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 1q6b_13_B DATA FIRST_RESID 201 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV 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 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A C 0.000 177.584 177.584 -0.000 0.000 1.274 201 A CA 0.000 52.037 52.037 0.000 0.000 0.836 201 A CB 0.000 19.000 19.000 0.000 0.000 0.831 202 M N -1.164 118.436 119.600 0.000 0.000 7.318 202 M HA -0.307 4.173 4.480 -0.000 0.000 0.157 202 M C -1.512 174.788 176.300 0.000 0.000 0.481 202 M CA 0.498 55.798 55.300 -0.000 0.000 1.311 202 M CB 0.616 33.216 32.600 -0.000 0.000 0.422 202 M HN 0.052 8.342 8.290 0.000 0.000 0.190 203 A N 1.712 124.532 122.820 0.000 0.000 2.435 203 A HA -0.121 4.199 4.320 0.000 0.000 0.686 203 A C -1.828 175.757 177.584 0.001 0.000 0.138 203 A CA 0.310 52.347 52.037 0.000 0.000 0.025 203 A CB 0.134 19.134 19.000 0.000 0.000 3.974 203 A HN 0.155 8.305 8.150 0.000 0.000 0.548 204 R N 1.867 122.367 120.500 0.001 0.000 2.541 204 R HA 0.073 4.414 4.340 0.001 0.000 0.332 204 R C 0.941 177.242 176.300 0.002 0.000 0.951 204 R CA -0.346 55.755 56.100 0.001 0.000 1.136 204 R CB 0.261 30.562 30.300 0.001 0.000 1.449 204 R HN 0.243 8.513 8.270 0.001 0.000 0.531 205 M N 1.635 121.236 119.600 0.002 0.000 3.288 205 M HA -0.278 4.341 4.480 0.003 -0.138 0.291 205 M C 0.239 176.541 176.300 0.003 0.000 1.067 205 M CA 2.780 58.082 55.300 0.003 0.000 1.066 205 M CB 0.051 32.653 32.600 0.003 0.000 1.172 205 M HN -0.234 8.057 8.290 0.001 0.000 0.584 206 S N -3.043 112.658 115.700 0.003 0.000 3.548 206 S HA -0.224 4.248 4.470 0.002 0.000 0.698 206 S C -1.007 173.596 174.600 0.004 0.000 2.212 206 S CA 0.783 58.985 58.200 0.003 0.000 2.310 206 S CB -0.602 62.600 63.200 0.003 0.000 0.322 206 S HN -0.004 8.308 8.310 0.002 0.000 1.416 207 P HA -0.127 4.296 4.420 0.006 0.000 0.231 207 P C -0.136 177.168 177.300 0.007 0.000 1.158 207 P CA 1.791 64.894 63.100 0.006 0.000 0.763 207 P CB -0.138 31.566 31.700 0.006 0.000 0.805 208 A N -0.861 121.963 122.820 0.006 0.000 1.986 208 A HA -0.341 3.983 4.320 0.007 0.000 0.220 208 A C 1.837 179.425 177.584 0.006 0.000 1.171 208 A CA 3.028 55.069 52.037 0.006 0.000 0.640 208 A CB -0.956 18.047 19.000 0.005 0.000 0.811 208 A HN 0.005 8.063 8.150 0.005 0.095 0.451 209 D N -2.304 118.100 120.400 0.007 0.000 2.117 209 D HA -0.289 4.354 4.640 0.005 0.000 0.197 209 D C 2.360 178.665 176.300 0.009 0.000 0.987 209 D CA 3.399 57.403 54.000 0.007 0.000 0.829 209 D CB -0.633 40.172 40.800 0.009 0.000 0.961 209 D HN -0.426 7.928 8.370 0.006 0.020 0.460 210 K N -0.484 119.923 120.400 0.011 0.000 2.147 210 K HA -0.303 4.026 4.320 0.016 0.000 0.205 210 K C 2.456 179.062 176.600 0.010 0.000 1.049 210 K CA 2.708 59.003 56.287 0.013 0.000 0.936 210 K CB -0.138 32.370 32.500 0.014 0.000 0.722 210 K HN -0.412 7.746 8.250 0.011 0.098 0.446 211 R N -1.936 118.570 120.500 0.010 0.000 2.075 211 R HA -0.228 4.121 4.340 0.015 0.000 0.232 211 R C 2.481 178.787 176.300 0.009 0.000 1.126 211 R CA 2.084 58.191 56.100 0.012 0.000 0.963 211 R CB -0.726 29.581 30.300 0.012 0.000 0.858 211 R HN -0.400 7.754 8.270 0.010 0.122 0.435 212 K N 0.623 121.026 120.400 0.006 0.000 2.097 212 K HA -0.211 4.331 4.320 0.005 -0.220 0.206 212 K C 2.696 179.295 176.600 -0.001 0.000 1.049 212 K CA 3.165 59.453 56.287 0.003 0.000 0.933 212 K CB -0.361 32.140 32.500 0.000 0.000 0.717 212 K HN -0.158 8.010 8.250 0.006 0.085 0.442 213 L N -1.026 120.194 121.223 -0.004 0.000 2.083 213 L HA -0.300 4.027 4.340 -0.023 0.000 0.209 213 L C 2.286 179.142 176.870 -0.023 0.000 1.083 213 L CA 2.956 57.786 54.840 -0.016 0.000 0.752 213 L CB -0.084 41.970 42.059 -0.009 0.000 0.899 213 L HN -0.004 8.120 8.230 0.001 0.107 0.433 214 L N -1.863 119.356 121.223 -0.007 0.000 2.093 214 L HA -0.442 3.884 4.340 -0.023 0.000 0.208 214 L C 2.091 178.979 176.870 0.029 0.000 1.085 214 L CA 2.988 57.830 54.840 0.004 0.000 0.755 214 L CB -1.089 40.985 42.059 0.024 0.000 0.904 214 L HN -0.164 7.950 8.230 0.001 0.117 0.435 215 D N -0.319 120.095 120.400 0.023 0.000 2.123 215 D HA -0.337 4.325 4.640 0.036 0.000 0.196 215 D C 2.686 179.010 176.300 0.039 0.000 0.992 215 D CA 3.790 57.808 54.000 0.029 0.000 0.833 215 D CB -0.734 40.075 40.800 0.016 0.000 0.954 215 D HN 0.276 8.565 8.370 0.015 0.090 0.455 216 E N -0.340 119.874 120.200 0.024 0.000 2.110 216 E HA -0.271 4.100 4.350 0.035 0.000 0.193 216 E C 2.511 179.152 176.600 0.069 0.000 0.988 216 E CA 2.696 59.114 56.400 0.030 0.000 0.804 216 E CB -0.081 29.619 29.700 -0.000 0.000 0.745 216 E HN -0.652 7.709 8.360 0.010 0.004 0.458 217 L N -1.292 119.963 121.223 0.053 0.000 2.083 217 L HA -0.459 3.955 4.340 0.124 0.000 0.209 217 L C 1.999 179.080 176.870 0.351 0.000 1.083 217 L CA 3.651 58.571 54.840 0.133 0.000 0.752 217 L CB -0.570 41.461 42.059 -0.046 0.000 0.899 217 L HN -0.489 7.635 8.230 0.012 0.114 0.433 218 R N -0.969 119.667 120.500 0.227 0.000 2.073 218 R HA -0.403 4.093 4.340 0.259 0.000 0.234 218 R C 2.879 179.277 176.300 0.165 0.000 1.134 218 R CA 3.837 60.054 56.100 0.195 0.000 0.952 218 R CB -0.380 29.972 30.300 0.087 0.000 0.850 218 R HN 0.105 8.354 8.270 0.147 0.109 0.433 219 S N 0.679 116.454 115.700 0.126 0.000 2.368 219 S HA -0.252 4.261 4.470 0.072 0.000 0.224 219 S C 2.224 176.913 174.600 0.148 0.000 1.029 219 S CA 3.909 62.169 58.200 0.101 0.000 0.988 219 S CB -0.143 63.097 63.200 0.067 0.000 0.838 219 S HN -0.561 7.738 8.310 0.110 0.076 0.462 220 I N 2.601 123.287 120.570 0.193 0.000 2.142 220 I HA -0.497 3.766 4.170 0.154 0.000 0.240 220 I C 1.768 178.046 176.117 0.269 0.000 1.078 220 I CA 4.239 65.671 61.300 0.219 0.000 1.343 220 I CB -0.035 38.121 38.000 0.261 0.000 1.046 220 I HN 0.445 8.657 8.210 0.187 0.110 0.405 221 Y N -0.302 120.110 120.300 0.186 0.000 2.114 221 Y HA -0.499 3.936 4.550 -0.190 0.000 0.282 221 Y C 1.580 177.493 175.900 0.022 0.000 1.165 221 Y CA 1.997 60.098 58.100 0.002 0.000 1.148 221 Y CB -0.479 38.018 38.460 0.061 0.000 0.972 221 Y HN 0.513 8.986 8.280 0.531 0.126 0.504 222 R N -2.707 117.952 120.500 0.264 0.000 2.133 222 R HA -0.441 4.034 4.340 0.225 0.000 0.247 222 R C 2.321 178.742 176.300 0.201 0.000 1.151 222 R CA 3.837 60.052 56.100 0.191 0.000 0.971 222 R CB -0.429 29.927 30.300 0.093 0.000 0.866 222 R HN 0.000 8.320 8.270 0.265 0.109 0.447 223 T N 0.958 115.610 114.554 0.163 0.000 2.904 223 T HA -0.206 4.215 4.350 0.119 0.000 0.267 223 T C 1.451 176.214 174.700 0.105 0.000 1.059 223 T CA 4.233 66.406 62.100 0.122 0.000 1.137 223 T CB -0.527 68.400 68.868 0.099 0.000 0.879 223 T HN -0.428 7.778 8.240 0.173 0.138 0.467 224 I N 1.862 122.496 120.570 0.106 0.000 2.113 224 I HA -0.474 3.723 4.170 0.045 0.000 0.238 224 I C 1.408 177.557 176.117 0.053 0.000 1.070 224 I CA 2.373 63.704 61.300 0.052 0.000 1.332 224 I CB -1.498 36.474 38.000 -0.046 0.000 1.044 224 I HN -0.169 7.991 8.210 0.147 0.138 0.402 225 V N -1.318 118.596 119.914 0.000 0.000 2.453 225 V HA -0.537 3.397 4.120 -0.310 0.000 0.252 225 V C 2.578 178.632 176.094 -0.066 0.000 1.068 225 V CA 4.058 66.227 62.300 -0.218 0.000 1.070 225 V CB -0.560 30.980 31.823 -0.472 0.000 0.664 225 V HN -0.358 7.889 8.190 0.096 0.000 0.461 226 L N -3.327 117.927 121.223 0.051 0.000 2.072 226 L HA -0.265 4.129 4.340 0.090 0.000 0.205 226 L C 1.077 178.011 176.870 0.107 0.000 1.079 226 L CA 2.330 57.227 54.840 0.096 0.000 0.752 226 L CB 0.189 42.320 42.059 0.120 0.000 0.906 226 L HN -0.810 7.350 8.230 0.084 0.119 0.436 227 E N -4.791 115.468 120.200 0.100 0.000 2.481 227 E HA -0.013 4.382 4.350 0.074 0.000 0.198 227 E C 2.425 179.069 176.600 0.074 0.000 1.027 227 E CA 0.302 56.749 56.400 0.079 0.000 0.900 227 E CB 0.549 30.281 29.700 0.054 0.000 0.993 227 E HN -0.048 8.169 8.360 0.095 0.200 0.482 228 Y N 2.351 122.614 120.300 -0.062 0.000 2.145 228 Y HA -0.306 4.116 4.550 -0.213 0.000 0.286 228 Y C 0.087 175.823 175.900 -0.274 0.000 1.145 228 Y CA 3.811 61.794 58.100 -0.195 0.000 1.148 228 Y CB 0.203 38.506 38.460 -0.261 0.000 0.981 228 Y HN 0.568 8.722 8.280 0.199 0.245 0.507 229 F N -4.259 115.676 119.950 -0.025 0.000 2.664 229 F HA 0.048 4.474 4.527 -0.169 0.000 0.301 229 F C -0.632 175.132 175.800 -0.060 0.000 1.126 229 F CA 0.019 57.976 58.000 -0.072 0.000 1.373 229 F CB -0.536 38.475 39.000 0.018 0.000 1.042 229 F HN -0.043 8.480 8.300 0.372 0.000 0.535 230 N N 0.581 119.312 118.700 0.050 0.000 2.204 230 N HA -0.172 4.606 4.740 0.065 0.000 0.232 230 N C 0.507 176.018 175.510 0.001 0.000 1.340 230 N CA 0.591 53.661 53.050 0.033 0.000 0.883 230 N CB 0.345 38.838 38.487 0.010 0.000 1.109 230 N HN -0.621 7.534 8.380 0.005 0.228 0.470 231 T N -7.881 106.675 114.554 0.002 0.000 2.955 231 T HA 0.152 4.494 4.350 -0.015 0.000 0.251 231 T C -0.904 173.786 174.700 -0.017 0.000 1.002 231 T CA 0.924 63.020 62.100 -0.007 0.000 0.970 231 T CB 1.108 69.980 68.868 0.006 0.000 1.091 231 T HN -0.183 8.064 8.240 0.011 0.000 0.495 232 D N -0.549 119.844 120.400 -0.013 0.000 2.601 232 D HA 0.074 4.702 4.640 -0.021 0.000 0.350 232 D C -1.288 175.006 176.300 -0.009 0.000 1.386 232 D CA -0.007 53.985 54.000 -0.013 0.000 0.929 232 D CB 1.689 42.485 40.800 -0.006 0.000 1.456 232 D HN -0.600 7.794 8.370 -0.006 -0.027 0.430 233 A N 0.360 123.176 122.820 -0.007 0.000 2.520 233 A HA -0.076 4.248 4.320 0.007 0.000 0.235 233 A C 0.390 177.971 177.584 -0.004 0.000 1.065 233 A CA 1.001 53.039 52.037 0.001 0.000 0.764 233 A CB 0.692 19.698 19.000 0.010 0.000 1.002 233 A HN -0.380 8.065 8.150 -0.009 -0.300 0.502 234 K N 2.626 123.028 120.400 0.004 0.000 2.480 234 K HA -0.029 4.291 4.320 -0.001 0.000 0.241 234 K C -0.135 176.469 176.600 0.007 0.000 1.261 234 K CA 0.157 56.446 56.287 0.004 0.000 1.193 234 K CB -2.523 29.982 32.500 0.008 0.000 1.598 234 K HN 0.260 8.515 8.250 0.009 0.000 0.278 235 V N 2.335 122.248 119.914 -0.001 0.000 2.427 235 V HA -0.492 3.633 4.120 0.009 0.000 0.248 235 V C 1.108 177.200 176.094 -0.003 0.000 1.051 235 V CA 3.856 66.155 62.300 -0.001 0.000 1.048 235 V CB -0.011 31.806 31.823 -0.009 0.000 0.666 235 V HN -0.237 7.885 8.190 -0.011 0.061 0.456 236 N N -0.350 118.353 118.700 0.004 0.000 2.061 236 N HA -0.504 4.256 4.740 0.033 0.000 0.193 236 N C 1.711 177.236 175.510 0.025 0.000 1.030 236 N CA 4.282 57.345 53.050 0.022 0.000 0.856 236 N CB -0.186 38.315 38.487 0.024 0.000 1.023 236 N HN 0.465 8.831 8.380 -0.000 0.014 0.424 237 E N -0.279 119.933 120.200 0.020 0.000 2.106 237 E HA -0.310 4.055 4.350 0.025 0.000 0.192 237 E C 2.535 179.152 176.600 0.029 0.000 0.984 237 E CA 3.064 59.478 56.400 0.023 0.000 0.806 237 E CB -0.375 29.335 29.700 0.017 0.000 0.750 237 E HN -0.176 8.193 8.360 0.015 0.000 0.458 238 R N -1.154 119.363 120.500 0.027 0.000 2.066 238 R HA -0.210 4.159 4.340 0.049 0.000 0.232 238 R C 2.701 179.027 176.300 0.045 0.000 1.131 238 R CA 2.176 58.299 56.100 0.038 0.000 0.955 238 R CB -0.326 29.992 30.300 0.031 0.000 0.851 238 R HN -0.845 7.343 8.270 0.020 0.094 0.432 239 I N -0.023 120.549 120.570 0.003 0.000 2.286 239 I HA -0.515 3.611 4.170 -0.074 0.000 0.248 239 I C 1.460 177.619 176.117 0.069 0.000 1.115 239 I CA 4.176 65.462 61.300 -0.025 0.000 1.392 239 I CB -0.490 37.449 38.000 -0.102 0.000 1.065 239 I HN 0.879 8.948 8.210 -0.007 0.138 0.418 240 D N 0.194 120.631 120.400 0.062 0.000 2.092 240 D HA -0.416 4.268 4.640 0.074 0.000 0.193 240 D C 2.045 178.392 176.300 0.078 0.000 0.994 240 D CA 4.303 58.344 54.000 0.068 0.000 0.828 240 D CB -0.036 40.792 40.800 0.047 0.000 0.963 240 D HN 0.239 8.430 8.370 0.044 0.206 0.450 241 E N 0.432 120.673 120.200 0.069 0.000 2.085 241 E HA -0.326 4.033 4.350 0.015 0.000 0.194 241 E C 1.985 178.623 176.600 0.064 0.000 0.994 241 E CA 3.098 59.526 56.400 0.048 0.000 0.801 241 E CB -0.153 29.572 29.700 0.042 0.000 0.743 241 E HN -0.497 7.901 8.360 0.063 0.000 0.453 242 F N 0.440 120.371 119.950 -0.031 0.000 2.113 242 F HA -0.413 4.100 4.527 -0.024 0.000 0.297 242 F C 1.569 177.356 175.800 -0.022 0.000 1.103 242 F CA 4.048 62.022 58.000 -0.045 0.000 1.248 242 F CB 0.247 39.175 39.000 -0.121 0.000 0.999 242 F HN -0.531 7.819 8.300 0.232 0.090 0.475 243 V N -0.891 119.178 119.914 0.257 0.000 2.407 243 V HA -0.685 3.550 4.120 0.191 0.000 0.248 243 V C 1.934 178.100 176.094 0.120 0.000 1.055 243 V CA 4.888 67.284 62.300 0.160 0.000 1.049 243 V CB -0.166 31.721 31.823 0.105 0.000 0.662 243 V HN 0.809 8.975 8.190 0.260 0.180 0.455 244 S N 1.506 117.267 115.700 0.101 0.000 2.345 244 S HA -0.246 4.353 4.470 0.215 0.000 0.219 244 S C 1.959 176.627 174.600 0.114 0.000 1.031 244 S CA 3.825 62.101 58.200 0.125 0.000 0.984 244 S CB -0.534 62.698 63.200 0.053 0.000 0.874 244 S HN 0.473 8.613 8.310 0.085 0.221 0.451 245 K N 2.363 122.758 120.400 -0.008 0.000 2.057 245 K HA -0.299 4.031 4.320 0.017 0.000 0.207 245 K C 2.206 178.802 176.600 -0.006 0.000 1.049 245 K CA 3.276 59.542 56.287 -0.035 0.000 0.931 245 K CB -0.214 32.198 32.500 -0.148 0.000 0.714 245 K HN 0.263 8.376 8.250 -0.044 0.111 0.440 246 A N -0.396 122.358 122.820 -0.111 0.000 1.892 246 A HA -0.311 3.940 4.320 -0.115 0.000 0.218 246 A C 1.189 178.898 177.584 0.209 0.000 1.188 246 A CA 3.382 55.389 52.037 -0.050 0.000 0.631 246 A CB -0.678 18.267 19.000 -0.093 0.000 0.822 246 A HN 0.301 8.325 8.150 -0.210 0.000 0.447 247 F N -0.055 119.965 119.950 0.117 0.000 2.163 247 F HA -0.177 4.539 4.527 0.315 0.000 0.297 247 F C 2.110 178.002 175.800 0.153 0.000 1.094 247 F CA 0.183 58.319 58.000 0.227 0.000 1.290 247 F CB -0.044 39.114 39.000 0.264 0.000 1.017 247 F HN -0.727 7.771 8.300 0.329 0.000 0.483 248 F N 1.964 121.787 119.950 -0.211 0.000 2.134 248 F HA -0.376 3.787 4.527 -0.607 0.000 0.299 248 F C 0.941 176.624 175.800 -0.194 0.000 1.097 248 F CA 2.743 60.537 58.000 -0.344 0.000 1.264 248 F CB 0.512 39.387 39.000 -0.209 0.000 1.001 248 F HN 0.368 8.637 8.300 0.236 0.173 0.479 249 A N -3.345 119.550 122.820 0.126 0.000 2.346 249 A HA -0.030 4.338 4.320 0.080 0.000 0.242 249 A C -1.458 176.138 177.584 0.019 0.000 1.323 249 A CA -0.830 51.249 52.037 0.070 0.000 0.940 249 A CB -0.697 18.339 19.000 0.060 0.000 0.943 249 A HN 0.322 8.439 8.150 0.156 0.127 0.501 250 D N -1.945 118.450 120.400 -0.009 0.000 2.755 250 D HA -0.447 4.245 4.640 0.088 0.000 0.227 250 D C -1.206 175.132 176.300 0.063 0.000 1.211 250 D CA 1.229 55.248 54.000 0.031 0.000 0.663 250 D CB -1.555 39.231 40.800 -0.023 0.000 0.983 250 D HN -0.546 7.655 8.370 -0.085 0.117 0.407 251 I N -2.310 118.326 120.570 0.110 0.000 2.428 251 I HA 0.009 4.218 4.170 0.064 0.000 0.296 251 I C -0.493 175.694 176.117 0.117 0.000 0.985 251 I CA -0.274 61.082 61.300 0.094 0.000 1.260 251 I CB 1.119 39.163 38.000 0.074 0.000 1.389 251 I HN -0.142 8.166 8.210 0.163 0.000 0.484 252 S N 3.014 118.767 115.700 0.089 0.000 2.617 252 S HA 0.105 4.625 4.470 0.083 0.000 0.283 252 S C 1.597 176.263 174.600 0.110 0.000 1.189 252 S CA -1.796 56.455 58.200 0.085 0.000 1.036 252 S CB 1.546 64.779 63.200 0.056 0.000 1.014 252 S HN -0.070 8.284 8.310 0.074 0.000 0.522 253 V N 5.017 124.999 119.914 0.114 0.000 2.380 253 V HA -0.425 3.787 4.120 0.153 0.000 0.251 253 V C 1.230 177.392 176.094 0.113 0.000 1.063 253 V CA 3.724 66.098 62.300 0.124 0.000 1.055 253 V CB 0.062 31.948 31.823 0.104 0.000 0.657 253 V HN 0.603 8.852 8.190 0.098 0.000 0.455 254 S N -1.741 114.014 115.700 0.091 0.000 2.400 254 S HA -0.411 4.111 4.470 0.087 0.000 0.232 254 S C 2.104 176.767 174.600 0.106 0.000 1.025 254 S CA 3.404 61.656 58.200 0.087 0.000 0.993 254 S CB -0.493 62.747 63.200 0.067 0.000 0.808 254 S HN -0.305 8.040 8.310 0.078 0.012 0.478 255 Q N 1.442 121.307 119.800 0.109 0.000 2.084 255 Q HA -0.170 4.388 4.340 0.102 -0.157 0.202 255 Q C 2.776 178.880 176.000 0.173 0.000 0.978 255 Q CA 2.736 58.610 55.803 0.118 0.000 0.844 255 Q CB -0.588 28.209 28.738 0.098 0.000 0.898 255 Q HN -0.238 7.965 8.270 0.100 0.128 0.426 256 V N 0.193 120.234 119.914 0.212 0.000 2.427 256 V HA -0.437 3.929 4.120 0.410 0.000 0.248 256 V C 1.977 178.251 176.094 0.299 0.000 1.051 256 V CA 3.532 66.023 62.300 0.317 0.000 1.048 256 V CB -0.355 31.657 31.823 0.314 0.000 0.666 256 V HN -0.612 7.688 8.190 0.183 0.000 0.456 257 L N -1.045 120.303 121.223 0.208 0.000 2.042 257 L HA -0.452 4.010 4.340 0.204 0.000 0.210 257 L C 2.382 179.381 176.870 0.215 0.000 1.076 257 L CA 3.451 58.409 54.840 0.195 0.000 0.749 257 L CB -1.122 41.015 42.059 0.131 0.000 0.893 257 L HN -0.602 7.629 8.230 0.172 0.102 0.432 258 E N -0.481 119.821 120.200 0.169 0.000 2.046 258 E HA -0.310 4.107 4.350 0.111 0.000 0.190 258 E C 2.684 179.366 176.600 0.136 0.000 0.982 258 E CA 3.117 59.595 56.400 0.130 0.000 0.800 258 E CB -0.082 29.678 29.700 0.100 0.000 0.756 258 E HN -0.458 7.987 8.360 0.158 0.010 0.449 259 I N -0.218 120.463 120.570 0.186 0.000 2.361 259 I HA -0.391 3.851 4.170 0.119 0.000 0.251 259 I C 2.099 178.304 176.117 0.147 0.000 1.133 259 I CA 4.022 65.434 61.300 0.187 0.000 1.413 259 I CB -0.100 38.084 38.000 0.308 0.000 1.073 259 I HN 0.070 8.406 8.210 0.209 0.000 0.424 260 H N 0.935 120.073 119.070 0.114 0.000 2.293 260 H HA -0.284 4.164 4.556 -0.180 0.000 0.300 260 H C 2.026 177.359 175.328 0.008 0.000 1.082 260 H CA 4.520 60.577 56.048 0.016 0.000 1.308 260 H CB -0.044 29.787 29.762 0.115 0.000 1.375 260 H HN 0.089 8.371 8.280 0.361 0.214 0.495 261 V N -0.444 119.487 119.914 0.028 0.000 2.282 261 V HA -0.660 3.411 4.120 -0.081 0.000 0.249 261 V C 2.005 178.053 176.094 -0.077 0.000 1.057 261 V CA 4.660 66.938 62.300 -0.037 0.000 1.032 261 V CB -0.316 31.534 31.823 0.046 0.000 0.645 261 V HN 0.090 8.393 8.190 0.188 0.000 0.447 262 E N -0.428 119.745 120.200 -0.044 0.000 2.077 262 E HA -0.354 3.967 4.350 -0.050 0.000 0.193 262 E C 2.483 179.011 176.600 -0.120 0.000 0.989 262 E CA 3.118 59.483 56.400 -0.058 0.000 0.800 262 E CB 0.075 29.761 29.700 -0.024 0.000 0.746 262 E HN -0.064 8.294 8.360 0.001 0.002 0.452 263 L N 0.832 121.957 121.223 -0.163 0.000 2.027 263 L HA -0.251 3.912 4.340 -0.296 0.000 0.206 263 L C 1.965 178.737 176.870 -0.164 0.000 1.074 263 L CA 3.231 57.925 54.840 -0.244 0.000 0.745 263 L CB 0.102 41.979 42.059 -0.304 0.000 0.898 263 L HN 0.263 8.221 8.230 -0.136 0.191 0.433 264 M N -2.176 117.318 119.600 -0.176 0.000 2.213 264 M HA -0.391 4.239 4.480 0.250 0.000 0.263 264 M C 2.587 178.885 176.300 -0.003 0.000 1.062 264 M CA 2.063 57.337 55.300 -0.045 0.000 1.105 264 M CB -1.912 30.507 32.600 -0.302 0.000 1.385 264 M HN 0.974 8.929 8.290 -0.340 0.132 0.417 265 D N 0.162 120.519 120.400 -0.071 0.000 2.117 265 D HA -0.222 4.400 4.640 -0.030 0.000 0.197 265 D C 2.133 178.395 176.300 -0.063 0.000 0.987 265 D CA 3.625 57.594 54.000 -0.052 0.000 0.829 265 D CB -0.174 40.592 40.800 -0.056 0.000 0.961 265 D HN 0.225 8.316 8.370 -0.111 0.212 0.460 266 T N 2.668 117.139 114.554 -0.139 0.000 2.746 266 T HA -0.363 3.895 4.350 -0.152 0.000 0.267 266 T C 2.253 176.834 174.700 -0.199 0.000 1.039 266 T CA 4.955 66.924 62.100 -0.219 0.000 1.142 266 T CB 0.015 68.658 68.868 -0.375 0.000 0.866 266 T HN -0.241 7.716 8.240 -0.160 0.187 0.444 267 F N 1.374 121.306 119.950 -0.029 0.000 2.186 267 F HA -0.077 4.459 4.527 0.014 0.000 0.299 267 F C 2.027 177.809 175.800 -0.031 0.000 1.090 267 F CA 2.419 60.420 58.000 0.001 0.000 1.307 267 F CB -0.755 38.289 39.000 0.073 0.000 1.019 267 F HN 0.352 8.502 8.300 -0.122 0.076 0.489 268 S N -0.486 115.289 115.700 0.125 0.000 2.359 268 S HA -0.377 4.113 4.470 0.033 0.000 0.224 268 S C 2.185 176.801 174.600 0.026 0.000 1.035 268 S CA 3.761 61.988 58.200 0.045 0.000 1.018 268 S CB -0.505 62.702 63.200 0.012 0.000 0.876 268 S HN 0.193 8.364 8.310 0.107 0.203 0.448 269 K N 0.239 120.645 120.400 0.010 0.000 2.148 269 K HA -0.381 3.938 4.320 -0.003 0.000 0.204 269 K C 2.300 178.907 176.600 0.012 0.000 1.050 269 K CA 3.078 59.364 56.287 -0.002 0.000 0.942 269 K CB -0.383 32.103 32.500 -0.023 0.000 0.724 269 K HN -0.521 7.728 8.250 -0.001 0.000 0.446 270 Q N 0.657 120.480 119.800 0.038 0.000 1.993 270 Q HA -0.337 4.026 4.340 0.039 0.000 0.202 270 Q C 2.286 178.323 176.000 0.061 0.000 0.984 270 Q CA 3.285 59.129 55.803 0.068 0.000 0.837 270 Q CB -0.040 28.796 28.738 0.164 0.000 0.902 270 Q HN -0.504 7.666 8.270 0.044 0.126 0.423 271 L N -1.538 119.722 121.223 0.062 0.000 2.043 271 L HA -0.354 3.998 4.340 0.019 0.000 0.212 271 L C 2.302 179.175 176.870 0.006 0.000 1.075 271 L CA 2.787 57.639 54.840 0.020 0.000 0.752 271 L CB -1.471 40.580 42.059 -0.014 0.000 0.891 271 L HN 0.375 8.659 8.230 0.090 0.000 0.432 272 K N -2.212 118.191 120.400 0.005 0.000 2.113 272 K HA -0.338 3.978 4.320 -0.006 0.000 0.208 272 K C 2.389 178.990 176.600 0.001 0.000 1.047 272 K CA 3.113 59.399 56.287 -0.001 0.000 0.928 272 K CB -0.398 32.101 32.500 -0.002 0.000 0.716 272 K HN -0.628 7.623 8.250 0.011 0.006 0.446 273 L N -2.997 118.230 121.223 0.007 0.000 2.072 273 L HA -0.240 4.102 4.340 0.003 0.000 0.205 273 L C 2.129 179.004 176.870 0.008 0.000 1.079 273 L CA 2.072 56.916 54.840 0.007 0.000 0.752 273 L CB 0.061 42.127 42.059 0.011 0.000 0.906 273 L HN -0.517 7.608 8.230 0.012 0.112 0.436 274 E N -3.225 116.982 120.200 0.012 0.000 2.150 274 E HA -0.136 4.221 4.350 0.011 0.000 0.193 274 E C 1.723 178.322 176.600 -0.001 0.000 0.985 274 E CA 0.084 56.490 56.400 0.009 0.000 0.814 274 E CB 0.308 30.017 29.700 0.014 0.000 0.752 274 E HN 0.053 8.338 8.360 0.018 0.086 0.466 275 G N -0.797 108.000 108.800 -0.005 0.000 2.198 275 G HA2 -0.391 3.562 3.960 -0.012 0.000 0.260 275 G HA3 -0.391 3.564 3.960 -0.008 0.000 0.260 275 G C -0.463 174.427 174.900 -0.017 0.000 1.025 275 G CA 0.993 46.087 45.100 -0.010 0.000 0.769 275 G HN 0.535 8.695 8.290 -0.003 0.128 0.507 276 R N -0.701 119.785 120.500 -0.022 0.000 1.852 276 R HA 0.233 4.555 4.340 -0.029 0.000 0.161 276 R C -0.246 176.028 176.300 -0.044 0.000 1.756 276 R CA 0.436 56.516 56.100 -0.033 0.000 1.480 276 R CB 0.900 31.176 30.300 -0.039 0.000 0.995 276 R HN -0.129 8.103 8.270 -0.019 0.026 0.490 277 S N -2.643 113.020 115.700 -0.062 0.000 2.570 277 S HA 0.108 4.542 4.470 -0.059 0.000 0.286 277 S C -0.739 173.798 174.600 -0.106 0.000 1.143 277 S CA -0.341 57.815 58.200 -0.073 0.000 0.921 277 S CB 1.103 64.259 63.200 -0.073 0.000 1.108 277 S HN -0.468 7.801 8.310 -0.068 0.000 0.456 278 E N 6.314 126.455 120.200 -0.099 0.000 2.409 278 E HA -0.346 3.911 4.350 -0.154 0.000 0.198 278 E C 0.484 176.980 176.600 -0.174 0.000 1.024 278 E CA 1.713 58.034 56.400 -0.132 0.000 0.861 278 E CB -0.099 29.547 29.700 -0.090 0.000 0.788 278 E HN 0.636 8.951 8.360 -0.075 0.000 0.521 279 D N 0.607 120.921 120.400 -0.143 0.000 2.172 279 D HA -0.347 4.226 4.640 -0.110 0.000 0.196 279 D C 1.978 178.148 176.300 -0.218 0.000 0.999 279 D CA 3.329 57.244 54.000 -0.141 0.000 0.856 279 D CB -0.530 40.204 40.800 -0.110 0.000 0.934 279 D HN -0.514 7.714 8.370 -0.115 0.073 0.453 280 I N -1.035 119.354 120.570 -0.302 0.000 2.133 280 I HA -0.326 3.851 4.170 -0.388 -0.240 0.238 280 I C 1.323 176.906 176.117 -0.889 0.000 1.074 280 I CA 2.831 63.846 61.300 -0.476 0.000 1.342 280 I CB 0.200 37.937 38.000 -0.438 0.000 1.053 280 I HN -0.859 7.187 8.210 -0.255 0.012 0.404 281 L N -1.152 119.535 121.223 -0.894 0.000 2.079 281 L HA -0.283 2.830 4.340 -2.044 0.000 0.210 281 L C 2.381 178.963 176.870 -0.480 0.000 1.081 281 L CA 2.819 57.065 54.840 -0.991 0.000 0.752 281 L CB -0.576 41.234 42.059 -0.415 0.000 0.896 281 L HN -0.273 7.604 8.230 -0.588 0.000 0.433 282 L N -1.582 119.471 121.223 -0.283 0.000 2.141 282 L HA -0.229 4.077 4.340 -0.056 0.000 0.209 282 L C 0.709 177.558 176.870 -0.035 0.000 1.094 282 L CA 3.048 57.823 54.840 -0.108 0.000 0.763 282 L CB -0.567 41.441 42.059 -0.085 0.000 0.908 282 L HN 0.870 8.702 8.230 -0.303 0.216 0.437 283 D N -2.506 117.853 120.400 -0.068 0.000 2.355 283 D HA -0.164 4.538 4.640 0.103 0.000 0.218 283 D C 1.851 178.335 176.300 0.306 0.000 1.004 283 D CA 1.526 55.585 54.000 0.098 0.000 0.880 283 D CB -1.056 39.792 40.800 0.079 0.000 0.911 283 D HN -0.208 7.891 8.370 -0.208 0.146 0.528 284 Y N 0.250 120.612 120.300 0.103 0.000 2.497 284 Y HA -0.100 4.548 4.550 0.163 0.000 0.292 284 Y C 1.459 177.444 175.900 0.142 0.000 1.137 284 Y CA -0.273 57.905 58.100 0.129 0.000 1.285 284 Y CB -1.322 37.182 38.460 0.074 0.000 0.991 284 Y HN -0.623 7.490 8.280 0.051 0.198 0.556 285 R N -1.316 119.356 120.500 0.287 0.000 2.103 285 R HA -0.340 4.122 4.340 0.203 0.000 0.242 285 R C 1.700 178.043 176.300 0.071 0.000 1.142 285 R CA 3.102 59.306 56.100 0.173 0.000 0.960 285 R CB -1.126 29.253 30.300 0.132 0.000 0.858 285 R HN -0.706 7.665 8.270 0.250 0.049 0.439 286 L N -1.780 119.513 121.223 0.117 0.000 2.042 286 L HA -0.223 4.152 4.340 0.060 0.000 0.210 286 L C 2.275 179.133 176.870 -0.020 0.000 1.076 286 L CA 2.936 57.826 54.840 0.084 0.000 0.749 286 L CB -0.836 41.325 42.059 0.170 0.000 0.893 286 L HN -0.550 7.780 8.230 0.177 0.006 0.432 287 T N 1.830 116.330 114.554 -0.090 0.000 2.684 287 T HA -0.439 3.503 4.350 -0.846 -0.100 0.267 287 T C 2.061 176.564 174.700 -0.328 0.000 1.036 287 T CA 4.586 66.415 62.100 -0.452 0.000 1.148 287 T CB -0.298 68.287 68.868 -0.472 0.000 0.863 287 T HN -0.702 7.461 8.240 0.062 0.114 0.436 288 L N 2.450 123.517 121.223 -0.261 0.000 2.012 288 L HA -0.260 3.945 4.340 -0.225 0.000 0.210 288 L C 2.105 178.839 176.870 -0.226 0.000 1.073 288 L CA 3.091 57.707 54.840 -0.374 0.000 0.748 288 L CB -0.126 41.375 42.059 -0.930 0.000 0.891 288 L HN -0.381 7.729 8.230 -0.199 0.000 0.431 289 I N -1.521 118.958 120.570 -0.152 0.000 2.208 289 I HA -0.638 3.496 4.170 -0.060 0.000 0.245 289 I C 2.188 178.279 176.117 -0.043 0.000 1.097 289 I CA 4.193 65.452 61.300 -0.069 0.000 1.363 289 I CB -0.663 37.323 38.000 -0.023 0.000 1.051 289 I HN -0.251 7.872 8.210 -0.145 0.000 0.413 290 D N 0.078 120.443 120.400 -0.059 0.000 2.144 290 D HA -0.211 4.517 4.640 0.147 0.000 0.200 290 D C 2.860 179.165 176.300 0.008 0.000 0.978 290 D CA 3.452 57.475 54.000 0.037 0.000 0.833 290 D CB -0.530 40.280 40.800 0.018 0.000 0.961 290 D HN 0.262 8.376 8.370 -0.102 0.194 0.470 291 V N 0.393 120.144 119.914 -0.271 0.000 2.244 291 V HA -0.429 3.368 4.120 -0.538 0.000 0.244 291 V C 1.904 177.889 176.094 -0.182 0.000 1.042 291 V CA 4.681 66.726 62.300 -0.425 0.000 1.006 291 V CB -0.115 31.242 31.823 -0.776 0.000 0.641 291 V HN 0.302 8.113 8.190 -0.313 0.192 0.446 292 I N -5.118 115.384 120.570 -0.114 0.000 2.454 292 I HA -0.393 3.793 4.170 0.027 0.000 0.254 292 I C 1.407 177.533 176.117 0.015 0.000 1.156 292 I CA 3.419 64.715 61.300 -0.008 0.000 1.433 292 I CB -1.036 36.973 38.000 0.015 0.000 1.082 292 I HN -0.245 7.876 8.210 -0.148 0.000 0.432 293 A N 0.624 123.460 122.820 0.027 0.000 1.930 293 A HA -0.318 4.003 4.320 0.002 0.000 0.217 293 A C 1.897 179.476 177.584 -0.008 0.000 1.175 293 A CA 3.001 55.051 52.037 0.021 0.000 0.627 293 A CB -1.104 17.917 19.000 0.036 0.000 0.815 293 A HN -0.058 7.988 8.150 0.018 0.114 0.443 294 H N -0.299 118.714 119.070 -0.095 0.000 2.270 294 H HA -0.281 4.227 4.556 -0.080 0.000 0.299 294 H C 2.441 177.689 175.328 -0.132 0.000 1.077 294 H CA 4.303 60.293 56.048 -0.097 0.000 1.294 294 H CB -0.071 29.632 29.762 -0.098 0.000 1.371 294 H HN -0.373 7.961 8.280 0.275 0.112 0.491 295 L N -2.669 118.547 121.223 -0.011 0.000 2.083 295 L HA -0.299 3.932 4.340 -0.183 0.000 0.209 295 L C 1.677 178.256 176.870 -0.485 0.000 1.083 295 L CA 3.214 57.929 54.840 -0.208 0.000 0.752 295 L CB -0.517 41.467 42.059 -0.125 0.000 0.899 295 L HN -0.469 7.789 8.230 0.047 0.000 0.433 296 C N -0.014 119.128 119.300 -0.262 0.000 2.413 296 C HA -0.434 3.961 4.460 -0.108 0.000 0.276 296 C C 2.049 176.947 174.990 -0.154 0.000 1.248 296 C CA 4.000 62.927 59.018 -0.152 0.000 1.742 296 C CB -2.011 25.732 27.740 0.005 0.000 2.017 296 C HN -0.151 7.998 8.230 -0.120 0.009 0.481 297 E N -0.834 119.274 120.200 -0.154 0.000 2.153 297 E HA -0.343 3.951 4.350 -0.092 0.000 0.194 297 E C 2.194 178.707 176.600 -0.144 0.000 0.988 297 E CA 2.993 59.314 56.400 -0.132 0.000 0.811 297 E CB -0.615 28.988 29.700 -0.162 0.000 0.746 297 E HN -0.153 8.010 8.360 -0.149 0.108 0.466 298 M N -1.376 118.083 119.600 -0.234 0.000 2.175 298 M HA -0.227 4.177 4.480 -0.126 0.000 0.264 298 M C 1.542 177.712 176.300 -0.217 0.000 1.063 298 M CA 3.539 58.702 55.300 -0.228 0.000 1.119 298 M CB -0.615 31.829 32.600 -0.259 0.000 1.377 298 M HN -0.279 7.681 8.290 -0.287 0.158 0.415 299 Y N -2.077 118.115 120.300 -0.180 0.000 2.242 299 Y HA -0.336 3.993 4.550 -0.368 0.000 0.291 299 Y C 3.146 178.956 175.900 -0.150 0.000 1.137 299 Y CA 1.548 59.500 58.100 -0.247 0.000 1.181 299 Y CB -0.980 37.337 38.460 -0.238 0.000 0.989 299 Y HN -0.831 7.025 8.280 -0.532 0.105 0.527 300 R N 0.100 120.625 120.500 0.041 0.000 2.081 300 R HA -0.344 4.006 4.340 0.017 0.000 0.235 300 R C 2.410 178.706 176.300 -0.006 0.000 1.131 300 R CA 3.280 59.386 56.100 0.009 0.000 0.960 300 R CB -0.204 30.091 30.300 -0.009 0.000 0.856 300 R HN -0.353 7.927 8.270 0.017 0.000 0.436 301 R N -4.535 115.954 120.500 -0.019 0.000 2.189 301 R HA -0.153 4.180 4.340 -0.011 0.000 0.223 301 R C 0.339 176.640 176.300 0.003 0.000 1.092 301 R CA 2.006 58.099 56.100 -0.013 0.000 0.989 301 R CB -0.027 30.261 30.300 -0.020 0.000 0.876 301 R HN -0.601 7.556 8.270 -0.036 0.092 0.457 302 S N -2.826 112.877 115.700 0.004 0.000 2.671 302 S HA -0.012 4.480 4.470 0.036 0.000 0.220 302 S C -0.601 174.007 174.600 0.014 0.000 0.951 302 S CA 0.583 58.796 58.200 0.021 0.000 0.932 302 S CB 0.244 63.455 63.200 0.017 0.000 0.777 302 S HN -0.577 7.564 8.310 -0.004 0.166 0.508 303 I N 3.846 124.419 120.570 0.006 0.000 2.291 303 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 303 I C -1.123 174.997 176.117 0.004 0.000 1.064 303 I CA -2.562 58.739 61.300 0.001 0.000 1.269 303 I CB 0.152 38.150 38.000 -0.004 0.000 1.418 303 I HN -0.722 7.390 8.210 0.004 0.101 0.485 304 P HA 0.174 4.599 4.420 0.009 0.000 0.212 304 P C -1.198 176.104 177.300 0.003 0.000 1.816 304 P CA -1.133 61.971 63.100 0.008 0.000 0.944 304 P CB -1.597 30.110 31.700 0.012 0.000 1.896 305 R N -0.588 119.912 120.500 0.001 0.000 2.204 305 R HA -0.300 4.039 4.340 -0.003 0.000 0.319 305 R C -0.282 176.017 176.300 -0.002 0.000 1.127 305 R CA 0.638 56.737 56.100 -0.001 0.000 1.046 305 R CB -1.428 28.871 30.300 -0.001 0.000 2.920 305 R HN -0.256 7.938 8.270 0.000 0.076 0.506 306 E N 3.680 123.878 120.200 -0.004 0.000 2.340 306 E HA -0.091 4.257 4.350 -0.004 0.000 0.198 306 E C 0.439 177.035 176.600 -0.006 0.000 0.961 306 E CA -0.100 56.297 56.400 -0.005 0.000 0.905 306 E CB 0.568 30.263 29.700 -0.008 0.000 0.884 306 E HN 0.091 8.448 8.360 -0.005 0.000 0.491 307 V N 0.000 119.910 119.914 -0.006 0.000 2.409 307 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 307 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 307 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 307 V HN 0.000 8.186 8.190 -0.006 0.000 0.556