 0.000 0.791 53 C N -6.198 113.096 119.300 -0.010 0.000 2.410 53 C HA -0.289 4.215 4.460 0.073 0.000 0.281 53 C C 1.802 176.830 174.990 0.063 0.000 1.318 53 C CA 3.675 62.717 59.018 0.040 0.000 1.776 53 C CB -0.584 27.145 27.740 -0.018 0.000 1.942 53 C HN -0.176 8.020 8.230 -0.057 0.000 0.508 54 K N -0.731 119.686 120.400 0.027 0.000 2.062 54 K HA -0.228 4.112 4.320 0.035 0.000 0.205 54 K C 2.631 179.221 176.600 -0.016 0.000 1.051 54 K CA 2.779 59.077 56.287 0.017 0.000 0.941 54 K CB -0.068 32.442 32.500 0.017 0.000 0.719 54 K HN -0.503 7.616 8.250 0.003 0.133 0.440 55 M N 0.005 119.603 119.600 -0.003 0.000 2.108 55 M HA -0.349 4.125 4.480 -0.010 0.000 0.261 55 M C 1.866 178.150 176.300 -0.027 0.000 1.066 55 M CA 3.912 59.209 55.300 -0.004 0.000 1.107 55 M CB 0.048 32.660 32.600 0.021 0.000 1.356 55 M HN -0.480 7.721 8.290 0.008 0.094 0.406 56 V N -0.749 119.152 119.914 -0.023 0.000 2.490 56 V HA -0.401 3.694 4.120 -0.042 0.000 0.250 56 V C 0.779 176.756 176.094 -0.195 0.000 1.061 56 V CA 2.953 65.213 62.300 -0.066 0.000 1.064 56 V CB -0.023 31.816 31.823 0.026 0.000 0.670 56 V HN -0.337 7.832 8.190 0.000 0.022 0.461 57 A N 0.198 122.903 122.820 -0.192 0.000 1.851 57 A HA -0.174 3.975 4.320 -0.284 0.000 0.216 57 A C -1.441 176.038 177.584 -0.175 0.000 1.195 57 A CA 5.200 57.099 52.037 -0.230 0.000 0.622 57 A CB -2.851 16.004 19.000 -0.241 0.000 0.831 57 A HN -0.357 7.678 8.150 -0.154 0.022 0.444 58 P HA -0.223 4.146 4.420 -0.086 0.000 0.216 58 P C 1.570 178.803 177.300 -0.111 0.000 1.150 58 P CA 2.793 65.837 63.100 -0.094 0.000 0.837 58 P CB -0.480 31.184 31.700 -0.060 0.000 0.786 59 I N -2.403 118.085 120.570 -0.136 0.000 2.179 59 I HA -0.420 3.691 4.170 -0.098 0.000 0.242 59 I C 2.108 178.061 176.117 -0.274 0.000 1.088 59 I CA 2.417 63.616 61.300 -0.168 0.000 1.357 59 I CB -1.391 36.507 38.000 -0.170 0.000 1.051 59 I HN -0.633 7.502 8.210 -0.125 0.000 0.409 60 L N -0.541 120.452 121.223 -0.384 0.000 2.083 60 L HA -0.471 3.553 4.340 -0.526 0.000 0.209 60 L C 2.245 178.980 176.870 -0.225 0.000 1.083 60 L CA 3.546 58.142 54.840 -0.407 0.000 0.752 60 L CB -0.700 41.109 42.059 -0.417 0.000 0.899 60 L HN 0.657 8.550 8.230 -0.362 0.120 0.433 61 D N -0.701 119.597 120.400 -0.170 0.000 2.117 61 D HA -0.334 4.243 4.640 -0.104 0.000 0.197 61 D C 2.375 178.629 176.300 -0.077 0.000 0.987 61 D CA 4.045 57.980 54.000 -0.109 0.000 0.829 61 D CB -0.053 40.694 40.800 -0.088 0.000 0.961 61 D HN 0.168 8.353 8.370 -0.182 0.076 0.460 62 E N 0.148 120.303 120.200 -0.075 0.000 2.023 62 E HA -0.297 4.035 4.350 -0.029 0.000 0.196 62 E C 2.803 179.400 176.600 -0.005 0.000 1.003 62 E CA 2.967 59.344 56.400 -0.038 0.000 0.809 62 E CB -0.054 29.626 29.700 -0.033 0.000 0.755 62 E HN -0.317 7.985 8.360 -0.096 0.000 0.449 63 L N -1.886 119.330 121.223 -0.011 0.000 2.141 63 L HA -0.061 4.589 4.340 0.190 -0.196 0.209 63 L C 2.674 179.616 176.870 0.121 0.000 1.094 63 L CA 2.153 57.048 54.840 0.091 0.000 0.763 63 L CB -1.246 40.824 42.059 0.018 0.000 0.908 63 L HN 0.122 8.306 8.230 -0.077 0.000 0.437 64 A N -0.414 122.409 122.820 0.004 0.000 1.877 64 A HA -0.357 3.972 4.320 0.015 0.000 0.216 64 A C 2.002 179.602 177.584 0.025 0.000 1.186 64 A CA 3.424 55.459 52.037 -0.003 0.000 0.620 64 A CB -0.837 18.120 19.000 -0.071 0.000 0.822 64 A HN 0.341 8.339 8.150 -0.057 0.118 0.443 65 K N -1.477 118.926 120.400 0.005 0.000 2.148 65 K HA -0.207 4.183 4.320 -0.011 -0.077 0.204 65 K C 2.806 179.403 176.600 -0.006 0.000 1.050 65 K CA 2.394 58.678 56.287 -0.005 0.000 0.942 65 K CB -0.298 32.191 32.500 -0.018 0.000 0.724 65 K HN -0.283 7.961 8.250 -0.010 0.000 0.446 66 E N -0.381 119.830 120.200 0.018 0.000 2.107 66 E HA -0.207 4.085 4.350 -0.098 0.000 0.191 66 E C 1.330 177.817 176.600 -0.188 0.000 0.982 66 E CA 2.547 58.910 56.400 -0.062 0.000 0.809 66 E CB 0.451 30.149 29.700 -0.003 0.000 0.756 66 E HN -0.350 7.920 8.360 0.055 0.123 0.459 67 Y N -3.746 116.541 120.300 -0.020 0.000 2.708 67 Y HA 0.112 4.654 4.550 -0.013 0.000 0.287 67 Y C -1.491 174.395 175.900 -0.023 0.000 1.145 67 Y CA -1.073 57.018 58.100 -0.016 0.000 1.249 67 Y CB -0.482 37.976 38.460 -0.004 0.000 1.152 67 Y HN -0.241 8.194 8.280 0.258 0.000 0.532 68 D N 0.059 120.491 120.400 0.053 0.000 2.478 68 D HA -0.280 4.413 4.640 0.023 -0.039 0.234 68 D C 1.417 177.727 176.300 0.017 0.000 1.154 68 D CA 2.138 56.151 54.000 0.021 0.000 0.874 68 D CB 0.845 41.642 40.800 -0.007 0.000 1.198 68 D HN -1.026 7.176 8.370 0.016 0.178 0.455 69 G N 4.058 112.865 108.800 0.011 0.000 2.454 69 G HA2 -0.459 3.503 3.960 0.003 0.000 0.225 69 G HA3 -0.459 3.504 3.960 0.006 0.000 0.225 69 G C -0.013 174.899 174.900 0.021 0.000 1.138 69 G CA 1.347 46.452 45.100 0.010 0.000 0.667 69 G HN 0.708 9.000 8.290 0.004 0.000 0.512 70 Q N 0.690 120.515 119.800 0.043 0.000 2.259 70 Q HA 0.155 4.517 4.340 0.037 0.000 0.201 70 Q C 0.293 176.321 176.000 0.047 0.000 0.938 70 Q CA 0.952 56.786 55.803 0.052 0.000 0.872 70 Q CB 1.267 30.054 28.738 0.081 0.000 0.971 70 Q HN -0.459 7.750 8.270 0.057 0.095 0.494 71 I N -6.243 114.356 120.570 0.049 0.000 2.797 71 I HA 0.471 4.772 4.170 0.020 -0.119 0.307 71 I C -2.348 173.747 176.117 -0.036 0.000 1.033 71 I CA -1.835 59.475 61.300 0.017 0.000 1.071 71 I CB 3.862 41.871 38.000 0.016 0.000 1.255 71 I HN -0.731 7.521 8.210 0.070 0.000 0.445 72 V N 0.516 120.373 119.914 -0.095 0.000 2.525 72 V HA 0.287 4.279 4.120 -0.213 0.000 0.299 72 V C -1.617 174.232 176.094 -0.409 0.000 1.034 72 V CA -1.029 61.122 62.300 -0.248 0.000 0.863 72 V CB 2.710 34.368 31.823 -0.274 0.000 0.999 72 V HN 0.352 8.505 8.190 -0.062 0.000 0.423 73 I N 5.704 126.022 120.570 -0.421 0.000 2.392 73 I HA 0.255 4.349 4.170 -0.303 -0.105 0.295 73 I C -0.676 175.151 176.117 -0.484 0.000 0.985 73 I CA -0.859 60.221 61.300 -0.368 0.000 1.221 73 I CB 1.721 39.591 38.000 -0.217 0.000 1.366 73 I HN -0.052 7.952 8.210 -0.343 0.000 0.467 74 Y N 5.990 126.244 120.300 -0.077 0.000 2.662 74 Y HA 0.603 5.332 4.550 -0.051 -0.210 0.335 74 Y C -1.059 174.790 175.900 -0.086 0.000 1.066 74 Y CA -2.078 55.981 58.100 -0.068 0.000 1.116 74 Y CB 4.585 43.002 38.460 -0.072 0.000 1.308 74 Y HN 1.151 9.246 8.280 -0.112 0.118 0.502 75 K N -3.459 117.040 120.400 0.165 0.000 2.536 75 K HA 0.675 5.143 4.320 0.021 -0.136 0.269 75 K C -2.690 174.048 176.600 0.229 0.000 0.965 75 K CA -1.049 55.289 56.287 0.084 0.000 0.860 75 K CB 4.650 37.059 32.500 -0.151 0.000 1.423 75 K HN 0.903 9.212 8.250 0.251 0.091 0.438 76 V N 1.241 121.304 119.914 0.249 0.000 2.709 76 V HA 0.498 4.927 4.120 0.284 -0.138 0.308 76 V C -2.752 173.475 176.094 0.221 0.000 1.062 76 V CA -2.728 59.705 62.300 0.222 0.000 0.901 76 V CB 4.320 36.156 31.823 0.021 0.000 1.003 76 V HN 0.825 9.048 8.190 0.219 0.098 0.425 77 D N 9.084 129.572 120.400 0.147 0.000 2.435 77 D HA 0.270 4.742 4.640 -0.496 -0.130 0.230 77 D C 0.842 177.126 176.300 -0.026 0.000 1.215 77 D CA 0.734 54.671 54.000 -0.105 0.000 0.947 77 D CB -0.670 40.130 40.800 0.001 0.000 1.048 77 D HN 0.270 8.775 8.370 0.225 0.000 0.512 78 T N 6.262 120.802 114.554 -0.023 0.000 2.803 78 T HA -0.439 3.991 4.350 0.133 0.000 0.269 78 T C 1.037 175.781 174.700 0.073 0.000 1.052 78 T CA 5.022 67.174 62.100 0.086 0.000 1.136 78 T CB 0.069 69.018 68.868 0.135 0.000 0.864 78 T HN -0.381 7.791 8.240 -0.114 0.000 0.467 79 E N -1.066 119.170 120.200 0.060 0.000 2.171 79 E HA -0.268 4.165 4.350 0.139 0.000 0.197 79 E C 1.108 177.748 176.600 0.066 0.000 0.997 79 E CA 2.732 59.194 56.400 0.103 0.000 0.810 79 E CB -0.578 29.203 29.700 0.136 0.000 0.738 79 E HN 0.460 8.803 8.360 -0.000 0.018 0.467 80 K N -4.466 115.964 120.400 0.050 0.000 2.350 80 K HA 0.100 4.445 4.320 0.041 0.000 0.196 80 K C 1.718 178.343 176.600 0.041 0.000 1.084 80 K CA 0.722 57.036 56.287 0.046 0.000 0.967 80 K CB 0.721 33.252 32.500 0.051 0.000 0.950 80 K HN -0.478 7.667 8.250 0.042 0.131 0.512 81 E N 2.803 123.032 120.200 0.047 0.000 2.320 81 E HA 0.271 4.633 4.350 0.020 0.000 0.234 81 E C -0.769 175.848 176.600 0.028 0.000 1.290 81 E CA -1.663 54.758 56.400 0.035 0.000 1.545 81 E CB -2.106 27.625 29.700 0.051 0.000 1.379 81 E HN 0.139 8.469 8.360 0.053 0.063 0.437 82 Q N -1.140 118.672 119.800 0.021 0.000 2.124 82 Q HA -0.348 4.068 4.340 0.042 -0.050 0.202 82 Q C 2.017 177.997 176.000 -0.033 0.000 0.977 82 Q CA 3.685 59.496 55.803 0.014 0.000 0.850 82 Q CB 0.145 28.891 28.738 0.013 0.000 0.901 82 Q HN -0.552 7.628 8.270 0.022 0.102 0.429 83 E N -1.317 118.838 120.200 -0.076 0.000 2.107 83 E HA -0.266 4.007 4.350 -0.128 0.000 0.191 83 E C 1.999 178.438 176.600 -0.268 0.000 0.982 83 E CA 3.065 59.372 56.400 -0.155 0.000 0.809 83 E CB -1.121 28.480 29.700 -0.165 0.000 0.756 83 E HN 0.270 8.580 8.360 -0.057 0.016 0.459 84 L N -0.575 120.491 121.223 -0.262 0.000 2.027 84 L HA -0.152 3.808 4.340 -0.632 0.000 0.206 84 L C 1.580 178.419 176.870 -0.053 0.000 1.074 84 L CA 2.502 57.144 54.840 -0.330 0.000 0.745 84 L CB -0.807 41.085 42.059 -0.279 0.000 0.898 84 L HN -0.605 7.438 8.230 -0.171 0.085 0.433 85 A N -2.276 120.613 122.820 0.116 0.000 1.930 85 A HA -0.287 4.289 4.320 0.426 0.000 0.217 85 A C 1.726 179.327 177.584 0.028 0.000 1.175 85 A CA 2.717 54.882 52.037 0.212 0.000 0.627 85 A CB -0.398 18.737 19.000 0.226 0.000 0.815 85 A HN 0.371 8.565 8.150 0.074 0.000 0.443 86 G N -3.007 105.771 108.800 -0.038 0.000 2.422 86 G HA2 -0.305 3.629 3.960 -0.044 0.000 0.218 86 G HA3 -0.305 3.661 3.960 -0.069 -0.047 0.218 86 G C 1.534 176.364 174.900 -0.117 0.000 1.140 86 G CA 1.274 46.334 45.100 -0.067 0.000 0.775 86 G HN 0.162 8.321 8.290 -0.040 0.108 0.545 87 A N 2.845 125.527 122.820 -0.230 0.000 1.933 87 A HA -0.122 4.060 4.320 -0.230 0.000 0.218 87 A C 0.872 178.260 177.584 -0.327 0.000 1.175 87 A CA 2.244 54.073 52.037 -0.346 0.000 0.628 87 A CB -0.442 18.209 19.000 -0.582 0.000 0.814 87 A HN -0.457 7.427 8.150 -0.252 0.114 0.444 88 F N -4.299 115.627 119.950 -0.041 0.000 2.797 88 F HA -0.076 4.434 4.527 -0.028 0.000 0.302 88 F C 0.751 176.485 175.800 -0.110 0.000 1.130 88 F CA -0.865 57.094 58.000 -0.068 0.000 1.387 88 F CB -0.106 38.833 39.000 -0.102 0.000 1.107 88 F HN -0.805 7.373 8.300 -0.203 0.000 0.577 89 G N -1.346 107.465 108.800 0.017 0.000 2.136 89 G HA2 -0.427 3.573 3.960 -0.029 0.000 0.242 89 G HA3 -0.427 3.526 3.960 -0.012 0.000 0.242 89 G C 0.492 175.357 174.900 -0.057 0.000 0.989 89 G CA 0.691 45.779 45.100 -0.020 0.000 0.682 89 G HN -0.414 7.646 8.290 -0.023 0.216 0.522 90 I N -1.664 118.845 120.570 -0.101 0.000 2.493 90 I HA -0.359 3.675 4.170 -0.227 0.000 0.254 90 I C 1.102 177.151 176.117 -0.114 0.000 1.160 90 I CA 0.794 61.967 61.300 -0.212 0.000 1.445 90 I CB -1.018 36.686 38.000 -0.495 0.000 1.086 90 I HN -0.022 8.110 8.210 -0.060 0.042 0.433 91 R N -5.678 114.788 120.500 -0.058 0.000 1.196 91 R HA -0.460 3.874 4.340 -0.011 0.000 0.018 91 R C 0.156 176.466 176.300 0.016 0.000 0.961 91 R CA 2.690 58.781 56.100 -0.016 0.000 1.985 91 R CB -1.766 28.528 30.300 -0.011 0.000 0.134 91 R HN -0.159 8.039 8.270 -0.055 0.039 0.731 92 S N -1.537 114.175 115.700 0.019 0.000 5.452 92 S HA 0.206 4.730 4.470 0.089 0.000 0.133 92 S C -1.922 172.707 174.600 0.049 0.000 1.088 92 S CA 0.389 58.629 58.200 0.068 0.000 1.304 92 S CB 2.950 66.225 63.200 0.125 0.000 2.087 92 S HN 0.222 8.470 8.310 -0.012 0.054 0.718 93 I N -4.746 115.835 120.570 0.019 0.000 2.947 93 I HA 0.292 4.486 4.170 0.039 0.000 0.301 93 I C -2.599 173.503 176.117 -0.025 0.000 1.453 93 I CA -2.270 59.030 61.300 0.000 0.000 0.984 93 I CB 0.896 38.858 38.000 -0.064 0.000 1.333 93 I HN -0.527 7.700 8.210 0.028 0.000 0.475 94 P HA 0.621 5.262 4.420 0.077 -0.175 0.293 94 P C -1.521 175.800 177.300 0.035 0.000 1.291 94 P CA -1.157 61.965 63.100 0.037 0.000 0.867 94 P CB 1.384 33.106 31.700 0.036 0.000 1.074 95 S N 1.235 116.996 115.700 0.101 0.000 2.548 95 S HA 0.324 4.985 4.470 -0.014 -0.199 0.276 95 S C -1.784 172.933 174.600 0.195 0.000 1.129 95 S CA -0.549 57.672 58.200 0.035 0.000 0.931 95 S CB 2.568 65.630 63.200 -0.231 0.000 1.068 95 S HN 0.057 8.500 8.310 0.222 0.000 0.480 96 I N 5.603 126.209 120.570 0.061 0.000 2.382 96 I HA 0.470 4.843 4.170 0.069 -0.161 0.285 96 I C -1.939 174.066 176.117 -0.187 0.000 1.007 96 I CA -2.468 58.808 61.300 -0.041 0.000 1.142 96 I CB 1.083 38.997 38.000 -0.143 0.000 1.289 96 I HN 0.743 8.843 8.210 -0.004 0.107 0.453 97 L N 9.067 130.220 121.223 -0.117 0.000 2.255 97 L HA 0.493 4.955 4.340 -0.093 -0.177 0.289 97 L C -2.059 174.647 176.870 -0.273 0.000 1.046 97 L CA -1.467 53.303 54.840 -0.117 0.000 0.816 97 L CB 1.809 43.909 42.059 0.067 0.000 1.197 97 L HN 1.000 9.127 8.230 0.014 0.112 0.427 98 F N 7.925 127.883 119.950 0.013 0.000 2.371 98 F HA 0.254 4.914 4.527 0.033 -0.113 0.363 98 F C -0.661 175.097 175.800 -0.070 0.000 1.122 98 F CA -0.718 57.307 58.000 0.042 0.000 1.129 98 F CB 0.476 39.614 39.000 0.230 0.000 1.173 98 F HN 0.814 9.113 8.300 0.172 0.105 0.489 99 I N 3.610 124.170 120.570 -0.016 0.000 2.306 99 I HA 0.384 4.425 4.170 -0.215 0.000 0.288 99 I C -2.034 173.966 176.117 -0.196 0.000 1.036 99 I CA -2.809 58.372 61.300 -0.198 0.000 1.221 99 I CB 0.887 38.664 38.000 -0.372 0.000 1.385 99 I HN 0.975 9.185 8.210 -0.000 0.000 0.472 100 P HA 0.132 4.464 4.420 -0.148 0.000 0.276 100 P C -0.249 177.047 177.300 -0.006 0.000 1.252 100 P CA -0.986 62.021 63.100 -0.155 0.000 0.802 100 P CB 0.969 32.478 31.700 -0.318 0.000 1.035 101 M N -2.380 117.256 119.600 0.059 0.000 2.561 101 M HA 0.230 4.889 4.480 0.298 0.000 0.238 101 M C -0.331 176.059 176.300 0.150 0.000 1.131 101 M CA 0.151 55.551 55.300 0.167 0.000 1.046 101 M CB -0.438 32.241 32.600 0.131 0.000 1.532 101 M HN 0.357 8.649 8.290 0.002 0.000 0.497 102 E N -0.287 119.989 120.200 0.128 0.000 2.283 102 E HA 0.100 4.550 4.350 0.166 0.000 0.258 102 E C -0.706 176.081 176.600 0.312 0.000 0.893 102 E CA -0.496 56.010 56.400 0.175 0.000 0.798 102 E CB 1.346 31.116 29.700 0.116 0.000 1.242 102 E HN -0.518 7.797 8.360 0.075 0.091 0.414 103 G N 5.177 114.152 108.800 0.292 0.000 2.472 103 G HA2 -0.343 3.743 3.960 0.209 0.000 0.205 103 G HA3 -0.343 3.808 3.960 0.319 0.000 0.205 103 G C -2.213 172.843 174.900 0.260 0.000 1.270 103 G CA -0.455 44.812 45.100 0.278 0.000 0.974 103 G HN 0.228 8.669 8.290 0.252 0.000 0.542 104 K N 0.932 121.446 120.400 0.190 0.000 2.208 104 K HA 0.473 4.767 4.320 -0.043 0.000 0.247 104 K C -2.850 173.708 176.600 -0.070 0.000 0.953 104 K CA -3.104 53.175 56.287 -0.014 0.000 0.837 104 K CB 1.788 34.249 32.500 -0.066 0.000 1.131 104 K HN 0.036 8.382 8.250 0.160 0.000 0.431 105 P HA 0.268 4.730 4.420 -0.143 -0.128 0.279 105 P C -0.748 176.468 177.300 -0.140 0.000 1.239 105 P CA -0.665 62.254 63.100 -0.302 0.000 0.789 105 P CB 0.659 31.986 31.700 -0.621 0.000 0.933 106 E N 2.893 123.148 120.200 0.091 0.000 2.280 106 E HA 0.339 4.715 4.350 0.044 0.000 0.261 106 E C -1.202 175.446 176.600 0.079 0.000 1.088 106 E CA -1.089 55.387 56.400 0.127 0.000 0.915 106 E CB 1.972 31.843 29.700 0.285 0.000 1.141 106 E HN -0.140 8.336 8.360 0.194 0.000 0.433 107 M N -3.612 115.996 119.600 0.014 0.000 2.433 107 M HA 0.939 5.722 4.480 0.053 -0.271 0.290 107 M C -1.520 174.769 176.300 -0.019 0.000 1.173 107 M CA -1.440 53.858 55.300 -0.004 0.000 0.905 107 M CB 4.748 37.287 32.600 -0.101 0.000 1.692 107 M HN -0.027 8.250 8.290 -0.021 0.000 0.462 108 A N 1.731 124.559 122.820 0.013 0.000 2.330 108 A HA 0.473 4.744 4.320 -0.082 0.000 0.313 108 A C -1.096 176.454 177.584 -0.056 0.000 1.124 108 A CA -1.074 50.938 52.037 -0.042 0.000 0.774 108 A CB 2.380 21.360 19.000 -0.034 0.000 1.198 108 A HN 0.745 8.805 8.150 0.036 0.112 0.465 109 Q N 3.074 122.833 119.800 -0.069 0.000 2.279 109 Q HA 0.000 4.439 4.340 -0.045 -0.126 0.256 109 Q C 0.487 176.460 176.000 -0.046 0.000 0.937 109 Q CA -1.014 54.757 55.803 -0.054 0.000 0.933 109 Q CB -0.164 28.540 28.738 -0.056 0.000 1.189 109 Q HN 0.323 8.547 8.270 -0.078 0.000 0.417 110 G N 2.591 111.380 108.800 -0.018 0.000 2.629 110 G HA2 -0.318 3.647 3.960 0.008 0.000 0.686 110 G HA3 -0.318 3.630 3.960 -0.019 0.000 0.686 110 G C -2.155 172.755 174.900 0.016 0.000 1.232 110 G CA -0.552 44.545 45.100 -0.005 0.000 0.803 110 G HN -0.194 7.976 8.290 -0.002 0.120 0.638 111 A N 1.882 124.738 122.820 0.059 0.000 2.807 111 A HA 0.155 4.628 4.320 0.256 0.000 0.307 111 A C -0.319 177.338 177.584 0.120 0.000 1.532 111 A CA -0.729 51.399 52.037 0.151 0.000 1.215 111 A CB -0.930 18.154 19.000 0.139 0.000 1.127 111 A HN 0.262 8.437 8.150 0.042 0.000 0.543 112 M N 4.371 123.989 119.600 0.031 0.000 2.207 112 M HA 0.241 4.722 4.480 0.001 0.000 0.311 112 M C -1.923 174.490 176.300 0.189 0.000 1.127 112 M CA -1.163 54.132 55.300 -0.009 0.000 1.181 112 M CB -0.731 31.741 32.600 -0.213 0.000 1.409 112 M HN -0.530 7.672 8.290 -0.091 0.033 0.461 113 P HA 0.221 4.734 4.420 0.154 0.000 0.279 113 P C 0.260 177.702 177.300 0.237 0.000 1.282 113 P CA -1.082 62.114 63.100 0.159 0.000 0.788 113 P CB 1.122 32.870 31.700 0.080 0.000 1.139 114 K N -0.675 119.819 120.400 0.157 0.000 2.113 114 K HA -0.413 4.002 4.320 0.159 0.000 0.208 114 K C 1.936 178.626 176.600 0.150 0.000 1.047 114 K CA 3.685 60.057 56.287 0.142 0.000 0.928 114 K CB -0.452 32.093 32.500 0.074 0.000 0.716 114 K HN 0.402 8.717 8.250 0.109 0.000 0.446 115 A N -1.177 121.706 122.820 0.105 0.000 1.854 115 A HA -0.049 4.317 4.320 0.077 0.000 0.214 115 A C 1.890 179.511 177.584 0.063 0.000 1.192 115 A CA 2.878 54.960 52.037 0.074 0.000 0.611 115 A CB -1.020 18.006 19.000 0.043 0.000 0.832 115 A HN 0.249 8.433 8.150 0.092 0.021 0.442 116 S N -0.549 115.176 115.700 0.042 0.000 2.402 116 S HA -0.222 4.219 4.470 -0.048 0.000 0.229 116 S C 2.268 176.839 174.600 -0.048 0.000 1.021 116 S CA 3.325 61.504 58.200 -0.035 0.000 0.974 116 S CB -0.303 62.845 63.200 -0.086 0.000 0.800 116 S HN -0.220 8.122 8.310 0.053 0.000 0.484 117 F N 2.427 122.380 119.950 0.006 0.000 2.134 117 F HA -0.245 4.323 4.527 0.069 0.000 0.299 117 F C 1.452 177.242 175.800 -0.018 0.000 1.097 117 F CA 3.697 61.716 58.000 0.032 0.000 1.264 117 F CB -0.154 38.878 39.000 0.052 0.000 1.001 117 F HN 0.458 8.888 8.300 0.235 0.012 0.479 118 K N -0.791 119.722 120.400 0.190 0.000 2.063 118 K HA -0.468 3.878 4.320 0.043 0.000 0.208 118 K C 2.083 178.682 176.600 -0.002 0.000 1.048 118 K CA 3.674 60.016 56.287 0.092 0.000 0.928 118 K CB -0.392 32.195 32.500 0.146 0.000 0.713 118 K HN -0.227 8.149 8.250 0.209 0.000 0.442 119 K N -0.954 119.437 120.400 -0.015 0.000 2.057 119 K HA -0.203 4.311 4.320 -0.037 -0.217 0.206 119 K C 2.613 179.129 176.600 -0.141 0.000 1.050 119 K CA 2.964 59.212 56.287 -0.064 0.000 0.935 119 K CB -0.124 32.333 32.500 -0.071 0.000 0.715 119 K HN -0.631 7.535 8.250 0.008 0.090 0.439 120 A N -0.954 121.729 122.820 -0.228 0.000 1.929 120 A HA -0.178 3.849 4.320 -0.490 0.000 0.216 120 A C 2.276 179.586 177.584 -0.458 0.000 1.176 120 A CA 2.819 54.559 52.037 -0.496 0.000 0.628 120 A CB -0.566 17.986 19.000 -0.747 0.000 0.816 120 A HN -0.361 7.606 8.150 -0.172 0.080 0.444 121 I N -2.403 118.046 120.570 -0.201 0.000 2.162 121 I HA -0.558 3.602 4.170 -0.016 0.000 0.238 121 I C 1.380 177.345 176.117 -0.253 0.000 1.076 121 I CA 4.301 65.516 61.300 -0.142 0.000 1.353 121 I CB -0.099 37.793 38.000 -0.181 0.000 1.063 121 I HN 0.363 8.411 8.210 -0.095 0.105 0.408 122 D N -0.805 119.412 120.400 -0.304 0.000 2.084 122 D HA -0.246 4.262 4.640 -0.221 0.000 0.199 122 D C 1.724 177.971 176.300 -0.088 0.000 0.981 122 D CA 3.636 57.521 54.000 -0.191 0.000 0.841 122 D CB 0.241 41.025 40.800 -0.027 0.000 0.997 122 D HN 0.126 8.219 8.370 -0.280 0.109 0.454 123 E N -2.946 117.218 120.200 -0.061 0.000 2.463 123 E HA -0.073 4.251 4.350 -0.042 0.000 0.191 123 E C -0.067 176.526 176.600 -0.012 0.000 1.083 123 E CA 1.255 57.632 56.400 -0.039 0.000 0.872 123 E CB 0.060 29.742 29.700 -0.029 0.000 0.966 123 E HN -0.375 7.943 8.360 -0.069 0.000 0.491 124 F N -2.492 117.318 119.950 -0.234 0.000 2.244 124 F HA 0.280 4.804 4.527 -0.219 -0.128 0.272 124 F C -0.794 174.844 175.800 -0.270 0.000 0.882 124 F CA 1.001 58.837 58.000 -0.273 0.000 1.101 124 F CB 1.966 40.735 39.000 -0.385 0.000 1.097 124 F HN -0.859 7.299 8.300 -0.060 0.107 0.762 125 L N 0.461 121.470 121.223 -0.356 0.000 2.072 125 L HA -0.235 3.725 4.340 -0.633 0.000 0.205 125 L C 0.688 177.387 176.870 -0.284 0.000 1.079 125 L CA 2.734 57.352 54.840 -0.371 0.000 0.752 125 L CB 0.107 42.115 42.059 -0.085 0.000 0.906 125 L HN -0.567 7.483 8.230 -0.147 0.093 0.436 126 L N -3.686 117.422 121.223 -0.191 0.000 2.189 126 L HA 0.036 4.306 4.340 -0.116 0.000 0.199 126 L C 1.851 178.634 176.870 -0.146 0.000 1.074 126 L CA 1.079 55.843 54.840 -0.126 0.000 0.783 126 L CB -0.241 41.788 42.059 -0.049 0.000 0.955 126 L HN -0.765 7.361 8.230 -0.173 0.000 0.460 127 K N 0.559 120.874 120.400 -0.142 0.000 2.278 127 K HA -0.040 4.197 4.320 -0.138 0.000 0.237 127 K C -0.949 175.524 176.600 -0.212 0.000 1.229 127 K CA -1.639 54.560 56.287 -0.146 0.000 1.155 127 K CB -2.355 30.085 32.500 -0.099 0.000 1.590 127 K HN 0.212 8.389 8.250 -0.122 0.000 0.290 128 K N 3.709 123.951 120.400 -0.263 0.000 2.449 128 K HA 0.113 4.298 4.320 -0.502 -0.166 0.237 128 K C 0.330 176.819 176.600 -0.185 0.000 1.265 128 K CA -0.225 55.861 56.287 -0.335 0.000 1.193 128 K CB -1.865 30.422 32.500 -0.356 0.000 1.515 128 K HN -0.183 7.882 8.250 -0.224 0.051 0.259 129 E N 2.575 122.668 120.200 -0.178 0.000 2.347 129 E HA -0.159 3.932 4.350 -0.432 0.000 0.196 129 E C 0.055 176.653 176.600 -0.004 0.000 1.008 129 E CA 1.599 57.865 56.400 -0.223 0.000 0.852 129 E CB -0.035 29.529 29.700 -0.226 0.000 0.783 129 E HN -0.113 8.097 8.360 -0.164 0.052 0.505 130 G N -4.537 104.306 108.800 0.072 0.000 3.233 130 G HA2 0.074 4.124 3.960 0.149 0.000 0.234 130 G HA3 0.074 4.164 3.960 0.216 0.000 0.234 130 G C -0.478 174.553 174.900 0.218 0.000 1.137 130 G CA -0.486 44.716 45.100 0.169 0.000 0.763 130 G HN -0.070 8.181 8.290 0.017 0.050 0.549 131 H N 1.323 120.388 119.070 -0.008 0.000 2.685 131 H HA 0.142 4.696 4.556 -0.003 0.000 0.307 131 H C -1.278 174.115 175.328 0.110 0.000 1.017 131 H CA -0.091 55.963 56.048 0.009 0.000 1.237 131 H CB -0.141 29.593 29.762 -0.047 0.000 1.409 131 H HN -0.578 7.622 8.280 0.167 0.181 0.488 132 H N -1.600 117.481 119.070 0.018 0.000 3.395 132 H HA -0.437 4.136 4.556 0.029 0.000 0.222 132 H C -2.084 173.199 175.328 -0.075 0.000 1.099 132 H CA 1.335 57.385 56.048 0.003 0.000 1.182 132 H CB -0.395 29.365 29.762 -0.003 0.000 1.188 132 H HN 0.630 8.834 8.280 -0.127 0.000 0.317 133 H N -1.267 117.779 119.070 -0.040 0.000 2.641 133 H HA 0.175 4.554 4.556 -0.295 0.000 0.295 133 H C -0.269 175.009 175.328 -0.083 0.000 1.070 133 H CA -1.853 54.108 56.048 -0.145 0.000 1.257 133 H CB -0.010 29.710 29.762 -0.070 0.000 1.393 133 H HN -0.227 8.088 8.280 0.177 0.071 0.464 134 H N 4.259 123.190 119.070 -0.231 0.000 2.885 134 H HA 0.188 4.696 4.556 -0.081 0.000 0.260 134 H C -0.511 174.716 175.328 -0.167 0.000 0.985 134 H CA 0.135 56.097 56.048 -0.142 0.000 1.210 134 H CB 1.566 31.310 29.762 -0.029 0.000 1.466 134 H HN 0.332 7.888 8.280 -1.207 0.000 0.493 135 H N -2.684 116.067 119.070 -0.531 0.000 1.795 135 H HA -0.104 4.228 4.556 -0.374 0.000 0.115 135 H C -1.899 173.312 175.328 -0.194 0.000 1.096 135 H CA 0.614 56.489 56.048 -0.288 0.000 0.414 135 H CB 1.140 30.912 29.762 0.017 0.000 0.314 135 H HN -0.031 7.758 8.280 -0.819 0.000 0.207 136 H N 0.000 118.922 119.070 -0.247 0.000 2.539 136 H HA 0.000 4.402 4.556 -0.256 0.000 0.296 136 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 136 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 136 H HN 0.000 8.366 8.280 0.144 0.000 0.496