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 1x9a_9_B DATA FIRST_RESID 201 DATA SEQUENCE MALVLVKYGT DHPVEKLKIR SAKAEDKIVL IQNGVFWALE ELETPAKVYA DATA SEQUENCE IKDDFLARGY SEEDSKVPLI TYSEFIDLLE GEEKFIG 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 M HA 0.000 4.484 4.480 0.006 0.000 0.227 201 M C 0.000 176.303 176.300 0.004 0.000 1.140 201 M CA 0.000 55.303 55.300 0.005 0.000 0.988 201 M CB 0.000 32.602 32.600 0.004 0.000 1.302 202 A N 2.106 124.930 122.820 0.006 0.000 2.515 202 A HA 0.508 4.829 4.320 0.002 0.000 0.299 202 A C -2.719 174.872 177.584 0.011 0.000 1.179 202 A CA -0.594 51.447 52.037 0.006 0.000 0.656 202 A CB 3.235 22.240 19.000 0.009 0.000 1.306 202 A HN -0.054 8.275 8.150 0.008 -0.174 0.459 203 L N -2.926 118.306 121.223 0.015 0.000 2.346 203 L HA 1.158 5.741 4.340 0.036 -0.222 0.276 203 L C -1.013 175.881 176.870 0.040 0.000 1.006 203 L CA -1.647 53.211 54.840 0.030 0.000 0.817 203 L CB 2.654 44.726 42.059 0.021 0.000 1.272 203 L HN -0.029 8.210 8.230 0.015 0.000 0.421 204 V N 3.284 123.224 119.914 0.042 0.000 2.347 204 V HA 0.263 4.401 4.120 0.030 0.000 0.280 204 V C -1.701 174.419 176.094 0.043 0.000 1.021 204 V CA -0.699 61.619 62.300 0.029 0.000 0.847 204 V CB 1.488 33.310 31.823 -0.002 0.000 0.990 204 V HN 0.984 9.090 8.190 0.048 0.113 0.444 205 L N 7.160 128.413 121.223 0.050 0.000 2.307 205 L HA 0.581 5.118 4.340 0.071 -0.154 0.284 205 L C -0.310 176.576 176.870 0.027 0.000 1.023 205 L CA -0.988 53.886 54.840 0.056 0.000 0.810 205 L CB 1.645 43.748 42.059 0.072 0.000 1.231 205 L HN 0.304 8.564 8.230 0.049 0.000 0.423 206 V N 5.340 125.258 119.914 0.007 0.000 2.407 206 V HA 0.281 4.431 4.120 0.049 0.000 0.291 206 V C -1.795 174.285 176.094 -0.023 0.000 1.018 206 V CA -0.495 61.811 62.300 0.009 0.000 0.842 206 V CB 1.454 33.245 31.823 -0.054 0.000 0.996 206 V HN 0.522 8.723 8.190 0.018 0.000 0.426 207 K N 5.284 125.570 120.400 -0.189 0.000 3.262 207 K HA 0.543 4.944 4.320 -0.170 -0.182 0.166 207 K C -1.667 174.456 176.600 -0.796 0.000 1.091 207 K CA -0.718 55.331 56.287 -0.396 0.000 0.798 207 K CB 0.684 32.919 32.500 -0.442 0.000 0.953 207 K HN 0.515 8.656 8.250 -0.181 0.000 0.588 208 Y N -1.670 118.682 120.300 0.086 0.000 2.689 208 Y HA 0.004 4.578 4.550 0.040 0.000 0.265 208 Y C 0.163 176.189 175.900 0.210 0.000 1.175 208 Y CA 0.522 58.663 58.100 0.068 0.000 1.120 208 Y CB 2.807 41.188 38.460 -0.131 0.000 1.356 208 Y HN -0.607 7.868 8.280 0.166 -0.095 0.505 209 G N 1.105 110.197 108.800 0.487 0.000 2.799 209 G HA2 -0.240 3.911 3.960 0.264 0.000 0.271 209 G HA3 -0.240 4.083 3.960 0.518 -0.052 0.271 209 G C -0.380 174.625 174.900 0.174 0.000 1.067 209 G CA 0.093 45.422 45.100 0.381 0.000 1.251 209 G HN 0.047 9.188 8.290 0.642 -0.466 0.560 210 T N -5.936 108.699 114.554 0.135 0.000 4.210 210 T HA -0.532 4.010 4.350 0.321 0.000 0.329 210 T C -0.502 174.305 174.700 0.178 0.000 0.793 210 T CA 1.294 63.424 62.100 0.050 0.000 1.935 210 T CB -1.137 67.534 68.868 -0.328 0.000 1.918 210 T HN -0.317 8.388 8.240 0.498 -0.166 0.875 211 D N 1.662 122.247 120.400 0.309 0.000 2.431 211 D HA -0.004 4.749 4.640 0.188 0.000 0.235 211 D C 0.159 176.666 176.300 0.346 0.000 0.980 211 D CA 1.211 55.386 54.000 0.292 0.000 0.912 211 D CB 1.652 42.657 40.800 0.343 0.000 1.056 211 D HN -0.269 8.562 8.370 0.417 -0.211 0.494 212 H N 0.839 119.997 119.070 0.147 0.000 2.594 212 H HA 0.355 4.911 4.556 0.001 0.000 0.304 212 H C -0.708 174.702 175.328 0.136 0.000 1.068 212 H CA -3.077 53.005 56.048 0.057 0.000 1.308 212 H CB -0.170 29.557 29.762 -0.058 0.000 1.409 212 H HN 0.352 9.400 8.280 0.511 -0.462 0.460 213 P HA -0.190 4.348 4.420 0.197 0.000 0.221 213 P C 0.426 177.795 177.300 0.115 0.000 1.145 213 P CA 1.900 65.085 63.100 0.143 0.000 0.795 213 P CB 0.189 31.929 31.700 0.067 0.000 0.775 214 V N -2.318 117.655 119.914 0.099 0.000 2.871 214 V HA -0.224 3.912 4.120 0.026 0.000 0.256 214 V C 0.877 176.979 176.094 0.014 0.000 1.082 214 V CA 0.862 63.193 62.300 0.052 0.000 1.105 214 V CB -0.283 31.572 31.823 0.052 0.000 0.713 214 V HN -0.140 8.062 8.190 0.115 0.057 0.473 215 E N -0.180 120.048 120.200 0.047 0.000 2.097 215 E HA -0.483 3.807 4.350 -0.101 0.000 0.196 215 E C 1.848 178.156 176.600 -0.486 0.000 1.000 215 E CA 3.530 59.840 56.400 -0.150 0.000 0.804 215 E CB -0.564 29.144 29.700 0.012 0.000 0.740 215 E HN -0.156 8.141 8.360 0.172 0.166 0.454 216 K N -1.126 119.012 120.400 -0.436 0.000 2.001 216 K HA -0.211 3.561 4.320 -0.913 0.000 0.208 216 K C 2.413 178.870 176.600 -0.238 0.000 1.048 216 K CA 3.073 59.081 56.287 -0.466 0.000 0.932 216 K CB -0.040 32.418 32.500 -0.070 0.000 0.715 216 K HN -0.692 7.450 8.250 -0.152 0.016 0.437 217 L N -5.308 115.843 121.223 -0.119 0.000 2.478 217 L HA 0.026 4.324 4.340 -0.070 0.000 0.223 217 L C 1.719 178.539 176.870 -0.082 0.000 1.140 217 L CA 2.212 57.008 54.840 -0.074 0.000 0.842 217 L CB -1.653 40.388 42.059 -0.031 0.000 0.953 217 L HN -0.358 7.822 8.230 -0.083 0.000 0.452 218 K N 0.309 120.644 120.400 -0.110 0.000 2.062 218 K HA -0.206 4.081 4.320 -0.056 0.000 0.205 218 K C 1.976 178.510 176.600 -0.109 0.000 1.051 218 K CA 3.353 59.586 56.287 -0.090 0.000 0.941 218 K CB -0.131 32.322 32.500 -0.079 0.000 0.719 218 K HN -0.508 7.530 8.250 -0.136 0.131 0.440 219 I N -2.338 118.126 120.570 -0.178 0.000 2.361 219 I HA -0.338 3.755 4.170 -0.129 0.000 0.251 219 I C 1.124 177.179 176.117 -0.103 0.000 1.133 219 I CA 3.178 64.382 61.300 -0.161 0.000 1.413 219 I CB 0.082 37.937 38.000 -0.242 0.000 1.073 219 I HN -0.690 7.369 8.210 -0.253 0.000 0.424 220 R N -1.418 119.026 120.500 -0.095 0.000 2.090 220 R HA -0.179 4.131 4.340 -0.051 0.000 0.228 220 R C 1.785 178.059 176.300 -0.044 0.000 1.110 220 R CA 2.881 58.946 56.100 -0.058 0.000 0.973 220 R CB 0.249 30.522 30.300 -0.046 0.000 0.869 220 R HN -0.517 7.579 8.270 -0.118 0.103 0.440 221 S N 0.503 116.176 115.700 -0.044 0.000 3.983 221 S HA -0.029 4.427 4.470 -0.025 0.000 0.194 221 S C -1.395 173.188 174.600 -0.027 0.000 1.464 221 S CA 0.356 58.538 58.200 -0.030 0.000 1.021 221 S CB -1.067 62.118 63.200 -0.025 0.000 1.424 221 S HN -0.411 7.669 8.310 -0.056 0.196 0.473 222 A N 1.028 123.832 122.820 -0.028 0.000 2.435 222 A HA 0.433 4.742 4.320 -0.018 0.000 0.304 222 A C -1.170 176.402 177.584 -0.020 0.000 1.064 222 A CA -0.983 51.040 52.037 -0.023 0.000 0.727 222 A CB 2.273 21.256 19.000 -0.029 0.000 1.284 222 A HN -0.264 7.798 8.150 -0.030 0.069 0.415 223 K N 0.309 120.700 120.400 -0.015 0.000 1.991 223 K HA -0.165 4.147 4.320 -0.013 0.000 0.208 223 K C 0.419 177.010 176.600 -0.016 0.000 1.038 223 K CA 2.262 58.542 56.287 -0.013 0.000 0.943 223 K CB 0.574 33.069 32.500 -0.008 0.000 0.736 223 K HN 0.247 8.788 8.250 -0.012 -0.298 0.440 224 A N -4.759 118.053 122.820 -0.015 0.000 2.571 224 A HA 0.130 4.605 4.320 -0.026 -0.170 0.194 224 A C 0.821 178.398 177.584 -0.012 0.000 1.772 224 A CA 0.846 52.872 52.037 -0.018 0.000 1.517 224 A CB 0.134 19.125 19.000 -0.015 0.000 1.337 224 A HN -0.521 7.800 8.150 -0.011 -0.178 0.362 225 E N -1.537 118.661 120.200 -0.004 0.000 2.347 225 E HA -0.160 4.194 4.350 0.007 0.000 0.196 225 E C -0.238 176.370 176.600 0.013 0.000 1.008 225 E CA 0.817 57.220 56.400 0.005 0.000 0.852 225 E CB -0.651 29.052 29.700 0.004 0.000 0.783 225 E HN 0.445 8.803 8.360 -0.005 0.000 0.505 226 D N -0.343 120.062 120.400 0.008 0.000 2.377 226 D HA 0.068 4.792 4.640 0.019 -0.073 0.245 226 D C -0.608 175.714 176.300 0.036 0.000 1.196 226 D CA 0.390 54.400 54.000 0.017 0.000 0.962 226 D CB 0.968 41.772 40.800 0.007 0.000 1.127 226 D HN -0.492 7.821 8.370 0.000 0.057 0.471 227 K N -1.829 118.609 120.400 0.063 0.000 2.292 227 K HA 0.802 5.399 4.320 0.138 -0.194 0.257 227 K C -0.765 175.902 176.600 0.111 0.000 0.940 227 K CA -1.358 55.014 56.287 0.143 0.000 0.811 227 K CB 2.699 35.326 32.500 0.211 0.000 1.120 227 K HN 0.521 8.798 8.250 0.045 0.000 0.428 228 I N 4.283 124.910 120.570 0.096 0.000 2.389 228 I HA 0.562 4.963 4.170 0.065 -0.192 0.288 228 I C -1.497 174.699 176.117 0.131 0.000 0.999 228 I CA -1.083 60.256 61.300 0.065 0.000 1.129 228 I CB 2.455 40.444 38.000 -0.017 0.000 1.288 228 I HN 0.884 9.015 8.210 0.051 0.109 0.444 229 V N 7.696 127.704 119.914 0.156 0.000 2.448 229 V HA 0.823 5.360 4.120 0.242 -0.273 0.295 229 V C -1.150 175.013 176.094 0.114 0.000 1.025 229 V CA -2.024 60.401 62.300 0.208 0.000 0.859 229 V CB 2.565 34.595 31.823 0.346 0.000 0.988 229 V HN 0.862 9.125 8.190 0.122 0.000 0.431 230 L N 7.048 128.327 121.223 0.094 0.000 2.260 230 L HA 0.420 4.802 4.340 0.070 0.000 0.289 230 L C -1.611 175.284 176.870 0.041 0.000 1.057 230 L CA -1.386 53.496 54.840 0.070 0.000 0.811 230 L CB -0.984 41.122 42.059 0.079 0.000 1.184 230 L HN 0.822 9.012 8.230 0.107 0.104 0.429 231 I N 3.599 124.172 120.570 0.005 0.000 2.686 231 I HA 0.369 4.521 4.170 -0.030 0.000 0.295 231 I C -1.316 174.754 176.117 -0.079 0.000 1.114 231 I CA -2.185 59.086 61.300 -0.048 0.000 1.038 231 I CB 3.769 41.705 38.000 -0.106 0.000 1.238 231 I HN 0.146 8.362 8.210 0.011 0.000 0.420 232 Q N 4.283 124.033 119.800 -0.084 0.000 1.659 232 Q HA -0.468 4.052 4.340 -0.090 -0.233 0.347 232 Q C 0.850 176.750 176.000 -0.168 0.000 0.831 232 Q CA 2.327 58.064 55.803 -0.109 0.000 0.873 232 Q CB -1.671 26.990 28.738 -0.127 0.000 3.305 232 Q HN -0.041 8.268 8.270 -0.061 -0.076 0.659 233 N N 1.776 120.380 118.700 -0.160 0.000 2.550 233 N HA -0.109 4.261 4.740 -0.616 0.000 0.186 233 N C 1.564 176.997 175.510 -0.130 0.000 1.110 233 N CA 1.438 54.349 53.050 -0.232 0.000 0.912 233 N CB -0.702 37.837 38.487 0.087 0.000 0.968 233 N HN 0.370 8.678 8.380 -0.121 0.000 0.448 234 G N 0.110 108.909 108.800 -0.001 0.000 2.509 234 G HA2 -0.158 4.127 3.960 0.543 0.000 0.218 234 G HA3 -0.158 4.152 3.960 0.174 -0.246 0.218 234 G C 0.997 176.003 174.900 0.177 0.000 1.124 234 G CA 1.415 46.654 45.100 0.231 0.000 0.776 234 G HN 0.017 8.103 8.290 -0.055 0.171 0.547 235 V N -2.022 117.849 119.914 -0.072 0.000 2.720 235 V HA -0.420 3.730 4.120 0.050 0.000 0.256 235 V C 0.430 176.470 176.094 -0.089 0.000 1.082 235 V CA 2.678 64.946 62.300 -0.053 0.000 1.101 235 V CB -0.351 31.467 31.823 -0.009 0.000 0.693 235 V HN -0.512 7.523 8.190 -0.178 0.049 0.479 236 F N -0.932 118.988 119.950 -0.050 0.000 2.269 236 F HA -0.250 4.144 4.527 -0.221 0.000 0.301 236 F C 1.334 176.998 175.800 -0.226 0.000 1.082 236 F CA 2.599 60.472 58.000 -0.213 0.000 1.360 236 F CB -1.019 37.792 39.000 -0.315 0.000 1.041 236 F HN -0.621 7.402 8.300 -0.393 0.041 0.512 237 W N -3.100 118.287 121.300 0.144 0.000 2.476 237 W HA -0.211 4.505 4.660 0.093 0.000 0.281 237 W C 1.367 177.905 176.519 0.033 0.000 1.230 237 W CA 2.672 60.067 57.345 0.082 0.000 1.287 237 W CB -0.677 28.822 29.460 0.064 0.000 1.108 237 W HN -0.449 7.732 8.180 0.237 0.141 0.567 238 A N -1.292 121.654 122.820 0.210 0.000 2.066 238 A HA -0.167 4.199 4.320 0.077 0.000 0.218 238 A C 1.123 178.735 177.584 0.048 0.000 1.157 238 A CA 2.447 54.530 52.037 0.077 0.000 0.670 238 A CB -0.591 18.396 19.000 -0.023 0.000 0.804 238 A HN -0.677 7.490 8.150 0.210 0.109 0.453 239 L N -4.523 116.734 121.223 0.056 0.000 2.375 239 L HA 0.016 4.379 4.340 0.039 0.000 0.215 239 L C 1.523 178.417 176.870 0.039 0.000 1.108 239 L CA 1.355 56.214 54.840 0.031 0.000 0.830 239 L CB -0.283 41.757 42.059 -0.030 0.000 0.959 239 L HN -0.302 7.829 8.230 0.070 0.141 0.457 240 E N -0.661 119.577 120.200 0.063 0.000 2.033 240 E HA -0.022 4.344 4.350 0.028 0.000 0.197 240 E C 0.784 177.432 176.600 0.081 0.000 0.955 240 E CA 1.771 58.207 56.400 0.060 0.000 0.855 240 E CB 0.804 30.543 29.700 0.065 0.000 0.841 240 E HN -0.577 7.651 8.360 0.095 0.190 0.476 241 E N -4.208 116.068 120.200 0.126 0.000 1.436 241 E HA 0.158 4.550 4.350 0.069 0.000 0.165 241 E C -1.973 174.695 176.600 0.115 0.000 1.982 241 E CA -0.410 56.051 56.400 0.102 0.000 1.184 241 E CB 3.456 33.212 29.700 0.094 0.000 1.515 241 E HN -0.472 8.000 8.360 0.186 0.000 0.712 242 L N -1.312 119.963 121.223 0.086 0.000 2.239 242 L HA -0.224 4.146 4.340 0.049 0.000 0.598 242 L C -1.289 175.594 176.870 0.020 0.000 1.000 242 L CA 0.181 55.056 54.840 0.058 0.000 1.288 242 L CB -0.404 41.697 42.059 0.070 0.000 1.989 242 L HN 0.198 8.472 8.230 0.073 0.000 0.990 243 E N 4.741 124.945 120.200 0.007 0.000 2.200 243 E HA 0.089 4.430 4.350 -0.015 0.000 0.283 243 E C -0.980 175.606 176.600 -0.023 0.000 1.015 243 E CA -0.056 56.337 56.400 -0.010 0.000 0.819 243 E CB 1.110 30.805 29.700 -0.008 0.000 1.081 243 E HN 0.217 8.585 8.360 0.013 0.000 0.397 244 T N 5.752 120.284 114.554 -0.037 0.000 2.876 244 T HA 0.369 4.696 4.350 -0.037 0.000 0.289 244 T C -1.578 173.093 174.700 -0.049 0.000 1.014 244 T CA -3.553 58.520 62.100 -0.045 0.000 0.986 244 T CB 1.426 70.259 68.868 -0.058 0.000 1.021 244 T HN 0.134 8.349 8.240 -0.042 0.000 0.458 245 P HA 0.142 4.538 4.420 -0.039 0.000 0.241 245 P C -1.159 176.113 177.300 -0.046 0.000 1.191 245 P CA 0.090 63.167 63.100 -0.039 0.000 0.771 245 P CB 0.506 32.189 31.700 -0.028 0.000 0.929 246 A N 0.637 123.424 122.820 -0.054 0.000 2.246 246 A HA 0.095 4.514 4.320 -0.044 -0.126 0.291 246 A C -0.728 176.792 177.584 -0.106 0.000 1.103 246 A CA -1.725 50.276 52.037 -0.059 0.000 0.844 246 A CB 1.641 20.614 19.000 -0.045 0.000 1.136 246 A HN -0.727 7.318 8.150 -0.055 0.073 0.500 247 K N -0.843 119.483 120.400 -0.123 0.000 2.310 247 K HA 0.120 4.268 4.320 -0.286 0.000 0.290 247 K C -1.124 175.174 176.600 -0.504 0.000 1.077 247 K CA -1.561 54.555 56.287 -0.285 0.000 0.922 247 K CB -0.545 31.847 32.500 -0.180 0.000 1.057 247 K HN -0.168 8.044 8.250 -0.063 0.000 0.479 248 V N 4.644 124.231 119.914 -0.546 0.000 2.481 248 V HA 0.493 4.647 4.120 -0.272 -0.196 0.286 248 V C -0.980 174.733 176.094 -0.635 0.000 1.042 248 V CA -2.024 60.019 62.300 -0.428 0.000 0.928 248 V CB 2.205 33.904 31.823 -0.207 0.000 0.986 248 V HN 0.095 8.016 8.190 -0.448 0.000 0.462 249 Y N 6.414 126.711 120.300 -0.006 0.000 2.457 249 Y HA 0.185 4.722 4.550 -0.020 0.000 0.343 249 Y C -1.823 174.078 175.900 0.002 0.000 0.994 249 Y CA -1.674 56.428 58.100 0.002 0.000 1.031 249 Y CB 3.513 41.996 38.460 0.038 0.000 1.246 249 Y HN 0.970 9.159 8.280 0.023 0.104 0.449 250 A N 1.744 124.622 122.820 0.097 0.000 2.318 250 A HA 0.710 5.224 4.320 0.049 -0.164 0.317 250 A C -1.606 175.987 177.584 0.014 0.000 1.159 250 A CA -2.514 49.527 52.037 0.008 0.000 0.799 250 A CB 3.117 22.028 19.000 -0.149 0.000 1.194 250 A HN 1.063 9.258 8.150 0.075 0.000 0.479 251 I N 4.579 125.175 120.570 0.042 0.000 2.578 251 I HA -0.064 4.310 4.170 0.060 -0.167 0.286 251 I C 0.964 177.132 176.117 0.085 0.000 1.126 251 I CA -0.779 60.550 61.300 0.050 0.000 1.380 251 I CB -2.006 35.997 38.000 0.006 0.000 1.408 251 I HN 0.243 8.479 8.210 0.044 0.000 0.532 252 K N 9.205 129.651 120.400 0.077 0.000 2.103 252 K HA -0.359 4.077 4.320 0.192 0.000 0.204 252 K C 1.350 178.067 176.600 0.195 0.000 1.052 252 K CA 3.796 60.168 56.287 0.143 0.000 0.945 252 K CB 0.234 32.778 32.500 0.073 0.000 0.722 252 K HN 1.140 9.299 8.250 0.049 0.120 0.443 253 D N -1.461 119.018 120.400 0.131 0.000 2.104 253 D HA -0.306 4.407 4.640 0.120 0.000 0.194 253 D C 2.056 178.427 176.300 0.119 0.000 0.994 253 D CA 3.987 58.067 54.000 0.133 0.000 0.830 253 D CB -0.741 40.175 40.800 0.193 0.000 0.959 253 D HN -0.183 8.247 8.370 0.100 0.000 0.452 254 D N -1.198 119.268 120.400 0.110 0.000 2.149 254 D HA -0.200 4.464 4.640 0.041 0.000 0.201 254 D C 1.642 178.012 176.300 0.117 0.000 0.972 254 D CA 2.740 56.784 54.000 0.073 0.000 0.835 254 D CB 0.311 41.129 40.800 0.031 0.000 0.966 254 D HN -0.330 8.106 8.370 0.109 0.000 0.476 255 F N 0.893 120.856 119.950 0.021 0.000 2.091 255 F HA -0.486 4.077 4.527 0.061 0.000 0.299 255 F C 1.284 177.152 175.800 0.114 0.000 1.103 255 F CA 3.374 61.412 58.000 0.062 0.000 1.228 255 F CB 0.174 39.200 39.000 0.043 0.000 0.984 255 F HN -0.417 7.997 8.300 0.294 0.062 0.477 256 L N -3.833 117.438 121.223 0.079 0.000 2.141 256 L HA -0.192 4.237 4.340 -0.161 -0.185 0.209 256 L C 2.897 179.718 176.870 -0.082 0.000 1.094 256 L CA 2.102 56.918 54.840 -0.040 0.000 0.763 256 L CB -0.314 41.781 42.059 0.061 0.000 0.908 256 L HN 0.283 8.551 8.230 0.238 0.104 0.437 257 A N -0.435 122.365 122.820 -0.035 0.000 2.067 257 A HA -0.183 4.106 4.320 -0.052 0.000 0.219 257 A C 1.394 178.919 177.584 -0.099 0.000 1.158 257 A CA 2.544 54.551 52.037 -0.051 0.000 0.661 257 A CB -0.631 18.358 19.000 -0.018 0.000 0.801 257 A HN -0.329 7.714 8.150 0.017 0.117 0.452 258 R N -2.869 117.555 120.500 -0.125 0.000 2.310 258 R HA 0.077 4.333 4.340 -0.140 0.000 0.202 258 R C -0.196 175.801 176.300 -0.506 0.000 0.933 258 R CA -1.955 54.034 56.100 -0.185 0.000 1.054 258 R CB -0.516 29.789 30.300 0.008 0.000 0.985 258 R HN -0.312 7.742 8.270 -0.096 0.159 0.489 259 G N -1.280 107.260 108.800 -0.433 0.000 2.248 259 G HA2 -0.399 3.379 3.960 -0.304 0.000 0.263 259 G HA3 -0.399 3.272 3.960 -0.482 0.000 0.263 259 G C -0.915 173.568 174.900 -0.695 0.000 1.082 259 G CA 0.362 45.169 45.100 -0.487 0.000 0.863 259 G HN -0.327 7.590 8.290 -0.283 0.203 0.495 260 Y N -1.468 118.594 120.300 -0.397 0.000 2.485 260 Y HA 0.162 4.537 4.550 -0.291 0.000 0.345 260 Y C -0.986 174.659 175.900 -0.425 0.000 0.998 260 Y CA -2.109 55.675 58.100 -0.528 0.000 1.059 260 Y CB 2.400 40.227 38.460 -1.055 0.000 1.234 260 Y HN -0.839 7.173 8.280 -0.448 0.000 0.461 261 S N 2.077 117.795 115.700 0.029 0.000 2.562 261 S HA 0.100 4.622 4.470 0.087 0.000 0.275 261 S C 1.028 175.849 174.600 0.369 0.000 1.281 261 S CA -0.772 57.508 58.200 0.133 0.000 1.045 261 S CB 0.854 64.122 63.200 0.112 0.000 0.962 261 S HN 0.318 8.695 8.310 0.112 0.000 0.503 262 E N 5.144 125.555 120.200 0.352 0.000 2.130 262 E HA -0.392 4.308 4.350 0.584 0.000 0.196 262 E C 1.392 178.123 176.600 0.218 0.000 0.998 262 E CA 3.250 59.867 56.400 0.361 0.000 0.806 262 E CB -0.232 29.581 29.700 0.188 0.000 0.738 262 E HN 0.670 9.166 8.360 0.228 0.000 0.459 263 E N -3.623 116.676 120.200 0.165 0.000 2.204 263 E HA -0.205 4.189 4.350 0.072 0.000 0.195 263 E C 1.407 178.075 176.600 0.113 0.000 0.990 263 E CA 1.570 58.033 56.400 0.105 0.000 0.821 263 E CB -0.661 29.088 29.700 0.083 0.000 0.750 263 E HN 0.129 8.568 8.360 0.162 0.019 0.477 264 D N 0.699 121.212 120.400 0.188 0.000 3.060 264 D HA 0.121 4.829 4.640 0.114 0.000 0.245 264 D C -2.042 174.373 176.300 0.190 0.000 1.274 264 D CA -0.436 53.669 54.000 0.176 0.000 0.864 264 D CB -0.409 40.506 40.800 0.193 0.000 1.073 264 D HN -0.443 7.920 8.370 0.259 0.162 0.473 265 S N -1.548 114.196 115.700 0.073 0.000 2.521 265 S HA 0.258 4.831 4.470 -0.013 -0.111 0.295 265 S C -0.207 174.362 174.600 -0.051 0.000 1.098 265 S CA -1.368 56.798 58.200 -0.058 0.000 0.999 265 S CB 1.594 64.587 63.200 -0.345 0.000 1.034 265 S HN -0.613 7.633 8.310 0.055 0.097 0.483 266 K N 6.864 127.240 120.400 -0.040 0.000 2.426 266 K HA 0.152 4.461 4.320 -0.019 0.000 0.193 266 K C 0.238 176.807 176.600 -0.052 0.000 1.028 266 K CA -0.287 55.984 56.287 -0.027 0.000 1.047 266 K CB 0.314 32.814 32.500 0.000 0.000 0.821 266 K HN 0.389 8.618 8.250 -0.034 0.000 0.513 267 V N -5.177 114.683 119.914 -0.089 0.000 3.001 267 V HA 0.587 4.652 4.120 -0.091 0.000 0.314 267 V C -2.636 173.383 176.094 -0.125 0.000 1.099 267 V CA -4.519 57.719 62.300 -0.104 0.000 0.989 267 V CB 0.520 32.284 31.823 -0.099 0.000 1.040 267 V HN -0.691 7.360 8.190 -0.118 0.068 0.434 268 P HA 0.058 4.438 4.420 -0.066 0.000 0.268 268 P C -2.201 175.062 177.300 -0.062 0.000 1.205 268 P CA 0.386 63.444 63.100 -0.070 0.000 0.771 268 P CB 0.028 31.703 31.700 -0.043 0.000 0.858 269 L N 2.116 123.299 121.223 -0.068 0.000 2.282 269 L HA 0.763 5.259 4.340 -0.101 -0.217 0.288 269 L C 0.366 177.236 176.870 0.002 0.000 1.033 269 L CA -1.657 53.138 54.840 -0.076 0.000 0.807 269 L CB 0.781 42.765 42.059 -0.124 0.000 1.209 269 L HN 0.043 8.239 8.230 -0.057 0.000 0.423 270 I N -0.795 119.794 120.570 0.032 0.000 3.108 270 I HA 0.650 4.952 4.170 0.007 -0.127 0.312 270 I C -1.416 174.704 176.117 0.004 0.000 1.095 270 I CA -3.079 58.237 61.300 0.028 0.000 1.000 270 I CB 3.682 41.714 38.000 0.053 0.000 1.229 270 I HN 0.873 9.105 8.210 0.036 0.000 0.454 271 T N -0.976 113.545 114.554 -0.056 0.000 2.923 271 T HA 0.582 4.998 4.350 -0.069 -0.107 0.281 271 T C 2.034 176.668 174.700 -0.110 0.000 0.995 271 T CA -2.221 59.794 62.100 -0.142 0.000 0.985 271 T CB 2.451 71.118 68.868 -0.336 0.000 1.114 271 T HN -0.242 8.123 8.240 -0.069 -0.166 0.548 272 Y N -1.305 119.006 120.300 0.019 0.000 2.241 272 Y HA -0.451 4.099 4.550 0.000 0.000 0.286 272 Y C 1.711 177.655 175.900 0.074 0.000 1.166 272 Y CA 2.576 60.686 58.100 0.017 0.000 1.203 272 Y CB -1.262 37.178 38.460 -0.033 0.000 0.977 272 Y HN 0.537 9.064 8.280 -0.170 -0.349 0.529 273 S N -0.357 115.170 115.700 -0.288 0.000 2.359 273 S HA -0.421 4.100 4.470 0.085 0.000 0.224 273 S C 2.340 176.921 174.600 -0.032 0.000 1.035 273 S CA 3.527 61.661 58.200 -0.109 0.000 1.018 273 S CB -0.669 62.371 63.200 -0.267 0.000 0.876 273 S HN 0.106 7.833 8.310 -0.936 0.022 0.448 274 E N 0.945 121.106 120.200 -0.064 0.000 2.274 274 E HA -0.223 4.257 4.350 -0.077 -0.177 0.194 274 E C 2.234 178.801 176.600 -0.055 0.000 0.996 274 E CA 2.204 58.566 56.400 -0.063 0.000 0.840 274 E CB -0.429 29.229 29.700 -0.072 0.000 0.772 274 E HN -0.685 7.516 8.360 -0.120 0.088 0.491 275 F N 1.523 121.404 119.950 -0.115 0.000 2.186 275 F HA -0.314 4.100 4.527 -0.187 0.000 0.299 275 F C 1.522 177.267 175.800 -0.090 0.000 1.090 275 F CA 3.934 61.868 58.000 -0.111 0.000 1.307 275 F CB 0.213 39.191 39.000 -0.036 0.000 1.019 275 F HN -0.485 7.782 8.300 0.191 0.147 0.489 276 I N -1.536 119.088 120.570 0.090 0.000 2.394 276 I HA -0.547 3.611 4.170 -0.020 0.000 0.251 276 I C 1.512 177.569 176.117 -0.099 0.000 1.136 276 I CA 3.285 64.584 61.300 -0.001 0.000 1.425 276 I CB -0.558 37.475 38.000 0.055 0.000 1.079 276 I HN -0.518 7.802 8.210 0.184 0.000 0.425 277 D N -0.100 120.238 120.400 -0.103 0.000 2.097 277 D HA -0.198 4.562 4.640 -0.106 -0.184 0.195 277 D C 2.302 178.499 176.300 -0.172 0.000 0.989 277 D CA 3.415 57.341 54.000 -0.124 0.000 0.827 277 D CB 0.330 41.068 40.800 -0.104 0.000 0.966 277 D HN -0.620 7.587 8.370 -0.069 0.122 0.456 278 L N -3.327 117.739 121.223 -0.262 0.000 2.240 278 L HA 0.047 4.266 4.340 -0.201 0.000 0.211 278 L C 1.671 178.380 176.870 -0.269 0.000 1.106 278 L CA 2.410 57.074 54.840 -0.294 0.000 0.793 278 L CB -1.418 40.346 42.059 -0.491 0.000 0.927 278 L HN -0.082 7.968 8.230 -0.300 0.000 0.446 279 L N 0.615 121.650 121.223 -0.314 0.000 2.191 279 L HA -0.244 4.087 4.340 -0.262 -0.149 0.212 279 L C 1.147 177.926 176.870 -0.152 0.000 1.103 279 L CA 2.572 57.261 54.840 -0.252 0.000 0.769 279 L CB -0.417 41.487 42.059 -0.259 0.000 0.908 279 L HN -0.568 7.355 8.230 -0.361 0.090 0.438 280 E N -4.174 115.939 120.200 -0.146 0.000 2.478 280 E HA -0.179 4.091 4.350 -0.133 0.000 0.198 280 E C 0.257 176.800 176.600 -0.095 0.000 1.046 280 E CA 1.105 57.422 56.400 -0.139 0.000 0.870 280 E CB 0.087 29.683 29.700 -0.173 0.000 0.818 280 E HN -0.654 7.472 8.360 -0.162 0.137 0.527 281 G N -2.333 106.426 108.800 -0.067 0.000 4.519 281 G HA2 0.309 4.309 3.960 0.067 0.000 0.336 281 G HA3 0.309 4.267 3.960 -0.002 0.000 0.336 281 G C -1.900 172.999 174.900 -0.001 0.000 1.491 281 G CA -0.357 44.743 45.100 0.001 0.000 1.008 281 G HN -0.339 7.678 8.290 -0.105 0.210 0.515 282 E N 1.746 121.954 120.200 0.014 0.000 3.377 282 E HA 0.055 4.414 4.350 0.015 0.000 0.249 282 E C 0.027 176.640 176.600 0.022 0.000 1.185 282 E CA 0.670 57.074 56.400 0.007 0.000 1.577 282 E CB -0.406 29.280 29.700 -0.024 0.000 2.625 282 E HN -0.576 7.802 8.360 0.030 0.000 0.885 283 E N 1.687 121.893 120.200 0.010 0.000 2.158 283 E HA -0.090 4.271 4.350 0.018 0.000 0.191 283 E C -0.074 176.548 176.600 0.036 0.000 0.982 283 E CA 1.085 57.495 56.400 0.017 0.000 0.823 283 E CB 0.303 30.007 29.700 0.006 0.000 0.766 283 E HN 0.099 8.455 8.360 -0.006 0.000 0.468 284 K N -2.331 118.093 120.400 0.041 0.000 2.318 284 K HA 0.228 4.595 4.320 0.078 0.000 0.249 284 K C -2.090 174.581 176.600 0.118 0.000 0.942 284 K CA -0.646 55.679 56.287 0.063 0.000 0.808 284 K CB 1.659 34.172 32.500 0.022 0.000 1.189 284 K HN -0.128 8.111 8.250 0.022 0.025 0.428 285 F N 3.878 123.817 119.950 -0.019 0.000 2.496 285 F HA 0.357 4.871 4.527 -0.023 0.000 0.341 285 F C -0.705 175.086 175.800 -0.015 0.000 1.134 285 F CA -0.565 57.424 58.000 -0.018 0.000 0.968 285 F CB 1.364 40.355 39.000 -0.016 0.000 1.205 285 F HN 0.368 8.793 8.300 0.208 0.000 0.436 286 I N 5.214 125.592 120.570 -0.321 0.000 4.456 286 I HA 0.194 4.329 4.170 -0.059 0.000 0.329 286 I C -1.042 174.916 176.117 -0.265 0.000 1.313 286 I CA -0.693 60.496 61.300 -0.185 0.000 1.205 286 I CB 0.794 38.722 38.000 -0.119 0.000 1.179 286 I HN 0.378 8.277 8.210 -0.518 0.000 0.419 287 G N 0.000 108.481 108.800 -0.532 0.000 5.446 287 G HA2 0.000 nan 3.960 nan 0.000 0.244 287 G HA3 0.000 3.789 3.960 -0.285 0.000 0.244 287 G CA 0.000 44.873 45.100 -0.378 0.000 0.502 287 G HN 0.000 7.778 8.290 -0.853 0.000 0.925