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 3pyv_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS XRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 2.200 122.699 120.500 -0.003 0.000 2.255 3 R HA 0.763 5.103 4.340 -0.000 0.000 0.326 3 R C -0.750 175.548 176.300 -0.004 0.000 0.986 3 R CA -0.431 55.667 56.100 -0.003 0.000 0.847 3 R CB 1.132 31.430 30.300 -0.003 0.000 1.111 3 R HN 0.535 8.805 8.270 -0.000 0.000 0.452 4 A N 6.347 129.165 122.820 -0.004 0.000 2.774 4 A HA 0.164 4.484 4.320 -0.000 0.000 0.326 4 A C 0.230 177.810 177.584 -0.006 0.000 1.478 4 A CA -0.543 51.492 52.037 -0.005 0.000 1.099 4 A CB 0.047 19.045 19.000 -0.003 0.000 1.148 4 A HN 0.838 8.988 8.150 -0.000 0.000 0.519 5 K N 1.102 121.497 120.400 -0.008 0.000 2.234 5 K HA 0.084 4.404 4.320 -0.000 0.000 0.251 5 K C 0.880 177.473 176.600 -0.013 0.000 1.011 5 K CA 0.599 56.880 56.287 -0.010 0.000 0.889 5 K CB 0.354 32.848 32.500 -0.011 0.000 1.011 5 K HN 0.505 8.755 8.250 -0.000 0.000 0.505 6 T N 0.769 115.313 114.554 -0.017 0.000 2.668 6 T HA 0.017 4.367 4.350 -0.000 0.000 0.262 6 T C 0.991 175.675 174.700 -0.026 0.000 1.045 6 T CA 0.972 63.058 62.100 -0.023 0.000 1.152 6 T CB -0.766 68.083 68.868 -0.031 0.000 0.864 6 T HN 0.954 9.194 8.240 -0.000 0.000 0.419 7 G N 0.951 109.733 108.800 -0.029 0.000 2.641 7 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 7 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 7 G C 0.999 175.877 174.900 -0.036 0.000 1.315 7 G CA 0.982 46.065 45.100 -0.028 0.000 0.907 7 G HN 0.985 9.275 8.290 -0.000 0.000 0.572 8 V N -1.356 118.539 119.914 -0.031 0.000 2.243 8 V HA -0.339 3.781 4.120 -0.000 0.000 0.258 8 V C 2.971 179.040 176.094 -0.041 0.000 1.073 8 V CA 3.939 66.219 62.300 -0.034 0.000 1.069 8 V CB -1.923 29.887 31.823 -0.022 0.000 0.681 8 V HN 1.949 10.139 8.190 -0.000 0.000 0.457 9 V N 0.529 120.425 119.914 -0.030 0.000 2.308 9 V HA -0.502 3.618 4.120 -0.000 0.000 0.251 9 V C 2.750 178.821 176.094 -0.039 0.000 1.055 9 V CA 3.674 65.958 62.300 -0.026 0.000 1.105 9 V CB -1.119 30.692 31.823 -0.021 0.000 0.785 9 V HN 0.725 8.915 8.190 -0.000 0.000 0.479 10 R N -0.427 120.030 120.500 -0.072 0.000 2.092 10 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 10 R C 2.525 178.673 176.300 -0.252 0.000 1.119 10 R CA 1.733 57.753 56.100 -0.132 0.000 0.970 10 R CB -0.336 29.863 30.300 -0.168 0.000 0.864 10 R HN 0.547 8.817 8.270 -0.000 0.000 0.440 11 R N 0.731 121.106 120.500 -0.207 0.000 2.091 11 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 11 R C 2.100 178.366 176.300 -0.057 0.000 1.136 11 R CA 1.628 57.625 56.100 -0.172 0.000 0.959 11 R CB -0.118 30.124 30.300 -0.097 0.000 0.856 11 R HN 0.262 8.532 8.270 -0.000 0.000 0.437 12 R N 0.132 120.613 120.500 -0.032 0.000 2.073 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 12 R C 2.381 178.702 176.300 0.036 0.000 1.120 12 R CA 1.377 57.479 56.100 0.003 0.000 0.967 12 R CB -0.096 30.202 30.300 -0.003 0.000 0.862 12 R HN 0.187 8.457 8.270 -0.000 0.000 0.436 13 K N -0.603 119.830 120.400 0.055 0.000 2.147 13 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 13 K C 1.878 178.572 176.600 0.156 0.000 1.049 13 K CA 1.283 57.626 56.287 0.094 0.000 0.936 13 K CB -0.088 32.477 32.500 0.110 0.000 0.722 13 K HN 0.227 8.477 8.250 -0.000 0.000 0.446 14 H N 0.824 119.880 119.070 -0.023 0.000 2.307 14 H HA 0.011 4.567 4.556 -0.000 0.000 0.303 14 H C 1.894 177.203 175.328 -0.031 0.000 1.073 14 H CA 1.071 57.102 56.048 -0.028 0.000 1.338 14 H CB 0.048 29.796 29.762 -0.024 0.000 1.389 14 H HN -0.012 8.268 8.280 -0.000 0.000 0.503 15 K N 0.868 121.341 120.400 0.122 0.000 2.034 15 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 15 K C 2.136 178.743 176.600 0.013 0.000 1.051 15 K CA 1.370 57.685 56.287 0.046 0.000 0.931 15 K CB -0.292 32.223 32.500 0.026 0.000 0.715 15 K HN 0.231 8.481 8.250 -0.000 0.000 0.446 16 K N 0.831 121.240 120.400 0.015 0.000 2.097 16 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 16 K C 2.141 178.726 176.600 -0.025 0.000 1.052 16 K CA 1.874 58.159 56.287 -0.003 0.000 0.932 16 K CB -0.159 32.344 32.500 0.005 0.000 0.716 16 K HN 0.120 8.370 8.250 -0.000 0.000 0.455 17 I N 0.143 120.690 120.570 -0.039 0.000 2.277 17 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 17 I C 1.967 178.039 176.117 -0.074 0.000 1.094 17 I CA 0.267 61.524 61.300 -0.072 0.000 1.393 17 I CB -0.167 37.764 38.000 -0.115 0.000 1.078 17 I HN 0.173 8.383 8.210 -0.000 0.000 0.417 18 L N 1.258 122.442 121.223 -0.064 0.000 2.089 18 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 18 L C 2.396 179.220 176.870 -0.076 0.000 1.079 18 L CA 1.840 56.644 54.840 -0.060 0.000 0.758 18 L CB -1.240 40.798 42.059 -0.035 0.000 0.891 18 L HN 0.254 8.484 8.230 -0.000 0.000 0.433 19 K N -1.038 119.324 120.400 -0.064 0.000 1.978 19 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 19 K C 1.922 178.454 176.600 -0.113 0.000 1.049 19 K CA 1.021 57.264 56.287 -0.074 0.000 0.939 19 K CB -0.480 31.990 32.500 -0.049 0.000 0.721 19 K HN 0.123 8.373 8.250 -0.000 0.000 0.441 20 L N 0.842 122.005 121.223 -0.100 0.000 2.081 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 20 L C 2.273 178.991 176.870 -0.254 0.000 1.080 20 L CA 1.800 56.567 54.840 -0.121 0.000 0.754 20 L CB -1.599 40.421 42.059 -0.064 0.000 0.893 20 L HN 0.243 8.473 8.230 -0.000 0.000 0.433 21 A N -1.485 121.192 122.820 -0.238 0.000 2.276 21 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 21 A C 1.000 178.240 177.584 -0.573 0.000 1.230 21 A CA -0.022 51.767 52.037 -0.415 0.000 0.844 21 A CB -0.405 18.581 19.000 -0.023 0.000 0.860 21 A HN 0.047 8.197 8.150 -0.000 0.000 0.486 22 K N -0.364 119.795 120.400 -0.402 0.000 2.436 22 K HA 0.306 4.626 4.320 -0.000 0.000 0.275 22 K C 1.311 177.720 176.600 -0.318 0.000 0.999 22 K CA 0.829 56.954 56.287 -0.269 0.000 0.980 22 K CB 0.387 32.788 32.500 -0.165 0.000 0.919 22 K HN 0.721 8.971 8.250 -0.000 0.000 0.484 23 G N 2.102 110.808 108.800 -0.156 0.000 2.205 23 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 23 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 23 G C 0.218 175.171 174.900 0.088 0.000 0.980 23 G CA 0.112 45.178 45.100 -0.056 0.000 0.632 23 G HN 0.602 8.892 8.290 -0.000 0.000 0.533 24 Y N -0.483 119.836 120.300 0.030 0.000 2.457 24 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 24 Y C 1.237 177.201 175.900 0.106 0.000 1.240 24 Y CA -0.887 57.257 58.100 0.074 0.000 1.437 24 Y CB 0.469 38.958 38.460 0.049 0.000 1.328 24 Y HN 0.293 8.573 8.280 -0.000 0.000 0.588 25 W N 3.743 125.133 121.300 0.149 0.000 2.251 25 W HA 0.218 4.878 4.660 -0.000 0.000 0.327 25 W C 0.608 177.159 176.519 0.053 0.000 1.361 25 W CA 0.766 58.153 57.345 0.072 0.000 1.234 25 W CB -0.046 29.434 29.460 0.034 0.000 1.212 25 W HN 0.913 9.093 8.180 -0.000 0.000 0.557 26 G N 5.164 113.552 108.800 -0.687 0.000 2.704 26 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.344 26 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.344 26 G C 0.864 175.696 174.900 -0.113 0.000 1.200 26 G CA 1.199 45.989 45.100 -0.517 0.000 0.962 26 G HN 0.706 8.996 8.290 -0.000 0.000 0.552 27 L N 1.375 122.615 121.223 0.027 0.000 2.418 27 L HA 0.204 4.544 4.340 -0.000 0.000 0.218 27 L C 2.938 179.846 176.870 0.064 0.000 1.125 27 L CA 0.796 55.659 54.840 0.039 0.000 0.835 27 L CB -0.162 41.930 42.059 0.056 0.000 0.953 27 L HN 0.461 8.691 8.230 -0.000 0.000 0.454 28 R N -0.927 119.644 120.500 0.118 0.000 2.280 28 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 28 R C 1.558 177.965 176.300 0.177 0.000 1.043 28 R CA 1.065 57.242 56.100 0.128 0.000 1.006 28 R CB -0.186 30.186 30.300 0.120 0.000 0.885 28 R HN 0.367 8.637 8.270 -0.000 0.000 0.467 29 S N 0.284 116.057 115.700 0.122 0.000 2.574 29 S HA 0.186 4.656 4.470 -0.000 0.000 0.242 29 S C 0.097 174.699 174.600 0.003 0.000 0.982 29 S CA -0.547 57.689 58.200 0.059 0.000 0.977 29 S CB 0.368 63.581 63.200 0.021 0.000 0.814 29 S HN 0.015 8.325 8.310 -0.000 0.000 0.464 30 K N 2.075 122.479 120.400 0.007 0.000 3.050 30 K HA 0.410 4.730 4.320 -0.000 0.000 0.185 30 K C -0.868 175.725 176.600 -0.011 0.000 1.147 30 K CA -0.071 56.210 56.287 -0.009 0.000 0.916 30 K CB 0.488 32.980 32.500 -0.014 0.000 1.119 30 K HN 0.466 8.716 8.250 -0.000 0.000 0.605 34 K N 1.747 122.122 120.400 -0.043 0.000 2.026 34 K HA 0.019 4.339 4.320 -0.000 0.000 0.208 34 K C 2.056 178.635 176.600 -0.035 0.000 1.048 34 K CA 1.722 57.996 56.287 -0.023 0.000 0.929 34 K CB -0.341 32.163 32.500 0.006 0.000 0.713 34 K HN 0.309 8.559 8.250 -0.000 0.000 0.439 35 A N 2.162 124.969 122.820 -0.020 0.000 1.893 35 A HA -0.327 3.993 4.320 -0.000 0.000 0.222 35 A C 2.296 179.826 177.584 -0.090 0.000 1.309 35 A CA 2.591 54.625 52.037 -0.006 0.000 0.681 35 A CB -0.872 18.105 19.000 -0.039 0.000 0.842 35 A HN 0.395 8.545 8.150 -0.000 0.000 0.468 36 R N -0.438 119.942 120.500 -0.200 0.000 2.070 36 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 36 R C 2.188 178.220 176.300 -0.447 0.000 1.138 36 R CA 1.907 57.761 56.100 -0.409 0.000 0.936 36 R CB -0.454 29.543 30.300 -0.504 0.000 0.839 36 R HN 0.729 8.999 8.270 -0.000 0.000 0.429 37 E N -0.651 119.419 120.200 -0.217 0.000 2.147 37 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 37 E C 1.880 178.467 176.600 -0.021 0.000 1.005 37 E CA 2.067 58.467 56.400 0.000 0.000 0.810 37 E CB -0.078 29.634 29.700 0.021 0.000 0.736 37 E HN 0.442 8.802 8.360 -0.000 0.000 0.460 38 T N 1.130 115.623 114.554 -0.101 0.000 2.701 38 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 38 T C 1.926 176.533 174.700 -0.157 0.000 1.040 38 T CA 0.717 62.713 62.100 -0.174 0.000 1.147 38 T CB -0.207 68.514 68.868 -0.245 0.000 0.865 38 T HN 0.094 8.334 8.240 -0.000 0.000 0.426 39 L N -0.042 121.136 121.223 -0.074 0.000 2.081 39 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 39 L C 2.321 179.203 176.870 0.019 0.000 1.080 39 L CA 1.490 56.331 54.840 0.002 0.000 0.754 39 L CB -0.698 41.341 42.059 -0.034 0.000 0.893 39 L HN 0.306 8.536 8.230 -0.000 0.000 0.433 40 F N 0.008 119.915 119.950 -0.072 0.000 2.063 40 F HA -0.371 4.156 4.527 -0.000 0.000 0.298 40 F C 2.640 178.359 175.800 -0.135 0.000 1.109 40 F CA 0.964 58.912 58.000 -0.086 0.000 1.212 40 F CB -0.185 38.764 39.000 -0.085 0.000 0.973 40 F HN 0.121 8.421 8.300 -0.000 0.000 0.480 41 A N -0.280 122.539 122.820 -0.002 0.000 1.929 41 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 41 A C 2.253 179.591 177.584 -0.410 0.000 1.176 41 A CA 1.292 53.162 52.037 -0.278 0.000 0.628 41 A CB -1.165 17.563 19.000 -0.453 0.000 0.816 41 A HN 0.362 8.512 8.150 -0.000 0.000 0.444 42 A N -0.122 122.526 122.820 -0.286 0.000 1.892 42 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 42 A C 2.432 180.018 177.584 0.003 0.000 1.188 42 A CA 2.245 54.202 52.037 -0.134 0.000 0.631 42 A CB -1.549 17.448 19.000 -0.004 0.000 0.822 42 A HN 0.755 8.905 8.150 -0.000 0.000 0.447 43 G N -0.066 108.754 108.800 0.033 0.000 2.545 43 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 43 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 43 G C 1.390 176.333 174.900 0.071 0.000 1.218 43 G CA 1.310 46.454 45.100 0.073 0.000 0.787 43 G HN 0.558 8.848 8.290 -0.000 0.000 0.571 44 N N -0.032 118.685 118.700 0.028 0.000 2.069 44 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 44 N C 1.939 177.529 175.510 0.134 0.000 1.031 44 N CA 1.176 54.249 53.050 0.038 0.000 0.852 44 N CB -0.695 37.793 38.487 0.001 0.000 1.018 44 N HN 0.621 9.001 8.380 -0.000 0.000 0.423 45 Y N 0.915 121.136 120.300 -0.132 0.000 2.069 45 Y HA -0.326 4.224 4.550 -0.000 0.000 0.278 45 Y C 2.467 178.102 175.900 -0.441 0.000 1.175 45 Y CA 0.819 58.704 58.100 -0.359 0.000 1.134 45 Y CB -0.225 38.073 38.460 -0.269 0.000 0.965 45 Y HN 0.129 8.409 8.280 -0.000 0.000 0.498 46 A N -0.113 122.737 122.820 0.050 0.000 1.835 46 A HA -0.299 4.021 4.320 -0.000 0.000 0.215 46 A C 1.967 179.633 177.584 0.137 0.000 1.199 46 A CA 1.664 53.760 52.037 0.099 0.000 0.615 46 A CB -1.711 17.369 19.000 0.133 0.000 0.838 46 A HN 0.648 8.798 8.150 -0.000 0.000 0.444 47 Y N 0.695 121.008 120.300 0.022 0.000 2.132 47 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 47 Y C 2.517 178.430 175.900 0.020 0.000 1.193 47 Y CA 2.067 60.183 58.100 0.026 0.000 1.157 47 Y CB -0.315 38.158 38.460 0.022 0.000 0.966 47 Y HN 0.338 8.618 8.280 -0.000 0.000 0.511 48 A N -0.357 122.651 122.820 0.314 0.000 1.873 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 48 A C 1.752 179.432 177.584 0.159 0.000 1.186 48 A CA 1.772 53.929 52.037 0.201 0.000 0.616 48 A CB -1.006 18.036 19.000 0.070 0.000 0.823 48 A HN 0.659 8.809 8.150 -0.000 0.000 0.442 49 H N -0.344 118.752 119.070 0.043 0.000 2.546 49 H HA 0.077 4.633 4.556 -0.000 0.000 0.277 49 H C 1.990 177.304 175.328 -0.023 0.000 1.004 49 H CA 0.937 56.979 56.048 -0.011 0.000 1.231 49 H CB -0.121 29.640 29.762 -0.001 0.000 1.382 49 H HN 0.499 8.779 8.280 -0.000 0.000 0.580 50 R N 0.224 120.775 120.500 0.085 0.000 2.200 50 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 50 R C 1.752 178.028 176.300 -0.041 0.000 1.033 50 R CA 0.323 56.430 56.100 0.012 0.000 1.000 50 R CB 0.328 30.613 30.300 -0.025 0.000 0.906 50 R HN 0.176 8.446 8.270 -0.000 0.000 0.462 51 K N 0.238 120.595 120.400 -0.072 0.000 2.296 51 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 51 K C 1.936 178.519 176.600 -0.030 0.000 1.048 51 K CA 0.488 56.728 56.287 -0.078 0.000 0.966 51 K CB 0.146 32.582 32.500 -0.107 0.000 0.754 51 K HN 0.104 8.354 8.250 -0.000 0.000 0.466 52 R N 0.766 121.261 120.500 -0.007 0.000 2.080 52 R HA 0.014 4.354 4.340 -0.000 0.000 0.222 52 R C 2.261 178.514 176.300 -0.078 0.000 1.107 52 R CA 0.615 56.691 56.100 -0.041 0.000 0.980 52 R CB -0.073 30.198 30.300 -0.048 0.000 0.879 52 R HN 0.063 8.333 8.270 -0.000 0.000 0.439 53 R N 1.065 121.534 120.500 -0.051 0.000 2.154 53 R HA -0.213 4.127 4.340 -0.000 0.000 0.248 53 R C 1.560 177.864 176.300 0.006 0.000 1.155 53 R CA 1.722 57.796 56.100 -0.044 0.000 0.979 53 R CB 0.075 30.408 30.300 0.055 0.000 0.869 53 R HN -0.051 8.219 8.270 -0.000 0.000 0.452 54 K N 0.359 120.762 120.400 0.004 0.000 1.968 54 K HA -0.157 4.163 4.320 -0.000 0.000 0.222 54 K C 1.920 178.476 176.600 -0.073 0.000 1.043 54 K CA 2.178 58.465 56.287 -0.000 0.000 0.991 54 K CB -0.436 32.066 32.500 0.003 0.000 0.744 54 K HN 0.222 8.472 8.250 -0.000 0.000 0.445 55 R N 1.198 121.651 120.500 -0.079 0.000 2.153 55 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 55 R C 1.726 177.907 176.300 -0.198 0.000 1.158 55 R CA 1.724 57.758 56.100 -0.111 0.000 0.975 55 R CB -0.945 29.301 30.300 -0.089 0.000 0.871 55 R HN 0.323 8.593 8.270 -0.000 0.000 0.450 56 D N 0.427 120.677 120.400 -0.250 0.000 2.127 56 D HA -0.168 4.472 4.640 -0.000 0.000 0.190 56 D C 1.868 177.820 176.300 -0.580 0.000 1.000 56 D CA 1.508 55.258 54.000 -0.417 0.000 0.839 56 D CB -0.273 40.218 40.800 -0.516 0.000 0.955 56 D HN 0.206 8.576 8.370 -0.000 0.000 0.446 57 F N 0.749 120.369 119.950 -0.550 0.000 2.118 57 F HA 0.014 4.541 4.527 -0.000 0.000 0.293 57 F C 2.637 177.744 175.800 -1.155 0.000 1.102 57 F CA 0.620 57.991 58.000 -1.049 0.000 1.247 57 F CB -0.289 37.828 39.000 -1.471 0.000 1.017 57 F HN -0.219 8.081 8.300 -0.000 0.000 0.475 58 R N 0.185 120.319 120.500 -0.609 0.000 2.259 58 R HA -0.360 3.980 4.340 -0.000 0.000 0.247 58 R C 2.195 178.423 176.300 -0.119 0.000 1.114 58 R CA 2.511 58.540 56.100 -0.119 0.000 0.926 58 R CB -0.834 29.442 30.300 -0.039 0.000 0.937 58 R HN 0.236 8.506 8.270 -0.000 0.000 0.434 59 R N 0.611 120.987 120.500 -0.207 0.000 2.088 59 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 59 R C 2.406 178.606 176.300 -0.167 0.000 1.136 59 R CA 1.818 57.809 56.100 -0.182 0.000 0.926 59 R CB -0.572 29.607 30.300 -0.201 0.000 0.837 59 R HN 0.284 8.554 8.270 -0.000 0.000 0.429 60 L N 0.190 121.260 121.223 -0.255 0.000 2.021 60 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 60 L C 1.892 178.779 176.870 0.028 0.000 1.074 60 L CA 2.032 56.774 54.840 -0.162 0.000 0.760 60 L CB -1.022 40.898 42.059 -0.231 0.000 0.889 60 L HN 0.421 8.651 8.230 -0.000 0.000 0.433 61 W N 0.325 121.640 121.300 0.026 0.000 2.304 61 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 61 W C 2.621 179.111 176.519 -0.050 0.000 1.242 61 W CA 0.534 57.882 57.345 0.005 0.000 1.243 61 W CB -1.495 27.986 29.460 0.034 0.000 1.170 61 W HN 0.134 8.314 8.180 -0.000 0.000 0.460 62 I N 0.440 121.107 120.570 0.162 0.000 2.093 62 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 62 I C 2.390 178.462 176.117 -0.075 0.000 1.026 62 I CA 1.470 62.729 61.300 -0.069 0.000 1.295 62 I CB -1.986 35.819 38.000 -0.324 0.000 1.007 62 I HN -0.163 8.047 8.210 -0.000 0.000 0.401 63 V N 1.087 120.955 119.914 -0.076 0.000 2.313 63 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 63 V C 2.724 178.805 176.094 -0.021 0.000 1.070 63 V CA 1.981 64.245 62.300 -0.060 0.000 1.057 63 V CB -0.874 30.918 31.823 -0.052 0.000 0.653 63 V HN 0.394 8.584 8.190 -0.000 0.000 0.450 64 R N -0.386 120.121 120.500 0.012 0.000 2.070 64 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 64 R C 2.235 178.500 176.300 -0.059 0.000 1.138 64 R CA 1.963 58.063 56.100 -0.000 0.000 0.936 64 R CB -0.749 29.581 30.300 0.050 0.000 0.839 64 R HN 0.455 8.725 8.270 -0.000 0.000 0.429 65 I N 1.526 122.062 120.570 -0.056 0.000 2.039 65 I HA -0.371 3.799 4.170 -0.000 0.000 0.233 65 I C 2.317 178.442 176.117 0.014 0.000 1.040 65 I CA 1.689 62.937 61.300 -0.087 0.000 1.308 65 I CB -0.697 37.289 38.000 -0.022 0.000 1.035 65 I HN 0.149 8.359 8.210 -0.000 0.000 0.392 66 N N 0.781 119.529 118.700 0.080 0.000 2.111 66 N HA -0.262 4.478 4.740 -0.000 0.000 0.197 66 N C 1.677 177.238 175.510 0.086 0.000 1.011 66 N CA 2.023 55.144 53.050 0.119 0.000 0.880 66 N CB -0.303 38.225 38.487 0.068 0.000 1.031 66 N HN 0.462 8.842 8.380 -0.000 0.000 0.444 67 A N -0.578 122.264 122.820 0.037 0.000 2.019 67 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 67 A C 2.216 179.828 177.584 0.047 0.000 1.164 67 A CA 1.840 53.897 52.037 0.034 0.000 0.644 67 A CB -0.757 18.246 19.000 0.006 0.000 0.805 67 A HN 0.462 8.612 8.150 -0.000 0.000 0.449 68 A N -0.292 122.542 122.820 0.024 0.000 1.843 68 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 68 A C 2.198 179.921 177.584 0.231 0.000 1.239 68 A CA 1.258 53.313 52.037 0.029 0.000 0.606 68 A CB -1.420 17.394 19.000 -0.311 0.000 0.903 68 A HN 1.144 9.294 8.150 -0.000 0.000 0.455 69 C N -0.813 118.714 119.300 0.379 0.000 2.479 69 C HA 0.286 4.746 4.460 -0.000 0.000 0.292 69 C C 2.180 177.331 174.990 0.269 0.000 1.497 69 C CA 0.530 59.776 59.018 0.381 0.000 1.714 69 C CB -2.149 25.982 27.740 0.651 0.000 1.610 69 C HN 0.567 8.797 8.230 -0.000 0.000 0.589 70 R N 0.203 120.835 120.500 0.220 0.000 2.223 70 R HA 0.048 4.388 4.340 -0.000 0.000 0.198 70 R C 2.414 178.826 176.300 0.186 0.000 0.984 70 R CA 0.526 56.731 56.100 0.175 0.000 1.018 70 R CB -0.137 30.240 30.300 0.129 0.000 0.945 70 R HN 0.649 8.919 8.270 -0.000 0.000 0.479 71 Q N -0.876 119.066 119.800 0.237 0.000 2.119 71 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 71 Q C 0.779 176.979 176.000 0.332 0.000 0.972 71 Q CA 1.242 57.208 55.803 0.272 0.000 0.847 71 Q CB 0.072 29.009 28.738 0.331 0.000 0.903 71 Q HN 0.622 8.892 8.270 -0.000 0.000 0.433 72 H N -0.752 118.399 119.070 0.134 0.000 2.536 72 H HA 0.203 4.759 4.556 -0.000 0.000 0.276 72 H C 0.295 175.662 175.328 0.065 0.000 1.019 72 H CA -0.165 55.934 56.048 0.084 0.000 1.159 72 H CB 0.270 30.070 29.762 0.063 0.000 1.373 72 H HN 0.356 8.636 8.280 -0.000 0.000 0.584 73 G N 1.859 110.776 108.800 0.195 0.000 2.392 73 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.290 73 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.290 73 G C -0.200 174.772 174.900 0.119 0.000 1.032 73 G CA 0.560 45.737 45.100 0.127 0.000 1.269 73 G HN 0.554 8.844 8.290 -0.000 0.000 0.511 74 L N -3.026 118.282 121.223 0.143 0.000 3.020 74 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 74 L C -0.498 176.472 176.870 0.168 0.000 1.018 74 L CA -1.697 53.224 54.840 0.134 0.000 0.950 74 L CB 0.614 42.741 42.059 0.113 0.000 1.510 74 L HN 0.034 8.264 8.230 -0.000 0.000 0.404 75 N N 0.802 119.597 118.700 0.158 0.000 2.479 75 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 75 N C 0.298 175.952 175.510 0.240 0.000 1.232 75 N CA 0.148 53.306 53.050 0.181 0.000 0.920 75 N CB 0.626 39.206 38.487 0.154 0.000 1.105 75 N HN 0.930 9.310 8.380 -0.000 0.000 0.444 76 Y N 1.906 122.266 120.300 0.101 0.000 2.256 76 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 76 Y C 2.360 178.327 175.900 0.111 0.000 1.155 76 Y CA 2.051 60.188 58.100 0.061 0.000 1.203 76 Y CB -0.090 38.364 38.460 -0.011 0.000 0.980 76 Y HN 0.644 8.924 8.280 -0.000 0.000 0.530 77 S N -1.075 114.788 115.700 0.273 0.000 2.442 77 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 77 S C 1.601 176.256 174.600 0.091 0.000 1.007 77 S CA 1.631 59.938 58.200 0.178 0.000 0.965 77 S CB -1.011 62.292 63.200 0.172 0.000 0.773 77 S HN 0.700 9.010 8.310 -0.000 0.000 0.504 78 T N -2.097 112.532 114.554 0.126 0.000 3.056 78 T HA 0.235 4.585 4.350 -0.000 0.000 0.243 78 T C 1.345 176.137 174.700 0.154 0.000 0.995 78 T CA 0.259 62.455 62.100 0.161 0.000 1.091 78 T CB -0.849 68.097 68.868 0.130 0.000 0.990 78 T HN 0.242 8.482 8.240 -0.000 0.000 0.464 79 F N 2.910 122.832 119.950 -0.046 0.000 2.063 79 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 79 F C 1.746 177.457 175.800 -0.148 0.000 1.105 79 F CA 0.851 58.790 58.000 -0.101 0.000 1.215 79 F CB -0.952 37.997 39.000 -0.086 0.000 0.972 79 F HN 0.055 8.355 8.300 -0.000 0.000 0.483 80 I N 0.184 120.874 120.570 0.201 0.000 2.361 80 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 80 I C 2.471 178.641 176.117 0.089 0.000 1.133 80 I CA 1.608 62.900 61.300 -0.012 0.000 1.413 80 I CB -1.168 36.513 38.000 -0.532 0.000 1.073 80 I HN 0.284 8.494 8.210 -0.000 0.000 0.424 81 H N 0.549 119.602 119.070 -0.027 0.000 2.293 81 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 81 H C 2.257 177.569 175.328 -0.026 0.000 1.082 81 H CA 1.725 57.761 56.048 -0.020 0.000 1.308 81 H CB -0.809 28.946 29.762 -0.011 0.000 1.375 81 H HN 0.263 8.543 8.280 -0.000 0.000 0.495 82 G N 0.791 109.527 108.800 -0.107 0.000 2.514 82 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 82 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 82 G C 1.774 176.588 174.900 -0.143 0.000 1.198 82 G CA 1.177 46.142 45.100 -0.225 0.000 0.780 82 G HN 0.401 8.691 8.290 -0.000 0.000 0.565 83 L N 0.433 121.610 121.223 -0.076 0.000 2.103 83 L HA -0.144 4.195 4.340 -0.000 0.000 0.215 83 L C 2.738 179.606 176.870 -0.003 0.000 1.080 83 L CA 1.987 56.813 54.840 -0.023 0.000 0.764 83 L CB -0.495 41.613 42.059 0.083 0.000 0.890 83 L HN 0.111 8.341 8.230 -0.000 0.000 0.435 84 K N -0.475 119.942 120.400 0.028 0.000 2.002 84 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 84 K C 2.125 178.728 176.600 0.006 0.000 1.048 84 K CA 1.258 57.572 56.287 0.044 0.000 0.930 84 K CB -0.167 32.401 32.500 0.112 0.000 0.714 84 K HN -0.008 8.242 8.250 -0.000 0.000 0.438 85 K N 0.267 120.641 120.400 -0.043 0.000 2.020 85 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 85 K C 2.020 178.577 176.600 -0.072 0.000 1.050 85 K CA 1.541 57.778 56.287 -0.084 0.000 0.929 85 K CB -0.814 31.571 32.500 -0.192 0.000 0.714 85 K HN 0.232 8.482 8.250 -0.000 0.000 0.443 86 A N 0.160 122.927 122.820 -0.087 0.000 2.148 86 A HA -0.121 4.199 4.320 -0.000 0.000 0.222 86 A C 1.676 179.231 177.584 -0.048 0.000 1.161 86 A CA 2.171 54.161 52.037 -0.078 0.000 0.662 86 A CB -0.820 18.123 19.000 -0.095 0.000 0.799 86 A HN 0.516 8.666 8.150 -0.000 0.000 0.466 87 G N -0.985 107.797 108.800 -0.031 0.000 2.189 87 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 87 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 87 G C 0.341 175.235 174.900 -0.009 0.000 0.975 87 G CA 0.450 45.540 45.100 -0.016 0.000 0.644 87 G HN 1.530 9.820 8.290 -0.000 0.000 0.537 88 I N -1.456 119.107 120.570 -0.011 0.000 2.308 88 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 88 I C 1.116 177.240 176.117 0.013 0.000 1.078 88 I CA -0.026 61.273 61.300 -0.002 0.000 1.292 88 I CB 1.207 39.203 38.000 -0.007 0.000 1.423 88 I HN 0.185 8.395 8.210 -0.000 0.000 0.493 89 E N 4.856 125.063 120.200 0.012 0.000 2.409 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 89 E C 1.719 178.329 176.600 0.015 0.000 1.024 89 E CA 0.693 57.103 56.400 0.016 0.000 0.861 89 E CB 0.348 30.056 29.700 0.012 0.000 0.788 89 E HN 0.805 9.165 8.360 -0.000 0.000 0.521 90 V N 1.371 121.293 119.914 0.014 0.000 2.218 90 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 90 V C 0.751 176.853 176.094 0.013 0.000 1.057 90 V CA 2.440 64.747 62.300 0.011 0.000 1.022 90 V CB -0.386 31.447 31.823 0.016 0.000 0.645 90 V HN 0.298 8.488 8.190 -0.000 0.000 0.451 91 D N 0.897 121.322 120.400 0.041 0.000 2.429 91 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 91 D C 0.248 176.555 176.300 0.013 0.000 1.294 91 D CA -0.052 53.971 54.000 0.038 0.000 1.063 91 D CB -0.367 40.496 40.800 0.106 0.000 1.096 91 D HN 0.681 9.051 8.370 -0.000 0.000 0.516 92 R N 1.375 121.859 120.500 -0.027 0.000 2.351 92 R HA 0.190 4.530 4.340 -0.000 0.000 0.318 92 R C 0.981 177.206 176.300 -0.125 0.000 1.055 92 R CA -0.358 55.714 56.100 -0.046 0.000 0.968 92 R CB 0.404 30.663 30.300 -0.069 0.000 0.974 92 R HN -0.094 8.176 8.270 -0.000 0.000 0.439 93 K N 1.965 122.336 120.400 -0.049 0.000 2.304 93 K HA -0.281 4.039 4.320 -0.000 0.000 0.204 93 K C 1.405 177.700 176.600 -0.508 0.000 1.044 93 K CA 1.827 58.082 56.287 -0.052 0.000 0.932 93 K CB -0.281 32.366 32.500 0.245 0.000 0.735 93 K HN 0.694 8.944 8.250 -0.000 0.000 0.468 94 N N 0.577 118.727 118.700 -0.916 0.000 2.084 94 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 94 N C 1.140 176.070 175.510 -0.966 0.000 1.030 94 N CA 1.381 53.351 53.050 -1.799 0.000 0.849 94 N CB 0.003 37.758 38.487 -1.222 0.000 1.012 94 N HN 0.198 8.578 8.380 -0.000 0.000 0.423 95 L N -0.261 120.658 121.223 -0.508 0.000 2.567 95 L HA 0.302 4.642 4.340 -0.000 0.000 0.225 95 L C 1.606 178.358 176.870 -0.197 0.000 1.119 95 L CA 0.198 54.860 54.840 -0.297 0.000 0.871 95 L CB -0.129 41.819 42.059 -0.185 0.000 1.036 95 L HN 0.063 8.293 8.230 -0.000 0.000 0.459 96 A N 0.331 123.036 122.820 -0.191 0.000 2.247 96 A HA -0.160 4.160 4.320 -0.000 0.000 0.205 96 A C 1.625 179.086 177.584 -0.205 0.000 1.261 96 A CA 0.967 52.937 52.037 -0.110 0.000 0.853 96 A CB -0.753 18.212 19.000 -0.059 0.000 0.793 96 A HN 0.563 8.713 8.150 -0.000 0.000 0.487 97 D N -0.167 120.092 120.400 -0.236 0.000 2.338 97 D HA -0.049 4.591 4.640 -0.000 0.000 0.239 97 D C 1.266 177.480 176.300 -0.144 0.000 1.095 97 D CA -0.054 53.835 54.000 -0.185 0.000 0.888 97 D CB -0.126 40.571 40.800 -0.172 0.000 0.899 97 D HN 0.501 8.871 8.370 -0.000 0.000 0.525 98 L N 1.218 122.368 121.223 -0.121 0.000 1.924 98 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 98 L C 2.872 179.670 176.870 -0.120 0.000 1.081 98 L CA 1.692 56.498 54.840 -0.057 0.000 0.780 98 L CB -1.026 41.065 42.059 0.053 0.000 0.891 98 L HN 0.124 8.354 8.230 -0.000 0.000 0.434 99 A N -0.361 122.287 122.820 -0.286 0.000 1.629 99 A HA -0.359 3.961 4.320 -0.000 0.000 0.323 99 A C 2.118 179.552 177.584 -0.250 0.000 3.767 99 A CA 3.468 55.170 52.037 -0.559 0.000 0.895 99 A CB -1.744 16.722 19.000 -0.890 0.000 0.766 99 A HN 0.343 8.493 8.150 -0.000 0.000 0.562 100 V N -0.329 119.482 119.914 -0.172 0.000 2.283 100 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 100 V C 1.398 177.465 176.094 -0.046 0.000 1.039 100 V CA 2.049 64.296 62.300 -0.089 0.000 1.016 100 V CB -0.933 30.852 31.823 -0.062 0.000 0.650 100 V HN 0.773 8.963 8.190 -0.000 0.000 0.449 101 R N -0.168 120.309 120.500 -0.039 0.000 2.787 101 R HA 0.545 4.885 4.340 -0.000 0.000 0.271 101 R C -0.299 176.002 176.300 0.001 0.000 0.993 101 R CA -0.829 55.263 56.100 -0.013 0.000 0.993 101 R CB 0.399 30.692 30.300 -0.012 0.000 1.155 101 R HN 0.068 8.338 8.270 -0.000 0.000 0.486 102 E N -0.031 120.180 120.200 0.018 0.000 2.228 102 E HA -0.140 4.210 4.350 -0.000 0.000 0.213 102 E C -1.654 174.988 176.600 0.070 0.000 1.282 102 E CA 0.402 56.825 56.400 0.038 0.000 0.707 102 E CB -1.233 28.485 29.700 0.029 0.000 1.150 102 E HN 0.610 8.970 8.360 -0.000 0.000 0.362 103 P HA -0.192 4.228 4.420 -0.000 0.000 0.219 103 P C 1.356 178.786 177.300 0.217 0.000 1.146 103 P CA 1.199 64.392 63.100 0.156 0.000 0.808 103 P CB 0.326 32.109 31.700 0.139 0.000 0.779 104 Q N 0.118 120.002 119.800 0.141 0.000 2.045 104 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 104 Q C 2.290 178.365 176.000 0.124 0.000 0.991 104 Q CA 1.571 57.446 55.803 0.119 0.000 0.851 104 Q CB -1.815 26.966 28.738 0.072 0.000 0.911 104 Q HN 0.108 8.378 8.270 -0.000 0.000 0.418 105 V N 0.303 120.286 119.914 0.116 0.000 2.469 105 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 105 V C 1.828 178.007 176.094 0.141 0.000 1.064 105 V CA 1.749 64.109 62.300 0.100 0.000 1.066 105 V CB -0.674 31.201 31.823 0.086 0.000 0.667 105 V HN 0.266 8.456 8.190 -0.000 0.000 0.461 106 F N 1.604 121.583 119.950 0.049 0.000 2.053 106 F HA 0.005 4.532 4.527 -0.000 0.000 0.292 106 F C 2.406 178.240 175.800 0.058 0.000 1.125 106 F CA 1.308 59.346 58.000 0.063 0.000 1.193 106 F CB -0.879 38.153 39.000 0.054 0.000 0.996 106 F HN 0.057 8.357 8.300 -0.000 0.000 0.470 107 A N 0.234 123.164 122.820 0.185 0.000 1.927 107 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 107 A C 2.283 179.870 177.584 0.006 0.000 1.185 107 A CA 2.150 54.323 52.037 0.226 0.000 0.639 107 A CB -1.112 18.105 19.000 0.363 0.000 0.820 107 A HN 0.555 8.705 8.150 -0.000 0.000 0.451 108 E N -0.385 119.814 120.200 -0.003 0.000 2.058 108 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 108 E C 2.007 178.529 176.600 -0.130 0.000 0.997 108 E CA 1.235 57.607 56.400 -0.047 0.000 0.801 108 E CB -0.318 29.373 29.700 -0.015 0.000 0.746 108 E HN 0.656 9.016 8.360 -0.000 0.000 0.450 109 L N 0.421 121.545 121.223 -0.164 0.000 2.261 109 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 109 L C 2.337 178.913 176.870 -0.489 0.000 1.114 109 L CA 0.435 55.124 54.840 -0.251 0.000 0.777 109 L CB -0.144 41.820 42.059 -0.159 0.000 0.910 109 L HN 0.020 8.250 8.230 -0.000 0.000 0.440 110 V N -0.732 118.861 119.914 -0.535 0.000 2.239 110 V HA -0.185 3.935 4.120 -0.000 0.000 0.242 110 V C 2.358 178.220 176.094 -0.388 0.000 1.038 110 V CA 1.537 63.457 62.300 -0.633 0.000 1.002 110 V CB -0.549 31.028 31.823 -0.411 0.000 0.641 110 V HN 0.408 8.598 8.190 -0.000 0.000 0.449 111 E N 0.220 120.292 120.200 -0.213 0.000 2.171 111 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 111 E C 2.269 178.762 176.600 -0.178 0.000 0.997 111 E CA 0.897 57.206 56.400 -0.152 0.000 0.810 111 E CB -0.508 29.135 29.700 -0.096 0.000 0.738 111 E HN 0.336 8.696 8.360 -0.000 0.000 0.467 112 R N 0.517 120.893 120.500 -0.206 0.000 2.091 112 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 112 R C 2.129 178.307 176.300 -0.205 0.000 1.136 112 R CA 1.563 57.554 56.100 -0.182 0.000 0.959 112 R CB -0.717 29.479 30.300 -0.173 0.000 0.856 112 R HN 0.277 8.547 8.270 -0.000 0.000 0.437 113 A N 0.666 123.308 122.820 -0.297 0.000 1.943 113 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 113 A C 1.993 179.432 177.584 -0.242 0.000 1.181 113 A CA 0.523 52.387 52.037 -0.288 0.000 0.653 113 A CB -0.108 18.652 19.000 -0.399 0.000 0.833 113 A HN 0.104 8.254 8.150 -0.000 0.000 0.451 114 K N 0.274 120.526 120.400 -0.247 0.000 2.015 114 K HA -0.255 4.065 4.320 -0.000 0.000 0.220 114 K C 2.330 178.850 176.600 -0.132 0.000 1.055 114 K CA 1.634 57.821 56.287 -0.166 0.000 0.951 114 K CB -0.680 31.736 32.500 -0.140 0.000 0.725 114 K HN 0.429 8.679 8.250 -0.000 0.000 0.449 115 A N 1.481 124.225 122.820 -0.127 0.000 1.859 115 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 115 A C 2.467 179.987 177.584 -0.107 0.000 1.198 115 A CA 2.674 54.651 52.037 -0.101 0.000 0.629 115 A CB -0.975 17.969 19.000 -0.094 0.000 0.830 115 A HN 0.427 8.577 8.150 -0.000 0.000 0.446 116 A N -1.496 121.246 122.820 -0.129 0.000 1.958 116 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 116 A C 2.126 179.622 177.584 -0.147 0.000 1.178 116 A CA 2.033 53.991 52.037 -0.132 0.000 0.642 116 A CB -0.568 18.341 19.000 -0.151 0.000 0.816 116 A HN 0.577 8.727 8.150 -0.000 0.000 0.453 117 Q N -0.786 118.917 119.800 -0.161 0.000 1.857 117 Q HA 0.144 4.484 4.340 -0.000 0.000 0.237 117 Q C 1.114 177.050 176.000 -0.107 0.000 1.004 117 Q CA 1.731 57.438 55.803 -0.161 0.000 0.881 117 Q CB -0.825 27.836 28.738 -0.127 0.000 0.946 117 Q HN 0.778 9.048 8.270 -0.000 0.000 0.421 118 G N 0.000 108.753 108.800 -0.078 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 118 G HN 0.000 8.290 8.290 -0.000 0.000 0.925