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 2roc_1_A DATA FIRST_RESID 147 DATA SEQUENCE GPLGSEDDLY RQSLEIISRY LREQATGSKD SKPLGEAGAA GRRALETLRR DATA SEQUENCE VGDGVQRNHE TAFQGMLRKL DIKNEGDVKS FSRVMVHVFK DGVTNWGRIV DATA SEQUENCE TLISFGAFVA KHLKSVNQES FIEPLAETIT DVLVRTKRDW LVKQRGWDGF DATA SEQUENCE VEFFHVQDLE GG 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 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 147 G C 0.000 174.905 174.900 0.008 0.000 0.946 147 G CA 0.000 45.104 45.100 0.006 0.000 0.502 148 P HA 0.254 4.680 4.420 0.010 0.000 0.341 148 P C 1.314 178.621 177.300 0.011 0.000 1.332 148 P CA -1.232 61.873 63.100 0.009 0.000 0.769 148 P CB 0.973 32.677 31.700 0.007 0.000 1.726 149 L N -1.619 119.611 121.223 0.012 0.000 2.187 149 L HA -0.286 4.064 4.340 0.018 0.000 0.213 149 L C 2.318 179.196 176.870 0.014 0.000 1.100 149 L CA 2.214 57.062 54.840 0.015 0.000 0.765 149 L CB -0.933 41.134 42.059 0.014 0.000 0.904 149 L HN 0.027 8.264 8.230 0.011 0.000 0.437 150 G N -3.063 105.742 108.800 0.010 0.000 2.559 150 G HA2 -0.165 3.800 3.960 0.007 0.000 0.216 150 G HA3 -0.165 3.798 3.960 0.004 0.000 0.216 150 G C 0.679 175.582 174.900 0.005 0.000 1.126 150 G CA 1.137 46.241 45.100 0.007 0.000 0.778 150 G HN 0.037 8.302 8.290 0.008 0.030 0.543 151 S N -2.039 113.666 115.700 0.008 0.000 2.517 151 S HA 0.177 4.647 4.470 -0.001 0.000 0.214 151 S C -0.114 174.494 174.600 0.013 0.000 0.991 151 S CA 0.277 58.480 58.200 0.006 0.000 0.906 151 S CB 0.806 64.010 63.200 0.006 0.000 0.789 151 S HN -0.383 7.747 8.310 0.010 0.186 0.513 152 E N 1.558 121.771 120.200 0.022 0.000 2.366 152 E HA 0.021 4.396 4.350 0.042 0.000 0.266 152 E C -0.611 176.016 176.600 0.044 0.000 1.051 152 E CA 0.065 56.486 56.400 0.037 0.000 0.884 152 E CB 0.613 30.336 29.700 0.038 0.000 1.006 152 E HN -0.660 7.544 8.360 0.019 0.168 0.417 153 D N 2.478 122.921 120.400 0.073 0.000 2.378 153 D HA 0.128 4.810 4.640 0.071 0.000 0.265 153 D C -0.343 176.044 176.300 0.145 0.000 1.229 153 D CA -1.134 52.924 54.000 0.097 0.000 0.914 153 D CB 1.071 41.922 40.800 0.084 0.000 1.140 153 D HN 0.090 8.512 8.370 0.086 0.000 0.516 154 D N 4.614 125.081 120.400 0.110 0.000 2.264 154 D HA -0.184 4.522 4.640 0.109 0.000 0.208 154 D C 1.316 177.703 176.300 0.145 0.000 0.966 154 D CA 2.530 56.597 54.000 0.112 0.000 0.864 154 D CB 0.554 41.403 40.800 0.083 0.000 0.933 154 D HN 0.338 8.759 8.370 0.085 0.000 0.499 155 L N 0.408 121.725 121.223 0.157 0.000 2.056 155 L HA -0.224 4.235 4.340 0.199 0.000 0.207 155 L C 2.042 179.073 176.870 0.268 0.000 1.078 155 L CA 2.818 57.771 54.840 0.188 0.000 0.749 155 L CB -0.662 41.473 42.059 0.128 0.000 0.901 155 L HN -0.424 7.937 8.230 0.131 -0.053 0.433 156 Y N 0.791 121.149 120.300 0.097 0.000 2.165 156 Y HA -0.286 4.331 4.550 0.111 0.000 0.286 156 Y C 2.194 178.159 175.900 0.108 0.000 1.155 156 Y CA 2.938 61.097 58.100 0.099 0.000 1.164 156 Y CB -0.555 37.946 38.460 0.068 0.000 0.978 156 Y HN 0.145 8.869 8.280 0.314 -0.255 0.513 157 R N -2.111 118.457 120.500 0.113 0.000 2.073 157 R HA -0.433 3.857 4.340 -0.083 0.000 0.234 157 R C 2.335 178.651 176.300 0.026 0.000 1.134 157 R CA 3.515 59.622 56.100 0.012 0.000 0.952 157 R CB -0.636 29.694 30.300 0.049 0.000 0.850 157 R HN -0.566 7.744 8.270 0.196 0.078 0.433 158 Q N -0.608 119.261 119.800 0.115 0.000 2.046 158 Q HA -0.319 4.047 4.340 0.043 0.000 0.200 158 Q C 2.004 178.119 176.000 0.191 0.000 0.975 158 Q CA 3.459 59.344 55.803 0.136 0.000 0.836 158 Q CB 0.083 28.968 28.738 0.245 0.000 0.896 158 Q HN -0.387 7.975 8.270 0.154 0.000 0.428 159 S N 1.264 117.212 115.700 0.412 0.000 2.353 159 S HA -0.347 4.674 4.470 0.919 0.000 0.222 159 S C 2.161 176.883 174.600 0.204 0.000 1.035 159 S CA 3.901 62.425 58.200 0.539 0.000 1.025 159 S CB -0.507 62.976 63.200 0.472 0.000 0.902 159 S HN 0.450 8.877 8.310 0.381 0.111 0.440 160 L N 1.919 123.150 121.223 0.014 0.000 2.013 160 L HA -0.343 3.960 4.340 -0.063 0.000 0.212 160 L C 2.398 179.233 176.870 -0.060 0.000 1.073 160 L CA 3.247 58.024 54.840 -0.105 0.000 0.753 160 L CB -0.399 41.467 42.059 -0.322 0.000 0.890 160 L HN 0.420 8.524 8.230 -0.028 0.109 0.432 161 E N -0.070 120.092 120.200 -0.062 0.000 2.038 161 E HA -0.304 4.007 4.350 -0.066 0.000 0.195 161 E C 2.629 179.175 176.600 -0.091 0.000 1.000 161 E CA 2.823 59.181 56.400 -0.071 0.000 0.803 161 E CB -0.247 29.411 29.700 -0.070 0.000 0.750 161 E HN -0.520 7.807 8.360 -0.055 0.000 0.448 162 I N -1.081 119.394 120.570 -0.158 0.000 2.179 162 I HA -0.578 3.446 4.170 -0.244 0.000 0.242 162 I C 1.997 178.033 176.117 -0.135 0.000 1.088 162 I CA 4.664 65.795 61.300 -0.282 0.000 1.357 162 I CB 0.131 37.679 38.000 -0.755 0.000 1.051 162 I HN 0.091 8.215 8.210 -0.144 0.000 0.409 163 I N -0.777 119.777 120.570 -0.026 0.000 2.163 163 I HA -0.624 3.612 4.170 0.111 0.000 0.240 163 I C 1.943 178.124 176.117 0.106 0.000 1.081 163 I CA 4.708 66.065 61.300 0.095 0.000 1.353 163 I CB -0.365 37.731 38.000 0.161 0.000 1.054 163 I HN 0.587 8.692 8.210 0.006 0.109 0.407 164 S N 0.830 116.556 115.700 0.044 0.000 2.370 164 S HA -0.409 4.079 4.470 0.030 0.000 0.226 164 S C 2.279 176.888 174.600 0.016 0.000 1.033 164 S CA 4.171 62.383 58.200 0.020 0.000 1.011 164 S CB -0.328 62.864 63.200 -0.014 0.000 0.852 164 S HN -0.027 8.296 8.310 0.023 0.000 0.457 165 R N 1.844 122.348 120.500 0.007 0.000 2.073 165 R HA -0.343 3.987 4.340 -0.017 0.000 0.234 165 R C 2.166 178.482 176.300 0.027 0.000 1.134 165 R CA 3.263 59.362 56.100 -0.001 0.000 0.952 165 R CB -0.193 30.094 30.300 -0.022 0.000 0.850 165 R HN -0.648 7.617 8.270 -0.007 0.000 0.433 166 Y N 1.369 121.632 120.300 -0.062 0.000 2.128 166 Y HA -0.426 4.096 4.550 -0.047 0.000 0.284 166 Y C 1.882 177.775 175.900 -0.011 0.000 1.154 166 Y CA 3.573 61.647 58.100 -0.043 0.000 1.149 166 Y CB -0.127 38.302 38.460 -0.051 0.000 0.976 166 Y HN 0.083 8.451 8.280 0.146 0.000 0.505 167 L N -2.466 118.753 121.223 -0.006 0.000 2.046 167 L HA -0.509 3.732 4.340 -0.165 0.000 0.208 167 L C 2.392 179.197 176.870 -0.108 0.000 1.077 167 L CA 3.745 58.539 54.840 -0.077 0.000 0.747 167 L CB -0.855 41.219 42.059 0.025 0.000 0.896 167 L HN 0.494 8.807 8.230 0.139 0.000 0.432 168 R N -1.322 119.137 120.500 -0.069 0.000 2.075 168 R HA -0.386 3.921 4.340 -0.056 0.000 0.232 168 R C 2.407 178.657 176.300 -0.083 0.000 1.126 168 R CA 4.186 60.248 56.100 -0.063 0.000 0.963 168 R CB -0.166 30.108 30.300 -0.043 0.000 0.858 168 R HN 0.070 8.316 8.270 -0.039 0.000 0.435 169 E N 0.452 120.591 120.200 -0.102 0.000 2.072 169 E HA -0.264 4.044 4.350 -0.071 0.000 0.191 169 E C 2.535 179.051 176.600 -0.140 0.000 0.985 169 E CA 2.588 58.927 56.400 -0.101 0.000 0.801 169 E CB -0.710 28.942 29.700 -0.081 0.000 0.750 169 E HN 0.348 8.651 8.360 -0.096 0.000 0.452 170 Q N -0.704 118.947 119.800 -0.249 0.000 2.079 170 Q HA -0.331 3.890 4.340 -0.199 0.000 0.200 170 Q C 2.685 178.610 176.000 -0.124 0.000 0.974 170 Q CA 2.829 58.480 55.803 -0.252 0.000 0.840 170 Q CB -0.068 28.380 28.738 -0.482 0.000 0.898 170 Q HN 0.007 8.080 8.270 -0.330 0.000 0.430 171 A N -3.277 119.478 122.820 -0.108 0.000 1.972 171 A HA -0.135 4.162 4.320 -0.038 0.000 0.219 171 A C 1.489 179.044 177.584 -0.047 0.000 1.169 171 A CA 2.419 54.421 52.037 -0.058 0.000 0.635 171 A CB -0.212 18.758 19.000 -0.051 0.000 0.810 171 A HN 0.117 8.076 8.150 -0.138 0.108 0.446 172 T N -5.742 108.780 114.554 -0.053 0.000 3.060 172 T HA -0.017 4.313 4.350 -0.035 0.000 0.249 172 T C 1.247 175.926 174.700 -0.034 0.000 1.079 172 T CA -0.112 61.964 62.100 -0.040 0.000 1.013 172 T CB 1.096 69.940 68.868 -0.039 0.000 0.975 172 T HN -0.546 7.628 8.240 -0.069 0.024 0.518 173 G N 1.561 110.337 108.800 -0.040 0.000 2.148 173 G HA2 -0.330 3.612 3.960 -0.029 0.000 0.254 173 G HA3 -0.330 3.619 3.960 -0.017 0.000 0.254 173 G C -0.079 174.804 174.900 -0.028 0.000 0.981 173 G CA 0.348 45.431 45.100 -0.029 0.000 0.670 173 G HN -0.340 7.735 8.290 -0.056 0.182 0.528 174 S N 2.178 117.856 115.700 -0.037 0.000 2.498 174 S HA -0.055 4.401 4.470 -0.022 0.000 0.314 174 S C 0.028 174.611 174.600 -0.028 0.000 1.141 174 S CA 0.532 58.714 58.200 -0.030 0.000 1.087 174 S CB -0.155 63.026 63.200 -0.033 0.000 1.178 174 S HN -0.231 7.997 8.310 -0.047 0.054 0.533 175 K N 2.497 122.887 120.400 -0.017 0.000 2.365 175 K HA -0.182 4.133 4.320 -0.008 0.000 0.199 175 K C -0.631 175.966 176.600 -0.006 0.000 1.045 175 K CA 1.612 57.894 56.287 -0.008 0.000 0.962 175 K CB 0.425 32.925 32.500 0.000 0.000 0.759 175 K HN -0.593 7.649 8.250 -0.014 0.000 0.469 176 D N -0.181 120.212 120.400 -0.011 0.000 2.485 176 D HA 0.162 4.797 4.640 -0.008 0.000 0.221 176 D C -0.981 175.310 176.300 -0.015 0.000 1.112 176 D CA -0.481 53.513 54.000 -0.011 0.000 0.911 176 D CB -0.540 40.254 40.800 -0.010 0.000 1.019 176 D HN -0.386 7.914 8.370 -0.014 0.062 0.516 177 S N 2.009 117.700 115.700 -0.014 0.000 2.525 177 S HA 0.120 4.577 4.470 -0.021 0.000 0.290 177 S C -0.104 174.483 174.600 -0.021 0.000 1.152 177 S CA -0.578 57.611 58.200 -0.019 0.000 1.072 177 S CB 1.463 64.654 63.200 -0.015 0.000 1.027 177 S HN -0.196 8.108 8.310 -0.010 0.000 0.500 178 K N 3.980 124.366 120.400 -0.024 0.000 2.484 178 K HA 0.049 4.356 4.320 -0.022 0.000 0.280 178 K C -1.257 175.324 176.600 -0.031 0.000 1.013 178 K CA -1.349 54.923 56.287 -0.025 0.000 1.029 178 K CB 0.207 32.691 32.500 -0.026 0.000 0.902 178 K HN 0.362 8.597 8.250 -0.025 0.000 0.481 179 P HA -0.121 4.276 4.420 -0.037 0.000 0.266 179 P C -0.048 177.225 177.300 -0.045 0.000 1.186 179 P CA 0.029 63.108 63.100 -0.035 0.000 0.767 179 P CB 0.426 32.110 31.700 -0.027 0.000 0.820 180 L N 4.514 125.702 121.223 -0.059 0.000 2.855 180 L HA -0.011 4.280 4.340 -0.081 0.000 0.257 180 L C 1.232 178.069 176.870 -0.055 0.000 1.206 180 L CA -0.368 54.426 54.840 -0.075 0.000 1.042 180 L CB -2.725 39.268 42.059 -0.110 0.000 1.321 180 L HN 0.452 8.647 8.230 -0.059 0.000 0.417 181 G N 0.633 109.410 108.800 -0.039 0.000 2.440 181 G HA2 -0.337 3.609 3.960 -0.023 0.000 0.218 181 G HA3 -0.337 3.610 3.960 -0.023 0.000 0.218 181 G C 0.792 175.678 174.900 -0.023 0.000 1.154 181 G CA 2.004 47.088 45.100 -0.027 0.000 0.767 181 G HN -0.012 8.122 8.290 -0.038 0.133 0.552 182 E N -0.896 119.287 120.200 -0.027 0.000 2.482 182 E HA -0.033 4.308 4.350 -0.014 0.000 0.196 182 E C -0.012 176.574 176.600 -0.023 0.000 1.047 182 E CA 1.125 57.512 56.400 -0.022 0.000 0.869 182 E CB -0.465 29.220 29.700 -0.024 0.000 0.836 182 E HN 0.086 8.426 8.360 -0.032 0.000 0.520 183 A N -2.219 120.578 122.820 -0.038 0.000 1.944 183 A HA 0.140 4.445 4.320 -0.025 0.000 0.209 183 A C -0.301 177.272 177.584 -0.018 0.000 1.328 183 A CA 0.341 52.351 52.037 -0.044 0.000 0.693 183 A CB 2.049 20.984 19.000 -0.108 0.000 0.994 183 A HN -0.357 7.569 8.150 -0.046 0.197 0.485 184 G N -2.377 106.404 108.800 -0.030 0.000 2.358 184 G HA2 0.032 3.996 3.960 0.007 0.000 0.301 184 G HA3 0.032 4.003 3.960 0.019 0.000 0.301 184 G C -0.655 174.235 174.900 -0.017 0.000 1.539 184 G CA -0.393 44.705 45.100 -0.004 0.000 0.893 184 G HN -0.206 7.945 8.290 -0.050 0.109 0.636 185 A N 1.434 124.254 122.820 -0.001 0.000 1.908 185 A HA -0.238 4.074 4.320 -0.014 0.000 0.218 185 A C 1.311 178.888 177.584 -0.011 0.000 1.181 185 A CA 2.704 54.737 52.037 -0.006 0.000 0.627 185 A CB -0.259 18.744 19.000 0.004 0.000 0.818 185 A HN 0.488 8.645 8.150 0.011 0.000 0.445 186 A N -3.214 119.611 122.820 0.009 0.000 2.206 186 A HA -0.055 4.266 4.320 0.002 0.000 0.211 186 A C 1.832 179.403 177.584 -0.021 0.000 1.158 186 A CA 0.892 52.940 52.037 0.017 0.000 0.761 186 A CB -0.766 18.279 19.000 0.075 0.000 0.801 186 A HN 0.153 8.318 8.150 0.026 0.000 0.473 187 G N -1.533 107.219 108.800 -0.082 0.000 2.422 187 G HA2 -0.379 3.368 3.960 -0.354 0.000 0.218 187 G HA3 -0.379 3.446 3.960 -0.225 0.000 0.218 187 G C 0.679 175.470 174.900 -0.182 0.000 1.146 187 G CA 1.791 46.761 45.100 -0.215 0.000 0.769 187 G HN 0.050 8.104 8.290 -0.056 0.202 0.547 188 R N 1.056 121.491 120.500 -0.109 0.000 2.073 188 R HA -0.363 3.922 4.340 -0.091 0.000 0.234 188 R C 1.756 178.007 176.300 -0.082 0.000 1.134 188 R CA 3.405 59.454 56.100 -0.085 0.000 0.952 188 R CB -0.125 30.141 30.300 -0.057 0.000 0.850 188 R HN -0.620 7.599 8.270 -0.086 0.000 0.433 189 R N -1.426 119.028 120.500 -0.077 0.000 2.081 189 R HA -0.325 3.948 4.340 -0.111 0.000 0.235 189 R C 2.323 178.564 176.300 -0.099 0.000 1.131 189 R CA 3.445 59.485 56.100 -0.101 0.000 0.960 189 R CB -0.276 29.965 30.300 -0.098 0.000 0.856 189 R HN -0.257 7.974 8.270 -0.065 0.000 0.436 190 A N 0.227 123.027 122.820 -0.034 0.000 1.898 190 A HA -0.265 4.236 4.320 0.301 0.000 0.216 190 A C 1.732 179.316 177.584 -0.001 0.000 1.181 190 A CA 3.206 55.318 52.037 0.124 0.000 0.620 190 A CB -0.510 18.547 19.000 0.095 0.000 0.819 190 A HN 0.203 8.254 8.150 -0.050 0.069 0.442 191 L N -0.676 120.463 121.223 -0.141 0.000 1.994 191 L HA -0.410 3.814 4.340 -0.194 0.000 0.208 191 L C 1.775 178.635 176.870 -0.018 0.000 1.071 191 L CA 3.612 58.381 54.840 -0.118 0.000 0.745 191 L CB -0.279 41.722 42.059 -0.097 0.000 0.892 191 L HN 0.403 8.346 8.230 -0.166 0.187 0.431 192 E N -2.828 117.359 120.200 -0.022 0.000 2.110 192 E HA -0.363 4.008 4.350 0.035 0.000 0.193 192 E C 2.733 179.338 176.600 0.009 0.000 0.988 192 E CA 3.019 59.419 56.400 0.001 0.000 0.804 192 E CB -0.646 29.037 29.700 -0.027 0.000 0.745 192 E HN 0.064 8.394 8.360 -0.050 0.000 0.458 193 T N 2.712 117.244 114.554 -0.037 0.000 2.770 193 T HA -0.222 4.124 4.350 -0.007 0.000 0.263 193 T C 1.711 176.484 174.700 0.122 0.000 1.039 193 T CA 4.386 66.470 62.100 -0.026 0.000 1.142 193 T CB -0.041 68.677 68.868 -0.251 0.000 0.868 193 T HN -0.179 8.021 8.240 -0.066 0.000 0.435 194 L N 1.957 123.271 121.223 0.152 0.000 2.012 194 L HA -0.356 4.097 4.340 0.190 0.000 0.210 194 L C 1.357 178.232 176.870 0.009 0.000 1.073 194 L CA 3.539 58.407 54.840 0.046 0.000 0.748 194 L CB -0.148 41.748 42.059 -0.273 0.000 0.891 194 L HN 0.506 8.714 8.230 0.153 0.114 0.431 195 R N -1.943 118.623 120.500 0.110 0.000 2.081 195 R HA -0.342 4.392 4.340 0.656 0.000 0.235 195 R C 2.233 178.657 176.300 0.206 0.000 1.131 195 R CA 3.436 59.750 56.100 0.357 0.000 0.960 195 R CB -0.302 30.210 30.300 0.353 0.000 0.856 195 R HN -0.041 8.269 8.270 0.067 0.000 0.436 196 R N -0.807 119.783 120.500 0.151 0.000 2.073 196 R HA -0.249 4.156 4.340 0.107 0.000 0.234 196 R C 2.848 179.234 176.300 0.143 0.000 1.134 196 R CA 2.979 59.157 56.100 0.129 0.000 0.952 196 R CB -0.469 29.906 30.300 0.126 0.000 0.850 196 R HN -0.453 7.898 8.270 0.135 0.000 0.433 197 V N -0.682 119.349 119.914 0.194 0.000 2.307 197 V HA -0.457 3.791 4.120 0.213 0.000 0.245 197 V C 1.605 177.793 176.094 0.157 0.000 1.045 197 V CA 4.127 66.567 62.300 0.233 0.000 1.024 197 V CB -0.299 31.767 31.823 0.405 0.000 0.651 197 V HN 0.136 8.449 8.190 0.206 0.000 0.449 198 G N -0.695 108.194 108.800 0.147 0.000 2.459 198 G HA2 -0.461 3.531 3.960 0.052 0.000 0.217 198 G HA3 -0.461 3.612 3.960 0.187 0.000 0.217 198 G C 0.858 175.730 174.900 -0.046 0.000 1.183 198 G CA 2.413 47.566 45.100 0.088 0.000 0.776 198 G HN 0.506 8.786 8.290 0.169 0.111 0.552 199 D N 2.079 122.490 120.400 0.018 0.000 2.178 199 D HA -0.221 4.345 4.640 -0.125 0.000 0.201 199 D C 2.399 178.652 176.300 -0.079 0.000 0.980 199 D CA 3.695 57.666 54.000 -0.050 0.000 0.842 199 D CB 0.018 40.829 40.800 0.018 0.000 0.948 199 D HN 0.107 8.433 8.370 0.105 0.107 0.472 200 G N -0.198 108.590 108.800 -0.020 0.000 2.404 200 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.215 200 G HA3 -0.215 3.822 3.960 0.034 -0.056 0.215 200 G C 1.361 176.237 174.900 -0.040 0.000 1.174 200 G CA 2.158 47.252 45.100 -0.009 0.000 0.780 200 G HN -0.328 7.873 8.290 0.027 0.105 0.537 201 V N -0.273 119.621 119.914 -0.034 0.000 2.490 201 V HA -0.397 3.822 4.120 0.164 0.000 0.250 201 V C 2.158 178.138 176.094 -0.190 0.000 1.061 201 V CA 2.445 64.767 62.300 0.036 0.000 1.064 201 V CB -0.707 31.212 31.823 0.160 0.000 0.670 201 V HN 0.455 8.531 8.190 -0.011 0.107 0.461 202 Q N -0.299 119.126 119.800 -0.624 0.000 2.079 202 Q HA -0.337 3.218 4.340 -1.309 0.000 0.200 202 Q C 2.203 178.054 176.000 -0.249 0.000 0.974 202 Q CA 4.204 59.500 55.803 -0.845 0.000 0.840 202 Q CB -0.259 27.814 28.738 -1.107 0.000 0.898 202 Q HN -0.390 7.547 8.270 -0.535 0.012 0.430 203 R N -1.226 119.183 120.500 -0.152 0.000 2.073 203 R HA -0.251 4.088 4.340 -0.002 0.000 0.229 203 R C 3.193 179.473 176.300 -0.033 0.000 1.120 203 R CA 3.263 59.337 56.100 -0.043 0.000 0.967 203 R CB -0.184 30.098 30.300 -0.031 0.000 0.862 203 R HN -0.460 7.700 8.270 -0.184 0.000 0.436 204 N N -1.630 117.021 118.700 -0.082 0.000 2.289 204 N HA -0.211 4.437 4.740 -0.153 0.000 0.184 204 N C 0.780 176.094 175.510 -0.326 0.000 1.016 204 N CA 2.578 55.501 53.050 -0.211 0.000 0.872 204 N CB 0.467 38.782 38.487 -0.287 0.000 0.973 204 N HN 0.125 8.351 8.380 -0.076 0.108 0.433 205 H N -2.034 117.126 119.070 0.150 0.000 2.534 205 H HA 0.352 4.992 4.556 0.140 0.000 0.250 205 H C -0.601 174.876 175.328 0.248 0.000 1.256 205 H CA -1.856 54.321 56.048 0.215 0.000 1.000 205 H CB -0.886 29.071 29.762 0.325 0.000 1.801 205 H HN -0.367 7.959 8.280 0.117 0.024 0.569 206 E N 0.493 120.826 120.200 0.222 0.000 2.048 206 E HA -0.407 4.228 4.350 0.246 -0.138 0.202 206 E C 1.927 178.676 176.600 0.248 0.000 1.021 206 E CA 4.861 61.394 56.400 0.221 0.000 0.825 206 E CB -0.276 29.511 29.700 0.144 0.000 0.756 206 E HN -0.654 7.725 8.360 0.131 0.059 0.454 207 T N -3.129 111.533 114.554 0.180 0.000 2.788 207 T HA -0.313 4.115 4.350 0.131 0.000 0.268 207 T C 1.027 175.808 174.700 0.134 0.000 1.044 207 T CA 3.138 65.322 62.100 0.139 0.000 1.139 207 T CB -0.548 68.378 68.868 0.096 0.000 0.867 207 T HN 0.117 8.450 8.240 0.155 0.000 0.454 208 A N 1.071 123.980 122.820 0.147 0.000 1.872 208 A HA -0.172 4.143 4.320 -0.008 0.000 0.214 208 A C 2.199 179.796 177.584 0.021 0.000 1.187 208 A CA 2.383 54.442 52.037 0.036 0.000 0.614 208 A CB -0.533 18.449 19.000 -0.031 0.000 0.826 208 A HN -0.437 7.741 8.150 0.201 0.092 0.442 209 F N -1.209 118.825 119.950 0.139 0.000 2.098 209 F HA -0.426 4.208 4.527 0.179 0.000 0.294 209 F C 2.427 178.473 175.800 0.411 0.000 1.107 209 F CA 4.985 63.117 58.000 0.220 0.000 1.234 209 F CB 0.202 39.250 39.000 0.079 0.000 1.002 209 F HN 0.580 9.017 8.300 0.419 0.114 0.472 210 Q N -2.532 117.632 119.800 0.607 0.000 2.167 210 Q HA -0.314 4.292 4.340 0.443 0.000 0.202 210 Q C 2.843 178.956 176.000 0.188 0.000 0.970 210 Q CA 3.190 59.239 55.803 0.411 0.000 0.855 210 Q CB -0.321 28.599 28.738 0.303 0.000 0.911 210 Q HN 0.599 9.085 8.270 0.539 0.107 0.438 211 G N -0.748 108.146 108.800 0.157 0.000 2.414 211 G HA2 -0.263 3.728 3.960 0.052 0.000 0.215 211 G HA3 -0.263 3.844 3.960 0.052 -0.116 0.215 211 G C 0.877 175.806 174.900 0.048 0.000 1.188 211 G CA 1.901 47.044 45.100 0.071 0.000 0.783 211 G HN -0.257 8.033 8.290 0.190 0.114 0.537 212 M N 0.878 120.507 119.600 0.049 0.000 2.213 212 M HA -0.278 4.185 4.480 -0.027 0.000 0.263 212 M C 1.637 178.031 176.300 0.156 0.000 1.062 212 M CA 3.122 58.433 55.300 0.019 0.000 1.105 212 M CB -0.138 32.378 32.600 -0.140 0.000 1.385 212 M HN -0.219 8.102 8.290 0.051 0.000 0.417 213 L N 0.329 121.703 121.223 0.253 0.000 2.046 213 L HA -0.299 4.219 4.340 0.296 0.000 0.208 213 L C 1.190 178.013 176.870 -0.078 0.000 1.077 213 L CA 3.001 57.936 54.840 0.159 0.000 0.747 213 L CB -0.267 41.828 42.059 0.059 0.000 0.896 213 L HN -0.086 8.298 8.230 0.283 0.016 0.432 214 R N -3.404 117.045 120.500 -0.085 0.000 2.096 214 R HA -0.324 3.893 4.340 -0.206 0.000 0.235 214 R C 2.208 178.486 176.300 -0.037 0.000 1.127 214 R CA 2.179 58.217 56.100 -0.104 0.000 0.968 214 R CB -0.260 30.010 30.300 -0.050 0.000 0.861 214 R HN -0.525 7.732 8.270 -0.021 0.000 0.440 215 K N -1.810 118.587 120.400 -0.004 0.000 2.062 215 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 215 K C 1.991 178.605 176.600 0.024 0.000 1.051 215 K CA 2.498 58.788 56.287 0.005 0.000 0.941 215 K CB 0.130 32.626 32.500 -0.006 0.000 0.719 215 K HN -0.690 7.453 8.250 0.007 0.110 0.440 216 L N -0.824 120.435 121.223 0.059 0.000 2.648 216 L HA 0.009 4.393 4.340 0.073 0.000 0.238 216 L C -1.763 175.152 176.870 0.076 0.000 1.316 216 L CA -0.677 54.219 54.840 0.094 0.000 1.241 216 L CB -1.598 40.578 42.059 0.194 0.000 1.499 216 L HN -0.584 7.692 8.230 0.077 0.000 0.411 217 D N 2.160 122.587 120.400 0.046 0.000 2.312 217 D HA 0.006 4.708 4.640 0.103 0.000 0.252 217 D C -0.981 175.327 176.300 0.013 0.000 1.150 217 D CA -0.290 53.747 54.000 0.062 0.000 0.870 217 D CB 1.651 42.494 40.800 0.072 0.000 1.153 217 D HN -0.695 7.633 8.370 0.034 0.063 0.457 218 I N 4.779 125.338 120.570 -0.018 0.000 2.452 218 I HA -0.215 3.998 4.170 -0.149 -0.133 0.287 218 I C -0.141 175.757 176.117 -0.366 0.000 1.079 218 I CA -0.923 60.263 61.300 -0.191 0.000 1.387 218 I CB -1.739 36.123 38.000 -0.230 0.000 1.404 218 I HN 0.517 8.760 8.210 0.055 0.000 0.522 219 K N 4.172 124.323 120.400 -0.415 0.000 2.544 219 K HA 0.231 4.308 4.320 -0.404 0.000 0.213 219 K C -0.373 175.968 176.600 -0.432 0.000 1.392 219 K CA -0.838 55.219 56.287 -0.382 0.000 0.980 219 K CB 2.821 35.230 32.500 -0.152 0.000 1.177 219 K HN 0.962 9.544 8.250 -0.325 -0.527 0.570 220 N N -0.085 118.391 118.700 -0.373 0.000 3.243 220 N HA 0.168 5.012 4.740 0.174 0.000 0.280 220 N C -0.877 174.697 175.510 0.106 0.000 1.545 220 N CA -1.254 51.776 53.050 -0.035 0.000 0.854 220 N CB 3.179 41.693 38.487 0.045 0.000 1.612 220 N HN 0.270 8.962 8.380 -0.337 -0.514 0.577 221 E N 1.476 121.832 120.200 0.260 0.000 2.204 221 E HA -0.167 4.352 4.350 0.280 0.000 0.194 221 E C 1.605 178.275 176.600 0.117 0.000 0.989 221 E CA 3.111 59.637 56.400 0.210 0.000 0.824 221 E CB -0.070 29.723 29.700 0.155 0.000 0.756 221 E HN 0.694 9.210 8.360 0.260 0.000 0.477 222 G N -1.557 107.293 108.800 0.084 0.000 2.479 222 G HA2 -0.237 3.762 3.960 0.066 0.000 0.220 222 G HA3 -0.237 3.753 3.960 0.051 0.000 0.220 222 G C 0.847 175.789 174.900 0.069 0.000 1.115 222 G CA 1.504 46.642 45.100 0.064 0.000 0.757 222 G HN 0.250 8.563 8.290 0.084 0.027 0.560 223 D N 1.342 121.778 120.400 0.060 0.000 2.312 223 D HA -0.070 4.625 4.640 0.091 0.000 0.211 223 D C 2.030 178.428 176.300 0.163 0.000 0.964 223 D CA 2.534 56.586 54.000 0.087 0.000 0.877 223 D CB 0.013 40.830 40.800 0.028 0.000 0.924 223 D HN -0.575 7.666 8.370 0.038 0.152 0.515 224 V N 0.343 120.334 119.914 0.129 0.000 2.453 224 V HA -0.456 3.747 4.120 0.138 0.000 0.247 224 V C 1.489 177.685 176.094 0.171 0.000 1.048 224 V CA 4.075 66.456 62.300 0.136 0.000 1.049 224 V CB -0.137 31.737 31.823 0.086 0.000 0.672 224 V HN 0.032 8.118 8.190 0.106 0.168 0.457 225 K N -0.544 119.933 120.400 0.128 0.000 2.026 225 K HA -0.304 4.077 4.320 0.101 0.000 0.208 225 K C 2.208 178.882 176.600 0.124 0.000 1.048 225 K CA 3.390 59.742 56.287 0.108 0.000 0.929 225 K CB -0.527 32.019 32.500 0.076 0.000 0.713 225 K HN -0.358 7.958 8.250 0.110 0.000 0.439 226 S N 0.052 115.831 115.700 0.132 0.000 2.402 226 S HA -0.265 4.257 4.470 0.086 0.000 0.229 226 S C 1.999 176.684 174.600 0.142 0.000 1.021 226 S CA 3.197 61.466 58.200 0.114 0.000 0.974 226 S CB -0.201 63.055 63.200 0.093 0.000 0.800 226 S HN -0.681 7.707 8.310 0.129 0.000 0.484 227 F N 3.240 123.239 119.950 0.081 0.000 2.095 227 F HA -0.337 4.284 4.527 0.156 0.000 0.298 227 F C 1.360 177.211 175.800 0.085 0.000 1.104 227 F CA 3.877 61.943 58.000 0.110 0.000 1.232 227 F CB 0.249 39.309 39.000 0.099 0.000 0.987 227 F HN -0.497 7.912 8.300 0.353 0.102 0.475 228 S N -0.750 115.123 115.700 0.288 0.000 2.383 228 S HA -0.350 4.232 4.470 0.186 0.000 0.229 228 S C 2.387 177.034 174.600 0.079 0.000 1.030 228 S CA 4.055 62.354 58.200 0.165 0.000 1.002 228 S CB -0.406 62.868 63.200 0.122 0.000 0.829 228 S HN -0.311 8.177 8.310 0.295 0.000 0.467 229 R N 1.173 121.716 120.500 0.072 0.000 2.096 229 R HA -0.271 4.076 4.340 0.012 0.000 0.235 229 R C 2.647 178.980 176.300 0.055 0.000 1.127 229 R CA 3.205 59.331 56.100 0.043 0.000 0.968 229 R CB -0.194 30.141 30.300 0.057 0.000 0.861 229 R HN -0.575 7.667 8.270 0.099 0.088 0.440 230 V N 0.450 120.371 119.914 0.012 0.000 2.407 230 V HA -0.540 3.578 4.120 -0.003 0.000 0.248 230 V C 1.692 177.735 176.094 -0.084 0.000 1.055 230 V CA 4.163 66.423 62.300 -0.067 0.000 1.049 230 V CB -0.205 31.472 31.823 -0.244 0.000 0.662 230 V HN -0.117 7.971 8.190 0.007 0.107 0.455 231 M N -0.459 119.089 119.600 -0.086 0.000 2.067 231 M HA -0.542 3.785 4.480 -0.256 0.000 0.260 231 M C 2.303 178.478 176.300 -0.208 0.000 1.069 231 M CA 4.659 59.847 55.300 -0.186 0.000 1.117 231 M CB -0.107 32.415 32.600 -0.129 0.000 1.334 231 M HN -0.613 7.572 8.290 -0.034 0.084 0.407 232 V N -0.512 119.352 119.914 -0.083 0.000 2.469 232 V HA -0.628 3.492 4.120 -0.000 0.000 0.251 232 V C 1.439 177.515 176.094 -0.030 0.000 1.064 232 V CA 4.004 66.281 62.300 -0.038 0.000 1.066 232 V CB -0.517 31.283 31.823 -0.038 0.000 0.667 232 V HN 0.173 8.335 8.190 -0.046 0.000 0.461 233 H N -1.431 117.596 119.070 -0.072 0.000 2.353 233 H HA -0.219 4.308 4.556 -0.047 0.000 0.300 233 H C 3.049 178.340 175.328 -0.061 0.000 1.090 233 H CA 3.784 59.790 56.048 -0.071 0.000 1.327 233 H CB 0.191 29.890 29.762 -0.105 0.000 1.383 233 H HN -0.304 7.796 8.280 0.050 0.210 0.508 234 V N -1.131 118.808 119.914 0.042 0.000 2.379 234 V HA -0.405 3.733 4.120 0.030 0.000 0.245 234 V C 0.698 176.909 176.094 0.195 0.000 1.044 234 V CA 3.473 65.790 62.300 0.028 0.000 1.036 234 V CB 0.223 31.988 31.823 -0.097 0.000 0.664 234 V HN -0.548 7.539 8.190 -0.021 0.090 0.453 235 F N -6.250 113.668 119.950 -0.053 0.000 2.773 235 F HA 0.069 4.528 4.527 -0.113 0.000 0.304 235 F C 1.764 177.511 175.800 -0.088 0.000 1.129 235 F CA -2.246 55.700 58.000 -0.090 0.000 1.378 235 F CB -1.277 37.664 39.000 -0.098 0.000 1.095 235 F HN -0.407 7.934 8.300 0.068 0.000 0.565 236 K N 0.939 121.401 120.400 0.103 0.000 2.173 236 K HA -0.336 3.991 4.320 -0.008 -0.011 0.207 236 K C 0.784 177.377 176.600 -0.011 0.000 1.046 236 K CA 3.014 59.308 56.287 0.012 0.000 0.929 236 K CB -0.298 32.193 32.500 -0.015 0.000 0.720 236 K HN -0.593 7.519 8.250 0.110 0.204 0.453 237 D N -4.814 115.579 120.400 -0.012 0.000 2.323 237 D HA -0.053 4.564 4.640 -0.040 0.000 0.209 237 D C 1.073 177.322 176.300 -0.085 0.000 0.973 237 D CA -0.126 53.847 54.000 -0.045 0.000 0.874 237 D CB 0.044 40.818 40.800 -0.042 0.000 0.930 237 D HN -0.260 8.093 8.370 0.014 0.025 0.521 238 G N -0.949 107.780 108.800 -0.117 0.000 2.157 238 G HA2 -0.405 3.429 3.960 -0.209 0.000 0.239 238 G HA3 -0.405 3.462 3.960 -0.154 0.000 0.239 238 G C -0.411 174.303 174.900 -0.311 0.000 0.982 238 G CA 0.095 45.078 45.100 -0.195 0.000 0.650 238 G HN -0.118 7.952 8.290 -0.079 0.172 0.527 239 V N 3.489 123.219 119.914 -0.306 0.000 2.405 239 V HA 0.000 3.905 4.120 -0.359 0.000 0.264 239 V C -0.546 175.158 176.094 -0.650 0.000 1.048 239 V CA -0.052 62.023 62.300 -0.374 0.000 0.966 239 V CB -0.821 30.866 31.823 -0.226 0.000 1.015 239 V HN 0.002 8.400 8.190 -0.215 -0.337 0.477 240 T N 9.507 123.522 114.554 -0.898 0.000 2.811 240 T HA 0.048 3.527 4.350 -1.452 0.000 0.309 240 T C -1.581 172.170 174.700 -1.582 0.000 1.005 240 T CA -0.100 61.136 62.100 -1.439 0.000 0.955 240 T CB 0.264 68.053 68.868 -1.798 0.000 0.970 240 T HN 0.193 7.973 8.240 -0.767 0.000 0.496 241 N N 5.167 123.259 118.700 -1.013 0.000 2.265 241 N HA 0.175 4.481 4.740 -0.723 0.000 0.300 241 N C -0.386 174.976 175.510 -0.247 0.000 1.148 241 N CA -1.561 51.133 53.050 -0.592 0.000 0.772 241 N CB 2.788 41.171 38.487 -0.173 0.000 1.434 241 N HN -0.129 7.788 8.380 -0.772 0.000 0.481 242 W N 1.944 123.394 121.300 0.250 0.000 2.358 242 W HA -0.177 4.701 4.660 0.364 0.000 0.303 242 W C 1.829 178.633 176.519 0.476 0.000 1.208 242 W CA 3.009 60.629 57.345 0.458 0.000 1.274 242 W CB 0.072 29.974 29.460 0.737 0.000 1.138 242 W HN 0.610 8.899 8.180 0.183 0.000 0.515 243 G N -2.095 107.218 108.800 0.854 0.000 2.442 243 G HA2 -0.270 4.286 3.960 0.993 0.000 0.219 243 G HA3 -0.270 4.045 3.960 0.592 0.000 0.219 243 G C 1.179 176.338 174.900 0.430 0.000 1.141 243 G CA 1.957 47.485 45.100 0.715 0.000 0.763 243 G HN 0.402 9.191 8.290 0.832 0.000 0.554 244 R N -0.010 120.682 120.500 0.319 0.000 2.115 244 R HA -0.149 4.323 4.340 0.220 0.000 0.226 244 R C 2.672 179.124 176.300 0.253 0.000 1.100 244 R CA 2.822 59.081 56.100 0.266 0.000 0.980 244 R CB -0.176 30.314 30.300 0.317 0.000 0.875 244 R HN -0.736 7.692 8.270 0.290 0.017 0.445 245 I N 0.180 120.917 120.570 0.279 0.000 2.286 245 I HA -0.367 3.912 4.170 0.182 0.000 0.245 245 I C 1.755 177.969 176.117 0.162 0.000 1.104 245 I CA 3.563 64.992 61.300 0.216 0.000 1.397 245 I CB -0.318 37.822 38.000 0.232 0.000 1.072 245 I HN -0.879 7.392 8.210 0.303 0.121 0.417 246 V N 0.003 120.031 119.914 0.190 0.000 2.343 246 V HA -0.475 3.664 4.120 0.031 0.000 0.247 246 V C 2.345 178.566 176.094 0.211 0.000 1.051 246 V CA 4.601 66.987 62.300 0.145 0.000 1.036 246 V CB -1.257 30.688 31.823 0.204 0.000 0.654 246 V HN 0.447 8.805 8.190 0.280 0.000 0.451 247 T N 1.255 115.966 114.554 0.261 0.000 2.708 247 T HA -0.285 4.285 4.350 0.367 0.000 0.266 247 T C 2.152 177.031 174.700 0.298 0.000 1.037 247 T CA 3.814 66.095 62.100 0.302 0.000 1.146 247 T CB -0.474 68.542 68.868 0.248 0.000 0.865 247 T HN -0.226 8.178 8.240 0.273 0.000 0.435 248 L N 1.362 122.705 121.223 0.200 0.000 2.083 248 L HA -0.273 4.200 4.340 0.222 0.000 0.209 248 L C 2.155 179.206 176.870 0.302 0.000 1.083 248 L CA 3.372 58.332 54.840 0.200 0.000 0.752 248 L CB -0.745 41.339 42.059 0.041 0.000 0.899 248 L HN -0.472 7.853 8.230 0.158 0.000 0.433 249 I N -2.013 118.703 120.570 0.243 0.000 2.406 249 I HA -0.530 3.801 4.170 0.269 0.000 0.249 249 I C 1.761 178.076 176.117 0.330 0.000 1.122 249 I CA 4.095 65.546 61.300 0.252 0.000 1.431 249 I CB -0.405 37.679 38.000 0.139 0.000 1.087 249 I HN -0.036 8.283 8.210 0.195 0.007 0.424 250 S N 1.288 117.175 115.700 0.311 0.000 2.368 250 S HA -0.308 4.363 4.470 0.335 0.000 0.225 250 S C 1.907 176.725 174.600 0.364 0.000 1.030 250 S CA 3.686 62.059 58.200 0.289 0.000 0.999 250 S CB -0.095 63.194 63.200 0.149 0.000 0.844 250 S HN 0.444 8.729 8.310 0.270 0.187 0.459 251 F N 2.953 123.114 119.950 0.353 0.000 2.102 251 F HA -0.227 4.629 4.527 0.548 0.000 0.298 251 F C 1.617 177.688 175.800 0.451 0.000 1.105 251 F CA 2.252 60.514 58.000 0.437 0.000 1.239 251 F CB -0.017 39.166 39.000 0.305 0.000 0.991 251 F HN 0.550 9.098 8.300 0.600 0.113 0.474 252 G N -1.998 107.024 108.800 0.370 0.000 2.442 252 G HA2 -0.479 3.675 3.960 0.324 0.000 0.219 252 G HA3 -0.479 3.662 3.960 0.302 0.000 0.219 252 G C 0.508 175.510 174.900 0.169 0.000 1.141 252 G CA 1.944 47.210 45.100 0.277 0.000 0.763 252 G HN -0.209 8.377 8.290 0.493 0.000 0.554 253 A N 2.014 124.977 122.820 0.239 0.000 1.933 253 A HA -0.336 4.041 4.320 0.095 0.000 0.218 253 A C 1.260 178.967 177.584 0.204 0.000 1.175 253 A CA 2.957 55.098 52.037 0.173 0.000 0.628 253 A CB -0.408 18.711 19.000 0.198 0.000 0.814 253 A HN 0.443 8.593 8.150 0.313 0.189 0.444 254 F N -0.819 119.156 119.950 0.040 0.000 2.186 254 F HA -0.266 4.278 4.527 0.029 0.000 0.299 254 F C 1.856 177.658 175.800 0.004 0.000 1.090 254 F CA 1.913 59.931 58.000 0.031 0.000 1.307 254 F CB -0.070 38.996 39.000 0.109 0.000 1.019 254 F HN -0.123 8.317 8.300 0.374 0.084 0.489 255 V N 0.649 120.590 119.914 0.044 0.000 2.295 255 V HA -0.594 3.508 4.120 -0.030 0.000 0.246 255 V C 1.602 177.711 176.094 0.025 0.000 1.049 255 V CA 5.120 67.407 62.300 -0.021 0.000 1.024 255 V CB -0.613 31.185 31.823 -0.042 0.000 0.648 255 V HN 0.264 8.401 8.190 0.040 0.078 0.447 256 A N -0.111 122.720 122.820 0.019 0.000 1.902 256 A HA -0.419 3.898 4.320 -0.006 0.000 0.217 256 A C 1.770 179.353 177.584 -0.002 0.000 1.181 256 A CA 3.592 55.630 52.037 0.002 0.000 0.623 256 A CB -0.874 18.122 19.000 -0.006 0.000 0.818 256 A HN 0.490 8.660 8.150 0.033 0.000 0.443 257 K N -1.247 119.161 120.400 0.013 0.000 2.057 257 K HA -0.374 3.936 4.320 -0.016 0.000 0.207 257 K C 2.219 178.803 176.600 -0.027 0.000 1.049 257 K CA 3.688 59.972 56.287 -0.004 0.000 0.931 257 K CB -0.149 32.373 32.500 0.036 0.000 0.714 257 K HN 0.138 8.306 8.250 0.046 0.110 0.440 258 H N 0.702 119.679 119.070 -0.154 0.000 2.321 258 H HA -0.212 4.240 4.556 -0.174 0.000 0.300 258 H C 2.354 177.627 175.328 -0.091 0.000 1.087 258 H CA 3.378 59.329 56.048 -0.160 0.000 1.319 258 H CB 0.051 29.694 29.762 -0.198 0.000 1.379 258 H HN -0.050 8.064 8.280 0.019 0.178 0.501 259 L N -1.405 119.761 121.223 -0.096 0.000 2.017 259 L HA -0.417 3.807 4.340 -0.194 0.000 0.208 259 L C 2.268 179.077 176.870 -0.101 0.000 1.073 259 L CA 3.206 57.978 54.840 -0.114 0.000 0.745 259 L CB -0.428 41.623 42.059 -0.012 0.000 0.894 259 L HN 0.629 8.752 8.230 0.011 0.114 0.432 260 K N 0.113 120.473 120.400 -0.067 0.000 2.103 260 K HA -0.186 4.392 4.320 -0.042 -0.283 0.207 260 K C 3.160 179.716 176.600 -0.074 0.000 1.048 260 K CA 2.316 58.570 56.287 -0.056 0.000 0.930 260 K CB -0.507 31.967 32.500 -0.043 0.000 0.716 260 K HN 0.543 8.651 8.250 -0.050 0.111 0.444 261 S N -0.091 115.547 115.700 -0.103 0.000 2.399 261 S HA -0.185 4.243 4.470 -0.071 0.000 0.231 261 S C 0.849 175.375 174.600 -0.123 0.000 1.022 261 S CA 3.322 61.459 58.200 -0.106 0.000 0.983 261 S CB 0.214 63.345 63.200 -0.115 0.000 0.803 261 S HN -0.388 7.753 8.310 -0.112 0.102 0.480 262 V N -2.257 117.555 119.914 -0.169 0.000 3.444 262 V HA 0.070 4.122 4.120 -0.113 0.000 0.308 262 V C -1.167 174.880 176.094 -0.077 0.000 1.371 262 V CA -0.492 61.724 62.300 -0.140 0.000 1.141 262 V CB -0.084 31.617 31.823 -0.204 0.000 1.037 262 V HN -0.773 7.160 8.190 -0.210 0.131 0.433 263 N N -3.104 115.559 118.700 -0.062 0.000 2.758 263 N HA -0.356 4.570 4.740 -0.032 -0.205 0.248 263 N C -0.722 174.786 175.510 -0.004 0.000 1.076 263 N CA 1.431 54.463 53.050 -0.031 0.000 0.696 263 N CB -2.265 36.206 38.487 -0.025 0.000 0.979 263 N HN -0.216 7.891 8.380 -0.075 0.228 0.550 264 Q N -2.563 117.243 119.800 0.010 0.000 2.526 264 Q HA 0.120 4.534 4.340 0.123 0.000 0.353 264 Q C 0.476 176.538 176.000 0.104 0.000 0.977 264 Q CA -0.665 55.201 55.803 0.105 0.000 1.027 264 Q CB 0.266 29.087 28.738 0.139 0.000 1.272 264 Q HN 0.151 8.282 8.270 -0.025 0.124 0.420 265 E N 0.077 120.292 120.200 0.025 0.000 2.171 265 E HA -0.466 3.884 4.350 -0.000 0.000 0.197 265 E C 1.444 178.021 176.600 -0.039 0.000 0.997 265 E CA 4.021 60.416 56.400 -0.007 0.000 0.810 265 E CB -0.713 28.971 29.700 -0.028 0.000 0.738 265 E HN 0.446 8.727 8.360 0.008 0.085 0.467 266 S N -1.415 114.230 115.700 -0.092 0.000 2.440 266 S HA -0.234 4.111 4.470 -0.208 0.000 0.238 266 S C 1.111 175.466 174.600 -0.408 0.000 1.010 266 S CA 2.810 60.848 58.200 -0.270 0.000 0.972 266 S CB -0.288 62.677 63.200 -0.391 0.000 0.774 266 S HN 0.136 8.384 8.310 -0.053 0.030 0.501 267 F N -2.056 117.866 119.950 -0.048 0.000 2.717 267 F HA 0.144 4.639 4.527 -0.053 0.000 0.295 267 F C 0.657 176.409 175.800 -0.079 0.000 1.117 267 F CA 1.435 59.401 58.000 -0.058 0.000 1.361 267 F CB 0.880 39.849 39.000 -0.051 0.000 1.112 267 F HN -0.260 7.950 8.300 0.111 0.157 0.594 268 I N 1.563 122.177 120.570 0.073 0.000 2.163 268 I HA -0.641 3.529 4.170 0.000 0.000 0.240 268 I C 1.526 177.630 176.117 -0.022 0.000 1.081 268 I CA 4.527 65.833 61.300 0.009 0.000 1.353 268 I CB -0.346 37.653 38.000 -0.003 0.000 1.054 268 I HN -0.812 7.312 8.210 0.068 0.127 0.407 269 E N -0.810 119.370 120.200 -0.033 0.000 2.033 269 E HA -0.271 4.060 4.350 -0.033 0.000 0.199 269 E C 0.187 176.765 176.600 -0.038 0.000 1.011 269 E CA 4.937 61.313 56.400 -0.039 0.000 0.815 269 E CB -2.764 26.905 29.700 -0.051 0.000 0.755 269 E HN -0.499 7.839 8.360 -0.037 0.000 0.451 270 P HA -0.142 4.263 4.420 -0.025 0.000 0.217 270 P C 1.534 178.811 177.300 -0.038 0.000 1.150 270 P CA 2.466 65.547 63.100 -0.032 0.000 0.832 270 P CB -0.358 31.321 31.700 -0.034 0.000 0.787 271 L N -2.089 119.096 121.223 -0.065 0.000 2.056 271 L HA -0.281 3.937 4.340 -0.204 0.000 0.207 271 L C 1.823 178.619 176.870 -0.124 0.000 1.078 271 L CA 2.696 57.436 54.840 -0.167 0.000 0.749 271 L CB -1.231 40.678 42.059 -0.248 0.000 0.901 271 L HN -0.370 7.744 8.230 -0.040 0.092 0.433 272 A N -0.869 121.915 122.820 -0.060 0.000 1.908 272 A HA -0.381 3.944 4.320 0.008 0.000 0.218 272 A C 2.272 179.866 177.584 0.017 0.000 1.181 272 A CA 3.728 55.760 52.037 -0.007 0.000 0.627 272 A CB -0.783 18.219 19.000 0.004 0.000 0.818 272 A HN 0.576 8.693 8.150 -0.054 0.000 0.445 273 E N -2.488 117.716 120.200 0.006 0.000 2.106 273 E HA -0.241 4.125 4.350 0.028 0.000 0.192 273 E C 2.632 179.273 176.600 0.068 0.000 0.984 273 E CA 2.658 59.075 56.400 0.030 0.000 0.806 273 E CB -0.779 28.930 29.700 0.016 0.000 0.750 273 E HN -0.300 8.054 8.360 -0.011 0.000 0.458 274 T N 3.801 118.376 114.554 0.035 0.000 2.674 274 T HA -0.318 4.076 4.350 0.072 0.000 0.265 274 T C 1.772 176.517 174.700 0.074 0.000 1.039 274 T CA 5.552 67.680 62.100 0.047 0.000 1.150 274 T CB -0.336 68.533 68.868 0.001 0.000 0.864 274 T HN 0.151 8.287 8.240 0.002 0.105 0.427 275 I N 1.250 121.851 120.570 0.052 0.000 2.163 275 I HA -0.453 3.801 4.170 0.139 0.000 0.243 275 I C 2.219 178.419 176.117 0.138 0.000 1.085 275 I CA 4.114 65.479 61.300 0.109 0.000 1.347 275 I CB -0.349 37.721 38.000 0.117 0.000 1.044 275 I HN 0.434 8.640 8.210 -0.007 0.000 0.408 276 T N 1.779 116.420 114.554 0.145 0.000 2.652 276 T HA -0.463 4.008 4.350 0.200 0.000 0.267 276 T C 1.702 176.562 174.700 0.267 0.000 1.039 276 T CA 5.652 67.871 62.100 0.197 0.000 1.153 276 T CB -0.559 68.407 68.868 0.163 0.000 0.863 276 T HN -0.288 8.020 8.240 0.114 0.000 0.428 277 D N 1.684 122.260 120.400 0.293 0.000 2.097 277 D HA -0.299 4.563 4.640 0.370 0.000 0.195 277 D C 2.123 178.498 176.300 0.126 0.000 0.989 277 D CA 3.773 57.934 54.000 0.268 0.000 0.827 277 D CB -0.026 40.909 40.800 0.224 0.000 0.966 277 D HN -0.157 8.358 8.370 0.243 0.000 0.456 278 V N 0.249 120.232 119.914 0.114 0.000 2.343 278 V HA -0.410 3.750 4.120 0.067 0.000 0.247 278 V C 2.151 178.301 176.094 0.092 0.000 1.051 278 V CA 4.309 66.661 62.300 0.087 0.000 1.036 278 V CB -0.482 31.393 31.823 0.087 0.000 0.654 278 V HN 0.261 8.526 8.190 0.125 0.000 0.451 279 L N -0.346 120.942 121.223 0.107 0.000 2.056 279 L HA -0.293 4.101 4.340 0.091 0.000 0.207 279 L C 2.862 179.818 176.870 0.143 0.000 1.078 279 L CA 3.062 57.970 54.840 0.114 0.000 0.749 279 L CB -0.021 42.104 42.059 0.110 0.000 0.901 279 L HN 0.304 8.495 8.230 0.121 0.112 0.433 280 V N -1.655 118.339 119.914 0.133 0.000 2.346 280 V HA -0.385 3.791 4.120 0.093 0.000 0.244 280 V C 1.708 177.837 176.094 0.058 0.000 1.037 280 V CA 3.331 65.696 62.300 0.108 0.000 1.029 280 V CB -0.253 31.672 31.823 0.171 0.000 0.663 280 V HN 0.086 8.369 8.190 0.155 0.000 0.454 281 R N -3.078 117.437 120.500 0.026 0.000 2.115 281 R HA -0.266 4.046 4.340 -0.047 0.000 0.230 281 R C 2.623 178.932 176.300 0.015 0.000 1.111 281 R CA 2.309 58.398 56.100 -0.019 0.000 0.976 281 R CB -0.502 29.765 30.300 -0.055 0.000 0.870 281 R HN 0.357 8.541 8.270 0.043 0.112 0.445 282 T N -1.147 113.442 114.554 0.059 0.000 2.684 282 T HA -0.280 4.100 4.350 0.050 0.000 0.267 282 T C 0.825 175.545 174.700 0.034 0.000 1.036 282 T CA 3.458 65.603 62.100 0.075 0.000 1.148 282 T CB -0.056 68.920 68.868 0.180 0.000 0.863 282 T HN -0.386 7.901 8.240 0.078 0.000 0.436 283 K N 0.586 121.006 120.400 0.034 0.000 3.271 283 K HA 0.395 4.811 4.320 -0.028 -0.113 0.192 283 K C 0.244 176.870 176.600 0.044 0.000 1.108 283 K CA -1.902 54.378 56.287 -0.012 0.000 0.902 283 K CB 0.137 32.548 32.500 -0.149 0.000 0.889 283 K HN -0.518 7.778 8.250 0.077 0.000 0.520 284 R N -0.205 120.311 120.500 0.028 0.000 2.152 284 R HA -0.401 3.974 4.340 0.032 -0.016 0.232 284 R C 0.406 176.719 176.300 0.022 0.000 1.117 284 R CA 3.983 60.096 56.100 0.023 0.000 0.981 284 R CB -0.673 29.626 30.300 -0.002 0.000 0.870 284 R HN -0.774 7.505 8.270 0.014 0.000 0.451 285 D N -0.750 119.666 120.400 0.025 0.000 2.178 285 D HA -0.275 4.366 4.640 0.002 0.000 0.201 285 D C 1.801 178.124 176.300 0.039 0.000 0.980 285 D CA 2.509 56.521 54.000 0.021 0.000 0.842 285 D CB -1.036 39.774 40.800 0.017 0.000 0.948 285 D HN 0.048 8.405 8.370 0.020 0.024 0.472 286 W N 1.577 122.789 121.300 -0.148 0.000 2.453 286 W HA -0.177 4.378 4.660 -0.175 0.000 0.289 286 W C 1.442 177.845 176.519 -0.193 0.000 1.215 286 W CA 3.925 61.148 57.345 -0.203 0.000 1.297 286 W CB 0.432 29.708 29.460 -0.306 0.000 1.113 286 W HN -0.561 7.581 8.180 0.166 0.138 0.551 287 L N -1.643 119.540 121.223 -0.068 0.000 2.012 287 L HA -0.399 3.783 4.340 -0.264 0.000 0.210 287 L C 2.443 179.224 176.870 -0.149 0.000 1.073 287 L CA 2.920 57.671 54.840 -0.149 0.000 0.748 287 L CB -1.439 40.595 42.059 -0.042 0.000 0.891 287 L HN -0.503 7.691 8.230 0.070 0.078 0.431 288 V N -1.026 118.833 119.914 -0.093 0.000 2.343 288 V HA -0.513 3.582 4.120 -0.041 0.000 0.247 288 V C 2.715 178.744 176.094 -0.109 0.000 1.051 288 V CA 4.763 67.022 62.300 -0.068 0.000 1.036 288 V CB -0.486 31.315 31.823 -0.036 0.000 0.654 288 V HN -0.081 8.073 8.190 -0.059 0.000 0.451 289 K N -0.924 119.372 120.400 -0.172 0.000 2.148 289 K HA -0.281 3.967 4.320 -0.119 0.000 0.204 289 K C 2.131 178.573 176.600 -0.264 0.000 1.050 289 K CA 2.990 59.158 56.287 -0.198 0.000 0.942 289 K CB -0.197 32.175 32.500 -0.213 0.000 0.724 289 K HN -0.689 7.391 8.250 -0.170 0.069 0.446 290 Q N -4.056 115.491 119.800 -0.423 0.000 2.280 290 Q HA 0.130 4.317 4.340 -0.255 0.000 0.202 290 Q C -0.765 175.194 176.000 -0.069 0.000 0.903 290 Q CA -1.169 54.432 55.803 -0.336 0.000 0.948 290 Q CB -0.227 28.085 28.738 -0.709 0.000 1.058 290 Q HN -0.043 7.810 8.270 -0.521 0.104 0.493 291 R N -3.746 116.716 120.500 -0.063 0.000 3.651 291 R HA -0.530 3.810 4.340 -0.000 0.000 0.292 291 R C -0.314 176.015 176.300 0.048 0.000 1.161 291 R CA 0.981 57.085 56.100 0.006 0.000 0.787 291 R CB -2.291 28.024 30.300 0.025 0.000 1.249 291 R HN -0.429 7.587 8.270 -0.107 0.190 0.476 292 G N -3.575 105.248 108.800 0.037 0.000 2.596 292 G HA2 -0.482 3.474 3.960 -0.006 0.000 0.295 292 G HA3 -0.482 3.489 3.960 0.018 0.000 0.295 292 G C 0.083 174.996 174.900 0.021 0.000 1.240 292 G CA 0.557 45.670 45.100 0.023 0.000 0.985 292 G HN 0.249 8.401 8.290 -0.018 0.128 0.555 293 W N 2.280 123.628 121.300 0.080 0.000 2.392 293 W HA -0.322 4.281 4.660 -0.093 0.000 0.279 293 W C 1.758 178.258 176.519 -0.032 0.000 1.225 293 W CA 2.927 60.266 57.345 -0.009 0.000 1.233 293 W CB -0.141 29.321 29.460 0.003 0.000 1.122 293 W HN 0.364 8.605 8.180 0.103 0.000 0.561 294 D N -1.112 119.399 120.400 0.184 0.000 2.123 294 D HA -0.321 4.371 4.640 0.086 0.000 0.196 294 D C 2.669 178.988 176.300 0.031 0.000 0.992 294 D CA 4.536 58.591 54.000 0.092 0.000 0.833 294 D CB -0.760 40.088 40.800 0.081 0.000 0.954 294 D HN -0.390 8.082 8.370 0.205 0.021 0.455 295 G N -1.317 107.504 108.800 0.036 0.000 2.421 295 G HA2 -0.232 3.779 3.960 0.085 0.000 0.217 295 G HA3 -0.232 4.104 3.960 0.178 -0.269 0.217 295 G C 0.732 175.524 174.900 -0.180 0.000 1.143 295 G CA 1.424 46.561 45.100 0.063 0.000 0.784 295 G HN -0.525 7.716 8.290 0.068 0.090 0.541 296 F N 4.071 123.489 119.950 -0.887 0.000 2.095 296 F HA -0.302 2.515 4.527 -2.849 0.000 0.298 296 F C 1.246 176.735 175.800 -0.520 0.000 1.104 296 F CA 2.236 59.295 58.000 -1.568 0.000 1.232 296 F CB 0.387 38.483 39.000 -1.505 0.000 0.987 296 F HN -0.489 7.465 8.300 -0.421 0.093 0.475 297 V N -4.886 114.733 119.914 -0.490 0.000 2.667 297 V HA -0.474 3.235 4.120 -0.684 0.000 0.252 297 V C 1.551 177.549 176.094 -0.161 0.000 1.065 297 V CA 3.763 65.817 62.300 -0.409 0.000 1.083 297 V CB -0.261 31.438 31.823 -0.206 0.000 0.692 297 V HN 0.074 8.147 8.190 -0.196 0.000 0.468 298 E N 0.678 120.835 120.200 -0.071 0.000 2.046 298 E HA -0.336 4.028 4.350 0.024 0.000 0.190 298 E C 1.380 178.036 176.600 0.093 0.000 0.982 298 E CA 2.735 59.153 56.400 0.031 0.000 0.800 298 E CB 0.180 29.919 29.700 0.065 0.000 0.756 298 E HN -0.588 7.609 8.360 -0.093 0.107 0.449 299 F N -0.315 119.633 119.950 -0.003 0.000 2.163 299 F HA -0.296 4.302 4.527 0.119 0.000 0.297 299 F C 2.048 177.917 175.800 0.114 0.000 1.094 299 F CA 3.214 61.287 58.000 0.122 0.000 1.290 299 F CB 0.555 39.760 39.000 0.342 0.000 1.017 299 F HN 0.127 8.423 8.300 0.179 0.112 0.483 300 F N -3.595 116.313 119.950 -0.071 0.000 2.456 300 F HA -0.232 4.280 4.527 -0.024 0.000 0.298 300 F C 0.406 176.197 175.800 -0.016 0.000 1.104 300 F CA 2.462 60.398 58.000 -0.108 0.000 1.435 300 F CB 0.629 39.404 39.000 -0.375 0.000 1.078 300 F HN -0.320 7.973 8.300 0.167 0.107 0.546 301 H N -0.305 118.709 119.070 -0.093 0.000 2.386 301 H HA 0.237 4.729 4.556 -0.106 0.000 0.232 301 H C -0.075 175.194 175.328 -0.098 0.000 1.416 301 H CA -1.113 54.875 56.048 -0.099 0.000 1.285 301 H CB 0.449 30.162 29.762 -0.082 0.000 1.625 301 H HN -0.501 7.810 8.280 0.103 0.031 0.521 302 V N 0.959 120.817 119.914 -0.093 0.000 2.220 302 V HA -0.362 3.841 4.120 -0.048 -0.112 0.246 302 V C 1.583 177.635 176.094 -0.071 0.000 1.049 302 V CA 3.561 65.807 62.300 -0.089 0.000 1.003 302 V CB 0.179 31.913 31.823 -0.148 0.000 0.634 302 V HN -0.032 8.059 8.190 -0.166 0.000 0.444 303 Q N -1.048 118.687 119.800 -0.108 0.000 3.179 303 Q HA -0.024 4.280 4.340 -0.059 0.000 0.328 303 Q C -1.301 174.648 176.000 -0.083 0.000 1.336 303 Q CA -0.661 55.090 55.803 -0.087 0.000 0.939 303 Q CB -1.476 27.205 28.738 -0.096 0.000 1.658 303 Q HN -0.040 8.142 8.270 -0.147 0.000 0.486 304 D N 0.982 121.358 120.400 -0.040 0.000 2.264 304 D HA 0.048 4.675 4.640 -0.021 0.000 0.249 304 D C 0.178 176.482 176.300 0.008 0.000 1.070 304 D CA 0.205 54.209 54.000 0.007 0.000 0.912 304 D CB 1.135 41.996 40.800 0.102 0.000 1.193 304 D HN -0.434 7.834 8.370 -0.024 0.087 0.427 305 L N 3.922 125.153 121.223 0.014 0.000 2.209 305 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 305 L C 1.100 177.978 176.870 0.013 0.000 1.094 305 L CA 1.273 56.118 54.840 0.008 0.000 0.790 305 L CB 0.894 42.956 42.059 0.005 0.000 0.932 305 L HN 0.301 8.545 8.230 0.024 0.000 0.447 306 E N -2.573 117.641 120.200 0.024 0.000 4.277 306 E HA -0.412 3.951 4.350 0.021 0.000 0.189 306 E C 1.727 178.334 176.600 0.011 0.000 1.264 306 E CA 2.395 58.806 56.400 0.018 0.000 2.321 306 E CB -1.804 27.904 29.700 0.013 0.000 1.841 306 E HN 0.708 9.469 8.360 0.038 -0.378 0.373 307 G N 2.660 111.465 108.800 0.008 0.000 3.401 307 G HA2 -0.080 3.883 3.960 0.005 0.000 0.251 307 G HA3 -0.080 3.883 3.960 0.004 0.000 0.251 307 G C -0.944 173.959 174.900 0.006 0.000 0.960 307 G CA 0.061 45.164 45.100 0.006 0.000 1.900 307 G HN -0.130 8.108 8.290 0.008 0.056 0.645 308 G N 0.000 108.805 108.800 0.008 0.000 5.446 308 G HA2 0.000 nan 3.960 nan 0.000 0.244 308 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 308 G CA 0.000 45.105 45.100 0.008 0.000 0.502 308 G HN 0.000 8.209 8.290 0.010 0.087 0.925