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 2jqq_1_A DATA FIRST_RESID 109 DATA SEQUENCE KTQSDLQKFM TQLDHLIKDD ISNTQEIIKD VLEYLKKLDE IYGSLRNHSQ DATA SEQUENCE LTEALSLGKR LSKSLHEMCG IEPLEEEICS GLIEQLYKLI TASRRILESC DATA SEQUENCE ADSNSPYIHH LRNDYQDLLQ EFQISLKILT EKCLENPSSL QNLSLTLVSI DATA SEQUENCE IKTA 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 109 K HA 0.000 4.324 4.320 0.006 0.000 0.191 109 K C 0.000 176.606 176.600 0.010 0.000 0.988 109 K CA 0.000 56.296 56.287 0.014 0.000 0.838 109 K CB 0.000 32.511 32.500 0.018 0.000 1.064 110 T N 0.736 115.309 114.554 0.032 0.000 2.812 110 T HA -0.245 4.102 4.350 -0.006 0.000 0.264 110 T C 1.875 176.510 174.700 -0.109 0.000 1.042 110 T CA 2.255 64.358 62.100 0.005 0.000 1.140 110 T CB -0.180 68.799 68.868 0.185 0.000 0.870 110 T HN -0.068 8.208 8.240 0.059 0.000 0.445 111 Q N 1.244 121.004 119.800 -0.066 0.000 2.096 111 Q HA -0.222 4.138 4.340 -0.175 -0.125 0.204 111 Q C 2.893 178.849 176.000 -0.074 0.000 0.982 111 Q CA 3.551 59.298 55.803 -0.094 0.000 0.850 111 Q CB -0.335 28.383 28.738 -0.034 0.000 0.901 111 Q HN 0.334 8.604 8.270 0.000 0.000 0.422 112 S N -1.212 114.464 115.700 -0.041 0.000 2.382 112 S HA -0.249 4.205 4.470 -0.026 0.000 0.228 112 S C 1.757 176.342 174.600 -0.025 0.000 1.027 112 S CA 3.744 61.929 58.200 -0.027 0.000 0.991 112 S CB -0.614 62.578 63.200 -0.013 0.000 0.823 112 S HN -0.021 8.272 8.310 -0.028 0.000 0.469 113 D N 2.499 122.879 120.400 -0.035 0.000 2.144 113 D HA -0.209 4.424 4.640 -0.012 0.000 0.199 113 D C 2.229 178.531 176.300 0.003 0.000 0.984 113 D CA 3.013 56.998 54.000 -0.026 0.000 0.834 113 D CB -0.116 40.658 40.800 -0.044 0.000 0.955 113 D HN -0.692 7.552 8.370 -0.043 0.101 0.465 114 L N -0.926 120.270 121.223 -0.046 0.000 2.017 114 L HA -0.432 3.956 4.340 0.079 0.000 0.208 114 L C 2.266 179.151 176.870 0.024 0.000 1.073 114 L CA 3.207 58.036 54.840 -0.018 0.000 0.745 114 L CB -0.034 41.925 42.059 -0.166 0.000 0.894 114 L HN -0.427 7.645 8.230 -0.102 0.097 0.432 115 Q N -1.260 118.530 119.800 -0.017 0.000 2.050 115 Q HA -0.364 3.957 4.340 -0.032 0.000 0.202 115 Q C 2.556 178.557 176.000 0.003 0.000 0.980 115 Q CA 3.220 59.012 55.803 -0.019 0.000 0.840 115 Q CB -0.026 28.695 28.738 -0.029 0.000 0.898 115 Q HN -0.525 7.721 8.270 -0.039 0.000 0.424 116 K N -1.063 119.351 120.400 0.023 0.000 2.152 116 K HA -0.287 4.032 4.320 -0.003 0.000 0.206 116 K C 2.529 179.191 176.600 0.105 0.000 1.048 116 K CA 3.041 59.347 56.287 0.033 0.000 0.933 116 K CB -0.089 32.428 32.500 0.028 0.000 0.721 116 K HN -0.342 7.917 8.250 0.016 0.000 0.447 117 F N -0.607 119.311 119.950 -0.054 0.000 2.325 117 F HA -0.077 4.554 4.527 -0.036 -0.125 0.299 117 F C 1.225 176.998 175.800 -0.045 0.000 1.090 117 F CA 0.966 58.943 58.000 -0.038 0.000 1.392 117 F CB -0.354 38.637 39.000 -0.015 0.000 1.053 117 F HN -0.469 7.836 8.300 0.216 0.125 0.521 118 M N -1.017 118.544 119.600 -0.066 0.000 2.059 118 M HA -0.519 3.793 4.480 -0.280 0.000 0.259 118 M C 1.921 178.111 176.300 -0.183 0.000 1.072 118 M CA 4.526 59.722 55.300 -0.175 0.000 1.117 118 M CB -0.613 31.923 32.600 -0.106 0.000 1.320 118 M HN -0.613 7.551 8.290 0.020 0.138 0.408 119 T N -0.429 114.016 114.554 -0.182 0.000 2.849 119 T HA -0.340 3.805 4.350 -0.341 0.000 0.270 119 T C 2.232 176.676 174.700 -0.425 0.000 1.066 119 T CA 4.492 66.374 62.100 -0.363 0.000 1.130 119 T CB -0.637 67.992 68.868 -0.398 0.000 0.864 119 T HN -0.557 7.606 8.240 -0.129 0.000 0.481 120 Q N 0.855 120.557 119.800 -0.162 0.000 2.119 120 Q HA -0.254 4.079 4.340 -0.012 0.000 0.201 120 Q C 1.971 177.970 176.000 -0.002 0.000 0.972 120 Q CA 3.706 59.506 55.803 -0.005 0.000 0.847 120 Q CB -0.333 28.540 28.738 0.226 0.000 0.903 120 Q HN -0.524 7.546 8.270 -0.090 0.146 0.433 121 L N -0.357 120.794 121.223 -0.119 0.000 1.973 121 L HA -0.407 3.890 4.340 -0.072 0.000 0.208 121 L C 2.064 178.919 176.870 -0.025 0.000 1.073 121 L CA 3.328 58.098 54.840 -0.116 0.000 0.746 121 L CB -0.752 41.164 42.059 -0.237 0.000 0.891 121 L HN -0.193 7.791 8.230 -0.200 0.126 0.433 122 D N -2.205 118.181 120.400 -0.023 0.000 2.221 122 D HA -0.266 4.397 4.640 0.037 0.000 0.204 122 D C 2.643 179.062 176.300 0.198 0.000 0.982 122 D CA 3.865 57.905 54.000 0.067 0.000 0.857 122 D CB 0.145 40.990 40.800 0.075 0.000 0.934 122 D HN -0.517 7.802 8.370 -0.085 0.000 0.475 123 H N -0.741 118.326 119.070 -0.006 0.000 2.370 123 H HA -0.111 4.447 4.556 0.002 0.000 0.304 123 H C 1.999 177.333 175.328 0.010 0.000 1.055 123 H CA 1.869 57.920 56.048 0.006 0.000 1.373 123 H CB 1.093 30.863 29.762 0.015 0.000 1.423 123 H HN -0.609 7.634 8.280 0.141 0.122 0.533 124 L N -0.651 120.665 121.223 0.155 0.000 2.012 124 L HA -0.397 3.999 4.340 0.093 0.000 0.210 124 L C 2.315 179.221 176.870 0.060 0.000 1.073 124 L CA 3.347 58.244 54.840 0.095 0.000 0.748 124 L CB -0.081 42.032 42.059 0.091 0.000 0.891 124 L HN 0.403 8.595 8.230 0.151 0.128 0.431 125 I N -2.559 118.040 120.570 0.049 0.000 2.233 125 I HA -0.412 3.772 4.170 0.024 0.000 0.243 125 I C 2.317 178.448 176.117 0.024 0.000 1.093 125 I CA 3.038 64.355 61.300 0.028 0.000 1.380 125 I CB -0.285 37.724 38.000 0.014 0.000 1.067 125 I HN 0.265 8.506 8.210 0.052 0.000 0.413 126 K N -0.727 119.692 120.400 0.031 0.000 2.228 126 K HA -0.339 3.986 4.320 0.009 0.000 0.205 126 K C 1.007 177.609 176.600 0.003 0.000 1.045 126 K CA 3.012 59.307 56.287 0.014 0.000 0.931 126 K CB -0.500 32.005 32.500 0.008 0.000 0.727 126 K HN -0.673 7.607 8.250 0.050 0.000 0.458 127 D N -4.899 115.507 120.400 0.010 0.000 2.355 127 D HA 0.056 4.694 4.640 -0.005 0.000 0.206 127 D C 0.075 176.380 176.300 0.008 0.000 1.010 127 D CA 1.895 55.897 54.000 0.004 0.000 0.875 127 D CB 0.892 41.697 40.800 0.008 0.000 0.966 127 D HN -0.510 7.837 8.370 0.024 0.038 0.512 128 D N -0.874 119.534 120.400 0.013 0.000 2.648 128 D HA 0.006 4.652 4.640 0.010 0.000 0.261 128 D C 0.164 176.468 176.300 0.007 0.000 1.261 128 D CA 1.320 55.327 54.000 0.012 0.000 1.011 128 D CB 2.284 43.094 40.800 0.017 0.000 1.092 128 D HN -0.169 8.069 8.370 0.018 0.143 0.417 129 I N -4.830 115.745 120.570 0.008 0.000 3.709 129 I HA 0.258 4.429 4.170 0.003 0.000 0.274 129 I C -1.533 174.586 176.117 0.003 0.000 1.240 129 I CA -2.685 58.617 61.300 0.004 0.000 1.076 129 I CB 2.097 40.099 38.000 0.003 0.000 1.389 129 I HN -0.862 7.355 8.210 0.011 0.000 0.529 130 S N -1.051 114.650 115.700 0.001 0.000 3.364 130 S HA 0.036 4.507 4.470 0.001 0.000 0.257 130 S C 1.723 176.322 174.600 -0.002 0.000 1.098 130 S CA 1.766 59.966 58.200 -0.000 0.000 0.888 130 S CB 1.325 64.524 63.200 -0.001 0.000 0.925 130 S HN 0.382 8.692 8.310 -0.000 0.000 0.442 131 N N 2.357 121.055 118.700 -0.003 0.000 2.192 131 N HA -0.303 4.435 4.740 -0.004 0.000 0.188 131 N C 1.051 176.557 175.510 -0.006 0.000 1.013 131 N CA 3.042 56.089 53.050 -0.004 0.000 0.863 131 N CB -0.134 38.350 38.487 -0.005 0.000 0.990 131 N HN 0.506 8.884 8.380 -0.002 0.000 0.430 132 T N -0.187 114.363 114.554 -0.006 0.000 3.118 132 T HA -0.187 4.157 4.350 -0.010 0.000 0.260 132 T C 1.038 175.731 174.700 -0.012 0.000 1.139 132 T CA 0.897 62.991 62.100 -0.009 0.000 1.085 132 T CB -0.758 68.106 68.868 -0.007 0.000 0.934 132 T HN -0.048 8.163 8.240 -0.004 0.027 0.518 133 Q N -0.611 119.184 119.800 -0.008 0.000 2.268 133 Q HA -0.347 3.987 4.340 -0.011 0.000 0.210 133 Q C 2.116 178.108 176.000 -0.013 0.000 0.988 133 Q CA 3.443 59.240 55.803 -0.009 0.000 0.883 133 Q CB -0.378 28.357 28.738 -0.004 0.000 0.911 133 Q HN 0.302 8.353 8.270 -0.006 0.216 0.430 134 E N -1.964 118.229 120.200 -0.012 0.000 2.112 134 E HA -0.202 4.141 4.350 -0.011 0.000 0.190 134 E C 2.062 178.651 176.600 -0.017 0.000 0.979 134 E CA 2.540 58.932 56.400 -0.012 0.000 0.814 134 E CB -0.491 29.203 29.700 -0.010 0.000 0.762 134 E HN -0.674 7.641 8.360 -0.010 0.039 0.460 135 I N 0.392 120.950 120.570 -0.020 0.000 2.133 135 I HA -0.314 3.842 4.170 -0.024 0.000 0.238 135 I C 2.148 178.241 176.117 -0.040 0.000 1.074 135 I CA 1.955 63.239 61.300 -0.026 0.000 1.342 135 I CB -0.793 37.193 38.000 -0.024 0.000 1.053 135 I HN -0.431 7.664 8.210 -0.017 0.104 0.404 136 I N -4.473 116.070 120.570 -0.046 0.000 2.423 136 I HA -0.455 3.659 4.170 -0.093 0.000 0.254 136 I C 1.533 177.607 176.117 -0.072 0.000 1.151 136 I CA 3.181 64.437 61.300 -0.074 0.000 1.421 136 I CB -1.240 36.716 38.000 -0.073 0.000 1.079 136 I HN -0.102 8.086 8.210 -0.036 0.000 0.431 137 K N 0.101 120.474 120.400 -0.045 0.000 2.063 137 K HA -0.386 3.910 4.320 -0.039 0.000 0.208 137 K C 2.139 178.725 176.600 -0.023 0.000 1.048 137 K CA 3.962 60.229 56.287 -0.033 0.000 0.928 137 K CB -0.853 31.635 32.500 -0.019 0.000 0.713 137 K HN -0.562 7.547 8.250 -0.036 0.120 0.442 138 D N -1.369 119.020 120.400 -0.019 0.000 2.183 138 D HA -0.135 4.513 4.640 0.014 0.000 0.203 138 D C 2.517 178.825 176.300 0.014 0.000 0.969 138 D CA 2.813 56.812 54.000 -0.000 0.000 0.842 138 D CB 0.041 40.836 40.800 -0.007 0.000 0.957 138 D HN -0.556 7.703 8.370 -0.025 0.096 0.484 139 V N 0.474 120.368 119.914 -0.033 0.000 2.223 139 V HA -0.520 3.557 4.120 -0.072 0.000 0.244 139 V C 1.838 177.968 176.094 0.060 0.000 1.045 139 V CA 4.433 66.708 62.300 -0.041 0.000 1.000 139 V CB 0.073 31.810 31.823 -0.143 0.000 0.635 139 V HN -0.738 7.294 8.190 -0.054 0.125 0.445 140 L N -3.376 117.809 121.223 -0.062 0.000 2.021 140 L HA -0.462 3.807 4.340 -0.117 0.000 0.215 140 L C 2.090 178.959 176.870 -0.001 0.000 1.074 140 L CA 3.708 58.504 54.840 -0.074 0.000 0.760 140 L CB -1.421 40.572 42.059 -0.109 0.000 0.889 140 L HN 0.015 8.180 8.230 -0.109 0.000 0.433 141 E N -2.408 117.802 120.200 0.018 0.000 2.171 141 E HA -0.464 3.886 4.350 0.001 0.000 0.197 141 E C 2.147 178.784 176.600 0.062 0.000 0.997 141 E CA 3.146 59.563 56.400 0.028 0.000 0.810 141 E CB 0.029 29.747 29.700 0.031 0.000 0.738 141 E HN -0.330 8.032 8.360 0.005 0.001 0.467 142 Y N -0.394 119.887 120.300 -0.032 0.000 2.220 142 Y HA -0.256 4.293 4.550 -0.000 0.000 0.291 142 Y C 0.972 176.866 175.900 -0.010 0.000 1.129 142 Y CA 2.540 60.634 58.100 -0.010 0.000 1.161 142 Y CB -0.190 38.270 38.460 0.000 0.000 0.997 142 Y HN -0.357 7.920 8.280 0.236 0.145 0.522 143 L N -0.103 121.025 121.223 -0.159 0.000 2.079 143 L HA -0.561 3.417 4.340 -0.604 0.000 0.210 143 L C 2.356 179.070 176.870 -0.260 0.000 1.081 143 L CA 3.429 58.093 54.840 -0.293 0.000 0.752 143 L CB -0.529 41.511 42.059 -0.032 0.000 0.896 143 L HN 0.246 8.510 8.230 0.205 0.089 0.433 144 K N -1.839 118.470 120.400 -0.152 0.000 2.097 144 K HA -0.258 3.998 4.320 -0.107 0.000 0.205 144 K C 2.012 178.539 176.600 -0.122 0.000 1.050 144 K CA 2.223 58.443 56.287 -0.112 0.000 0.938 144 K CB -0.619 31.843 32.500 -0.063 0.000 0.718 144 K HN -0.294 7.881 8.250 -0.102 0.014 0.442 145 K N -0.849 119.468 120.400 -0.138 0.000 2.001 145 K HA -0.265 4.384 4.320 -0.064 -0.368 0.208 145 K C 2.712 179.228 176.600 -0.141 0.000 1.048 145 K CA 2.829 59.051 56.287 -0.108 0.000 0.932 145 K CB -0.188 32.270 32.500 -0.069 0.000 0.715 145 K HN -0.747 7.323 8.250 -0.143 0.094 0.437 146 L N -1.335 119.713 121.223 -0.293 0.000 2.353 146 L HA -0.336 3.957 4.340 -0.078 0.000 0.220 146 L C 1.029 177.817 176.870 -0.137 0.000 1.133 146 L CA 2.741 57.444 54.840 -0.229 0.000 0.798 146 L CB -0.212 41.550 42.059 -0.494 0.000 0.922 146 L HN 0.640 8.478 8.230 -0.470 0.110 0.445 147 D N -1.172 119.113 120.400 -0.192 0.000 2.097 147 D HA -0.332 4.161 4.640 -0.245 0.000 0.197 147 D C 1.629 177.906 176.300 -0.037 0.000 0.984 147 D CA 3.938 57.847 54.000 -0.152 0.000 0.826 147 D CB 0.115 40.836 40.800 -0.132 0.000 0.973 147 D HN -0.240 7.824 8.370 -0.218 0.175 0.460 148 E N -1.103 119.081 120.200 -0.026 0.000 2.150 148 E HA -0.228 4.124 4.350 0.003 0.000 0.193 148 E C 2.296 178.917 176.600 0.034 0.000 0.985 148 E CA 2.544 58.945 56.400 0.002 0.000 0.814 148 E CB -0.603 29.090 29.700 -0.010 0.000 0.752 148 E HN -0.604 7.725 8.360 -0.052 0.000 0.466 149 I N 0.368 120.972 120.570 0.057 0.000 2.113 149 I HA -0.438 3.747 4.170 0.027 0.000 0.238 149 I C 1.112 177.291 176.117 0.103 0.000 1.070 149 I CA 3.380 64.724 61.300 0.072 0.000 1.332 149 I CB -0.092 37.960 38.000 0.087 0.000 1.044 149 I HN -0.899 7.223 8.210 0.039 0.111 0.402 150 Y N -3.476 116.792 120.300 -0.054 0.000 2.139 150 Y HA -0.331 4.190 4.550 -0.047 0.000 0.282 150 Y C 2.831 178.706 175.900 -0.042 0.000 1.179 150 Y CA 2.689 60.761 58.100 -0.047 0.000 1.161 150 Y CB -0.164 38.270 38.460 -0.043 0.000 0.970 150 Y HN -0.519 8.051 8.280 0.484 0.000 0.511 151 G N -4.517 104.357 108.800 0.124 0.000 2.494 151 G HA2 -0.168 3.821 3.960 0.049 0.000 0.216 151 G HA3 -0.168 3.819 3.960 0.044 0.000 0.216 151 G C 0.548 175.458 174.900 0.016 0.000 1.140 151 G CA 0.923 46.055 45.100 0.053 0.000 0.801 151 G HN -0.661 7.705 8.290 0.140 0.008 0.536 152 S N 0.604 116.312 115.700 0.012 0.000 2.537 152 S HA 0.215 4.678 4.470 -0.011 0.000 0.246 152 S C -0.887 173.695 174.600 -0.031 0.000 1.036 152 S CA -0.813 57.382 58.200 -0.008 0.000 1.041 152 S CB -0.001 63.196 63.200 -0.004 0.000 0.799 152 S HN -0.237 7.886 8.310 0.031 0.206 0.456 153 L N 0.301 121.494 121.223 -0.049 0.000 2.488 153 L HA 0.098 4.382 4.340 -0.093 0.000 0.249 153 L C -0.016 176.792 176.870 -0.102 0.000 1.151 153 L CA 0.547 55.331 54.840 -0.094 0.000 0.806 153 L CB 0.893 42.867 42.059 -0.141 0.000 1.261 153 L HN -0.871 7.250 8.230 -0.037 0.087 0.484 154 R N -5.222 115.189 120.500 -0.149 0.000 3.989 154 R HA -0.347 3.846 4.340 -0.245 0.000 0.377 154 R C -0.333 175.892 176.300 -0.124 0.000 1.158 154 R CA 1.269 57.270 56.100 -0.165 0.000 1.035 154 R CB -2.354 27.880 30.300 -0.110 0.000 1.557 154 R HN 0.483 8.648 8.270 -0.175 0.000 0.551 155 N N -0.895 117.746 118.700 -0.098 0.000 2.280 155 N HA 0.018 4.755 4.740 -0.005 0.000 0.192 155 N C -0.458 175.062 175.510 0.017 0.000 1.109 155 N CA -0.372 52.659 53.050 -0.031 0.000 0.855 155 N CB 0.364 38.834 38.487 -0.028 0.000 0.974 155 N HN 0.141 8.386 8.380 -0.109 0.069 0.482 156 H N -2.881 116.133 119.070 -0.092 0.000 2.713 156 H HA -0.288 4.199 4.556 -0.115 0.000 0.311 156 H C -0.819 174.429 175.328 -0.133 0.000 1.175 156 H CA 1.076 57.049 56.048 -0.125 0.000 1.143 156 H CB -1.215 28.450 29.762 -0.162 0.000 1.434 156 H HN 0.270 8.335 8.280 -0.238 0.072 0.418 157 S N -4.959 110.724 115.700 -0.027 0.000 2.842 157 S HA -0.114 4.327 4.470 -0.048 0.000 0.240 157 S C 0.388 174.963 174.600 -0.041 0.000 0.987 157 S CA 1.176 59.353 58.200 -0.037 0.000 1.166 157 S CB 1.366 64.550 63.200 -0.026 0.000 0.942 157 S HN -0.154 8.116 8.310 -0.056 0.006 0.403 158 Q N 2.219 121.994 119.800 -0.041 0.000 2.187 158 Q HA -0.155 4.172 4.340 -0.023 0.000 0.199 158 Q C 1.986 177.963 176.000 -0.039 0.000 0.957 158 Q CA 2.652 58.435 55.803 -0.033 0.000 0.857 158 Q CB -0.044 28.677 28.738 -0.028 0.000 0.929 158 Q HN 0.429 8.672 8.270 -0.045 0.000 0.453 159 L N -4.648 116.537 121.223 -0.064 0.000 2.079 159 L HA -0.282 4.018 4.340 -0.067 0.000 0.210 159 L C 1.511 178.363 176.870 -0.030 0.000 1.081 159 L CA 3.788 58.588 54.840 -0.067 0.000 0.752 159 L CB -1.644 40.348 42.059 -0.112 0.000 0.896 159 L HN -0.067 8.114 8.230 -0.081 0.000 0.433 160 T N -3.635 110.896 114.554 -0.037 0.000 2.684 160 T HA -0.476 3.870 4.350 -0.007 0.000 0.267 160 T C 2.107 176.806 174.700 -0.001 0.000 1.036 160 T CA 3.744 65.826 62.100 -0.031 0.000 1.148 160 T CB -0.765 68.043 68.868 -0.100 0.000 0.863 160 T HN -0.407 7.786 8.240 -0.053 0.015 0.436 161 E N 0.993 121.192 120.200 -0.002 0.000 2.204 161 E HA -0.391 3.978 4.350 0.032 0.000 0.194 161 E C 1.389 178.016 176.600 0.046 0.000 0.989 161 E CA 2.686 59.100 56.400 0.023 0.000 0.824 161 E CB -0.062 29.648 29.700 0.017 0.000 0.756 161 E HN 0.509 8.859 8.360 -0.017 0.000 0.477 162 A N -2.730 120.111 122.820 0.036 0.000 1.969 162 A HA -0.248 4.119 4.320 0.077 0.000 0.218 162 A C 1.661 179.294 177.584 0.082 0.000 1.169 162 A CA 2.983 55.055 52.037 0.059 0.000 0.635 162 A CB -0.530 18.483 19.000 0.022 0.000 0.810 162 A HN -0.604 7.397 8.150 0.014 0.157 0.445 163 L N -3.086 118.174 121.223 0.063 0.000 2.131 163 L HA -0.338 4.025 4.340 0.039 0.000 0.206 163 L C 1.999 178.914 176.870 0.075 0.000 1.087 163 L CA 2.367 57.242 54.840 0.058 0.000 0.767 163 L CB -0.375 41.724 42.059 0.067 0.000 0.917 163 L HN -0.668 7.460 8.230 0.050 0.132 0.441 164 S N 0.616 116.365 115.700 0.082 0.000 2.359 164 S HA -0.408 4.111 4.470 0.083 0.000 0.224 164 S C 2.019 176.685 174.600 0.111 0.000 1.035 164 S CA 3.969 62.223 58.200 0.089 0.000 1.018 164 S CB -0.034 63.215 63.200 0.082 0.000 0.876 164 S HN -0.745 7.533 8.310 0.073 0.076 0.448 165 L N 0.170 121.484 121.223 0.151 0.000 2.012 165 L HA -0.384 4.086 4.340 0.217 0.000 0.210 165 L C 2.045 179.061 176.870 0.243 0.000 1.073 165 L CA 3.695 58.684 54.840 0.249 0.000 0.748 165 L CB -0.268 41.996 42.059 0.341 0.000 0.891 165 L HN -0.250 8.060 8.230 0.133 0.000 0.431 166 G N -2.827 106.113 108.800 0.233 0.000 2.469 166 G HA2 -0.468 3.623 3.960 0.219 0.000 0.220 166 G HA3 -0.468 3.592 3.960 0.168 0.000 0.220 166 G C 0.933 175.888 174.900 0.091 0.000 1.136 166 G CA 1.986 47.195 45.100 0.181 0.000 0.759 166 G HN -0.455 7.964 8.290 0.215 0.000 0.562 167 K N 2.497 122.943 120.400 0.077 0.000 1.980 167 K HA -0.227 4.121 4.320 0.047 0.000 0.208 167 K C 2.111 178.732 176.600 0.035 0.000 1.043 167 K CA 2.440 58.758 56.287 0.051 0.000 0.938 167 K CB 0.220 32.752 32.500 0.053 0.000 0.724 167 K HN -0.481 7.717 8.250 0.089 0.106 0.438 168 R N -1.473 119.054 120.500 0.046 0.000 2.120 168 R HA -0.265 4.092 4.340 0.029 0.000 0.234 168 R C 2.496 178.789 176.300 -0.011 0.000 1.123 168 R CA 2.882 59.001 56.100 0.031 0.000 0.975 168 R CB -0.607 29.724 30.300 0.052 0.000 0.866 168 R HN 0.072 8.381 8.270 0.066 0.000 0.446 169 L N -0.590 120.602 121.223 -0.052 0.000 2.131 169 L HA -0.063 4.147 4.340 -0.216 0.000 0.210 169 L C 1.303 178.068 176.870 -0.176 0.000 1.092 169 L CA 2.533 57.235 54.840 -0.229 0.000 0.759 169 L CB -0.814 40.881 42.059 -0.605 0.000 0.903 169 L HN 0.885 8.977 8.230 0.003 0.140 0.435 170 S N -1.337 114.308 115.700 -0.091 0.000 2.382 170 S HA -0.348 4.061 4.470 -0.102 0.000 0.228 170 S C 1.750 176.340 174.600 -0.017 0.000 1.027 170 S CA 3.896 62.057 58.200 -0.066 0.000 0.991 170 S CB -0.470 62.709 63.200 -0.035 0.000 0.823 170 S HN -0.527 7.616 8.310 -0.054 0.135 0.469 171 K N 0.037 120.440 120.400 0.006 0.000 2.032 171 K HA -0.331 4.042 4.320 0.090 0.000 0.209 171 K C 2.588 179.202 176.600 0.024 0.000 1.048 171 K CA 3.450 59.761 56.287 0.039 0.000 0.927 171 K CB -0.273 32.241 32.500 0.022 0.000 0.712 171 K HN -0.748 7.388 8.250 -0.004 0.111 0.441 172 S N -0.872 114.816 115.700 -0.018 0.000 2.382 172 S HA -0.301 4.159 4.470 -0.017 0.000 0.228 172 S C 2.006 176.591 174.600 -0.024 0.000 1.027 172 S CA 3.352 61.534 58.200 -0.030 0.000 0.991 172 S CB -0.208 62.956 63.200 -0.060 0.000 0.823 172 S HN -0.716 7.572 8.310 -0.036 0.000 0.469 173 L N 2.711 123.911 121.223 -0.038 0.000 1.994 173 L HA -0.314 4.002 4.340 -0.040 0.000 0.208 173 L C 0.748 177.638 176.870 0.034 0.000 1.071 173 L CA 2.730 57.550 54.840 -0.033 0.000 0.745 173 L CB -0.651 41.360 42.059 -0.080 0.000 0.892 173 L HN -0.633 7.456 8.230 -0.060 0.104 0.431 174 H N -0.844 118.190 119.070 -0.060 0.000 2.426 174 H HA -0.504 4.022 4.556 -0.050 0.000 0.298 174 H C 2.175 177.480 175.328 -0.037 0.000 1.107 174 H CA 3.009 59.029 56.048 -0.047 0.000 1.298 174 H CB 0.510 30.248 29.762 -0.041 0.000 1.377 174 H HN 0.530 8.759 8.280 0.101 0.112 0.519 175 E N -1.284 118.963 120.200 0.078 0.000 2.152 175 E HA -0.245 4.087 4.350 -0.030 0.000 0.192 175 E C 1.335 177.942 176.600 0.012 0.000 0.983 175 E CA 2.151 58.554 56.400 0.006 0.000 0.818 175 E CB -0.234 29.459 29.700 -0.012 0.000 0.758 175 E HN -0.412 7.863 8.360 0.075 0.129 0.467 176 M N 0.131 119.743 119.600 0.019 0.000 2.065 176 M HA -0.345 4.136 4.480 0.000 0.000 0.259 176 M C 1.884 178.194 176.300 0.017 0.000 1.069 176 M CA 3.952 59.258 55.300 0.009 0.000 1.110 176 M CB 0.388 32.989 32.600 0.002 0.000 1.328 176 M HN -0.229 7.929 8.290 0.024 0.147 0.405 177 C N -3.313 116.008 119.300 0.036 0.000 2.533 177 C HA 0.026 4.498 4.460 0.020 0.000 0.272 177 C C 1.263 176.279 174.990 0.044 0.000 1.371 177 C CA 1.042 60.083 59.018 0.038 0.000 1.758 177 C CB -0.062 27.702 27.740 0.040 0.000 1.972 177 C HN -0.623 7.638 8.230 0.053 0.000 0.522 178 G N -2.028 106.802 108.800 0.050 0.000 3.210 178 G HA2 -0.073 3.893 3.960 0.011 0.000 0.220 178 G HA3 -0.073 3.920 3.960 -0.044 -0.060 0.220 178 G C -1.209 173.680 174.900 -0.019 0.000 1.200 178 G CA 0.274 45.374 45.100 0.001 0.000 0.834 178 G HN -0.287 7.832 8.290 0.067 0.211 0.524 179 I N -1.868 118.698 120.570 -0.007 0.000 2.661 179 I HA -0.085 4.078 4.170 -0.012 0.000 0.290 179 I C -2.063 174.051 176.117 -0.006 0.000 1.734 179 I CA -0.304 60.990 61.300 -0.011 0.000 1.018 179 I CB 2.209 40.198 38.000 -0.019 0.000 1.532 179 I HN -0.816 7.291 8.210 0.004 0.105 0.488 180 E N 3.155 123.352 120.200 -0.005 0.000 9.212 180 E HA -0.227 4.121 4.350 -0.004 0.000 0.454 180 E C -2.500 174.100 176.600 -0.000 0.000 1.405 180 E CA 0.417 56.815 56.400 -0.003 0.000 2.440 180 E CB -0.304 29.393 29.700 -0.004 0.000 1.035 180 E HN 0.093 8.449 8.360 -0.007 0.000 0.400 181 P HA -0.128 4.293 4.420 0.002 0.000 0.267 181 P C -1.246 176.057 177.300 0.004 0.000 1.195 181 P CA 0.560 63.661 63.100 0.002 0.000 0.773 181 P CB 0.243 31.945 31.700 0.003 0.000 0.837 182 L N -3.854 117.372 121.223 0.005 0.000 2.334 182 L HA 0.358 4.703 4.340 0.007 0.000 0.273 182 L C -0.153 176.723 176.870 0.010 0.000 1.013 182 L CA -1.148 53.696 54.840 0.007 0.000 0.816 182 L CB 2.120 44.182 42.059 0.005 0.000 1.278 182 L HN -0.340 7.892 8.230 0.005 0.000 0.431 183 E N 0.729 120.938 120.200 0.015 0.000 2.145 183 E HA 0.303 4.666 4.350 0.022 0.000 0.270 183 E C -0.526 176.091 176.600 0.028 0.000 0.906 183 E CA -0.964 55.451 56.400 0.025 0.000 0.761 183 E CB 1.415 31.137 29.700 0.036 0.000 1.116 183 E HN 0.441 8.809 8.360 0.014 0.000 0.408 184 E N 5.779 125.992 120.200 0.022 0.000 2.106 184 E HA -0.424 3.929 4.350 0.005 0.000 0.192 184 E C 1.516 178.132 176.600 0.026 0.000 0.984 184 E CA 3.537 59.945 56.400 0.014 0.000 0.806 184 E CB 0.028 29.731 29.700 0.004 0.000 0.750 184 E HN 0.756 9.128 8.360 0.020 0.000 0.458 185 E N -2.356 117.872 120.200 0.048 0.000 2.017 185 E HA -0.297 4.070 4.350 0.028 0.000 0.193 185 E C 2.124 178.811 176.600 0.143 0.000 0.997 185 E CA 3.912 60.354 56.400 0.070 0.000 0.804 185 E CB -0.490 29.267 29.700 0.094 0.000 0.757 185 E HN 0.130 8.517 8.360 0.046 0.000 0.448 186 I N -0.991 119.701 120.570 0.204 0.000 2.226 186 I HA -0.393 4.191 4.170 0.690 0.000 0.245 186 I C 1.719 177.984 176.117 0.247 0.000 1.100 186 I CA 3.880 65.376 61.300 0.328 0.000 1.374 186 I CB -0.259 37.825 38.000 0.139 0.000 1.057 186 I HN -0.201 8.094 8.210 0.141 0.000 0.413 187 C N -1.862 117.498 119.300 0.100 0.000 2.419 187 C HA -0.408 4.069 4.460 0.028 0.000 0.281 187 C C 2.398 177.392 174.990 0.007 0.000 1.336 187 C CA 4.889 63.927 59.018 0.033 0.000 1.770 187 C CB -0.722 27.015 27.740 -0.005 0.000 1.929 187 C HN 0.034 8.312 8.230 0.079 0.000 0.509 188 S N 1.256 116.958 115.700 0.003 0.000 2.348 188 S HA -0.155 4.281 4.470 -0.058 0.000 0.219 188 S C 2.020 176.554 174.600 -0.110 0.000 1.033 188 S CA 3.370 61.537 58.200 -0.054 0.000 0.974 188 S CB -0.567 62.595 63.200 -0.063 0.000 0.868 188 S HN 0.029 8.208 8.310 0.031 0.151 0.459 189 G N 2.479 111.139 108.800 -0.234 0.000 2.440 189 G HA2 -0.280 3.312 3.960 -0.614 0.000 0.218 189 G HA3 -0.280 2.567 3.960 -1.856 0.000 0.218 189 G C 1.127 175.932 174.900 -0.159 0.000 1.154 189 G CA 2.231 46.915 45.100 -0.694 0.000 0.767 189 G HN 0.391 8.597 8.290 -0.139 0.000 0.552 190 L N 1.567 122.921 121.223 0.219 0.000 2.046 190 L HA -0.270 4.309 4.340 0.400 0.000 0.208 190 L C 2.125 179.067 176.870 0.121 0.000 1.077 190 L CA 3.359 58.348 54.840 0.248 0.000 0.747 190 L CB -0.151 41.989 42.059 0.136 0.000 0.896 190 L HN 0.119 8.503 8.230 0.270 0.008 0.432 191 I N -1.399 119.187 120.570 0.027 0.000 2.315 191 I HA -0.563 3.555 4.170 -0.087 0.000 0.248 191 I C 2.136 178.357 176.117 0.173 0.000 1.117 191 I CA 3.827 65.121 61.300 -0.011 0.000 1.404 191 I CB -0.243 37.681 38.000 -0.126 0.000 1.071 191 I HN -0.797 7.416 8.210 0.004 0.000 0.419 192 E N -0.052 120.212 120.200 0.106 0.000 2.046 192 E HA -0.391 4.094 4.350 0.225 0.000 0.190 192 E C 2.643 179.376 176.600 0.222 0.000 0.982 192 E CA 3.468 59.958 56.400 0.150 0.000 0.800 192 E CB -0.074 29.631 29.700 0.007 0.000 0.756 192 E HN -0.133 8.134 8.360 0.020 0.105 0.449 193 Q N -1.126 118.779 119.800 0.175 0.000 2.135 193 Q HA -0.295 4.140 4.340 0.158 0.000 0.204 193 Q C 2.726 178.928 176.000 0.336 0.000 0.981 193 Q CA 2.777 58.715 55.803 0.226 0.000 0.856 193 Q CB -0.129 28.783 28.738 0.290 0.000 0.902 193 Q HN 0.476 8.695 8.270 0.110 0.116 0.425 194 L N -1.201 120.253 121.223 0.384 0.000 2.056 194 L HA -0.269 4.310 4.340 0.399 0.000 0.207 194 L C 2.313 179.414 176.870 0.384 0.000 1.078 194 L CA 3.625 58.725 54.840 0.433 0.000 0.749 194 L CB 0.082 42.446 42.059 0.508 0.000 0.901 194 L HN -0.048 8.380 8.230 0.346 0.010 0.433 195 Y N -0.912 119.580 120.300 0.320 0.000 2.403 195 Y HA -0.469 3.981 4.550 -0.166 0.000 0.291 195 Y C 1.738 177.673 175.900 0.057 0.000 1.143 195 Y CA 3.009 61.169 58.100 0.100 0.000 1.257 195 Y CB -0.369 38.201 38.460 0.184 0.000 0.984 195 Y HN -0.384 8.186 8.280 0.616 0.079 0.550 196 K N -1.368 119.102 120.400 0.118 0.000 2.167 196 K HA -0.169 4.095 4.320 -0.093 0.000 0.203 196 K C 1.807 178.403 176.600 -0.006 0.000 1.052 196 K CA 2.706 59.040 56.287 0.078 0.000 0.956 196 K CB -0.010 32.684 32.500 0.323 0.000 0.735 196 K HN -0.440 7.814 8.250 0.273 0.160 0.451 197 L N -0.023 121.262 121.223 0.102 0.000 2.209 197 L HA -0.083 4.060 4.340 -0.328 0.000 0.207 197 L C 1.028 177.827 176.870 -0.118 0.000 1.094 197 L CA 2.069 56.878 54.840 -0.051 0.000 0.790 197 L CB -0.694 41.465 42.059 0.166 0.000 0.932 197 L HN -0.835 7.428 8.230 0.227 0.103 0.447 198 I N -1.162 119.324 120.570 -0.140 0.000 2.439 198 I HA -0.430 3.630 4.170 -0.184 0.000 0.251 198 I C 1.219 177.207 176.117 -0.214 0.000 1.139 198 I CA 3.856 65.022 61.300 -0.224 0.000 1.438 198 I CB 0.064 37.826 38.000 -0.397 0.000 1.085 198 I HN 0.588 8.742 8.210 -0.093 0.000 0.427 199 T N -0.656 113.703 114.554 -0.325 0.000 2.896 199 T HA -0.232 3.960 4.350 -0.264 0.000 0.263 199 T C 1.484 176.063 174.700 -0.202 0.000 1.050 199 T CA 3.458 65.370 62.100 -0.313 0.000 1.140 199 T CB -0.162 68.424 68.868 -0.470 0.000 0.877 199 T HN -0.597 7.401 8.240 -0.368 0.022 0.457 200 A N 2.005 124.691 122.820 -0.222 0.000 1.854 200 A HA -0.165 4.040 4.320 -0.192 0.000 0.214 200 A C 2.229 179.719 177.584 -0.158 0.000 1.192 200 A CA 2.797 54.702 52.037 -0.219 0.000 0.611 200 A CB -0.811 17.980 19.000 -0.347 0.000 0.832 200 A HN -0.535 7.462 8.150 -0.254 0.000 0.442 201 S N -1.530 114.101 115.700 -0.115 0.000 2.370 201 S HA -0.331 4.093 4.470 -0.077 0.000 0.226 201 S C 1.850 176.463 174.600 0.022 0.000 1.033 201 S CA 3.889 62.077 58.200 -0.021 0.000 1.011 201 S CB -0.306 62.941 63.200 0.078 0.000 0.852 201 S HN 0.002 8.119 8.310 -0.142 0.107 0.457 202 R N 0.272 120.823 120.500 0.085 0.000 2.096 202 R HA -0.340 3.922 4.340 -0.130 0.000 0.235 202 R C 1.884 178.122 176.300 -0.102 0.000 1.127 202 R CA 3.591 59.693 56.100 0.003 0.000 0.968 202 R CB -0.133 30.210 30.300 0.071 0.000 0.861 202 R HN -0.680 7.626 8.270 0.073 0.009 0.440 203 R N -3.058 117.385 120.500 -0.094 0.000 2.152 203 R HA -0.211 4.076 4.340 -0.089 0.000 0.232 203 R C 2.389 178.622 176.300 -0.111 0.000 1.117 203 R CA 2.848 58.888 56.100 -0.100 0.000 0.981 203 R CB -0.594 29.644 30.300 -0.102 0.000 0.870 203 R HN -0.563 7.551 8.270 -0.091 0.102 0.451 204 I N -0.541 119.950 120.570 -0.131 0.000 2.233 204 I HA -0.297 3.777 4.170 -0.160 0.000 0.243 204 I C 1.910 177.950 176.117 -0.129 0.000 1.093 204 I CA 0.966 62.172 61.300 -0.158 0.000 1.380 204 I CB -1.133 36.744 38.000 -0.205 0.000 1.067 204 I HN -0.549 7.431 8.210 -0.124 0.155 0.413 205 L N -0.728 120.403 121.223 -0.153 0.000 2.042 205 L HA -0.471 3.806 4.340 -0.105 0.000 0.210 205 L C 2.436 179.237 176.870 -0.114 0.000 1.076 205 L CA 4.138 58.882 54.840 -0.161 0.000 0.749 205 L CB -0.211 41.650 42.059 -0.330 0.000 0.893 205 L HN -0.382 7.744 8.230 -0.174 0.000 0.432 206 E N -2.838 117.291 120.200 -0.117 0.000 2.208 206 E HA -0.290 4.014 4.350 -0.077 0.000 0.193 206 E C 2.294 178.864 176.600 -0.049 0.000 0.988 206 E CA 2.151 58.503 56.400 -0.080 0.000 0.828 206 E CB -0.684 28.970 29.700 -0.078 0.000 0.763 206 E HN -0.475 7.796 8.360 -0.138 0.006 0.478 207 S N -0.532 115.139 115.700 -0.049 0.000 2.383 207 S HA -0.236 4.219 4.470 -0.026 0.000 0.229 207 S C 1.498 176.102 174.600 0.007 0.000 1.030 207 S CA 2.606 60.791 58.200 -0.024 0.000 1.002 207 S CB 0.123 63.303 63.200 -0.034 0.000 0.829 207 S HN -0.495 7.644 8.310 -0.070 0.130 0.467 208 C N -2.011 117.303 119.300 0.023 0.000 2.514 208 C HA -0.083 4.404 4.460 0.045 0.000 0.271 208 C C -0.717 174.281 174.990 0.014 0.000 1.399 208 C CA 1.005 60.048 59.018 0.041 0.000 1.765 208 C CB 0.838 28.627 27.740 0.082 0.000 1.893 208 C HN -0.602 7.619 8.230 0.008 0.015 0.531 209 A N 0.237 123.054 122.820 -0.006 0.000 6.506 209 A HA -0.364 3.983 4.320 -0.023 -0.041 0.234 209 A C -0.919 176.660 177.584 -0.009 0.000 2.257 209 A CA 0.988 53.018 52.037 -0.012 0.000 0.695 209 A CB -0.832 18.164 19.000 -0.007 0.000 0.929 209 A HN -0.954 7.012 8.150 -0.016 0.175 0.364 210 D N 2.254 122.649 120.400 -0.008 0.000 2.119 210 D HA -0.210 4.425 4.640 -0.009 0.000 0.199 210 D C 0.913 177.218 176.300 0.008 0.000 0.987 210 D CA 1.473 55.471 54.000 -0.003 0.000 0.858 210 D CB 0.364 41.163 40.800 -0.003 0.000 1.008 210 D HN 0.087 8.451 8.370 -0.010 0.000 0.450 211 S N -1.687 114.019 115.700 0.009 0.000 3.323 211 S HA -0.339 4.138 4.470 0.011 0.000 0.637 211 S C -1.568 173.044 174.600 0.020 0.000 2.667 211 S CA 0.564 58.772 58.200 0.015 0.000 2.852 211 S CB 0.116 63.328 63.200 0.019 0.000 0.331 211 S HN -0.101 8.212 8.310 0.005 0.000 1.796 212 N N 0.214 118.927 118.700 0.022 0.000 2.519 212 N HA 0.116 4.874 4.740 0.030 0.000 0.286 212 N C -1.771 173.754 175.510 0.025 0.000 1.079 212 N CA 0.410 53.474 53.050 0.023 0.000 0.878 212 N CB 1.445 39.940 38.487 0.013 0.000 1.375 212 N HN 0.182 8.574 8.380 0.020 0.000 0.514 213 S N 3.038 118.760 115.700 0.036 0.000 2.565 213 S HA 0.331 4.794 4.470 -0.012 0.000 0.274 213 S C -1.826 172.790 174.600 0.028 0.000 1.144 213 S CA -1.928 56.287 58.200 0.024 0.000 0.849 213 S CB 1.606 64.849 63.200 0.072 0.000 1.103 213 S HN -0.118 8.221 8.310 0.049 0.000 0.455 214 P HA 0.082 4.491 4.420 -0.017 0.000 0.221 214 P C 0.569 177.896 177.300 0.045 0.000 1.150 214 P CA 1.275 64.335 63.100 -0.067 0.000 0.800 214 P CB 0.406 31.984 31.700 -0.204 0.000 0.787 215 Y N -2.188 118.166 120.300 0.091 0.000 2.128 215 Y HA -0.344 4.295 4.550 0.148 0.000 0.284 215 Y C 2.634 178.617 175.900 0.138 0.000 1.154 215 Y CA 2.748 60.915 58.100 0.112 0.000 1.149 215 Y CB -0.975 37.517 38.460 0.053 0.000 0.976 215 Y HN -0.083 8.123 8.280 -0.074 0.031 0.505 216 I N -2.712 118.018 120.570 0.267 0.000 2.361 216 I HA -0.613 3.649 4.170 0.153 0.000 0.251 216 I C 1.547 177.763 176.117 0.165 0.000 1.133 216 I CA 3.836 65.239 61.300 0.171 0.000 1.413 216 I CB -0.463 37.601 38.000 0.107 0.000 1.073 216 I HN -0.446 7.909 8.210 0.243 0.000 0.424 217 H N 0.429 119.561 119.070 0.103 0.000 2.321 217 H HA -0.461 4.131 4.556 0.060 0.000 0.300 217 H C 1.925 177.332 175.328 0.131 0.000 1.087 217 H CA 4.663 60.758 56.048 0.079 0.000 1.319 217 H CB 0.150 29.931 29.762 0.031 0.000 1.379 217 H HN -0.415 7.912 8.280 0.278 0.119 0.501 218 H N 0.147 119.357 119.070 0.233 0.000 2.353 218 H HA -0.368 4.304 4.556 0.193 0.000 0.300 218 H C 2.276 177.677 175.328 0.123 0.000 1.090 218 H CA 2.986 59.142 56.048 0.179 0.000 1.327 218 H CB 0.240 30.114 29.762 0.187 0.000 1.383 218 H HN -0.688 7.843 8.280 0.419 0.000 0.508 219 L N -1.452 119.926 121.223 0.258 0.000 2.027 219 L HA -0.393 4.036 4.340 0.149 0.000 0.206 219 L C 2.173 179.128 176.870 0.140 0.000 1.074 219 L CA 2.956 57.889 54.840 0.154 0.000 0.745 219 L CB -0.252 41.861 42.059 0.089 0.000 0.898 219 L HN -0.444 7.949 8.230 0.271 0.000 0.433 220 R N -1.969 118.571 120.500 0.065 0.000 2.152 220 R HA -0.318 4.048 4.340 0.044 0.000 0.232 220 R C 2.695 179.030 176.300 0.059 0.000 1.117 220 R CA 2.423 58.536 56.100 0.023 0.000 0.981 220 R CB -0.838 29.409 30.300 -0.088 0.000 0.870 220 R HN 0.352 8.656 8.270 0.058 0.000 0.451 221 N N -0.550 118.182 118.700 0.053 0.000 2.148 221 N HA -0.199 4.551 4.740 0.016 0.000 0.186 221 N C 1.591 177.177 175.510 0.126 0.000 1.031 221 N CA 3.886 56.976 53.050 0.066 0.000 0.848 221 N CB 0.164 38.702 38.487 0.085 0.000 1.005 221 N HN -0.179 8.105 8.380 0.074 0.141 0.427 222 D N -0.457 120.052 120.400 0.182 0.000 2.269 222 D HA -0.176 4.542 4.640 0.130 0.000 0.208 222 D C 2.168 178.550 176.300 0.137 0.000 0.963 222 D CA 3.521 57.614 54.000 0.156 0.000 0.864 222 D CB 0.110 41.007 40.800 0.161 0.000 0.936 222 D HN -0.167 8.340 8.370 0.227 0.000 0.505 223 Y N 0.295 120.618 120.300 0.038 0.000 2.314 223 Y HA -0.397 4.163 4.550 0.016 0.000 0.294 223 Y C 0.830 176.740 175.900 0.016 0.000 1.119 223 Y CA 3.890 62.000 58.100 0.016 0.000 1.179 223 Y CB 0.549 39.007 38.460 -0.002 0.000 1.025 223 Y HN 0.219 8.441 8.280 0.265 0.217 0.541 224 Q N -1.544 118.363 119.800 0.179 0.000 2.170 224 Q HA -0.390 4.023 4.340 0.122 0.000 0.203 224 Q C 2.346 178.360 176.000 0.022 0.000 0.976 224 Q CA 3.227 59.089 55.803 0.098 0.000 0.858 224 Q CB -0.724 28.067 28.738 0.089 0.000 0.907 224 Q HN -0.101 8.191 8.270 0.212 0.105 0.433 225 D N 0.565 120.980 120.400 0.026 0.000 2.194 225 D HA -0.141 4.516 4.640 0.028 0.000 0.204 225 D C 2.010 178.309 176.300 -0.001 0.000 0.964 225 D CA 3.896 57.910 54.000 0.023 0.000 0.846 225 D CB 0.163 40.990 40.800 0.045 0.000 0.962 225 D HN -0.571 7.806 8.370 0.050 0.023 0.490 226 L N 0.503 121.694 121.223 -0.053 0.000 2.093 226 L HA -0.154 4.188 4.340 0.004 0.000 0.208 226 L C 1.179 177.995 176.870 -0.090 0.000 1.085 226 L CA 2.779 57.575 54.840 -0.074 0.000 0.755 226 L CB -0.165 41.803 42.059 -0.151 0.000 0.904 226 L HN -0.791 7.308 8.230 -0.065 0.092 0.435 227 L N -1.374 119.728 121.223 -0.202 0.000 2.068 227 L HA -0.274 3.964 4.340 -0.170 0.000 0.204 227 L C 1.425 178.314 176.870 0.031 0.000 1.076 227 L CA 3.157 57.909 54.840 -0.146 0.000 0.753 227 L CB -0.361 41.572 42.059 -0.210 0.000 0.910 227 L HN -0.028 8.033 8.230 -0.258 0.015 0.439 228 Q N -1.403 118.409 119.800 0.021 0.000 2.050 228 Q HA -0.410 3.962 4.340 0.053 0.000 0.202 228 Q C 2.354 178.387 176.000 0.056 0.000 0.980 228 Q CA 3.105 58.935 55.803 0.045 0.000 0.840 228 Q CB -0.749 28.009 28.738 0.034 0.000 0.898 228 Q HN -0.182 8.084 8.270 -0.008 0.000 0.424 229 E N -0.741 119.491 120.200 0.053 0.000 2.118 229 E HA -0.310 4.049 4.350 0.016 0.000 0.195 229 E C 2.131 178.756 176.600 0.041 0.000 0.992 229 E CA 2.486 58.909 56.400 0.038 0.000 0.804 229 E CB -0.528 29.196 29.700 0.039 0.000 0.741 229 E HN -0.316 8.070 8.360 0.043 0.000 0.458 230 F N 1.101 121.023 119.950 -0.047 0.000 2.171 230 F HA -0.252 4.254 4.527 -0.036 0.000 0.300 230 F C 1.933 177.708 175.800 -0.042 0.000 1.090 230 F CA 3.065 61.042 58.000 -0.038 0.000 1.293 230 F CB 0.297 39.282 39.000 -0.025 0.000 1.013 230 F HN -0.643 7.691 8.300 0.217 0.096 0.486 231 Q N -1.162 118.748 119.800 0.183 0.000 2.167 231 Q HA -0.321 4.099 4.340 0.133 0.000 0.202 231 Q C 2.733 178.704 176.000 -0.048 0.000 0.970 231 Q CA 3.049 58.905 55.803 0.088 0.000 0.855 231 Q CB -0.362 28.431 28.738 0.092 0.000 0.911 231 Q HN -0.233 8.044 8.270 0.207 0.117 0.438 232 I N 0.314 120.837 120.570 -0.077 0.000 2.179 232 I HA -0.560 3.542 4.170 -0.113 0.000 0.242 232 I C 1.574 177.536 176.117 -0.257 0.000 1.088 232 I CA 4.157 65.367 61.300 -0.151 0.000 1.357 232 I CB -0.371 37.538 38.000 -0.151 0.000 1.051 232 I HN -0.228 7.828 8.210 -0.035 0.133 0.409 233 S N -0.131 115.392 115.700 -0.295 0.000 2.370 233 S HA -0.378 3.887 4.470 -0.341 0.000 0.226 233 S C 2.106 176.539 174.600 -0.278 0.000 1.033 233 S CA 3.888 61.891 58.200 -0.328 0.000 1.011 233 S CB -0.178 62.795 63.200 -0.378 0.000 0.852 233 S HN -0.644 7.505 8.310 -0.268 0.000 0.457 234 L N 0.362 121.418 121.223 -0.279 0.000 2.093 234 L HA -0.346 3.876 4.340 -0.197 0.000 0.208 234 L C 1.628 178.425 176.870 -0.121 0.000 1.085 234 L CA 2.724 57.449 54.840 -0.192 0.000 0.755 234 L CB -0.660 41.312 42.059 -0.144 0.000 0.904 234 L HN -0.753 7.285 8.230 -0.319 0.000 0.435 235 K N 0.072 120.405 120.400 -0.110 0.000 1.991 235 K HA -0.364 3.925 4.320 -0.051 0.000 0.212 235 K C 2.654 179.208 176.600 -0.076 0.000 1.049 235 K CA 3.519 59.761 56.287 -0.074 0.000 0.932 235 K CB -0.137 32.325 32.500 -0.063 0.000 0.717 235 K HN -0.147 7.947 8.250 -0.126 0.080 0.441 236 I N -1.917 118.588 120.570 -0.109 0.000 2.567 236 I HA -0.366 3.778 4.170 -0.044 0.000 0.257 236 I C 1.900 177.975 176.117 -0.070 0.000 1.184 236 I CA 3.669 64.920 61.300 -0.082 0.000 1.451 236 I CB -0.379 37.552 38.000 -0.114 0.000 1.089 236 I HN -0.395 7.721 8.210 -0.156 0.000 0.441 237 L N 0.238 121.405 121.223 -0.093 0.000 2.044 237 L HA -0.298 4.002 4.340 -0.067 0.000 0.205 237 L C 2.104 178.940 176.870 -0.056 0.000 1.075 237 L CA 3.653 58.446 54.840 -0.079 0.000 0.747 237 L CB -0.590 41.406 42.059 -0.104 0.000 0.903 237 L HN -0.438 7.581 8.230 -0.120 0.139 0.435 238 T N 0.026 114.548 114.554 -0.054 0.000 2.833 238 T HA -0.366 3.962 4.350 -0.037 0.000 0.269 238 T C 1.863 176.547 174.700 -0.028 0.000 1.054 238 T CA 3.787 65.865 62.100 -0.038 0.000 1.135 238 T CB -0.275 68.573 68.868 -0.033 0.000 0.869 238 T HN 0.156 8.357 8.240 -0.064 0.000 0.466 239 E N 0.638 120.822 120.200 -0.027 0.000 2.028 239 E HA -0.296 4.046 4.350 -0.014 0.000 0.190 239 E C 2.212 178.803 176.600 -0.015 0.000 0.984 239 E CA 3.205 59.595 56.400 -0.017 0.000 0.800 239 E CB -0.333 29.359 29.700 -0.013 0.000 0.758 239 E HN -0.578 7.737 8.360 -0.034 0.024 0.448 240 K N -1.748 118.641 120.400 -0.017 0.000 2.211 240 K HA -0.177 4.138 4.320 -0.009 0.000 0.203 240 K C 2.350 178.941 176.600 -0.016 0.000 1.050 240 K CA 2.890 59.169 56.287 -0.014 0.000 0.945 240 K CB -0.046 32.445 32.500 -0.014 0.000 0.732 240 K HN -0.422 7.814 8.250 -0.023 0.000 0.451 241 C N -1.157 118.130 119.300 -0.021 0.000 2.485 241 C HA -0.126 4.323 4.460 -0.018 0.000 0.278 241 C C 1.172 176.152 174.990 -0.017 0.000 1.356 241 C CA 0.605 59.611 59.018 -0.020 0.000 1.747 241 C CB -0.957 26.767 27.740 -0.027 0.000 2.001 241 C HN 0.118 8.308 8.230 -0.025 0.025 0.501 242 L N 0.021 121.235 121.223 -0.016 0.000 2.127 242 L HA -0.345 3.987 4.340 -0.013 0.000 0.211 242 L C 1.777 178.642 176.870 -0.010 0.000 1.089 242 L CA 2.772 57.605 54.840 -0.013 0.000 0.757 242 L CB -0.111 41.941 42.059 -0.011 0.000 0.899 242 L HN 0.071 8.091 8.230 -0.018 0.199 0.434 243 E N -2.727 117.468 120.200 -0.009 0.000 2.046 243 E HA -0.154 4.192 4.350 -0.006 0.000 0.190 243 E C 0.526 177.122 176.600 -0.007 0.000 0.982 243 E CA 1.714 58.109 56.400 -0.007 0.000 0.800 243 E CB 0.425 30.122 29.700 -0.006 0.000 0.756 243 E HN -0.441 7.888 8.360 -0.010 0.025 0.449 244 N N -1.523 117.173 118.700 -0.008 0.000 2.790 244 N HA 0.476 5.212 4.740 -0.007 0.000 0.256 244 N C -2.383 173.122 175.510 -0.010 0.000 1.409 244 N CA -1.518 51.528 53.050 -0.008 0.000 0.799 244 N CB 1.070 39.553 38.487 -0.007 0.000 1.170 244 N HN -0.867 7.508 8.380 -0.009 0.000 0.507 245 P HA -0.032 4.434 4.420 -0.015 -0.055 0.215 245 P C 0.558 177.851 177.300 -0.011 0.000 1.157 245 P CA 2.297 65.389 63.100 -0.012 0.000 0.868 245 P CB 0.472 32.165 31.700 -0.011 0.000 0.788 246 S N -3.097 112.598 115.700 -0.009 0.000 2.359 246 S HA -0.420 4.045 4.470 -0.009 0.000 0.224 246 S C 1.883 176.478 174.600 -0.008 0.000 1.035 246 S CA 3.390 61.586 58.200 -0.008 0.000 1.018 246 S CB -0.898 62.298 63.200 -0.006 0.000 0.876 246 S HN 0.309 8.614 8.310 -0.008 0.000 0.448 247 S N 2.535 118.230 115.700 -0.007 0.000 2.353 247 S HA -0.246 4.221 4.470 -0.005 0.000 0.222 247 S C 1.073 175.668 174.600 -0.008 0.000 1.035 247 S CA 2.341 60.538 58.200 -0.006 0.000 1.025 247 S CB -0.098 63.098 63.200 -0.006 0.000 0.902 247 S HN -0.302 8.004 8.310 -0.007 0.000 0.440 248 L N 1.296 122.513 121.223 -0.011 0.000 2.719 248 L HA 0.363 4.871 4.340 -0.012 -0.176 0.236 248 L C -0.752 176.108 176.870 -0.017 0.000 1.285 248 L CA -1.201 53.630 54.840 -0.014 0.000 1.222 248 L CB -2.036 40.013 42.059 -0.017 0.000 1.493 248 L HN -0.243 7.981 8.230 -0.011 0.000 0.415 249 Q N 2.472 122.263 119.800 -0.015 0.000 2.137 249 Q HA -0.180 4.207 4.340 -0.018 -0.058 0.198 249 Q C 1.634 177.622 176.000 -0.021 0.000 0.960 249 Q CA 3.329 59.122 55.803 -0.017 0.000 0.847 249 Q CB 0.158 28.888 28.738 -0.013 0.000 0.915 249 Q HN -0.260 7.941 8.270 -0.012 0.062 0.448 250 N N 0.312 119.000 118.700 -0.020 0.000 2.069 250 N HA -0.285 4.440 4.740 -0.025 0.000 0.191 250 N C 1.728 177.217 175.510 -0.034 0.000 1.031 250 N CA 3.601 56.636 53.050 -0.025 0.000 0.852 250 N CB -0.184 38.291 38.487 -0.020 0.000 1.018 250 N HN -0.565 7.894 8.380 -0.016 -0.089 0.423 251 L N -2.528 118.674 121.223 -0.034 0.000 2.027 251 L HA -0.344 3.966 4.340 -0.051 0.000 0.206 251 L C 1.979 178.820 176.870 -0.049 0.000 1.074 251 L CA 3.870 58.683 54.840 -0.045 0.000 0.745 251 L CB -0.022 42.011 42.059 -0.043 0.000 0.898 251 L HN -0.562 7.877 8.230 -0.028 -0.226 0.433 252 S N -0.113 115.563 115.700 -0.040 0.000 2.359 252 S HA -0.393 4.052 4.470 -0.043 0.000 0.224 252 S C 2.108 176.684 174.600 -0.040 0.000 1.035 252 S CA 3.572 61.749 58.200 -0.039 0.000 1.018 252 S CB -0.507 62.676 63.200 -0.029 0.000 0.876 252 S HN -0.603 7.686 8.310 -0.034 0.000 0.448 253 L N 1.312 122.513 121.223 -0.036 0.000 2.012 253 L HA -0.388 3.933 4.340 -0.032 0.000 0.210 253 L C 2.313 179.154 176.870 -0.047 0.000 1.073 253 L CA 3.228 58.046 54.840 -0.036 0.000 0.748 253 L CB -0.145 41.896 42.059 -0.029 0.000 0.891 253 L HN 0.416 8.516 8.230 -0.032 0.110 0.431 254 T N 0.713 115.234 114.554 -0.054 0.000 2.833 254 T HA -0.410 3.901 4.350 -0.065 0.000 0.269 254 T C 1.923 176.567 174.700 -0.093 0.000 1.054 254 T CA 4.563 66.622 62.100 -0.069 0.000 1.135 254 T CB -0.100 68.729 68.868 -0.066 0.000 0.869 254 T HN -0.445 7.765 8.240 -0.049 0.000 0.466 255 L N 1.255 122.429 121.223 -0.082 0.000 2.056 255 L HA -0.226 4.055 4.340 -0.098 0.000 0.207 255 L C 1.761 178.580 176.870 -0.084 0.000 1.078 255 L CA 3.080 57.869 54.840 -0.085 0.000 0.749 255 L CB -0.661 41.356 42.059 -0.069 0.000 0.901 255 L HN -0.052 8.016 8.230 -0.069 0.121 0.433 256 V N -3.203 116.671 119.914 -0.067 0.000 2.970 256 V HA -0.476 3.616 4.120 -0.048 0.000 0.260 256 V C 0.965 177.017 176.094 -0.070 0.000 1.100 256 V CA 3.546 65.813 62.300 -0.055 0.000 1.122 256 V CB -0.393 31.407 31.823 -0.037 0.000 0.721 256 V HN -0.181 7.973 8.190 -0.059 0.000 0.483 257 S N -1.275 114.367 115.700 -0.096 0.000 2.356 257 S HA -0.235 4.199 4.470 -0.060 0.000 0.219 257 S C 1.543 176.013 174.600 -0.218 0.000 1.036 257 S CA 2.760 60.898 58.200 -0.104 0.000 0.965 257 S CB 0.643 63.794 63.200 -0.080 0.000 0.864 257 S HN -0.885 7.196 8.310 -0.097 0.171 0.471 258 I N -3.988 116.323 120.570 -0.433 0.000 2.423 258 I HA -0.329 2.650 4.170 -1.986 0.000 0.254 258 I C -0.645 175.116 176.117 -0.594 0.000 1.151 258 I CA 2.558 63.172 61.300 -1.142 0.000 1.421 258 I CB -0.151 37.236 38.000 -1.021 0.000 1.079 258 I HN -0.589 7.431 8.210 -0.317 0.000 0.431 259 I N 0.155 120.592 120.570 -0.222 0.000 2.365 259 I HA -0.027 4.133 4.170 -0.017 0.000 0.291 259 I C -1.294 174.813 176.117 -0.016 0.000 1.004 259 I CA 0.047 61.310 61.300 -0.060 0.000 1.311 259 I CB 0.158 38.142 38.000 -0.027 0.000 1.401 259 I HN -0.815 7.241 8.210 -0.201 0.033 0.491 260 K N 4.974 125.391 120.400 0.030 0.000 2.533 260 K HA 0.232 4.563 4.320 0.019 0.000 0.272 260 K C -1.138 175.483 176.600 0.035 0.000 0.985 260 K CA -0.443 55.865 56.287 0.035 0.000 0.876 260 K CB 2.659 35.194 32.500 0.058 0.000 1.452 260 K HN 0.103 8.383 8.250 0.049 0.000 0.439 261 T N 1.538 116.108 114.554 0.026 0.000 3.734 261 T HA 0.340 4.706 4.350 0.025 0.000 0.238 261 T C -1.353 173.358 174.700 0.019 0.000 1.205 261 T CA 0.105 62.218 62.100 0.022 0.000 1.606 261 T CB -0.107 68.771 68.868 0.017 0.000 0.832 261 T HN 0.306 8.560 8.240 0.023 0.000 0.655 262 A N 0.000 122.833 122.820 0.021 0.000 2.254 262 A HA 0.000 4.328 4.320 0.014 0.000 0.244 262 A CA 0.000 52.047 52.037 0.016 0.000 0.836 262 A CB 0.000 19.011 19.000 0.018 0.000 0.831 262 A HN 0.000 8.166 8.150 0.027 0.000 0.486