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 2hd7_1_A DATA FIRST_RESID 175 DATA SEQUENCE AQGVAFPISR DAFQALEKLS KKQLNYVQLE IDIKNETIIL ANTENTELRD DATA SEQUENCE LPKRIPKDSA RYHFFLYKHS HEGDYLESVV FIYSMPGYTC SIRERMLYSS DATA SEQUENCE CKSPLLEIVE RQLQMDVIRK IEIDNGDELT ADFLYDEVHP KQ 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 175 A HA 0.000 4.290 4.320 -0.050 0.000 0.244 175 A C 0.000 177.556 177.584 -0.046 0.000 1.274 175 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 175 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 176 Q N 0.099 119.874 119.800 -0.042 0.000 2.224 176 Q HA -0.103 4.220 4.340 -0.028 0.000 0.203 176 Q C 0.088 176.067 176.000 -0.033 0.000 0.970 176 Q CA 0.835 56.618 55.803 -0.033 0.000 0.865 176 Q CB 0.538 29.259 28.738 -0.028 0.000 0.922 176 Q HN 0.342 8.586 8.270 -0.043 0.000 0.445 177 G N -1.480 107.293 108.800 -0.045 0.000 2.488 177 G HA2 0.103 4.038 3.960 -0.042 0.000 0.301 177 G HA3 0.103 4.043 3.960 -0.032 0.000 0.301 177 G C -2.337 172.516 174.900 -0.078 0.000 1.339 177 G CA -0.815 44.257 45.100 -0.046 0.000 0.803 177 G HN -0.112 8.114 8.290 -0.055 0.030 0.482 178 V N 1.144 121.011 119.914 -0.077 0.000 2.617 178 V HA -0.097 3.896 4.120 -0.211 0.000 0.304 178 V C -1.274 174.723 176.094 -0.161 0.000 1.040 178 V CA 0.869 63.085 62.300 -0.140 0.000 1.149 178 V CB 0.810 32.594 31.823 -0.066 0.000 0.914 178 V HN 0.114 8.277 8.190 -0.044 0.000 0.487 179 A N 5.532 128.135 122.820 -0.361 0.000 2.601 179 A HA 0.200 4.482 4.320 -0.063 0.000 0.291 179 A C -2.037 175.175 177.584 -0.619 0.000 1.075 179 A CA -0.590 51.279 52.037 -0.281 0.000 0.671 179 A CB 1.958 20.864 19.000 -0.156 0.000 1.277 179 A HN -0.134 7.689 8.150 -0.545 0.000 0.417 180 F N -0.937 118.991 119.950 -0.037 0.000 2.601 180 F HA 0.337 4.840 4.527 -0.039 0.000 0.309 180 F C -1.805 173.964 175.800 -0.052 0.000 1.089 180 F CA -2.559 55.416 58.000 -0.041 0.000 0.940 180 F CB 2.551 41.529 39.000 -0.037 0.000 1.273 180 F HN 0.162 8.543 8.300 0.135 0.000 0.450 181 P HA 0.141 4.554 4.420 -0.012 0.000 0.276 181 P C -1.186 176.132 177.300 0.030 0.000 1.261 181 P CA -0.882 62.234 63.100 0.026 0.000 0.800 181 P CB 0.952 32.644 31.700 -0.013 0.000 1.066 182 I N -1.146 119.414 120.570 -0.016 0.000 2.662 182 I HA -0.044 4.141 4.170 0.024 0.000 0.291 182 I C -0.356 175.757 176.117 -0.007 0.000 1.046 182 I CA -0.691 60.611 61.300 0.004 0.000 1.361 182 I CB 1.939 39.958 38.000 0.031 0.000 1.429 182 I HN -0.018 8.155 8.210 -0.062 0.000 0.558 183 S N 4.358 120.073 115.700 0.026 0.000 2.632 183 S HA 0.157 4.631 4.470 0.006 0.000 0.267 183 S C 0.906 175.542 174.600 0.060 0.000 1.276 183 S CA -0.872 57.344 58.200 0.028 0.000 0.998 183 S CB 1.361 64.580 63.200 0.033 0.000 0.953 183 S HN 0.356 8.690 8.310 0.041 0.000 0.547 184 R N 3.205 123.736 120.500 0.051 0.000 2.080 184 R HA -0.309 4.094 4.340 0.106 0.000 0.236 184 R C 1.472 177.845 176.300 0.122 0.000 1.137 184 R CA 3.073 59.224 56.100 0.086 0.000 0.943 184 R CB -0.363 29.969 30.300 0.053 0.000 0.846 184 R HN 0.646 8.935 8.270 0.030 0.000 0.431 185 D N -1.422 119.029 120.400 0.086 0.000 2.144 185 D HA -0.231 4.452 4.640 0.071 0.000 0.199 185 D C 1.541 177.891 176.300 0.084 0.000 0.984 185 D CA 3.236 57.282 54.000 0.077 0.000 0.834 185 D CB -0.515 40.322 40.800 0.062 0.000 0.955 185 D HN 0.129 8.539 8.370 0.067 0.000 0.465 186 A N -0.546 122.333 122.820 0.099 0.000 1.902 186 A HA -0.283 4.089 4.320 0.087 0.000 0.217 186 A C 1.316 178.954 177.584 0.091 0.000 1.181 186 A CA 2.793 54.890 52.037 0.099 0.000 0.623 186 A CB -0.622 18.446 19.000 0.112 0.000 0.818 186 A HN -0.018 8.191 8.150 0.098 0.000 0.443 187 F N -0.557 119.374 119.950 -0.032 0.000 2.186 187 F HA -0.316 4.159 4.527 -0.087 0.000 0.299 187 F C 1.611 177.381 175.800 -0.051 0.000 1.090 187 F CA 3.262 61.228 58.000 -0.056 0.000 1.307 187 F CB 0.395 39.368 39.000 -0.044 0.000 1.019 187 F HN -0.302 8.156 8.300 0.264 0.000 0.489 188 Q N -4.015 115.805 119.800 0.032 0.000 2.364 188 Q HA -0.286 4.012 4.340 -0.070 0.000 0.209 188 Q C 1.099 177.044 176.000 -0.093 0.000 0.977 188 Q CA 2.339 58.121 55.803 -0.036 0.000 0.885 188 Q CB -0.422 28.339 28.738 0.038 0.000 0.941 188 Q HN 0.172 8.528 8.270 0.143 0.000 0.464 189 A N -1.962 120.801 122.820 -0.094 0.000 1.920 189 A HA 0.072 4.348 4.320 -0.072 0.000 0.209 189 A C 1.716 179.187 177.584 -0.189 0.000 1.229 189 A CA 1.923 53.905 52.037 -0.092 0.000 0.671 189 A CB 0.733 19.726 19.000 -0.011 0.000 0.886 189 A HN -0.679 7.275 8.150 -0.064 0.158 0.461 190 L N -0.716 120.340 121.223 -0.278 0.000 2.131 190 L HA -0.364 3.737 4.340 -0.398 0.000 0.210 190 L C 2.309 178.917 176.870 -0.437 0.000 1.092 190 L CA 2.953 57.549 54.840 -0.408 0.000 0.759 190 L CB -0.973 40.805 42.059 -0.468 0.000 0.903 190 L HN -0.066 8.027 8.230 -0.228 0.000 0.435 191 E N -1.637 118.229 120.200 -0.557 0.000 2.153 191 E HA -0.271 3.778 4.350 -0.503 0.000 0.194 191 E C 2.439 178.870 176.600 -0.281 0.000 0.988 191 E CA 2.933 59.032 56.400 -0.503 0.000 0.811 191 E CB -1.010 28.319 29.700 -0.618 0.000 0.746 191 E HN 0.421 8.393 8.360 -0.646 0.000 0.466 192 K N -0.423 119.843 120.400 -0.224 0.000 2.137 192 K HA -0.126 4.114 4.320 -0.135 0.000 0.202 192 K C 2.414 178.921 176.600 -0.154 0.000 1.052 192 K CA 2.146 58.341 56.287 -0.154 0.000 0.961 192 K CB -0.023 32.407 32.500 -0.117 0.000 0.741 192 K HN -0.688 7.324 8.250 -0.240 0.094 0.452 193 L N 0.379 121.497 121.223 -0.175 0.000 2.187 193 L HA -0.308 3.937 4.340 -0.158 0.000 0.213 193 L C 1.630 178.413 176.870 -0.145 0.000 1.100 193 L CA 2.877 57.619 54.840 -0.163 0.000 0.765 193 L CB 0.035 41.991 42.059 -0.172 0.000 0.904 193 L HN 0.095 8.209 8.230 -0.194 0.000 0.437 194 S N -3.068 112.535 115.700 -0.161 0.000 2.603 194 S HA -0.144 4.264 4.470 -0.103 0.000 0.229 194 S C 0.119 174.661 174.600 -0.096 0.000 0.972 194 S CA 2.407 60.531 58.200 -0.126 0.000 0.935 194 S CB -0.042 63.070 63.200 -0.146 0.000 0.769 194 S HN -0.398 7.765 8.310 -0.199 0.027 0.536 195 K N -2.526 117.815 120.400 -0.099 0.000 2.619 195 K HA 0.129 4.410 4.320 -0.066 0.000 0.201 195 K C -1.254 175.297 176.600 -0.082 0.000 1.090 195 K CA -1.399 54.840 56.287 -0.079 0.000 1.063 195 K CB -0.366 32.090 32.500 -0.073 0.000 0.810 195 K HN -0.505 7.478 8.250 -0.117 0.197 0.506 196 K N -4.618 115.724 120.400 -0.098 0.000 3.130 196 K HA -0.393 3.846 4.320 -0.135 0.000 0.282 196 K C 0.153 176.674 176.600 -0.132 0.000 1.145 196 K CA 1.592 57.811 56.287 -0.113 0.000 0.831 196 K CB -3.027 29.422 32.500 -0.085 0.000 1.226 196 K HN -0.319 7.872 8.250 -0.100 0.000 0.478 197 Q N -3.580 116.140 119.800 -0.134 0.000 2.245 197 Q HA -0.143 4.140 4.340 -0.095 0.000 0.201 197 Q C 0.612 176.494 176.000 -0.196 0.000 0.955 197 Q CA 2.320 58.048 55.803 -0.124 0.000 0.870 197 Q CB 0.504 29.186 28.738 -0.093 0.000 0.945 197 Q HN -0.293 7.873 8.270 -0.131 0.026 0.461 198 L N -3.829 117.212 121.223 -0.303 0.000 2.541 198 L HA 0.081 4.037 4.340 -0.639 0.000 0.187 198 L C -0.173 176.088 176.870 -1.014 0.000 1.098 198 L CA 0.274 54.760 54.840 -0.591 0.000 0.846 198 L CB 0.379 42.252 42.059 -0.310 0.000 1.151 198 L HN -0.507 7.576 8.230 -0.245 0.000 0.492 199 N N -4.889 113.502 118.700 -0.516 0.000 2.815 199 N HA -0.394 4.212 4.740 -0.224 0.000 0.247 199 N C -1.776 173.688 175.510 -0.077 0.000 1.030 199 N CA 1.382 54.222 53.050 -0.351 0.000 0.881 199 N CB -0.518 37.751 38.487 -0.364 0.000 1.134 199 N HN 0.356 8.536 8.380 -0.335 0.000 0.582 200 Y N -7.489 112.917 120.300 0.177 0.000 2.712 200 Y HA 0.460 5.219 4.550 0.348 0.000 0.287 200 Y C -1.950 174.081 175.900 0.218 0.000 0.944 200 Y CA -3.848 54.401 58.100 0.247 0.000 1.122 200 Y CB -1.017 37.573 38.460 0.217 0.000 1.182 200 Y HN -0.617 7.324 8.280 -0.426 0.083 0.632 201 V N 3.077 123.215 119.914 0.373 0.000 2.546 201 V HA 0.072 4.369 4.120 0.295 0.000 0.284 201 V C -1.503 174.815 176.094 0.373 0.000 1.050 201 V CA -0.272 62.221 62.300 0.322 0.000 0.981 201 V CB 1.169 33.122 31.823 0.217 0.000 0.990 201 V HN -0.697 7.706 8.190 0.356 0.000 0.474 202 Q N 6.799 126.777 119.800 0.298 0.000 2.321 202 Q HA 0.559 5.075 4.340 0.294 0.000 0.270 202 Q C -1.884 174.240 176.000 0.207 0.000 1.032 202 Q CA -1.428 54.533 55.803 0.263 0.000 0.784 202 Q CB 3.059 31.938 28.738 0.234 0.000 1.264 202 Q HN 0.385 8.806 8.270 0.252 0.000 0.448 203 L N 4.626 125.964 121.223 0.191 0.000 2.283 203 L HA 0.855 5.409 4.340 0.177 -0.108 0.259 203 L C -0.891 176.086 176.870 0.178 0.000 1.027 203 L CA -1.939 53.025 54.840 0.207 0.000 0.828 203 L CB 4.013 46.261 42.059 0.316 0.000 1.380 203 L HN 0.945 9.262 8.230 0.145 0.000 0.425 204 E N -3.568 116.742 120.200 0.182 0.000 2.412 204 E HA 0.419 4.967 4.350 0.330 0.000 0.279 204 E C -2.013 174.627 176.600 0.066 0.000 0.984 204 E CA -1.855 54.664 56.400 0.199 0.000 0.788 204 E CB 4.042 33.838 29.700 0.160 0.000 1.277 204 E HN 0.579 9.035 8.360 0.160 0.000 0.455 205 I N 0.979 121.474 120.570 -0.125 0.000 2.938 205 I HA -0.032 4.141 4.170 -0.243 -0.149 0.285 205 I C -0.034 176.022 176.117 -0.103 0.000 1.182 205 I CA 0.656 61.784 61.300 -0.287 0.000 1.388 205 I CB 1.203 38.789 38.000 -0.691 0.000 1.390 205 I HN 0.320 8.532 8.210 0.003 0.000 0.600 206 D N 6.662 126.997 120.400 -0.109 0.000 2.404 206 D HA 0.286 4.903 4.640 -0.037 0.000 0.267 206 D C 0.538 176.784 176.300 -0.090 0.000 1.194 206 D CA -1.821 52.141 54.000 -0.064 0.000 0.910 206 D CB -0.089 40.689 40.800 -0.037 0.000 1.090 206 D HN 0.381 8.663 8.370 -0.147 0.000 0.511 207 I N 3.645 124.164 120.570 -0.085 0.000 2.399 207 I HA -0.390 3.692 4.170 -0.146 0.000 0.254 207 I C 1.532 177.608 176.117 -0.069 0.000 1.146 207 I CA 2.793 64.037 61.300 -0.093 0.000 1.412 207 I CB -0.145 37.821 38.000 -0.058 0.000 1.076 207 I HN 0.427 8.599 8.210 -0.062 0.000 0.432 208 K N -0.550 119.825 120.400 -0.043 0.000 2.211 208 K HA -0.216 4.092 4.320 -0.020 0.000 0.204 208 K C 0.710 177.295 176.600 -0.025 0.000 1.047 208 K CA 2.290 58.562 56.287 -0.026 0.000 0.935 208 K CB 0.156 32.648 32.500 -0.014 0.000 0.728 208 K HN 0.069 8.254 8.250 -0.038 0.042 0.452 209 N N -4.450 114.226 118.700 -0.040 0.000 2.143 209 N HA 0.122 4.857 4.740 -0.008 0.000 0.229 209 N C -1.591 173.883 175.510 -0.061 0.000 1.294 209 N CA -0.028 53.005 53.050 -0.028 0.000 0.883 209 N CB 1.438 39.917 38.487 -0.014 0.000 1.148 209 N HN -0.388 7.806 8.380 -0.056 0.152 0.511 210 E N -3.469 116.641 120.200 -0.150 0.000 2.297 210 E HA -0.370 3.748 4.350 -0.385 0.000 0.228 210 E C -1.660 174.727 176.600 -0.355 0.000 1.213 210 E CA 1.435 57.619 56.400 -0.359 0.000 0.712 210 E CB -1.810 27.590 29.700 -0.499 0.000 1.202 210 E HN -0.178 7.971 8.360 -0.129 0.133 0.376 211 T N -3.039 111.397 114.554 -0.196 0.000 2.883 211 T HA 0.302 4.599 4.350 -0.088 0.000 0.301 211 T C -1.789 172.856 174.700 -0.092 0.000 1.158 211 T CA -1.818 60.221 62.100 -0.100 0.000 1.007 211 T CB 3.086 71.939 68.868 -0.023 0.000 1.186 211 T HN -0.719 7.420 8.240 -0.168 0.000 0.499 212 I N 4.967 125.514 120.570 -0.037 0.000 2.416 212 I HA 0.065 4.356 4.170 -0.023 -0.135 0.288 212 I C -0.714 175.427 176.117 0.040 0.000 1.051 212 I CA 0.468 61.775 61.300 0.012 0.000 1.375 212 I CB -0.206 37.844 38.000 0.082 0.000 1.407 212 I HN 0.282 8.485 8.210 -0.012 0.000 0.516 213 I N 0.777 121.377 120.570 0.050 0.000 2.910 213 I HA 0.441 4.648 4.170 0.062 0.000 0.310 213 I C -1.917 174.255 176.117 0.092 0.000 1.043 213 I CA -2.022 59.315 61.300 0.062 0.000 1.053 213 I CB 3.120 41.144 38.000 0.041 0.000 1.242 213 I HN 0.948 9.079 8.210 0.046 0.107 0.452 214 L N 1.913 123.189 121.223 0.088 0.000 2.461 214 L HA -0.121 4.290 4.340 0.120 0.000 0.272 214 L C -1.188 175.738 176.870 0.093 0.000 1.197 214 L CA 1.306 56.205 54.840 0.098 0.000 0.836 214 L CB 1.079 43.189 42.059 0.084 0.000 1.105 214 L HN 0.177 8.452 8.230 0.075 0.000 0.477 215 A N 4.544 127.428 122.820 0.107 0.000 1.933 215 A HA 0.239 4.607 4.320 0.080 0.000 0.198 215 A C -0.961 176.680 177.584 0.095 0.000 1.617 215 A CA 0.436 52.531 52.037 0.096 0.000 1.039 215 A CB 2.228 21.291 19.000 0.104 0.000 1.066 215 A HN 0.693 8.919 8.150 0.125 0.000 0.484 216 N N -3.624 115.146 118.700 0.117 0.000 2.961 216 N HA 0.207 5.002 4.740 0.092 0.000 0.245 216 N C -2.712 172.887 175.510 0.149 0.000 1.404 216 N CA 0.119 53.237 53.050 0.113 0.000 0.880 216 N CB 2.894 41.440 38.487 0.099 0.000 1.461 216 N HN -0.169 8.197 8.380 0.137 0.097 0.510 217 T N -3.195 111.446 114.554 0.144 0.000 3.541 217 T HA 0.407 5.123 4.350 0.316 -0.176 0.309 217 T C -1.081 173.711 174.700 0.153 0.000 0.973 217 T CA -1.208 61.029 62.100 0.227 0.000 0.993 217 T CB 1.103 70.100 68.868 0.214 0.000 1.206 217 T HN 0.113 8.415 8.240 0.104 0.000 0.489 218 E N 1.233 121.432 120.200 -0.002 0.000 2.390 218 E HA -0.057 4.189 4.350 -0.173 0.000 0.261 218 E C -0.187 176.056 176.600 -0.596 0.000 1.076 218 E CA -0.464 55.822 56.400 -0.190 0.000 0.905 218 E CB 0.699 30.339 29.700 -0.100 0.000 0.984 218 E HN -0.278 8.228 8.360 0.041 -0.121 0.427 219 N N 1.234 119.469 118.700 -0.774 0.000 2.412 219 N HA -0.191 2.855 4.740 -2.825 0.000 0.258 219 N C -1.095 174.127 175.510 -0.481 0.000 1.236 219 N CA 1.131 53.518 53.050 -1.106 0.000 0.882 219 N CB 0.210 38.414 38.487 -0.472 0.000 1.066 219 N HN 0.214 8.317 8.380 -0.462 0.000 0.465 220 T N 5.767 120.190 114.554 -0.220 0.000 2.956 220 T HA 0.117 4.493 4.350 0.045 0.000 0.312 220 T C -2.191 172.721 174.700 0.353 0.000 1.151 220 T CA -0.642 61.529 62.100 0.120 0.000 1.024 220 T CB 2.655 71.625 68.868 0.170 0.000 1.140 220 T HN 0.147 8.258 8.240 -0.215 0.000 0.473 221 E N 1.894 122.242 120.200 0.247 0.000 2.339 221 E HA 0.308 5.022 4.350 0.607 0.000 0.262 221 E C 1.219 177.846 176.600 0.046 0.000 0.934 221 E CA -2.171 54.415 56.400 0.309 0.000 0.802 221 E CB 2.572 32.415 29.700 0.238 0.000 1.275 221 E HN -0.035 8.405 8.360 0.132 0.000 0.427 222 L N -1.115 120.061 121.223 -0.078 0.000 2.450 222 L HA -0.179 3.803 4.340 -0.597 0.000 0.224 222 L C 0.953 177.743 176.870 -0.133 0.000 1.149 222 L CA 2.707 57.348 54.840 -0.331 0.000 0.816 222 L CB -0.974 40.905 42.059 -0.301 0.000 0.932 222 L HN 0.502 8.863 8.230 0.218 0.000 0.449 223 R N -5.965 114.515 120.500 -0.033 0.000 2.240 223 R HA -0.085 4.235 4.340 -0.033 0.000 0.203 223 R C 0.602 176.883 176.300 -0.032 0.000 1.011 223 R CA 1.286 57.374 56.100 -0.020 0.000 1.007 223 R CB -0.528 29.783 30.300 0.018 0.000 0.911 223 R HN -0.068 8.155 8.270 0.019 0.058 0.468 224 D N -1.761 118.619 120.400 -0.032 0.000 2.474 224 D HA 0.107 4.727 4.640 -0.033 0.000 0.213 224 D C 1.221 177.490 176.300 -0.053 0.000 1.120 224 D CA 0.520 54.502 54.000 -0.030 0.000 0.836 224 D CB 1.401 42.200 40.800 -0.000 0.000 1.019 224 D HN 0.003 8.181 8.370 -0.028 0.174 0.507 225 L N 2.313 123.478 121.223 -0.096 0.000 2.042 225 L HA -0.179 4.114 4.340 -0.078 0.000 0.210 225 L C -1.729 175.050 176.870 -0.153 0.000 1.076 225 L CA 4.920 59.678 54.840 -0.136 0.000 0.749 225 L CB -2.021 39.880 42.059 -0.263 0.000 0.893 225 L HN -0.170 7.987 8.230 -0.122 0.000 0.432 226 P HA -0.203 4.210 4.420 -0.198 -0.112 0.221 226 P C 0.780 178.009 177.300 -0.118 0.000 1.145 226 P CA 2.151 65.158 63.100 -0.156 0.000 0.795 226 P CB -0.531 31.085 31.700 -0.139 0.000 0.775 227 K N -6.213 114.137 120.400 -0.084 0.000 2.361 227 K HA -0.041 4.246 4.320 -0.054 0.000 0.196 227 K C 1.159 177.737 176.600 -0.036 0.000 1.039 227 K CA 1.081 57.336 56.287 -0.054 0.000 1.001 227 K CB 0.009 32.486 32.500 -0.039 0.000 0.795 227 K HN -0.708 7.439 8.250 -0.081 0.054 0.495 228 R N -2.456 118.022 120.500 -0.036 0.000 2.093 228 R HA -0.095 4.265 4.340 0.034 0.000 0.224 228 R C 0.642 176.949 176.300 0.012 0.000 1.101 228 R CA -0.118 55.989 56.100 0.012 0.000 0.979 228 R CB 0.587 30.918 30.300 0.052 0.000 0.877 228 R HN -0.438 7.634 8.270 -0.063 0.160 0.441 229 I N 0.950 121.453 120.570 -0.111 0.000 2.683 229 I HA -0.104 3.994 4.170 -0.119 0.000 0.286 229 I C -1.503 174.579 176.117 -0.059 0.000 1.175 229 I CA -3.252 57.950 61.300 -0.164 0.000 1.429 229 I CB -1.722 36.086 38.000 -0.322 0.000 1.371 229 I HN -0.788 7.329 8.210 -0.154 0.000 0.569 230 P HA 0.181 4.589 4.420 -0.020 0.000 0.277 230 P C -0.593 176.667 177.300 -0.068 0.000 1.271 230 P CA -0.694 62.387 63.100 -0.031 0.000 0.795 230 P CB 1.169 32.854 31.700 -0.026 0.000 1.101 231 K N -6.209 114.163 120.400 -0.046 0.000 2.517 231 K HA 0.255 4.554 4.320 -0.034 0.000 0.210 231 K C -0.848 175.750 176.600 -0.002 0.000 1.166 231 K CA 0.648 56.928 56.287 -0.013 0.000 1.030 231 K CB 0.861 33.378 32.500 0.028 0.000 0.974 231 K HN 0.254 8.485 8.250 -0.031 0.000 0.585 232 D N -0.909 119.456 120.400 -0.057 0.000 2.525 232 D HA 0.224 4.831 4.640 -0.055 0.000 0.231 232 D C -1.461 174.765 176.300 -0.124 0.000 1.216 232 D CA 0.395 54.359 54.000 -0.061 0.000 0.813 232 D CB 1.517 42.315 40.800 -0.003 0.000 1.108 232 D HN 0.044 8.377 8.370 -0.061 0.000 0.524 233 S N -3.717 111.883 115.700 -0.166 0.000 2.565 233 S HA 0.302 4.744 4.470 -0.184 -0.083 0.269 233 S C -1.500 172.924 174.600 -0.293 0.000 1.153 233 S CA -1.324 56.765 58.200 -0.185 0.000 0.835 233 S CB 3.419 66.558 63.200 -0.102 0.000 1.122 233 S HN -0.971 7.237 8.310 -0.169 0.000 0.462 234 A N 1.176 123.746 122.820 -0.417 0.000 2.407 234 A HA 0.349 4.470 4.320 -0.665 -0.200 0.248 234 A C -1.012 176.114 177.584 -0.763 0.000 1.082 234 A CA -0.133 51.450 52.037 -0.756 0.000 0.785 234 A CB 1.038 19.372 19.000 -1.110 0.000 1.020 234 A HN 0.497 8.828 8.150 -0.336 -0.382 0.489 235 R N -1.669 118.452 120.500 -0.632 0.000 2.734 235 R HA 0.315 4.635 4.340 -0.033 0.000 0.271 235 R C -1.930 174.184 176.300 -0.310 0.000 1.021 235 R CA -0.835 55.086 56.100 -0.297 0.000 0.893 235 R CB 5.226 35.432 30.300 -0.156 0.000 1.244 235 R HN 0.138 8.034 8.270 -0.624 0.000 0.464 236 Y N -2.232 117.988 120.300 -0.134 0.000 2.468 236 Y HA 0.562 5.101 4.550 -0.018 0.000 0.342 236 Y C -0.707 174.918 175.900 -0.458 0.000 1.021 236 Y CA -1.578 56.446 58.100 -0.126 0.000 1.079 236 Y CB 3.315 41.937 38.460 0.272 0.000 1.226 236 Y HN -0.283 8.019 8.280 0.037 0.000 0.460 237 H N -2.254 116.979 119.070 0.273 0.000 2.996 237 H HA 0.601 5.503 4.556 0.340 -0.142 0.368 237 H C -1.805 173.544 175.328 0.036 0.000 1.185 237 H CA -1.487 54.685 56.048 0.207 0.000 1.160 237 H CB 4.132 33.959 29.762 0.109 0.000 1.820 237 H HN 0.649 9.024 8.280 0.158 0.000 0.547 238 F N -1.820 118.352 119.950 0.370 0.000 2.578 238 F HA 0.715 5.617 4.527 0.343 -0.169 0.311 238 F C -1.775 174.244 175.800 0.365 0.000 1.094 238 F CA -1.359 56.838 58.000 0.328 0.000 0.923 238 F CB 4.270 43.417 39.000 0.245 0.000 1.230 238 F HN 0.442 9.114 8.300 0.620 0.000 0.450 239 F N 1.117 121.264 119.950 0.329 0.000 2.631 239 F HA 0.702 5.574 4.527 0.229 -0.208 0.328 239 F C -2.362 173.574 175.800 0.227 0.000 1.067 239 F CA -2.859 55.287 58.000 0.242 0.000 0.969 239 F CB 5.216 44.333 39.000 0.195 0.000 1.332 239 F HN 0.348 8.975 8.300 0.544 0.000 0.490 240 L N 3.156 123.959 121.223 -0.700 0.000 2.324 240 L HA 0.440 4.884 4.340 -0.101 -0.165 0.274 240 L C -2.581 174.000 176.870 -0.482 0.000 1.012 240 L CA -0.846 53.739 54.840 -0.424 0.000 0.859 240 L CB 2.023 43.882 42.059 -0.334 0.000 1.224 240 L HN 0.470 7.687 8.230 -1.688 0.000 0.429 241 Y N 8.585 128.832 120.300 -0.088 0.000 2.301 241 Y HA 0.053 4.773 4.550 0.283 0.000 0.325 241 Y C -1.884 174.095 175.900 0.133 0.000 1.203 241 Y CA -0.405 57.795 58.100 0.167 0.000 1.255 241 Y CB 2.654 41.292 38.460 0.296 0.000 1.232 241 Y HN 0.484 8.905 8.280 0.236 0.000 0.501 242 K N 6.196 126.337 120.400 -0.432 0.000 2.345 242 K HA 0.655 4.959 4.320 -0.305 -0.168 0.255 242 K C -1.432 174.861 176.600 -0.511 0.000 0.934 242 K CA -1.366 54.707 56.287 -0.355 0.000 0.801 242 K CB 1.993 34.473 32.500 -0.034 0.000 1.137 242 K HN 0.185 8.156 8.250 -0.466 0.000 0.424 243 H N 2.558 121.349 119.070 -0.466 0.000 2.928 243 H HA 0.445 4.923 4.556 -0.131 0.000 0.285 243 H C -2.851 172.415 175.328 -0.103 0.000 1.438 243 H CA -2.070 53.858 56.048 -0.200 0.000 1.176 243 H CB 3.729 33.481 29.762 -0.016 0.000 1.864 243 H HN 1.078 9.067 8.280 -0.485 0.000 0.567 244 S N -0.882 114.760 115.700 -0.097 0.000 2.540 244 S HA 0.706 5.063 4.470 -0.391 -0.122 0.275 244 S C -1.241 173.422 174.600 0.105 0.000 1.123 244 S CA -0.909 57.213 58.200 -0.131 0.000 0.907 244 S CB 2.962 66.180 63.200 0.031 0.000 1.081 244 S HN -0.150 8.278 8.310 0.196 0.000 0.476 245 H N 2.150 121.233 119.070 0.022 0.000 3.037 245 H HA 0.344 4.972 4.556 0.119 0.000 0.355 245 H C -1.060 174.310 175.328 0.070 0.000 1.263 245 H CA -0.370 55.749 56.048 0.118 0.000 1.129 245 H CB 2.680 32.608 29.762 0.277 0.000 1.861 245 H HN 0.476 8.585 8.280 -0.285 0.000 0.546 246 E N 2.326 122.686 120.200 0.267 0.000 2.604 246 E HA -0.406 4.028 4.350 0.139 0.000 0.255 246 E C -0.358 176.286 176.600 0.073 0.000 1.164 246 E CA 0.767 57.266 56.400 0.164 0.000 0.737 246 E CB -1.464 28.363 29.700 0.213 0.000 1.317 246 E HN 0.772 9.305 8.360 0.289 0.000 0.417 247 G N -4.897 103.932 108.800 0.049 0.000 2.141 247 G HA2 -0.380 3.595 3.960 0.025 0.000 0.231 247 G HA3 -0.380 3.593 3.960 0.022 0.000 0.231 247 G C -0.911 173.986 174.900 -0.005 0.000 0.984 247 G CA -0.229 44.883 45.100 0.021 0.000 0.660 247 G HN 0.130 8.416 8.290 0.070 0.047 0.525 248 D N -0.929 119.445 120.400 -0.044 0.000 2.581 248 D HA 0.231 4.862 4.640 -0.015 0.000 0.232 248 D C -2.402 173.830 176.300 -0.114 0.000 1.143 248 D CA -0.697 53.261 54.000 -0.070 0.000 0.881 248 D CB 3.975 44.707 40.800 -0.113 0.000 1.500 248 D HN -0.524 7.697 8.370 -0.061 0.111 0.458 249 Y N 1.354 121.533 120.300 -0.201 0.000 2.393 249 Y HA 0.602 5.127 4.550 -0.283 -0.145 0.341 249 Y C -1.732 174.020 175.900 -0.248 0.000 0.988 249 Y CA -0.938 57.026 58.100 -0.227 0.000 1.078 249 Y CB 2.215 40.588 38.460 -0.145 0.000 1.203 249 Y HN 0.176 8.489 8.280 0.055 0.000 0.453 250 L N 6.006 126.482 121.223 -1.245 0.000 2.424 250 L HA 0.487 4.479 4.340 -0.580 0.000 0.258 250 L C -2.149 174.242 176.870 -0.798 0.000 0.995 250 L CA -0.671 53.662 54.840 -0.845 0.000 0.821 250 L CB 5.425 47.074 42.059 -0.683 0.000 1.383 250 L HN 0.872 8.293 8.230 -1.349 0.000 0.410 251 E N -0.700 119.266 120.200 -0.389 0.000 2.307 251 E HA 0.873 5.329 4.350 -0.160 -0.202 0.280 251 E C -1.518 175.042 176.600 -0.066 0.000 0.900 251 E CA -1.376 54.900 56.400 -0.207 0.000 0.790 251 E CB 2.541 32.123 29.700 -0.198 0.000 1.261 251 E HN 0.014 8.203 8.360 -0.286 0.000 0.405 252 S N 2.170 117.877 115.700 0.013 0.000 2.672 252 S HA 0.282 4.752 4.470 -0.001 0.000 0.271 252 S C -1.975 172.673 174.600 0.080 0.000 1.171 252 S CA -1.154 57.068 58.200 0.037 0.000 0.817 252 S CB 2.838 66.073 63.200 0.058 0.000 1.150 252 S HN 0.348 8.686 8.310 0.047 0.000 0.478 253 V N 2.002 121.969 119.914 0.088 0.000 2.740 253 V HA 0.055 4.433 4.120 0.133 -0.178 0.303 253 V C -0.678 175.559 176.094 0.237 0.000 1.054 253 V CA 1.462 63.854 62.300 0.153 0.000 1.106 253 V CB 0.370 32.280 31.823 0.144 0.000 0.957 253 V HN 0.471 8.699 8.190 0.064 0.000 0.486 254 V N 5.718 125.821 119.914 0.316 0.000 2.495 254 V HA 0.323 4.712 4.120 0.261 -0.113 0.298 254 V C -1.367 174.936 176.094 0.348 0.000 1.031 254 V CA -1.905 60.580 62.300 0.308 0.000 0.871 254 V CB 1.647 33.646 31.823 0.292 0.000 0.988 254 V HN 0.876 9.167 8.190 0.335 0.101 0.432 255 F N 9.788 129.774 119.950 0.060 0.000 2.420 255 F HA 0.309 4.304 4.527 -0.888 0.000 0.352 255 F C -2.432 173.271 175.800 -0.162 0.000 1.108 255 F CA -1.746 56.081 58.000 -0.287 0.000 1.162 255 F CB 1.631 40.534 39.000 -0.162 0.000 1.118 255 F HN 0.285 8.783 8.300 0.331 0.000 0.510 256 I N 6.638 126.791 120.570 -0.695 0.000 2.545 256 I HA 0.555 4.687 4.170 -0.430 -0.220 0.292 256 I C -2.398 173.505 176.117 -0.358 0.000 1.040 256 I CA -1.710 59.322 61.300 -0.448 0.000 1.068 256 I CB 3.422 41.345 38.000 -0.129 0.000 1.251 256 I HN 0.603 8.405 8.210 -0.679 0.000 0.424 257 Y N 8.033 128.104 120.300 -0.382 0.000 2.462 257 Y HA 0.603 5.208 4.550 0.092 0.000 0.346 257 Y C -2.731 173.127 175.900 -0.069 0.000 0.976 257 Y CA -2.476 55.560 58.100 -0.106 0.000 1.044 257 Y CB 4.085 42.492 38.460 -0.088 0.000 1.230 257 Y HN 0.073 8.224 8.280 -0.216 0.000 0.455 258 S N 4.949 120.328 115.700 -0.536 0.000 2.538 258 S HA 1.021 5.370 4.470 -0.581 -0.228 0.288 258 S C -1.762 172.230 174.600 -1.014 0.000 1.108 258 S CA -2.331 55.489 58.200 -0.633 0.000 0.971 258 S CB 1.833 64.907 63.200 -0.210 0.000 1.041 258 S HN 0.143 8.265 8.310 -0.313 0.000 0.483 259 M N 1.352 120.470 119.600 -0.804 0.000 2.465 259 M HA 0.719 4.868 4.480 -0.552 0.000 0.284 259 M C -2.586 173.441 176.300 -0.454 0.000 1.212 259 M CA -1.312 53.625 55.300 -0.605 0.000 0.910 259 M CB 2.236 34.493 32.600 -0.571 0.000 1.725 259 M HN -0.181 7.731 8.290 -0.631 0.000 0.477 260 P HA 0.186 4.269 4.420 -0.562 0.000 0.219 260 P C 1.470 178.367 177.300 -0.671 0.000 1.154 260 P CA 1.453 64.086 63.100 -0.778 0.000 0.826 260 P CB 0.932 31.846 31.700 -1.309 0.000 0.795 261 G N -0.892 107.630 108.800 -0.463 0.000 2.609 261 G HA2 -0.439 3.416 3.960 -0.175 0.000 0.235 261 G HA3 -0.439 3.432 3.960 -0.150 0.000 0.235 261 G C -0.013 174.777 174.900 -0.183 0.000 1.177 261 G CA 1.407 46.362 45.100 -0.241 0.000 0.707 261 G HN -0.133 7.892 8.290 -0.442 0.000 0.513 262 Y N -3.505 116.765 120.300 -0.050 0.000 2.509 262 Y HA 0.080 4.611 4.550 -0.031 0.000 0.293 262 Y C 1.033 176.911 175.900 -0.036 0.000 1.133 262 Y CA 1.220 59.297 58.100 -0.039 0.000 1.283 262 Y CB -0.119 38.316 38.460 -0.042 0.000 1.001 262 Y HN -0.589 7.229 8.280 -0.601 0.102 0.555 263 T N -1.750 112.735 114.554 -0.114 0.000 3.252 263 T HA 0.152 4.522 4.350 0.033 0.000 0.295 263 T C -0.914 173.730 174.700 -0.093 0.000 0.897 263 T CA -0.752 61.335 62.100 -0.022 0.000 0.905 263 T CB 0.238 69.168 68.868 0.103 0.000 1.202 263 T HN -0.152 7.766 8.240 -0.484 0.032 0.592 264 C N 0.090 119.288 119.300 -0.171 0.000 2.657 264 C HA 0.070 4.466 4.460 -0.106 0.000 0.404 264 C C -0.307 174.645 174.990 -0.064 0.000 1.291 264 C CA -1.498 57.444 59.018 -0.127 0.000 2.218 264 C CB 2.425 30.058 27.740 -0.179 0.000 2.687 264 C HN -0.453 7.628 8.230 -0.248 0.000 0.634 265 S N 0.954 116.633 115.700 -0.034 0.000 2.576 265 S HA -0.046 4.419 4.470 -0.009 0.000 0.276 265 S C 1.161 175.761 174.600 -0.001 0.000 1.339 265 S CA -0.205 57.989 58.200 -0.010 0.000 1.039 265 S CB 0.988 64.189 63.200 0.002 0.000 0.902 265 S HN 0.115 8.405 8.310 -0.033 0.000 0.516 266 I N 4.191 124.764 120.570 0.005 0.000 2.208 266 I HA -0.437 3.740 4.170 0.011 0.000 0.245 266 I C 1.470 177.601 176.117 0.023 0.000 1.097 266 I CA 3.713 65.021 61.300 0.013 0.000 1.363 266 I CB -0.234 37.774 38.000 0.013 0.000 1.051 266 I HN 0.582 8.794 8.210 0.003 0.000 0.413 267 R N -2.859 117.653 120.500 0.020 0.000 2.193 267 R HA -0.256 4.095 4.340 0.018 0.000 0.213 267 R C 2.211 178.528 176.300 0.028 0.000 1.055 267 R CA 2.557 58.668 56.100 0.017 0.000 0.995 267 R CB -0.584 29.720 30.300 0.006 0.000 0.893 267 R HN 0.302 8.562 8.270 0.015 0.018 0.459 268 E N 0.529 120.760 120.200 0.050 0.000 2.008 268 E HA -0.295 4.121 4.350 0.110 0.000 0.191 268 E C 1.873 178.597 176.600 0.206 0.000 0.986 268 E CA 2.955 59.426 56.400 0.120 0.000 0.807 268 E CB 0.018 29.779 29.700 0.101 0.000 0.766 268 E HN -0.507 7.721 8.360 0.036 0.153 0.450 269 R N -2.038 118.534 120.500 0.121 0.000 2.105 269 R HA -0.272 4.161 4.340 0.156 0.000 0.239 269 R C 2.536 178.932 176.300 0.160 0.000 1.135 269 R CA 2.861 59.037 56.100 0.127 0.000 0.967 269 R CB -0.245 30.076 30.300 0.036 0.000 0.861 269 R HN -0.360 7.945 8.270 0.058 0.000 0.442 270 M N -2.685 116.978 119.600 0.106 0.000 2.506 270 M HA 0.211 4.753 4.480 0.103 0.000 0.260 270 M C 1.245 177.589 176.300 0.073 0.000 1.104 270 M CA 2.375 57.728 55.300 0.090 0.000 1.112 270 M CB 0.400 33.039 32.600 0.066 0.000 1.401 270 M HN -0.661 7.664 8.290 0.081 0.014 0.473 271 L N 1.234 122.479 121.223 0.036 0.000 2.044 271 L HA -0.349 3.919 4.340 -0.119 0.000 0.205 271 L C 2.279 179.111 176.870 -0.063 0.000 1.075 271 L CA 2.765 57.553 54.840 -0.087 0.000 0.747 271 L CB -0.224 41.717 42.059 -0.197 0.000 0.903 271 L HN -0.436 7.695 8.230 0.068 0.141 0.435 272 Y N -1.614 118.663 120.300 -0.038 0.000 2.053 272 Y HA -0.594 3.985 4.550 0.049 0.000 0.277 272 Y C 2.878 178.784 175.900 0.011 0.000 1.159 272 Y CA 4.210 62.278 58.100 -0.052 0.000 1.125 272 Y CB -0.402 37.926 38.460 -0.220 0.000 0.969 272 Y HN -0.146 8.289 8.280 0.260 0.000 0.492 273 S N -2.480 113.314 115.700 0.157 0.000 2.399 273 S HA -0.345 4.164 4.470 0.065 0.000 0.231 273 S C 1.460 176.129 174.600 0.115 0.000 1.022 273 S CA 2.710 60.976 58.200 0.110 0.000 0.983 273 S CB -0.178 63.094 63.200 0.121 0.000 0.803 273 S HN -0.197 8.233 8.310 0.201 0.000 0.480 274 S N 0.463 116.239 115.700 0.126 0.000 2.428 274 S HA -0.166 4.385 4.470 0.134 0.000 0.230 274 S C 1.035 175.749 174.600 0.190 0.000 1.014 274 S CA 2.082 60.379 58.200 0.161 0.000 0.957 274 S CB 0.092 63.424 63.200 0.220 0.000 0.784 274 S HN -0.694 7.665 8.310 0.117 0.021 0.499 275 C N 0.231 119.626 119.300 0.159 0.000 2.634 275 C HA -0.007 4.566 4.460 0.187 0.000 0.268 275 C C 0.754 175.767 174.990 0.038 0.000 1.322 275 C CA 1.552 60.651 59.018 0.134 0.000 1.737 275 C CB 0.260 28.054 27.740 0.090 0.000 1.976 275 C HN -0.286 7.880 8.230 0.133 0.143 0.547 276 K N 1.565 121.998 120.400 0.056 0.000 2.113 276 K HA -0.437 3.786 4.320 -0.160 0.000 0.208 276 K C 1.554 178.085 176.600 -0.115 0.000 1.047 276 K CA 4.031 60.301 56.287 -0.028 0.000 0.928 276 K CB -0.173 32.386 32.500 0.098 0.000 0.716 276 K HN -0.411 7.816 8.250 0.125 0.097 0.446 277 S N -2.146 113.528 115.700 -0.044 0.000 2.336 277 S HA -0.123 4.304 4.470 -0.071 0.000 0.216 277 S C -0.123 174.432 174.600 -0.075 0.000 1.032 277 S CA 4.546 62.713 58.200 -0.054 0.000 0.973 277 S CB -1.724 61.467 63.200 -0.015 0.000 0.888 277 S HN 0.154 8.447 8.310 0.005 0.020 0.455 278 P HA -0.001 4.387 4.420 -0.053 0.000 0.217 278 P C 1.445 178.699 177.300 -0.075 0.000 1.150 278 P CA 2.246 65.315 63.100 -0.051 0.000 0.832 278 P CB 0.040 31.725 31.700 -0.025 0.000 0.787 279 L N -4.191 116.967 121.223 -0.109 0.000 2.191 279 L HA -0.179 4.113 4.340 -0.080 0.000 0.212 279 L C 1.819 178.573 176.870 -0.193 0.000 1.103 279 L CA 3.272 58.024 54.840 -0.147 0.000 0.769 279 L CB -1.007 40.928 42.059 -0.205 0.000 0.908 279 L HN 0.143 8.313 8.230 -0.099 0.000 0.438 280 L N -1.586 119.482 121.223 -0.259 0.000 2.131 280 L HA -0.320 3.872 4.340 -0.247 0.000 0.206 280 L C 2.142 178.945 176.870 -0.112 0.000 1.087 280 L CA 2.786 57.483 54.840 -0.239 0.000 0.767 280 L CB -0.462 41.424 42.059 -0.289 0.000 0.917 280 L HN -0.725 7.231 8.230 -0.250 0.124 0.441 281 E N 0.324 120.473 120.200 -0.086 0.000 2.150 281 E HA -0.338 3.987 4.350 -0.041 0.000 0.193 281 E C 2.798 179.381 176.600 -0.030 0.000 0.985 281 E CA 3.265 59.636 56.400 -0.049 0.000 0.814 281 E CB -0.194 29.479 29.700 -0.046 0.000 0.752 281 E HN -0.566 7.653 8.360 -0.098 0.082 0.466 282 I N -0.830 119.725 120.570 -0.026 0.000 2.493 282 I HA -0.384 3.804 4.170 0.030 0.000 0.254 282 I C 1.418 177.568 176.117 0.056 0.000 1.160 282 I CA 3.924 65.241 61.300 0.029 0.000 1.445 282 I CB -0.275 37.747 38.000 0.038 0.000 1.086 282 I HN 0.227 8.408 8.210 -0.048 0.000 0.433 283 V N 1.044 120.950 119.914 -0.013 0.000 2.302 283 V HA -0.411 3.677 4.120 -0.053 0.000 0.243 283 V C 2.177 178.261 176.094 -0.018 0.000 1.036 283 V CA 3.953 66.229 62.300 -0.039 0.000 1.020 283 V CB -0.495 31.293 31.823 -0.058 0.000 0.657 283 V HN -0.770 7.276 8.190 -0.041 0.120 0.453 284 E N -1.424 118.766 120.200 -0.016 0.000 2.285 284 E HA 0.013 4.584 4.350 -0.005 -0.223 0.194 284 E C 2.824 179.421 176.600 -0.005 0.000 0.997 284 E CA 2.581 58.976 56.400 -0.009 0.000 0.845 284 E CB 0.247 29.940 29.700 -0.012 0.000 0.782 284 E HN 0.253 8.596 8.360 -0.027 0.000 0.491 285 R N -3.569 116.929 120.500 -0.003 0.000 2.444 285 R HA 0.187 4.526 4.340 -0.002 0.000 0.201 285 R C 1.452 177.758 176.300 0.011 0.000 0.861 285 R CA 1.030 57.129 56.100 -0.001 0.000 1.034 285 R CB 0.057 30.351 30.300 -0.010 0.000 1.347 285 R HN 0.213 8.367 8.270 -0.005 0.112 0.659 286 Q N -0.491 119.326 119.800 0.028 0.000 2.165 286 Q HA -0.048 4.314 4.340 0.036 0.000 0.197 286 Q C 1.356 177.421 176.000 0.109 0.000 0.952 286 Q CA 2.619 58.459 55.803 0.062 0.000 0.848 286 Q CB 0.978 29.753 28.738 0.061 0.000 0.931 286 Q HN -0.550 7.735 8.270 0.025 0.000 0.470 287 L N -3.477 117.801 121.223 0.093 0.000 2.558 287 L HA -0.058 4.305 4.340 0.039 0.000 0.225 287 L C -0.936 175.932 176.870 -0.004 0.000 1.128 287 L CA -0.021 54.835 54.840 0.026 0.000 0.868 287 L CB 0.454 42.479 42.059 -0.056 0.000 1.006 287 L HN -0.393 7.889 8.230 0.087 0.000 0.454 288 Q N -6.526 113.276 119.800 0.004 0.000 2.461 288 Q HA -0.434 4.103 4.340 -0.001 -0.198 0.273 288 Q C -0.966 175.028 176.000 -0.010 0.000 1.163 288 Q CA 0.590 56.392 55.803 -0.003 0.000 0.929 288 Q CB -2.224 26.513 28.738 -0.001 0.000 1.334 288 Q HN -0.219 7.989 8.270 0.015 0.071 0.499 289 M N 0.198 119.788 119.600 -0.016 0.000 2.268 289 M HA 0.171 4.640 4.480 -0.017 0.000 0.344 289 M C -1.449 174.851 176.300 0.001 0.000 1.106 289 M CA -1.903 53.386 55.300 -0.018 0.000 1.010 289 M CB 1.717 34.292 32.600 -0.042 0.000 1.649 289 M HN -0.295 7.962 8.290 -0.017 0.022 0.443 290 D N 5.010 125.416 120.400 0.010 0.000 2.368 290 D HA -0.078 4.577 4.640 0.025 0.000 0.240 290 D C -2.087 174.243 176.300 0.051 0.000 1.169 290 D CA 0.014 54.031 54.000 0.027 0.000 0.906 290 D CB 1.466 42.283 40.800 0.029 0.000 1.187 290 D HN 0.268 8.641 8.370 0.004 0.000 0.435 291 V N -0.193 119.761 119.914 0.067 0.000 2.525 291 V HA 0.150 4.495 4.120 0.129 -0.148 0.299 291 V C 0.119 176.271 176.094 0.097 0.000 1.034 291 V CA -1.932 60.432 62.300 0.107 0.000 0.863 291 V CB 2.633 34.534 31.823 0.129 0.000 0.999 291 V HN 0.053 8.275 8.190 0.054 0.000 0.423 292 I N 5.880 126.521 120.570 0.118 0.000 2.091 292 I HA -0.357 3.856 4.170 0.072 0.000 0.239 292 I C 0.149 176.297 176.117 0.052 0.000 1.061 292 I CA 2.322 63.679 61.300 0.095 0.000 1.317 292 I CB -0.069 38.028 38.000 0.162 0.000 1.031 292 I HN 0.885 9.080 8.210 0.146 0.103 0.401 293 R N -3.727 116.824 120.500 0.084 0.000 2.741 293 R HA 0.168 4.534 4.340 0.042 0.000 0.274 293 R C -2.372 174.009 176.300 0.134 0.000 1.029 293 R CA -1.168 54.967 56.100 0.059 0.000 0.880 293 R CB 3.944 34.235 30.300 -0.015 0.000 1.264 293 R HN -0.537 7.814 8.270 0.134 0.000 0.465 294 K N 0.779 121.259 120.400 0.132 0.000 3.122 294 K HA 0.367 5.046 4.320 0.395 -0.121 0.193 294 K C -0.343 176.302 176.600 0.075 0.000 1.141 294 K CA -0.853 55.583 56.287 0.248 0.000 0.975 294 K CB -1.162 31.528 32.500 0.317 0.000 1.173 294 K HN 0.349 8.643 8.250 0.073 0.000 0.546 295 I N 0.715 121.270 120.570 -0.025 0.000 2.754 295 I HA -0.191 4.103 4.170 -0.015 -0.133 0.285 295 I C -0.609 175.465 176.117 -0.071 0.000 1.166 295 I CA 0.520 61.797 61.300 -0.038 0.000 1.417 295 I CB 0.856 38.844 38.000 -0.019 0.000 1.382 295 I HN -0.406 7.791 8.210 -0.021 0.000 0.588 296 E N 4.126 124.335 120.200 0.014 0.000 2.290 296 E HA 0.750 5.246 4.350 -0.049 -0.175 0.274 296 E C -1.091 175.508 176.600 -0.001 0.000 0.889 296 E CA -1.013 55.388 56.400 0.001 0.000 0.760 296 E CB 3.553 33.295 29.700 0.070 0.000 1.206 296 E HN 0.119 8.519 8.360 0.066 0.000 0.419 297 I N -0.741 119.758 120.570 -0.117 0.000 3.042 297 I HA 0.457 4.566 4.170 -0.102 0.000 0.310 297 I C -1.473 174.514 176.117 -0.215 0.000 1.117 297 I CA -2.330 58.873 61.300 -0.161 0.000 1.003 297 I CB 2.646 40.504 38.000 -0.237 0.000 1.228 297 I HN 0.635 8.735 8.210 -0.184 0.000 0.443 298 D N -0.047 120.245 120.400 -0.179 0.000 2.301 298 D HA 0.088 4.757 4.640 -0.186 -0.140 0.206 298 D C 0.092 176.302 176.300 -0.150 0.000 0.979 298 D CA 1.931 55.838 54.000 -0.155 0.000 0.874 298 D CB 1.830 42.582 40.800 -0.081 0.000 0.968 298 D HN 0.223 8.494 8.370 -0.165 0.000 0.510 299 N N -5.439 113.161 118.700 -0.167 0.000 1.952 299 N HA 0.093 4.766 4.740 -0.112 0.000 0.231 299 N C 0.044 175.446 175.510 -0.181 0.000 1.378 299 N CA -0.295 52.672 53.050 -0.138 0.000 0.828 299 N CB 1.448 39.877 38.487 -0.097 0.000 1.097 299 N HN -0.205 8.059 8.380 -0.194 0.000 0.476 300 G N -0.130 108.526 108.800 -0.241 0.000 2.284 300 G HA2 -0.368 3.403 3.960 -0.315 0.000 0.261 300 G HA3 -0.368 3.434 3.960 -0.263 0.000 0.261 300 G C 0.714 175.459 174.900 -0.258 0.000 0.997 300 G CA 1.144 46.079 45.100 -0.274 0.000 0.621 300 G HN 0.135 8.271 8.290 -0.257 0.000 0.534 301 D N 2.052 122.319 120.400 -0.222 0.000 2.221 301 D HA -0.227 4.311 4.640 -0.170 0.000 0.204 301 D C 1.280 177.421 176.300 -0.265 0.000 0.982 301 D CA 2.146 56.026 54.000 -0.200 0.000 0.857 301 D CB 0.066 40.773 40.800 -0.155 0.000 0.934 301 D HN -0.016 8.379 8.370 -0.204 -0.147 0.475 302 E N -3.112 116.848 120.200 -0.399 0.000 2.418 302 E HA -0.158 3.884 4.350 -0.513 0.000 0.197 302 E C 0.246 176.408 176.600 -0.731 0.000 1.026 302 E CA 0.544 56.538 56.400 -0.676 0.000 0.862 302 E CB 0.215 29.279 29.700 -1.060 0.000 0.799 302 E HN -0.585 7.688 8.360 -0.379 -0.140 0.518 303 L N 0.922 121.875 121.223 -0.449 0.000 2.407 303 L HA -0.096 4.117 4.340 -0.211 0.000 0.282 303 L C -0.937 175.827 176.870 -0.177 0.000 1.110 303 L CA 0.297 54.969 54.840 -0.279 0.000 0.863 303 L CB -0.911 40.986 42.059 -0.269 0.000 1.207 303 L HN -0.603 7.228 8.230 -0.379 0.172 0.454 304 T N 2.711 117.225 114.554 -0.067 0.000 2.853 304 T HA 0.276 4.609 4.350 -0.029 0.000 0.311 304 T C -0.308 174.442 174.700 0.084 0.000 1.307 304 T CA -2.248 59.851 62.100 -0.001 0.000 1.019 304 T CB 2.529 71.400 68.868 0.004 0.000 1.264 304 T HN -0.719 7.532 8.240 0.018 0.000 0.497 305 A N 4.333 127.231 122.820 0.131 0.000 2.076 305 A HA -0.201 4.320 4.320 0.335 0.000 0.220 305 A C 1.377 179.110 177.584 0.249 0.000 1.160 305 A CA 2.986 55.174 52.037 0.252 0.000 0.653 305 A CB -0.334 18.821 19.000 0.259 0.000 0.801 305 A HN 0.649 8.861 8.150 0.104 0.000 0.455 306 D N -1.873 118.639 120.400 0.187 0.000 2.137 306 D HA -0.211 4.550 4.640 0.202 0.000 0.202 306 D C 1.377 177.813 176.300 0.227 0.000 0.970 306 D CA 3.013 57.130 54.000 0.195 0.000 0.837 306 D CB 0.287 41.172 40.800 0.142 0.000 0.981 306 D HN -0.576 7.835 8.370 0.150 0.050 0.475 307 F N 0.646 120.611 119.950 0.025 0.000 2.163 307 F HA -0.301 4.226 4.527 -0.001 0.000 0.297 307 F C 1.042 176.794 175.800 -0.079 0.000 1.094 307 F CA 3.508 61.493 58.000 -0.024 0.000 1.290 307 F CB 0.473 39.434 39.000 -0.064 0.000 1.017 307 F HN -0.773 7.608 8.300 0.287 0.091 0.483 308 L N -2.646 118.567 121.223 -0.016 0.000 2.131 308 L HA -0.489 3.640 4.340 -0.351 0.000 0.210 308 L C 1.945 178.607 176.870 -0.347 0.000 1.092 308 L CA 3.112 57.712 54.840 -0.402 0.000 0.759 308 L CB -0.584 40.965 42.059 -0.850 0.000 0.903 308 L HN 0.388 8.677 8.230 0.098 0.000 0.435 309 Y N 0.483 120.740 120.300 -0.072 0.000 2.133 309 Y HA -0.460 4.283 4.550 0.321 0.000 0.287 309 Y C 1.351 177.278 175.900 0.046 0.000 1.134 309 Y CA 3.419 61.602 58.100 0.140 0.000 1.133 309 Y CB 0.133 38.695 38.460 0.169 0.000 0.987 309 Y HN -0.670 7.742 8.280 0.219 0.000 0.502 310 D N -1.668 118.699 120.400 -0.055 0.000 2.178 310 D HA -0.344 4.201 4.640 -0.159 0.000 0.201 310 D C 1.859 177.974 176.300 -0.307 0.000 0.980 310 D CA 2.925 56.821 54.000 -0.174 0.000 0.842 310 D CB 0.112 40.844 40.800 -0.112 0.000 0.948 310 D HN -0.386 8.040 8.370 0.094 0.000 0.472 311 E N -2.589 117.365 120.200 -0.409 0.000 2.152 311 E HA -0.199 3.920 4.350 -0.384 0.000 0.192 311 E C 2.234 178.672 176.600 -0.269 0.000 0.983 311 E CA 2.471 58.637 56.400 -0.390 0.000 0.818 311 E CB 0.135 29.565 29.700 -0.449 0.000 0.758 311 E HN 0.050 8.132 8.360 -0.431 0.020 0.467 312 V N -2.967 116.796 119.914 -0.252 0.000 2.992 312 V HA -0.169 3.809 4.120 -0.236 0.000 0.250 312 V C 0.826 176.657 176.094 -0.439 0.000 1.090 312 V CA 1.386 63.533 62.300 -0.256 0.000 1.101 312 V CB 0.905 32.644 31.823 -0.141 0.000 0.743 312 V HN -0.768 7.172 8.190 -0.249 0.101 0.468 313 H N -1.278 117.518 119.070 -0.457 0.000 2.351 313 H HA 0.394 4.765 4.556 -0.308 0.000 0.232 313 H C -1.541 173.601 175.328 -0.309 0.000 1.452 313 H CA -2.694 53.087 56.048 -0.444 0.000 1.236 313 H CB -0.216 29.091 29.762 -0.757 0.000 1.579 313 H HN 0.091 8.186 8.280 -0.310 0.000 0.535 314 P HA 0.098 4.451 4.420 -0.111 0.000 0.274 314 P C 0.596 177.854 177.300 -0.070 0.000 1.260 314 P CA -0.190 62.840 63.100 -0.117 0.000 0.793 314 P CB 0.988 32.615 31.700 -0.122 0.000 1.048 315 K N -1.071 119.302 120.400 -0.046 0.000 2.589 315 K HA -0.139 4.173 4.320 -0.014 0.000 0.192 315 K C 0.406 176.989 176.600 -0.028 0.000 1.029 315 K CA 0.533 56.806 56.287 -0.024 0.000 1.031 315 K CB -0.915 31.578 32.500 -0.012 0.000 0.821 315 K HN 0.149 8.369 8.250 -0.050 0.000 0.502 316 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 316 Q HA 0.000 4.320 4.340 -0.033 0.000 0.214 316 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 316 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 316 Q HN 0.000 8.113 8.270 -0.058 0.122 0.481