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 2hfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSQTLLEMT EQMIEVAEKG ADRYQEGKNS NHSYDFFETI KPAVEENDEL DATA SEQUENCE AARWAEGALE LIKVRRPKYV HKEQIEAVKD NFLELVLQSY VHHIHKKRFK DATA SEQUENCE DITESVLYTL HAVKDEIARE DSR 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 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 6.410 127.632 121.223 -0.001 0.000 2.314 2 L HA 0.342 4.680 4.340 -0.002 0.000 0.275 2 L C -1.162 175.707 176.870 -0.001 0.000 1.068 2 L CA 0.081 54.920 54.840 -0.002 0.000 0.894 2 L CB -0.158 41.899 42.059 -0.002 0.000 1.275 2 L HN 0.185 8.414 8.230 -0.001 0.000 0.432 3 S N 3.774 119.474 115.700 -0.000 0.000 2.532 3 S HA 0.267 4.738 4.470 0.002 0.000 0.299 3 S C -0.481 174.120 174.600 0.002 0.000 1.105 3 S CA -0.345 57.856 58.200 0.002 0.000 1.018 3 S CB 2.286 65.489 63.200 0.004 0.000 1.021 3 S HN 0.165 8.475 8.310 -0.001 0.000 0.483 4 Q N 7.219 127.020 119.800 0.003 0.000 2.681 4 Q HA 0.294 4.634 4.340 0.001 0.000 0.222 4 Q C 0.980 176.987 176.000 0.012 0.000 1.258 4 Q CA -0.679 55.126 55.803 0.004 0.000 1.014 4 Q CB -1.478 27.261 28.738 0.002 0.000 1.384 4 Q HN 0.551 8.823 8.270 0.003 0.000 0.570 5 T N 1.889 116.450 114.554 0.012 0.000 2.607 5 T HA -0.442 3.921 4.350 0.022 0.000 0.267 5 T C 0.909 175.632 174.700 0.039 0.000 1.049 5 T CA 3.753 65.865 62.100 0.021 0.000 1.162 5 T CB -0.260 68.616 68.868 0.013 0.000 0.863 5 T HN -0.221 8.023 8.240 0.006 0.000 0.424 6 L N 0.894 122.134 121.223 0.029 0.000 2.131 6 L HA -0.148 4.237 4.340 0.074 0.000 0.210 6 L C 1.121 178.049 176.870 0.097 0.000 1.092 6 L CA 2.585 57.453 54.840 0.046 0.000 0.759 6 L CB -0.544 41.501 42.059 -0.023 0.000 0.903 6 L HN 0.018 8.254 8.230 0.010 0.000 0.435 7 L N -1.786 119.472 121.223 0.059 0.000 2.044 7 L HA -0.342 4.048 4.340 0.084 0.000 0.205 7 L C 1.510 178.417 176.870 0.061 0.000 1.075 7 L CA 2.843 57.719 54.840 0.060 0.000 0.747 7 L CB -1.059 41.014 42.059 0.024 0.000 0.903 7 L HN -0.611 7.616 8.230 0.034 0.024 0.435 8 E N 0.026 120.253 120.200 0.045 0.000 2.110 8 E HA -0.425 3.938 4.350 0.021 0.000 0.193 8 E C 2.458 179.081 176.600 0.039 0.000 0.988 8 E CA 3.442 59.862 56.400 0.032 0.000 0.804 8 E CB -0.021 29.694 29.700 0.025 0.000 0.745 8 E HN 0.251 8.527 8.360 0.038 0.107 0.458 9 M N -1.691 117.954 119.600 0.075 0.000 2.108 9 M HA -0.402 4.102 4.480 0.041 0.000 0.261 9 M C 2.450 178.758 176.300 0.014 0.000 1.066 9 M CA 4.208 59.560 55.300 0.088 0.000 1.107 9 M CB 0.009 32.739 32.600 0.217 0.000 1.356 9 M HN 0.305 8.647 8.290 0.087 0.000 0.406 10 T N 1.674 116.289 114.554 0.103 0.000 2.737 10 T HA -0.337 3.855 4.350 -0.264 0.000 0.265 10 T C 2.204 176.865 174.700 -0.065 0.000 1.038 10 T CA 4.536 66.639 62.100 0.004 0.000 1.144 10 T CB -0.711 68.291 68.868 0.224 0.000 0.866 10 T HN -0.540 7.732 8.240 0.190 0.083 0.434 11 E N 0.725 120.921 120.200 -0.006 0.000 2.097 11 E HA -0.441 3.907 4.350 -0.003 0.000 0.196 11 E C 2.510 179.096 176.600 -0.022 0.000 1.000 11 E CA 3.338 59.732 56.400 -0.009 0.000 0.804 11 E CB -0.870 28.830 29.700 0.001 0.000 0.740 11 E HN 0.383 8.650 8.360 0.026 0.108 0.454 12 Q N -0.139 119.642 119.800 -0.032 0.000 2.050 12 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 12 Q C 2.409 178.379 176.000 -0.050 0.000 0.980 12 Q CA 2.498 58.285 55.803 -0.027 0.000 0.840 12 Q CB -0.540 28.186 28.738 -0.021 0.000 0.898 12 Q HN 0.157 8.299 8.270 -0.025 0.114 0.424 13 M N -0.706 118.790 119.600 -0.173 0.000 2.213 13 M HA -0.434 3.932 4.480 -0.189 0.000 0.263 13 M C 2.377 178.611 176.300 -0.110 0.000 1.062 13 M CA 4.658 59.774 55.300 -0.307 0.000 1.105 13 M CB 0.053 32.173 32.600 -0.800 0.000 1.385 13 M HN -0.341 7.748 8.290 -0.208 0.076 0.417 14 I N -0.250 120.268 120.570 -0.086 0.000 2.226 14 I HA -0.651 3.517 4.170 -0.003 0.000 0.245 14 I C 1.625 177.766 176.117 0.041 0.000 1.100 14 I CA 4.637 65.936 61.300 -0.001 0.000 1.374 14 I CB -0.573 37.448 38.000 0.035 0.000 1.057 14 I HN 0.339 8.388 8.210 -0.116 0.091 0.413 15 E N 0.646 120.868 120.200 0.037 0.000 2.072 15 E HA -0.326 4.047 4.350 0.040 0.000 0.191 15 E C 2.517 179.157 176.600 0.068 0.000 0.985 15 E CA 3.642 60.069 56.400 0.045 0.000 0.801 15 E CB 0.041 29.762 29.700 0.036 0.000 0.750 15 E HN -0.668 7.616 8.360 0.017 0.086 0.452 16 V N 0.270 120.253 119.914 0.115 0.000 2.343 16 V HA -0.554 3.628 4.120 0.103 0.000 0.247 16 V C 1.646 177.797 176.094 0.095 0.000 1.051 16 V CA 4.700 67.092 62.300 0.154 0.000 1.036 16 V CB -0.478 31.539 31.823 0.323 0.000 0.654 16 V HN -0.066 8.190 8.190 0.110 0.000 0.451 17 A N -0.102 122.817 122.820 0.165 0.000 1.865 17 A HA -0.415 3.846 4.320 -0.098 0.000 0.217 17 A C 1.926 179.487 177.584 -0.039 0.000 1.191 17 A CA 3.688 55.750 52.037 0.041 0.000 0.623 17 A CB -0.913 18.162 19.000 0.125 0.000 0.826 17 A HN 0.091 8.397 8.150 0.260 0.000 0.444 18 E N -2.156 118.045 120.200 0.000 0.000 2.150 18 E HA -0.285 4.049 4.350 -0.026 0.000 0.193 18 E C 2.756 179.359 176.600 0.005 0.000 0.985 18 E CA 2.767 59.164 56.400 -0.005 0.000 0.814 18 E CB -0.303 29.404 29.700 0.012 0.000 0.752 18 E HN -0.354 8.024 8.360 0.029 0.000 0.466 19 K N -0.010 120.399 120.400 0.015 0.000 2.026 19 K HA -0.268 4.064 4.320 0.019 0.000 0.208 19 K C 2.489 179.088 176.600 -0.002 0.000 1.048 19 K CA 3.215 59.513 56.287 0.017 0.000 0.929 19 K CB -0.121 32.401 32.500 0.038 0.000 0.713 19 K HN 0.405 8.470 8.250 0.026 0.201 0.439 20 G N -2.273 106.513 108.800 -0.023 0.000 2.402 20 G HA2 -0.225 3.661 3.960 -0.123 0.000 0.216 20 G HA3 -0.225 3.709 3.960 -0.043 0.000 0.216 20 G C 0.848 175.842 174.900 0.157 0.000 1.162 20 G CA 1.886 46.974 45.100 -0.020 0.000 0.777 20 G HN 0.227 8.394 8.290 -0.030 0.105 0.539 21 A N 1.186 124.054 122.820 0.079 0.000 1.898 21 A HA -0.336 4.278 4.320 0.489 0.000 0.216 21 A C 1.147 178.841 177.584 0.183 0.000 1.181 21 A CA 2.855 54.997 52.037 0.175 0.000 0.620 21 A CB -0.290 18.694 19.000 -0.027 0.000 0.819 21 A HN 0.201 8.334 8.150 -0.030 0.000 0.442 22 D N -1.611 118.835 120.400 0.076 0.000 2.144 22 D HA -0.272 4.389 4.640 0.036 0.000 0.200 22 D C 2.095 178.402 176.300 0.012 0.000 0.978 22 D CA 3.217 57.239 54.000 0.037 0.000 0.833 22 D CB 0.305 41.115 40.800 0.016 0.000 0.961 22 D HN 0.182 8.462 8.370 0.046 0.117 0.470 23 R N -0.466 120.036 120.500 0.002 0.000 2.083 23 R HA -0.307 3.990 4.340 -0.071 0.000 0.237 23 R C 2.251 178.503 176.300 -0.081 0.000 1.137 23 R CA 2.813 58.873 56.100 -0.067 0.000 0.951 23 R CB -0.272 29.929 30.300 -0.166 0.000 0.851 23 R HN 0.093 8.185 8.270 0.016 0.187 0.434 24 Y N -1.426 118.791 120.300 -0.138 0.000 2.337 24 Y HA -0.220 4.163 4.550 -0.279 0.000 0.293 24 Y C 1.121 176.926 175.900 -0.159 0.000 1.123 24 Y CA 2.823 60.794 58.100 -0.215 0.000 1.201 24 Y CB 0.162 38.412 38.460 -0.350 0.000 1.011 24 Y HN -0.562 7.820 8.280 0.169 0.000 0.545 25 Q N -1.486 118.287 119.800 -0.045 0.000 2.030 25 Q HA -0.293 3.985 4.340 -0.103 0.000 0.204 25 Q C 1.337 177.221 176.000 -0.195 0.000 0.986 25 Q CA 2.602 58.348 55.803 -0.096 0.000 0.843 25 Q CB -0.067 28.676 28.738 0.008 0.000 0.904 25 Q HN -0.198 7.948 8.270 0.103 0.186 0.420 26 E N -3.306 116.799 120.200 -0.159 0.000 2.086 26 E HA -0.017 4.257 4.350 -0.127 0.000 0.190 26 E C 1.161 177.624 176.600 -0.228 0.000 0.975 26 E CA 0.232 56.543 56.400 -0.149 0.000 0.813 26 E CB 1.406 31.053 29.700 -0.087 0.000 0.768 26 E HN -0.222 8.067 8.360 -0.118 0.000 0.457 27 G N -0.515 108.085 108.800 -0.333 0.000 2.384 27 G HA2 -0.233 3.361 3.960 -0.609 0.000 0.289 27 G HA3 -0.233 3.413 3.960 -0.655 -0.079 0.289 27 G C -0.887 173.697 174.900 -0.527 0.000 0.823 27 G CA 1.519 46.269 45.100 -0.584 0.000 1.740 27 G HN -0.279 7.837 8.290 -0.289 0.000 0.422 28 K N 3.187 123.467 120.400 -0.201 0.000 1.302 28 K HA -0.082 4.370 4.320 0.221 0.000 0.079 28 K C -1.181 175.447 176.600 0.047 0.000 2.369 28 K CA 0.830 57.122 56.287 0.008 0.000 1.020 28 K CB 0.327 32.745 32.500 -0.138 0.000 2.630 28 K HN -0.752 7.563 8.250 -0.132 -0.144 0.345 29 N N -0.260 118.439 118.700 -0.001 0.000 2.148 29 N HA -0.023 4.720 4.740 0.005 0.000 0.186 29 N C 0.390 175.931 175.510 0.053 0.000 1.031 29 N CA 2.215 55.272 53.050 0.010 0.000 0.848 29 N CB 1.631 40.108 38.487 -0.017 0.000 1.005 29 N HN -0.035 8.411 8.380 -0.056 -0.101 0.427 30 S N 0.248 115.997 115.700 0.081 0.000 2.610 30 S HA 0.028 4.541 4.470 0.071 0.000 0.273 30 S C -0.881 173.838 174.600 0.198 0.000 1.274 30 S CA 0.343 58.608 58.200 0.108 0.000 1.023 30 S CB 1.088 64.342 63.200 0.090 0.000 0.962 30 S HN 0.097 8.885 8.310 0.054 -0.446 0.523 31 N N 3.775 122.541 118.700 0.110 0.000 2.416 31 N HA -0.078 4.655 4.740 -0.011 0.000 0.271 31 N C -0.545 175.028 175.510 0.105 0.000 1.245 31 N CA 0.594 53.675 53.050 0.051 0.000 0.940 31 N CB -0.445 38.049 38.487 0.011 0.000 1.175 31 N HN 0.358 8.783 8.380 0.076 0.000 0.483 32 H N 2.883 122.010 119.070 0.095 0.000 2.691 32 H HA 0.319 4.963 4.556 0.147 0.000 0.281 32 H C -0.901 174.552 175.328 0.208 0.000 1.121 32 H CA -1.998 54.151 56.048 0.168 0.000 1.254 32 H CB -0.597 29.290 29.762 0.208 0.000 1.390 32 H HN 0.076 8.123 8.280 -0.389 0.000 0.491 33 S N 4.950 120.749 115.700 0.164 0.000 2.429 33 S HA 0.255 4.695 4.470 -0.050 0.000 0.302 33 S C -1.019 173.707 174.600 0.210 0.000 1.115 33 S CA -0.529 57.716 58.200 0.075 0.000 1.095 33 S CB 0.490 63.700 63.200 0.017 0.000 0.987 33 S HN 0.221 8.631 8.310 0.167 0.000 0.474 34 Y N 4.049 124.407 120.300 0.097 0.000 2.597 34 Y HA 0.330 4.930 4.550 0.084 0.000 0.340 34 Y C -1.625 174.336 175.900 0.101 0.000 1.097 34 Y CA -1.197 56.966 58.100 0.105 0.000 1.037 34 Y CB 1.002 39.551 38.460 0.148 0.000 1.305 34 Y HN -0.109 7.981 8.280 -0.316 0.000 0.463 35 D N 0.350 120.894 120.400 0.239 0.000 2.498 35 D HA -0.012 4.688 4.640 0.099 0.000 0.247 35 D C -1.037 175.444 176.300 0.301 0.000 1.070 35 D CA -0.606 53.505 54.000 0.185 0.000 0.842 35 D CB 1.977 42.853 40.800 0.127 0.000 1.361 35 D HN -0.053 8.482 8.370 0.275 0.000 0.484 36 F N 4.253 124.304 119.950 0.169 0.000 2.652 36 F HA 0.052 4.673 4.527 0.156 0.000 0.352 36 F C -1.582 174.362 175.800 0.240 0.000 1.259 36 F CA -0.150 57.954 58.000 0.174 0.000 1.249 36 F CB -0.387 38.701 39.000 0.146 0.000 1.628 36 F HN 0.430 8.948 8.300 0.363 0.000 0.654 37 F N 4.185 124.012 119.950 -0.204 0.000 1.753 37 F HA -0.051 4.283 4.527 -0.321 0.000 0.316 37 F C -0.503 175.195 175.800 -0.171 0.000 1.113 37 F CA 0.825 58.703 58.000 -0.204 0.000 1.244 37 F CB 1.139 40.101 39.000 -0.063 0.000 1.722 37 F HN -0.086 8.171 8.300 0.008 0.048 0.357 38 E N 1.469 121.651 120.200 -0.031 0.000 1.998 38 E HA -0.256 3.993 4.350 -0.169 0.000 0.196 38 E C 1.387 177.872 176.600 -0.191 0.000 1.003 38 E CA 3.131 59.468 56.400 -0.105 0.000 0.829 38 E CB 0.124 29.837 29.700 0.021 0.000 0.777 38 E HN -0.133 8.623 8.360 0.131 -0.318 0.460 39 T N -1.957 112.512 114.554 -0.142 0.000 3.088 39 T HA -0.052 4.212 4.350 -0.144 0.000 0.259 39 T C 1.586 176.136 174.700 -0.249 0.000 1.122 39 T CA 2.011 64.014 62.100 -0.160 0.000 1.095 39 T CB -0.007 68.799 68.868 -0.105 0.000 0.930 39 T HN 0.098 8.286 8.240 -0.086 0.000 0.508 40 I N 0.588 120.959 120.570 -0.332 0.000 3.030 40 I HA -0.203 3.710 4.170 -0.428 0.000 0.270 40 I C 0.873 176.743 176.117 -0.412 0.000 1.211 40 I CA 1.918 62.954 61.300 -0.440 0.000 1.479 40 I CB -0.205 37.440 38.000 -0.592 0.000 1.105 40 I HN -0.009 7.965 8.210 -0.307 0.052 0.447 41 K N 1.467 121.608 120.400 -0.433 0.000 2.009 41 K HA -0.234 3.849 4.320 -0.395 0.000 0.210 41 K C -0.607 175.837 176.600 -0.260 0.000 1.049 41 K CA 4.190 60.237 56.287 -0.399 0.000 0.929 41 K CB -2.477 29.700 32.500 -0.538 0.000 0.714 41 K HN -0.569 7.411 8.250 -0.450 0.000 0.440 42 P HA -0.102 4.242 4.420 -0.125 0.000 0.219 42 P C 0.767 177.997 177.300 -0.117 0.000 1.150 42 P CA 1.961 64.975 63.100 -0.145 0.000 0.814 42 P CB -0.555 31.070 31.700 -0.125 0.000 0.787 43 A N -1.461 121.271 122.820 -0.146 0.000 1.940 43 A HA -0.265 4.011 4.320 -0.073 0.000 0.219 43 A C 2.271 179.811 177.584 -0.073 0.000 1.176 43 A CA 3.060 55.028 52.037 -0.114 0.000 0.631 43 A CB -0.878 18.012 19.000 -0.185 0.000 0.814 43 A HN -0.618 7.346 8.150 -0.191 0.072 0.446 44 V N -1.828 118.027 119.914 -0.099 0.000 2.295 44 V HA -0.649 3.464 4.120 -0.013 0.000 0.246 44 V C 1.847 177.932 176.094 -0.015 0.000 1.049 44 V CA 4.639 66.912 62.300 -0.045 0.000 1.024 44 V CB -0.292 31.495 31.823 -0.060 0.000 0.648 44 V HN -0.259 7.830 8.190 -0.155 0.008 0.447 45 E N -0.988 119.190 120.200 -0.037 0.000 2.051 45 E HA -0.352 3.995 4.350 -0.006 0.000 0.192 45 E C 2.704 179.306 176.600 0.004 0.000 0.991 45 E CA 2.863 59.252 56.400 -0.018 0.000 0.799 45 E CB -0.886 28.792 29.700 -0.037 0.000 0.748 45 E HN -0.715 7.527 8.360 -0.069 0.077 0.449 46 E N -0.740 119.460 120.200 -0.000 0.000 2.023 46 E HA -0.357 4.002 4.350 0.016 0.000 0.196 46 E C 2.614 179.245 176.600 0.051 0.000 1.003 46 E CA 2.808 59.219 56.400 0.019 0.000 0.809 46 E CB -0.702 29.006 29.700 0.013 0.000 0.755 46 E HN 0.120 8.468 8.360 -0.020 0.000 0.449 47 N N -0.099 118.646 118.700 0.075 0.000 2.166 47 N HA -0.312 4.525 4.740 0.161 0.000 0.186 47 N C 2.142 177.729 175.510 0.127 0.000 1.019 47 N CA 3.346 56.481 53.050 0.142 0.000 0.856 47 N CB -0.055 38.541 38.487 0.182 0.000 0.993 47 N HN -0.495 7.918 8.380 0.054 0.000 0.426 48 D N 1.844 122.297 120.400 0.088 0.000 2.092 48 D HA -0.349 4.349 4.640 0.098 0.000 0.193 48 D C 2.074 178.418 176.300 0.072 0.000 0.994 48 D CA 3.784 57.832 54.000 0.079 0.000 0.828 48 D CB 0.096 40.928 40.800 0.053 0.000 0.963 48 D HN 0.360 8.666 8.370 0.067 0.105 0.450 49 E N -0.802 119.432 120.200 0.056 0.000 2.072 49 E HA -0.280 4.099 4.350 0.050 0.000 0.191 49 E C 2.602 179.241 176.600 0.065 0.000 0.985 49 E CA 2.689 59.120 56.400 0.051 0.000 0.801 49 E CB -0.019 29.703 29.700 0.036 0.000 0.750 49 E HN -0.079 8.309 8.360 0.047 0.000 0.452 50 L N 0.105 121.368 121.223 0.066 0.000 1.989 50 L HA -0.374 4.005 4.340 0.065 0.000 0.211 50 L C 1.629 178.551 176.870 0.086 0.000 1.071 50 L CA 3.367 58.245 54.840 0.062 0.000 0.749 50 L CB -0.497 41.584 42.059 0.038 0.000 0.890 50 L HN 0.296 8.387 8.230 0.065 0.178 0.431 51 A N -1.920 120.947 122.820 0.078 0.000 1.902 51 A HA -0.320 4.035 4.320 0.059 0.000 0.217 51 A C 1.741 179.428 177.584 0.171 0.000 1.181 51 A CA 2.949 55.049 52.037 0.104 0.000 0.623 51 A CB -0.814 18.255 19.000 0.115 0.000 0.818 51 A HN 0.412 8.507 8.150 0.088 0.108 0.443 52 A N -1.584 121.309 122.820 0.123 0.000 1.902 52 A HA -0.287 4.094 4.320 0.102 0.000 0.217 52 A C 2.048 179.688 177.584 0.094 0.000 1.181 52 A CA 2.946 55.042 52.037 0.100 0.000 0.623 52 A CB -0.656 18.387 19.000 0.071 0.000 0.818 52 A HN -0.403 7.810 8.150 0.105 0.000 0.443 53 R N -0.975 119.585 120.500 0.101 0.000 2.073 53 R HA -0.223 4.145 4.340 0.048 0.000 0.229 53 R C 1.641 178.002 176.300 0.103 0.000 1.120 53 R CA 2.219 58.368 56.100 0.082 0.000 0.967 53 R CB -0.247 30.100 30.300 0.078 0.000 0.862 53 R HN -0.123 8.210 8.270 0.103 0.000 0.436 54 W N 0.649 121.929 121.300 -0.035 0.000 2.355 54 W HA -0.263 4.370 4.660 -0.045 0.000 0.309 54 W C 1.281 177.778 176.519 -0.038 0.000 1.206 54 W CA 4.307 61.622 57.345 -0.049 0.000 1.284 54 W CB -0.100 29.308 29.460 -0.087 0.000 1.145 54 W HN 0.389 8.636 8.180 0.288 0.106 0.502 55 A N -2.279 120.619 122.820 0.129 0.000 1.883 55 A HA -0.472 3.730 4.320 -0.197 0.000 0.217 55 A C 2.091 179.584 177.584 -0.151 0.000 1.186 55 A CA 3.431 55.443 52.037 -0.042 0.000 0.624 55 A CB -1.243 17.820 19.000 0.105 0.000 0.822 55 A HN 0.291 8.627 8.150 0.310 0.000 0.444 56 E N -1.379 118.775 120.200 -0.076 0.000 2.058 56 E HA -0.332 3.978 4.350 -0.067 0.000 0.194 56 E C 2.756 179.276 176.600 -0.134 0.000 0.997 56 E CA 3.119 59.472 56.400 -0.079 0.000 0.801 56 E CB -0.108 29.571 29.700 -0.034 0.000 0.746 56 E HN -0.568 7.784 8.360 -0.014 0.000 0.450 57 G N -1.998 106.695 108.800 -0.178 0.000 2.394 57 G HA2 -0.226 3.650 3.960 -0.141 0.000 0.215 57 G HA3 -0.226 3.613 3.960 -0.202 0.000 0.215 57 G C 0.995 175.715 174.900 -0.301 0.000 1.165 57 G CA 1.474 46.450 45.100 -0.206 0.000 0.784 57 G HN -0.270 7.924 8.290 -0.159 0.000 0.535 58 A N 2.468 124.977 122.820 -0.519 0.000 1.902 58 A HA -0.201 3.825 4.320 -0.490 0.000 0.217 58 A C 2.023 179.407 177.584 -0.333 0.000 1.181 58 A CA 2.925 54.614 52.037 -0.581 0.000 0.623 58 A CB -0.768 17.570 19.000 -1.104 0.000 0.818 58 A HN 0.379 8.038 8.150 -0.637 0.108 0.443 59 L N -2.704 118.359 121.223 -0.267 0.000 2.083 59 L HA -0.443 3.811 4.340 -0.144 0.000 0.209 59 L C 2.521 179.317 176.870 -0.123 0.000 1.083 59 L CA 2.814 57.560 54.840 -0.157 0.000 0.752 59 L CB -0.351 41.641 42.059 -0.113 0.000 0.899 59 L HN 0.390 8.334 8.230 -0.299 0.107 0.433 60 E N -0.423 119.700 120.200 -0.128 0.000 2.047 60 E HA -0.289 4.015 4.350 -0.076 0.000 0.191 60 E C 2.207 178.751 176.600 -0.094 0.000 0.987 60 E CA 2.656 58.998 56.400 -0.096 0.000 0.799 60 E CB -0.315 29.332 29.700 -0.089 0.000 0.752 60 E HN -0.721 7.447 8.360 -0.154 0.101 0.449 61 L N 0.042 121.193 121.223 -0.120 0.000 2.012 61 L HA -0.281 4.011 4.340 -0.081 0.000 0.210 61 L C 1.751 178.571 176.870 -0.085 0.000 1.073 61 L CA 3.452 58.231 54.840 -0.102 0.000 0.748 61 L CB -0.029 41.954 42.059 -0.126 0.000 0.891 61 L HN -0.127 7.937 8.230 -0.156 0.072 0.431 62 I N -7.414 113.098 120.570 -0.097 0.000 2.830 62 I HA -0.327 3.806 4.170 -0.062 0.000 0.263 62 I C 1.141 177.220 176.117 -0.063 0.000 1.230 62 I CA 3.193 64.448 61.300 -0.075 0.000 1.480 62 I CB -0.580 37.371 38.000 -0.081 0.000 1.095 62 I HN 0.026 8.161 8.210 -0.126 0.000 0.455 63 K N 1.245 121.607 120.400 -0.064 0.000 2.098 63 K HA -0.166 4.125 4.320 -0.048 0.000 0.203 63 K C 2.021 178.594 176.600 -0.044 0.000 1.051 63 K CA 2.690 58.946 56.287 -0.051 0.000 0.957 63 K CB 0.037 32.507 32.500 -0.050 0.000 0.738 63 K HN -0.877 7.177 8.250 -0.075 0.151 0.447 64 V N -0.527 119.359 119.914 -0.046 0.000 2.270 64 V HA -0.353 3.747 4.120 -0.034 0.000 0.245 64 V C 1.862 177.936 176.094 -0.034 0.000 1.043 64 V CA 2.960 65.237 62.300 -0.038 0.000 1.014 64 V CB -0.225 31.575 31.823 -0.039 0.000 0.645 64 V HN -0.038 8.120 8.190 -0.054 0.000 0.447 65 R N -0.314 120.164 120.500 -0.036 0.000 1.616 65 R HA -0.109 4.216 4.340 -0.024 0.000 0.123 65 R C -0.613 175.669 176.300 -0.030 0.000 1.531 65 R CA 0.020 56.103 56.100 -0.029 0.000 1.791 65 R CB 1.099 31.383 30.300 -0.026 0.000 0.943 65 R HN 0.089 8.226 8.270 -0.043 0.107 0.574 66 R N -3.522 116.960 120.500 -0.031 0.000 4.828 66 R HA 0.183 4.655 4.340 -0.043 -0.158 0.253 66 R C -2.739 173.542 176.300 -0.032 0.000 1.005 66 R CA -0.896 55.182 56.100 -0.036 0.000 1.405 66 R CB 1.509 31.789 30.300 -0.034 0.000 1.224 66 R HN 0.109 8.362 8.270 -0.028 0.000 0.617 67 P HA 0.066 4.653 4.420 -0.008 -0.172 0.263 67 P C -1.254 176.025 177.300 -0.035 0.000 1.247 67 P CA -0.191 62.890 63.100 -0.031 0.000 0.876 67 P CB 0.096 31.765 31.700 -0.052 0.000 0.928 68 K N 3.982 124.377 120.400 -0.009 0.000 2.121 68 K HA -0.012 4.242 4.320 -0.109 0.000 0.203 68 K C 0.495 177.007 176.600 -0.146 0.000 1.041 68 K CA 1.246 57.484 56.287 -0.082 0.000 0.969 68 K CB 0.787 33.250 32.500 -0.062 0.000 0.799 68 K HN 0.663 9.503 8.250 0.034 -0.570 0.456 69 Y N -2.996 117.301 120.300 -0.004 0.000 2.441 69 Y HA -0.067 4.498 4.550 0.024 0.000 0.288 69 Y C 0.880 176.779 175.900 -0.000 0.000 1.118 69 Y CA 1.443 59.542 58.100 -0.001 0.000 1.215 69 Y CB 1.475 39.919 38.460 -0.028 0.000 1.118 69 Y HN -0.373 8.506 8.280 0.230 -0.461 0.547 70 V N -0.371 119.630 119.914 0.144 0.000 2.881 70 V HA -0.129 4.038 4.120 0.079 0.000 0.303 70 V C -1.094 175.081 176.094 0.135 0.000 1.070 70 V CA -0.917 61.447 62.300 0.105 0.000 1.074 70 V CB 1.093 32.963 31.823 0.078 0.000 1.012 70 V HN -0.238 8.499 8.190 0.152 -0.455 0.482 71 H N 5.185 124.307 119.070 0.087 0.000 2.459 71 H HA 0.186 4.777 4.556 0.058 0.000 0.332 71 H C 0.131 175.499 175.328 0.068 0.000 1.094 71 H CA -0.747 55.350 56.048 0.081 0.000 1.224 71 H CB 2.316 32.148 29.762 0.116 0.000 1.449 71 H HN 0.045 8.489 8.280 0.274 0.000 0.484 72 K N 7.080 127.467 120.400 -0.020 0.000 2.032 72 K HA -0.446 3.887 4.320 0.022 0.000 0.209 72 K C 1.261 177.942 176.600 0.134 0.000 1.048 72 K CA 3.892 60.195 56.287 0.026 0.000 0.927 72 K CB -0.082 32.388 32.500 -0.050 0.000 0.712 72 K HN 0.730 8.808 8.250 -0.285 0.000 0.441 73 E N -1.341 119.011 120.200 0.253 0.000 2.130 73 E HA -0.407 4.199 4.350 0.154 -0.163 0.196 73 E C 2.480 179.201 176.600 0.201 0.000 0.998 73 E CA 3.256 59.799 56.400 0.238 0.000 0.806 73 E CB -0.523 29.352 29.700 0.292 0.000 0.738 73 E HN 0.361 8.896 8.360 0.291 0.000 0.459 74 Q N -1.986 117.964 119.800 0.250 0.000 2.119 74 Q HA -0.235 4.196 4.340 0.152 0.000 0.201 74 Q C 2.608 178.733 176.000 0.210 0.000 0.972 74 Q CA 2.568 58.492 55.803 0.201 0.000 0.847 74 Q CB -0.523 28.360 28.738 0.242 0.000 0.903 74 Q HN -0.775 7.593 8.270 0.373 0.126 0.433 75 I N 0.568 121.265 120.570 0.212 0.000 2.179 75 I HA -0.551 3.853 4.170 0.390 0.000 0.242 75 I C 1.968 178.226 176.117 0.235 0.000 1.088 75 I CA 4.306 65.755 61.300 0.248 0.000 1.357 75 I CB -0.292 37.766 38.000 0.095 0.000 1.051 75 I HN -0.110 8.127 8.210 0.195 0.091 0.409 76 E N -1.102 119.190 120.200 0.154 0.000 2.150 76 E HA -0.344 4.083 4.350 0.128 0.000 0.193 76 E C 2.444 179.125 176.600 0.135 0.000 0.985 76 E CA 3.002 59.479 56.400 0.129 0.000 0.814 76 E CB -0.351 29.406 29.700 0.094 0.000 0.752 76 E HN -0.252 8.190 8.360 0.138 0.000 0.466 77 A N 0.110 123.010 122.820 0.135 0.000 1.872 77 A HA -0.130 4.249 4.320 0.099 0.000 0.214 77 A C 1.944 179.603 177.584 0.125 0.000 1.187 77 A CA 3.111 55.217 52.037 0.114 0.000 0.614 77 A CB -0.479 18.579 19.000 0.096 0.000 0.826 77 A HN 0.231 8.260 8.150 0.144 0.208 0.442 78 V N -0.355 119.647 119.914 0.146 0.000 2.332 78 V HA -0.529 3.659 4.120 0.113 0.000 0.248 78 V C 1.915 178.085 176.094 0.126 0.000 1.055 78 V CA 4.252 66.624 62.300 0.121 0.000 1.038 78 V CB -1.259 30.614 31.823 0.084 0.000 0.651 78 V HN 0.521 8.697 8.190 0.169 0.115 0.450 79 K N -0.477 120.023 120.400 0.166 0.000 2.044 79 K HA -0.424 3.960 4.320 0.106 0.000 0.210 79 K C 1.900 178.600 176.600 0.168 0.000 1.049 79 K CA 3.883 60.270 56.287 0.167 0.000 0.927 79 K CB -0.520 32.108 32.500 0.214 0.000 0.713 79 K HN -0.599 7.776 8.250 0.218 0.007 0.443 80 D N -2.336 118.151 120.400 0.145 0.000 2.120 80 D HA -0.147 4.567 4.640 0.122 0.000 0.202 80 D C 2.271 178.645 176.300 0.123 0.000 0.972 80 D CA 3.080 57.154 54.000 0.123 0.000 0.837 80 D CB 0.177 41.036 40.800 0.098 0.000 0.989 80 D HN -0.670 7.784 8.370 0.139 0.000 0.469 81 N N 0.145 118.916 118.700 0.119 0.000 2.223 81 N HA -0.272 4.512 4.740 0.073 0.000 0.185 81 N C 2.107 177.679 175.510 0.103 0.000 1.016 81 N CA 2.671 55.777 53.050 0.093 0.000 0.863 81 N CB -0.141 38.390 38.487 0.073 0.000 0.983 81 N HN 0.330 8.672 8.380 0.120 0.110 0.429 82 F N 1.588 121.529 119.950 -0.014 0.000 2.171 82 F HA -0.277 4.214 4.527 -0.060 0.000 0.300 82 F C 1.266 177.069 175.800 0.004 0.000 1.090 82 F CA 4.155 62.133 58.000 -0.037 0.000 1.293 82 F CB 0.179 39.132 39.000 -0.078 0.000 1.013 82 F HN 0.300 8.639 8.300 0.269 0.123 0.486 83 L N -2.623 118.691 121.223 0.153 0.000 2.046 83 L HA -0.473 3.912 4.340 0.076 0.000 0.208 83 L C 2.152 179.044 176.870 0.037 0.000 1.077 83 L CA 3.193 58.086 54.840 0.088 0.000 0.747 83 L CB -0.433 41.698 42.059 0.121 0.000 0.896 83 L HN -0.774 7.589 8.230 0.222 0.000 0.432 84 E N -1.070 119.159 120.200 0.049 0.000 2.152 84 E HA -0.324 4.070 4.350 0.074 0.000 0.192 84 E C 2.530 179.157 176.600 0.045 0.000 0.983 84 E CA 2.884 59.319 56.400 0.059 0.000 0.818 84 E CB -0.133 29.609 29.700 0.069 0.000 0.758 84 E HN -0.652 7.749 8.360 0.067 0.000 0.467 85 L N 0.928 122.131 121.223 -0.033 0.000 1.994 85 L HA -0.398 3.968 4.340 0.043 0.000 0.208 85 L C 1.645 178.505 176.870 -0.018 0.000 1.071 85 L CA 3.518 58.313 54.840 -0.074 0.000 0.745 85 L CB -0.005 41.873 42.059 -0.301 0.000 0.892 85 L HN 0.258 8.247 8.230 -0.054 0.210 0.431 86 V N -1.965 117.857 119.914 -0.154 0.000 2.332 86 V HA -0.497 3.601 4.120 -0.038 0.000 0.248 86 V C 1.977 178.171 176.094 0.168 0.000 1.055 86 V CA 4.655 66.940 62.300 -0.026 0.000 1.038 86 V CB -0.519 31.265 31.823 -0.065 0.000 0.651 86 V HN -0.220 7.796 8.190 -0.290 0.000 0.450 87 L N -0.872 120.431 121.223 0.133 0.000 1.970 87 L HA -0.452 4.035 4.340 0.245 0.000 0.212 87 L C 1.755 178.720 176.870 0.157 0.000 1.071 87 L CA 3.622 58.568 54.840 0.178 0.000 0.751 87 L CB -0.448 41.689 42.059 0.130 0.000 0.889 87 L HN -0.494 7.779 8.230 0.072 0.000 0.432 88 Q N -2.572 117.302 119.800 0.124 0.000 2.226 88 Q HA -0.354 4.044 4.340 0.097 0.000 0.204 88 Q C 2.658 178.620 176.000 -0.064 0.000 0.975 88 Q CA 2.661 58.509 55.803 0.076 0.000 0.866 88 Q CB -0.739 28.061 28.738 0.103 0.000 0.915 88 Q HN 0.471 8.706 8.270 0.128 0.111 0.440 89 S N -0.068 115.613 115.700 -0.032 0.000 2.368 89 S HA -0.306 3.789 4.470 -0.625 0.000 0.225 89 S C 1.051 175.473 174.600 -0.296 0.000 1.030 89 S CA 3.370 61.417 58.200 -0.255 0.000 0.999 89 S CB -0.113 63.001 63.200 -0.145 0.000 0.844 89 S HN -0.152 8.106 8.310 0.112 0.119 0.459 90 Y N -2.937 117.312 120.300 -0.086 0.000 2.389 90 Y HA -0.152 4.172 4.550 -0.377 0.000 0.292 90 Y C 2.008 177.716 175.900 -0.320 0.000 1.117 90 Y CA 2.407 60.365 58.100 -0.236 0.000 1.195 90 Y CB 0.619 39.016 38.460 -0.106 0.000 1.076 90 Y HN -0.800 7.534 8.280 0.090 0.000 0.548 91 V N -5.229 114.679 119.914 -0.011 0.000 3.129 91 V HA -0.188 3.866 4.120 -0.110 0.000 0.259 91 V C -0.122 175.966 176.094 -0.010 0.000 1.116 91 V CA 1.584 63.835 62.300 -0.081 0.000 1.127 91 V CB -0.223 31.538 31.823 -0.104 0.000 0.742 91 V HN -0.265 7.976 8.190 0.085 0.000 0.474 92 H N -4.327 114.767 119.070 0.040 0.000 2.936 92 H HA -0.369 4.189 4.556 -0.116 -0.071 0.276 92 H C -1.085 174.256 175.328 0.022 0.000 1.216 92 H CA 0.407 56.457 56.048 0.003 0.000 1.132 92 H CB -3.076 26.741 29.762 0.092 0.000 1.303 92 H HN -0.455 7.704 8.280 0.007 0.125 0.370 93 H N -1.994 117.095 119.070 0.033 0.000 2.547 93 H HA -0.068 4.508 4.556 0.034 0.000 0.272 93 H C -0.341 174.988 175.328 0.001 0.000 0.989 93 H CA 1.096 57.153 56.048 0.016 0.000 1.214 93 H CB 0.315 30.077 29.762 -0.000 0.000 1.389 93 H HN -0.094 8.261 8.280 0.185 0.036 0.577 94 I N -1.433 119.064 120.570 -0.123 0.000 2.662 94 I HA -0.080 3.983 4.170 -0.179 0.000 0.291 94 I C 0.117 176.136 176.117 -0.164 0.000 1.046 94 I CA -1.005 60.184 61.300 -0.187 0.000 1.361 94 I CB 1.531 39.395 38.000 -0.228 0.000 1.429 94 I HN -0.694 7.410 8.210 -0.081 0.057 0.558 95 H N 8.423 127.382 119.070 -0.186 0.000 2.272 95 H HA -0.077 4.424 4.556 -0.093 0.000 0.320 95 H C 0.638 175.913 175.328 -0.089 0.000 1.072 95 H CA 3.286 59.266 56.048 -0.114 0.000 1.458 95 H CB 0.967 30.681 29.762 -0.079 0.000 1.456 95 H HN 0.185 8.468 8.280 0.005 0.000 0.551 96 K N -4.166 116.194 120.400 -0.066 0.000 2.941 96 K HA 0.193 4.461 4.320 -0.086 0.000 0.249 96 K C 1.870 178.496 176.600 0.043 0.000 2.165 96 K CA 1.005 57.257 56.287 -0.059 0.000 1.282 96 K CB 1.015 33.465 32.500 -0.083 0.000 2.449 96 K HN -0.165 8.154 8.250 0.115 0.000 0.426 97 K N 0.510 120.956 120.400 0.077 0.000 2.097 97 K HA -0.241 4.109 4.320 0.051 0.000 0.206 97 K C 2.344 178.968 176.600 0.039 0.000 1.049 97 K CA 2.436 58.757 56.287 0.056 0.000 0.933 97 K CB -0.325 32.206 32.500 0.052 0.000 0.717 97 K HN 0.333 8.659 8.250 0.126 0.000 0.442 98 R N -2.267 118.260 120.500 0.045 0.000 2.148 98 R HA -0.200 4.142 4.340 0.004 0.000 0.227 98 R C 2.317 178.636 176.300 0.031 0.000 1.103 98 R CA 2.814 58.929 56.100 0.026 0.000 0.983 98 R CB -0.303 30.012 30.300 0.025 0.000 0.874 98 R HN -0.133 8.172 8.270 0.060 0.000 0.451 99 F N 1.654 121.526 119.950 -0.130 0.000 2.113 99 F HA -0.281 4.149 4.527 -0.161 0.000 0.297 99 F C 1.317 177.042 175.800 -0.125 0.000 1.103 99 F CA 3.623 61.515 58.000 -0.179 0.000 1.248 99 F CB 0.080 38.870 39.000 -0.350 0.000 0.999 99 F HN -0.539 7.815 8.300 0.132 0.025 0.475 100 K N -2.167 118.196 120.400 -0.061 0.000 2.217 100 K HA -0.306 3.881 4.320 -0.222 0.000 0.202 100 K C 2.130 178.657 176.600 -0.122 0.000 1.051 100 K CA 2.276 58.493 56.287 -0.116 0.000 0.952 100 K CB -0.972 31.527 32.500 -0.002 0.000 0.736 100 K HN -0.719 7.575 8.250 0.073 0.000 0.453 101 D N 0.790 121.140 120.400 -0.084 0.000 2.097 101 D HA -0.195 4.402 4.640 -0.072 0.000 0.197 101 D C 2.147 178.390 176.300 -0.095 0.000 0.984 101 D CA 3.737 57.692 54.000 -0.075 0.000 0.826 101 D CB 0.354 41.126 40.800 -0.047 0.000 0.973 101 D HN -0.406 7.824 8.370 -0.052 0.108 0.460 102 I N -0.382 120.119 120.570 -0.114 0.000 2.163 102 I HA -0.539 3.592 4.170 -0.065 0.000 0.243 102 I C 1.897 177.927 176.117 -0.144 0.000 1.085 102 I CA 3.940 65.172 61.300 -0.112 0.000 1.347 102 I CB 0.000 37.929 38.000 -0.118 0.000 1.044 102 I HN 0.235 8.272 8.210 -0.110 0.107 0.408 103 T N 2.187 116.586 114.554 -0.258 0.000 2.720 103 T HA -0.487 3.735 4.350 -0.214 0.000 0.268 103 T C 2.129 176.750 174.700 -0.133 0.000 1.037 103 T CA 5.292 67.245 62.100 -0.245 0.000 1.144 103 T CB -0.394 68.250 68.868 -0.373 0.000 0.864 103 T HN -0.232 7.800 8.240 -0.346 0.000 0.444 104 E N 1.449 121.578 120.200 -0.118 0.000 2.051 104 E HA -0.257 4.045 4.350 -0.080 0.000 0.192 104 E C 2.575 179.157 176.600 -0.029 0.000 0.991 104 E CA 3.079 59.433 56.400 -0.077 0.000 0.799 104 E CB -0.421 29.232 29.700 -0.078 0.000 0.748 104 E HN -0.007 8.157 8.360 -0.139 0.113 0.449 105 S N 0.921 116.603 115.700 -0.031 0.000 2.382 105 S HA -0.324 4.165 4.470 0.032 0.000 0.228 105 S C 2.068 176.729 174.600 0.101 0.000 1.027 105 S CA 4.158 62.376 58.200 0.030 0.000 0.991 105 S CB -0.179 63.019 63.200 -0.004 0.000 0.823 105 S HN 0.312 8.479 8.310 -0.061 0.106 0.469 106 V N 2.972 122.908 119.914 0.036 0.000 2.270 106 V HA -0.451 3.696 4.120 0.045 0.000 0.245 106 V C 1.554 177.644 176.094 -0.006 0.000 1.043 106 V CA 4.206 66.524 62.300 0.029 0.000 1.014 106 V CB -0.634 31.223 31.823 0.056 0.000 0.645 106 V HN 0.325 8.440 8.190 -0.005 0.072 0.447 107 L N -0.944 120.251 121.223 -0.046 0.000 2.042 107 L HA -0.473 3.787 4.340 -0.134 0.000 0.210 107 L C 2.378 179.129 176.870 -0.199 0.000 1.076 107 L CA 3.459 58.206 54.840 -0.154 0.000 0.749 107 L CB -0.718 41.214 42.059 -0.211 0.000 0.893 107 L HN 0.436 8.529 8.230 -0.046 0.110 0.432 108 Y N -0.133 120.058 120.300 -0.182 0.000 2.081 108 Y HA -0.493 3.976 4.550 -0.135 0.000 0.280 108 Y C 1.975 177.882 175.900 0.013 0.000 1.163 108 Y CA 3.603 61.647 58.100 -0.094 0.000 1.135 108 Y CB -0.186 38.247 38.460 -0.045 0.000 0.970 108 Y HN 0.406 8.626 8.280 0.084 0.111 0.498 109 T N 2.218 116.788 114.554 0.027 0.000 2.746 109 T HA -0.490 3.767 4.350 -0.155 0.000 0.267 109 T C 1.779 176.498 174.700 0.032 0.000 1.039 109 T CA 5.287 67.385 62.100 -0.002 0.000 1.142 109 T CB -0.052 68.911 68.868 0.158 0.000 0.866 109 T HN -0.311 8.055 8.240 0.211 0.000 0.444 110 L N 0.276 121.521 121.223 0.037 0.000 2.083 110 L HA -0.516 3.910 4.340 0.144 0.000 0.209 110 L C 1.785 178.743 176.870 0.145 0.000 1.083 110 L CA 3.522 58.407 54.840 0.075 0.000 0.752 110 L CB -0.559 41.486 42.059 -0.023 0.000 0.899 110 L HN 0.476 8.601 8.230 0.003 0.107 0.433 111 H N -1.489 117.543 119.070 -0.063 0.000 2.387 111 H HA -0.371 4.149 4.556 -0.059 0.000 0.299 111 H C 2.357 177.612 175.328 -0.121 0.000 1.090 111 H CA 3.012 59.009 56.048 -0.085 0.000 1.332 111 H CB 0.253 29.960 29.762 -0.091 0.000 1.386 111 H HN 0.057 8.404 8.280 0.126 0.009 0.516 112 A N -0.656 122.140 122.820 -0.040 0.000 1.898 112 A HA -0.228 4.015 4.320 -0.128 0.000 0.216 112 A C 2.011 179.593 177.584 -0.003 0.000 1.181 112 A CA 3.208 55.195 52.037 -0.082 0.000 0.620 112 A CB -0.615 18.296 19.000 -0.149 0.000 0.819 112 A HN -0.342 7.654 8.150 -0.080 0.105 0.442 113 V N -0.827 119.121 119.914 0.057 0.000 2.358 113 V HA -0.488 3.664 4.120 0.054 0.000 0.246 113 V C 1.667 177.795 176.094 0.057 0.000 1.047 113 V CA 3.910 66.263 62.300 0.088 0.000 1.035 113 V CB -1.145 30.815 31.823 0.227 0.000 0.658 113 V HN 0.114 8.349 8.190 0.075 0.000 0.452 114 K N 0.018 120.451 120.400 0.055 0.000 2.074 114 K HA -0.409 3.934 4.320 0.038 0.000 0.209 114 K C 2.132 178.711 176.600 -0.035 0.000 1.048 114 K CA 3.596 59.890 56.287 0.011 0.000 0.926 114 K CB -0.606 31.880 32.500 -0.024 0.000 0.713 114 K HN 0.142 8.332 8.250 0.077 0.106 0.444 115 D N -1.117 119.243 120.400 -0.067 0.000 2.084 115 D HA -0.229 4.349 4.640 -0.103 0.000 0.196 115 D C 2.194 178.464 176.300 -0.050 0.000 0.985 115 D CA 3.627 57.567 54.000 -0.099 0.000 0.826 115 D CB 0.275 40.957 40.800 -0.197 0.000 0.978 115 D HN -0.569 7.752 8.370 -0.066 0.009 0.456 116 E N -0.742 119.448 120.200 -0.016 0.000 2.204 116 E HA -0.273 4.091 4.350 0.022 0.000 0.194 116 E C 2.777 179.374 176.600 -0.006 0.000 0.989 116 E CA 2.417 58.824 56.400 0.012 0.000 0.824 116 E CB 0.022 29.745 29.700 0.038 0.000 0.756 116 E HN -0.703 7.649 8.360 -0.013 0.000 0.477 117 I N 0.029 120.592 120.570 -0.011 0.000 2.142 117 I HA -0.471 3.684 4.170 -0.025 0.000 0.240 117 I C 1.606 177.713 176.117 -0.016 0.000 1.078 117 I CA 4.086 65.377 61.300 -0.016 0.000 1.343 117 I CB -0.175 37.823 38.000 -0.004 0.000 1.046 117 I HN 0.458 8.651 8.210 -0.005 0.014 0.405 118 A N -1.996 120.813 122.820 -0.019 0.000 2.119 118 A HA -0.169 4.140 4.320 -0.018 0.000 0.217 118 A C 1.379 178.951 177.584 -0.019 0.000 1.153 118 A CA 2.077 54.101 52.037 -0.022 0.000 0.692 118 A CB -0.449 18.532 19.000 -0.031 0.000 0.799 118 A HN -0.431 7.706 8.150 -0.022 0.000 0.458 119 R N -1.463 119.027 120.500 -0.016 0.000 2.115 119 R HA -0.207 4.128 4.340 -0.008 0.000 0.226 119 R C 1.771 178.070 176.300 -0.003 0.000 1.100 119 R CA 2.405 58.502 56.100 -0.006 0.000 0.980 119 R CB 0.275 30.581 30.300 0.010 0.000 0.875 119 R HN -0.164 7.940 8.270 -0.017 0.156 0.445 120 E N -2.704 117.492 120.200 -0.008 0.000 2.086 120 E HA -0.076 4.270 4.350 -0.008 0.000 0.190 120 E C -0.166 176.427 176.600 -0.012 0.000 0.975 120 E CA 0.735 57.129 56.400 -0.010 0.000 0.813 120 E CB 0.965 30.656 29.700 -0.016 0.000 0.768 120 E HN -0.599 7.755 8.360 -0.010 0.000 0.457 121 D N -1.524 118.868 120.400 -0.014 0.000 8.956 121 D HA -0.215 4.417 4.640 -0.014 0.000 0.275 121 D C -1.388 174.904 176.300 -0.014 0.000 2.495 121 D CA 0.883 54.875 54.000 -0.013 0.000 2.321 121 D CB 0.349 41.142 40.800 -0.012 0.000 0.956 121 D HN -0.174 8.187 8.370 -0.015 0.000 0.669 122 S N 2.639 118.331 115.700 -0.013 0.000 2.610 122 S HA 0.212 4.673 4.470 -0.015 0.000 0.273 122 S C -0.366 174.227 174.600 -0.011 0.000 1.274 122 S CA -0.238 57.954 58.200 -0.013 0.000 1.023 122 S CB 1.153 64.345 63.200 -0.013 0.000 0.962 122 S HN 0.048 8.351 8.310 -0.012 0.000 0.523 123 R N 0.000 120.493 120.500 -0.011 0.000 2.786 123 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 123 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 123 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 123 R HN 0.000 8.262 8.270 -0.013 0.000 0.535