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 1psu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHKAWQNAHA XYENDACAKA LGIDIISXDE GFAVVTXTVT AQXLNGHQSC DATA SEQUENCE HGGQLFSLAD TAFAYACNSQ GLAAVASACT IDFLRPGFAG DTLTATAQVR DATA SEQUENCE HQGKQTGVYD IEIVNQQQKT VALFRGKSHR IGGTIT 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.785 174.600 0.308 0.000 1.055 2 S CA 0.000 58.319 58.200 0.198 0.000 1.107 2 S CB 0.000 63.343 63.200 0.238 0.000 0.593 3 H N 1.966 121.158 119.070 0.203 0.000 2.387 3 H HA 0.225 4.781 4.556 -0.000 0.000 0.299 3 H C 1.762 177.205 175.328 0.192 0.000 1.090 3 H CA 2.396 58.572 56.048 0.213 0.000 1.332 3 H CB 0.066 29.905 29.762 0.127 0.000 1.386 3 H HN 0.397 8.677 8.280 -0.000 0.000 0.516 4 K N -0.309 120.139 120.400 0.080 0.000 2.057 4 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 4 K C 2.434 179.029 176.600 -0.009 0.000 1.050 4 K CA 0.902 57.191 56.287 0.003 0.000 0.935 4 K CB -0.111 32.415 32.500 0.043 0.000 0.715 4 K HN 0.318 8.568 8.250 -0.000 0.000 0.439 5 A N 0.789 123.613 122.820 0.007 0.000 1.908 5 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 5 A C 1.886 179.397 177.584 -0.122 0.000 1.181 5 A CA 1.364 53.359 52.037 -0.070 0.000 0.627 5 A CB -0.972 17.965 19.000 -0.104 0.000 0.818 5 A HN 0.467 8.617 8.150 -0.000 0.000 0.445 6 W N 0.031 121.263 121.300 -0.114 0.000 2.388 6 W HA -0.160 4.500 4.660 -0.000 0.000 0.294 6 W C 2.766 179.138 176.519 -0.246 0.000 1.212 6 W CA 1.396 58.604 57.345 -0.229 0.000 1.271 6 W CB -0.146 29.215 29.460 -0.165 0.000 1.126 6 W HN 0.448 8.628 8.180 -0.000 0.000 0.535 7 Q N -0.088 119.749 119.800 0.061 0.000 2.061 7 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 7 Q C 1.908 177.954 176.000 0.077 0.000 0.984 7 Q CA 1.427 57.268 55.803 0.062 0.000 0.846 7 Q CB -0.600 28.107 28.738 -0.052 0.000 0.902 7 Q HN 0.356 8.626 8.270 -0.000 0.000 0.421 8 N N 0.706 119.416 118.700 0.017 0.000 2.120 8 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 8 N C 1.767 177.296 175.510 0.033 0.000 1.024 8 N CA 1.340 54.392 53.050 0.003 0.000 0.852 8 N CB -0.312 38.150 38.487 -0.042 0.000 1.003 8 N HN 0.227 8.607 8.380 -0.000 0.000 0.424 9 A N 1.699 124.532 122.820 0.022 0.000 1.902 9 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 9 A C 1.891 179.625 177.584 0.251 0.000 1.181 9 A CA 1.300 53.424 52.037 0.146 0.000 0.623 9 A CB -0.777 18.154 19.000 -0.115 0.000 0.818 9 A HN 0.310 8.460 8.150 -0.000 0.000 0.443 10 H N 0.015 119.240 119.070 0.258 0.000 2.387 10 H HA 0.137 4.693 4.556 -0.000 0.000 0.299 10 H C 1.667 177.118 175.328 0.204 0.000 1.090 10 H CA 0.635 56.829 56.048 0.244 0.000 1.332 10 H CB -0.802 29.072 29.762 0.187 0.000 1.386 10 H HN 0.551 8.831 8.280 -0.000 0.000 0.516 14 E N 0.843 121.158 120.200 0.191 0.000 2.171 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 14 E C 0.127 176.715 176.600 -0.020 0.000 0.997 14 E CA 1.432 57.874 56.400 0.071 0.000 0.810 14 E CB -0.108 29.651 29.700 0.098 0.000 0.738 14 E HN 0.369 8.729 8.360 -0.000 0.000 0.467 15 N N 1.069 119.761 118.700 -0.013 0.000 2.389 15 N HA 0.017 4.757 4.740 -0.000 0.000 0.260 15 N C -0.807 174.670 175.510 -0.056 0.000 1.191 15 N CA 0.120 53.149 53.050 -0.036 0.000 0.885 15 N CB 0.708 39.184 38.487 -0.018 0.000 1.162 15 N HN -0.018 8.362 8.380 -0.000 0.000 0.512 16 D N 0.766 121.104 120.400 -0.103 0.000 2.485 16 D HA 0.336 4.976 4.640 -0.000 0.000 0.256 16 D C 0.915 177.134 176.300 -0.135 0.000 1.141 16 D CA -0.388 53.557 54.000 -0.092 0.000 0.942 16 D CB 0.989 41.770 40.800 -0.033 0.000 1.003 16 D HN 0.152 8.522 8.370 -0.000 0.000 0.507 17 A N 1.992 124.762 122.820 -0.084 0.000 1.902 17 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 17 A C 2.354 179.908 177.584 -0.051 0.000 1.181 17 A CA 1.028 53.023 52.037 -0.071 0.000 0.623 17 A CB -0.485 18.488 19.000 -0.043 0.000 0.818 17 A HN 0.680 8.830 8.150 -0.000 0.000 0.443 18 C N -0.931 118.353 119.300 -0.026 0.000 2.413 18 C HA 0.018 4.478 4.460 -0.000 0.000 0.276 18 C C 3.309 178.301 174.990 0.003 0.000 1.236 18 C CA 0.812 59.829 59.018 -0.001 0.000 1.735 18 C CB -1.449 26.302 27.740 0.018 0.000 2.031 18 C HN 0.707 8.937 8.230 -0.000 0.000 0.474 19 A N 0.931 123.751 122.820 -0.001 0.000 1.858 19 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 19 A C 2.177 179.762 177.584 0.002 0.000 1.190 19 A CA 1.801 53.854 52.037 0.028 0.000 0.617 19 A CB -0.518 18.530 19.000 0.079 0.000 0.827 19 A HN 0.695 8.845 8.150 -0.000 0.000 0.443 20 K N -0.328 120.010 120.400 -0.103 0.000 2.026 20 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 20 K C 2.304 178.895 176.600 -0.015 0.000 1.048 20 K CA 1.190 57.429 56.287 -0.080 0.000 0.929 20 K CB -0.415 31.987 32.500 -0.164 0.000 0.713 20 K HN 0.435 8.685 8.250 -0.000 0.000 0.439 21 A N 1.399 124.207 122.820 -0.020 0.000 1.978 21 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 21 A C 1.992 179.586 177.584 0.016 0.000 1.170 21 A CA 1.314 53.350 52.037 -0.001 0.000 0.636 21 A CB -0.483 18.515 19.000 -0.003 0.000 0.810 21 A HN 0.207 8.357 8.150 -0.000 0.000 0.448 22 L N -1.317 119.920 121.223 0.023 0.000 2.591 22 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 22 L C 1.494 178.389 176.870 0.040 0.000 1.133 22 L CA 0.469 55.329 54.840 0.034 0.000 0.880 22 L CB -0.061 42.021 42.059 0.038 0.000 1.033 22 L HN 0.586 8.816 8.230 -0.000 0.000 0.450 23 G N 1.236 110.064 108.800 0.047 0.000 2.198 23 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 23 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 23 G C 0.112 175.054 174.900 0.069 0.000 1.042 23 G CA -0.162 44.974 45.100 0.059 0.000 0.791 23 G HN 0.297 8.587 8.290 -0.000 0.000 0.502 24 I N 0.864 121.488 120.570 0.091 0.000 2.371 24 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 24 I C -0.230 175.959 176.117 0.119 0.000 1.028 24 I CA -0.346 61.001 61.300 0.078 0.000 1.345 24 I CB 0.878 38.915 38.000 0.062 0.000 1.407 24 I HN 0.004 8.214 8.210 -0.000 0.000 0.501 25 D N 7.080 127.477 120.400 -0.006 0.000 2.350 25 D HA 0.487 5.127 4.640 -0.000 0.000 0.245 25 D C -0.325 175.845 176.300 -0.217 0.000 1.036 25 D CA -0.333 53.599 54.000 -0.113 0.000 0.848 25 D CB 2.775 43.541 40.800 -0.055 0.000 1.307 25 D HN 0.264 8.634 8.370 -0.000 0.000 0.469 26 I N 2.667 123.025 120.570 -0.352 0.000 2.325 26 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 26 I C 1.553 177.640 176.117 -0.050 0.000 1.019 26 I CA -0.337 60.770 61.300 -0.321 0.000 1.302 26 I CB 1.050 38.759 38.000 -0.484 0.000 1.401 26 I HN 0.391 8.601 8.210 -0.000 0.000 0.485 27 I N 1.417 121.969 120.570 -0.030 0.000 4.187 27 I HA 0.348 4.518 4.170 -0.000 0.000 0.326 27 I C 0.628 176.888 176.117 0.238 0.000 1.302 27 I CA 0.107 61.480 61.300 0.123 0.000 1.196 27 I CB 0.761 38.786 38.000 0.043 0.000 1.095 27 I HN 0.498 8.708 8.210 -0.000 0.000 0.411 31 E N 0.323 120.567 120.200 0.074 0.000 2.406 31 E HA 0.384 4.734 4.350 -0.000 0.000 0.258 31 E C 0.649 177.326 176.600 0.128 0.000 1.043 31 E CA 1.016 57.461 56.400 0.074 0.000 0.929 31 E CB -0.210 29.520 29.700 0.049 0.000 0.969 31 E HN 0.670 9.030 8.360 -0.000 0.000 0.462 32 G N 4.337 113.241 108.800 0.173 0.000 2.221 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 32 G C -0.513 174.596 174.900 0.349 0.000 1.041 32 G CA 0.480 45.757 45.100 0.295 0.000 0.807 32 G HN 0.490 8.780 8.290 -0.000 0.000 0.502 33 F N -0.165 119.828 119.950 0.071 0.000 2.604 33 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 33 F C -0.563 175.207 175.800 -0.050 0.000 1.136 33 F CA -0.197 57.819 58.000 0.027 0.000 0.989 33 F CB 1.539 40.536 39.000 -0.004 0.000 1.258 33 F HN 0.795 9.095 8.300 -0.000 0.000 0.451 34 A N 4.511 126.898 122.820 -0.721 0.000 2.520 34 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 34 A C -2.220 174.941 177.584 -0.705 0.000 1.051 34 A CA -0.720 50.952 52.037 -0.608 0.000 0.690 34 A CB 1.767 20.581 19.000 -0.310 0.000 1.281 34 A HN 0.689 8.839 8.150 -0.000 0.000 0.402 35 V N 1.861 121.454 119.914 -0.535 0.000 2.531 35 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 35 V C -0.477 175.452 176.094 -0.275 0.000 1.034 35 V CA -0.541 61.538 62.300 -0.367 0.000 0.865 35 V CB 1.467 33.148 31.823 -0.238 0.000 0.995 35 V HN 0.778 8.968 8.190 -0.000 0.000 0.424 36 V N 3.775 123.552 119.914 -0.228 0.000 2.914 36 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 36 V C 0.081 176.098 176.094 -0.128 0.000 1.084 36 V CA -0.083 62.096 62.300 -0.203 0.000 0.963 36 V CB 2.926 34.612 31.823 -0.228 0.000 1.025 36 V HN 1.025 9.215 8.190 -0.000 0.000 0.432 40 V N 3.251 123.189 119.914 0.039 0.000 2.479 40 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 40 V C 0.975 177.099 176.094 0.050 0.000 1.031 40 V CA 0.206 62.533 62.300 0.045 0.000 1.038 40 V CB 1.151 33.002 31.823 0.046 0.000 0.981 40 V HN 0.958 9.148 8.190 -0.000 0.000 0.478 41 T N 3.730 118.314 114.554 0.049 0.000 2.945 41 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 41 T C 1.148 175.878 174.700 0.051 0.000 1.025 41 T CA 0.081 62.209 62.100 0.047 0.000 1.039 41 T CB 1.723 70.616 68.868 0.042 0.000 1.068 41 T HN 0.783 9.023 8.240 -0.000 0.000 0.497 42 A N 2.368 125.215 122.820 0.046 0.000 2.125 42 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 42 A C 1.142 178.754 177.584 0.047 0.000 1.156 42 A CA 1.068 53.132 52.037 0.045 0.000 0.671 42 A CB -0.493 18.529 19.000 0.036 0.000 0.794 42 A HN 0.790 8.940 8.150 -0.000 0.000 0.459 46 N N 0.143 118.599 118.700 -0.406 0.000 2.547 46 N HA 0.327 5.067 4.740 -0.000 0.000 0.301 46 N C 0.999 176.350 175.510 -0.265 0.000 1.328 46 N CA 0.017 52.767 53.050 -0.499 0.000 0.932 46 N CB 0.057 38.121 38.487 -0.705 0.000 1.104 46 N HN 0.630 9.010 8.380 -0.000 0.000 0.548 47 G N -2.765 105.808 108.800 -0.378 0.000 2.956 47 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.207 47 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.207 47 G C -0.039 174.568 174.900 -0.490 0.000 1.162 47 G CA 0.282 45.132 45.100 -0.416 0.000 0.796 47 G HN 0.618 8.908 8.290 -0.000 0.000 0.527 48 H N -0.740 118.314 119.070 -0.028 0.000 2.649 48 H HA 0.202 4.758 4.556 -0.000 0.000 0.258 48 H C 0.748 176.114 175.328 0.064 0.000 1.165 48 H CA -0.173 55.884 56.048 0.014 0.000 1.006 48 H CB 0.278 30.048 29.762 0.013 0.000 1.743 48 H HN 0.439 8.719 8.280 -0.000 0.000 0.609 49 Q N -0.035 119.822 119.800 0.095 0.000 2.481 49 Q HA -0.159 4.181 4.340 -0.000 0.000 0.258 49 Q C 0.038 176.171 176.000 0.221 0.000 0.961 49 Q CA 1.067 56.947 55.803 0.129 0.000 1.121 49 Q CB -1.404 27.413 28.738 0.130 0.000 1.503 49 Q HN 0.228 8.498 8.270 -0.000 0.000 0.544 50 S N -1.073 114.693 115.700 0.111 0.000 2.578 50 S HA 0.515 4.985 4.470 -0.000 0.000 0.301 50 S C -0.021 174.513 174.600 -0.110 0.000 1.091 50 S CA -0.641 57.560 58.200 0.002 0.000 1.032 50 S CB 1.660 64.841 63.200 -0.030 0.000 1.064 50 S HN 0.413 8.723 8.310 -0.000 0.000 0.508 51 C N 5.053 124.284 119.300 -0.115 0.000 2.657 51 C HA 0.250 4.710 4.460 -0.000 0.000 0.420 51 C C 0.524 175.459 174.990 -0.093 0.000 1.323 51 C CA -0.169 58.807 59.018 -0.069 0.000 1.894 51 C CB -1.076 26.648 27.740 -0.027 0.000 2.681 51 C HN 0.850 9.080 8.230 -0.000 0.000 0.613 52 H N 3.083 122.148 119.070 -0.007 0.000 2.707 52 H HA 0.148 4.704 4.556 -0.000 0.000 0.359 52 H C 1.298 176.626 175.328 -0.001 0.000 1.113 52 H CA 1.188 57.223 56.048 -0.021 0.000 1.422 52 H CB 1.181 30.941 29.762 -0.004 0.000 1.443 52 H HN 0.971 9.251 8.280 -0.000 0.000 0.591 53 G N 2.285 111.146 108.800 0.101 0.000 2.442 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 53 G C 1.751 176.820 174.900 0.281 0.000 1.141 53 G CA 0.702 45.854 45.100 0.087 0.000 0.763 53 G HN 0.696 8.986 8.290 -0.000 0.000 0.554 54 G N 0.187 109.101 108.800 0.189 0.000 2.442 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 54 G C 1.830 176.870 174.900 0.232 0.000 1.141 54 G CA 1.296 46.505 45.100 0.181 0.000 0.763 54 G HN 0.469 8.759 8.290 -0.000 0.000 0.554 55 Q N -0.279 119.638 119.800 0.194 0.000 2.123 55 Q HA 0.190 4.530 4.340 -0.000 0.000 0.199 55 Q C 2.647 178.745 176.000 0.163 0.000 0.966 55 Q CA 0.612 56.510 55.803 0.158 0.000 0.845 55 Q CB -0.253 28.563 28.738 0.131 0.000 0.907 55 Q HN 0.457 8.727 8.270 -0.000 0.000 0.439 56 L N -0.918 120.435 121.223 0.218 0.000 2.093 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 56 L C 2.053 179.029 176.870 0.176 0.000 1.085 56 L CA 0.893 55.855 54.840 0.204 0.000 0.755 56 L CB -0.380 41.880 42.059 0.335 0.000 0.904 56 L HN 0.253 8.483 8.230 -0.000 0.000 0.435 57 F N 0.763 120.817 119.950 0.174 0.000 2.102 57 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 57 F C 2.644 178.469 175.800 0.041 0.000 1.105 57 F CA 1.819 59.903 58.000 0.139 0.000 1.239 57 F CB -0.180 38.944 39.000 0.206 0.000 0.991 57 F HN -0.067 8.233 8.300 -0.000 0.000 0.474 58 S N 0.633 116.433 115.700 0.167 0.000 2.383 58 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 58 S C 1.860 176.413 174.600 -0.078 0.000 1.030 58 S CA 1.370 59.605 58.200 0.058 0.000 1.002 58 S CB -0.657 62.617 63.200 0.123 0.000 0.829 58 S HN 0.414 8.724 8.310 -0.000 0.000 0.467 59 L N 1.694 122.870 121.223 -0.078 0.000 2.056 59 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 59 L C 2.334 179.062 176.870 -0.237 0.000 1.078 59 L CA 1.778 56.551 54.840 -0.111 0.000 0.749 59 L CB -0.935 41.084 42.059 -0.066 0.000 0.901 59 L HN 0.231 8.461 8.230 -0.000 0.000 0.433 60 A N -1.000 121.586 122.820 -0.389 0.000 1.930 60 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 60 A C 2.070 179.171 177.584 -0.806 0.000 1.175 60 A CA 1.749 53.382 52.037 -0.673 0.000 0.627 60 A CB -0.911 17.504 19.000 -0.976 0.000 0.815 60 A HN 0.541 8.691 8.150 -0.000 0.000 0.443 61 D N -1.204 118.741 120.400 -0.758 0.000 2.219 61 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 61 D C 1.891 178.080 176.300 -0.186 0.000 0.970 61 D CA 1.685 55.406 54.000 -0.465 0.000 0.851 61 D CB -0.020 40.525 40.800 -0.425 0.000 0.943 61 D HN 0.354 8.724 8.370 -0.000 0.000 0.488 62 T N -0.726 113.742 114.554 -0.142 0.000 2.737 62 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 62 T C 1.920 176.663 174.700 0.071 0.000 1.038 62 T CA 1.329 63.444 62.100 0.024 0.000 1.144 62 T CB -0.401 68.483 68.868 0.026 0.000 0.866 62 T HN 0.225 8.465 8.240 -0.000 0.000 0.434 63 A N 1.280 124.051 122.820 -0.081 0.000 1.902 63 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 63 A C 2.005 179.582 177.584 -0.011 0.000 1.181 63 A CA 1.304 53.286 52.037 -0.093 0.000 0.623 63 A CB -0.902 17.990 19.000 -0.180 0.000 0.818 63 A HN 0.465 8.615 8.150 -0.000 0.000 0.443 64 F N 1.285 121.090 119.950 -0.242 0.000 2.102 64 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 64 F C 2.486 178.135 175.800 -0.252 0.000 1.105 64 F CA 0.860 58.724 58.000 -0.227 0.000 1.239 64 F CB -0.975 37.894 39.000 -0.218 0.000 0.991 64 F HN 0.259 8.559 8.300 -0.000 0.000 0.474 65 A N -0.362 122.247 122.820 -0.351 0.000 1.883 65 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 65 A C 2.169 179.488 177.584 -0.443 0.000 1.186 65 A CA 1.885 53.620 52.037 -0.502 0.000 0.624 65 A CB -1.653 17.122 19.000 -0.374 0.000 0.822 65 A HN 0.494 8.644 8.150 -0.000 0.000 0.444 66 Y N -0.162 119.984 120.300 -0.257 0.000 2.224 66 Y HA -0.071 4.479 4.550 -0.000 0.000 0.289 66 Y C 2.917 178.676 175.900 -0.234 0.000 1.146 66 Y CA 1.022 58.983 58.100 -0.230 0.000 1.182 66 Y CB -0.506 37.819 38.460 -0.225 0.000 0.983 66 Y HN 0.334 8.614 8.280 -0.000 0.000 0.524 67 A N -0.606 122.163 122.820 -0.084 0.000 1.898 67 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 67 A C 2.210 179.700 177.584 -0.157 0.000 1.181 67 A CA 1.532 53.542 52.037 -0.046 0.000 0.620 67 A CB -1.442 17.619 19.000 0.102 0.000 0.819 67 A HN 0.694 8.844 8.150 -0.000 0.000 0.442 68 C N -1.522 117.439 119.300 -0.565 0.000 2.576 68 C HA 0.260 4.720 4.460 -0.000 0.000 0.267 68 C C 1.444 176.242 174.990 -0.320 0.000 1.364 68 C CA 0.381 58.986 59.018 -0.689 0.000 1.723 68 C CB -1.392 25.693 27.740 -1.091 0.000 1.778 68 C HN 0.512 8.742 8.230 -0.000 0.000 0.572 69 N N 1.080 119.613 118.700 -0.279 0.000 2.181 69 N HA 0.013 4.753 4.740 -0.000 0.000 0.207 69 N C 1.745 177.172 175.510 -0.140 0.000 1.182 69 N CA 1.008 53.928 53.050 -0.217 0.000 0.893 69 N CB 0.359 38.670 38.487 -0.294 0.000 1.032 69 N HN 0.766 9.146 8.380 -0.000 0.000 0.513 70 S N 0.633 116.271 115.700 -0.104 0.000 2.440 70 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 70 S C 1.572 176.153 174.600 -0.031 0.000 1.010 70 S CA 0.986 59.148 58.200 -0.063 0.000 0.972 70 S CB -0.089 63.089 63.200 -0.037 0.000 0.774 70 S HN 0.149 8.459 8.310 -0.000 0.000 0.501 71 Q N 0.891 120.680 119.800 -0.017 0.000 2.435 71 Q HA 0.374 4.714 4.340 -0.000 0.000 0.207 71 Q C 1.655 177.645 176.000 -0.018 0.000 0.956 71 Q CA 0.728 56.529 55.803 -0.004 0.000 0.917 71 Q CB -0.419 28.326 28.738 0.011 0.000 0.997 71 Q HN 0.751 9.021 8.270 -0.000 0.000 0.497 72 G N -0.534 108.244 108.800 -0.037 0.000 2.176 72 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 72 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 72 G C -0.284 174.589 174.900 -0.044 0.000 0.986 72 G CA -0.298 44.779 45.100 -0.037 0.000 0.643 72 G HN 0.246 8.536 8.290 -0.000 0.000 0.522 73 L N 1.452 122.644 121.223 -0.052 0.000 2.294 73 L HA 0.728 5.068 4.340 -0.000 0.000 0.283 73 L C 1.052 177.873 176.870 -0.081 0.000 1.015 73 L CA -0.566 54.239 54.840 -0.057 0.000 0.831 73 L CB 1.673 43.704 42.059 -0.047 0.000 1.217 73 L HN 0.329 8.559 8.230 -0.000 0.000 0.420 74 A N 3.312 126.084 122.820 -0.081 0.000 2.580 74 A HA 0.464 4.784 4.320 -0.000 0.000 0.244 74 A C 0.320 177.843 177.584 -0.101 0.000 1.045 74 A CA 0.605 52.584 52.037 -0.097 0.000 0.761 74 A CB -0.039 18.916 19.000 -0.074 0.000 0.962 74 A HN 0.833 8.983 8.150 -0.000 0.000 0.512 75 A N 2.186 124.924 122.820 -0.136 0.000 2.539 75 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 75 A C -0.689 176.799 177.584 -0.161 0.000 1.073 75 A CA -0.303 51.657 52.037 -0.129 0.000 0.700 75 A CB 1.511 20.417 19.000 -0.156 0.000 1.296 75 A HN 1.913 10.063 8.150 -0.000 0.000 0.405 76 V N 0.052 119.917 119.914 -0.081 0.000 3.141 76 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 76 V C 0.077 176.154 176.094 -0.027 0.000 1.157 76 V CA -0.125 62.124 62.300 -0.085 0.000 1.041 76 V CB 2.153 33.974 31.823 -0.004 0.000 1.071 76 V HN 1.839 10.029 8.190 -0.000 0.000 0.441 77 A N 1.766 124.593 122.820 0.011 0.000 2.320 77 A HA 0.572 4.892 4.320 -0.000 0.000 0.287 77 A C 0.882 178.573 177.584 0.179 0.000 1.181 77 A CA 0.386 52.552 52.037 0.214 0.000 0.831 77 A CB 0.764 19.991 19.000 0.378 0.000 1.102 77 A HN 1.383 9.533 8.150 -0.000 0.000 0.513 78 S N 1.493 117.306 115.700 0.188 0.000 2.497 78 S HA 0.576 5.046 4.470 -0.000 0.000 0.218 78 S C 0.609 175.268 174.600 0.098 0.000 1.023 78 S CA 0.565 58.824 58.200 0.099 0.000 0.913 78 S CB 0.016 63.260 63.200 0.073 0.000 0.800 78 S HN 2.021 10.331 8.310 -0.000 0.000 0.505 79 A N 0.167 123.067 122.820 0.133 0.000 2.608 79 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 79 A C -0.910 176.694 177.584 0.034 0.000 1.066 79 A CA -0.463 51.618 52.037 0.074 0.000 0.676 79 A CB 0.928 19.947 19.000 0.032 0.000 1.277 79 A HN 1.407 9.557 8.150 -0.000 0.000 0.413 80 C N -0.885 118.385 119.300 -0.050 0.000 3.302 80 C HA 0.893 5.353 4.460 -0.000 0.000 0.347 80 C C -0.663 174.151 174.990 -0.293 0.000 1.218 80 C CA -0.318 58.532 59.018 -0.279 0.000 1.234 80 C CB 0.927 28.472 27.740 -0.325 0.000 1.551 80 C HN 1.230 9.460 8.230 -0.000 0.000 0.501 81 T N 2.490 116.753 114.554 -0.484 0.000 2.876 81 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 81 T C -0.906 173.556 174.700 -0.396 0.000 1.014 81 T CA -0.275 61.637 62.100 -0.313 0.000 0.986 81 T CB 1.539 70.276 68.868 -0.218 0.000 1.021 81 T HN 0.971 9.211 8.240 -0.000 0.000 0.458 82 I N 1.717 122.160 120.570 -0.211 0.000 2.582 82 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 82 I C -1.485 174.472 176.117 -0.268 0.000 1.066 82 I CA -0.644 60.520 61.300 -0.227 0.000 1.053 82 I CB 1.702 39.616 38.000 -0.142 0.000 1.241 82 I HN 0.508 8.718 8.210 -0.000 0.000 0.421 83 D N 7.554 127.777 120.400 -0.295 0.000 2.481 83 D HA 0.302 4.942 4.640 -0.000 0.000 0.246 83 D C -1.228 174.920 176.300 -0.252 0.000 1.109 83 D CA -0.050 53.837 54.000 -0.190 0.000 0.845 83 D CB 1.592 42.343 40.800 -0.081 0.000 1.160 83 D HN 0.220 8.590 8.370 -0.000 0.000 0.534 84 F N 2.050 122.027 119.950 0.044 0.000 2.424 84 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 84 F C 1.551 177.359 175.800 0.014 0.000 1.110 84 F CA -0.455 57.564 58.000 0.033 0.000 1.161 84 F CB 1.207 40.227 39.000 0.033 0.000 1.115 84 F HN 0.234 8.534 8.300 -0.000 0.000 0.507 85 L N 2.354 123.665 121.223 0.146 0.000 2.445 85 L HA 0.351 4.691 4.340 -0.000 0.000 0.207 85 L C 0.428 177.336 176.870 0.063 0.000 1.053 85 L CA 0.160 55.049 54.840 0.082 0.000 0.841 85 L CB 0.119 42.204 42.059 0.043 0.000 1.074 85 L HN 0.440 8.670 8.230 -0.000 0.000 0.479 86 R N -0.351 120.179 120.500 0.050 0.000 2.771 86 R HA 0.469 4.809 4.340 -0.000 0.000 0.274 86 R C -2.646 173.612 176.300 -0.070 0.000 0.987 86 R CA -1.783 54.314 56.100 -0.004 0.000 0.908 86 R CB 1.335 31.632 30.300 -0.005 0.000 1.213 86 R HN -0.220 8.050 8.270 -0.000 0.000 0.468 87 P HA 0.142 4.562 4.420 -0.000 0.000 0.274 87 P C -0.476 176.484 177.300 -0.567 0.000 1.246 87 P CA -0.394 62.460 63.100 -0.410 0.000 0.795 87 P CB 0.661 31.997 31.700 -0.607 0.000 1.006 88 G N 1.271 109.784 108.800 -0.479 0.000 2.603 88 G HA2 0.503 4.463 3.960 -0.000 0.000 0.324 88 G HA3 0.503 4.463 3.960 -0.000 0.000 0.324 88 G C -0.861 173.849 174.900 -0.317 0.000 1.178 88 G CA -0.326 44.577 45.100 -0.327 0.000 1.023 88 G HN 0.269 8.559 8.290 -0.000 0.000 0.482 89 F N 1.760 121.724 119.950 0.023 0.000 2.382 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.331 89 F C 1.224 177.034 175.800 0.017 0.000 1.121 89 F CA -0.718 57.292 58.000 0.016 0.000 1.183 89 F CB 1.273 40.282 39.000 0.015 0.000 1.207 89 F HN 0.544 8.844 8.300 -0.000 0.000 0.555 90 A N 1.471 124.426 122.820 0.224 0.000 2.561 90 A HA 0.372 4.692 4.320 -0.000 0.000 0.234 90 A C 1.281 178.931 177.584 0.111 0.000 1.055 90 A CA 0.640 52.752 52.037 0.125 0.000 0.756 90 A CB -0.890 18.166 19.000 0.093 0.000 0.986 90 A HN 1.519 9.669 8.150 -0.000 0.000 0.505 91 G N 1.794 110.640 108.800 0.078 0.000 2.253 91 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.251 91 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.251 91 G C 0.034 174.974 174.900 0.067 0.000 0.998 91 G CA 0.477 45.616 45.100 0.064 0.000 0.621 91 G HN 0.888 9.178 8.290 -0.000 0.000 0.524 92 D N 1.284 121.735 120.400 0.085 0.000 2.414 92 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 92 D C 0.414 176.742 176.300 0.047 0.000 1.129 92 D CA 0.805 54.850 54.000 0.075 0.000 0.885 92 D CB 0.912 41.761 40.800 0.082 0.000 1.198 92 D HN 0.079 8.449 8.370 -0.000 0.000 0.437 93 T N 2.768 117.345 114.554 0.038 0.000 2.756 93 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 93 T C 0.005 174.715 174.700 0.016 0.000 0.985 93 T CA -0.602 61.513 62.100 0.025 0.000 0.955 93 T CB 0.297 69.178 68.868 0.022 0.000 0.930 93 T HN 0.079 8.319 8.240 -0.000 0.000 0.451 94 L N 3.411 124.639 121.223 0.008 0.000 2.295 94 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 94 L C 0.299 177.158 176.870 -0.018 0.000 1.035 94 L CA -0.731 54.107 54.840 -0.004 0.000 0.806 94 L CB 1.438 43.495 42.059 -0.004 0.000 1.214 94 L HN 0.537 8.767 8.230 -0.000 0.000 0.426 95 T N 2.131 116.670 114.554 -0.025 0.000 2.792 95 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 95 T C -0.291 174.372 174.700 -0.061 0.000 0.990 95 T CA -0.517 61.558 62.100 -0.042 0.000 0.960 95 T CB 1.780 70.632 68.868 -0.027 0.000 0.939 95 T HN 0.649 8.889 8.240 -0.000 0.000 0.439 96 A N 2.903 125.666 122.820 -0.096 0.000 2.304 96 A HA 0.702 5.022 4.320 -0.000 0.000 0.314 96 A C 0.087 177.574 177.584 -0.161 0.000 1.187 96 A CA -0.689 51.273 52.037 -0.124 0.000 0.810 96 A CB 0.624 19.532 19.000 -0.154 0.000 1.183 96 A HN 0.684 8.834 8.150 -0.000 0.000 0.487 97 T N 2.201 116.668 114.554 -0.145 0.000 2.770 97 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 97 T C -0.021 174.579 174.700 -0.167 0.000 0.988 97 T CA -0.018 61.959 62.100 -0.205 0.000 0.957 97 T CB 1.357 70.159 68.868 -0.110 0.000 0.930 97 T HN 1.024 9.264 8.240 -0.000 0.000 0.443 98 A N 4.003 126.683 122.820 -0.234 0.000 2.303 98 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 98 A C -0.354 177.248 177.584 0.030 0.000 1.192 98 A CA -0.783 51.224 52.037 -0.050 0.000 0.821 98 A CB 0.794 19.802 19.000 0.014 0.000 1.188 98 A HN 0.792 8.942 8.150 -0.000 0.000 0.492 99 Q N 1.049 120.947 119.800 0.163 0.000 2.365 99 Q HA 0.522 4.862 4.340 -0.000 0.000 0.269 99 Q C -0.686 175.377 176.000 0.105 0.000 1.061 99 Q CA -0.854 55.086 55.803 0.229 0.000 0.816 99 Q CB 2.790 31.645 28.738 0.196 0.000 1.325 99 Q HN 0.591 8.861 8.270 -0.000 0.000 0.446 100 V N 2.711 122.611 119.914 -0.022 0.000 2.614 100 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 100 V C 0.374 176.312 176.094 -0.260 0.000 1.049 100 V CA 0.214 62.218 62.300 -0.492 0.000 1.038 100 V CB 0.792 32.327 31.823 -0.479 0.000 0.980 100 V HN 0.759 8.949 8.190 -0.000 0.000 0.481 101 R N 3.237 123.569 120.500 -0.280 0.000 2.257 101 R HA 0.280 4.620 4.340 -0.000 0.000 0.195 101 R C -0.012 176.272 176.300 -0.028 0.000 0.921 101 R CA 0.405 56.444 56.100 -0.102 0.000 1.069 101 R CB -0.120 30.145 30.300 -0.058 0.000 1.115 101 R HN 0.906 9.176 8.270 -0.000 0.000 0.571 102 H N -0.496 118.450 119.070 -0.207 0.000 3.085 102 H HA 0.431 4.987 4.556 -0.000 0.000 0.356 102 H C -1.828 173.425 175.328 -0.126 0.000 1.178 102 H CA -0.649 55.323 56.048 -0.126 0.000 1.214 102 H CB 1.529 31.252 29.762 -0.065 0.000 1.881 102 H HN -0.243 8.037 8.280 -0.000 0.000 0.538 103 Q N 3.538 122.883 119.800 -0.759 0.000 2.406 103 Q HA 0.497 4.837 4.340 -0.000 0.000 0.244 103 Q C -0.984 174.712 176.000 -0.506 0.000 0.884 103 Q CA -0.062 55.460 55.803 -0.468 0.000 0.813 103 Q CB 1.419 30.051 28.738 -0.176 0.000 1.368 103 Q HN 0.951 9.221 8.270 -0.000 0.000 0.439 104 G N 1.810 110.361 108.800 -0.416 0.000 2.583 104 G HA2 0.267 4.227 3.960 -0.000 0.000 0.280 104 G HA3 0.267 4.227 3.960 -0.000 0.000 0.280 104 G C 0.231 175.086 174.900 -0.074 0.000 1.376 104 G CA -0.434 44.563 45.100 -0.173 0.000 1.043 104 G HN 0.508 8.798 8.290 -0.000 0.000 0.538 105 K N -1.033 119.349 120.400 -0.031 0.000 2.148 105 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 105 K C 2.203 178.780 176.600 -0.039 0.000 1.050 105 K CA 1.290 57.560 56.287 -0.029 0.000 0.942 105 K CB 0.118 32.609 32.500 -0.016 0.000 0.724 105 K HN 0.402 8.652 8.250 -0.000 0.000 0.446 106 Q N -0.907 118.875 119.800 -0.030 0.000 2.580 106 Q HA 0.115 4.455 4.340 -0.000 0.000 0.239 106 Q C 0.003 175.978 176.000 -0.041 0.000 0.873 106 Q CA 0.661 56.423 55.803 -0.067 0.000 0.951 106 Q CB 0.952 29.655 28.738 -0.058 0.000 1.172 106 Q HN 0.041 8.311 8.270 -0.000 0.000 0.616 107 T N -0.362 114.218 114.554 0.043 0.000 2.945 107 T HA 0.805 5.154 4.350 -0.000 0.000 0.286 107 T C -0.214 174.576 174.700 0.150 0.000 1.025 107 T CA -0.230 61.944 62.100 0.124 0.000 1.039 107 T CB 1.551 70.522 68.868 0.172 0.000 1.068 107 T HN 0.282 8.522 8.240 -0.000 0.000 0.497 108 G N -0.139 108.809 108.800 0.245 0.000 2.690 108 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 108 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 108 G C -1.853 173.266 174.900 0.366 0.000 1.399 108 G CA -0.542 44.730 45.100 0.288 0.000 0.890 108 G HN 0.687 8.977 8.290 -0.000 0.000 0.485 109 V N 0.925 120.966 119.914 0.211 0.000 2.531 109 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 109 V C -1.388 174.678 176.094 -0.046 0.000 1.034 109 V CA -0.742 61.653 62.300 0.159 0.000 0.865 109 V CB 1.289 33.160 31.823 0.080 0.000 0.995 109 V HN 0.658 8.848 8.190 -0.000 0.000 0.424 110 Y N 1.398 121.701 120.300 0.005 0.000 2.425 110 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 110 Y C -0.221 175.632 175.900 -0.078 0.000 0.969 110 Y CA -1.237 56.866 58.100 0.005 0.000 1.052 110 Y CB 1.856 40.385 38.460 0.115 0.000 1.215 110 Y HN 0.544 8.824 8.280 -0.000 0.000 0.451 111 D N 2.662 123.114 120.400 0.086 0.000 2.217 111 D HA 0.551 5.191 4.640 -0.000 0.000 0.243 111 D C -0.999 175.353 176.300 0.087 0.000 1.054 111 D CA -0.119 53.916 54.000 0.058 0.000 0.838 111 D CB 1.599 42.415 40.800 0.026 0.000 1.162 111 D HN 0.246 8.616 8.370 -0.000 0.000 0.472 112 I N 1.336 121.968 120.570 0.104 0.000 2.569 112 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 112 I C -0.165 175.965 176.117 0.022 0.000 1.028 112 I CA -0.687 60.633 61.300 0.033 0.000 1.082 112 I CB 2.052 39.999 38.000 -0.087 0.000 1.264 112 I HN 0.216 8.426 8.210 -0.000 0.000 0.429 113 E N 6.175 126.363 120.200 -0.019 0.000 2.256 113 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 113 E C -1.638 174.939 176.600 -0.039 0.000 0.877 113 E CA -0.522 55.869 56.400 -0.015 0.000 0.757 113 E CB 1.542 31.243 29.700 0.002 0.000 1.183 113 E HN 0.505 8.865 8.360 -0.000 0.000 0.418 114 I N 4.444 124.992 120.570 -0.038 0.000 2.354 114 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 114 I C -0.655 175.452 176.117 -0.017 0.000 0.989 114 I CA -0.950 60.327 61.300 -0.039 0.000 1.188 114 I CB 1.597 39.572 38.000 -0.042 0.000 1.342 114 I HN 0.310 8.520 8.210 -0.000 0.000 0.457 115 V N 5.392 125.298 119.914 -0.013 0.000 2.823 115 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 115 V C -0.259 175.837 176.094 0.003 0.000 1.072 115 V CA -0.831 61.469 62.300 -0.000 0.000 0.937 115 V CB 2.096 33.922 31.823 0.005 0.000 1.013 115 V HN 0.878 9.068 8.190 -0.000 0.000 0.430 116 N N 2.656 121.363 118.700 0.011 0.000 2.476 116 N HA 0.170 4.910 4.740 -0.000 0.000 0.287 116 N C 0.945 176.469 175.510 0.024 0.000 1.262 116 N CA -0.658 52.404 53.050 0.018 0.000 0.980 116 N CB 0.216 38.719 38.487 0.027 0.000 1.163 116 N HN 0.632 9.012 8.380 -0.000 0.000 0.592 117 Q N -1.362 118.456 119.800 0.030 0.000 2.291 117 Q HA -0.137 4.202 4.340 -0.000 0.000 0.206 117 Q C 0.183 176.201 176.000 0.031 0.000 0.976 117 Q CA 1.445 57.266 55.803 0.030 0.000 0.875 117 Q CB -0.390 28.369 28.738 0.034 0.000 0.927 117 Q HN 0.624 8.894 8.270 -0.000 0.000 0.450 118 Q N 0.550 120.372 119.800 0.037 0.000 2.322 118 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 118 Q C -0.067 175.951 176.000 0.030 0.000 0.923 118 Q CA 0.323 56.148 55.803 0.036 0.000 0.949 118 Q CB 0.302 29.067 28.738 0.045 0.000 1.039 118 Q HN 0.519 8.789 8.270 -0.000 0.000 0.496 119 Q N -0.065 119.751 119.800 0.027 0.000 2.489 119 Q HA -0.183 4.157 4.340 -0.000 0.000 0.259 119 Q C -1.094 174.920 176.000 0.023 0.000 0.934 119 Q CA 0.904 56.721 55.803 0.023 0.000 1.131 119 Q CB -1.141 27.611 28.738 0.023 0.000 1.472 119 Q HN 0.209 8.479 8.270 -0.000 0.000 0.560 120 K N 0.296 120.711 120.400 0.025 0.000 2.185 120 K HA 0.417 4.737 4.320 -0.000 0.000 0.269 120 K C -0.367 176.245 176.600 0.019 0.000 0.987 120 K CA -0.329 55.973 56.287 0.025 0.000 0.865 120 K CB 1.242 33.762 32.500 0.033 0.000 1.090 120 K HN 0.031 8.281 8.250 -0.000 0.000 0.450 121 T N 2.078 116.642 114.554 0.017 0.000 2.817 121 T HA 0.013 4.363 4.350 -0.000 0.000 0.295 121 T C 1.407 176.115 174.700 0.013 0.000 0.958 121 T CA -0.299 61.808 62.100 0.012 0.000 1.157 121 T CB 0.709 69.584 68.868 0.011 0.000 0.898 121 T HN 0.272 8.512 8.240 -0.000 0.000 0.536 122 V N 2.048 121.968 119.914 0.010 0.000 2.685 122 V HA 0.414 4.534 4.120 -0.000 0.000 0.244 122 V C 0.986 177.101 176.094 0.035 0.000 1.054 122 V CA 1.116 63.427 62.300 0.018 0.000 1.076 122 V CB -0.266 31.564 31.823 0.011 0.000 0.725 122 V HN 1.057 9.247 8.190 -0.000 0.000 0.467 123 A N -0.555 122.267 122.820 0.003 0.000 2.608 123 A HA 0.744 5.064 4.320 -0.000 0.000 0.292 123 A C -1.693 175.866 177.584 -0.042 0.000 1.066 123 A CA -0.420 51.592 52.037 -0.041 0.000 0.676 123 A CB 1.272 20.219 19.000 -0.088 0.000 1.277 123 A HN 0.110 8.260 8.150 -0.000 0.000 0.413 124 L N 0.950 122.137 121.223 -0.059 0.000 2.386 124 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 124 L C -1.049 175.828 176.870 0.011 0.000 0.993 124 L CA -0.435 54.394 54.840 -0.018 0.000 0.819 124 L CB 1.997 44.038 42.059 -0.029 0.000 1.294 124 L HN 0.788 9.018 8.230 -0.000 0.000 0.414 125 F N 2.923 122.782 119.950 -0.151 0.000 2.576 125 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 125 F C -0.720 174.977 175.800 -0.172 0.000 1.078 125 F CA -0.628 57.266 58.000 -0.176 0.000 0.921 125 F CB 1.998 40.874 39.000 -0.207 0.000 1.232 125 F HN 0.395 8.695 8.300 -0.000 0.000 0.459 126 R N 3.339 123.478 120.500 -0.603 0.000 2.510 126 R HA 0.655 4.995 4.340 -0.000 0.000 0.287 126 R C -1.605 174.273 176.300 -0.703 0.000 1.084 126 R CA -0.647 55.207 56.100 -0.410 0.000 0.934 126 R CB 1.686 31.839 30.300 -0.244 0.000 1.201 126 R HN 0.941 9.211 8.270 -0.000 0.000 0.431 127 G N 2.625 111.074 108.800 -0.584 0.000 2.563 127 G HA2 0.363 4.323 3.960 -0.000 0.000 0.302 127 G HA3 0.363 4.323 3.960 -0.000 0.000 0.302 127 G C -1.595 173.155 174.900 -0.250 0.000 1.301 127 G CA -0.622 44.120 45.100 -0.598 0.000 0.965 127 G HN 0.420 8.710 8.290 -0.000 0.000 0.480 128 K N 0.387 120.819 120.400 0.054 0.000 2.206 128 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 128 K C 0.158 177.028 176.600 0.450 0.000 0.967 128 K CA -0.462 55.966 56.287 0.236 0.000 0.844 128 K CB 1.244 33.831 32.500 0.146 0.000 1.099 128 K HN 0.627 8.877 8.250 -0.000 0.000 0.441 129 S N 2.446 118.445 115.700 0.498 0.000 2.651 129 S HA 0.357 4.826 4.470 -0.000 0.000 0.291 129 S C -0.776 173.987 174.600 0.271 0.000 1.141 129 S CA -0.773 57.645 58.200 0.363 0.000 1.027 129 S CB 1.434 64.773 63.200 0.232 0.000 1.043 129 S HN 0.755 9.065 8.310 -0.000 0.000 0.530 130 H N 0.940 120.055 119.070 0.075 0.000 2.840 130 H HA 0.386 4.942 4.556 -0.000 0.000 0.340 130 H C -0.876 174.456 175.328 0.008 0.000 1.004 130 H CA -0.541 55.538 56.048 0.051 0.000 1.288 130 H CB 1.197 30.988 29.762 0.049 0.000 1.607 130 H HN 0.697 8.977 8.280 -0.000 0.000 0.522 131 R N 3.998 124.310 120.500 -0.314 0.000 2.594 131 R HA 0.369 4.709 4.340 -0.000 0.000 0.272 131 R C -0.142 176.018 176.300 -0.234 0.000 1.074 131 R CA -0.136 55.834 56.100 -0.218 0.000 1.105 131 R CB 0.768 30.968 30.300 -0.166 0.000 1.008 131 R HN 0.447 8.717 8.270 -0.000 0.000 0.472 132 I N 2.140 122.665 120.570 -0.076 0.000 2.447 132 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 132 I C 1.116 177.219 176.117 -0.023 0.000 1.023 132 I CA -0.423 60.871 61.300 -0.009 0.000 1.083 132 I CB 1.801 39.828 38.000 0.045 0.000 1.245 132 I HN 0.897 9.107 8.210 -0.000 0.000 0.434 133 G N 4.880 113.670 108.800 -0.017 0.000 2.774 133 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.342 133 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.342 133 G C 0.536 175.420 174.900 -0.026 0.000 1.185 133 G CA 0.568 45.658 45.100 -0.016 0.000 0.956 133 G HN 0.954 9.244 8.290 -0.000 0.000 0.561 134 G N -1.766 107.018 108.800 -0.025 0.000 3.387 134 G HA2 0.570 4.530 3.960 -0.000 0.000 0.194 134 G HA3 0.570 4.530 3.960 -0.000 0.000 0.194 134 G C 0.030 174.910 174.900 -0.034 0.000 1.417 134 G CA 0.991 46.075 45.100 -0.027 0.000 0.777 134 G HN 1.125 9.415 8.290 -0.000 0.000 0.721 135 T N 1.781 116.318 114.554 -0.030 0.000 2.913 135 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 135 T C 0.906 175.580 174.700 -0.043 0.000 1.008 135 T CA -0.217 61.862 62.100 -0.035 0.000 1.067 135 T CB 1.154 70.007 68.868 -0.024 0.000 0.996 135 T HN 0.562 8.802 8.240 -0.000 0.000 0.513 136 I N 0.594 121.130 120.570 -0.057 0.000 3.332 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.280 136 I C 0.683 176.767 176.117 -0.055 0.000 1.285 136 I CA -0.650 60.606 61.300 -0.073 0.000 1.347 136 I CB 0.014 37.954 38.000 -0.099 0.000 1.353 136 I HN 0.676 8.886 8.210 -0.000 0.000 0.611 137 T N 0.000 114.516 114.554 -0.063 0.000 3.816 137 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 137 T CA 0.000 62.073 62.100 -0.044 0.000 1.349 137 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 137 T HN 0.000 8.240 8.240 -0.000 0.000 0.658