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 2ga5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESSTDGQVV PQEVLNLPLE KYHEEADDYL DHLLDSLEEL SEAHPDCIPD DATA SEQUENCE VELSHGVMTL EIPAFGTYVI NKQPPNKQIW LASPLSGPNR FDLLNGEWVS DATA SEQUENCE LRNGTKLTDI LTEEVEKAIS KSQ 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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N -0.524 119.676 120.200 0.001 0.000 1.237 2 E HA 0.080 4.432 4.350 0.004 0.000 0.205 2 E C -0.713 175.889 176.600 0.003 0.000 0.979 2 E CA -0.081 56.321 56.400 0.003 0.000 0.945 2 E CB -0.015 29.686 29.700 0.002 0.000 4.739 2 E HN 0.476 8.836 8.360 0.000 0.000 0.646 3 S N 0.551 116.252 115.700 0.003 0.000 2.652 3 S HA 0.172 4.644 4.470 0.004 0.000 0.267 3 S C -0.821 173.783 174.600 0.006 0.000 1.201 3 S CA -0.272 57.930 58.200 0.004 0.000 0.996 3 S CB 0.781 63.983 63.200 0.004 0.000 1.054 3 S HN -0.421 7.890 8.310 0.001 0.000 0.561 4 S N -0.976 114.728 115.700 0.008 0.000 2.618 4 S HA 0.434 4.911 4.470 0.011 0.000 0.277 4 S C -1.787 172.819 174.600 0.011 0.000 1.138 4 S CA -0.277 57.929 58.200 0.010 0.000 0.844 4 S CB 1.141 64.347 63.200 0.009 0.000 1.127 4 S HN -0.111 8.203 8.310 0.007 0.000 0.474 5 T N 0.033 114.594 114.554 0.013 0.000 2.731 5 T HA 0.408 4.763 4.350 0.009 0.000 0.300 5 T C -2.105 172.599 174.700 0.007 0.000 1.283 5 T CA -0.382 61.725 62.100 0.012 0.000 1.005 5 T CB 0.807 69.687 68.868 0.019 0.000 1.420 5 T HN -0.239 8.009 8.240 0.013 0.000 0.503 6 D N -0.324 120.077 120.400 0.001 0.000 2.655 6 D HA 0.152 4.789 4.640 -0.006 0.000 0.229 6 D C -0.689 175.599 176.300 -0.019 0.000 1.229 6 D CA -0.061 53.935 54.000 -0.007 0.000 0.807 6 D CB 2.027 42.825 40.800 -0.004 0.000 1.514 6 D HN -0.055 8.316 8.370 0.001 0.000 0.444 7 G N 0.359 109.140 108.800 -0.033 0.000 3.025 7 G HA2 0.079 4.014 3.960 -0.041 0.000 0.305 7 G HA3 0.079 3.993 3.960 -0.077 0.000 0.305 7 G C -0.986 173.880 174.900 -0.055 0.000 1.568 7 G CA 0.667 45.735 45.100 -0.053 0.000 0.916 7 G HN 0.064 8.337 8.290 -0.029 0.000 0.502 8 Q N 3.692 123.471 119.800 -0.034 0.000 2.401 8 Q HA 0.220 4.542 4.340 -0.030 0.000 0.260 8 Q C -0.349 175.639 176.000 -0.020 0.000 1.034 8 Q CA -0.351 55.437 55.803 -0.024 0.000 0.737 8 Q CB 0.617 29.348 28.738 -0.011 0.000 1.227 8 Q HN 0.106 8.360 8.270 -0.027 0.000 0.488 9 V N 6.091 125.991 119.914 -0.023 0.000 2.224 9 V HA 0.156 4.266 4.120 -0.016 0.000 0.289 9 V C -0.756 175.332 176.094 -0.010 0.000 1.518 9 V CA -1.582 60.708 62.300 -0.017 0.000 1.533 9 V CB -1.237 30.573 31.823 -0.022 0.000 1.460 9 V HN 0.560 8.732 8.190 -0.030 0.000 0.515 10 V N 3.221 123.132 119.914 -0.006 0.000 3.598 10 V HA -0.211 3.909 4.120 -0.001 0.000 0.514 10 V C -1.356 174.739 176.094 0.002 0.000 0.682 10 V CA 0.077 62.376 62.300 -0.002 0.000 2.068 10 V CB 1.272 33.094 31.823 -0.002 0.000 2.488 10 V HN -0.495 7.630 8.190 -0.007 0.061 0.512 11 P HA 0.128 4.717 4.420 0.013 -0.162 0.238 11 P C -1.148 176.158 177.300 0.009 0.000 1.729 11 P CA -0.014 63.092 63.100 0.009 0.000 1.055 11 P CB -1.106 30.599 31.700 0.009 0.000 1.980 12 Q N 1.073 120.878 119.800 0.008 0.000 2.392 12 Q HA -0.110 4.233 4.340 0.005 0.000 0.203 12 Q C 0.600 176.606 176.000 0.010 0.000 0.917 12 Q CA 1.464 57.271 55.803 0.006 0.000 0.939 12 Q CB 0.547 29.287 28.738 0.002 0.000 1.063 12 Q HN 0.187 8.404 8.270 0.008 0.057 0.516 13 E N -1.839 118.372 120.200 0.018 0.000 2.216 13 E HA -0.142 4.218 4.350 0.017 0.000 0.192 13 E C 1.784 178.397 176.600 0.022 0.000 0.973 13 E CA 1.876 58.290 56.400 0.024 0.000 0.851 13 E CB -0.521 29.205 29.700 0.044 0.000 0.804 13 E HN 0.120 8.438 8.360 0.019 0.054 0.477 14 V N 0.338 120.264 119.914 0.020 0.000 2.568 14 V HA -0.351 3.782 4.120 0.021 0.000 0.253 14 V C 0.802 176.903 176.094 0.013 0.000 1.072 14 V CA 3.111 65.421 62.300 0.018 0.000 1.084 14 V CB -0.670 31.162 31.823 0.015 0.000 0.676 14 V HN 0.191 8.393 8.190 0.020 0.000 0.469 15 L N -2.584 118.645 121.223 0.010 0.000 2.446 15 L HA -0.015 4.329 4.340 0.007 0.000 0.219 15 L C -0.346 176.528 176.870 0.005 0.000 1.116 15 L CA 0.867 55.711 54.840 0.007 0.000 0.844 15 L CB 0.345 42.407 42.059 0.005 0.000 0.970 15 L HN -0.005 8.199 8.230 0.010 0.032 0.457 16 N N -2.795 115.909 118.700 0.006 0.000 3.184 16 N HA 0.129 4.870 4.740 0.002 0.000 0.353 16 N C -1.779 173.735 175.510 0.006 0.000 1.441 16 N CA -0.934 52.118 53.050 0.003 0.000 0.723 16 N CB 2.317 40.803 38.487 -0.001 0.000 1.547 16 N HN -0.787 7.422 8.380 0.009 0.176 0.624 17 L N -1.310 119.914 121.223 0.001 0.000 2.536 17 L HA 0.116 4.460 4.340 0.007 0.000 0.294 17 L C -0.836 176.046 176.870 0.020 0.000 1.257 17 L CA 0.101 54.944 54.840 0.005 0.000 0.850 17 L CB -0.370 41.683 42.059 -0.010 0.000 1.105 17 L HN 0.035 8.262 8.230 -0.005 0.000 0.517 18 P HA 0.077 4.531 4.420 0.056 0.000 0.244 18 P C -0.508 176.851 177.300 0.099 0.000 1.723 18 P CA -0.144 62.992 63.100 0.060 0.000 1.110 18 P CB -1.495 30.239 31.700 0.057 0.000 1.972 19 L N 2.551 123.828 121.223 0.090 0.000 2.012 19 L HA -0.495 3.881 4.340 0.059 0.000 0.210 19 L C 1.516 178.565 176.870 0.299 0.000 1.073 19 L CA 3.865 58.789 54.840 0.140 0.000 0.748 19 L CB -0.346 41.784 42.059 0.119 0.000 0.891 19 L HN 0.134 8.359 8.230 0.064 0.043 0.431 20 E N -0.595 119.737 120.200 0.219 0.000 2.085 20 E HA -0.472 4.034 4.350 0.259 0.000 0.194 20 E C 1.936 178.666 176.600 0.216 0.000 0.994 20 E CA 3.740 60.267 56.400 0.213 0.000 0.801 20 E CB -0.426 29.346 29.700 0.119 0.000 0.743 20 E HN 0.231 8.681 8.360 0.150 0.000 0.453 21 K N -2.037 118.465 120.400 0.171 0.000 2.148 21 K HA -0.236 4.155 4.320 0.119 0.000 0.204 21 K C 1.944 178.648 176.600 0.174 0.000 1.050 21 K CA 2.289 58.661 56.287 0.141 0.000 0.942 21 K CB -0.738 31.821 32.500 0.097 0.000 0.724 21 K HN -0.086 8.247 8.250 0.148 0.006 0.446 22 Y N 0.801 121.137 120.300 0.059 0.000 2.200 22 Y HA -0.359 4.231 4.550 0.067 0.000 0.290 22 Y C 1.722 177.633 175.900 0.019 0.000 1.137 22 Y CA 3.022 61.136 58.100 0.023 0.000 1.163 22 Y CB -0.056 38.363 38.460 -0.069 0.000 0.988 22 Y HN -0.309 8.031 8.280 0.306 0.123 0.518 23 H N -2.590 116.676 119.070 0.327 0.000 2.462 23 H HA -0.155 4.436 4.556 0.059 0.000 0.292 23 H C 2.980 178.344 175.328 0.061 0.000 1.049 23 H CA 4.125 60.277 56.048 0.172 0.000 1.334 23 H CB 0.025 29.925 29.762 0.230 0.000 1.404 23 H HN 0.001 8.571 8.280 0.484 0.000 0.544 24 E N -0.095 120.216 120.200 0.185 0.000 2.028 24 E HA -0.239 4.174 4.350 0.105 0.000 0.190 24 E C 2.227 178.881 176.600 0.090 0.000 0.984 24 E CA 3.560 60.030 56.400 0.116 0.000 0.800 24 E CB -0.132 29.631 29.700 0.105 0.000 0.758 24 E HN -0.209 8.161 8.360 0.216 0.120 0.448 25 E N -0.306 119.962 120.200 0.113 0.000 2.028 25 E HA -0.260 4.186 4.350 0.159 0.000 0.191 25 E C 2.443 179.218 176.600 0.292 0.000 0.988 25 E CA 2.940 59.461 56.400 0.201 0.000 0.799 25 E CB -0.086 29.758 29.700 0.241 0.000 0.755 25 E HN -0.108 8.316 8.360 0.107 0.000 0.447 26 A N -1.437 121.469 122.820 0.143 0.000 1.940 26 A HA -0.302 4.111 4.320 0.156 0.000 0.219 26 A C 1.856 179.450 177.584 0.016 0.000 1.176 26 A CA 3.316 55.367 52.037 0.024 0.000 0.631 26 A CB -0.841 17.925 19.000 -0.389 0.000 0.814 26 A HN -0.119 8.038 8.150 0.011 0.000 0.446 27 D N -2.064 118.345 120.400 0.014 0.000 2.097 27 D HA -0.255 4.390 4.640 0.008 0.000 0.197 27 D C 1.828 178.087 176.300 -0.068 0.000 0.984 27 D CA 2.875 56.879 54.000 0.005 0.000 0.826 27 D CB -0.135 40.690 40.800 0.041 0.000 0.973 27 D HN -0.425 7.844 8.370 0.021 0.113 0.460 28 D N -0.204 120.143 120.400 -0.089 0.000 2.183 28 D HA -0.200 4.106 4.640 -0.556 0.000 0.203 28 D C 2.683 178.799 176.300 -0.307 0.000 0.969 28 D CA 2.973 56.771 54.000 -0.337 0.000 0.842 28 D CB -0.138 40.565 40.800 -0.161 0.000 0.957 28 D HN -0.297 8.068 8.370 -0.008 0.000 0.484 29 Y N 1.199 121.468 120.300 -0.052 0.000 2.133 29 Y HA -0.392 4.232 4.550 0.124 0.000 0.287 29 Y C 2.137 178.008 175.900 -0.048 0.000 1.134 29 Y CA 4.131 62.245 58.100 0.022 0.000 1.133 29 Y CB 0.179 38.671 38.460 0.053 0.000 0.987 29 Y HN 0.233 8.406 8.280 0.169 0.208 0.502 30 L N -2.629 118.644 121.223 0.084 0.000 2.056 30 L HA -0.452 3.897 4.340 0.016 0.000 0.207 30 L C 2.157 179.021 176.870 -0.010 0.000 1.078 30 L CA 3.357 58.203 54.840 0.010 0.000 0.749 30 L CB -0.952 41.092 42.059 -0.025 0.000 0.901 30 L HN -0.006 8.270 8.230 0.077 0.000 0.433 31 D N -0.606 119.747 120.400 -0.078 0.000 2.097 31 D HA -0.295 4.314 4.640 -0.052 0.000 0.195 31 D C 2.577 178.844 176.300 -0.055 0.000 0.989 31 D CA 4.202 58.136 54.000 -0.110 0.000 0.827 31 D CB -0.118 40.554 40.800 -0.214 0.000 0.966 31 D HN -0.155 8.153 8.370 -0.103 0.000 0.456 32 H N -0.548 118.524 119.070 0.004 0.000 2.421 32 H HA -0.171 4.377 4.556 -0.014 0.000 0.298 32 H C 2.589 177.919 175.328 0.004 0.000 1.087 32 H CA 2.406 58.447 56.048 -0.012 0.000 1.330 32 H CB -0.264 29.466 29.762 -0.053 0.000 1.388 32 H HN -0.129 7.853 8.280 -0.312 0.111 0.526 33 L N -0.673 120.627 121.223 0.128 0.000 2.005 33 L HA -0.272 4.118 4.340 0.082 0.000 0.207 33 L C 1.647 178.551 176.870 0.057 0.000 1.072 33 L CA 3.206 58.095 54.840 0.082 0.000 0.744 33 L CB 0.067 42.164 42.059 0.063 0.000 0.895 33 L HN -0.366 7.805 8.230 0.111 0.125 0.433 34 L N -6.129 115.120 121.223 0.044 0.000 2.201 34 L HA -0.228 4.133 4.340 0.036 0.000 0.212 34 L C 1.894 178.789 176.870 0.040 0.000 1.105 34 L CA 2.753 57.614 54.840 0.035 0.000 0.775 34 L CB -0.948 41.123 42.059 0.021 0.000 0.913 34 L HN -0.207 8.046 8.230 0.038 0.000 0.440 35 D N 1.029 121.461 120.400 0.053 0.000 2.123 35 D HA -0.198 4.673 4.640 0.043 -0.205 0.200 35 D C 2.372 178.704 176.300 0.053 0.000 0.976 35 D CA 3.592 57.627 54.000 0.057 0.000 0.831 35 D CB 0.136 40.990 40.800 0.090 0.000 0.974 35 D HN 0.194 8.486 8.370 0.061 0.114 0.469 36 S N 0.095 115.830 115.700 0.058 0.000 2.371 36 S HA -0.247 4.245 4.470 0.037 0.000 0.224 36 S C 2.069 176.701 174.600 0.054 0.000 1.029 36 S CA 3.269 61.497 58.200 0.046 0.000 0.978 36 S CB 0.052 63.275 63.200 0.039 0.000 0.833 36 S HN -0.349 8.004 8.310 0.071 0.000 0.466 37 L N 0.201 121.456 121.223 0.053 0.000 2.093 37 L HA -0.252 4.129 4.340 0.068 0.000 0.208 37 L C 2.087 178.993 176.870 0.060 0.000 1.085 37 L CA 2.721 57.596 54.840 0.059 0.000 0.755 37 L CB -0.962 41.127 42.059 0.051 0.000 0.904 37 L HN -0.183 8.077 8.230 0.050 0.000 0.435 38 E N -0.707 119.522 120.200 0.049 0.000 2.077 38 E HA -0.379 3.995 4.350 0.040 0.000 0.193 38 E C 2.558 179.187 176.600 0.047 0.000 0.989 38 E CA 3.586 60.011 56.400 0.042 0.000 0.800 38 E CB -0.364 29.354 29.700 0.031 0.000 0.746 38 E HN -0.114 8.170 8.360 0.045 0.103 0.452 39 E N -0.670 119.558 120.200 0.046 0.000 2.152 39 E HA -0.219 4.147 4.350 0.028 0.000 0.192 39 E C 2.528 179.168 176.600 0.066 0.000 0.983 39 E CA 2.527 58.949 56.400 0.037 0.000 0.818 39 E CB 0.149 29.859 29.700 0.017 0.000 0.758 39 E HN -0.607 7.780 8.360 0.045 0.000 0.467 40 L N -1.319 119.974 121.223 0.117 0.000 2.179 40 L HA -0.206 4.322 4.340 0.314 0.000 0.208 40 L C 2.245 179.279 176.870 0.273 0.000 1.096 40 L CA 3.113 58.110 54.840 0.262 0.000 0.779 40 L CB -0.008 42.194 42.059 0.238 0.000 0.922 40 L HN -0.071 8.108 8.230 0.094 0.107 0.443 41 S N -1.381 114.402 115.700 0.138 0.000 2.470 41 S HA -0.206 4.316 4.470 0.088 0.000 0.225 41 S C 1.028 175.680 174.600 0.087 0.000 1.006 41 S CA 3.157 61.413 58.200 0.093 0.000 0.934 41 S CB -0.017 63.215 63.200 0.054 0.000 0.778 41 S HN 0.114 8.488 8.310 0.107 0.000 0.517 42 E N 0.547 120.796 120.200 0.083 0.000 2.216 42 E HA -0.088 4.291 4.350 0.048 0.000 0.192 42 E C 1.285 177.923 176.600 0.062 0.000 0.973 42 E CA 1.691 58.125 56.400 0.057 0.000 0.851 42 E CB 0.424 30.145 29.700 0.036 0.000 0.804 42 E HN -0.570 7.712 8.360 0.087 0.131 0.477 43 A N -0.465 122.400 122.820 0.074 0.000 1.935 43 A HA -0.079 4.245 4.320 0.007 0.000 0.214 43 A C -0.353 177.298 177.584 0.112 0.000 1.178 43 A CA 1.681 53.731 52.037 0.022 0.000 0.640 43 A CB 1.129 20.067 19.000 -0.104 0.000 0.825 43 A HN 0.058 8.151 8.150 0.093 0.112 0.447 44 H N -4.709 114.372 119.070 0.019 0.000 3.233 44 H HA 0.183 4.751 4.556 0.021 0.000 0.351 44 H C -3.128 172.221 175.328 0.034 0.000 1.551 44 H CA -2.306 53.756 56.048 0.023 0.000 1.545 44 H CB -1.585 28.189 29.762 0.021 0.000 2.269 44 H HN -0.353 8.070 8.280 0.412 0.104 0.701 45 P HA 0.004 4.491 4.420 0.007 -0.063 0.196 45 P C -0.228 177.057 177.300 -0.025 0.000 1.105 45 P CA 1.127 64.234 63.100 0.012 0.000 0.866 45 P CB 1.473 33.192 31.700 0.030 0.000 0.706 46 D N -4.428 115.974 120.400 0.004 0.000 1.422 46 D HA -0.067 4.580 4.640 0.011 0.000 0.858 46 D C -0.335 175.973 176.300 0.014 0.000 0.332 46 D CA 0.310 54.319 54.000 0.015 0.000 1.358 46 D CB -0.437 40.396 40.800 0.055 0.000 1.120 46 D HN 0.168 8.545 8.370 0.011 0.000 0.376 47 C N -1.394 117.904 119.300 -0.003 0.000 2.958 47 C HA 0.423 4.883 4.460 -0.000 0.000 0.402 47 C C -1.243 173.738 174.990 -0.016 0.000 1.718 47 C CA -0.521 58.491 59.018 -0.010 0.000 2.267 47 C CB 3.363 31.088 27.740 -0.024 0.000 2.382 47 C HN -0.131 8.091 8.230 -0.012 0.000 0.598 48 I N -0.618 119.933 120.570 -0.031 0.000 2.686 48 I HA 0.189 4.351 4.170 -0.013 0.000 0.287 48 I C -2.828 173.265 176.117 -0.040 0.000 1.745 48 I CA -1.357 59.927 61.300 -0.027 0.000 0.782 48 I CB 0.242 38.228 38.000 -0.024 0.000 1.774 48 I HN -0.462 7.719 8.210 -0.049 0.000 0.517 49 P HA 0.264 4.745 4.420 -0.078 -0.107 0.272 49 P C -1.939 175.348 177.300 -0.022 0.000 1.240 49 P CA -0.401 62.671 63.100 -0.047 0.000 0.791 49 P CB 0.908 32.589 31.700 -0.033 0.000 0.978 50 D N 0.564 120.952 120.400 -0.019 0.000 2.736 50 D HA 0.258 4.897 4.640 -0.002 0.000 0.243 50 D C -1.587 174.716 176.300 0.005 0.000 1.304 50 D CA -0.375 53.621 54.000 -0.007 0.000 0.934 50 D CB 3.494 44.287 40.800 -0.013 0.000 1.382 50 D HN 0.238 8.485 8.370 -0.027 0.106 0.571 51 V N 4.283 124.204 119.914 0.012 0.000 2.333 51 V HA 0.390 4.658 4.120 0.025 -0.133 0.274 51 V C -0.893 175.208 176.094 0.012 0.000 1.028 51 V CA -1.639 60.673 62.300 0.019 0.000 0.851 51 V CB 0.027 31.865 31.823 0.026 0.000 1.000 51 V HN 0.283 8.479 8.190 0.011 0.000 0.456 52 E N 8.130 128.338 120.200 0.012 0.000 2.183 52 E HA 0.306 4.655 4.350 -0.001 0.000 0.271 52 E C -2.053 174.549 176.600 0.004 0.000 0.919 52 E CA -1.777 54.626 56.400 0.004 0.000 0.781 52 E CB 3.784 33.486 29.700 0.002 0.000 1.140 52 E HN 0.686 8.943 8.360 0.018 0.114 0.402 53 L N 5.462 126.680 121.223 -0.008 0.000 2.343 53 L HA 0.515 4.969 4.340 -0.001 -0.114 0.278 53 L C -1.623 175.229 176.870 -0.031 0.000 0.996 53 L CA -1.186 53.647 54.840 -0.012 0.000 0.831 53 L CB 1.073 43.123 42.059 -0.015 0.000 1.232 53 L HN 0.320 8.541 8.230 -0.015 0.000 0.413 54 S N 6.754 122.445 115.700 -0.016 0.000 2.648 54 S HA 0.320 4.746 4.470 -0.073 0.000 0.305 54 S C -1.206 173.410 174.600 0.027 0.000 1.094 54 S CA -1.606 56.581 58.200 -0.022 0.000 0.983 54 S CB 2.436 65.639 63.200 0.005 0.000 1.101 54 S HN 0.920 9.121 8.310 0.001 0.110 0.514 55 H N 1.399 120.472 119.070 0.005 0.000 3.440 55 H HA -0.332 4.233 4.556 0.015 0.000 0.232 55 H C 0.365 175.699 175.328 0.010 0.000 1.130 55 H CA 1.413 57.468 56.048 0.012 0.000 1.459 55 H CB -0.902 28.868 29.762 0.015 0.000 1.607 55 H HN 0.412 8.703 8.280 0.017 0.000 0.515 56 G N 3.789 112.673 108.800 0.140 0.000 2.132 56 G HA2 -0.434 3.549 3.960 0.038 0.000 0.228 56 G HA3 -0.434 3.561 3.960 0.059 0.000 0.228 56 G C -1.821 173.092 174.900 0.021 0.000 1.000 56 G CA 0.019 45.155 45.100 0.060 0.000 0.693 56 G HN 0.340 8.718 8.290 0.147 0.000 0.515 57 V N -2.506 117.425 119.914 0.028 0.000 2.932 57 V HA 0.286 4.517 4.120 0.009 -0.105 0.307 57 V C -2.386 173.718 176.094 0.016 0.000 1.147 57 V CA -1.435 60.877 62.300 0.019 0.000 0.951 57 V CB 3.417 35.256 31.823 0.027 0.000 1.031 57 V HN 0.189 8.270 8.190 0.044 0.136 0.426 58 M N 6.668 126.280 119.600 0.019 0.000 1.987 58 M HA 0.589 5.183 4.480 0.017 -0.104 0.298 58 M C -1.561 174.765 176.300 0.042 0.000 0.892 58 M CA -2.324 52.989 55.300 0.023 0.000 0.885 58 M CB 1.326 33.935 32.600 0.014 0.000 1.469 58 M HN 0.584 8.776 8.290 0.024 0.112 0.389 59 T N 6.966 121.543 114.554 0.037 0.000 2.832 59 T HA 0.078 4.464 4.350 0.061 0.000 0.296 59 T C -1.519 173.211 174.700 0.049 0.000 0.968 59 T CA 0.255 62.382 62.100 0.045 0.000 1.107 59 T CB 0.744 69.630 68.868 0.029 0.000 0.916 59 T HN 0.732 8.988 8.240 0.026 0.000 0.517 60 L N 6.510 127.776 121.223 0.071 0.000 2.485 60 L HA 0.586 5.095 4.340 0.050 -0.139 0.260 60 L C -2.943 173.964 176.870 0.062 0.000 0.998 60 L CA -0.378 54.508 54.840 0.076 0.000 0.883 60 L CB 3.176 45.305 42.059 0.115 0.000 1.196 60 L HN 1.078 9.279 8.230 0.085 0.080 0.443 61 E N 6.540 126.747 120.200 0.012 0.000 2.289 61 E HA 0.128 4.456 4.350 -0.038 0.000 0.278 61 E C -1.636 174.914 176.600 -0.083 0.000 1.032 61 E CA -0.408 55.971 56.400 -0.034 0.000 0.854 61 E CB 1.788 31.465 29.700 -0.039 0.000 1.046 61 E HN 0.875 9.147 8.360 0.011 0.094 0.409 62 I N 5.703 126.168 120.570 -0.175 0.000 2.493 62 I HA 0.335 4.329 4.170 -0.293 0.000 0.279 62 I C -1.891 173.949 176.117 -0.462 0.000 1.045 62 I CA -3.580 57.490 61.300 -0.383 0.000 1.106 62 I CB 1.093 38.705 38.000 -0.647 0.000 1.216 62 I HN 0.777 8.794 8.210 -0.161 0.096 0.459 63 P HA 0.000 4.313 4.420 -0.178 0.000 0.235 63 P C -1.653 175.504 177.300 -0.238 0.000 1.720 63 P CA 0.495 63.465 63.100 -0.217 0.000 1.003 63 P CB -2.037 29.588 31.700 -0.126 0.000 1.968 64 A N -0.057 122.547 122.820 -0.360 0.000 1.781 64 A HA 0.026 4.342 4.320 -0.007 0.000 0.180 64 A C -0.802 176.855 177.584 0.121 0.000 1.996 64 A CA 0.476 52.434 52.037 -0.131 0.000 1.576 64 A CB 1.076 20.069 19.000 -0.012 0.000 1.609 64 A HN 0.511 8.318 8.150 -0.464 0.064 0.304 65 F N -3.219 116.735 119.950 0.006 0.000 2.834 65 F HA 0.278 4.801 4.527 -0.007 0.000 0.332 65 F C 0.322 176.092 175.800 -0.050 0.000 1.056 65 F CA -1.392 56.606 58.000 -0.003 0.000 1.178 65 F CB 2.339 41.362 39.000 0.039 0.000 1.037 65 F HN -0.640 6.997 8.300 -1.105 0.000 0.580 66 G N 0.003 108.713 108.800 -0.151 0.000 2.247 66 G HA2 -0.166 3.722 3.960 -0.121 0.000 0.229 66 G HA3 -0.166 3.841 3.960 -0.132 -0.126 0.229 66 G C -2.342 172.450 174.900 -0.181 0.000 1.345 66 G CA 0.123 45.135 45.100 -0.146 0.000 1.100 66 G HN -0.175 7.897 8.290 -0.362 0.000 0.473 67 T N 3.748 118.200 114.554 -0.170 0.000 2.890 67 T HA 0.594 5.085 4.350 -0.069 -0.182 0.295 67 T C -0.867 173.765 174.700 -0.114 0.000 0.993 67 T CA -0.169 61.868 62.100 -0.104 0.000 0.979 67 T CB 1.877 70.707 68.868 -0.063 0.000 0.967 67 T HN -0.330 7.666 8.240 -0.194 0.128 0.441 68 Y N 8.293 128.607 120.300 0.024 0.000 2.308 68 Y HA 0.354 5.110 4.550 0.051 -0.175 0.329 68 Y C -1.301 174.620 175.900 0.036 0.000 1.111 68 Y CA -0.523 57.604 58.100 0.045 0.000 1.179 68 Y CB 2.181 40.681 38.460 0.067 0.000 1.201 68 Y HN 1.094 9.482 8.280 0.180 0.000 0.483 69 V N 0.770 120.822 119.914 0.230 0.000 2.925 69 V HA 0.785 5.201 4.120 0.126 -0.221 0.311 69 V C -1.132 175.051 176.094 0.147 0.000 1.104 69 V CA -1.851 60.538 62.300 0.148 0.000 0.954 69 V CB 3.786 35.674 31.823 0.108 0.000 1.022 69 V HN 0.836 9.086 8.190 0.264 0.098 0.427 70 I N 2.398 123.024 120.570 0.095 0.000 2.531 70 I HA 0.618 5.082 4.170 0.101 -0.234 0.283 70 I C -1.395 174.733 176.117 0.018 0.000 1.083 70 I CA -0.863 60.471 61.300 0.058 0.000 1.071 70 I CB 2.281 40.278 38.000 -0.005 0.000 1.210 70 I HN 0.546 8.685 8.210 0.076 0.117 0.450 71 N N 7.375 126.104 118.700 0.048 0.000 2.381 71 N HA 0.348 5.136 4.740 -0.029 -0.065 0.294 71 N C -1.872 173.611 175.510 -0.046 0.000 1.216 71 N CA -1.185 51.867 53.050 0.002 0.000 0.803 71 N CB 4.068 42.572 38.487 0.029 0.000 1.372 71 N HN 0.826 9.179 8.380 0.123 0.101 0.500 72 K N -1.348 118.997 120.400 -0.091 0.000 3.320 72 K HA 0.389 4.864 4.320 -0.091 -0.209 0.194 72 K C -1.052 175.527 176.600 -0.036 0.000 1.085 72 K CA -0.171 56.044 56.287 -0.121 0.000 0.901 72 K CB 0.854 33.169 32.500 -0.310 0.000 0.765 72 K HN 0.501 8.710 8.250 -0.067 0.000 0.480 73 Q N 0.064 119.831 119.800 -0.056 0.000 2.263 73 Q HA 0.421 4.772 4.340 0.019 0.000 0.337 73 Q C -1.970 173.965 176.000 -0.108 0.000 0.906 73 Q CA -2.741 53.038 55.803 -0.039 0.000 1.124 73 Q CB 0.042 28.762 28.738 -0.030 0.000 1.255 73 Q HN 0.287 8.668 8.270 -0.090 -0.165 0.435 74 P HA 0.316 4.535 4.420 -0.335 0.000 0.274 74 P C -1.324 175.912 177.300 -0.107 0.000 1.260 74 P CA -1.507 61.472 63.100 -0.201 0.000 0.793 74 P CB -0.489 31.115 31.700 -0.160 0.000 1.048 75 P HA -0.020 4.362 4.420 -0.062 0.000 0.239 75 P C -1.279 176.002 177.300 -0.031 0.000 1.184 75 P CA 0.837 63.899 63.100 -0.063 0.000 0.760 75 P CB 0.329 31.992 31.700 -0.061 0.000 0.884 76 N N -0.780 117.913 118.700 -0.013 0.000 3.067 76 N HA -0.019 4.717 4.740 -0.006 0.000 0.213 76 N C -1.647 173.885 175.510 0.037 0.000 1.522 76 N CA 0.155 53.211 53.050 0.011 0.000 1.273 76 N CB 1.361 39.869 38.487 0.035 0.000 0.931 76 N HN -0.395 7.858 8.380 -0.019 0.115 0.799 77 K N 0.599 121.060 120.400 0.101 0.000 2.633 77 K HA 0.106 4.562 4.320 0.227 0.000 0.320 77 K C -2.663 174.110 176.600 0.289 0.000 1.312 77 K CA 0.734 57.143 56.287 0.204 0.000 1.081 77 K CB 0.040 32.652 32.500 0.187 0.000 1.406 77 K HN -0.241 8.070 8.250 0.103 0.000 0.519 78 Q N 1.241 121.207 119.800 0.277 0.000 2.687 78 Q HA 0.374 5.076 4.340 0.481 -0.073 0.295 78 Q C -2.178 173.913 176.000 0.152 0.000 0.920 78 Q CA -0.025 55.969 55.803 0.318 0.000 0.766 78 Q CB 4.916 33.843 28.738 0.315 0.000 1.467 78 Q HN -0.140 8.252 8.270 0.203 0.000 0.415 79 I N 1.150 121.800 120.570 0.133 0.000 2.354 79 I HA 0.379 4.675 4.170 -0.098 -0.184 0.286 79 I C -1.055 175.241 176.117 0.298 0.000 1.007 79 I CA -0.857 60.428 61.300 -0.026 0.000 1.167 79 I CB 2.623 40.338 38.000 -0.475 0.000 1.320 79 I HN 0.719 8.988 8.210 0.295 0.118 0.458 80 W N 8.882 130.180 121.300 -0.003 0.000 2.358 80 W HA 0.263 5.077 4.660 0.072 -0.110 0.307 80 W C -1.603 174.958 176.519 0.069 0.000 1.203 80 W CA -1.534 55.839 57.345 0.046 0.000 1.279 80 W CB 0.540 30.012 29.460 0.019 0.000 1.264 80 W HN 1.096 9.521 8.180 0.325 -0.050 0.474 81 L N 7.420 128.773 121.223 0.216 0.000 2.287 81 L HA 0.700 5.324 4.340 0.186 -0.172 0.280 81 L C -0.965 175.993 176.870 0.146 0.000 1.055 81 L CA -1.961 53.001 54.840 0.204 0.000 0.863 81 L CB 0.934 43.170 42.059 0.295 0.000 1.245 81 L HN 0.257 8.495 8.230 0.132 0.072 0.432 82 A N 8.987 131.900 122.820 0.155 0.000 2.438 82 A HA 0.136 4.564 4.320 0.044 -0.081 0.280 82 A C -0.586 177.035 177.584 0.061 0.000 1.160 82 A CA -0.908 51.186 52.037 0.094 0.000 0.821 82 A CB -0.067 18.995 19.000 0.104 0.000 1.101 82 A HN 0.934 9.085 8.150 0.178 0.106 0.515 83 S N 6.956 122.647 115.700 -0.016 0.000 2.598 83 S HA 0.033 4.422 4.470 -0.135 0.000 0.256 83 S C -0.758 173.619 174.600 -0.373 0.000 1.350 83 S CA -0.958 57.143 58.200 -0.165 0.000 0.984 83 S CB -1.206 61.936 63.200 -0.098 0.000 0.930 83 S HN -0.085 8.125 8.310 -0.019 0.088 0.577 84 P HA 0.038 4.339 4.420 -0.481 -0.169 0.239 84 P C -0.692 176.475 177.300 -0.223 0.000 1.184 84 P CA 1.472 64.269 63.100 -0.506 0.000 0.760 84 P CB 0.327 31.719 31.700 -0.514 0.000 0.884 85 L N -4.003 117.120 121.223 -0.167 0.000 2.638 85 L HA 0.202 4.493 4.340 -0.081 0.000 0.195 85 L C -1.243 175.587 176.870 -0.067 0.000 1.065 85 L CA 1.326 56.111 54.840 -0.092 0.000 0.859 85 L CB 1.461 43.479 42.059 -0.068 0.000 1.269 85 L HN -0.549 7.453 8.230 -0.190 0.114 0.484 86 S N -2.508 113.153 115.700 -0.066 0.000 4.481 86 S HA -0.031 4.423 4.470 -0.028 0.000 0.057 86 S C -1.748 172.824 174.600 -0.047 0.000 0.861 86 S CA 0.276 58.452 58.200 -0.039 0.000 0.865 86 S CB 0.117 63.303 63.200 -0.024 0.000 0.658 86 S HN -0.439 7.822 8.310 -0.081 0.000 0.778 87 G N 1.390 110.152 108.800 -0.063 0.000 3.113 87 G HA2 0.230 4.123 3.960 -0.113 0.000 0.301 87 G HA3 0.230 4.138 3.960 -0.087 0.000 0.301 87 G C -2.679 172.144 174.900 -0.129 0.000 1.606 87 G CA -1.112 43.931 45.100 -0.097 0.000 1.060 87 G HN -0.562 7.768 8.290 -0.061 -0.077 0.540 88 P HA -0.047 4.456 4.420 -0.112 -0.150 0.271 88 P C -1.912 175.062 177.300 -0.543 0.000 1.220 88 P CA -1.057 61.841 63.100 -0.336 0.000 0.768 88 P CB 0.658 32.043 31.700 -0.525 0.000 0.848 89 N N 2.386 120.888 118.700 -0.331 0.000 2.469 89 N HA 0.043 4.497 4.740 -0.476 0.000 0.253 89 N C -0.801 174.474 175.510 -0.391 0.000 0.970 89 N CA -1.231 51.599 53.050 -0.367 0.000 0.940 89 N CB 2.007 40.426 38.487 -0.113 0.000 1.128 89 N HN -0.099 8.155 8.380 -0.116 0.056 0.503 90 R N 5.429 125.600 120.500 -0.549 0.000 2.441 90 R HA -0.026 4.469 4.340 0.097 -0.097 0.300 90 R C -1.230 174.998 176.300 -0.120 0.000 1.284 90 R CA -1.007 54.980 56.100 -0.188 0.000 1.069 90 R CB -2.164 28.105 30.300 -0.052 0.000 1.087 90 R HN 0.261 8.161 8.270 -0.617 0.000 0.519 91 F N 4.914 124.927 119.950 0.105 0.000 2.394 91 F HA -0.039 4.556 4.527 0.113 0.000 0.340 91 F C -1.125 174.841 175.800 0.275 0.000 1.105 91 F CA 0.495 58.586 58.000 0.151 0.000 1.124 91 F CB 1.552 40.633 39.000 0.135 0.000 1.145 91 F HN 0.756 9.153 8.300 0.364 0.122 0.505 92 D N 3.242 123.890 120.400 0.412 0.000 2.175 92 D HA 0.321 5.201 4.640 0.400 0.000 0.248 92 D C -0.666 175.802 176.300 0.279 0.000 1.047 92 D CA -1.058 53.145 54.000 0.339 0.000 0.883 92 D CB 3.569 44.474 40.800 0.175 0.000 1.180 92 D HN 0.274 8.745 8.370 0.337 0.101 0.438 93 L N 0.034 121.312 121.223 0.092 0.000 2.455 93 L HA 0.365 4.151 4.340 -0.924 0.000 0.272 93 L C -1.485 175.214 176.870 -0.284 0.000 1.174 93 L CA -0.185 54.340 54.840 -0.525 0.000 0.869 93 L CB -0.847 40.714 42.059 -0.831 0.000 1.130 93 L HN 0.401 8.760 8.230 0.215 0.000 0.474 94 L N 5.891 126.924 121.223 -0.316 0.000 2.388 94 L HA 0.232 4.502 4.340 -0.116 0.000 0.267 94 L C -0.757 176.013 176.870 -0.166 0.000 0.995 94 L CA -0.198 54.546 54.840 -0.160 0.000 0.864 94 L CB 1.849 43.864 42.059 -0.072 0.000 1.216 94 L HN 0.328 8.196 8.230 -0.479 0.074 0.430 95 N N 6.450 125.068 118.700 -0.136 0.000 2.693 95 N HA -0.296 4.390 4.740 -0.090 0.000 0.250 95 N C -0.108 175.333 175.510 -0.115 0.000 1.033 95 N CA 1.173 54.163 53.050 -0.100 0.000 0.747 95 N CB -1.030 37.423 38.487 -0.057 0.000 0.964 95 N HN 0.955 9.261 8.380 -0.123 0.000 0.540 96 G N -5.618 103.058 108.800 -0.207 0.000 2.134 96 G HA2 -0.386 3.531 3.960 -0.217 0.000 0.209 96 G HA3 -0.386 3.531 3.960 -0.071 0.000 0.209 96 G C -1.533 173.259 174.900 -0.180 0.000 0.993 96 G CA -0.292 44.703 45.100 -0.174 0.000 0.669 96 G HN 0.155 8.249 8.290 -0.296 0.019 0.519 97 E N -0.590 119.421 120.200 -0.314 0.000 2.281 97 E HA 0.272 4.552 4.350 -0.117 0.000 0.266 97 E C -1.271 175.160 176.600 -0.282 0.000 0.893 97 E CA -1.268 55.006 56.400 -0.209 0.000 0.798 97 E CB 2.550 32.218 29.700 -0.053 0.000 1.245 97 E HN -0.111 7.957 8.360 -0.363 0.073 0.410 98 W N 5.109 126.336 121.300 -0.120 0.000 2.485 98 W HA 0.042 4.841 4.660 0.003 -0.137 0.315 98 W C -0.349 176.192 176.519 0.037 0.000 1.304 98 W CA -0.486 56.810 57.345 -0.082 0.000 1.345 98 W CB -0.341 28.971 29.460 -0.246 0.000 1.368 98 W HN 0.524 8.623 8.180 -0.135 0.000 0.497 99 V N -3.393 116.756 119.914 0.392 0.000 2.876 99 V HA 0.959 5.569 4.120 0.640 -0.106 0.312 99 V C -1.504 174.852 176.094 0.436 0.000 1.085 99 V CA -3.056 59.528 62.300 0.473 0.000 0.945 99 V CB 4.044 35.996 31.823 0.215 0.000 1.017 99 V HN 0.983 9.262 8.190 0.302 0.091 0.428 100 S N 3.005 118.870 115.700 0.276 0.000 2.638 100 S HA 0.348 4.762 4.470 -0.094 0.000 0.298 100 S C -0.555 174.009 174.600 -0.060 0.000 1.111 100 S CA -1.822 56.286 58.200 -0.154 0.000 1.027 100 S CB 2.491 65.211 63.200 -0.801 0.000 1.064 100 S HN 0.620 9.099 8.310 0.466 0.110 0.525 101 L N 2.450 123.626 121.223 -0.079 0.000 3.330 101 L HA -0.219 4.090 4.340 -0.052 0.000 0.507 101 L C -1.532 175.334 176.870 -0.006 0.000 1.310 101 L CA 0.707 55.521 54.840 -0.042 0.000 0.906 101 L CB -0.655 41.383 42.059 -0.035 0.000 1.811 101 L HN 0.520 8.685 8.230 -0.107 0.000 0.791 102 R N -2.517 117.984 120.500 0.002 0.000 3.266 102 R HA -0.364 3.989 4.340 0.021 0.000 0.245 102 R C -1.106 175.206 176.300 0.021 0.000 0.941 102 R CA 0.807 56.916 56.100 0.014 0.000 0.638 102 R CB -2.424 27.881 30.300 0.007 0.000 1.019 102 R HN 0.186 8.453 8.270 -0.005 0.000 0.462 103 N N -5.105 113.616 118.700 0.036 0.000 2.781 103 N HA -0.345 4.430 4.740 0.058 0.000 0.267 103 N C -1.468 174.066 175.510 0.040 0.000 1.172 103 N CA 0.122 53.196 53.050 0.041 0.000 0.659 103 N CB -0.760 37.743 38.487 0.026 0.000 0.941 103 N HN 0.133 8.540 8.380 0.045 0.000 0.563 104 G N -0.126 108.708 108.800 0.056 0.000 2.803 104 G HA2 0.303 4.286 3.960 0.039 0.000 0.212 104 G HA3 0.303 4.283 3.960 0.035 0.000 0.212 104 G C -1.022 173.924 174.900 0.077 0.000 1.407 104 G CA 0.823 45.952 45.100 0.049 0.000 0.624 104 G HN -0.005 8.332 8.290 0.079 0.000 1.024 105 T N 1.733 116.359 114.554 0.119 0.000 2.932 105 T HA 0.357 4.788 4.350 0.135 0.000 0.289 105 T C -1.094 173.809 174.700 0.338 0.000 1.039 105 T CA -1.538 60.673 62.100 0.186 0.000 1.024 105 T CB 2.310 71.287 68.868 0.181 0.000 1.090 105 T HN 0.132 8.437 8.240 0.108 0.000 0.496 106 K N 1.207 121.761 120.400 0.257 0.000 2.221 106 K HA 0.385 4.965 4.320 0.186 -0.149 0.243 106 K C 0.198 176.665 176.600 -0.221 0.000 0.968 106 K CA -2.484 53.867 56.287 0.106 0.000 0.846 106 K CB 2.110 34.627 32.500 0.028 0.000 1.141 106 K HN 0.252 8.609 8.250 0.178 0.000 0.434 107 L N 2.347 122.997 121.223 -0.956 0.000 1.925 107 L HA -0.284 3.033 4.340 -1.704 0.000 0.215 107 L C 1.195 177.826 176.870 -0.398 0.000 1.082 107 L CA 4.175 58.291 54.840 -1.207 0.000 0.764 107 L CB -1.158 40.221 42.059 -1.134 0.000 0.887 107 L HN -0.114 7.636 8.230 -0.799 0.000 0.432 108 T N -1.697 112.709 114.554 -0.246 0.000 2.848 108 T HA -0.433 3.846 4.350 -0.118 0.000 0.269 108 T C 1.724 176.377 174.700 -0.078 0.000 1.081 108 T CA 3.584 65.619 62.100 -0.109 0.000 1.125 108 T CB -0.453 68.406 68.868 -0.014 0.000 0.848 108 T HN 0.270 8.358 8.240 -0.253 0.000 0.503 109 D N 0.455 120.814 120.400 -0.068 0.000 2.120 109 D HA -0.191 4.441 4.640 -0.014 0.000 0.202 109 D C 1.649 177.950 176.300 0.003 0.000 0.972 109 D CA 4.054 58.044 54.000 -0.015 0.000 0.837 109 D CB 0.140 40.950 40.800 0.017 0.000 0.989 109 D HN -0.190 7.950 8.370 -0.109 0.164 0.469 110 I N 0.610 121.198 120.570 0.031 0.000 2.500 110 I HA -0.204 4.012 4.170 0.076 0.000 0.252 110 I C 2.334 178.471 176.117 0.034 0.000 1.142 110 I CA 2.071 63.421 61.300 0.083 0.000 1.451 110 I CB -0.368 37.763 38.000 0.218 0.000 1.093 110 I HN -0.038 8.095 8.210 0.012 0.084 0.430 111 L N -0.297 120.897 121.223 -0.048 0.000 2.131 111 L HA -0.124 4.100 4.340 -0.193 0.000 0.206 111 L C 2.149 178.903 176.870 -0.194 0.000 1.087 111 L CA 3.501 58.229 54.840 -0.186 0.000 0.767 111 L CB -1.226 40.677 42.059 -0.259 0.000 0.917 111 L HN 0.602 8.791 8.230 -0.067 0.000 0.441 112 T N 1.496 115.981 114.554 -0.115 0.000 2.812 112 T HA -0.330 3.953 4.350 -0.110 0.000 0.264 112 T C 2.044 176.706 174.700 -0.062 0.000 1.042 112 T CA 5.331 67.378 62.100 -0.088 0.000 1.140 112 T CB -0.063 68.771 68.868 -0.056 0.000 0.870 112 T HN -0.296 7.784 8.240 -0.092 0.104 0.445 113 E N 0.229 120.408 120.200 -0.034 0.000 2.107 113 E HA -0.149 4.187 4.350 -0.023 0.000 0.191 113 E C 2.232 178.826 176.600 -0.009 0.000 0.982 113 E CA 2.368 58.758 56.400 -0.016 0.000 0.809 113 E CB -0.740 28.962 29.700 0.004 0.000 0.756 113 E HN -0.375 7.968 8.360 -0.028 0.000 0.459 114 E N 0.293 120.500 120.200 0.012 0.000 2.028 114 E HA -0.188 4.194 4.350 0.053 0.000 0.191 114 E C 2.530 179.156 176.600 0.045 0.000 0.988 114 E CA 2.687 59.124 56.400 0.063 0.000 0.799 114 E CB -0.327 29.471 29.700 0.162 0.000 0.755 114 E HN -0.308 7.948 8.360 0.006 0.107 0.447 115 V N -1.216 118.695 119.914 -0.005 0.000 2.515 115 V HA -0.462 3.661 4.120 0.006 0.000 0.250 115 V C 1.986 177.980 176.094 -0.168 0.000 1.058 115 V CA 4.044 66.303 62.300 -0.068 0.000 1.064 115 V CB -0.197 31.554 31.823 -0.120 0.000 0.675 115 V HN -0.288 7.867 8.190 -0.058 0.000 0.461 116 E N 0.812 120.946 120.200 -0.111 0.000 2.047 116 E HA -0.287 3.987 4.350 -0.126 0.000 0.191 116 E C 2.097 178.635 176.600 -0.103 0.000 0.987 116 E CA 3.381 59.718 56.400 -0.105 0.000 0.799 116 E CB -0.297 29.363 29.700 -0.065 0.000 0.752 116 E HN -0.377 7.913 8.360 -0.082 0.020 0.449 117 K N -2.023 118.334 120.400 -0.071 0.000 2.432 117 K HA -0.131 4.155 4.320 -0.056 0.000 0.196 117 K C 1.728 178.285 176.600 -0.073 0.000 1.038 117 K CA 2.056 58.309 56.287 -0.057 0.000 0.986 117 K CB -0.102 32.382 32.500 -0.027 0.000 0.782 117 K HN -0.265 7.953 8.250 -0.054 0.000 0.485 118 A N -1.727 121.028 122.820 -0.109 0.000 1.984 118 A HA -0.064 4.215 4.320 -0.068 0.000 0.214 118 A C 0.895 178.319 177.584 -0.268 0.000 1.173 118 A CA 2.301 54.258 52.037 -0.134 0.000 0.673 118 A CB 0.424 19.374 19.000 -0.084 0.000 0.830 118 A HN -0.422 7.490 8.150 -0.115 0.169 0.453 119 I N -3.706 116.626 120.570 -0.397 0.000 2.867 119 I HA -0.069 3.822 4.170 -0.465 0.000 0.265 119 I C 1.399 177.397 176.117 -0.199 0.000 1.162 119 I CA 1.979 63.013 61.300 -0.443 0.000 1.471 119 I CB 0.900 38.536 38.000 -0.606 0.000 1.123 119 I HN -0.392 7.611 8.210 -0.345 0.000 0.440 120 S N 0.318 115.928 115.700 -0.150 0.000 2.478 120 S HA -0.129 4.295 4.470 -0.076 0.000 0.222 120 S C 1.224 175.788 174.600 -0.061 0.000 1.008 120 S CA 2.024 60.172 58.200 -0.087 0.000 0.928 120 S CB -0.122 63.036 63.200 -0.071 0.000 0.781 120 S HN -0.019 8.091 8.310 -0.166 0.101 0.518 121 K N 0.031 120.392 120.400 -0.064 0.000 2.304 121 K HA -0.244 4.057 4.320 -0.032 0.000 0.204 121 K C 0.569 177.153 176.600 -0.027 0.000 1.044 121 K CA 2.294 58.558 56.287 -0.039 0.000 0.932 121 K CB 0.183 32.662 32.500 -0.035 0.000 0.735 121 K HN -0.295 7.788 8.250 -0.087 0.115 0.468 122 S N -3.644 112.038 115.700 -0.030 0.000 2.620 122 S HA 0.014 4.478 4.470 -0.010 0.000 0.234 122 S C 0.195 174.786 174.600 -0.015 0.000 1.064 122 S CA 0.621 58.812 58.200 -0.015 0.000 0.920 122 S CB 0.942 64.140 63.200 -0.004 0.000 0.826 122 S HN -0.481 7.741 8.310 -0.046 0.061 0.557 123 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 123 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 123 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 123 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 123 Q HN 0.000 8.251 8.270 -0.032 0.000 0.481