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 1whx_1_A DATA FIRST_RESID 212 DATA SEQUENCE GSSGSSGRSK TVILAKNLPA GTLAAEIQET FSRFGSLGRV LLPEGGITAI DATA SEQUENCE VEFLEPLEAR KAFRHLAYSK FHHVPLYLEW APIGVFGAAP QKKDSQHEQP DATA SEQUENCE AEKAESGPSS G 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 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 212 G C 0.000 174.901 174.900 0.001 0.000 0.946 212 G CA 0.000 45.104 45.100 0.006 0.000 0.502 213 S N -0.207 115.494 115.700 0.001 0.000 2.566 213 S HA 0.167 4.633 4.470 -0.008 0.000 0.234 213 S C 1.709 176.302 174.600 -0.011 0.000 1.075 213 S CA -0.270 57.926 58.200 -0.006 0.000 0.926 213 S CB 0.786 63.983 63.200 -0.006 0.000 0.811 213 S HN -0.369 7.945 8.310 0.005 0.000 0.518 214 S N 3.601 119.298 115.700 -0.005 0.000 2.382 214 S HA -0.160 4.296 4.470 -0.024 0.000 0.228 214 S C 1.789 176.376 174.600 -0.022 0.000 1.027 214 S CA 2.424 60.616 58.200 -0.013 0.000 0.991 214 S CB -0.270 62.933 63.200 0.005 0.000 0.823 214 S HN 0.172 8.484 8.310 0.004 0.000 0.469 215 G N 0.582 109.376 108.800 -0.011 0.000 2.547 215 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.221 215 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.221 215 G C 1.480 176.365 174.900 -0.025 0.000 1.140 215 G CA 2.131 47.222 45.100 -0.014 0.000 0.760 215 G HN 0.196 8.473 8.290 -0.002 0.011 0.583 216 S N 0.437 116.121 115.700 -0.025 0.000 2.381 216 S HA -0.281 4.174 4.470 -0.025 0.000 0.230 216 S C 1.796 176.370 174.600 -0.043 0.000 1.052 216 S CA 2.680 60.861 58.200 -0.031 0.000 1.068 216 S CB -0.111 63.071 63.200 -0.030 0.000 0.918 216 S HN -0.557 7.727 8.310 -0.021 0.013 0.448 217 S N -1.160 114.506 115.700 -0.058 0.000 2.336 217 S HA -0.074 4.348 4.470 -0.080 0.000 0.216 217 S C 1.413 175.963 174.600 -0.084 0.000 1.032 217 S CA 0.737 58.887 58.200 -0.083 0.000 0.973 217 S CB 1.375 64.506 63.200 -0.116 0.000 0.888 217 S HN -0.153 8.030 8.310 -0.054 0.095 0.455 218 G N 0.699 109.453 108.800 -0.076 0.000 3.709 218 G HA2 -0.228 3.707 3.960 -0.041 0.000 0.196 218 G HA3 -0.228 3.689 3.960 -0.071 0.000 0.196 218 G C -2.049 172.817 174.900 -0.058 0.000 1.177 218 G CA -0.012 45.050 45.100 -0.062 0.000 0.906 218 G HN -0.479 7.769 8.290 -0.070 0.000 0.416 219 R N 0.351 120.789 120.500 -0.103 0.000 2.817 219 R HA 0.479 4.807 4.340 -0.020 0.000 0.268 219 R C -0.979 175.245 176.300 -0.128 0.000 1.027 219 R CA -1.898 54.155 56.100 -0.078 0.000 0.928 219 R CB 3.609 33.876 30.300 -0.055 0.000 1.228 219 R HN -0.392 7.786 8.270 -0.153 0.000 0.469 220 S N 1.411 117.099 115.700 -0.020 0.000 2.562 220 S HA -0.115 4.349 4.470 -0.011 0.000 0.281 220 S C -0.317 174.188 174.600 -0.159 0.000 1.333 220 S CA 1.590 59.798 58.200 0.014 0.000 1.052 220 S CB 0.460 63.767 63.200 0.177 0.000 0.884 220 S HN 0.608 8.951 8.310 0.055 0.000 0.506 221 K N 3.438 123.719 120.400 -0.197 0.000 2.380 221 K HA 0.070 3.556 4.320 -1.390 0.000 0.198 221 K C 0.995 177.686 176.600 0.153 0.000 1.070 221 K CA 1.930 57.944 56.287 -0.455 0.000 1.040 221 K CB 0.741 33.001 32.500 -0.400 0.000 0.903 221 K HN 0.462 8.667 8.250 -0.075 0.000 0.549 222 T N -4.767 109.950 114.554 0.271 0.000 3.034 222 T HA -0.025 4.561 4.350 0.392 0.000 0.248 222 T C -0.934 174.068 174.700 0.503 0.000 1.040 222 T CA 0.561 62.885 62.100 0.374 0.000 1.107 222 T CB 0.555 69.572 68.868 0.249 0.000 0.932 222 T HN -0.013 8.341 8.240 0.190 0.000 0.474 223 V N 2.623 122.812 119.914 0.458 0.000 2.370 223 V HA 0.302 4.766 4.120 0.343 -0.138 0.279 223 V C -1.934 174.414 176.094 0.423 0.000 1.029 223 V CA -0.529 62.004 62.300 0.389 0.000 0.870 223 V CB 0.865 32.878 31.823 0.317 0.000 0.984 223 V HN -0.643 7.789 8.190 0.403 0.000 0.451 224 I N 6.416 127.154 120.570 0.281 0.000 2.689 224 I HA 0.258 4.541 4.170 0.188 0.000 0.299 224 I C -1.748 174.375 176.117 0.010 0.000 1.059 224 I CA -1.325 60.056 61.300 0.135 0.000 1.055 224 I CB 3.663 41.674 38.000 0.018 0.000 1.243 224 I HN 0.654 9.007 8.210 0.238 0.000 0.425 225 L N 2.902 124.106 121.223 -0.032 0.000 2.332 225 L HA 0.787 5.210 4.340 -0.110 -0.150 0.269 225 L C -1.046 175.760 176.870 -0.108 0.000 1.016 225 L CA -1.567 53.225 54.840 -0.079 0.000 0.809 225 L CB 2.989 45.018 42.059 -0.050 0.000 1.280 225 L HN 0.544 8.656 8.230 -0.015 0.109 0.447 226 A N -0.524 122.225 122.820 -0.118 0.000 2.335 226 A HA 0.602 5.004 4.320 -0.091 -0.137 0.304 226 A C -1.668 175.866 177.584 -0.083 0.000 1.118 226 A CA -1.429 50.548 52.037 -0.100 0.000 0.757 226 A CB 2.144 21.076 19.000 -0.114 0.000 1.188 226 A HN 0.739 8.809 8.150 -0.134 0.000 0.460 227 K N 3.014 123.392 120.400 -0.036 0.000 2.238 227 K HA 0.346 4.629 4.320 -0.062 0.000 0.239 227 K C -1.192 175.383 176.600 -0.042 0.000 0.987 227 K CA -2.169 54.096 56.287 -0.035 0.000 0.857 227 K CB 2.431 34.927 32.500 -0.007 0.000 1.154 227 K HN 0.720 8.844 8.250 -0.008 0.122 0.439 228 N N -2.035 116.615 118.700 -0.084 0.000 2.806 228 N HA -0.354 4.327 4.740 -0.099 0.000 0.248 228 N C -2.184 173.304 175.510 -0.037 0.000 1.081 228 N CA 0.742 53.738 53.050 -0.090 0.000 0.680 228 N CB -1.115 37.276 38.487 -0.161 0.000 0.941 228 N HN 0.439 8.768 8.380 -0.085 0.000 0.554 229 L N -1.663 119.525 121.223 -0.058 0.000 2.329 229 L HA 0.342 4.654 4.340 -0.048 0.000 0.279 229 L C -2.162 174.697 176.870 -0.017 0.000 1.014 229 L CA -3.156 51.639 54.840 -0.075 0.000 0.814 229 L CB 2.089 44.039 42.059 -0.181 0.000 1.257 229 L HN -0.250 7.938 8.230 -0.069 0.000 0.424 230 P HA 0.106 4.582 4.420 0.092 0.000 0.271 230 P C 0.257 177.599 177.300 0.070 0.000 1.216 230 P CA -0.788 62.382 63.100 0.118 0.000 0.776 230 P CB 1.104 32.973 31.700 0.282 0.000 0.881 231 A N 3.080 125.933 122.820 0.055 0.000 2.139 231 A HA -0.280 4.044 4.320 0.007 0.000 0.221 231 A C 0.812 178.430 177.584 0.057 0.000 1.159 231 A CA 2.264 54.321 52.037 0.034 0.000 0.662 231 A CB -0.238 18.778 19.000 0.026 0.000 0.796 231 A HN 0.230 8.414 8.150 0.056 0.000 0.463 232 G N -2.776 106.096 108.800 0.119 0.000 2.430 232 G HA2 -0.113 3.919 3.960 0.120 0.000 0.216 232 G HA3 -0.113 3.993 3.960 0.243 0.000 0.216 232 G C 0.145 175.133 174.900 0.146 0.000 1.146 232 G CA -0.207 44.990 45.100 0.162 0.000 0.793 232 G HN 0.050 8.359 8.290 0.149 0.071 0.537 233 T N 3.689 118.295 114.554 0.088 0.000 2.856 233 T HA -0.249 4.100 4.350 -0.003 0.000 0.329 233 T C -1.365 173.302 174.700 -0.056 0.000 1.094 233 T CA 2.281 64.341 62.100 -0.067 0.000 1.112 233 T CB 0.693 69.357 68.868 -0.341 0.000 1.009 233 T HN -0.261 7.920 8.240 0.098 0.117 0.550 234 L N -0.701 120.476 121.223 -0.077 0.000 2.424 234 L HA 0.269 4.575 4.340 -0.056 0.000 0.258 234 L C 0.686 177.501 176.870 -0.092 0.000 0.995 234 L CA -1.811 52.996 54.840 -0.054 0.000 0.821 234 L CB 3.032 45.092 42.059 0.002 0.000 1.383 234 L HN -0.212 7.953 8.230 -0.109 0.000 0.410 235 A N 2.811 125.579 122.820 -0.086 0.000 1.869 235 A HA -0.428 3.806 4.320 -0.143 0.000 0.218 235 A C 1.724 179.254 177.584 -0.090 0.000 1.203 235 A CA 3.867 55.841 52.037 -0.104 0.000 0.638 235 A CB -0.794 18.158 19.000 -0.080 0.000 0.831 235 A HN 0.773 8.882 8.150 -0.069 0.000 0.450 236 A N -1.801 120.991 122.820 -0.047 0.000 1.873 236 A HA -0.265 4.039 4.320 -0.028 0.000 0.218 236 A C 1.729 179.311 177.584 -0.004 0.000 1.193 236 A CA 3.174 55.199 52.037 -0.020 0.000 0.629 236 A CB -1.279 17.723 19.000 0.003 0.000 0.826 236 A HN 0.356 8.484 8.150 -0.037 0.000 0.447 237 E N -1.381 118.827 120.200 0.013 0.000 2.086 237 E HA -0.370 4.043 4.350 0.105 0.000 0.205 237 E C 2.545 179.170 176.600 0.043 0.000 1.027 237 E CA 2.867 59.305 56.400 0.063 0.000 0.830 237 E CB -0.934 28.821 29.700 0.092 0.000 0.751 237 E HN -0.003 8.362 8.360 0.008 0.000 0.456 238 I N -0.558 119.963 120.570 -0.082 0.000 2.142 238 I HA -0.465 3.671 4.170 -0.058 0.000 0.240 238 I C 1.954 178.009 176.117 -0.102 0.000 1.078 238 I CA 2.764 63.974 61.300 -0.149 0.000 1.343 238 I CB -1.100 36.692 38.000 -0.345 0.000 1.046 238 I HN -0.209 7.927 8.210 -0.124 0.000 0.405 239 Q N 0.363 120.085 119.800 -0.130 0.000 2.047 239 Q HA -0.569 3.658 4.340 -0.188 0.000 0.211 239 Q C 2.216 178.246 176.000 0.050 0.000 1.005 239 Q CA 3.745 59.493 55.803 -0.092 0.000 0.866 239 Q CB -0.165 28.530 28.738 -0.071 0.000 0.938 239 Q HN 0.124 8.311 8.270 -0.138 0.000 0.414 240 E N -1.101 119.147 120.200 0.080 0.000 2.012 240 E HA -0.283 4.136 4.350 0.115 0.000 0.197 240 E C 3.227 179.958 176.600 0.218 0.000 1.007 240 E CA 2.794 59.271 56.400 0.128 0.000 0.816 240 E CB -0.361 29.402 29.700 0.104 0.000 0.762 240 E HN -0.174 8.215 8.360 0.049 0.000 0.451 241 T N 1.889 116.598 114.554 0.258 0.000 2.701 241 T HA -0.369 4.142 4.350 0.268 0.000 0.265 241 T C 1.567 176.530 174.700 0.438 0.000 1.032 241 T CA 4.554 66.860 62.100 0.343 0.000 1.158 241 T CB -0.150 68.965 68.868 0.412 0.000 0.854 241 T HN 0.142 8.509 8.240 0.212 0.000 0.463 242 F N -1.681 118.372 119.950 0.172 0.000 2.219 242 F HA -0.011 4.727 4.527 0.352 0.000 0.294 242 F C 2.111 178.111 175.800 0.334 0.000 1.086 242 F CA 1.708 59.860 58.000 0.254 0.000 1.330 242 F CB 0.096 39.141 39.000 0.076 0.000 1.047 242 F HN -0.227 8.451 8.300 0.648 0.010 0.495 243 S N 1.469 117.397 115.700 0.380 0.000 2.462 243 S HA -0.319 4.575 4.470 0.292 -0.249 0.243 243 S C 1.549 176.305 174.600 0.259 0.000 1.003 243 S CA 3.012 61.375 58.200 0.273 0.000 0.970 243 S CB -0.412 62.883 63.200 0.159 0.000 0.762 243 S HN 0.258 8.583 8.310 0.326 0.180 0.510 244 R N -0.528 120.130 120.500 0.263 0.000 2.105 244 R HA -0.306 4.075 4.340 0.067 0.000 0.239 244 R C 2.160 178.489 176.300 0.048 0.000 1.135 244 R CA 2.442 58.609 56.100 0.113 0.000 0.967 244 R CB -0.267 30.057 30.300 0.040 0.000 0.861 244 R HN -0.552 7.844 8.270 0.318 0.064 0.442 245 F N -2.487 117.537 119.950 0.123 0.000 2.187 245 F HA -0.133 4.439 4.527 0.075 0.000 0.295 245 F C 0.571 176.453 175.800 0.136 0.000 1.091 245 F CA 2.015 60.082 58.000 0.113 0.000 1.308 245 F CB 1.114 40.180 39.000 0.109 0.000 1.030 245 F HN -0.198 8.392 8.300 0.677 0.117 0.487 246 G N -4.866 104.181 108.800 0.411 0.000 2.576 246 G HA2 0.081 4.173 3.960 0.220 0.000 0.290 246 G HA3 0.081 4.225 3.960 0.307 0.000 0.290 246 G C -2.510 172.585 174.900 0.325 0.000 1.442 246 G CA -0.356 44.932 45.100 0.312 0.000 0.792 246 G HN -0.912 7.686 8.290 0.514 0.000 0.491 247 S N -0.672 115.168 115.700 0.233 0.000 2.563 247 S HA -0.129 4.431 4.470 0.149 0.000 0.284 247 S C -0.626 174.097 174.600 0.205 0.000 1.331 247 S CA 1.694 60.003 58.200 0.181 0.000 1.047 247 S CB 0.598 63.875 63.200 0.129 0.000 0.859 247 S HN 0.051 8.479 8.310 0.196 0.000 0.514 248 L N 0.841 122.120 121.223 0.093 0.000 2.303 248 L HA -0.001 4.323 4.340 -0.027 0.000 0.266 248 L C -0.218 176.645 176.870 -0.012 0.000 1.011 248 L CA -0.899 53.925 54.840 -0.026 0.000 0.818 248 L CB 2.196 44.163 42.059 -0.154 0.000 1.326 248 L HN -0.138 8.137 8.230 0.075 0.000 0.435 249 G N 0.297 109.075 108.800 -0.037 0.000 2.760 249 G HA2 0.200 4.163 3.960 0.005 0.000 0.214 249 G HA3 0.200 4.574 3.960 0.009 -0.408 0.214 249 G C -0.630 174.255 174.900 -0.025 0.000 1.212 249 G CA 0.417 45.512 45.100 -0.009 0.000 0.858 249 G HN 0.554 8.857 8.290 -0.092 -0.068 0.611 250 R N -1.075 119.409 120.500 -0.025 0.000 2.832 250 R HA 0.486 4.817 4.340 -0.015 0.000 0.271 250 R C -1.793 174.469 176.300 -0.063 0.000 0.996 250 R CA -1.566 54.529 56.100 -0.007 0.000 0.977 250 R CB 3.454 33.804 30.300 0.084 0.000 1.168 250 R HN -0.464 7.986 8.270 -0.024 -0.194 0.482 251 V N 1.935 121.810 119.914 -0.064 0.000 2.624 251 V HA 0.515 4.695 4.120 -0.164 -0.159 0.294 251 V C -1.244 174.793 176.094 -0.096 0.000 1.077 251 V CA -0.219 62.007 62.300 -0.123 0.000 0.905 251 V CB 1.993 33.724 31.823 -0.154 0.000 1.025 251 V HN 0.292 8.462 8.190 -0.032 0.000 0.440 252 L N 9.085 130.242 121.223 -0.110 0.000 2.372 252 L HA 0.451 4.745 4.340 -0.077 0.000 0.274 252 L C -2.009 174.788 176.870 -0.122 0.000 0.988 252 L CA -0.793 53.991 54.840 -0.094 0.000 0.833 252 L CB 2.169 44.185 42.059 -0.071 0.000 1.236 252 L HN 0.808 8.957 8.230 -0.135 0.000 0.410 253 L N 4.551 125.707 121.223 -0.113 0.000 2.442 253 L HA 0.569 4.831 4.340 -0.131 0.000 0.261 253 L C -2.076 174.739 176.870 -0.091 0.000 1.000 253 L CA -3.632 51.135 54.840 -0.122 0.000 0.882 253 L CB 1.421 43.390 42.059 -0.150 0.000 1.207 253 L HN 0.277 8.450 8.230 -0.096 0.000 0.443 254 P HA 0.292 4.680 4.420 -0.054 0.000 0.271 254 P C -0.819 176.446 177.300 -0.058 0.000 1.218 254 P CA -0.646 62.417 63.100 -0.062 0.000 0.780 254 P CB 1.111 32.776 31.700 -0.058 0.000 0.901 255 E N 1.443 121.616 120.200 -0.045 0.000 2.076 255 E HA -0.243 4.082 4.350 -0.043 0.000 0.190 255 E C 1.642 178.221 176.600 -0.035 0.000 0.979 255 E CA 1.654 58.031 56.400 -0.038 0.000 0.807 255 E CB -0.535 29.149 29.700 -0.027 0.000 0.761 255 E HN 0.157 8.494 8.360 -0.040 0.000 0.454 256 G N -0.137 108.643 108.800 -0.033 0.000 2.450 256 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.220 256 G HA3 -0.173 3.771 3.960 -0.028 0.000 0.220 256 G C -0.463 174.416 174.900 -0.034 0.000 1.130 256 G CA 0.438 45.520 45.100 -0.029 0.000 0.760 256 G HN -0.147 8.123 8.290 -0.032 0.000 0.557 257 G N -1.549 107.225 108.800 -0.043 0.000 2.660 257 G HA2 0.216 4.150 3.960 -0.043 0.000 0.305 257 G HA3 0.216 4.146 3.960 -0.051 0.000 0.305 257 G C -0.329 174.534 174.900 -0.062 0.000 1.329 257 G CA -1.622 43.448 45.100 -0.049 0.000 1.000 257 G HN -0.773 7.465 8.290 -0.046 0.025 0.514 258 I N 0.739 121.273 120.570 -0.060 0.000 2.182 258 I HA -0.403 3.722 4.170 -0.075 0.000 0.248 258 I C 0.518 176.576 176.117 -0.098 0.000 1.073 258 I CA 1.319 62.574 61.300 -0.074 0.000 1.335 258 I CB -1.244 36.718 38.000 -0.064 0.000 1.031 258 I HN 0.089 8.269 8.210 -0.050 0.000 0.420 259 T N -3.138 111.363 114.554 -0.088 0.000 2.923 259 T HA -0.263 4.273 4.350 -0.102 -0.246 0.309 259 T C -0.777 173.849 174.700 -0.125 0.000 1.059 259 T CA 0.539 62.579 62.100 -0.099 0.000 1.133 259 T CB 0.288 69.109 68.868 -0.079 0.000 1.053 259 T HN -0.548 7.639 8.240 -0.073 0.010 0.530 260 A N 3.669 126.397 122.820 -0.154 0.000 2.374 260 A HA 0.510 4.729 4.320 -0.169 0.000 0.305 260 A C -2.118 175.343 177.584 -0.205 0.000 1.053 260 A CA -1.459 50.463 52.037 -0.192 0.000 0.726 260 A CB 3.501 22.350 19.000 -0.252 0.000 1.229 260 A HN 0.236 8.297 8.150 -0.148 0.000 0.431 261 I N 3.215 123.668 120.570 -0.195 0.000 2.336 261 I HA 0.140 4.208 4.170 -0.170 0.000 0.292 261 I C -1.351 174.631 176.117 -0.225 0.000 0.991 261 I CA -0.399 60.789 61.300 -0.186 0.000 1.227 261 I CB 1.748 39.647 38.000 -0.169 0.000 1.366 261 I HN 0.875 8.877 8.210 -0.180 0.100 0.466 262 V N 7.266 127.034 119.914 -0.243 0.000 2.525 262 V HA 0.329 4.394 4.120 -0.295 -0.123 0.299 262 V C -2.111 173.871 176.094 -0.188 0.000 1.034 262 V CA -1.059 61.045 62.300 -0.326 0.000 0.863 262 V CB 3.540 34.967 31.823 -0.661 0.000 0.999 262 V HN 0.723 8.800 8.190 -0.188 0.000 0.423 263 E N 6.778 126.902 120.200 -0.127 0.000 2.216 263 E HA 0.319 4.760 4.350 0.151 0.000 0.279 263 E C -1.849 174.696 176.600 -0.092 0.000 0.997 263 E CA -2.133 54.286 56.400 0.032 0.000 0.817 263 E CB 2.971 32.773 29.700 0.169 0.000 1.096 263 E HN 0.349 8.518 8.360 -0.140 0.107 0.393 264 F N 4.012 124.051 119.950 0.148 0.000 2.421 264 F HA 0.105 4.709 4.527 0.128 0.000 0.337 264 F C -0.279 175.586 175.800 0.109 0.000 1.105 264 F CA -0.031 58.052 58.000 0.138 0.000 1.049 264 F CB 1.892 40.993 39.000 0.168 0.000 1.139 264 F HN 0.672 9.083 8.300 0.386 0.121 0.479 265 L N 0.561 121.959 121.223 0.291 0.000 2.291 265 L HA -0.202 4.216 4.340 0.130 0.000 0.214 265 L C 0.303 177.275 176.870 0.170 0.000 1.120 265 L CA 2.173 57.120 54.840 0.177 0.000 0.799 265 L CB 0.438 42.578 42.059 0.136 0.000 0.925 265 L HN 0.373 8.798 8.230 0.324 0.000 0.446 266 E N -2.729 117.600 120.200 0.216 0.000 2.248 266 E HA 0.401 4.815 4.350 0.106 0.000 0.267 266 E C -1.808 174.863 176.600 0.118 0.000 0.877 266 E CA -3.748 52.733 56.400 0.136 0.000 0.759 266 E CB 2.208 31.970 29.700 0.105 0.000 1.182 266 E HN -0.617 7.900 8.360 0.319 0.035 0.418 267 P HA 0.035 4.518 4.420 0.105 0.000 0.217 267 P C 0.744 178.052 177.300 0.013 0.000 1.151 267 P CA 1.824 64.959 63.100 0.057 0.000 0.828 267 P CB 0.617 32.329 31.700 0.019 0.000 0.788 268 L N -1.888 119.336 121.223 0.001 0.000 2.017 268 L HA -0.314 4.014 4.340 -0.021 0.000 0.208 268 L C 2.388 179.226 176.870 -0.052 0.000 1.073 268 L CA 3.690 58.520 54.840 -0.016 0.000 0.745 268 L CB -0.999 41.060 42.059 0.001 0.000 0.894 268 L HN -0.203 8.036 8.230 0.015 0.000 0.432 269 E N -1.664 118.498 120.200 -0.063 0.000 2.051 269 E HA -0.440 3.871 4.350 -0.065 0.000 0.192 269 E C 2.137 178.477 176.600 -0.433 0.000 0.991 269 E CA 3.306 59.623 56.400 -0.138 0.000 0.799 269 E CB -0.879 28.795 29.700 -0.042 0.000 0.748 269 E HN 0.311 8.661 8.360 -0.018 0.000 0.449 270 A N -0.196 122.281 122.820 -0.571 0.000 1.873 270 A HA -0.461 2.532 4.320 -2.211 0.000 0.218 270 A C 2.084 179.474 177.584 -0.324 0.000 1.193 270 A CA 3.495 55.025 52.037 -0.846 0.000 0.629 270 A CB -0.554 18.369 19.000 -0.128 0.000 0.826 270 A HN -0.290 7.678 8.150 -0.303 0.000 0.447 271 R N -2.370 118.102 120.500 -0.047 0.000 2.091 271 R HA -0.388 4.066 4.340 0.189 0.000 0.238 271 R C 2.075 178.297 176.300 -0.130 0.000 1.136 271 R CA 3.447 59.570 56.100 0.039 0.000 0.959 271 R CB -0.177 30.146 30.300 0.039 0.000 0.856 271 R HN -0.401 7.854 8.270 -0.026 0.000 0.437 272 K N -0.482 119.792 120.400 -0.211 0.000 2.044 272 K HA -0.373 3.705 4.320 -0.403 0.000 0.210 272 K C 2.204 178.459 176.600 -0.575 0.000 1.049 272 K CA 3.220 59.301 56.287 -0.342 0.000 0.927 272 K CB -0.115 32.324 32.500 -0.102 0.000 0.713 272 K HN -0.497 7.582 8.250 -0.170 0.070 0.443 273 A N -1.460 121.061 122.820 -0.498 0.000 1.898 273 A HA -0.253 3.447 4.320 -1.033 0.000 0.216 273 A C 1.578 178.843 177.584 -0.531 0.000 1.181 273 A CA 2.902 54.469 52.037 -0.783 0.000 0.620 273 A CB -0.678 17.770 19.000 -0.920 0.000 0.819 273 A HN -0.351 7.522 8.150 -0.462 0.000 0.442 274 F N 0.080 119.729 119.950 -0.501 0.000 2.027 274 F HA -0.517 3.744 4.527 -0.443 0.000 0.297 274 F C 1.599 177.187 175.800 -0.353 0.000 1.129 274 F CA 3.769 61.510 58.000 -0.433 0.000 1.195 274 F CB 0.147 38.888 39.000 -0.432 0.000 0.960 274 F HN -0.147 7.947 8.300 -0.223 0.073 0.485 275 R N -2.256 118.298 120.500 0.090 0.000 2.081 275 R HA -0.353 4.111 4.340 0.208 0.000 0.235 275 R C 1.953 178.277 176.300 0.040 0.000 1.131 275 R CA 2.914 59.060 56.100 0.076 0.000 0.960 275 R CB -0.754 29.549 30.300 0.005 0.000 0.856 275 R HN -0.417 7.873 8.270 0.033 0.000 0.436 276 H N -0.512 118.534 119.070 -0.041 0.000 2.274 276 H HA -0.215 4.381 4.556 0.067 0.000 0.296 276 H C 1.637 176.916 175.328 -0.080 0.000 1.061 276 H CA 2.478 58.512 56.048 -0.024 0.000 1.226 276 H CB -0.086 29.665 29.762 -0.019 0.000 1.370 276 H HN -0.590 7.463 8.280 -0.378 0.000 0.507 277 L N -3.755 117.389 121.223 -0.132 0.000 2.043 277 L HA -0.333 3.962 4.340 -0.075 0.000 0.212 277 L C 0.558 177.311 176.870 -0.195 0.000 1.075 277 L CA 1.559 56.278 54.840 -0.201 0.000 0.752 277 L CB -0.454 41.341 42.059 -0.440 0.000 0.891 277 L HN 0.003 7.953 8.230 -0.302 0.099 0.432 278 A N -4.393 118.230 122.820 -0.328 0.000 2.609 278 A HA -0.360 3.582 4.320 -0.631 0.000 0.232 278 A C -0.375 177.025 177.584 -0.307 0.000 1.041 278 A CA 1.298 53.012 52.037 -0.539 0.000 0.753 278 A CB 0.213 18.786 19.000 -0.712 0.000 0.966 278 A HN -0.487 7.343 8.150 -0.354 0.108 0.510 279 Y N -2.852 117.372 120.300 -0.128 0.000 4.272 279 Y HA -0.484 4.020 4.550 -0.077 0.000 0.232 279 Y C -1.331 174.560 175.900 -0.015 0.000 1.149 279 Y CA 0.833 58.895 58.100 -0.064 0.000 1.961 279 Y CB -2.801 35.636 38.460 -0.038 0.000 1.611 279 Y HN 0.696 8.588 8.280 -0.647 0.000 0.682 280 S N -1.494 114.244 115.700 0.062 0.000 2.599 280 S HA 0.314 4.842 4.470 0.096 0.000 0.294 280 S C -2.083 172.570 174.600 0.088 0.000 1.094 280 S CA -1.629 56.617 58.200 0.077 0.000 0.931 280 S CB 2.455 65.691 63.200 0.059 0.000 1.093 280 S HN -0.547 7.712 8.310 -0.033 0.031 0.488 281 K N 4.094 124.552 120.400 0.097 0.000 2.206 281 K HA 0.172 4.748 4.320 0.150 -0.166 0.264 281 K C -1.427 175.255 176.600 0.137 0.000 0.967 281 K CA -0.547 55.812 56.287 0.120 0.000 0.844 281 K CB 1.278 33.832 32.500 0.091 0.000 1.099 281 K HN 0.016 8.314 8.250 0.080 0.000 0.441 282 F N 6.870 126.844 119.950 0.041 0.000 2.009 282 F HA -0.216 4.336 4.527 0.041 0.000 0.293 282 F C -0.482 175.382 175.800 0.106 0.000 1.156 282 F CA 2.492 60.512 58.000 0.033 0.000 1.168 282 F CB 0.694 39.673 39.000 -0.035 0.000 0.981 282 F HN 0.099 8.584 8.300 0.309 0.000 0.475 283 H N -3.177 115.615 119.070 -0.464 0.000 2.329 283 H HA -0.119 3.910 4.556 -0.879 0.000 0.285 283 H C 0.471 175.440 175.328 -0.598 0.000 1.062 283 H CA 0.692 56.305 56.048 -0.724 0.000 1.511 283 H CB 1.400 30.826 29.762 -0.559 0.000 1.471 283 H HN -0.062 8.380 8.280 0.269 0.000 0.613 284 H N -5.261 113.895 119.070 0.144 0.000 3.255 284 H HA 0.067 4.648 4.556 0.042 0.000 0.256 284 H C -1.020 174.361 175.328 0.089 0.000 1.049 284 H CA 0.225 56.321 56.048 0.079 0.000 1.202 284 H CB 2.042 31.842 29.762 0.062 0.000 1.497 284 H HN -0.021 8.424 8.280 0.275 0.000 0.503 285 V N -5.007 115.044 119.914 0.228 0.000 2.769 285 V HA 0.538 4.736 4.120 0.129 0.000 0.312 285 V C -2.321 173.866 176.094 0.155 0.000 1.058 285 V CA -4.221 58.174 62.300 0.158 0.000 0.952 285 V CB 1.849 33.746 31.823 0.124 0.000 1.019 285 V HN -0.709 7.646 8.190 0.275 0.000 0.445 286 P HA -0.006 4.516 4.420 0.171 0.000 0.271 286 P C -1.170 176.265 177.300 0.224 0.000 1.220 286 P CA -0.565 62.648 63.100 0.189 0.000 0.768 286 P CB 0.341 32.194 31.700 0.255 0.000 0.848 287 L N 3.385 124.726 121.223 0.196 0.000 2.319 287 L HA -0.070 4.350 4.340 0.132 0.000 0.280 287 L C -0.000 176.978 176.870 0.180 0.000 1.099 287 L CA -0.257 54.671 54.840 0.147 0.000 0.828 287 L CB 0.703 42.804 42.059 0.071 0.000 1.150 287 L HN 0.440 8.654 8.230 0.159 0.111 0.442 288 Y N 4.861 125.085 120.300 -0.127 0.000 2.478 288 Y HA 0.193 4.612 4.550 -0.217 0.000 0.329 288 Y C -1.222 174.538 175.900 -0.234 0.000 0.967 288 Y CA -1.726 56.269 58.100 -0.174 0.000 1.255 288 Y CB 0.075 38.472 38.460 -0.105 0.000 1.103 288 Y HN 0.520 8.921 8.280 0.201 0.000 0.497 289 L N 5.627 126.633 121.223 -0.362 0.000 2.331 289 L HA 0.490 4.858 4.340 -0.316 -0.217 0.278 289 L C 0.096 176.724 176.870 -0.404 0.000 1.106 289 L CA -0.201 54.329 54.840 -0.516 0.000 0.824 289 L CB 0.616 42.027 42.059 -1.080 0.000 1.142 289 L HN 0.414 8.336 8.230 -0.513 0.000 0.443 290 E N 2.510 122.591 120.200 -0.198 0.000 2.241 290 E HA 0.277 4.653 4.350 0.045 0.000 0.263 290 E C -1.273 175.376 176.600 0.082 0.000 0.882 290 E CA -2.290 54.104 56.400 -0.009 0.000 0.769 290 E CB 2.435 32.158 29.700 0.039 0.000 1.185 290 E HN 0.367 8.501 8.360 -0.184 0.116 0.415 291 W N 3.956 125.403 121.300 0.245 0.000 2.293 291 W HA -0.301 4.497 4.660 0.231 0.000 0.342 291 W C 0.415 176.987 176.519 0.089 0.000 1.274 291 W CA 1.169 58.621 57.345 0.177 0.000 1.290 291 W CB 0.530 30.048 29.460 0.097 0.000 1.176 291 W HN 0.629 8.987 8.180 0.298 0.000 0.570 292 A N 4.052 127.114 122.820 0.402 0.000 2.354 292 A HA 0.362 4.759 4.320 0.129 0.000 0.269 292 A C -2.438 175.241 177.584 0.157 0.000 1.109 292 A CA -2.274 49.880 52.037 0.196 0.000 0.800 292 A CB 0.067 19.145 19.000 0.130 0.000 1.045 292 A HN 0.451 8.940 8.150 0.565 0.000 0.489 293 P HA 0.070 4.528 4.420 0.063 0.000 0.272 293 P C 0.690 178.023 177.300 0.055 0.000 1.223 293 P CA -0.674 62.461 63.100 0.058 0.000 0.784 293 P CB 0.897 32.617 31.700 0.033 0.000 0.923 294 I N -3.734 116.864 120.570 0.046 0.000 2.567 294 I HA -0.241 3.974 4.170 0.076 0.000 0.257 294 I C 1.475 177.633 176.117 0.068 0.000 1.184 294 I CA 2.659 63.993 61.300 0.056 0.000 1.451 294 I CB -0.548 37.470 38.000 0.031 0.000 1.089 294 I HN 0.362 8.592 8.210 0.034 0.000 0.441 295 G N -3.077 105.749 108.800 0.045 0.000 2.777 295 G HA2 -0.204 3.791 3.960 0.057 0.000 0.211 295 G HA3 -0.204 3.773 3.960 0.028 0.000 0.211 295 G C -0.080 174.836 174.900 0.026 0.000 1.149 295 G CA -0.211 44.914 45.100 0.041 0.000 0.785 295 G HN -0.460 7.813 8.290 0.034 0.038 0.536 296 V N -0.692 119.216 119.914 -0.010 0.000 2.277 296 V HA -0.454 3.597 4.120 -0.115 0.000 0.255 296 V C 0.846 176.830 176.094 -0.183 0.000 1.074 296 V CA 3.071 65.295 62.300 -0.127 0.000 1.058 296 V CB 0.211 31.909 31.823 -0.207 0.000 0.656 296 V HN -0.498 7.512 8.190 0.011 0.187 0.449 297 F N -2.293 117.667 119.950 0.017 0.000 2.374 297 F HA 0.025 4.556 4.527 0.007 0.000 0.291 297 F C 0.276 176.080 175.800 0.008 0.000 1.084 297 F CA 0.399 58.406 58.000 0.011 0.000 1.413 297 F CB 0.673 39.681 39.000 0.014 0.000 1.099 297 F HN -0.157 8.229 8.300 0.146 0.001 0.534 298 G N -0.723 108.193 108.800 0.192 0.000 2.548 298 G HA2 -0.256 3.751 3.960 0.080 0.000 0.208 298 G HA3 -0.256 3.761 3.960 0.096 0.000 0.208 298 G C -1.874 173.082 174.900 0.093 0.000 1.308 298 G CA -0.771 44.395 45.100 0.110 0.000 0.924 298 G HN -0.467 7.887 8.290 0.194 0.053 0.540 299 A N -1.503 121.352 122.820 0.060 0.000 2.475 299 A HA 0.473 4.816 4.320 0.038 0.000 0.301 299 A C -1.476 176.125 177.584 0.029 0.000 1.059 299 A CA -0.186 51.875 52.037 0.040 0.000 0.710 299 A CB 1.876 20.895 19.000 0.031 0.000 1.288 299 A HN -0.018 8.164 8.150 0.053 0.000 0.408 300 A N 1.853 124.684 122.820 0.018 0.000 2.330 300 A HA 0.505 4.834 4.320 0.016 0.000 0.329 300 A C -2.476 175.115 177.584 0.011 0.000 1.135 300 A CA -1.637 50.408 52.037 0.013 0.000 0.817 300 A CB -0.311 18.693 19.000 0.006 0.000 1.269 300 A HN 0.333 8.492 8.150 0.014 0.000 0.469 301 P HA 0.039 4.468 4.420 0.015 0.000 0.272 301 P C -1.799 175.506 177.300 0.009 0.000 1.230 301 P CA -0.471 62.636 63.100 0.011 0.000 0.788 301 P CB 0.834 32.540 31.700 0.010 0.000 0.949 302 Q N 0.473 120.281 119.800 0.012 0.000 2.427 302 Q HA 0.238 4.582 4.340 0.006 0.000 0.232 302 Q C 0.110 176.117 176.000 0.012 0.000 1.018 302 Q CA -1.388 54.421 55.803 0.009 0.000 0.965 302 Q CB 1.618 30.361 28.738 0.009 0.000 1.232 302 Q HN -0.041 8.494 8.270 0.016 -0.256 0.510 303 K N -0.339 120.067 120.400 0.009 0.000 2.026 303 K HA -0.288 4.038 4.320 0.010 0.000 0.208 303 K C 2.135 178.745 176.600 0.017 0.000 1.048 303 K CA 3.016 59.309 56.287 0.011 0.000 0.929 303 K CB -0.423 32.081 32.500 0.007 0.000 0.713 303 K HN 0.507 8.761 8.250 0.007 0.000 0.439 304 K N -2.469 117.941 120.400 0.017 0.000 2.107 304 K HA -0.368 3.963 4.320 0.018 0.000 0.211 304 K C 2.129 178.752 176.600 0.038 0.000 1.049 304 K CA 3.491 59.791 56.287 0.022 0.000 0.927 304 K CB -0.931 31.579 32.500 0.017 0.000 0.714 304 K HN 0.264 8.522 8.250 0.013 0.000 0.452 305 D N -1.466 118.959 120.400 0.042 0.000 2.157 305 D HA -0.340 4.355 4.640 0.091 0.000 0.191 305 D C 2.559 178.904 176.300 0.076 0.000 1.004 305 D CA 3.207 57.245 54.000 0.064 0.000 0.854 305 D CB -0.661 40.163 40.800 0.039 0.000 0.936 305 D HN -0.498 7.880 8.370 0.031 0.011 0.446 306 S N -0.764 114.963 115.700 0.045 0.000 2.372 306 S HA -0.404 4.084 4.470 0.030 0.000 0.227 306 S C 2.188 176.825 174.600 0.062 0.000 1.044 306 S CA 2.960 61.184 58.200 0.039 0.000 1.050 306 S CB -0.025 63.189 63.200 0.023 0.000 0.901 306 S HN -0.151 8.089 8.310 0.032 0.089 0.447 307 Q N 1.035 120.870 119.800 0.057 0.000 2.156 307 Q HA -0.397 3.966 4.340 0.039 0.000 0.211 307 Q C 1.555 177.610 176.000 0.092 0.000 0.995 307 Q CA 2.802 58.636 55.803 0.053 0.000 0.877 307 Q CB -0.390 28.366 28.738 0.030 0.000 0.920 307 Q HN -0.261 7.940 8.270 0.046 0.097 0.416 308 H N -1.398 117.672 119.070 -0.000 0.000 2.330 308 H HA -0.312 4.244 4.556 0.000 0.000 0.290 308 H C 0.465 175.793 175.328 0.000 0.000 1.111 308 H CA 1.804 57.853 56.048 0.000 0.000 1.226 308 H CB 0.046 29.808 29.762 0.000 0.000 1.355 308 H HN -0.464 7.818 8.280 0.173 0.102 0.485 309 E N -0.706 119.620 120.200 0.209 0.000 2.537 309 E HA -0.266 4.144 4.350 0.100 0.000 0.269 309 E C -1.016 175.646 176.600 0.103 0.000 1.038 309 E CA 0.845 57.314 56.400 0.115 0.000 0.977 309 E CB 0.862 30.590 29.700 0.047 0.000 0.973 309 E HN -0.444 7.915 8.360 0.159 0.096 0.456 310 Q N 3.369 123.215 119.800 0.076 0.000 2.301 310 Q HA 0.286 4.655 4.340 0.048 0.000 0.267 310 Q C -1.596 174.423 176.000 0.031 0.000 1.035 310 Q CA -2.290 53.544 55.803 0.052 0.000 0.856 310 Q CB 0.666 29.435 28.738 0.052 0.000 1.337 310 Q HN 0.102 8.411 8.270 0.065 0.000 0.450 311 P HA 0.083 4.511 4.420 0.014 0.000 0.275 311 P C -1.404 175.904 177.300 0.013 0.000 1.270 311 P CA -0.419 62.690 63.100 0.015 0.000 0.791 311 P CB 0.627 32.334 31.700 0.012 0.000 1.089 312 A N -2.509 120.316 122.820 0.009 0.000 2.063 312 A HA -0.018 4.307 4.320 0.008 0.000 0.211 312 A C 2.357 179.945 177.584 0.007 0.000 1.177 312 A CA 1.482 53.524 52.037 0.008 0.000 0.759 312 A CB 0.009 19.012 19.000 0.006 0.000 0.857 312 A HN 0.121 8.276 8.150 0.008 0.000 0.468 313 E N 0.648 120.852 120.200 0.006 0.000 2.085 313 E HA -0.284 4.069 4.350 0.004 0.000 0.194 313 E C 1.303 177.907 176.600 0.005 0.000 0.994 313 E CA 2.911 59.314 56.400 0.005 0.000 0.801 313 E CB -1.085 28.618 29.700 0.004 0.000 0.743 313 E HN 0.537 8.901 8.360 0.006 0.000 0.453 314 K N -3.648 116.755 120.400 0.006 0.000 2.304 314 K HA -0.325 3.998 4.320 0.005 0.000 0.204 314 K C 1.776 178.379 176.600 0.006 0.000 1.044 314 K CA 2.274 58.565 56.287 0.007 0.000 0.932 314 K CB -1.041 31.464 32.500 0.009 0.000 0.735 314 K HN 0.095 8.343 8.250 0.007 0.007 0.468 315 A N 0.278 123.102 122.820 0.006 0.000 1.917 315 A HA -0.242 4.082 4.320 0.006 0.000 0.219 315 A C 1.592 179.179 177.584 0.004 0.000 1.182 315 A CA 2.422 54.462 52.037 0.005 0.000 0.633 315 A CB -0.558 18.445 19.000 0.005 0.000 0.819 315 A HN -0.183 7.789 8.150 0.006 0.183 0.448 316 E N -1.673 118.529 120.200 0.004 0.000 2.070 316 E HA -0.324 4.028 4.350 0.003 0.000 0.197 316 E C 0.413 177.014 176.600 0.003 0.000 1.004 316 E CA 1.148 57.550 56.400 0.003 0.000 0.805 316 E CB 0.196 29.897 29.700 0.003 0.000 0.744 316 E HN 0.122 8.380 8.360 0.004 0.104 0.451 317 S N -0.659 115.043 115.700 0.003 0.000 2.931 317 S HA -0.261 4.210 4.470 0.002 0.000 0.342 317 S C -0.588 174.014 174.600 0.003 0.000 1.220 317 S CA 0.965 59.167 58.200 0.003 0.000 1.045 317 S CB 0.264 63.466 63.200 0.003 0.000 0.758 317 S HN -0.709 7.604 8.310 0.003 0.000 0.508 318 G N 4.474 113.276 108.800 0.002 0.000 2.682 318 G HA2 0.241 4.202 3.960 0.002 0.000 0.290 318 G HA3 0.241 4.202 3.960 0.002 0.000 0.290 318 G C -2.392 172.509 174.900 0.002 0.000 1.425 318 G CA -1.090 44.012 45.100 0.002 0.000 0.807 318 G HN -0.326 7.966 8.290 0.002 0.000 0.482 319 P HA 0.256 4.677 4.420 0.001 0.000 0.282 319 P C -1.060 176.241 177.300 0.001 0.000 1.286 319 P CA -0.446 62.654 63.100 0.001 0.000 0.777 319 P CB 0.905 32.606 31.700 0.001 0.000 1.184 320 S N -1.711 113.990 115.700 0.001 0.000 2.452 320 S HA -0.034 4.437 4.470 0.001 0.000 0.225 320 S C -0.007 174.594 174.600 0.001 0.000 1.057 320 S CA 0.805 59.006 58.200 0.001 0.000 0.949 320 S CB -0.048 63.152 63.200 0.001 0.000 0.836 320 S HN -0.044 8.267 8.310 0.001 0.000 0.518 321 S N -1.206 114.495 115.700 0.001 0.000 2.705 321 S HA 0.620 5.091 4.470 0.001 0.000 0.280 321 S C -0.703 173.898 174.600 0.001 0.000 1.174 321 S CA -1.443 56.758 58.200 0.001 0.000 0.823 321 S CB 1.279 64.480 63.200 0.001 0.000 1.162 321 S HN -0.091 8.220 8.310 0.001 0.000 0.487 322 G N 0.000 108.800 108.800 0.001 0.000 5.446 322 G HA2 0.000 nan 3.960 nan 0.000 0.244 322 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 322 G CA 0.000 45.100 45.100 0.001 0.000 0.502 322 G HN 0.000 8.290 8.290 0.001 0.000 0.925