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 2ds0_1_A DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 131 P C 0.000 176.691 177.300 -1.015 0.000 1.155 131 P CA 0.000 62.608 63.100 -0.820 0.000 0.800 131 P CB 0.000 31.452 31.700 -0.414 0.000 0.726 132 K N 0.597 120.582 120.400 -0.691 0.000 2.220 132 K HA 0.443 4.769 4.320 0.010 0.000 0.283 132 K C -0.775 175.623 176.600 -0.335 0.000 1.098 132 K CA -0.055 56.026 56.287 -0.342 0.000 0.928 132 K CB -0.164 32.282 32.500 -0.090 0.000 1.214 132 K HN -0.002 8.248 8.250 -0.000 0.000 0.442 133 F N 3.587 123.571 119.950 0.057 0.000 2.483 133 F HA 0.525 5.063 4.527 0.018 0.000 0.329 133 F C 0.164 176.014 175.800 0.085 0.000 1.064 133 F CA -0.939 57.037 58.000 -0.040 0.000 0.986 133 F CB 0.833 39.745 39.000 -0.146 0.000 1.218 133 F HN 0.305 8.605 8.300 -0.000 0.000 0.484 134 F N -1.068 119.043 119.950 0.269 0.000 2.686 134 F HA 0.696 5.220 4.527 -0.005 0.000 0.311 134 F C -2.074 173.848 175.800 0.203 0.000 1.128 134 F CA -2.043 56.080 58.000 0.205 0.000 0.946 134 F CB 0.753 39.881 39.000 0.213 0.000 1.336 134 F HN 0.306 8.606 8.300 -0.000 0.000 0.457 135 Y N 1.277 121.893 120.300 0.527 0.000 2.453 135 Y HA 0.707 5.265 4.550 0.013 0.000 0.326 135 Y C -0.001 176.180 175.900 0.468 0.000 1.186 135 Y CA -0.987 57.385 58.100 0.454 0.000 1.200 135 Y CB 1.629 40.266 38.460 0.294 0.000 1.247 135 Y HN 0.480 8.760 8.280 -0.000 0.000 0.482 136 I N 2.688 123.557 120.570 0.499 0.000 2.405 136 I HA 0.264 4.440 4.170 0.010 0.000 0.280 136 I C -0.586 175.695 176.117 0.273 0.000 1.027 136 I CA -0.693 60.748 61.300 0.236 0.000 1.161 136 I CB 1.090 39.000 38.000 -0.150 0.000 1.300 136 I HN 0.426 8.636 8.210 -0.000 0.000 0.463 137 K N 4.646 125.227 120.400 0.302 0.000 2.183 137 K HA 0.370 4.696 4.320 0.010 0.000 0.274 137 K C -0.037 176.760 176.600 0.328 0.000 1.009 137 K CA -0.312 56.138 56.287 0.272 0.000 0.888 137 K CB 1.511 34.107 32.500 0.160 0.000 1.078 137 K HN 0.513 8.763 8.250 -0.000 0.000 0.459 138 S N 2.964 118.822 115.700 0.263 0.000 2.528 138 S HA 0.052 4.528 4.470 0.010 0.000 0.277 138 S C 0.509 175.050 174.600 -0.098 0.000 1.297 138 S CA -0.205 58.007 58.200 0.019 0.000 1.052 138 S CB 0.728 63.956 63.200 0.047 0.000 0.917 138 S HN 0.735 9.045 8.310 -0.000 0.000 0.492 139 E N 3.045 123.100 120.200 -0.242 0.000 2.502 139 E HA -0.014 4.342 4.350 0.010 0.000 0.194 139 E C 1.131 177.651 176.600 -0.132 0.000 1.062 139 E CA 0.064 56.371 56.400 -0.155 0.000 0.867 139 E CB 0.088 29.687 29.700 -0.168 0.000 0.888 139 E HN 0.614 8.974 8.360 -0.000 0.000 0.510 140 L N 1.656 122.790 121.223 -0.148 0.000 2.130 140 L HA -0.042 4.304 4.340 0.010 0.000 0.200 140 L C 1.276 178.113 176.870 -0.055 0.000 1.075 140 L CA 1.647 56.431 54.840 -0.094 0.000 0.768 140 L CB 0.132 42.136 42.059 -0.092 0.000 0.933 140 L HN 0.075 8.305 8.230 -0.000 0.000 0.451 141 N N -1.564 117.111 118.700 -0.041 0.000 2.159 141 N HA 0.227 4.973 4.740 0.010 0.000 0.217 141 N C 1.212 176.707 175.510 -0.024 0.000 1.223 141 N CA 0.537 53.571 53.050 -0.027 0.000 0.896 141 N CB 0.373 38.852 38.487 -0.014 0.000 1.064 141 N HN 0.311 8.691 8.380 -0.000 0.000 0.518 142 G N 0.047 108.837 108.800 -0.017 0.000 2.184 142 G HA2 -0.353 3.613 3.960 0.010 0.000 0.264 142 G HA3 -0.353 3.613 3.960 0.010 0.000 0.264 142 G C -0.081 174.821 174.900 0.004 0.000 0.975 142 G CA 0.733 45.827 45.100 -0.011 0.000 0.642 142 G HN 0.500 8.790 8.290 -0.000 0.000 0.536 143 K N -0.354 120.061 120.400 0.026 0.000 2.148 143 K HA 0.692 5.018 4.320 0.010 0.000 0.239 143 K C 0.624 177.307 176.600 0.138 0.000 1.018 143 K CA -0.182 56.136 56.287 0.051 0.000 0.923 143 K CB 1.885 34.412 32.500 0.045 0.000 1.117 143 K HN 0.603 8.853 8.250 -0.000 0.000 0.477 144 V N -1.543 118.490 119.914 0.199 0.000 2.919 144 V HA 0.431 4.557 4.120 0.010 0.000 0.316 144 V C -0.196 176.094 176.094 0.327 0.000 1.077 144 V CA -1.254 61.216 62.300 0.284 0.000 0.977 144 V CB 1.103 33.137 31.823 0.351 0.000 1.039 144 V HN 0.555 8.745 8.190 -0.000 0.000 0.441 145 L N 3.049 124.457 121.223 0.308 0.000 2.540 145 L HA 0.331 4.677 4.340 0.010 0.000 0.276 145 L C -0.053 177.118 176.870 0.503 0.000 1.212 145 L CA 0.799 55.812 54.840 0.289 0.000 0.893 145 L CB 0.178 42.225 42.059 -0.021 0.000 1.138 145 L HN 0.905 9.135 8.230 -0.000 0.000 0.491 146 D N 4.161 124.806 120.400 0.408 0.000 2.990 146 D HA 0.271 4.917 4.640 0.010 0.000 0.227 146 D C -0.648 175.780 176.300 0.214 0.000 1.249 146 D CA -0.520 53.663 54.000 0.305 0.000 0.891 146 D CB 1.774 42.742 40.800 0.280 0.000 1.647 146 D HN 0.270 8.640 8.370 -0.000 0.000 0.530 147 I N 2.743 123.377 120.570 0.106 0.000 2.406 147 I HA 0.202 4.378 4.170 0.010 0.000 0.293 147 I C 1.590 177.703 176.117 -0.007 0.000 1.101 147 I CA -0.369 60.967 61.300 0.060 0.000 1.334 147 I CB 0.681 38.665 38.000 -0.026 0.000 1.421 147 I HN 0.402 8.612 8.210 -0.000 0.000 0.513 148 G N 4.522 113.331 108.800 0.015 0.000 2.115 148 G HA2 0.153 4.119 3.960 0.010 0.000 0.244 148 G HA3 0.153 4.119 3.960 0.010 0.000 0.244 148 G C 1.171 176.018 174.900 -0.089 0.000 1.105 148 G CA 0.259 45.334 45.100 -0.042 0.000 0.893 148 G HN 1.176 9.466 8.290 -0.000 0.000 0.443 149 G N 1.826 110.525 108.800 -0.169 0.000 2.212 149 G HA2 -0.326 3.640 3.960 0.010 0.000 0.267 149 G HA3 -0.326 3.640 3.960 0.010 0.000 0.267 149 G C 0.786 175.605 174.900 -0.135 0.000 1.002 149 G CA 0.893 45.895 45.100 -0.163 0.000 0.729 149 G HN 1.720 10.010 8.290 -0.000 0.000 0.517 150 Q N -2.089 117.629 119.800 -0.138 0.000 2.480 150 Q HA -0.247 4.099 4.340 0.010 0.000 0.265 150 Q C 0.451 176.389 176.000 -0.102 0.000 1.072 150 Q CA 0.806 56.531 55.803 -0.130 0.000 1.018 150 Q CB -1.564 27.090 28.738 -0.139 0.000 1.433 150 Q HN 0.679 8.949 8.270 -0.000 0.000 0.513 151 N N 1.925 120.582 118.700 -0.071 0.000 2.440 151 N HA 0.014 4.760 4.740 0.010 0.000 0.265 151 N C -1.206 174.281 175.510 -0.038 0.000 1.239 151 N CA -1.072 51.953 53.050 -0.042 0.000 0.909 151 N CB 0.891 39.371 38.487 -0.011 0.000 1.066 151 N HN 0.102 8.482 8.380 -0.000 0.000 0.474 152 P HA 0.046 4.466 4.420 -0.000 0.000 0.240 152 P C -0.077 177.229 177.300 0.010 0.000 1.190 152 P CA 0.179 63.227 63.100 -0.088 0.000 0.781 152 P CB 0.249 31.877 31.700 -0.121 0.000 0.931 153 A N 2.579 125.447 122.820 0.080 0.000 2.386 153 A HA 0.412 4.738 4.320 0.010 0.000 0.248 153 A C -2.048 175.702 177.584 0.277 0.000 1.082 153 A CA -1.374 50.766 52.037 0.171 0.000 0.789 153 A CB -0.821 18.237 19.000 0.097 0.000 1.025 153 A HN 0.088 8.238 8.150 -0.000 0.000 0.490 154 P HA 0.235 4.655 4.420 -0.000 0.000 0.272 154 P C 0.770 178.124 177.300 0.090 0.000 1.223 154 P CA 1.289 64.472 63.100 0.138 0.000 0.784 154 P CB 0.819 32.464 31.700 -0.092 0.000 0.923 155 G N 0.836 109.675 108.800 0.065 0.000 2.159 155 G HA2 -0.217 3.749 3.960 0.010 0.000 0.256 155 G HA3 -0.217 3.749 3.960 0.010 0.000 0.256 155 G C 0.197 175.157 174.900 0.100 0.000 0.977 155 G CA 0.042 45.193 45.100 0.085 0.000 0.652 155 G HN 0.610 8.900 8.290 -0.000 0.000 0.531 156 S N 1.201 116.968 115.700 0.111 0.000 2.528 156 S HA 0.438 4.914 4.470 0.010 0.000 0.277 156 S C 0.709 175.370 174.600 0.101 0.000 1.297 156 S CA 0.081 58.338 58.200 0.096 0.000 1.052 156 S CB 0.969 64.224 63.200 0.093 0.000 0.917 156 S HN 0.776 9.086 8.310 -0.000 0.000 0.492 157 K N 2.858 123.309 120.400 0.085 0.000 2.382 157 K HA 0.258 4.584 4.320 0.010 0.000 0.275 157 K C -0.779 175.889 176.600 0.113 0.000 1.009 157 K CA 0.004 56.347 56.287 0.094 0.000 0.970 157 K CB 0.282 32.828 32.500 0.078 0.000 0.934 157 K HN 0.468 8.718 8.250 -0.000 0.000 0.479 158 I N 5.060 125.707 120.570 0.129 0.000 2.321 158 I HA 0.270 4.446 4.170 0.010 0.000 0.291 158 I C 0.352 176.564 176.117 0.159 0.000 0.998 158 I CA -0.943 60.453 61.300 0.159 0.000 1.227 158 I CB 0.804 38.890 38.000 0.143 0.000 1.368 158 I HN 0.699 8.909 8.210 -0.000 0.000 0.466 159 I N 2.563 123.242 120.570 0.182 0.000 3.540 159 I HA 0.703 4.879 4.170 0.010 0.000 0.288 159 I C -0.135 176.121 176.117 0.231 0.000 1.169 159 I CA -0.643 60.779 61.300 0.203 0.000 1.038 159 I CB 2.217 40.341 38.000 0.208 0.000 1.338 159 I HN 0.456 8.666 8.210 -0.000 0.000 0.507 160 T N -0.586 114.115 114.554 0.244 0.000 2.797 160 T HA 0.476 4.832 4.350 0.010 0.000 0.279 160 T C -1.006 173.892 174.700 0.331 0.000 0.991 160 T CA -0.426 61.828 62.100 0.256 0.000 0.979 160 T CB 1.464 70.447 68.868 0.191 0.000 0.943 160 T HN 0.807 9.047 8.240 -0.000 0.000 0.444 161 W N 2.389 123.758 121.300 0.114 0.000 3.083 161 W HA 0.313 4.978 4.660 0.009 0.000 0.333 161 W C -1.371 175.197 176.519 0.082 0.000 1.217 161 W CA -0.765 56.634 57.345 0.089 0.000 1.170 161 W CB 1.660 31.173 29.460 0.088 0.000 1.437 161 W HN 0.634 8.814 8.180 -0.000 0.000 0.557 162 D N 3.176 123.150 120.400 -0.710 0.000 2.583 162 D HA -0.124 4.522 4.640 0.010 0.000 0.232 162 D C 0.275 176.560 176.300 -0.025 0.000 1.128 162 D CA 0.933 54.685 54.000 -0.413 0.000 0.859 162 D CB 0.739 41.178 40.800 -0.601 0.000 1.169 162 D HN 0.276 8.646 8.370 -0.000 0.000 0.481 163 Q N 2.219 122.015 119.800 -0.007 0.000 2.274 163 Q HA 0.011 4.357 4.340 0.010 0.000 0.280 163 Q C -0.533 175.505 176.000 0.063 0.000 1.047 163 Q CA 0.302 56.115 55.803 0.018 0.000 0.907 163 Q CB 0.531 29.166 28.738 -0.172 0.000 1.171 163 Q HN 0.215 8.485 8.270 -0.000 0.000 0.381 164 K N 2.966 123.479 120.400 0.189 0.000 2.185 164 K HA 0.529 4.855 4.320 0.010 0.000 0.240 164 K C -0.822 175.897 176.600 0.198 0.000 0.983 164 K CA -1.016 55.386 56.287 0.192 0.000 0.873 164 K CB 1.276 33.914 32.500 0.231 0.000 1.118 164 K HN 0.379 8.629 8.250 -0.000 0.000 0.441 165 K N 0.369 120.856 120.400 0.145 0.000 2.435 165 K HA 0.581 4.907 4.320 0.010 0.000 0.251 165 K C -0.062 176.599 176.600 0.101 0.000 0.954 165 K CA -0.451 55.925 56.287 0.148 0.000 0.820 165 K CB 1.852 34.408 32.500 0.095 0.000 1.292 165 K HN 0.868 9.118 8.250 -0.000 0.000 0.436 166 G N 1.943 110.795 108.800 0.087 0.000 2.627 166 G HA2 -0.188 3.778 3.960 0.010 0.000 0.214 166 G HA3 -0.188 3.778 3.960 0.010 0.000 0.214 166 G C -2.041 172.866 174.900 0.011 0.000 1.331 166 G CA -0.550 44.576 45.100 0.043 0.000 0.891 166 G HN 0.380 8.670 8.290 -0.000 0.000 0.539 167 P HA -0.106 4.314 4.420 -0.000 0.000 0.217 167 P C 2.176 179.442 177.300 -0.057 0.000 1.151 167 P CA 3.094 66.169 63.100 -0.042 0.000 0.849 167 P CB -0.212 31.468 31.700 -0.033 0.000 0.787 168 T N -3.807 110.730 114.554 -0.029 0.000 3.113 168 T HA 0.100 4.456 4.350 0.010 0.000 0.263 168 T C 1.631 176.310 174.700 -0.036 0.000 1.143 168 T CA 0.729 62.808 62.100 -0.034 0.000 1.090 168 T CB -0.814 68.052 68.868 -0.004 0.000 0.922 168 T HN 0.031 8.271 8.240 -0.000 0.000 0.521 169 A N 0.782 123.589 122.820 -0.022 0.000 2.235 169 A HA 0.329 4.655 4.320 0.010 0.000 0.208 169 A C 2.329 179.815 177.584 -0.163 0.000 1.172 169 A CA 0.545 52.578 52.037 -0.007 0.000 0.786 169 A CB -0.861 18.196 19.000 0.094 0.000 0.804 169 A HN 0.407 8.557 8.150 -0.000 0.000 0.479 170 V N 2.245 122.027 119.914 -0.221 0.000 2.324 170 V HA -0.290 3.836 4.120 0.010 0.000 0.250 170 V C 2.136 177.988 176.094 -0.404 0.000 1.060 170 V CA 2.637 64.730 62.300 -0.346 0.000 1.042 170 V CB -0.735 30.907 31.823 -0.303 0.000 0.650 170 V HN 0.910 9.100 8.190 -0.000 0.000 0.450 171 N N -0.430 118.089 118.700 -0.303 0.000 2.571 171 N HA -0.117 4.629 4.740 0.010 0.000 0.189 171 N C 1.332 176.642 175.510 -0.334 0.000 1.154 171 N CA 0.927 53.779 53.050 -0.330 0.000 0.907 171 N CB -0.087 38.273 38.487 -0.211 0.000 0.977 171 N HN 0.725 9.105 8.380 -0.000 0.000 0.449 172 Q N -0.175 119.451 119.800 -0.290 0.000 2.189 172 Q HA 0.356 4.702 4.340 0.010 0.000 0.223 172 Q C -0.261 175.521 176.000 -0.365 0.000 0.828 172 Q CA -0.148 55.603 55.803 -0.087 0.000 0.967 172 Q CB 1.253 30.134 28.738 0.237 0.000 1.139 172 Q HN 0.289 8.559 8.270 -0.000 0.000 0.497 173 L N 0.963 121.750 121.223 -0.726 0.000 2.309 173 L HA 0.446 4.792 4.340 0.010 0.000 0.282 173 L C -1.040 175.267 176.870 -0.938 0.000 1.036 173 L CA -0.590 53.803 54.840 -0.745 0.000 0.806 173 L CB 0.721 42.353 42.059 -0.712 0.000 1.220 173 L HN 0.056 8.286 8.230 -0.000 0.000 0.429 174 W N 2.305 123.339 121.300 -0.444 0.000 2.992 174 W HA 0.629 5.289 4.660 0.000 0.000 0.342 174 W C -0.700 175.387 176.519 -0.720 0.000 1.176 174 W CA -0.580 56.453 57.345 -0.521 0.000 1.118 174 W CB 1.117 30.230 29.460 -0.578 0.000 1.457 174 W HN 0.335 8.515 8.180 -0.000 0.000 0.573 175 Y N -1.774 118.370 120.300 -0.260 0.000 2.670 175 Y HA 0.821 5.362 4.550 -0.016 0.000 0.334 175 Y C -0.633 175.359 175.900 0.153 0.000 1.185 175 Y CA -1.671 56.359 58.100 -0.117 0.000 1.053 175 Y CB 0.989 39.433 38.460 -0.027 0.000 1.298 175 Y HN 0.397 8.677 8.280 -0.000 0.000 0.459 176 T N -0.420 114.350 114.554 0.361 0.000 2.829 176 T HA 0.508 4.864 4.350 0.010 0.000 0.280 176 T C -0.651 174.168 174.700 0.199 0.000 0.999 176 T CA -0.667 61.541 62.100 0.180 0.000 0.983 176 T CB 1.451 70.442 68.868 0.205 0.000 0.968 176 T HN 0.806 9.046 8.240 -0.000 0.000 0.446 177 D N 1.752 122.181 120.400 0.047 0.000 2.398 177 D HA 0.088 4.734 4.640 0.010 0.000 0.264 177 D C 1.463 177.786 176.300 0.039 0.000 1.263 177 D CA -0.475 53.570 54.000 0.075 0.000 1.037 177 D CB 0.338 41.099 40.800 -0.064 0.000 1.101 177 D HN 0.544 8.914 8.370 -0.000 0.000 0.551 178 Q N -1.194 118.620 119.800 0.023 0.000 2.077 178 Q HA -0.236 4.110 4.340 0.010 0.000 0.206 178 Q C 1.839 177.840 176.000 0.002 0.000 0.989 178 Q CA 1.799 57.611 55.803 0.015 0.000 0.853 178 Q CB -0.209 28.537 28.738 0.013 0.000 0.907 178 Q HN 0.485 8.755 8.270 -0.000 0.000 0.418 179 Q N -1.355 118.433 119.800 -0.019 0.000 2.488 179 Q HA 0.027 4.373 4.340 0.010 0.000 0.211 179 Q C 1.122 177.109 176.000 -0.022 0.000 0.967 179 Q CA 0.998 56.789 55.803 -0.020 0.000 0.926 179 Q CB 0.144 28.868 28.738 -0.023 0.000 0.992 179 Q HN 0.598 8.868 8.270 -0.000 0.000 0.506 180 G N -1.263 107.526 108.800 -0.019 0.000 2.176 180 G HA2 -0.236 3.730 3.960 0.010 0.000 0.232 180 G HA3 -0.236 3.730 3.960 0.010 0.000 0.232 180 G C -0.007 174.886 174.900 -0.012 0.000 0.986 180 G CA -0.017 45.082 45.100 -0.002 0.000 0.643 180 G HN 0.199 8.489 8.290 -0.000 0.000 0.522 181 V N 2.177 122.045 119.914 -0.076 0.000 2.572 181 V HA 0.330 4.456 4.120 0.010 0.000 0.291 181 V C 1.353 177.391 176.094 -0.094 0.000 1.039 181 V CA -0.110 62.128 62.300 -0.103 0.000 1.055 181 V CB 1.162 32.820 31.823 -0.275 0.000 0.969 181 V HN 0.329 8.519 8.190 -0.000 0.000 0.482 182 I N 6.872 127.443 120.570 0.002 0.000 2.556 182 I HA 0.263 4.439 4.170 0.010 0.000 0.284 182 I C 0.501 176.588 176.117 -0.050 0.000 1.114 182 I CA 0.214 61.523 61.300 0.015 0.000 1.418 182 I CB 0.141 38.176 38.000 0.058 0.000 1.394 182 I HN 0.545 8.755 8.210 -0.000 0.000 0.552 183 R N 3.777 124.136 120.500 -0.234 0.000 2.837 183 R HA 0.484 4.830 4.340 0.010 0.000 0.271 183 R C -0.799 175.423 176.300 -0.131 0.000 0.993 183 R CA -0.952 54.982 56.100 -0.276 0.000 0.931 183 R CB 1.773 31.619 30.300 -0.757 0.000 1.206 183 R HN 0.559 8.829 8.270 -0.000 0.000 0.474 184 S N 0.172 115.856 115.700 -0.026 0.000 2.554 184 S HA 0.134 4.611 4.470 0.010 0.000 0.278 184 S C 0.999 175.499 174.600 -0.166 0.000 1.242 184 S CA -0.497 57.504 58.200 -0.331 0.000 1.051 184 S CB 1.066 63.979 63.200 -0.480 0.000 0.986 184 S HN 0.638 8.948 8.310 -0.000 0.000 0.502 185 K N 2.983 123.209 120.400 -0.290 0.000 2.211 185 K HA -0.059 4.267 4.320 0.010 0.000 0.203 185 K C 1.735 178.162 176.600 -0.288 0.000 1.050 185 K CA 0.933 57.087 56.287 -0.221 0.000 0.945 185 K CB -0.213 31.840 32.500 -0.747 0.000 0.732 185 K HN 0.647 8.897 8.250 -0.000 0.000 0.451 186 L N 1.962 122.963 121.223 -0.370 0.000 2.046 186 L HA -0.173 4.173 4.340 0.010 0.000 0.208 186 L C 0.667 177.355 176.870 -0.303 0.000 1.077 186 L CA 2.039 56.681 54.840 -0.330 0.000 0.747 186 L CB -0.186 41.664 42.059 -0.347 0.000 0.896 186 L HN 0.465 8.695 8.230 -0.000 0.000 0.432 187 N N -4.246 114.244 118.700 -0.349 0.000 2.081 187 N HA 0.070 4.816 4.740 0.010 0.000 0.230 187 N C -0.261 175.032 175.510 -0.361 0.000 1.351 187 N CA 0.399 53.150 53.050 -0.497 0.000 0.840 187 N CB -0.057 37.823 38.487 -1.011 0.000 1.189 187 N HN 0.167 8.547 8.380 -0.000 0.000 0.503 188 D N -0.609 119.746 120.400 -0.075 0.000 3.076 188 D HA -0.179 4.467 4.640 0.010 0.000 0.218 188 D C -0.864 175.592 176.300 0.260 0.000 1.156 188 D CA 0.771 54.867 54.000 0.160 0.000 0.921 188 D CB -1.336 39.594 40.800 0.216 0.000 1.113 188 D HN 0.201 8.571 8.370 -0.000 0.000 0.418 189 F N 0.931 120.922 119.950 0.068 0.000 2.406 189 F HA 0.532 5.061 4.527 0.004 0.000 0.327 189 F C 1.429 177.308 175.800 0.131 0.000 1.153 189 F CA -1.070 56.991 58.000 0.103 0.000 1.218 189 F CB 0.349 39.400 39.000 0.086 0.000 1.215 189 F HN -0.079 8.221 8.300 -0.000 0.000 0.570 190 A N 2.581 125.623 122.820 0.369 0.000 2.242 190 A HA 0.657 4.983 4.320 0.010 0.000 0.304 190 A C -0.214 177.543 177.584 0.288 0.000 1.100 190 A CA -0.666 51.560 52.037 0.314 0.000 0.860 190 A CB 0.341 19.600 19.000 0.432 0.000 1.168 190 A HN 0.615 8.765 8.150 -0.000 0.000 0.503 191 I N 1.116 121.840 120.570 0.256 0.000 2.428 191 I HA 0.197 4.373 4.170 0.010 0.000 0.289 191 I C -0.281 175.952 176.117 0.193 0.000 1.019 191 I CA 0.067 61.433 61.300 0.110 0.000 1.351 191 I CB 0.940 38.839 38.000 -0.167 0.000 1.412 191 I HN 0.624 8.834 8.210 -0.000 0.000 0.513 192 D N 5.581 126.034 120.400 0.089 0.000 2.649 192 D HA 0.458 5.104 4.640 0.010 0.000 0.249 192 D C -0.689 175.650 176.300 0.065 0.000 1.112 192 D CA -0.476 53.603 54.000 0.131 0.000 0.850 192 D CB 2.319 43.138 40.800 0.031 0.000 1.399 192 D HN 0.591 8.961 8.370 -0.000 0.000 0.503 193 A N 2.694 125.621 122.820 0.177 0.000 2.701 193 A HA 0.265 4.591 4.320 0.010 0.000 0.297 193 A C 1.109 178.766 177.584 0.121 0.000 1.197 193 A CA -0.298 51.824 52.037 0.141 0.000 0.963 193 A CB 0.144 19.303 19.000 0.265 0.000 1.175 193 A HN 0.412 8.562 8.150 -0.000 0.000 0.531 194 S N -0.357 115.347 115.700 0.007 0.000 2.436 194 S HA 0.040 4.516 4.470 0.010 0.000 0.228 194 S C 0.773 175.410 174.600 0.062 0.000 1.014 194 S CA 0.642 58.821 58.200 -0.037 0.000 0.950 194 S CB -0.180 62.898 63.200 -0.204 0.000 0.784 194 S HN 0.830 9.140 8.310 -0.000 0.000 0.504 195 H N 0.120 119.226 119.070 0.059 0.000 2.850 195 H HA 0.311 4.875 4.556 0.012 0.000 0.297 195 H C 1.020 176.376 175.328 0.047 0.000 1.508 195 H CA -0.951 55.123 56.048 0.043 0.000 1.513 195 H CB 0.855 30.634 29.762 0.029 0.000 1.803 195 H HN 0.020 8.300 8.280 -0.000 0.000 0.830 196 E N 0.356 120.658 120.200 0.171 0.000 2.097 196 E HA -0.168 4.188 4.350 0.010 0.000 0.196 196 E C 0.263 176.924 176.600 0.102 0.000 1.000 196 E CA 1.014 57.468 56.400 0.090 0.000 0.804 196 E CB 0.138 29.848 29.700 0.018 0.000 0.740 196 E HN 0.404 8.764 8.360 -0.000 0.000 0.454 197 Q N 0.813 120.677 119.800 0.107 0.000 2.413 197 Q HA 0.356 4.702 4.340 0.010 0.000 0.276 197 Q C 0.010 176.077 176.000 0.111 0.000 1.099 197 Q CA -0.933 54.947 55.803 0.128 0.000 0.814 197 Q CB 1.205 29.988 28.738 0.074 0.000 1.379 197 Q HN 0.171 8.441 8.270 -0.000 0.000 0.436 198 I N -1.504 119.115 120.570 0.082 0.000 2.692 198 I HA 0.349 4.525 4.170 0.010 0.000 0.284 198 I C -0.425 175.719 176.117 0.045 0.000 1.159 198 I CA 0.024 61.329 61.300 0.009 0.000 1.423 198 I CB 0.420 38.350 38.000 -0.117 0.000 1.380 198 I HN 0.590 8.800 8.210 -0.000 0.000 0.580 199 E N 2.762 122.986 120.200 0.040 0.000 2.446 199 E HA 0.403 4.759 4.350 0.010 0.000 0.276 199 E C -0.978 175.676 176.600 0.089 0.000 0.969 199 E CA -1.013 55.433 56.400 0.077 0.000 0.800 199 E CB 2.027 31.776 29.700 0.082 0.000 1.341 199 E HN 0.795 9.155 8.360 -0.000 0.000 0.460 200 T N -0.362 114.278 114.554 0.143 0.000 2.889 200 T HA 0.464 4.820 4.350 0.010 0.000 0.291 200 T C -0.239 174.503 174.700 0.070 0.000 0.995 200 T CA -0.819 61.403 62.100 0.203 0.000 1.092 200 T CB 1.091 70.166 68.868 0.347 0.000 0.954 200 T HN 0.209 8.449 8.240 -0.000 0.000 0.506 201 Q N 1.368 121.141 119.800 -0.045 0.000 2.391 201 Q HA 0.398 4.744 4.340 0.010 0.000 0.279 201 Q C -2.960 172.732 176.000 -0.513 0.000 1.028 201 Q CA -2.055 53.548 55.803 -0.334 0.000 0.836 201 Q CB 2.523 31.159 28.738 -0.169 0.000 1.414 201 Q HN 0.524 8.794 8.270 -0.000 0.000 0.397 202 P HA 0.013 4.433 4.420 -0.000 0.000 0.266 202 P C -0.293 176.964 177.300 -0.072 0.000 1.195 202 P CA -0.125 62.685 63.100 -0.483 0.000 0.768 202 P CB 0.342 31.813 31.700 -0.382 0.000 0.838 203 F N 2.949 122.895 119.950 -0.008 0.000 2.518 203 F HA 0.208 4.759 4.527 0.041 0.000 0.359 203 F C 0.296 176.095 175.800 -0.000 0.000 1.118 203 F CA 0.492 58.503 58.000 0.019 0.000 1.287 203 F CB 0.206 39.244 39.000 0.063 0.000 1.132 203 F HN 0.206 8.506 8.300 -0.000 0.000 0.587 204 D N 7.328 127.094 120.400 -1.058 0.000 2.575 204 D HA 0.351 4.997 4.640 0.010 0.000 0.250 204 D C -2.316 173.349 176.300 -1.057 0.000 1.279 204 D CA -2.240 51.293 54.000 -0.778 0.000 0.925 204 D CB 2.119 42.688 40.800 -0.384 0.000 1.261 204 D HN 0.152 8.522 8.370 -0.000 0.000 0.567 205 P HA -0.004 4.416 4.420 -0.000 0.000 0.223 205 P C 0.334 177.505 177.300 -0.215 0.000 1.144 205 P CA 0.972 63.855 63.100 -0.361 0.000 0.783 205 P CB 0.199 31.863 31.700 -0.060 0.000 0.771 206 N N -1.910 116.658 118.700 -0.220 0.000 2.353 206 N HA -0.012 4.734 4.740 0.010 0.000 0.185 206 N C 0.419 175.846 175.510 -0.139 0.000 1.098 206 N CA -0.126 52.841 53.050 -0.138 0.000 0.872 206 N CB -0.080 38.343 38.487 -0.106 0.000 0.970 206 N HN 0.007 8.387 8.380 -0.000 0.000 0.467 207 N N 1.536 120.119 118.700 -0.195 0.000 2.527 207 N HA 0.176 4.922 4.740 0.010 0.000 0.236 207 N C -2.062 173.370 175.510 -0.130 0.000 0.999 207 N CA -1.959 51.003 53.050 -0.148 0.000 0.935 207 N CB 1.467 39.859 38.487 -0.158 0.000 1.132 207 N HN -0.076 8.304 8.380 -0.000 0.000 0.511 208 P HA -0.088 4.332 4.420 -0.000 0.000 0.219 208 P C 0.446 177.654 177.300 -0.153 0.000 1.146 208 P CA 1.328 64.354 63.100 -0.123 0.000 0.808 208 P CB 0.372 32.013 31.700 -0.098 0.000 0.779 209 K N -0.816 119.551 120.400 -0.054 0.000 2.525 209 K HA 0.054 4.380 4.320 0.010 0.000 0.192 209 K C 1.418 178.156 176.600 0.229 0.000 1.029 209 K CA 0.484 56.817 56.287 0.077 0.000 1.029 209 K CB 0.019 32.590 32.500 0.118 0.000 0.814 209 K HN 0.155 8.405 8.250 -0.000 0.000 0.503 210 R N -0.018 120.535 120.500 0.088 0.000 2.472 210 R HA 0.226 4.572 4.340 0.010 0.000 0.279 210 R C -0.277 176.194 176.300 0.284 0.000 0.953 210 R CA -0.151 56.091 56.100 0.237 0.000 1.088 210 R CB 1.252 31.613 30.300 0.102 0.000 1.197 210 R HN -0.069 8.201 8.270 -0.000 0.000 0.536 211 A N 0.952 123.740 122.820 -0.053 0.000 2.394 211 A HA 0.423 4.749 4.320 0.010 0.000 0.333 211 A C -1.471 175.828 177.584 -0.475 0.000 1.397 211 A CA -0.458 51.549 52.037 -0.050 0.000 0.884 211 A CB -0.025 18.965 19.000 -0.016 0.000 1.147 211 A HN 0.243 8.393 8.150 -0.000 0.000 0.505 212 W N 2.698 124.018 121.300 0.034 0.000 2.632 212 W HA 0.674 5.339 4.660 0.008 0.000 0.328 212 W C 0.049 176.543 176.519 -0.043 0.000 1.044 212 W CA -0.587 56.744 57.345 -0.023 0.000 1.225 212 W CB 1.412 30.834 29.460 -0.063 0.000 1.396 212 W HN 0.673 8.853 8.180 -0.000 0.000 0.499 213 I N -0.603 120.042 120.570 0.125 0.000 3.108 213 I HA 0.807 4.983 4.170 0.010 0.000 0.312 213 I C -1.099 175.044 176.117 0.044 0.000 1.095 213 I CA -1.550 59.784 61.300 0.057 0.000 1.000 213 I CB 1.742 39.745 38.000 0.005 0.000 1.229 213 I HN -0.003 8.207 8.210 -0.000 0.000 0.454 214 V N 2.282 122.196 119.914 -0.000 0.000 2.383 214 V HA 0.355 4.481 4.120 0.010 0.000 0.275 214 V C 0.115 176.193 176.094 -0.026 0.000 1.036 214 V CA -0.044 62.234 62.300 -0.036 0.000 0.889 214 V CB 0.859 32.613 31.823 -0.115 0.000 0.985 214 V HN 0.730 8.920 8.190 -0.000 0.000 0.459 215 S N 4.245 119.940 115.700 -0.009 0.000 2.745 215 S HA 0.645 5.121 4.470 0.010 0.000 0.283 215 S C 0.495 175.092 174.600 -0.005 0.000 1.170 215 S CA 0.439 58.633 58.200 -0.009 0.000 1.119 215 S CB 0.352 63.550 63.200 -0.002 0.000 1.035 215 S HN 1.597 9.907 8.310 -0.000 0.000 0.483 216 G N 4.927 113.718 108.800 -0.015 0.000 2.561 216 G HA2 -0.285 3.681 3.960 0.010 0.000 0.289 216 G HA3 -0.285 3.681 3.960 0.010 0.000 0.289 216 G C 0.211 175.111 174.900 -0.000 0.000 1.169 216 G CA 0.275 45.368 45.100 -0.011 0.000 0.980 216 G HN 0.654 8.944 8.290 -0.000 0.000 0.550 217 N N 2.324 121.031 118.700 0.012 0.000 2.376 217 N HA 0.287 5.033 4.740 0.010 0.000 0.249 217 N C 0.384 175.943 175.510 0.082 0.000 1.140 217 N CA 1.062 54.134 53.050 0.036 0.000 0.870 217 N CB 0.502 38.995 38.487 0.011 0.000 1.124 217 N HN 1.002 9.382 8.380 -0.000 0.000 0.505 218 T N -2.235 112.367 114.554 0.080 0.000 2.906 218 T HA 0.509 4.865 4.350 0.010 0.000 0.295 218 T C -0.429 174.330 174.700 0.099 0.000 1.061 218 T CA -0.702 61.472 62.100 0.123 0.000 1.000 218 T CB 1.897 70.799 68.868 0.057 0.000 1.103 218 T HN -0.187 8.053 8.240 -0.000 0.000 0.486 219 I N 2.614 123.246 120.570 0.103 0.000 2.337 219 I HA 0.570 4.746 4.170 0.010 0.000 0.285 219 I C 0.605 176.836 176.117 0.189 0.000 1.041 219 I CA -0.714 60.601 61.300 0.025 0.000 1.199 219 I CB 0.021 37.877 38.000 -0.240 0.000 1.370 219 I HN 0.997 9.207 8.210 -0.000 0.000 0.470 220 A N 6.057 129.003 122.820 0.211 0.000 2.311 220 A HA 0.562 4.888 4.320 0.010 0.000 0.334 220 A C -0.055 177.609 177.584 0.132 0.000 1.139 220 A CA -0.626 51.547 52.037 0.226 0.000 0.830 220 A CB 1.212 20.254 19.000 0.069 0.000 1.234 220 A HN 0.678 8.828 8.150 -0.000 0.000 0.483 221 Q N 0.449 120.136 119.800 -0.188 0.000 2.304 221 Q HA 0.234 4.580 4.340 0.010 0.000 0.260 221 Q C 0.633 176.396 176.000 -0.395 0.000 0.965 221 Q CA -0.431 54.885 55.803 -0.812 0.000 0.898 221 Q CB 0.719 28.931 28.738 -0.877 0.000 1.196 221 Q HN 0.743 9.013 8.270 -0.000 0.000 0.402 222 L N 3.728 124.719 121.223 -0.386 0.000 2.042 222 L HA -0.195 4.151 4.340 0.010 0.000 0.210 222 L C 1.859 178.632 176.870 -0.162 0.000 1.076 222 L CA 2.654 57.375 54.840 -0.199 0.000 0.749 222 L CB -0.504 41.466 42.059 -0.149 0.000 0.893 222 L HN 0.829 9.059 8.230 -0.000 0.000 0.432 223 S N -2.295 113.287 115.700 -0.197 0.000 2.593 223 S HA 0.095 4.571 4.470 0.010 0.000 0.217 223 S C 0.298 174.828 174.600 -0.116 0.000 0.966 223 S CA 0.157 58.277 58.200 -0.134 0.000 0.914 223 S CB -0.271 62.853 63.200 -0.126 0.000 0.776 223 S HN 0.562 8.872 8.310 -0.000 0.000 0.523 224 D N 0.265 120.583 120.400 -0.136 0.000 2.362 224 D HA 0.247 4.893 4.640 0.010 0.000 0.228 224 D C 0.473 176.727 176.300 -0.076 0.000 1.326 224 D CA -0.319 53.628 54.000 -0.088 0.000 0.927 224 D CB 0.609 41.366 40.800 -0.071 0.000 1.501 224 D HN -0.182 8.188 8.370 -0.000 0.000 0.519 225 R N 1.127 121.594 120.500 -0.055 0.000 2.241 225 R HA -0.003 4.343 4.340 0.010 0.000 0.224 225 R C 0.643 176.931 176.300 -0.020 0.000 1.101 225 R CA 0.593 56.672 56.100 -0.035 0.000 0.995 225 R CB -0.094 30.187 30.300 -0.031 0.000 0.870 225 R HN 0.428 8.698 8.270 -0.000 0.000 0.463 226 D N 0.160 120.548 120.400 -0.021 0.000 2.347 226 D HA -0.050 4.596 4.640 0.010 0.000 0.213 226 D C -0.051 176.248 176.300 -0.002 0.000 0.985 226 D CA 0.468 54.455 54.000 -0.021 0.000 0.879 226 D CB -0.093 40.694 40.800 -0.021 0.000 0.919 226 D HN 0.056 8.426 8.370 -0.000 0.000 0.526 227 N N 0.649 119.368 118.700 0.031 0.000 2.457 227 N HA 0.230 4.977 4.740 0.010 0.000 0.250 227 N C -0.864 174.758 175.510 0.188 0.000 0.982 227 N CA -0.451 52.662 53.050 0.105 0.000 0.941 227 N CB 1.099 39.666 38.487 0.133 0.000 1.120 227 N HN -0.206 8.174 8.380 -0.000 0.000 0.505 228 V N 1.259 121.227 119.914 0.090 0.000 3.001 228 V HA 0.615 4.741 4.120 0.010 0.000 0.314 228 V C -0.055 175.986 176.094 -0.089 0.000 1.099 228 V CA -1.127 61.228 62.300 0.092 0.000 0.989 228 V CB 1.367 33.179 31.823 -0.019 0.000 1.040 228 V HN 0.358 8.548 8.190 -0.000 0.000 0.434 229 L N 2.330 123.496 121.223 -0.094 0.000 2.452 229 L HA 0.731 5.077 4.340 0.010 0.000 0.267 229 L C 0.804 177.625 176.870 -0.083 0.000 1.188 229 L CA 0.642 55.377 54.840 -0.175 0.000 0.821 229 L CB 0.743 42.620 42.059 -0.303 0.000 1.102 229 L HN 1.054 9.284 8.230 -0.000 0.000 0.470 230 G N 1.234 109.988 108.800 -0.077 0.000 2.706 230 G HA2 0.525 4.491 3.960 0.010 0.000 0.297 230 G HA3 0.525 4.491 3.960 0.010 0.000 0.297 230 G C -1.404 173.660 174.900 0.274 0.000 1.403 230 G CA -0.441 44.612 45.100 -0.077 0.000 0.954 230 G HN 0.283 8.573 8.290 -0.000 0.000 0.500 231 V N 2.614 122.636 119.914 0.180 0.000 2.546 231 V HA 0.421 4.547 4.120 0.010 0.000 0.284 231 V C -0.213 175.920 176.094 0.066 0.000 1.050 231 V CA -0.522 61.848 62.300 0.117 0.000 0.981 231 V CB 1.307 33.163 31.823 0.055 0.000 0.990 231 V HN 0.517 8.707 8.190 -0.000 0.000 0.474 232 I N 4.692 125.182 120.570 -0.133 0.000 2.439 232 I HA 0.386 4.562 4.170 0.010 0.000 0.283 232 I C 0.265 176.226 176.117 -0.260 0.000 1.023 232 I CA -0.897 60.253 61.300 -0.249 0.000 1.100 232 I CB 1.540 39.258 38.000 -0.469 0.000 1.238 232 I HN 0.611 8.821 8.210 -0.000 0.000 0.445 233 K N 2.653 123.004 120.400 -0.081 0.000 2.414 233 K HA 0.104 4.430 4.320 0.010 0.000 0.272 233 K C 0.640 177.275 176.600 0.057 0.000 0.993 233 K CA 0.100 56.383 56.287 -0.006 0.000 0.964 233 K CB 0.717 33.221 32.500 0.007 0.000 0.925 233 K HN 0.578 8.828 8.250 -0.000 0.000 0.487 234 S N 0.927 116.692 115.700 0.110 0.000 2.579 234 S HA -0.019 4.457 4.470 0.010 0.000 0.275 234 S C 0.221 174.874 174.600 0.087 0.000 1.345 234 S CA -0.406 57.881 58.200 0.145 0.000 1.031 234 S CB 0.472 63.751 63.200 0.130 0.000 0.892 234 S HN 0.466 8.776 8.310 -0.000 0.000 0.529 235 D N 2.176 122.623 120.400 0.078 0.000 2.369 235 D HA 0.187 4.833 4.640 0.010 0.000 0.211 235 D C 0.255 176.576 176.300 0.035 0.000 1.077 235 D CA 0.489 54.516 54.000 0.046 0.000 0.842 235 D CB 0.324 41.145 40.800 0.036 0.000 0.947 235 D HN 0.572 8.942 8.370 -0.000 0.000 0.509 236 K N -0.509 119.916 120.400 0.042 0.000 2.792 236 K HA 0.364 4.690 4.320 0.010 0.000 0.207 236 K C 0.749 177.373 176.600 0.040 0.000 1.103 236 K CA -0.061 56.246 56.287 0.033 0.000 1.048 236 K CB 1.514 34.029 32.500 0.026 0.000 0.777 236 K HN -0.045 8.205 8.250 -0.000 0.000 0.468 237 G N 1.028 109.855 108.800 0.045 0.000 2.168 237 G HA2 -0.360 3.606 3.960 0.010 0.000 0.263 237 G HA3 -0.360 3.606 3.960 0.010 0.000 0.263 237 G C 0.412 175.353 174.900 0.068 0.000 0.977 237 G CA 0.392 45.521 45.100 0.049 0.000 0.659 237 G HN 0.538 8.828 8.290 -0.000 0.000 0.533 238 A N -0.272 122.596 122.820 0.079 0.000 2.257 238 A HA 0.843 5.169 4.320 0.010 0.000 0.290 238 A C 1.026 178.690 177.584 0.132 0.000 1.201 238 A CA 0.756 52.855 52.037 0.104 0.000 0.863 238 A CB 0.364 19.420 19.000 0.093 0.000 1.256 238 A HN 0.964 9.114 8.150 -0.000 0.000 0.506 239 S N -0.652 115.151 115.700 0.172 0.000 2.592 239 S HA 0.488 4.964 4.470 0.010 0.000 0.271 239 S C 0.585 175.298 174.600 0.188 0.000 1.326 239 S CA -0.004 58.318 58.200 0.203 0.000 1.024 239 S CB 0.892 64.266 63.200 0.289 0.000 0.921 239 S HN 1.140 9.450 8.310 -0.000 0.000 0.527 240 A N 2.779 125.696 122.820 0.161 0.000 2.445 240 A HA 0.392 4.718 4.320 0.010 0.000 0.242 240 A C 0.371 178.060 177.584 0.175 0.000 1.075 240 A CA -0.239 51.875 52.037 0.129 0.000 0.777 240 A CB -0.093 18.946 19.000 0.066 0.000 1.013 240 A HN 0.952 9.102 8.150 -0.000 0.000 0.493 241 H N -0.095 119.037 119.070 0.103 0.000 2.713 241 H HA 0.755 5.316 4.556 0.009 0.000 0.340 241 H C -1.231 174.168 175.328 0.120 0.000 1.271 241 H CA -1.241 54.869 56.048 0.102 0.000 1.306 241 H CB 0.911 30.721 29.762 0.079 0.000 1.839 241 H HN 0.383 8.663 8.280 -0.000 0.000 0.627 242 I N 0.661 121.339 120.570 0.181 0.000 2.608 242 I HA 0.325 4.501 4.170 0.010 0.000 0.295 242 I C -0.128 176.101 176.117 0.187 0.000 1.049 242 I CA -0.517 60.856 61.300 0.122 0.000 1.063 242 I CB 1.349 39.376 38.000 0.045 0.000 1.248 242 I HN 0.630 8.840 8.210 -0.000 0.000 0.424 243 C N 3.055 122.504 119.300 0.248 0.000 3.108 243 C HA 0.910 5.376 4.460 0.010 0.000 0.321 243 C C 0.098 175.281 174.990 0.322 0.000 1.357 243 C CA -0.557 58.642 59.018 0.301 0.000 1.562 243 C CB 2.046 29.996 27.740 0.350 0.000 2.003 243 C HN 0.889 9.118 8.230 -0.000 0.000 0.460 244 A N 0.710 123.719 122.820 0.316 0.000 2.330 244 A HA 0.920 5.246 4.320 0.010 0.000 0.313 244 A C -1.187 176.692 177.584 0.490 0.000 1.124 244 A CA -0.310 51.879 52.037 0.253 0.000 0.774 244 A CB 0.586 19.692 19.000 0.176 0.000 1.198 244 A HN 1.247 9.397 8.150 -0.000 0.000 0.465 245 W N 2.038 123.423 121.300 0.141 0.000 2.959 245 W HA 0.599 5.267 4.660 0.013 0.000 0.358 245 W C -0.630 175.983 176.519 0.156 0.000 1.228 245 W CA -0.977 56.455 57.345 0.144 0.000 1.183 245 W CB 0.656 30.190 29.460 0.123 0.000 1.467 245 W HN 0.708 8.888 8.180 -0.000 0.000 0.578 246 K N 2.062 122.664 120.400 0.335 0.000 2.530 246 K HA -0.113 4.213 4.320 0.010 0.000 0.280 246 K C 0.333 176.910 176.600 -0.038 0.000 1.004 246 K CA 0.135 56.507 56.287 0.142 0.000 1.071 246 K CB 0.650 33.268 32.500 0.196 0.000 0.876 246 K HN 0.625 8.875 8.250 -0.000 0.000 0.487 247 Q N 3.319 123.030 119.800 -0.149 0.000 2.263 247 Q HA -0.108 4.238 4.340 0.010 0.000 0.289 247 Q C -0.584 175.260 176.000 -0.260 0.000 1.061 247 Q CA 1.047 56.736 55.803 -0.189 0.000 0.927 247 Q CB 0.421 29.079 28.738 -0.134 0.000 1.154 247 Q HN 0.653 8.924 8.270 -0.000 0.000 0.378 248 H N 3.406 122.446 119.070 -0.049 0.000 2.767 248 H HA 0.203 4.765 4.556 0.010 0.000 0.260 248 H C 0.841 176.175 175.328 0.010 0.000 1.172 248 H CA 0.383 56.451 56.048 0.032 0.000 1.048 248 H CB 0.993 30.839 29.762 0.141 0.000 1.697 248 H HN 0.983 9.263 8.280 -0.000 0.000 0.606 249 G N 1.085 109.904 108.800 0.031 0.000 2.205 249 G HA2 -0.297 3.669 3.960 0.010 0.000 0.269 249 G HA3 -0.297 3.669 3.960 0.010 0.000 0.269 249 G C 0.886 175.791 174.900 0.009 0.000 0.977 249 G CA 0.515 45.620 45.100 0.009 0.000 0.652 249 G HN 0.639 8.929 8.290 -0.000 0.000 0.539 250 G N -0.103 108.714 108.800 0.029 0.000 2.580 250 G HA2 0.614 4.580 3.960 0.010 0.000 0.278 250 G HA3 0.614 4.580 3.960 0.010 0.000 0.278 250 G C -0.362 174.509 174.900 -0.048 0.000 1.212 250 G CA -0.207 44.898 45.100 0.009 0.000 0.939 250 G HN 0.130 8.420 8.290 -0.000 0.000 0.513 251 P HA -0.104 4.316 4.420 -0.000 0.000 0.223 251 P C 1.197 178.384 177.300 -0.189 0.000 1.151 251 P CA 0.820 63.849 63.100 -0.118 0.000 0.787 251 P CB 0.093 31.740 31.700 -0.088 0.000 0.788 252 N N 0.802 119.431 118.700 -0.119 0.000 2.364 252 N HA -0.188 4.558 4.740 0.010 0.000 0.183 252 N C 1.272 176.628 175.510 -0.258 0.000 1.022 252 N CA 1.175 54.152 53.050 -0.122 0.000 0.883 252 N CB -1.199 37.321 38.487 0.054 0.000 0.965 252 N HN 0.306 8.686 8.380 -0.000 0.000 0.438 253 Q N -0.505 119.135 119.800 -0.268 0.000 2.189 253 Q HA 0.260 4.606 4.340 0.010 0.000 0.221 253 Q C -0.572 175.236 176.000 -0.319 0.000 0.848 253 Q CA -0.076 55.534 55.803 -0.321 0.000 1.007 253 Q CB 0.548 29.097 28.738 -0.316 0.000 1.116 253 Q HN 0.312 8.582 8.270 -0.000 0.000 0.481 254 K N 0.389 120.489 120.400 -0.500 0.000 2.324 254 K HA 0.546 4.872 4.320 0.010 0.000 0.253 254 K C -1.124 175.080 176.600 -0.660 0.000 0.932 254 K CA -0.422 55.642 56.287 -0.371 0.000 0.799 254 K CB 1.525 33.901 32.500 -0.206 0.000 1.154 254 K HN -0.124 8.126 8.250 -0.000 0.000 0.425 255 F N 1.499 121.422 119.950 -0.044 0.000 2.613 255 F HA 0.538 5.073 4.527 0.014 0.000 0.314 255 F C -0.257 175.530 175.800 -0.022 0.000 1.075 255 F CA -0.944 57.038 58.000 -0.030 0.000 0.945 255 F CB 1.409 40.384 39.000 -0.042 0.000 1.310 255 F HN 0.180 8.480 8.300 -0.000 0.000 0.467 256 I N 3.505 124.197 120.570 0.203 0.000 2.433 256 I HA 0.343 4.519 4.170 0.010 0.000 0.292 256 I C -0.954 175.240 176.117 0.128 0.000 1.001 256 I CA -0.765 60.603 61.300 0.114 0.000 1.119 256 I CB 1.564 39.610 38.000 0.077 0.000 1.289 256 I HN 0.257 8.467 8.210 -0.000 0.000 0.438 257 I N 5.515 126.120 120.570 0.060 0.000 2.337 257 I HA 0.216 4.392 4.170 0.010 0.000 0.291 257 I C 0.264 176.443 176.117 0.105 0.000 1.046 257 I CA 0.026 61.344 61.300 0.030 0.000 1.324 257 I CB 0.671 38.552 38.000 -0.199 0.000 1.409 257 I HN 0.669 8.879 8.210 -0.000 0.000 0.494 258 E N 4.626 124.976 120.200 0.251 0.000 2.155 258 E HA 0.307 4.663 4.350 0.010 0.000 0.264 258 E C -0.607 176.231 176.600 0.397 0.000 0.886 258 E CA -0.411 56.153 56.400 0.273 0.000 0.752 258 E CB 1.141 30.993 29.700 0.252 0.000 1.133 258 E HN 0.551 8.911 8.360 -0.000 0.000 0.414 259 S N 3.033 118.904 115.700 0.285 0.000 2.558 259 S HA -0.068 4.408 4.470 0.010 0.000 0.288 259 S C 0.393 175.198 174.600 0.342 0.000 1.318 259 S CA -0.055 58.324 58.200 0.298 0.000 1.056 259 S CB 0.782 64.095 63.200 0.188 0.000 0.853 259 S HN 0.657 8.967 8.310 -0.000 0.000 0.505 260 E N 0.000 120.389 120.200 0.315 0.000 2.725 260 E HA 0.000 4.356 4.350 0.010 0.000 0.291 260 E CA 0.000 56.572 56.400 0.287 0.000 0.976 260 E CB 0.000 29.811 29.700 0.185 0.000 0.812 260 E HN 0.000 8.360 8.360 -0.000 0.000 0.440