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 1qnz_1_H DATA FIRST_RESID 113 DATA SEQUENCE QVQLQQSGAE LVKPGASVKM ScKASGYTFT TYPIEWMKQN HGKSLEWIGN DATA SEQUENCE FHPYSDDTNY NEKFKGKAKL TVEKSSSTVY LEFSRLTSDD SAVYYcAIHY DATA SEQUENCE GSAYAMDYWG QGTSVTVSS 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 113 Q HA 0.000 4.313 4.340 -0.044 0.000 0.214 113 Q C 0.000 175.948 176.000 -0.087 0.000 1.003 113 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 113 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 114 V N 0.858 120.684 119.914 -0.147 0.000 3.078 114 V HA 0.818 5.038 4.120 -0.118 -0.171 0.311 114 V C -1.982 174.088 176.094 -0.040 0.000 1.138 114 V CA -1.953 60.210 62.300 -0.229 0.000 1.007 114 V CB 2.966 34.299 31.823 -0.818 0.000 1.045 114 V HN 0.158 8.286 8.190 -0.103 0.000 0.432 115 Q N 2.609 122.469 119.800 0.101 0.000 2.503 115 Q HA 0.190 4.666 4.340 0.226 0.000 0.268 115 Q C -2.566 173.554 176.000 0.200 0.000 0.982 115 Q CA -0.789 55.118 55.803 0.173 0.000 0.907 115 Q CB 2.331 31.128 28.738 0.099 0.000 1.467 115 Q HN 0.262 8.638 8.270 0.178 0.000 0.394 116 L N 3.460 124.788 121.223 0.175 0.000 2.360 116 L HA 0.459 4.967 4.340 -0.031 -0.186 0.265 116 L C -0.130 176.769 176.870 0.048 0.000 1.066 116 L CA -1.097 53.777 54.840 0.057 0.000 0.929 116 L CB -0.206 41.878 42.059 0.042 0.000 1.306 116 L HN 0.724 9.075 8.230 0.202 0.000 0.434 117 Q N 3.330 123.146 119.800 0.026 0.000 2.553 117 Q HA 0.027 4.587 4.340 0.057 -0.185 0.221 117 Q C -0.770 175.253 176.000 0.037 0.000 1.219 117 Q CA -0.789 55.037 55.803 0.037 0.000 0.955 117 Q CB -1.056 27.699 28.738 0.029 0.000 1.399 117 Q HN 0.063 8.337 8.270 0.006 0.000 0.551 118 Q N 3.691 123.529 119.800 0.063 0.000 2.227 118 Q HA 0.420 4.999 4.340 0.103 -0.177 0.245 118 Q C -0.472 175.591 176.000 0.105 0.000 0.926 118 Q CA -1.744 54.121 55.803 0.104 0.000 0.895 118 Q CB 2.105 30.933 28.738 0.150 0.000 1.230 118 Q HN -0.421 7.892 8.270 0.072 0.000 0.450 119 S N 0.500 116.272 115.700 0.120 0.000 2.672 119 S HA 0.300 4.817 4.470 0.080 0.000 0.291 119 S C -1.011 173.648 174.600 0.098 0.000 1.145 119 S CA -0.549 57.705 58.200 0.090 0.000 1.013 119 S CB 2.236 65.473 63.200 0.062 0.000 1.017 119 S HN 0.150 8.549 8.310 0.148 0.000 0.487 120 G N 0.699 109.556 108.800 0.095 0.000 5.374 120 G HA2 -0.039 4.010 3.960 0.149 0.000 0.198 120 G HA3 -0.039 3.965 3.960 0.073 0.000 0.198 120 G C -1.884 173.071 174.900 0.090 0.000 0.812 120 G CA 0.578 45.740 45.100 0.104 0.000 0.614 120 G HN 0.419 8.759 8.290 0.083 0.000 0.357 121 A N 1.192 124.045 122.820 0.054 0.000 3.000 121 A HA 0.524 5.160 4.320 0.033 -0.297 0.315 121 A C -0.988 176.611 177.584 0.025 0.000 1.434 121 A CA -1.080 50.977 52.037 0.034 0.000 1.108 121 A CB 0.195 19.209 19.000 0.023 0.000 1.171 121 A HN -0.163 8.016 8.150 0.048 0.000 0.524 122 E N 0.614 120.831 120.200 0.029 0.000 2.277 122 E HA 0.231 4.588 4.350 0.012 0.000 0.266 122 E C -1.554 175.053 176.600 0.012 0.000 0.901 122 E CA -1.902 54.508 56.400 0.018 0.000 0.782 122 E CB 2.702 32.413 29.700 0.018 0.000 1.228 122 E HN -0.505 7.881 8.360 0.044 0.000 0.424 123 L N 4.006 125.233 121.223 0.006 0.000 2.422 123 L HA 0.372 4.915 4.340 -0.000 -0.204 0.256 123 L C -0.059 176.812 176.870 0.001 0.000 1.202 123 L CA -0.873 53.968 54.840 0.002 0.000 1.119 123 L CB 0.197 42.257 42.059 0.001 0.000 1.383 123 L HN 0.291 8.524 8.230 0.005 0.000 0.411 124 V N 2.823 122.739 119.914 0.002 0.000 2.872 124 V HA 0.085 4.206 4.120 0.002 0.000 0.307 124 V C -1.704 174.388 176.094 -0.003 0.000 1.072 124 V CA -0.517 61.784 62.300 0.001 0.000 1.148 124 V CB 1.262 33.087 31.823 0.004 0.000 0.954 124 V HN -0.083 8.076 8.190 0.003 0.034 0.490 125 K N 3.070 123.469 120.400 -0.002 0.000 2.164 125 K HA 0.592 4.911 4.320 -0.002 0.000 0.258 125 K C -2.028 174.571 176.600 -0.002 0.000 0.951 125 K CA -3.955 52.331 56.287 -0.002 0.000 0.844 125 K CB 2.167 34.665 32.500 -0.003 0.000 1.099 125 K HN 0.153 8.402 8.250 -0.002 0.000 0.435 126 P HA -0.322 4.284 4.420 -0.000 -0.186 0.255 126 P C 0.140 177.440 177.300 0.000 0.000 1.173 126 P CA 0.986 64.086 63.100 0.000 0.000 0.780 126 P CB -0.490 31.211 31.700 0.002 0.000 0.758 127 G N 4.275 113.075 108.800 0.001 0.000 2.140 127 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.211 127 G HA3 -0.411 3.550 3.960 0.002 0.000 0.211 127 G C -1.250 173.649 174.900 -0.001 0.000 1.013 127 G CA -0.154 44.946 45.100 0.001 0.000 0.705 127 G HN 0.098 8.389 8.290 0.002 0.000 0.508 128 A N -1.369 121.451 122.820 -0.000 0.000 2.284 128 A HA 0.350 4.667 4.320 -0.006 0.000 0.317 128 A C -2.091 175.494 177.584 0.001 0.000 1.120 128 A CA -1.280 50.756 52.037 -0.002 0.000 0.900 128 A CB 2.296 21.294 19.000 -0.003 0.000 1.319 128 A HN -0.429 7.722 8.150 0.001 0.000 0.494 129 S N -1.117 114.579 115.700 -0.006 0.000 2.496 129 S HA 0.616 5.362 4.470 0.013 -0.268 0.221 129 S C -1.256 173.329 174.600 -0.023 0.000 1.260 129 S CA -0.320 57.874 58.200 -0.009 0.000 1.181 129 S CB 1.303 64.487 63.200 -0.026 0.000 1.136 129 S HN 0.028 8.330 8.310 -0.012 0.000 0.467 130 V N 4.804 124.717 119.914 -0.002 0.000 2.465 130 V HA 0.033 4.127 4.120 -0.042 0.000 0.279 130 V C -2.259 173.791 176.094 -0.072 0.000 1.045 130 V CA -1.802 60.484 62.300 -0.022 0.000 0.938 130 V CB 2.171 34.004 31.823 0.015 0.000 0.986 130 V HN -0.204 8.007 8.190 0.034 0.000 0.467 131 K N 9.427 129.752 120.400 -0.125 0.000 2.299 131 K HA 0.164 4.342 4.320 -0.236 0.000 0.268 131 K C -0.579 175.912 176.600 -0.182 0.000 1.075 131 K CA -1.045 55.121 56.287 -0.202 0.000 0.936 131 K CB -0.011 32.333 32.500 -0.259 0.000 1.228 131 K HN 0.276 8.458 8.250 -0.113 0.000 0.454 132 M N 5.540 125.023 119.600 -0.194 0.000 2.114 132 M HA 0.042 4.495 4.480 -0.045 0.000 0.293 132 M C -0.052 176.262 176.300 0.023 0.000 1.201 132 M CA 1.204 56.440 55.300 -0.106 0.000 1.107 132 M CB 1.771 34.254 32.600 -0.196 0.000 1.405 132 M HN -0.316 7.796 8.290 -0.296 0.000 0.486 133 S N -2.228 113.553 115.700 0.137 0.000 2.750 133 S HA 0.354 5.173 4.470 0.357 -0.135 0.276 133 S C -1.741 172.981 174.600 0.204 0.000 1.165 133 S CA -0.348 58.007 58.200 0.257 0.000 1.047 133 S CB 1.447 64.822 63.200 0.290 0.000 1.056 133 S HN -0.068 8.314 8.310 0.119 0.000 0.481 134 c N 6.636 125.366 118.600 0.217 0.000 2.176 134 c HA 0.197 4.836 4.570 0.115 0.000 0.329 134 c C -1.097 172.954 174.090 -0.066 0.000 1.113 134 c CA -1.218 55.179 56.329 0.114 0.000 1.562 134 c CB -1.136 41.431 42.510 0.095 0.000 2.040 134 c HN 0.510 8.881 8.230 0.234 0.000 0.460 135 K N 9.228 129.583 120.400 -0.075 0.000 2.237 135 K HA 0.067 4.363 4.320 -0.226 -0.112 0.270 135 K C -1.711 174.765 176.600 -0.208 0.000 1.015 135 K CA -0.002 56.194 56.287 -0.153 0.000 0.949 135 K CB 2.140 34.590 32.500 -0.084 0.000 0.976 135 K HN -0.268 7.972 8.250 -0.016 0.000 0.472 136 A N 6.074 128.720 122.820 -0.291 0.000 2.586 136 A HA 0.678 4.988 4.320 -0.278 -0.157 0.320 136 A C -1.273 176.285 177.584 -0.044 0.000 1.281 136 A CA -1.796 50.040 52.037 -0.335 0.000 0.775 136 A CB 1.206 19.699 19.000 -0.845 0.000 1.122 136 A HN 0.082 8.042 8.150 -0.316 0.000 0.470 137 S N 4.064 119.797 115.700 0.054 0.000 2.565 137 S HA 0.081 4.571 4.470 0.033 0.000 0.274 137 S C 0.811 175.486 174.600 0.125 0.000 1.309 137 S CA 0.311 58.551 58.200 0.067 0.000 1.043 137 S CB 1.452 64.671 63.200 0.032 0.000 0.939 137 S HN -0.382 7.956 8.310 0.045 0.000 0.504 138 G N 2.871 111.715 108.800 0.073 0.000 2.198 138 G HA2 -0.376 3.840 3.960 -0.009 0.000 0.260 138 G HA3 -0.376 3.596 3.960 0.020 0.000 0.260 138 G C -1.374 173.530 174.900 0.006 0.000 1.025 138 G CA 0.777 45.893 45.100 0.027 0.000 0.769 138 G HN 0.557 8.880 8.290 0.054 0.000 0.507 139 Y N -1.826 118.448 120.300 -0.042 0.000 2.496 139 Y HA 0.141 4.631 4.550 -0.099 0.000 0.331 139 Y C -0.000 175.915 175.900 0.026 0.000 1.140 139 Y CA -0.863 57.211 58.100 -0.043 0.000 1.166 139 Y CB 2.264 40.717 38.460 -0.012 0.000 1.249 139 Y HN -0.896 7.478 8.280 0.213 0.034 0.479 140 T N 3.132 117.811 114.554 0.208 0.000 3.031 140 T HA -0.056 4.431 4.350 0.229 0.000 0.254 140 T C 0.418 175.395 174.700 0.461 0.000 1.060 140 T CA 1.891 64.174 62.100 0.306 0.000 1.135 140 T CB 0.501 69.589 68.868 0.366 0.000 0.896 140 T HN 0.199 8.419 8.240 -0.033 0.000 0.472 141 F N -2.204 117.973 119.950 0.378 0.000 2.540 141 F HA -0.429 4.261 4.527 0.272 0.000 0.731 141 F C 0.302 176.213 175.800 0.185 0.000 0.485 141 F CA 2.750 60.904 58.000 0.256 0.000 0.739 141 F CB -1.669 37.407 39.000 0.127 0.000 1.605 141 F HN -0.137 8.620 8.300 0.763 0.000 0.273 142 T N -3.971 110.630 114.554 0.079 0.000 2.778 142 T HA -0.284 3.965 4.350 -0.262 -0.056 0.269 142 T C 0.955 175.579 174.700 -0.126 0.000 1.050 142 T CA 2.905 64.973 62.100 -0.054 0.000 1.137 142 T CB -0.271 68.705 68.868 0.180 0.000 0.860 142 T HN -0.057 8.340 8.240 0.315 0.032 0.468 143 T N 1.738 116.280 114.554 -0.021 0.000 3.035 143 T HA -0.131 4.095 4.350 -0.206 0.000 0.259 143 T C -0.566 173.913 174.700 -0.367 0.000 1.078 143 T CA 1.791 63.775 62.100 -0.193 0.000 1.132 143 T CB 0.344 69.094 68.868 -0.196 0.000 0.900 143 T HN -0.270 8.029 8.240 0.137 0.023 0.480 144 Y N 0.747 120.963 120.300 -0.139 0.000 2.717 144 Y HA 0.118 4.591 4.550 -0.128 0.000 0.329 144 Y C -2.143 173.708 175.900 -0.083 0.000 1.017 144 Y CA -3.513 54.547 58.100 -0.067 0.000 1.275 144 Y CB -0.619 37.914 38.460 0.122 0.000 1.109 144 Y HN -0.961 7.398 8.280 0.312 0.108 0.511 145 P HA 0.019 4.388 4.420 -0.200 -0.070 0.268 145 P C -1.457 175.890 177.300 0.079 0.000 1.205 145 P CA -0.244 62.790 63.100 -0.110 0.000 0.771 145 P CB 0.775 32.406 31.700 -0.115 0.000 0.858 146 I N 1.407 122.045 120.570 0.113 0.000 2.412 146 I HA 0.114 4.302 4.170 0.029 0.000 0.296 146 I C -1.003 175.150 176.117 0.059 0.000 0.987 146 I CA -1.005 60.319 61.300 0.040 0.000 1.180 146 I CB 1.739 39.702 38.000 -0.062 0.000 1.340 146 I HN -0.405 7.909 8.210 0.173 0.000 0.455 147 E N 3.304 123.490 120.200 -0.024 0.000 2.227 147 E HA 0.446 5.064 4.350 0.262 -0.111 0.268 147 E C -1.276 175.269 176.600 -0.090 0.000 0.907 147 E CA -1.805 54.672 56.400 0.128 0.000 0.786 147 E CB 3.658 33.576 29.700 0.364 0.000 1.191 147 E HN 0.026 8.322 8.360 -0.107 0.000 0.411 148 W N 0.987 122.354 121.300 0.113 0.000 2.573 148 W HA 0.353 5.334 4.660 0.166 -0.221 0.326 148 W C -0.828 175.802 176.519 0.186 0.000 1.049 148 W CA -1.445 55.974 57.345 0.123 0.000 1.220 148 W CB 2.601 32.085 29.460 0.040 0.000 1.373 148 W HN 0.362 8.741 8.180 0.330 0.000 0.507 149 M N 2.561 122.494 119.600 0.555 0.000 2.253 149 M HA 0.383 5.262 4.480 0.445 -0.132 0.314 149 M C -1.762 174.863 176.300 0.541 0.000 1.019 149 M CA -1.582 54.037 55.300 0.531 0.000 0.932 149 M CB 2.995 35.966 32.600 0.617 0.000 1.606 149 M HN 0.306 8.963 8.290 0.611 0.000 0.430 150 K N 3.304 123.930 120.400 0.377 0.000 2.263 150 K HA 0.305 4.751 4.320 0.210 0.000 0.272 150 K C -1.593 175.077 176.600 0.116 0.000 1.033 150 K CA -1.170 55.249 56.287 0.219 0.000 0.884 150 K CB 1.662 34.235 32.500 0.122 0.000 1.107 150 K HN 0.150 8.591 8.250 0.319 0.000 0.460 151 Q N 8.885 128.708 119.800 0.038 0.000 2.626 151 Q HA 0.246 4.636 4.340 0.084 0.000 0.239 151 Q C -1.047 174.909 176.000 -0.074 0.000 1.101 151 Q CA -1.507 54.322 55.803 0.045 0.000 0.918 151 Q CB 0.735 29.549 28.738 0.127 0.000 1.151 151 Q HN -0.149 8.097 8.270 -0.040 0.000 0.531 152 N N 9.066 127.715 118.700 -0.085 0.000 2.423 152 N HA -0.207 4.521 4.740 -0.361 -0.205 0.275 152 N C -0.394 175.055 175.510 -0.102 0.000 1.283 152 N CA 1.658 54.591 53.050 -0.195 0.000 0.932 152 N CB -0.536 37.895 38.487 -0.093 0.000 1.185 152 N HN 0.426 8.793 8.380 -0.022 0.000 0.483 153 H N 2.387 121.436 119.070 -0.036 0.000 1.452 153 H HA -0.354 4.186 4.556 -0.026 0.000 0.090 153 H C 1.103 176.430 175.328 -0.002 0.000 2.770 153 H CA 1.523 57.559 56.048 -0.018 0.000 1.901 153 H CB -0.790 28.966 29.762 -0.010 0.000 2.257 153 H HN -0.062 7.938 8.280 -0.466 0.000 0.961 154 G N 1.983 110.882 108.800 0.164 0.000 3.709 154 G HA2 -0.025 3.974 3.960 0.064 0.000 0.272 154 G HA3 -0.025 3.977 3.960 0.069 0.000 0.272 154 G C -1.418 173.526 174.900 0.073 0.000 1.259 154 G CA 0.120 45.271 45.100 0.084 0.000 1.512 154 G HN 0.328 8.738 8.290 0.200 0.000 0.625 155 K N 0.401 120.852 120.400 0.084 0.000 2.354 155 K HA 0.271 4.628 4.320 0.063 0.000 0.238 155 K C -0.801 175.841 176.600 0.069 0.000 1.068 155 K CA -1.693 54.639 56.287 0.075 0.000 0.925 155 K CB 1.879 34.434 32.500 0.092 0.000 1.286 155 K HN -0.756 7.462 8.250 0.093 0.087 0.500 156 S N -0.321 115.423 115.700 0.074 0.000 2.589 156 S HA -0.039 4.469 4.470 0.063 0.000 0.265 156 S C -0.113 174.554 174.600 0.113 0.000 1.342 156 S CA 0.481 58.730 58.200 0.082 0.000 1.005 156 S CB 0.388 63.639 63.200 0.086 0.000 0.909 156 S HN -0.079 8.276 8.310 0.075 0.000 0.555 157 L N 0.555 121.859 121.223 0.136 0.000 2.417 157 L HA -0.126 4.332 4.340 0.198 0.000 0.268 157 L C 0.137 177.149 176.870 0.236 0.000 1.158 157 L CA 0.205 55.166 54.840 0.202 0.000 0.819 157 L CB 0.317 42.526 42.059 0.250 0.000 1.112 157 L HN 0.060 8.360 8.230 0.115 0.000 0.458 158 E N 2.723 123.085 120.200 0.271 0.000 2.325 158 E HA 0.193 4.726 4.350 0.305 0.000 0.248 158 E C -1.320 175.494 176.600 0.357 0.000 0.912 158 E CA -1.935 54.642 56.400 0.295 0.000 0.782 158 E CB 2.461 32.308 29.700 0.244 0.000 1.264 158 E HN -0.141 8.383 8.360 0.274 0.000 0.417 159 W N 9.210 130.649 121.300 0.232 0.000 2.607 159 W HA -0.152 4.802 4.660 0.260 -0.139 0.336 159 W C -0.228 176.447 176.519 0.260 0.000 1.439 159 W CA 0.914 58.403 57.345 0.240 0.000 1.346 159 W CB -0.344 29.239 29.460 0.205 0.000 1.425 159 W HN 0.618 9.120 8.180 0.537 0.000 0.565 160 I N 1.583 122.006 120.570 -0.246 0.000 3.603 160 I HA 0.116 4.248 4.170 -0.063 0.000 0.297 160 I C -1.154 174.596 176.117 -0.613 0.000 1.269 160 I CA 0.019 61.154 61.300 -0.275 0.000 1.361 160 I CB 0.704 38.598 38.000 -0.176 0.000 1.063 160 I HN -0.054 8.099 8.210 -0.095 0.000 0.448 161 G N -2.906 105.086 108.800 -1.346 0.000 2.356 161 G HA2 -0.161 3.550 3.960 -0.393 0.000 0.288 161 G HA3 -0.161 2.812 3.960 -1.864 -0.131 0.288 161 G C -3.100 171.636 174.900 -0.273 0.000 1.302 161 G CA -0.099 44.361 45.100 -1.068 0.000 0.887 161 G HN -0.739 6.500 8.290 -1.688 0.038 0.521 162 N N -2.055 116.718 118.700 0.122 0.000 2.972 162 N HA 0.822 5.901 4.740 0.353 -0.126 0.262 162 N C -2.425 173.237 175.510 0.253 0.000 1.478 162 N CA -1.365 51.876 53.050 0.319 0.000 0.841 162 N CB 3.719 42.476 38.487 0.451 0.000 1.512 162 N HN -0.304 8.077 8.380 0.001 0.000 0.548 163 F N -2.310 117.690 119.950 0.082 0.000 2.654 163 F HA 0.457 5.120 4.527 -0.008 -0.140 0.308 163 F C -2.464 173.332 175.800 -0.007 0.000 1.108 163 F CA -0.917 57.100 58.000 0.027 0.000 0.957 163 F CB 4.153 43.192 39.000 0.064 0.000 1.309 163 F HN 0.095 8.577 8.300 0.304 0.000 0.446 164 H N 5.681 124.120 119.070 -1.052 0.000 2.823 164 H HA 0.568 4.896 4.556 -0.380 0.000 0.332 164 H C -2.600 172.089 175.328 -1.064 0.000 0.980 164 H CA -2.336 53.277 56.048 -0.725 0.000 1.286 164 H CB 3.870 33.384 29.762 -0.413 0.000 1.541 164 H HN 0.168 7.531 8.280 -1.528 0.000 0.521 165 P HA -0.023 4.386 4.420 -0.019 0.000 0.222 165 P C 0.211 177.475 177.300 -0.061 0.000 1.153 165 P CA 1.293 64.234 63.100 -0.265 0.000 0.798 165 P CB 0.709 31.929 31.700 -0.800 0.000 0.796 166 Y N -0.649 119.639 120.300 -0.020 0.000 2.089 166 Y HA -0.336 4.230 4.550 0.026 0.000 0.282 166 Y C 0.361 176.265 175.900 0.006 0.000 1.139 166 Y CA 3.209 61.348 58.100 0.065 0.000 1.123 166 Y CB 0.373 38.935 38.460 0.170 0.000 0.980 166 Y HN -0.599 7.778 8.280 0.163 0.000 0.493 167 S N -5.562 110.235 115.700 0.161 0.000 2.556 167 S HA -0.020 4.373 4.470 -0.128 0.000 0.216 167 S C -0.301 174.221 174.600 -0.129 0.000 0.970 167 S CA -0.188 57.985 58.200 -0.045 0.000 0.912 167 S CB 1.797 64.968 63.200 -0.049 0.000 0.790 167 S HN -0.695 7.849 8.310 0.391 0.000 0.504 168 D N -0.872 119.411 120.400 -0.195 0.000 2.723 168 D HA -0.420 4.021 4.640 -0.517 -0.111 0.236 168 D C -1.932 174.193 176.300 -0.291 0.000 1.138 168 D CA 1.746 55.580 54.000 -0.277 0.000 0.676 168 D CB -1.750 39.012 40.800 -0.064 0.000 1.069 168 D HN -0.274 7.831 8.370 -0.165 0.166 0.430 169 D N -1.577 118.604 120.400 -0.365 0.000 2.192 169 D HA 0.117 4.645 4.640 -0.186 0.000 0.246 169 D C -0.862 175.255 176.300 -0.306 0.000 1.042 169 D CA -0.434 53.410 54.000 -0.260 0.000 0.847 169 D CB 2.056 42.732 40.800 -0.206 0.000 1.186 169 D HN -0.604 7.522 8.370 -0.397 0.006 0.461 170 T N 0.309 114.714 114.554 -0.248 0.000 2.916 170 T HA 0.235 4.572 4.350 -0.210 -0.112 0.292 170 T C -1.182 173.307 174.700 -0.351 0.000 1.055 170 T CA -2.263 59.640 62.100 -0.328 0.000 1.009 170 T CB 2.670 71.197 68.868 -0.569 0.000 1.118 170 T HN 0.048 8.166 8.240 -0.204 0.000 0.497 171 N N 2.370 120.881 118.700 -0.315 0.000 2.690 171 N HA 0.215 4.878 4.740 -0.128 0.000 0.255 171 N C -1.825 173.601 175.510 -0.141 0.000 1.195 171 N CA -0.175 52.808 53.050 -0.110 0.000 0.790 171 N CB 1.384 39.975 38.487 0.173 0.000 1.216 171 N HN 0.026 8.310 8.380 -0.283 -0.074 0.528 172 Y N 0.027 120.346 120.300 0.032 0.000 2.299 172 Y HA -0.036 4.535 4.550 -0.156 -0.115 0.335 172 Y C 0.683 176.564 175.900 -0.033 0.000 1.287 172 Y CA 0.218 58.290 58.100 -0.047 0.000 1.424 172 Y CB 0.672 39.142 38.460 0.016 0.000 1.326 172 Y HN -0.151 7.928 8.280 -0.336 0.000 0.567 173 N N 0.763 119.547 118.700 0.140 0.000 2.530 173 N HA -0.028 4.822 4.740 0.182 0.000 0.273 173 N C 0.867 176.485 175.510 0.179 0.000 1.173 173 N CA -0.652 52.501 53.050 0.171 0.000 0.967 173 N CB 2.007 40.647 38.487 0.256 0.000 1.109 173 N HN -0.249 8.233 8.380 0.170 0.000 0.453 174 E N 3.788 124.077 120.200 0.149 0.000 2.219 174 E HA -0.300 4.109 4.350 0.098 0.000 0.198 174 E C 0.607 177.212 176.600 0.009 0.000 0.998 174 E CA 2.420 58.873 56.400 0.088 0.000 0.818 174 E CB -0.970 28.779 29.700 0.082 0.000 0.741 174 E HN 0.546 9.016 8.360 0.182 0.000 0.477 175 K N -1.877 118.485 120.400 -0.062 0.000 2.166 175 K HA -0.092 4.099 4.320 -0.214 0.000 0.201 175 K C 0.483 176.833 176.600 -0.416 0.000 1.052 175 K CA 1.354 57.460 56.287 -0.301 0.000 0.969 175 K CB 0.832 33.023 32.500 -0.516 0.000 0.761 175 K HN -0.591 7.876 8.250 0.008 -0.212 0.459 176 F N -3.652 116.315 119.950 0.029 0.000 2.668 176 F HA 0.052 4.575 4.527 -0.006 0.000 0.297 176 F C -1.186 174.585 175.800 -0.049 0.000 1.124 176 F CA -0.889 57.111 58.000 -0.000 0.000 1.353 176 F CB -0.246 38.767 39.000 0.022 0.000 0.992 176 F HN -1.000 7.262 8.300 0.073 0.082 0.524 177 K N 1.631 122.085 120.400 0.091 0.000 2.315 177 K HA -0.122 4.241 4.320 0.073 0.000 0.291 177 K C 0.248 176.821 176.600 -0.046 0.000 1.074 177 K CA 0.947 57.272 56.287 0.062 0.000 0.936 177 K CB -1.017 31.561 32.500 0.130 0.000 1.049 177 K HN -0.572 7.629 8.250 0.056 0.082 0.471 178 G N 4.162 112.830 108.800 -0.221 0.000 2.313 178 G HA2 -0.204 3.707 3.960 -0.081 0.000 0.215 178 G HA3 -0.204 3.637 3.960 -0.199 0.000 0.215 178 G C -0.960 173.839 174.900 -0.168 0.000 1.023 178 G CA 0.262 45.258 45.100 -0.174 0.000 0.626 178 G HN -0.035 7.956 8.290 -0.498 0.000 0.503 179 K N 1.626 121.967 120.400 -0.098 0.000 2.097 179 K HA -0.069 4.237 4.320 -0.024 0.000 0.205 179 K C -1.095 175.461 176.600 -0.074 0.000 1.050 179 K CA 1.271 57.546 56.287 -0.021 0.000 0.938 179 K CB 0.572 33.140 32.500 0.113 0.000 0.718 179 K HN -0.026 8.110 8.250 -0.064 0.075 0.442 180 A N -2.627 120.071 122.820 -0.203 0.000 2.273 180 A HA 0.437 4.732 4.320 -0.348 -0.183 0.320 180 A C -1.728 175.536 177.584 -0.532 0.000 1.358 180 A CA -1.634 50.178 52.037 -0.375 0.000 0.910 180 A CB 0.604 19.376 19.000 -0.380 0.000 1.159 180 A HN -0.784 7.226 8.150 -0.235 0.000 0.526 181 K N 6.847 127.021 120.400 -0.376 0.000 2.264 181 K HA 0.148 4.316 4.320 -0.254 0.000 0.277 181 K C -1.147 175.363 176.600 -0.150 0.000 1.067 181 K CA -1.263 54.885 56.287 -0.231 0.000 0.900 181 K CB 1.092 33.509 32.500 -0.138 0.000 1.124 181 K HN -0.205 7.840 8.250 -0.342 0.000 0.469 182 L N 9.776 131.019 121.223 0.032 0.000 2.312 182 L HA 0.538 5.091 4.340 -0.129 -0.291 0.287 182 L C 0.025 176.918 176.870 0.038 0.000 1.091 182 L CA -0.869 53.980 54.840 0.015 0.000 0.846 182 L CB -0.450 41.705 42.059 0.161 0.000 1.219 182 L HN -0.327 8.033 8.230 0.216 0.000 0.439 183 T N 7.333 121.888 114.554 0.002 0.000 2.913 183 T HA -0.033 4.376 4.350 0.097 0.000 0.297 183 T C -0.949 173.711 174.700 -0.067 0.000 1.029 183 T CA 0.447 62.583 62.100 0.059 0.000 1.104 183 T CB 0.808 69.798 68.868 0.204 0.000 0.964 183 T HN -0.228 8.009 8.240 -0.004 0.000 0.532 184 V N 3.331 123.266 119.914 0.035 0.000 2.407 184 V HA 0.043 4.132 4.120 -0.052 0.000 0.278 184 V C -0.270 175.820 176.094 -0.006 0.000 1.037 184 V CA 0.337 62.672 62.300 0.057 0.000 0.900 184 V CB 0.424 32.405 31.823 0.264 0.000 0.983 184 V HN 0.190 8.442 8.190 0.103 0.000 0.459 185 E N 6.211 126.353 120.200 -0.096 0.000 3.935 185 E HA 0.202 4.514 4.350 -0.062 0.000 0.226 185 E C -0.105 176.409 176.600 -0.145 0.000 1.220 185 E CA -0.686 55.614 56.400 -0.167 0.000 1.226 185 E CB 0.518 29.960 29.700 -0.431 0.000 1.237 185 E HN 0.362 8.685 8.360 -0.061 0.000 0.417 186 K N 1.612 122.050 120.400 0.064 0.000 2.211 186 K HA -0.317 4.052 4.320 0.082 0.000 0.204 186 K C 1.310 177.890 176.600 -0.034 0.000 1.047 186 K CA 3.090 59.442 56.287 0.109 0.000 0.935 186 K CB -0.139 32.509 32.500 0.246 0.000 0.728 186 K HN 0.260 8.592 8.250 0.136 0.000 0.452 187 S N -1.837 113.843 115.700 -0.032 0.000 2.370 187 S HA -0.208 4.255 4.470 -0.011 0.000 0.226 187 S C 0.899 175.451 174.600 -0.080 0.000 1.033 187 S CA 2.425 60.604 58.200 -0.035 0.000 1.011 187 S CB -0.385 62.805 63.200 -0.016 0.000 0.852 187 S HN 0.394 8.668 8.310 -0.013 0.028 0.457 188 S N -0.347 115.268 115.700 -0.142 0.000 2.554 188 S HA 0.138 4.538 4.470 -0.116 0.000 0.226 188 S C -0.714 173.708 174.600 -0.297 0.000 0.980 188 S CA -0.296 57.804 58.200 -0.166 0.000 0.939 188 S CB 1.058 64.184 63.200 -0.124 0.000 0.832 188 S HN -0.546 7.661 8.310 -0.160 0.008 0.486 189 S N 0.916 116.340 115.700 -0.460 0.000 3.614 189 S HA -0.387 3.212 4.470 -1.452 0.000 0.360 189 S C -1.585 172.460 174.600 -0.925 0.000 1.023 189 S CA 1.608 59.280 58.200 -0.881 0.000 1.114 189 S CB -1.136 61.764 63.200 -0.500 0.000 0.907 189 S HN -0.412 7.473 8.310 -0.368 0.204 0.470 190 T N 0.402 114.493 114.554 -0.771 0.000 2.848 190 T HA 0.435 4.676 4.350 -0.482 -0.181 0.285 190 T C -1.173 173.175 174.700 -0.586 0.000 0.995 190 T CA -0.108 61.654 62.100 -0.564 0.000 0.970 190 T CB 2.751 71.383 68.868 -0.393 0.000 0.976 190 T HN -0.664 7.147 8.240 -0.701 0.008 0.441 191 V N 7.086 126.798 119.914 -0.338 0.000 2.370 191 V HA 0.247 4.234 4.120 -0.430 -0.125 0.279 191 V C -1.874 174.129 176.094 -0.153 0.000 1.029 191 V CA -2.754 59.378 62.300 -0.280 0.000 0.870 191 V CB 1.813 33.555 31.823 -0.135 0.000 0.984 191 V HN 0.082 8.140 8.190 -0.220 0.000 0.451 192 Y N 9.206 129.430 120.300 -0.127 0.000 2.319 192 Y HA 0.195 4.847 4.550 -0.144 -0.188 0.328 192 Y C -1.161 174.547 175.900 -0.321 0.000 1.133 192 Y CA -1.418 56.577 58.100 -0.175 0.000 1.265 192 Y CB 0.591 38.958 38.460 -0.156 0.000 1.218 192 Y HN -0.076 7.965 8.280 -0.398 0.000 0.508 193 L N 3.681 124.695 121.223 -0.348 0.000 2.426 193 L HA 0.335 4.211 4.340 -0.773 0.000 0.255 193 L C -1.349 175.025 176.870 -0.825 0.000 1.080 193 L CA -1.228 53.097 54.840 -0.859 0.000 0.960 193 L CB 0.721 41.818 42.059 -1.603 0.000 1.326 193 L HN 0.006 7.977 8.230 -0.240 0.116 0.441 194 E N 6.641 126.516 120.200 -0.543 0.000 1.944 194 E HA 0.108 4.406 4.350 -0.324 -0.142 0.272 194 E C -1.347 175.009 176.600 -0.407 0.000 1.195 194 E CA -1.439 54.730 56.400 -0.385 0.000 0.926 194 E CB -0.661 28.903 29.700 -0.227 0.000 1.051 194 E HN -0.093 8.015 8.360 -0.420 0.000 0.404 195 F N 8.607 128.401 119.950 -0.259 0.000 2.438 195 F HA 0.142 4.524 4.527 -0.242 0.000 0.360 195 F C -0.327 175.389 175.800 -0.140 0.000 1.118 195 F CA -0.373 57.490 58.000 -0.228 0.000 1.164 195 F CB -0.192 38.656 39.000 -0.254 0.000 1.131 195 F HN 0.188 8.335 8.300 -0.255 0.000 0.527 196 S N 3.319 119.067 115.700 0.080 0.000 2.654 196 S HA 0.379 4.859 4.470 0.017 0.000 0.283 196 S C -0.588 174.038 174.600 0.043 0.000 1.180 196 S CA -0.401 57.817 58.200 0.030 0.000 1.021 196 S CB 1.671 64.865 63.200 -0.009 0.000 1.018 196 S HN -0.173 8.182 8.310 0.076 0.000 0.532 197 R N -2.327 118.186 120.500 0.021 0.000 3.109 197 R HA -0.497 3.849 4.340 0.010 0.000 0.241 197 R C -1.823 174.490 176.300 0.023 0.000 0.882 197 R CA 0.878 56.988 56.100 0.017 0.000 0.604 197 R CB -2.899 27.410 30.300 0.014 0.000 1.040 197 R HN 0.083 8.359 8.270 0.010 0.000 0.480 198 L N 0.913 122.145 121.223 0.016 0.000 2.456 198 L HA 0.110 4.594 4.340 -0.008 -0.149 0.277 198 L C 0.719 177.587 176.870 -0.004 0.000 1.124 198 L CA -0.524 54.313 54.840 -0.005 0.000 0.880 198 L CB -0.130 41.915 42.059 -0.023 0.000 1.192 198 L HN -0.512 7.728 8.230 0.017 0.000 0.463 199 T N 2.000 116.555 114.554 0.003 0.000 2.828 199 T HA 0.019 4.373 4.350 0.006 0.000 0.290 199 T C 0.572 175.272 174.700 -0.000 0.000 1.019 199 T CA -1.651 60.453 62.100 0.007 0.000 1.031 199 T CB 1.311 70.190 68.868 0.018 0.000 1.001 199 T HN -0.245 8.157 8.240 0.010 -0.155 0.531 200 S N -0.368 115.335 115.700 0.006 0.000 2.402 200 S HA -0.377 4.095 4.470 0.003 0.000 0.233 200 S C 0.801 175.410 174.600 0.015 0.000 1.030 200 S CA 3.008 61.214 58.200 0.010 0.000 1.003 200 S CB -0.148 63.063 63.200 0.017 0.000 0.813 200 S HN 0.328 8.643 8.310 0.009 0.000 0.477 201 D N -1.523 118.890 120.400 0.022 0.000 2.676 201 D HA 0.042 4.718 4.640 0.059 0.000 0.239 201 D C -0.361 175.934 176.300 -0.009 0.000 1.213 201 D CA 0.607 54.627 54.000 0.034 0.000 0.835 201 D CB -0.415 40.417 40.800 0.053 0.000 1.009 201 D HN 0.148 8.504 8.370 0.022 0.028 0.479 202 D N -1.172 119.194 120.400 -0.057 0.000 2.479 202 D HA 0.194 4.774 4.640 -0.100 0.000 0.218 202 D C -0.900 175.272 176.300 -0.212 0.000 1.177 202 D CA -0.581 53.348 54.000 -0.117 0.000 0.830 202 D CB 0.947 41.678 40.800 -0.114 0.000 1.014 202 D HN -0.779 7.459 8.370 -0.046 0.104 0.503 203 S N 2.640 118.197 115.700 -0.239 0.000 2.437 203 S HA 0.278 4.850 4.470 -0.251 -0.253 0.304 203 S C -1.001 173.307 174.600 -0.487 0.000 1.167 203 S CA 1.366 59.374 58.200 -0.321 0.000 1.106 203 S CB -0.255 62.789 63.200 -0.259 0.000 1.099 203 S HN -0.515 7.625 8.310 -0.183 0.060 0.524 204 A N 5.193 127.712 122.820 -0.502 0.000 2.593 204 A HA 0.415 4.609 4.320 -0.416 -0.124 0.290 204 A C -2.475 174.735 177.584 -0.623 0.000 1.126 204 A CA -1.169 50.543 52.037 -0.541 0.000 0.695 204 A CB 3.494 22.165 19.000 -0.548 0.000 1.290 204 A HN -0.168 7.676 8.150 -0.510 0.000 0.414 205 V N 0.454 120.126 119.914 -0.404 0.000 2.304 205 V HA 0.560 4.656 4.120 -0.359 -0.192 0.269 205 V C -0.131 175.805 176.094 -0.263 0.000 1.036 205 V CA -1.566 60.549 62.300 -0.308 0.000 0.840 205 V CB -0.971 30.822 31.823 -0.050 0.000 1.036 205 V HN -0.162 7.752 8.190 -0.263 0.118 0.466 206 Y N 7.885 128.156 120.300 -0.050 0.000 2.336 206 Y HA 0.295 5.290 4.550 0.283 -0.275 0.331 206 Y C -0.714 175.175 175.900 -0.018 0.000 1.211 206 Y CA -1.047 57.147 58.100 0.157 0.000 1.346 206 Y CB 1.252 39.903 38.460 0.317 0.000 1.271 206 Y HN -0.169 7.893 8.280 -0.363 0.000 0.538 207 Y N -2.502 118.150 120.300 0.586 0.000 2.330 207 Y HA 0.189 5.034 4.550 0.315 -0.106 0.324 207 Y C -0.403 175.499 175.900 0.003 0.000 1.093 207 Y CA -0.838 57.484 58.100 0.370 0.000 1.103 207 Y CB 3.088 41.902 38.460 0.589 0.000 1.183 207 Y HN -0.233 8.526 8.280 0.798 0.000 0.433 208 c N 2.135 120.547 118.600 -0.314 0.000 2.484 208 c HA 0.569 4.677 4.570 -1.160 -0.234 0.494 208 c C -0.543 173.284 174.090 -0.438 0.000 1.052 208 c CA -3.190 52.583 56.329 -0.927 0.000 1.307 208 c CB -2.220 39.364 42.510 -1.544 0.000 1.464 208 c HN 0.028 8.350 8.230 -0.150 -0.182 0.564 209 A N 4.331 126.892 122.820 -0.432 0.000 2.304 209 A HA 0.738 5.094 4.320 -0.300 -0.216 0.301 209 A C -1.153 176.222 177.584 -0.348 0.000 1.132 209 A CA -1.771 49.931 52.037 -0.559 0.000 0.819 209 A CB 2.167 20.165 19.000 -1.669 0.000 1.094 209 A HN -0.459 7.388 8.150 -0.436 0.041 0.492 210 I N -2.354 118.139 120.570 -0.129 0.000 3.108 210 I HA 0.516 4.777 4.170 0.152 0.000 0.312 210 I C -1.812 174.386 176.117 0.135 0.000 1.095 210 I CA -3.064 58.308 61.300 0.120 0.000 1.000 210 I CB 3.453 41.645 38.000 0.321 0.000 1.229 210 I HN -0.252 7.912 8.210 -0.077 0.000 0.454 211 H N 2.125 121.258 119.070 0.105 0.000 2.640 211 H HA 0.255 5.045 4.556 0.142 -0.149 0.220 211 H C -0.302 175.127 175.328 0.169 0.000 1.852 211 H CA -1.311 54.806 56.048 0.114 0.000 1.275 211 H CB -2.235 27.545 29.762 0.029 0.000 1.675 211 H HN 0.544 9.157 8.280 0.556 0.000 0.523 212 Y N 0.898 121.333 120.300 0.224 0.000 2.114 212 Y HA -0.361 4.477 4.550 0.479 0.000 0.284 212 Y C 0.732 176.734 175.900 0.170 0.000 1.143 212 Y CA 2.608 60.814 58.100 0.176 0.000 1.135 212 Y CB 0.443 38.669 38.460 -0.391 0.000 0.980 212 Y HN -0.651 7.817 8.280 0.426 0.068 0.499 213 G N -3.156 105.890 108.800 0.409 0.000 2.658 213 G HA2 -0.078 4.076 3.960 0.323 0.000 0.217 213 G HA3 -0.078 4.061 3.960 0.298 0.000 0.217 213 G C -0.605 174.419 174.900 0.207 0.000 1.319 213 G CA 0.024 45.308 45.100 0.307 0.000 0.885 213 G HN -0.226 8.471 8.290 0.469 -0.125 0.553 214 S N 1.712 117.544 115.700 0.219 0.000 2.632 214 S HA 0.001 4.590 4.470 0.198 0.000 0.271 214 S C -0.426 174.328 174.600 0.258 0.000 1.260 214 S CA -0.208 58.132 58.200 0.232 0.000 1.010 214 S CB 2.179 65.530 63.200 0.252 0.000 0.965 214 S HN -0.657 7.992 8.310 0.232 -0.199 0.534 215 A N 2.076 125.027 122.820 0.218 0.000 2.579 215 A HA 0.164 4.517 4.320 0.055 0.000 0.273 215 A C -1.058 176.464 177.584 -0.103 0.000 1.363 215 A CA 0.259 52.306 52.037 0.017 0.000 0.953 215 A CB -0.948 17.955 19.000 -0.162 0.000 1.034 215 A HN 0.487 8.797 8.150 0.268 0.000 0.536 216 Y N -2.558 117.876 120.300 0.224 0.000 2.769 216 Y HA 0.055 4.680 4.550 0.125 0.000 0.266 216 Y C -0.491 175.577 175.900 0.279 0.000 1.091 216 Y CA 0.652 58.864 58.100 0.187 0.000 1.272 216 Y CB 1.764 40.278 38.460 0.090 0.000 1.469 216 Y HN -0.544 7.925 8.280 0.485 0.102 0.475 217 A N -3.116 119.875 122.820 0.286 0.000 2.437 217 A HA 0.446 4.691 4.320 -0.125 0.000 0.288 217 A C -2.079 175.186 177.584 -0.532 0.000 1.201 217 A CA -2.007 49.973 52.037 -0.095 0.000 0.795 217 A CB 2.444 21.486 19.000 0.071 0.000 1.359 217 A HN -0.866 7.476 8.150 0.321 0.000 0.435 218 M N -1.920 117.371 119.600 -0.515 0.000 2.188 218 M HA 0.218 4.490 4.480 -0.490 -0.086 0.357 218 M C 0.184 176.500 176.300 0.027 0.000 1.204 218 M CA -0.394 54.637 55.300 -0.448 0.000 1.095 218 M CB 0.803 32.932 32.600 -0.784 0.000 1.604 218 M HN 0.112 8.220 8.290 -0.303 0.000 0.464 219 D N 4.234 124.732 120.400 0.164 0.000 2.431 219 D HA 0.103 4.919 4.640 0.293 0.000 0.235 219 D C 0.326 176.820 176.300 0.325 0.000 0.980 219 D CA 2.115 56.299 54.000 0.305 0.000 0.912 219 D CB 1.366 42.383 40.800 0.362 0.000 1.056 219 D HN 0.255 8.727 8.370 0.169 0.000 0.494 220 Y N -0.088 120.285 120.300 0.122 0.000 2.518 220 Y HA 0.146 4.799 4.550 0.172 0.000 0.344 220 Y C -1.003 174.960 175.900 0.104 0.000 0.982 220 Y CA -1.114 57.062 58.100 0.126 0.000 1.234 220 Y CB -1.329 37.152 38.460 0.034 0.000 1.114 220 Y HN -0.841 7.808 8.280 0.615 0.000 0.515 221 W N 3.301 124.668 121.300 0.112 0.000 2.260 221 W HA 0.126 4.856 4.660 0.116 0.000 0.366 221 W C -0.251 176.363 176.519 0.157 0.000 1.315 221 W CA -0.285 57.126 57.345 0.109 0.000 1.458 221 W CB 1.813 31.280 29.460 0.011 0.000 1.255 221 W HN -0.427 8.072 8.180 0.532 0.000 0.671 222 G N -2.994 106.104 108.800 0.497 0.000 2.634 222 G HA2 -0.104 4.031 3.960 0.292 0.000 0.255 222 G HA3 -0.104 4.117 3.960 0.193 -0.145 0.255 222 G C -0.484 174.630 174.900 0.355 0.000 1.205 222 G CA -0.501 44.800 45.100 0.335 0.000 0.884 222 G HN 0.006 8.689 8.290 0.655 0.000 0.549 223 Q N 0.115 120.039 119.800 0.207 0.000 2.247 223 Q HA -0.067 4.386 4.340 0.188 0.000 0.234 223 Q C -0.465 175.621 176.000 0.143 0.000 0.899 223 Q CA -0.208 55.695 55.803 0.167 0.000 0.951 223 Q CB -0.400 28.402 28.738 0.107 0.000 1.057 223 Q HN -0.147 8.216 8.270 0.154 0.000 0.444 224 G N 0.226 109.120 108.800 0.156 0.000 3.396 224 G HA2 -0.265 3.747 3.960 0.086 0.000 0.682 224 G HA3 -0.265 3.564 3.960 -0.218 0.000 0.682 224 G C -1.152 173.699 174.900 -0.082 0.000 0.924 224 G CA 0.144 45.239 45.100 -0.009 0.000 0.770 224 G HN -0.038 8.308 8.290 0.274 0.109 0.484 225 T N -0.595 113.831 114.554 -0.212 0.000 3.032 225 T HA 0.195 4.536 4.350 -0.014 0.000 0.312 225 T C -2.103 172.542 174.700 -0.091 0.000 1.078 225 T CA -0.974 61.092 62.100 -0.058 0.000 1.028 225 T CB 2.952 71.866 68.868 0.078 0.000 1.091 225 T HN -0.341 7.603 8.240 -0.493 0.000 0.457 226 S N 3.900 119.572 115.700 -0.046 0.000 2.547 226 S HA 0.732 5.273 4.470 -0.204 -0.194 0.281 226 S C -0.983 173.589 174.600 -0.047 0.000 1.118 226 S CA -0.637 57.502 58.200 -0.102 0.000 0.947 226 S CB 3.710 66.852 63.200 -0.097 0.000 1.053 226 S HN 0.033 8.337 8.310 -0.010 0.000 0.482 227 V N 2.639 122.503 119.914 -0.083 0.000 2.357 227 V HA 0.661 4.931 4.120 0.009 -0.145 0.284 227 V C -1.102 174.951 176.094 -0.068 0.000 1.018 227 V CA -2.216 60.071 62.300 -0.021 0.000 0.841 227 V CB 0.681 32.549 31.823 0.074 0.000 0.991 227 V HN 0.071 8.132 8.190 -0.214 0.000 0.437 228 T N 9.545 124.077 114.554 -0.036 0.000 2.875 228 T HA 0.169 4.488 4.350 -0.051 0.000 0.284 228 T C -0.903 173.785 174.700 -0.019 0.000 0.995 228 T CA -0.312 61.769 62.100 -0.032 0.000 1.060 228 T CB 1.513 70.374 68.868 -0.012 0.000 0.967 228 T HN -0.150 8.079 8.240 -0.017 0.000 0.476 229 V N 4.683 124.588 119.914 -0.015 0.000 2.439 229 V HA 0.569 4.956 4.120 -0.009 -0.272 0.282 229 V C 0.636 176.732 176.094 0.003 0.000 1.039 229 V CA -2.422 59.874 62.300 -0.007 0.000 0.913 229 V CB 0.295 32.114 31.823 -0.007 0.000 0.983 229 V HN -0.366 7.815 8.190 -0.014 0.000 0.460 230 S N 7.433 123.134 115.700 0.002 0.000 2.399 230 S HA -0.223 4.250 4.470 0.005 0.000 0.231 230 S C 0.172 174.776 174.600 0.006 0.000 1.022 230 S CA 2.370 60.572 58.200 0.004 0.000 0.983 230 S CB 0.705 63.906 63.200 0.002 0.000 0.803 230 S HN 0.419 8.729 8.310 -0.000 0.000 0.480 231 S N 0.000 115.704 115.700 0.007 0.000 2.498 231 S HA 0.000 4.476 4.470 0.009 0.000 0.327 231 S CA 0.000 58.205 58.200 0.008 0.000 1.107 231 S CB 0.000 63.203 63.200 0.005 0.000 0.593 231 S HN 0.000 8.292 8.310 0.005 0.021 0.517