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 2dha_1_A DATA FIRST_RESID 143 DATA SEQUENCE GSSGSSGGGT SNEVAQFLSK ENQVIVRMRG LPFTATAEEV VAFFGQHCPI DATA SEQUENCE TGGKEGILFV TYPDGRPTGD AFVLFACEEY AQNALRKHKD LLGKRYIELF DATA SEQUENCE RSTAAEVQQV LNRFSSASGP SSG 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 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 143 G C 0.000 174.904 174.900 0.007 0.000 0.946 143 G CA 0.000 45.104 45.100 0.006 0.000 0.502 144 S N 3.876 119.580 115.700 0.008 0.000 2.449 144 S HA 0.239 4.714 4.470 0.008 0.000 0.310 144 S C -0.212 174.394 174.600 0.010 0.000 1.096 144 S CA -0.565 57.640 58.200 0.009 0.000 1.095 144 S CB 1.393 64.598 63.200 0.009 0.000 1.007 144 S HN -0.016 8.299 8.310 0.008 0.000 0.474 145 S N 4.256 119.962 115.700 0.010 0.000 2.617 145 S HA 0.103 4.579 4.470 0.011 0.000 0.269 145 S C 0.433 175.040 174.600 0.012 0.000 1.292 145 S CA 0.516 58.722 58.200 0.011 0.000 1.010 145 S CB 0.586 63.792 63.200 0.010 0.000 0.944 145 S HN 0.176 8.492 8.310 0.009 0.000 0.536 146 G N 2.935 111.744 108.800 0.014 0.000 3.611 146 G HA2 0.173 4.143 3.960 0.016 0.000 0.207 146 G HA3 0.173 4.143 3.960 0.017 0.000 0.207 146 G C -0.146 174.765 174.900 0.019 0.000 1.548 146 G CA 0.791 45.901 45.100 0.016 0.000 0.855 146 G HN 0.508 8.806 8.290 0.014 0.000 0.804 147 S N 1.113 116.824 115.700 0.019 0.000 2.356 147 S HA -0.201 4.284 4.470 0.025 0.000 0.223 147 S C 0.930 175.543 174.600 0.021 0.000 1.032 147 S CA 1.591 59.804 58.200 0.022 0.000 1.005 147 S CB 0.118 63.330 63.200 0.021 0.000 0.867 147 S HN 0.017 8.338 8.310 0.017 0.000 0.449 148 S N 2.761 118.471 115.700 0.017 0.000 2.520 148 S HA 0.145 4.625 4.470 0.017 0.000 0.324 148 S C -1.038 173.571 174.600 0.014 0.000 1.069 148 S CA 0.135 58.344 58.200 0.015 0.000 1.121 148 S CB 0.622 63.830 63.200 0.013 0.000 0.971 148 S HN -0.015 8.304 8.310 0.016 0.000 0.463 149 G N 3.713 112.521 108.800 0.014 0.000 2.618 149 G HA2 -0.085 3.882 3.960 0.011 0.000 0.234 149 G HA3 -0.085 3.882 3.960 0.011 0.000 0.234 149 G C -1.278 173.629 174.900 0.013 0.000 2.826 149 G CA 0.132 45.239 45.100 0.012 0.000 0.836 149 G HN 0.358 8.657 8.290 0.015 0.000 0.498 150 G N -1.235 107.573 108.800 0.013 0.000 3.269 150 G HA2 -0.187 3.780 3.960 0.012 0.000 0.668 150 G HA3 -0.187 3.780 3.960 0.012 0.000 0.668 150 G C 0.265 175.175 174.900 0.016 0.000 1.100 150 G CA -0.860 44.248 45.100 0.013 0.000 0.940 150 G HN -0.295 8.003 8.290 0.013 0.000 0.438 151 G N 2.762 111.572 108.800 0.017 0.000 2.821 151 G HA2 -0.008 3.967 3.960 0.024 0.000 0.289 151 G HA3 -0.008 3.967 3.960 0.025 0.000 0.289 151 G C -1.766 173.143 174.900 0.015 0.000 0.771 151 G CA 0.214 45.326 45.100 0.021 0.000 1.908 151 G HN 0.178 8.478 8.290 0.016 0.000 0.539 152 T N 3.436 118.000 114.554 0.016 0.000 3.293 152 T HA 0.236 4.590 4.350 0.008 0.000 0.320 152 T C -0.889 173.822 174.700 0.018 0.000 0.995 152 T CA -1.028 61.080 62.100 0.013 0.000 1.041 152 T CB 2.822 71.699 68.868 0.014 0.000 1.058 152 T HN -0.596 7.624 8.240 0.018 0.030 0.453 153 S N 3.685 119.395 115.700 0.017 0.000 2.655 153 S HA 0.079 4.562 4.470 0.022 0.000 0.265 153 S C 1.091 175.707 174.600 0.026 0.000 1.240 153 S CA -1.172 57.041 58.200 0.021 0.000 0.986 153 S CB 1.484 64.696 63.200 0.020 0.000 0.985 153 S HN 0.058 8.375 8.310 0.012 0.000 0.562 154 N N 2.538 121.254 118.700 0.027 0.000 2.120 154 N HA -0.331 4.427 4.740 0.030 0.000 0.188 154 N C 2.041 177.575 175.510 0.041 0.000 1.024 154 N CA 3.407 56.475 53.050 0.031 0.000 0.852 154 N CB -0.097 38.406 38.487 0.027 0.000 1.003 154 N HN 0.432 8.827 8.380 0.025 0.000 0.424 155 E N 0.006 120.231 120.200 0.042 0.000 2.077 155 E HA -0.256 4.131 4.350 0.063 0.000 0.193 155 E C 2.078 178.727 176.600 0.082 0.000 0.989 155 E CA 3.189 59.623 56.400 0.058 0.000 0.800 155 E CB -0.249 29.480 29.700 0.048 0.000 0.746 155 E HN 0.362 8.742 8.360 0.034 0.000 0.452 156 V N 0.187 120.134 119.914 0.055 0.000 2.287 156 V HA -0.437 3.724 4.120 0.070 0.000 0.248 156 V C 1.616 177.785 176.094 0.124 0.000 1.053 156 V CA 2.913 65.253 62.300 0.067 0.000 1.027 156 V CB -0.546 31.279 31.823 0.003 0.000 0.646 156 V HN -0.343 7.866 8.190 0.033 0.000 0.447 157 A N -1.174 121.691 122.820 0.076 0.000 1.894 157 A HA -0.554 3.800 4.320 0.056 0.000 0.220 157 A C 2.306 179.936 177.584 0.078 0.000 1.237 157 A CA 3.371 55.447 52.037 0.065 0.000 0.660 157 A CB -1.041 17.985 19.000 0.043 0.000 0.835 157 A HN -0.045 8.139 8.150 0.056 0.000 0.461 158 Q N -2.500 117.350 119.800 0.084 0.000 2.084 158 Q HA -0.379 3.984 4.340 0.039 0.000 0.202 158 Q C 2.478 178.529 176.000 0.085 0.000 0.978 158 Q CA 2.648 58.493 55.803 0.069 0.000 0.844 158 Q CB -0.022 28.756 28.738 0.067 0.000 0.898 158 Q HN -0.395 7.924 8.270 0.082 0.000 0.426 159 F N -0.111 119.835 119.950 -0.006 0.000 2.126 159 F HA -0.289 4.233 4.527 -0.009 0.000 0.299 159 F C 1.354 177.139 175.800 -0.026 0.000 1.096 159 F CA 2.936 60.928 58.000 -0.012 0.000 1.255 159 F CB -0.040 38.956 39.000 -0.008 0.000 0.997 159 F HN -0.932 7.443 8.300 0.270 0.087 0.479 160 L N -4.729 116.605 121.223 0.185 0.000 2.446 160 L HA -0.101 4.257 4.340 0.029 0.000 0.219 160 L C 0.916 177.783 176.870 -0.005 0.000 1.116 160 L CA 0.854 55.740 54.840 0.075 0.000 0.844 160 L CB 0.160 42.280 42.059 0.103 0.000 0.970 160 L HN 0.195 8.477 8.230 0.236 0.090 0.457 161 S N -2.276 113.424 115.700 0.001 0.000 2.442 161 S HA -0.227 4.240 4.470 -0.005 0.000 0.236 161 S C 0.219 174.795 174.600 -0.040 0.000 1.007 161 S CA 2.065 60.258 58.200 -0.012 0.000 0.965 161 S CB 0.196 63.396 63.200 0.001 0.000 0.773 161 S HN -0.100 7.987 8.310 0.031 0.241 0.504 162 K N 1.301 121.652 120.400 -0.083 0.000 2.378 162 K HA -0.109 4.169 4.320 -0.071 0.000 0.288 162 K C -0.212 176.339 176.600 -0.082 0.000 1.057 162 K CA -0.494 55.733 56.287 -0.099 0.000 0.971 162 K CB -0.626 31.771 32.500 -0.171 0.000 0.975 162 K HN -0.788 7.354 8.250 -0.107 0.044 0.475 163 E N 3.568 123.737 120.200 -0.052 0.000 2.250 163 E HA 0.030 4.356 4.350 -0.040 0.000 0.269 163 E C -0.455 176.126 176.600 -0.032 0.000 1.018 163 E CA -0.118 56.259 56.400 -0.038 0.000 0.873 163 E CB 1.580 31.265 29.700 -0.024 0.000 1.134 163 E HN 0.088 8.421 8.360 -0.045 0.000 0.403 164 N N -2.224 116.462 118.700 -0.024 0.000 2.756 164 N HA -0.256 4.477 4.740 -0.012 0.000 0.248 164 N C -1.434 174.070 175.510 -0.010 0.000 1.062 164 N CA 0.918 53.960 53.050 -0.015 0.000 0.696 164 N CB -1.042 37.438 38.487 -0.011 0.000 0.946 164 N HN 0.237 8.603 8.380 -0.023 0.000 0.548 165 Q N -4.763 115.027 119.800 -0.017 0.000 2.397 165 Q HA 0.485 5.182 4.340 0.028 -0.340 0.275 165 Q C -0.837 175.175 176.000 0.021 0.000 1.090 165 Q CA -1.697 54.103 55.803 -0.004 0.000 0.809 165 Q CB 4.303 33.000 28.738 -0.067 0.000 1.362 165 Q HN -0.371 7.884 8.270 -0.025 0.000 0.431 166 V N 3.745 123.710 119.914 0.085 0.000 2.318 166 V HA 0.081 4.233 4.120 0.053 0.000 0.271 166 V C -1.027 175.173 176.094 0.176 0.000 1.030 166 V CA -0.405 61.952 62.300 0.095 0.000 0.844 166 V CB 0.280 32.136 31.823 0.056 0.000 1.015 166 V HN 0.563 8.727 8.190 0.137 0.109 0.460 167 I N 6.549 127.198 120.570 0.131 0.000 2.575 167 I HA 0.129 4.698 4.170 0.243 -0.253 0.285 167 I C -0.454 175.809 176.117 0.244 0.000 1.085 167 I CA -0.434 60.992 61.300 0.209 0.000 1.403 167 I CB 1.133 39.242 38.000 0.182 0.000 1.409 167 I HN -0.059 8.200 8.210 0.082 0.000 0.557 168 V N 5.233 125.340 119.914 0.322 0.000 2.487 168 V HA 0.282 4.695 4.120 0.181 -0.184 0.298 168 V C -1.754 174.508 176.094 0.280 0.000 1.028 168 V CA -1.434 61.006 62.300 0.234 0.000 0.860 168 V CB 2.431 34.337 31.823 0.138 0.000 0.991 168 V HN 0.216 8.636 8.190 0.383 0.000 0.427 169 R N 8.296 128.954 120.500 0.262 0.000 2.220 169 R HA 0.269 4.733 4.340 -0.045 -0.150 0.340 169 R C -1.097 175.208 176.300 0.008 0.000 1.076 169 R CA -1.102 55.081 56.100 0.138 0.000 0.920 169 R CB 0.731 31.206 30.300 0.291 0.000 1.062 169 R HN 0.736 9.062 8.270 0.262 0.102 0.469 170 M N 7.365 126.847 119.600 -0.196 0.000 2.144 170 M HA 0.163 4.582 4.480 -0.101 0.000 0.356 170 M C -1.115 175.073 176.300 -0.187 0.000 1.217 170 M CA 0.334 55.530 55.300 -0.173 0.000 1.087 170 M CB 1.596 34.061 32.600 -0.225 0.000 1.609 170 M HN 0.037 8.003 8.290 -0.368 0.104 0.467 171 R N 2.499 122.962 120.500 -0.062 0.000 2.686 171 R HA 0.314 4.594 4.340 -0.101 0.000 0.286 171 R C -0.256 176.028 176.300 -0.026 0.000 0.969 171 R CA -0.924 55.161 56.100 -0.026 0.000 0.898 171 R CB 3.283 33.648 30.300 0.110 0.000 1.183 171 R HN 0.349 8.601 8.270 -0.030 0.000 0.456 172 G N 1.554 110.327 108.800 -0.045 0.000 2.291 172 G HA2 -0.365 3.558 3.960 -0.063 0.000 0.271 172 G HA3 -0.365 3.582 3.960 -0.023 0.000 0.271 172 G C -0.952 173.878 174.900 -0.117 0.000 1.099 172 G CA -0.098 44.966 45.100 -0.059 0.000 0.919 172 G HN 0.469 8.728 8.290 -0.052 0.000 0.496 173 L N 0.471 121.611 121.223 -0.139 0.000 2.292 173 L HA 0.289 4.543 4.340 -0.143 0.000 0.284 173 L C -1.793 174.954 176.870 -0.205 0.000 1.065 173 L CA -2.903 51.854 54.840 -0.139 0.000 0.806 173 L CB 0.701 42.711 42.059 -0.083 0.000 1.175 173 L HN -0.883 7.273 8.230 -0.123 0.000 0.431 174 P HA -0.133 4.011 4.420 -0.459 0.000 0.261 174 P C 0.262 177.456 177.300 -0.177 0.000 1.173 174 P CA 0.270 63.208 63.100 -0.271 0.000 0.760 174 P CB 0.542 32.164 31.700 -0.129 0.000 0.783 175 F N 1.123 121.083 119.950 0.016 0.000 2.346 175 F HA -0.227 4.310 4.527 0.016 0.000 0.301 175 F C 0.898 176.690 175.800 -0.013 0.000 1.070 175 F CA 2.275 60.280 58.000 0.010 0.000 1.407 175 F CB -0.845 38.163 39.000 0.013 0.000 1.072 175 F HN 0.263 8.090 8.300 -0.789 0.000 0.543 176 T N -6.581 108.040 114.554 0.112 0.000 3.037 176 T HA -0.025 4.352 4.350 0.046 0.000 0.252 176 T C -0.261 174.437 174.700 -0.004 0.000 1.073 176 T CA -0.332 61.795 62.100 0.045 0.000 1.091 176 T CB 0.193 69.082 68.868 0.035 0.000 0.935 176 T HN -0.377 7.839 8.240 0.063 0.062 0.488 177 A N 3.188 126.009 122.820 0.003 0.000 2.524 177 A HA -0.170 4.155 4.320 0.008 0.000 0.250 177 A C -1.044 176.527 177.584 -0.022 0.000 1.078 177 A CA 1.022 53.070 52.037 0.019 0.000 0.761 177 A CB 0.297 19.325 19.000 0.046 0.000 1.012 177 A HN -0.393 7.617 8.150 0.002 0.141 0.500 178 T N -1.813 112.694 114.554 -0.079 0.000 2.858 178 T HA 0.268 4.059 4.350 -0.932 0.000 0.285 178 T C 0.210 174.892 174.700 -0.031 0.000 1.052 178 T CA -2.609 59.275 62.100 -0.360 0.000 1.009 178 T CB 2.394 71.082 68.868 -0.300 0.000 1.241 178 T HN -0.808 7.421 8.240 -0.019 0.000 0.542 179 A N 0.480 123.233 122.820 -0.112 0.000 1.927 179 A HA -0.383 4.335 4.320 0.662 0.000 0.220 179 A C 2.086 179.768 177.584 0.163 0.000 1.185 179 A CA 3.605 55.817 52.037 0.291 0.000 0.639 179 A CB -1.169 17.951 19.000 0.201 0.000 0.820 179 A HN 0.565 8.402 8.150 -0.521 0.000 0.451 180 E N -2.447 117.789 120.200 0.060 0.000 2.085 180 E HA -0.353 4.026 4.350 0.049 0.000 0.194 180 E C 2.782 179.418 176.600 0.060 0.000 0.994 180 E CA 3.368 59.794 56.400 0.044 0.000 0.801 180 E CB -0.578 29.127 29.700 0.008 0.000 0.743 180 E HN 0.496 8.849 8.360 0.002 0.009 0.453 181 E N -1.072 119.168 120.200 0.067 0.000 2.077 181 E HA -0.236 4.142 4.350 0.047 0.000 0.193 181 E C 2.660 179.322 176.600 0.103 0.000 0.989 181 E CA 2.570 59.012 56.400 0.070 0.000 0.800 181 E CB -0.468 29.269 29.700 0.062 0.000 0.746 181 E HN -0.456 7.832 8.360 0.055 0.104 0.452 182 V N 0.776 120.774 119.914 0.140 0.000 2.270 182 V HA -0.467 3.672 4.120 0.031 0.000 0.245 182 V C 1.813 178.020 176.094 0.188 0.000 1.043 182 V CA 3.297 65.681 62.300 0.139 0.000 1.014 182 V CB -0.569 31.366 31.823 0.186 0.000 0.645 182 V HN -0.444 7.782 8.190 0.192 0.079 0.447 183 V N -0.294 119.711 119.914 0.153 0.000 2.257 183 V HA -0.728 3.462 4.120 0.115 0.000 0.257 183 V C 2.131 178.284 176.094 0.098 0.000 1.077 183 V CA 4.516 66.883 62.300 0.112 0.000 1.063 183 V CB -0.588 31.276 31.823 0.067 0.000 0.664 183 V HN 0.015 8.295 8.190 0.149 0.000 0.450 184 A N -1.939 120.921 122.820 0.067 0.000 1.872 184 A HA -0.259 4.062 4.320 0.003 0.000 0.214 184 A C 1.649 179.230 177.584 -0.006 0.000 1.187 184 A CA 2.673 54.720 52.037 0.017 0.000 0.614 184 A CB -0.691 18.304 19.000 -0.008 0.000 0.826 184 A HN -0.750 7.443 8.150 0.069 -0.002 0.442 185 F N 0.447 120.288 119.950 -0.182 0.000 2.039 185 F HA -0.536 3.803 4.527 -0.314 0.000 0.296 185 F C 1.132 176.690 175.800 -0.405 0.000 1.119 185 F CA 4.138 61.904 58.000 -0.390 0.000 1.211 185 F CB 0.125 38.732 39.000 -0.655 0.000 0.956 185 F HN -0.524 7.790 8.300 0.124 0.060 0.496 186 F N -6.198 113.967 119.950 0.358 0.000 2.619 186 F HA -0.014 4.638 4.527 0.209 0.000 0.293 186 F C 2.167 178.013 175.800 0.077 0.000 1.119 186 F CA 1.223 59.376 58.000 0.256 0.000 1.445 186 F CB -0.527 38.707 39.000 0.390 0.000 1.119 186 F HN -0.421 8.011 8.300 0.220 0.000 0.573 187 G N -0.183 108.717 108.800 0.167 0.000 2.532 187 G HA2 -0.409 3.572 3.960 0.035 0.000 0.222 187 G HA3 -0.409 3.655 3.960 0.024 -0.089 0.222 187 G C 0.955 175.845 174.900 -0.017 0.000 1.102 187 G CA 1.621 46.749 45.100 0.047 0.000 0.742 187 G HN -0.113 8.081 8.290 0.176 0.202 0.577 188 Q N -0.112 119.645 119.800 -0.070 0.000 1.927 188 Q HA -0.287 3.924 4.340 -0.215 0.000 0.210 188 Q C 1.682 177.562 176.000 -0.200 0.000 1.001 188 Q CA 2.327 57.998 55.803 -0.219 0.000 0.862 188 Q CB -0.165 28.367 28.738 -0.344 0.000 0.934 188 Q HN -0.545 7.639 8.270 -0.059 0.051 0.420 189 H N -6.408 112.691 119.070 0.048 0.000 3.058 189 H HA 0.143 4.731 4.556 0.053 0.000 0.258 189 H C -0.280 175.102 175.328 0.090 0.000 1.015 189 H CA 0.209 56.301 56.048 0.072 0.000 1.210 189 H CB 2.765 32.580 29.762 0.088 0.000 1.481 189 H HN -0.146 8.142 8.280 0.014 0.000 0.492 190 C N 1.383 120.821 119.300 0.231 0.000 2.439 190 C HA 0.287 4.787 4.460 0.066 0.000 0.298 190 C C -2.095 172.944 174.990 0.081 0.000 1.094 190 C CA -3.700 55.447 59.018 0.216 0.000 1.609 190 C CB -0.275 27.756 27.740 0.485 0.000 1.723 190 C HN -0.206 8.166 8.230 0.238 0.000 0.423 191 P HA 0.027 4.382 4.420 -0.108 0.000 0.271 191 P C -1.405 175.719 177.300 -0.294 0.000 1.216 191 P CA -0.702 62.240 63.100 -0.264 0.000 0.776 191 P CB 0.937 32.429 31.700 -0.347 0.000 0.881 192 I N 1.442 121.863 120.570 -0.248 0.000 2.440 192 I HA 0.190 4.113 4.170 -0.611 -0.120 0.294 192 I C 1.117 177.104 176.117 -0.216 0.000 0.995 192 I CA -1.067 60.009 61.300 -0.373 0.000 1.306 192 I CB 1.668 39.464 38.000 -0.341 0.000 1.407 192 I HN 0.253 8.375 8.210 -0.147 0.000 0.501 193 T N 8.620 123.048 114.554 -0.210 0.000 2.840 193 T HA -0.146 4.158 4.350 -0.077 0.000 0.276 193 T C 0.285 174.925 174.700 -0.100 0.000 0.912 193 T CA 1.457 63.486 62.100 -0.117 0.000 1.116 193 T CB -1.557 67.249 68.868 -0.104 0.000 0.895 193 T HN 0.258 8.321 8.240 -0.294 0.000 0.570 194 G N 5.216 113.977 108.800 -0.065 0.000 2.176 194 G HA2 -0.366 3.579 3.960 -0.025 0.000 0.232 194 G HA3 -0.366 3.572 3.960 -0.036 0.000 0.232 194 G C 0.169 175.055 174.900 -0.024 0.000 0.986 194 G CA -0.202 44.876 45.100 -0.037 0.000 0.643 194 G HN -0.104 8.150 8.290 -0.060 0.000 0.522 195 G N 0.654 109.429 108.800 -0.042 0.000 2.660 195 G HA2 -0.499 3.445 3.960 -0.027 0.000 0.321 195 G HA3 -0.499 3.460 3.960 -0.001 0.000 0.321 195 G C -0.158 174.759 174.900 0.029 0.000 1.246 195 G CA 0.906 45.999 45.100 -0.012 0.000 1.000 195 G HN -0.557 7.498 8.290 -0.076 0.190 0.550 196 K N 3.012 123.441 120.400 0.049 0.000 2.228 196 K HA -0.333 4.056 4.320 0.116 0.000 0.205 196 K C 2.038 178.693 176.600 0.091 0.000 1.045 196 K CA 2.544 58.880 56.287 0.080 0.000 0.931 196 K CB -0.451 32.083 32.500 0.057 0.000 0.727 196 K HN 0.263 8.534 8.250 0.036 0.000 0.458 197 E N -2.138 118.098 120.200 0.060 0.000 2.230 197 E HA -0.039 4.362 4.350 0.085 0.000 0.192 197 E C 1.313 177.965 176.600 0.086 0.000 0.987 197 E CA 1.278 57.718 56.400 0.067 0.000 0.841 197 E CB 0.159 29.878 29.700 0.032 0.000 0.783 197 E HN -0.045 8.206 8.360 0.037 0.132 0.481 198 G N -0.325 108.500 108.800 0.041 0.000 3.782 198 G HA2 0.194 4.134 3.960 -0.033 0.000 0.288 198 G HA3 0.194 4.241 3.960 -0.103 -0.149 0.288 198 G C -2.467 172.511 174.900 0.130 0.000 1.300 198 G CA -0.005 45.094 45.100 -0.002 0.000 1.261 198 G HN 0.075 8.156 8.290 0.020 0.221 0.591 199 I N -1.210 119.521 120.570 0.269 0.000 2.722 199 I HA 0.497 4.978 4.170 0.284 -0.141 0.295 199 I C -1.593 174.657 176.117 0.222 0.000 1.161 199 I CA -1.083 60.371 61.300 0.256 0.000 1.032 199 I CB 4.523 42.636 38.000 0.188 0.000 1.244 199 I HN -1.025 7.243 8.210 0.256 0.095 0.421 200 L N 5.593 126.804 121.223 -0.020 0.000 2.441 200 L HA 0.489 4.852 4.340 0.039 0.000 0.270 200 L C -2.370 174.378 176.870 -0.203 0.000 0.973 200 L CA -0.690 54.060 54.840 -0.148 0.000 0.842 200 L CB 4.351 46.041 42.059 -0.616 0.000 1.239 200 L HN 0.838 9.026 8.230 -0.071 0.000 0.406 201 F N 5.356 125.243 119.950 -0.104 0.000 2.391 201 F HA 0.105 4.535 4.527 -0.161 0.000 0.359 201 F C -0.196 175.511 175.800 -0.154 0.000 1.122 201 F CA -1.109 56.814 58.000 -0.128 0.000 1.120 201 F CB 0.526 39.474 39.000 -0.086 0.000 1.142 201 F HN 0.207 8.724 8.300 0.361 0.000 0.483 202 V N 6.187 126.020 119.914 -0.135 0.000 2.479 202 V HA -0.058 3.977 4.120 -0.141 0.000 0.281 202 V C -0.715 175.243 176.094 -0.227 0.000 1.031 202 V CA 0.711 62.877 62.300 -0.225 0.000 1.038 202 V CB -0.271 31.284 31.823 -0.447 0.000 0.981 202 V HN 0.109 8.142 8.190 -0.262 0.000 0.478 203 T N 4.387 118.852 114.554 -0.149 0.000 2.886 203 T HA 0.369 4.743 4.350 -0.141 -0.109 0.292 203 T C -0.579 174.101 174.700 -0.032 0.000 1.012 203 T CA -2.533 59.513 62.100 -0.089 0.000 0.982 203 T CB 2.296 71.172 68.868 0.014 0.000 1.018 203 T HN -0.248 7.930 8.240 -0.103 0.000 0.451 204 Y N 3.115 123.454 120.300 0.065 0.000 2.812 204 Y HA -0.239 4.433 4.550 0.204 0.000 0.348 204 Y C 1.150 177.100 175.900 0.084 0.000 1.274 204 Y CA 0.758 58.933 58.100 0.125 0.000 1.489 204 Y CB -0.753 37.780 38.460 0.123 0.000 1.348 204 Y HN 0.291 8.588 8.280 0.028 0.000 0.646 205 P HA -0.052 4.447 4.420 0.131 0.000 0.239 205 P C -1.558 175.816 177.300 0.123 0.000 1.184 205 P CA 1.288 64.488 63.100 0.167 0.000 0.760 205 P CB -0.310 31.481 31.700 0.152 0.000 0.884 206 D N -3.507 116.977 120.400 0.140 0.000 2.423 206 D HA 0.046 4.720 4.640 0.056 0.000 0.212 206 D C 0.191 176.535 176.300 0.073 0.000 1.060 206 D CA 0.530 54.576 54.000 0.077 0.000 0.872 206 D CB 1.153 41.974 40.800 0.035 0.000 1.012 206 D HN -0.194 8.195 8.370 0.220 0.113 0.503 207 G N -0.246 108.619 108.800 0.109 0.000 2.468 207 G HA2 -0.288 3.717 3.960 0.075 0.000 0.143 207 G HA3 -0.288 3.703 3.960 0.052 0.000 0.143 207 G C -1.209 173.745 174.900 0.090 0.000 1.065 207 G CA -0.034 45.114 45.100 0.080 0.000 0.776 207 G HN -0.514 7.762 8.290 0.165 0.114 0.486 208 R N -0.978 119.620 120.500 0.164 0.000 2.686 208 R HA 0.460 4.858 4.340 0.097 0.000 0.283 208 R C -2.682 173.734 176.300 0.194 0.000 0.978 208 R CA -3.787 52.423 56.100 0.182 0.000 0.897 208 R CB 1.854 32.297 30.300 0.238 0.000 1.192 208 R HN -0.593 7.812 8.270 0.224 0.000 0.457 209 P HA 0.174 4.642 4.420 0.081 0.000 0.268 209 P C -0.119 177.264 177.300 0.139 0.000 1.282 209 P CA -0.098 63.083 63.100 0.134 0.000 0.880 209 P CB -0.167 31.659 31.700 0.210 0.000 0.971 210 T N 1.897 116.402 114.554 -0.083 0.000 2.915 210 T HA -0.212 4.074 4.350 -0.108 0.000 0.269 210 T C 1.284 175.935 174.700 -0.082 0.000 1.071 210 T CA 1.011 62.956 62.100 -0.259 0.000 1.132 210 T CB 0.396 68.733 68.868 -0.885 0.000 0.878 210 T HN -0.013 8.135 8.240 -0.153 0.000 0.479 211 G N 0.966 109.736 108.800 -0.049 0.000 2.345 211 G HA2 -0.264 3.710 3.960 0.023 0.000 0.218 211 G HA3 -0.264 3.701 3.960 0.009 0.000 0.218 211 G C -1.295 173.515 174.900 -0.150 0.000 1.058 211 G CA -0.265 44.817 45.100 -0.029 0.000 0.632 211 G HN 0.021 8.252 8.290 -0.043 0.033 0.508 212 D N 2.807 123.037 120.400 -0.283 0.000 2.344 212 D HA 0.561 5.220 4.640 -0.315 -0.208 0.244 212 D C -1.233 174.758 176.300 -0.515 0.000 1.134 212 D CA -0.699 53.062 54.000 -0.398 0.000 0.930 212 D CB 1.192 41.709 40.800 -0.472 0.000 1.175 212 D HN -0.691 7.387 8.370 -0.348 0.083 0.437 213 A N -2.459 119.939 122.820 -0.702 0.000 2.515 213 A HA 0.450 4.421 4.320 -0.683 -0.061 0.299 213 A C -2.333 174.633 177.584 -1.031 0.000 1.179 213 A CA -0.566 51.000 52.037 -0.785 0.000 0.656 213 A CB 3.858 22.380 19.000 -0.796 0.000 1.306 213 A HN 0.648 8.292 8.150 -0.698 0.086 0.459 214 F N -3.978 115.788 119.950 -0.308 0.000 2.591 214 F HA 0.920 5.679 4.527 -0.045 -0.260 0.309 214 F C -1.236 174.577 175.800 0.021 0.000 1.098 214 F CA -0.950 56.975 58.000 -0.125 0.000 0.937 214 F CB 4.878 43.766 39.000 -0.187 0.000 1.250 214 F HN 0.524 8.574 8.300 -0.416 0.000 0.447 215 V N -0.755 119.360 119.914 0.335 0.000 2.960 215 V HA 0.596 4.964 4.120 0.209 -0.123 0.315 215 V C -1.461 174.703 176.094 0.115 0.000 1.087 215 V CA -2.056 60.344 62.300 0.167 0.000 0.982 215 V CB 3.451 35.217 31.823 -0.094 0.000 1.039 215 V HN 0.263 8.672 8.190 0.365 0.000 0.437 216 L N 0.814 121.909 121.223 -0.215 0.000 2.334 216 L HA 0.377 4.634 4.340 -0.139 0.000 0.276 216 L C -1.277 175.301 176.870 -0.487 0.000 1.014 216 L CA -0.930 53.731 54.840 -0.299 0.000 0.815 216 L CB 2.810 44.611 42.059 -0.430 0.000 1.268 216 L HN -0.078 7.996 8.230 -0.261 0.000 0.428 217 F N -0.779 119.126 119.950 -0.076 0.000 2.557 217 F HA 0.232 4.765 4.527 0.009 0.000 0.316 217 F C 0.342 176.166 175.800 0.040 0.000 1.141 217 F CA -1.066 56.935 58.000 0.001 0.000 0.922 217 F CB 3.292 42.300 39.000 0.013 0.000 1.194 217 F HN 0.237 8.603 8.300 0.110 0.000 0.443 218 A N 5.423 128.404 122.820 0.269 0.000 1.882 218 A HA -0.336 4.166 4.320 0.101 -0.121 0.220 218 A C -0.400 177.262 177.584 0.130 0.000 1.253 218 A CA 2.851 55.004 52.037 0.192 0.000 0.664 218 A CB 0.070 19.242 19.000 0.287 0.000 0.838 218 A HN 0.641 8.969 8.150 0.296 0.000 0.460 219 C N -8.026 111.349 119.300 0.126 0.000 3.307 219 C HA 0.190 4.666 4.460 0.026 0.000 0.350 219 C C -0.523 174.467 174.990 -0.001 0.000 1.549 219 C CA -1.679 57.350 59.018 0.017 0.000 1.396 219 C CB 4.178 31.880 27.740 -0.064 0.000 1.970 219 C HN -0.361 7.997 8.230 0.214 0.000 0.441 220 E N 0.007 120.178 120.200 -0.048 0.000 2.478 220 E HA -0.317 3.992 4.350 -0.070 0.000 0.198 220 E C 1.176 177.713 176.600 -0.104 0.000 1.046 220 E CA 2.553 58.912 56.400 -0.069 0.000 0.870 220 E CB -0.306 29.359 29.700 -0.059 0.000 0.818 220 E HN 0.420 8.750 8.360 -0.049 0.000 0.527 221 E N -0.465 119.636 120.200 -0.164 0.000 2.150 221 E HA -0.213 4.044 4.350 -0.155 0.000 0.193 221 E C 1.343 177.835 176.600 -0.180 0.000 0.985 221 E CA 2.501 58.760 56.400 -0.235 0.000 0.814 221 E CB -0.306 29.154 29.700 -0.401 0.000 0.752 221 E HN 0.329 8.511 8.360 -0.174 0.074 0.466 222 Y N -1.264 119.041 120.300 0.008 0.000 2.301 222 Y HA -0.018 4.569 4.550 0.062 0.000 0.295 222 Y C 1.796 177.552 175.900 -0.239 0.000 1.126 222 Y CA 0.738 58.860 58.100 0.037 0.000 1.154 222 Y CB -0.033 38.587 38.460 0.266 0.000 1.075 222 Y HN -0.808 7.391 8.280 -0.109 0.016 0.534 223 A N -1.268 121.354 122.820 -0.329 0.000 1.884 223 A HA -0.501 2.676 4.320 -1.905 0.000 0.219 223 A C 1.913 179.242 177.584 -0.425 0.000 1.197 223 A CA 3.571 55.102 52.037 -0.842 0.000 0.637 223 A CB -0.930 17.759 19.000 -0.518 0.000 0.827 223 A HN -0.403 7.699 8.150 -0.081 0.000 0.450 224 Q N -2.038 117.639 119.800 -0.206 0.000 1.985 224 Q HA -0.437 3.837 4.340 -0.111 0.000 0.207 224 Q C 2.602 178.563 176.000 -0.065 0.000 0.996 224 Q CA 3.408 59.144 55.803 -0.112 0.000 0.851 224 Q CB -0.325 28.370 28.738 -0.072 0.000 0.921 224 Q HN -0.456 7.711 8.270 -0.173 0.000 0.418 225 N N -0.966 117.721 118.700 -0.021 0.000 2.247 225 N HA -0.322 4.440 4.740 0.038 0.000 0.189 225 N C 1.766 177.323 175.510 0.079 0.000 1.009 225 N CA 2.614 55.693 53.050 0.048 0.000 0.872 225 N CB -0.553 38.000 38.487 0.111 0.000 0.980 225 N HN -0.519 7.847 8.380 -0.024 0.000 0.436 226 A N -1.347 121.486 122.820 0.022 0.000 1.930 226 A HA -0.098 4.400 4.320 0.296 0.000 0.215 226 A C 2.066 179.718 177.584 0.114 0.000 1.176 226 A CA 2.324 54.432 52.037 0.119 0.000 0.632 226 A CB -0.379 18.547 19.000 -0.124 0.000 0.819 226 A HN -0.305 7.638 8.150 -0.091 0.152 0.445 227 L N -1.237 119.978 121.223 -0.014 0.000 2.079 227 L HA -0.489 3.847 4.340 -0.006 0.000 0.210 227 L C 2.419 179.330 176.870 0.068 0.000 1.081 227 L CA 2.921 57.761 54.840 0.001 0.000 0.752 227 L CB -0.757 41.276 42.059 -0.044 0.000 0.896 227 L HN -0.165 7.901 8.230 -0.090 0.110 0.433 228 R N -2.505 118.037 120.500 0.070 0.000 2.249 228 R HA -0.300 4.086 4.340 0.076 0.000 0.230 228 R C 1.260 177.630 176.300 0.117 0.000 1.121 228 R CA 2.369 58.520 56.100 0.084 0.000 0.997 228 R CB -0.406 29.933 30.300 0.065 0.000 0.867 228 R HN -0.658 7.627 8.270 0.052 0.016 0.465 229 K N -4.303 116.188 120.400 0.151 0.000 2.525 229 K HA -0.170 4.205 4.320 0.092 0.000 0.192 229 K C -0.705 175.998 176.600 0.171 0.000 1.029 229 K CA -0.078 56.303 56.287 0.156 0.000 1.029 229 K CB -0.550 32.089 32.500 0.232 0.000 0.814 229 K HN -0.358 7.798 8.250 0.167 0.194 0.503 230 H N 1.643 120.744 119.070 0.053 0.000 3.190 230 H HA -0.407 4.106 4.556 -0.072 0.000 0.308 230 H C 0.352 175.704 175.328 0.040 0.000 0.972 230 H CA 2.885 58.927 56.048 -0.011 0.000 1.349 230 H CB 0.142 29.880 29.762 -0.039 0.000 1.267 230 H HN -0.200 8.008 8.280 0.221 0.205 0.584 231 K N -0.226 119.844 120.400 -0.549 0.000 3.129 231 K HA -0.448 3.794 4.320 -0.263 -0.080 0.273 231 K C -0.665 175.930 176.600 -0.008 0.000 1.123 231 K CA 1.183 57.280 56.287 -0.317 0.000 0.800 231 K CB -2.773 29.508 32.500 -0.365 0.000 1.238 231 K HN 0.167 8.061 8.250 -0.593 0.000 0.492 232 D N -2.040 118.390 120.400 0.050 0.000 2.278 232 D HA -0.176 4.485 4.640 0.035 0.000 0.240 232 D C -0.891 175.437 176.300 0.047 0.000 1.347 232 D CA 1.069 55.122 54.000 0.088 0.000 0.945 232 D CB 1.452 42.401 40.800 0.248 0.000 1.175 232 D HN -0.445 7.933 8.370 0.052 0.024 0.519 233 L N -1.940 119.265 121.223 -0.030 0.000 2.491 233 L HA 0.310 4.716 4.340 -0.200 -0.187 0.267 233 L C -1.138 175.675 176.870 -0.095 0.000 0.971 233 L CA -0.956 53.796 54.840 -0.146 0.000 0.857 233 L CB 2.085 43.997 42.059 -0.245 0.000 1.226 233 L HN -0.041 8.153 8.230 -0.061 0.000 0.408 234 L N 4.883 126.080 121.223 -0.045 0.000 2.316 234 L HA 0.328 4.646 4.340 -0.036 0.000 0.280 234 L C 0.229 177.062 176.870 -0.061 0.000 1.006 234 L CA -0.599 54.237 54.840 -0.007 0.000 0.836 234 L CB 1.650 43.788 42.059 0.131 0.000 1.221 234 L HN 0.282 8.472 8.230 -0.066 0.000 0.418 235 G N 5.138 113.895 108.800 -0.072 0.000 2.305 235 G HA2 -0.408 3.513 3.960 -0.065 0.000 0.287 235 G HA3 -0.408 3.520 3.960 -0.053 0.000 0.287 235 G C -1.371 173.472 174.900 -0.095 0.000 1.036 235 G CA 0.394 45.452 45.100 -0.070 0.000 0.887 235 G HN 0.575 8.821 8.290 -0.074 0.000 0.505 236 K N -4.831 115.485 120.400 -0.141 0.000 3.241 236 K HA -0.247 3.925 4.320 -0.246 0.000 0.270 236 K C -1.707 174.764 176.600 -0.214 0.000 1.118 236 K CA 0.355 56.531 56.287 -0.184 0.000 0.792 236 K CB -0.690 31.744 32.500 -0.110 0.000 1.283 236 K HN -0.205 7.941 8.250 -0.149 0.015 0.480 237 R N -1.998 118.336 120.500 -0.276 0.000 2.542 237 R HA 0.088 4.317 4.340 -0.185 0.000 0.284 237 R C -1.611 174.554 176.300 -0.226 0.000 1.167 237 R CA -1.385 54.585 56.100 -0.217 0.000 1.000 237 R CB 1.413 31.633 30.300 -0.135 0.000 1.229 237 R HN -0.377 7.720 8.270 -0.288 0.000 0.416 238 Y N 2.947 123.218 120.300 -0.048 0.000 2.526 238 Y HA 0.488 5.278 4.550 -0.042 -0.265 0.330 238 Y C 0.358 176.217 175.900 -0.068 0.000 1.156 238 Y CA 0.397 58.465 58.100 -0.053 0.000 1.419 238 Y CB 0.380 38.807 38.460 -0.055 0.000 1.250 238 Y HN 0.283 8.554 8.280 -0.016 0.000 0.540 239 I N 2.000 122.607 120.570 0.062 0.000 2.647 239 I HA 0.255 4.414 4.170 -0.019 0.000 0.295 239 I C -1.375 174.701 176.117 -0.067 0.000 1.078 239 I CA -1.623 59.664 61.300 -0.021 0.000 1.048 239 I CB 3.792 41.736 38.000 -0.093 0.000 1.239 239 I HN -0.158 8.100 8.210 0.080 0.000 0.421 240 E N 3.028 123.177 120.200 -0.084 0.000 2.330 240 E HA 0.151 4.400 4.350 -0.296 -0.077 0.256 240 E C -1.035 175.372 176.600 -0.322 0.000 1.146 240 E CA -1.029 55.262 56.400 -0.182 0.000 0.945 240 E CB 2.151 31.891 29.700 0.066 0.000 1.182 240 E HN -0.251 8.087 8.360 -0.037 0.000 0.480 241 L N -2.870 117.885 121.223 -0.780 0.000 2.549 241 L HA 0.267 4.353 4.340 -0.424 0.000 0.259 241 L C -1.376 174.763 176.870 -1.217 0.000 0.934 241 L CA -0.432 54.006 54.840 -0.671 0.000 0.865 241 L CB 3.928 45.898 42.059 -0.150 0.000 1.352 241 L HN -0.296 7.320 8.230 -1.023 0.000 0.410 242 F N -1.322 118.669 119.950 0.068 0.000 2.651 242 F HA 0.216 4.745 4.527 0.003 0.000 0.329 242 F C -1.703 174.117 175.800 0.033 0.000 1.186 242 F CA -0.814 57.204 58.000 0.031 0.000 1.046 242 F CB 3.912 42.932 39.000 0.033 0.000 1.296 242 F HN -0.146 8.085 8.300 -0.114 0.000 0.497 243 R N 3.391 123.978 120.500 0.145 0.000 2.483 243 R HA -0.101 4.377 4.340 0.061 -0.102 0.329 243 R C -1.046 175.334 176.300 0.133 0.000 0.961 243 R CA 0.593 56.745 56.100 0.087 0.000 1.041 243 R CB -1.138 29.176 30.300 0.023 0.000 0.930 243 R HN 0.276 8.619 8.270 0.121 0.000 0.413 244 S N 3.823 119.622 115.700 0.166 0.000 2.681 244 S HA 0.242 4.796 4.470 0.140 0.000 0.299 244 S C -1.214 173.446 174.600 0.101 0.000 1.113 244 S CA -1.413 56.887 58.200 0.167 0.000 1.013 244 S CB 3.049 66.422 63.200 0.288 0.000 1.076 244 S HN 0.553 8.866 8.310 0.181 0.105 0.534 245 T N -3.433 111.155 114.554 0.056 0.000 2.949 245 T HA 0.314 4.681 4.350 0.028 0.000 0.287 245 T C 0.857 175.545 174.700 -0.021 0.000 1.034 245 T CA -2.321 59.791 62.100 0.020 0.000 1.018 245 T CB 2.460 71.336 68.868 0.013 0.000 1.135 245 T HN -0.288 7.987 8.240 0.059 0.000 0.532 246 A N 2.215 125.024 122.820 -0.019 0.000 1.849 246 A HA -0.340 3.959 4.320 -0.035 0.000 0.217 246 A C 1.789 179.337 177.584 -0.060 0.000 1.202 246 A CA 3.438 55.454 52.037 -0.034 0.000 0.629 246 A CB -0.798 18.193 19.000 -0.014 0.000 0.834 246 A HN 0.559 8.705 8.150 -0.007 0.000 0.447 247 A N -2.469 120.331 122.820 -0.034 0.000 1.869 247 A HA -0.301 4.003 4.320 -0.028 0.000 0.218 247 A C 2.330 179.889 177.584 -0.042 0.000 1.203 247 A CA 3.042 55.061 52.037 -0.030 0.000 0.638 247 A CB -0.985 18.007 19.000 -0.013 0.000 0.831 247 A HN 0.137 8.274 8.150 -0.021 0.000 0.450 248 E N -1.443 118.737 120.200 -0.034 0.000 2.048 248 E HA -0.380 3.974 4.350 0.007 0.000 0.202 248 E C 2.254 178.810 176.600 -0.073 0.000 1.021 248 E CA 2.578 58.968 56.400 -0.017 0.000 0.825 248 E CB -0.430 29.283 29.700 0.021 0.000 0.756 248 E HN -0.703 7.643 8.360 -0.022 0.000 0.454 249 V N -0.632 119.129 119.914 -0.255 0.000 2.233 249 V HA -0.710 2.847 4.120 -0.939 0.000 0.252 249 V C 2.118 178.046 176.094 -0.277 0.000 1.063 249 V CA 4.477 66.397 62.300 -0.633 0.000 1.032 249 V CB -0.379 30.909 31.823 -0.892 0.000 0.645 249 V HN -0.316 7.737 8.190 -0.228 0.000 0.446 250 Q N -3.815 115.885 119.800 -0.167 0.000 2.133 250 Q HA -0.456 3.842 4.340 -0.070 0.000 0.208 250 Q C 2.793 178.789 176.000 -0.007 0.000 0.991 250 Q CA 3.321 59.083 55.803 -0.067 0.000 0.867 250 Q CB -0.526 28.188 28.738 -0.040 0.000 0.911 250 Q HN -0.495 7.674 8.270 -0.168 0.000 0.417 251 Q N -2.965 116.838 119.800 0.005 0.000 2.291 251 Q HA -0.168 4.197 4.340 0.041 0.000 0.205 251 Q C 2.467 178.528 176.000 0.102 0.000 0.970 251 Q CA 2.057 57.887 55.803 0.044 0.000 0.876 251 Q CB -0.515 28.245 28.738 0.036 0.000 0.935 251 Q HN -0.246 7.913 8.270 -0.020 0.098 0.455 252 V N -0.526 119.472 119.914 0.140 0.000 3.052 252 V HA -0.301 3.992 4.120 0.289 0.000 0.254 252 V C 1.539 177.817 176.094 0.306 0.000 1.100 252 V CA 2.945 65.413 62.300 0.280 0.000 1.112 252 V CB -0.073 32.028 31.823 0.463 0.000 0.738 252 V HN 0.108 8.155 8.190 0.074 0.187 0.469 253 L N -0.828 120.504 121.223 0.182 0.000 2.168 253 L HA -0.264 4.171 4.340 0.158 0.000 0.203 253 L C 1.482 178.447 176.870 0.158 0.000 1.078 253 L CA 2.847 57.776 54.840 0.147 0.000 0.780 253 L CB -0.459 41.635 42.059 0.057 0.000 0.939 253 L HN -0.218 7.923 8.230 0.110 0.155 0.451 254 N N -1.194 117.575 118.700 0.115 0.000 2.120 254 N HA -0.360 4.431 4.740 0.086 0.000 0.188 254 N C 1.417 176.989 175.510 0.104 0.000 1.024 254 N CA 3.202 56.308 53.050 0.092 0.000 0.852 254 N CB 0.036 38.558 38.487 0.058 0.000 1.003 254 N HN -0.031 8.405 8.380 0.093 0.000 0.424 255 R N -1.958 118.609 120.500 0.112 0.000 2.103 255 R HA -0.315 4.031 4.340 0.010 0.000 0.242 255 R C 1.536 177.835 176.300 -0.002 0.000 1.142 255 R CA 2.804 58.928 56.100 0.041 0.000 0.960 255 R CB -0.507 29.807 30.300 0.023 0.000 0.858 255 R HN -0.815 7.534 8.270 0.131 0.000 0.439 256 F N -1.554 118.420 119.950 0.040 0.000 2.335 256 F HA -0.062 4.519 4.527 0.090 0.000 0.296 256 F C 0.463 176.320 175.800 0.095 0.000 1.091 256 F CA 2.336 60.363 58.000 0.044 0.000 1.399 256 F CB 0.353 39.305 39.000 -0.079 0.000 1.067 256 F HN -0.806 7.732 8.300 0.409 0.007 0.520 257 S N -0.636 115.207 115.700 0.238 0.000 2.549 257 S HA -0.006 4.575 4.470 0.186 0.000 0.279 257 S C -0.128 174.544 174.600 0.119 0.000 1.321 257 S CA 0.802 59.101 58.200 0.164 0.000 1.054 257 S CB 0.743 64.014 63.200 0.117 0.000 0.899 257 S HN -0.106 8.158 8.310 0.234 0.186 0.497 258 S N 0.568 116.331 115.700 0.106 0.000 3.405 258 S HA -0.354 4.157 4.470 0.068 0.000 0.378 258 S C -0.608 174.027 174.600 0.058 0.000 1.012 258 S CA 0.773 59.016 58.200 0.071 0.000 1.144 258 S CB -2.142 61.089 63.200 0.052 0.000 0.903 258 S HN 0.293 8.674 8.310 0.119 0.000 0.470 259 A N -0.174 122.690 122.820 0.073 0.000 2.608 259 A HA -0.247 4.195 4.320 0.021 -0.109 0.239 259 A C 1.090 178.683 177.584 0.015 0.000 1.018 259 A CA 1.539 53.597 52.037 0.035 0.000 0.766 259 A CB 0.324 19.346 19.000 0.036 0.000 0.928 259 A HN -0.703 7.498 8.150 0.115 0.018 0.512 260 S N 2.520 118.222 115.700 0.002 0.000 2.526 260 S HA 0.029 4.500 4.470 0.003 0.000 0.247 260 S C -0.324 174.270 174.600 -0.009 0.000 1.076 260 S CA -0.129 58.071 58.200 -0.001 0.000 1.105 260 S CB 0.043 63.244 63.200 0.002 0.000 0.793 260 S HN 0.162 8.470 8.310 -0.003 0.000 0.458 261 G N 2.488 111.279 108.800 -0.015 0.000 3.128 261 G HA2 0.066 4.016 3.960 -0.016 0.000 0.158 261 G HA3 0.066 4.302 3.960 -0.026 -0.291 0.158 261 G C -1.305 173.581 174.900 -0.023 0.000 1.289 261 G CA 0.593 45.681 45.100 -0.020 0.000 0.829 261 G HN 0.012 8.207 8.290 -0.013 0.087 0.618 262 P HA 0.065 4.465 4.420 -0.033 0.000 0.230 262 P C -0.655 176.613 177.300 -0.054 0.000 1.158 262 P CA -0.161 62.915 63.100 -0.040 0.000 0.769 262 P CB 0.396 32.072 31.700 -0.039 0.000 0.807 263 S N -0.080 115.597 115.700 -0.039 0.000 2.563 263 S HA -0.097 4.346 4.470 -0.045 0.000 0.284 263 S C 0.725 175.304 174.600 -0.035 0.000 1.331 263 S CA 0.462 58.640 58.200 -0.037 0.000 1.047 263 S CB 1.066 64.252 63.200 -0.024 0.000 0.859 263 S HN -0.440 7.786 8.310 -0.031 0.065 0.514 264 S N 4.530 120.209 115.700 -0.035 0.000 2.699 264 S HA 0.185 4.639 4.470 -0.027 0.000 0.251 264 S C -0.238 174.351 174.600 -0.018 0.000 1.179 264 S CA -0.449 57.735 58.200 -0.028 0.000 1.200 264 S CB -0.550 62.632 63.200 -0.030 0.000 0.848 264 S HN 0.271 8.559 8.310 -0.037 0.000 0.472 265 G N 0.000 108.790 108.800 -0.016 0.000 5.446 265 G HA2 0.000 nan 3.960 nan 0.000 0.244 265 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 265 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 265 G HN 0.000 8.179 8.290 -0.018 0.100 0.925