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 2d9p_1_A DATA FIRST_RESID 279 DATA SEQUENCE GSSGSSGDRI TRYQVVNLYV KNLDDGIDDE RLRKAFSPFG TITSAKVMME DATA SEQUENCE GGRSKGFGFV CFSSPEEATK AVTEMNGRIV ATKPLYVALA QRKEERQSGP DATA SEQUENCE SSG 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 279 G C 0.000 174.899 174.900 -0.002 0.000 0.946 279 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 280 S N 1.024 116.722 115.700 -0.002 0.000 2.649 280 S HA 0.479 4.947 4.470 -0.003 0.000 0.274 280 S C -1.089 173.509 174.600 -0.003 0.000 1.176 280 S CA 0.417 58.615 58.200 -0.003 0.000 0.988 280 S CB 1.756 64.955 63.200 -0.003 0.000 1.071 280 S HN 0.109 8.417 8.310 -0.002 0.000 0.478 281 S N 1.462 117.160 115.700 -0.003 0.000 2.685 281 S HA 0.514 4.981 4.470 -0.004 0.000 0.282 281 S C -0.990 173.608 174.600 -0.004 0.000 1.159 281 S CA -0.200 57.998 58.200 -0.004 0.000 0.833 281 S CB 1.659 64.856 63.200 -0.004 0.000 1.151 281 S HN 0.062 8.370 8.310 -0.003 0.000 0.485 282 G N 0.054 108.851 108.800 -0.005 0.000 2.429 282 G HA2 0.043 4.000 3.960 -0.006 0.000 0.300 282 G HA3 0.043 4.000 3.960 -0.006 0.000 0.300 282 G C -2.041 172.855 174.900 -0.007 0.000 1.598 282 G CA -0.215 44.881 45.100 -0.006 0.000 0.863 282 G HN -0.136 8.151 8.290 -0.005 0.000 0.614 283 S N 0.946 116.641 115.700 -0.008 0.000 2.442 283 S HA 0.491 4.956 4.470 -0.008 0.000 0.297 283 S C -0.622 173.972 174.600 -0.010 0.000 1.131 283 S CA -0.298 57.897 58.200 -0.009 0.000 1.092 283 S CB 0.271 63.466 63.200 -0.009 0.000 0.998 283 S HN 0.065 8.371 8.310 -0.008 0.000 0.478 284 S N 5.160 120.854 115.700 -0.011 0.000 2.740 284 S HA 0.205 4.667 4.470 -0.013 0.000 0.300 284 S C -0.979 173.613 174.600 -0.014 0.000 1.147 284 S CA -0.495 57.698 58.200 -0.012 0.000 0.871 284 S CB 1.860 65.054 63.200 -0.011 0.000 1.173 284 S HN 0.217 8.521 8.310 -0.010 0.000 0.510 285 G N 1.517 110.307 108.800 -0.016 0.000 2.867 285 G HA2 -0.115 3.835 3.960 -0.017 0.000 0.182 285 G HA3 -0.115 3.836 3.960 -0.015 0.000 0.182 285 G C -0.043 174.844 174.900 -0.021 0.000 1.029 285 G CA -0.490 44.599 45.100 -0.017 0.000 1.093 285 G HN -0.009 8.272 8.290 -0.016 0.000 0.585 286 D N 2.680 123.066 120.400 -0.023 0.000 2.084 286 D HA -0.211 4.413 4.640 -0.028 0.000 0.194 286 D C 0.951 177.233 176.300 -0.030 0.000 0.990 286 D CA 1.219 55.203 54.000 -0.028 0.000 0.826 286 D CB 0.049 40.832 40.800 -0.029 0.000 0.971 286 D HN 0.171 8.528 8.370 -0.022 0.000 0.453 287 R N -3.246 117.235 120.500 -0.030 0.000 3.460 287 R HA -0.286 4.032 4.340 -0.037 0.000 0.254 287 R C -0.524 175.753 176.300 -0.038 0.000 1.028 287 R CA 0.749 56.829 56.100 -0.033 0.000 0.688 287 R CB -2.139 28.145 30.300 -0.027 0.000 1.062 287 R HN 0.105 8.358 8.270 -0.029 0.000 0.463 288 I N -7.987 112.558 120.570 -0.042 0.000 3.564 288 I HA -0.072 4.072 4.170 -0.043 0.000 0.294 288 I C 0.020 176.105 176.117 -0.052 0.000 1.289 288 I CA -0.036 61.237 61.300 -0.046 0.000 1.325 288 I CB -0.457 37.514 38.000 -0.047 0.000 1.039 288 I HN -0.384 7.780 8.210 -0.040 0.022 0.474 289 T N 2.624 117.142 114.554 -0.061 0.000 2.928 289 T HA -0.089 4.214 4.350 -0.078 0.000 0.305 289 T C -0.151 174.487 174.700 -0.103 0.000 1.035 289 T CA 0.864 62.914 62.100 -0.084 0.000 1.145 289 T CB 0.731 69.541 68.868 -0.097 0.000 0.963 289 T HN -0.469 7.662 8.240 -0.056 0.076 0.545 290 R N 4.569 124.993 120.500 -0.125 0.000 2.739 290 R HA 0.057 4.265 4.340 -0.219 0.000 0.266 290 R C -1.428 174.804 176.300 -0.114 0.000 1.044 290 R CA -0.635 55.389 56.100 -0.127 0.000 0.885 290 R CB 1.474 31.765 30.300 -0.014 0.000 1.260 290 R HN 0.037 8.237 8.270 -0.116 0.000 0.477 291 Y N 1.143 121.442 120.300 -0.002 0.000 2.554 291 Y HA -0.245 4.306 4.550 0.002 0.000 0.353 291 Y C 0.283 176.186 175.900 0.005 0.000 1.269 291 Y CA 0.584 58.685 58.100 0.002 0.000 1.494 291 Y CB 0.761 39.222 38.460 0.002 0.000 1.365 291 Y HN 0.142 8.367 8.280 -0.092 0.000 0.664 292 Q N -0.189 119.721 119.800 0.183 0.000 2.318 292 Q HA -0.158 4.229 4.340 0.079 0.000 0.270 292 Q C -0.655 175.406 176.000 0.102 0.000 1.237 292 Q CA 0.752 56.619 55.803 0.107 0.000 0.937 292 Q CB -1.781 27.010 28.738 0.088 0.000 1.375 292 Q HN 0.274 8.679 8.270 0.225 0.000 0.452 293 V N 5.251 125.218 119.914 0.088 0.000 2.357 293 V HA 0.169 4.339 4.120 0.083 0.000 0.281 293 V C -0.779 175.364 176.094 0.083 0.000 1.015 293 V CA -0.687 61.663 62.300 0.084 0.000 0.827 293 V CB 1.659 33.532 31.823 0.084 0.000 1.018 293 V HN -0.103 8.132 8.190 0.075 0.000 0.432 294 V N 2.628 122.608 119.914 0.109 0.000 3.379 294 V HA 0.183 4.381 4.120 0.130 0.000 0.249 294 V C -0.708 175.523 176.094 0.228 0.000 1.184 294 V CA -0.527 61.870 62.300 0.162 0.000 1.106 294 V CB 0.786 32.721 31.823 0.186 0.000 0.826 294 V HN 0.249 8.501 8.190 0.103 0.000 0.465 295 N N 1.312 120.117 118.700 0.176 0.000 2.468 295 N HA -0.193 4.820 4.740 0.225 -0.138 0.265 295 N C -0.906 174.752 175.510 0.247 0.000 1.199 295 N CA -0.020 53.148 53.050 0.197 0.000 0.928 295 N CB -0.159 38.398 38.487 0.116 0.000 1.059 295 N HN -0.612 7.847 8.380 0.131 0.000 0.467 296 L N 0.562 121.983 121.223 0.331 0.000 2.342 296 L HA 0.262 4.777 4.340 0.290 0.000 0.271 296 L C -1.812 175.316 176.870 0.430 0.000 1.008 296 L CA -0.995 54.056 54.840 0.352 0.000 0.818 296 L CB 3.735 46.039 42.059 0.408 0.000 1.296 296 L HN 0.784 9.116 8.230 0.346 0.106 0.427 297 Y N 4.260 124.719 120.300 0.264 0.000 2.342 297 Y HA 0.300 5.033 4.550 0.306 0.000 0.338 297 Y C -2.081 173.908 175.900 0.148 0.000 0.965 297 Y CA -1.728 56.518 58.100 0.243 0.000 1.159 297 Y CB 1.630 40.239 38.460 0.249 0.000 1.157 297 Y HN 0.909 9.326 8.280 0.409 0.109 0.486 298 V N 9.406 129.041 119.914 -0.464 0.000 2.427 298 V HA 0.427 4.627 4.120 -0.139 -0.162 0.286 298 V C -1.351 174.396 176.094 -0.578 0.000 1.034 298 V CA -1.960 60.137 62.300 -0.339 0.000 0.893 298 V CB 1.224 32.981 31.823 -0.108 0.000 0.982 298 V HN 0.243 8.161 8.190 -0.454 0.000 0.452 299 K N 5.980 126.235 120.400 -0.242 0.000 2.433 299 K HA 0.512 4.884 4.320 -0.098 -0.111 0.252 299 K C -1.019 175.623 176.600 0.070 0.000 1.015 299 K CA -1.769 54.477 56.287 -0.068 0.000 0.860 299 K CB 3.601 36.176 32.500 0.126 0.000 1.359 299 K HN 0.466 8.691 8.250 -0.042 0.000 0.452 300 N N -1.661 117.087 118.700 0.080 0.000 2.746 300 N HA -0.337 4.440 4.740 0.060 0.000 0.250 300 N C -2.010 173.527 175.510 0.045 0.000 1.055 300 N CA 1.102 54.192 53.050 0.066 0.000 0.699 300 N CB -1.176 37.359 38.487 0.079 0.000 0.919 300 N HN 0.219 8.662 8.380 0.105 0.000 0.548 301 L N -0.696 120.536 121.223 0.016 0.000 2.268 301 L HA 0.010 4.356 4.340 0.009 0.000 0.289 301 L C -0.424 176.439 176.870 -0.012 0.000 1.064 301 L CA -0.792 54.042 54.840 -0.010 0.000 0.824 301 L CB 0.053 42.074 42.059 -0.063 0.000 1.202 301 L HN -0.925 7.199 8.230 0.019 0.118 0.433 302 D N 5.733 126.135 120.400 0.004 0.000 2.478 302 D HA -0.251 4.391 4.640 0.003 0.000 0.234 302 D C 0.618 176.910 176.300 -0.014 0.000 1.154 302 D CA 0.402 54.402 54.000 0.001 0.000 0.874 302 D CB 1.962 42.768 40.800 0.010 0.000 1.198 302 D HN 0.046 8.425 8.370 0.016 0.000 0.455 303 D N 1.859 122.250 120.400 -0.014 0.000 2.190 303 D HA -0.255 4.365 4.640 -0.033 0.000 0.200 303 D C 1.017 177.305 176.300 -0.021 0.000 0.992 303 D CA 1.955 55.942 54.000 -0.022 0.000 0.854 303 D CB -0.187 40.603 40.800 -0.017 0.000 0.936 303 D HN 0.167 8.532 8.370 -0.008 0.000 0.462 304 G N -2.538 106.255 108.800 -0.012 0.000 2.408 304 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.217 304 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.217 304 G C -0.165 174.728 174.900 -0.012 0.000 1.150 304 G CA 0.017 45.111 45.100 -0.010 0.000 0.776 304 G HN -0.300 8.116 8.290 -0.007 -0.131 0.542 305 I N 1.739 122.303 120.570 -0.011 0.000 2.517 305 I HA -0.280 3.887 4.170 -0.005 0.000 0.285 305 I C -1.370 174.728 176.117 -0.032 0.000 1.106 305 I CA 1.128 62.421 61.300 -0.012 0.000 1.402 305 I CB 0.040 38.040 38.000 -0.000 0.000 1.399 305 I HN -0.604 7.479 8.210 -0.009 0.122 0.535 306 D N 4.113 124.493 120.400 -0.033 0.000 2.467 306 D HA 0.249 4.853 4.640 -0.060 0.000 0.245 306 D C 0.401 176.666 176.300 -0.059 0.000 1.038 306 D CA -1.102 52.869 54.000 -0.049 0.000 1.038 306 D CB 3.267 44.043 40.800 -0.040 0.000 1.278 306 D HN -0.223 8.134 8.370 -0.023 0.000 0.564 307 D N 2.028 122.385 120.400 -0.071 0.000 2.269 307 D HA -0.502 4.074 4.640 -0.107 0.000 0.191 307 D C 2.018 178.273 176.300 -0.076 0.000 1.007 307 D CA 4.922 58.871 54.000 -0.084 0.000 0.855 307 D CB -0.206 40.550 40.800 -0.074 0.000 0.979 307 D HN 0.425 8.753 8.370 -0.070 0.000 0.452 308 E N -0.860 119.307 120.200 -0.055 0.000 2.068 308 E HA -0.476 3.845 4.350 -0.049 0.000 0.207 308 E C 2.141 178.722 176.600 -0.032 0.000 1.032 308 E CA 3.360 59.734 56.400 -0.043 0.000 0.839 308 E CB -0.301 29.380 29.700 -0.031 0.000 0.758 308 E HN 0.232 8.562 8.360 -0.050 0.000 0.457 309 R N -1.387 119.100 120.500 -0.021 0.000 2.115 309 R HA -0.327 4.018 4.340 0.010 0.000 0.239 309 R C 2.822 179.137 176.300 0.025 0.000 1.133 309 R CA 2.731 58.833 56.100 0.003 0.000 0.935 309 R CB -0.784 29.519 30.300 0.004 0.000 0.853 309 R HN -0.287 7.967 8.270 -0.026 0.000 0.433 310 L N -0.648 120.568 121.223 -0.012 0.000 1.956 310 L HA -0.306 4.095 4.340 0.101 0.000 0.216 310 L C 2.623 179.446 176.870 -0.078 0.000 1.073 310 L CA 3.064 57.881 54.840 -0.038 0.000 0.762 310 L CB -0.327 41.624 42.059 -0.180 0.000 0.889 310 L HN 0.021 8.228 8.230 -0.038 0.000 0.433 311 R N -1.761 118.642 120.500 -0.161 0.000 2.200 311 R HA -0.374 3.806 4.340 -0.267 0.000 0.234 311 R C 2.273 178.575 176.300 0.003 0.000 1.127 311 R CA 2.780 58.793 56.100 -0.145 0.000 0.989 311 R CB -0.496 29.722 30.300 -0.137 0.000 0.869 311 R HN -0.062 8.115 8.270 -0.155 0.000 0.459 312 K N -1.600 118.817 120.400 0.028 0.000 2.305 312 K HA -0.079 4.250 4.320 0.016 0.000 0.199 312 K C 0.549 177.196 176.600 0.078 0.000 1.047 312 K CA 1.779 58.088 56.287 0.036 0.000 0.976 312 K CB 0.277 32.785 32.500 0.012 0.000 0.765 312 K HN 0.157 8.165 8.250 0.008 0.247 0.474 313 A N -1.728 121.212 122.820 0.200 0.000 2.415 313 A HA 0.098 4.449 4.320 0.052 0.000 0.248 313 A C -0.454 177.347 177.584 0.361 0.000 1.299 313 A CA 0.797 52.969 52.037 0.226 0.000 0.899 313 A CB 0.452 19.615 19.000 0.272 0.000 0.997 313 A HN -0.221 7.891 8.150 0.227 0.174 0.506 314 F N -3.825 116.162 119.950 0.062 0.000 2.699 314 F HA 0.227 5.143 4.527 0.649 0.000 0.295 314 F C 1.158 177.061 175.800 0.172 0.000 1.052 314 F CA 0.123 58.303 58.000 0.300 0.000 1.239 314 F CB 2.132 41.292 39.000 0.266 0.000 1.018 314 F HN -0.811 7.627 8.300 0.384 0.093 0.627 315 S N 1.643 117.445 115.700 0.169 0.000 2.365 315 S HA -0.209 4.526 4.470 0.108 -0.200 0.225 315 S C -1.392 173.211 174.600 0.004 0.000 1.039 315 S CA 3.810 62.054 58.200 0.074 0.000 1.033 315 S CB -1.076 62.130 63.200 0.011 0.000 0.887 315 S HN -0.675 7.731 8.310 0.160 0.000 0.447 316 P HA -0.136 4.173 4.420 -0.185 0.000 0.221 316 P C -0.602 176.508 177.300 -0.317 0.000 1.141 316 P CA 1.566 64.458 63.100 -0.346 0.000 0.794 316 P CB 0.036 31.375 31.700 -0.602 0.000 0.764 317 F N -5.222 114.808 119.950 0.133 0.000 2.399 317 F HA -0.006 4.543 4.527 0.035 0.000 0.282 317 F C -0.047 175.858 175.800 0.176 0.000 1.027 317 F CA 0.938 59.002 58.000 0.106 0.000 1.333 317 F CB 1.370 40.398 39.000 0.046 0.000 1.132 317 F HN -0.319 7.709 8.300 -0.108 0.207 0.590 318 G N -4.456 104.699 108.800 0.591 0.000 2.623 318 G HA2 0.215 4.430 3.960 0.305 0.000 0.290 318 G HA3 0.215 4.569 3.960 0.609 -0.029 0.290 318 G C -2.397 172.754 174.900 0.417 0.000 1.437 318 G CA -0.307 45.101 45.100 0.513 0.000 0.798 318 G HN -0.739 8.010 8.290 0.764 0.000 0.488 319 T N 1.562 116.271 114.554 0.258 0.000 2.932 319 T HA -0.132 4.250 4.350 0.054 0.000 0.312 319 T C -0.760 173.912 174.700 -0.047 0.000 1.071 319 T CA 2.304 64.461 62.100 0.094 0.000 1.128 319 T CB 0.710 69.626 68.868 0.081 0.000 0.984 319 T HN 0.136 8.529 8.240 0.255 0.000 0.549 320 I N 3.692 124.177 120.570 -0.143 0.000 2.498 320 I HA 0.526 4.664 4.170 -0.367 -0.189 0.290 320 I C 0.193 176.234 176.117 -0.127 0.000 1.032 320 I CA -1.210 59.932 61.300 -0.263 0.000 1.073 320 I CB 2.926 40.719 38.000 -0.344 0.000 1.251 320 I HN 0.366 8.527 8.210 -0.082 0.000 0.426 321 T N 4.733 119.228 114.554 -0.098 0.000 2.999 321 T HA 0.161 4.485 4.350 -0.043 0.000 0.247 321 T C 0.514 175.184 174.700 -0.050 0.000 1.012 321 T CA -0.205 61.866 62.100 -0.049 0.000 1.048 321 T CB 1.229 70.088 68.868 -0.014 0.000 1.020 321 T HN 0.298 8.468 8.240 -0.116 0.000 0.478 322 S N 3.935 119.599 115.700 -0.060 0.000 2.774 322 S HA 0.188 4.634 4.470 -0.039 0.000 0.297 322 S C -2.657 171.906 174.600 -0.062 0.000 1.143 322 S CA -0.013 58.162 58.200 -0.042 0.000 1.090 322 S CB 1.790 64.983 63.200 -0.011 0.000 1.019 322 S HN -0.450 7.814 8.310 -0.077 0.000 0.482 323 A N 4.796 127.570 122.820 -0.077 0.000 2.429 323 A HA 0.815 5.294 4.320 -0.098 -0.218 0.289 323 A C -1.774 175.759 177.584 -0.084 0.000 1.043 323 A CA -0.830 51.138 52.037 -0.115 0.000 0.722 323 A CB 2.554 21.429 19.000 -0.208 0.000 1.243 323 A HN 0.319 8.430 8.150 -0.066 0.000 0.415 324 K N 1.029 121.393 120.400 -0.059 0.000 2.587 324 K HA 0.422 4.816 4.320 -0.077 -0.120 0.276 324 K C -2.629 173.926 176.600 -0.074 0.000 0.956 324 K CA -1.031 55.225 56.287 -0.052 0.000 0.857 324 K CB 3.235 35.731 32.500 -0.007 0.000 1.431 324 K HN 0.290 8.516 8.250 -0.039 0.000 0.420 325 V N 1.798 121.647 119.914 -0.110 0.000 2.513 325 V HA 0.182 4.171 4.120 -0.218 0.000 0.299 325 V C -0.561 175.419 176.094 -0.191 0.000 1.035 325 V CA -1.486 60.707 62.300 -0.178 0.000 0.889 325 V CB 1.799 33.511 31.823 -0.184 0.000 0.988 325 V HN -0.064 8.353 8.190 -0.096 -0.285 0.440 326 M N 6.211 125.624 119.600 -0.312 0.000 2.217 326 M HA -0.004 4.381 4.480 -0.158 0.000 0.352 326 M C -1.039 175.062 176.300 -0.332 0.000 1.376 326 M CA -0.046 55.059 55.300 -0.326 0.000 1.107 326 M CB -0.528 31.747 32.600 -0.542 0.000 1.723 326 M HN -0.061 7.981 8.290 -0.413 0.000 0.461 327 M N 1.904 121.392 119.600 -0.187 0.000 2.464 327 M HA 0.332 4.779 4.480 -0.179 -0.075 0.308 327 M C -0.227 176.018 176.300 -0.092 0.000 1.127 327 M CA -2.654 52.560 55.300 -0.143 0.000 0.913 327 M CB 2.356 34.896 32.600 -0.099 0.000 1.689 327 M HN 0.014 8.227 8.290 -0.129 0.000 0.445 328 E N 1.225 121.380 120.200 -0.075 0.000 2.311 328 E HA 0.077 4.412 4.350 -0.025 0.000 0.198 328 E C 0.794 177.379 176.600 -0.025 0.000 1.115 328 E CA -0.898 55.481 56.400 -0.036 0.000 1.140 328 E CB -1.312 28.375 29.700 -0.022 0.000 1.204 328 E HN 0.146 8.453 8.360 -0.088 0.000 0.446 329 G N -0.658 108.124 108.800 -0.030 0.000 2.587 329 G HA2 -0.234 3.712 3.960 -0.024 0.000 0.245 329 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.245 329 G C 0.135 175.022 174.900 -0.022 0.000 0.959 329 G CA -0.300 44.787 45.100 -0.022 0.000 1.268 329 G HN -0.157 8.003 8.290 -0.040 0.106 0.448 330 G N 1.701 110.485 108.800 -0.027 0.000 2.424 330 G HA2 -0.290 3.657 3.960 -0.022 0.000 0.207 330 G HA3 -0.290 3.659 3.960 -0.019 0.000 0.207 330 G C -0.710 174.172 174.900 -0.030 0.000 1.061 330 G CA -0.473 44.612 45.100 -0.024 0.000 0.657 330 G HN 0.019 8.290 8.290 -0.032 0.000 0.508 331 R N -0.567 119.912 120.500 -0.036 0.000 2.919 331 R HA 0.420 4.737 4.340 -0.039 0.000 0.260 331 R C -1.868 174.391 176.300 -0.067 0.000 1.067 331 R CA -2.235 53.840 56.100 -0.042 0.000 1.003 331 R CB 3.180 33.462 30.300 -0.031 0.000 1.192 331 R HN -0.453 7.899 8.270 -0.035 -0.103 0.488 332 S N -0.263 115.390 115.700 -0.077 0.000 2.423 332 S HA 0.288 4.669 4.470 -0.149 0.000 0.317 332 S C 0.672 175.183 174.600 -0.148 0.000 1.065 332 S CA -0.505 57.621 58.200 -0.124 0.000 1.111 332 S CB 0.737 63.870 63.200 -0.112 0.000 0.968 332 S HN 0.118 8.392 8.310 -0.060 0.000 0.474 333 K N 7.182 127.445 120.400 -0.229 0.000 2.049 333 K HA -0.275 3.992 4.320 -0.088 0.000 0.219 333 K C 1.166 177.686 176.600 -0.135 0.000 1.056 333 K CA 2.162 58.310 56.287 -0.233 0.000 0.946 333 K CB -0.118 32.036 32.500 -0.576 0.000 0.723 333 K HN 0.139 8.237 8.250 -0.254 0.000 0.453 334 G N -3.547 105.097 108.800 -0.260 0.000 2.207 334 G HA2 -0.083 3.998 3.960 -0.054 0.000 0.193 334 G HA3 -0.083 3.937 3.960 0.101 0.000 0.193 334 G C -2.538 172.419 174.900 0.096 0.000 1.050 334 G CA -0.292 44.794 45.100 -0.022 0.000 0.780 334 G HN -0.129 7.858 8.290 -0.505 0.000 0.504 335 F N -5.955 113.903 119.950 -0.153 0.000 2.725 335 F HA 0.680 5.122 4.527 -0.326 -0.111 0.311 335 F C -2.634 172.933 175.800 -0.388 0.000 1.121 335 F CA -1.713 56.108 58.000 -0.298 0.000 0.978 335 F CB 1.197 40.031 39.000 -0.277 0.000 1.274 335 F HN -0.829 7.080 8.300 -0.652 0.000 0.440 336 G N -1.409 107.144 108.800 -0.410 0.000 2.827 336 G HA2 0.761 4.425 3.960 -0.492 0.000 0.296 336 G HA3 0.761 4.577 3.960 -0.333 -0.057 0.296 336 G C -3.113 171.366 174.900 -0.702 0.000 1.362 336 G CA -0.773 44.032 45.100 -0.492 0.000 0.809 336 G HN 0.518 8.436 8.290 -0.429 0.114 0.522 337 F N -2.996 116.939 119.950 -0.026 0.000 2.565 337 F HA 0.796 5.507 4.527 0.047 -0.157 0.313 337 F C -1.342 174.413 175.800 -0.074 0.000 1.091 337 F CA -1.366 56.639 58.000 0.010 0.000 0.915 337 F CB 4.889 43.932 39.000 0.071 0.000 1.208 337 F HN 0.321 8.583 8.300 -0.064 0.000 0.453 338 V N 0.509 120.517 119.914 0.157 0.000 2.686 338 V HA 0.625 4.833 4.120 -0.095 -0.145 0.306 338 V C -1.331 174.848 176.094 0.141 0.000 1.065 338 V CA -1.226 61.071 62.300 -0.006 0.000 0.894 338 V CB 4.088 35.757 31.823 -0.257 0.000 1.004 338 V HN 0.512 8.874 8.190 0.288 0.000 0.424 339 C N 4.675 123.988 119.300 0.021 0.000 2.493 339 C HA 0.358 5.116 4.460 0.256 -0.144 0.326 339 C C -1.043 173.933 174.990 -0.022 0.000 1.200 339 C CA -1.110 57.971 59.018 0.104 0.000 1.739 339 C CB 2.844 30.622 27.740 0.062 0.000 2.300 339 C HN 0.826 8.910 8.230 -0.088 0.094 0.500 340 F N 0.744 120.756 119.950 0.104 0.000 2.613 340 F HA 0.480 5.274 4.527 0.110 -0.201 0.342 340 F C 0.493 176.337 175.800 0.073 0.000 1.066 340 F CA -1.138 56.924 58.000 0.103 0.000 1.002 340 F CB 3.233 42.306 39.000 0.121 0.000 1.319 340 F HN 0.133 8.694 8.300 0.436 0.000 0.495 341 S N 0.246 116.111 115.700 0.275 0.000 2.377 341 S HA -0.138 4.403 4.470 0.118 0.000 0.223 341 S C -0.293 174.394 174.600 0.146 0.000 1.030 341 S CA 2.032 60.329 58.200 0.160 0.000 0.970 341 S CB 0.677 63.955 63.200 0.129 0.000 0.830 341 S HN 0.291 8.813 8.310 0.353 0.000 0.473 342 S N 0.146 115.944 115.700 0.165 0.000 2.536 342 S HA 0.515 5.038 4.470 0.090 0.000 0.287 342 S C -1.841 172.807 174.600 0.079 0.000 1.101 342 S CA -2.255 56.006 58.200 0.102 0.000 0.950 342 S CB 0.782 64.025 63.200 0.071 0.000 1.056 342 S HN -0.749 7.695 8.310 0.223 0.000 0.481 343 P HA -0.194 4.383 4.420 0.032 -0.138 0.214 343 P C 1.424 178.699 177.300 -0.042 0.000 1.169 343 P CA 2.483 65.593 63.100 0.018 0.000 0.908 343 P CB 0.350 32.063 31.700 0.022 0.000 0.791 344 E N -3.146 117.033 120.200 -0.035 0.000 2.068 344 E HA -0.487 3.822 4.350 -0.069 0.000 0.207 344 E C 2.268 178.798 176.600 -0.116 0.000 1.032 344 E CA 4.155 60.517 56.400 -0.062 0.000 0.839 344 E CB -0.603 29.077 29.700 -0.034 0.000 0.758 344 E HN 0.311 8.664 8.360 -0.012 0.000 0.457 345 E N -2.952 117.190 120.200 -0.097 0.000 2.097 345 E HA -0.358 3.922 4.350 -0.117 0.000 0.196 345 E C 2.125 178.414 176.600 -0.519 0.000 1.000 345 E CA 3.168 59.469 56.400 -0.165 0.000 0.804 345 E CB -0.627 29.081 29.700 0.013 0.000 0.740 345 E HN -0.159 8.180 8.360 -0.036 0.000 0.454 346 A N -1.144 121.339 122.820 -0.561 0.000 1.902 346 A HA -0.269 2.961 4.320 -1.817 0.000 0.217 346 A C 2.118 179.416 177.584 -0.477 0.000 1.181 346 A CA 2.970 54.530 52.037 -0.796 0.000 0.623 346 A CB -0.654 18.202 19.000 -0.241 0.000 0.818 346 A HN -0.492 7.399 8.150 -0.272 0.096 0.443 347 T N 1.097 115.483 114.554 -0.280 0.000 2.544 347 T HA -0.581 3.669 4.350 -0.166 0.000 0.264 347 T C 1.889 176.422 174.700 -0.279 0.000 1.096 347 T CA 5.210 67.184 62.100 -0.210 0.000 1.181 347 T CB -0.358 68.425 68.868 -0.141 0.000 0.864 347 T HN 0.131 8.056 8.240 -0.225 0.180 0.415 348 K N 0.761 120.985 120.400 -0.293 0.000 2.030 348 K HA -0.528 3.637 4.320 -0.258 0.000 0.222 348 K C 1.991 178.268 176.600 -0.537 0.000 1.056 348 K CA 3.179 59.265 56.287 -0.335 0.000 0.957 348 K CB -0.008 32.327 32.500 -0.276 0.000 0.727 348 K HN -0.764 7.335 8.250 -0.251 0.000 0.452 349 A N -1.680 120.675 122.820 -0.774 0.000 1.906 349 A HA -0.468 2.654 4.320 -1.998 0.000 0.222 349 A C 1.707 178.877 177.584 -0.689 0.000 1.282 349 A CA 3.334 54.708 52.037 -1.105 0.000 0.675 349 A CB -1.001 17.502 19.000 -0.828 0.000 0.838 349 A HN -0.589 7.147 8.150 -0.691 0.000 0.469 350 V N -2.122 117.542 119.914 -0.418 0.000 2.252 350 V HA -0.585 3.414 4.120 -0.201 0.000 0.255 350 V C 2.465 178.400 176.094 -0.266 0.000 1.071 350 V CA 4.231 66.375 62.300 -0.260 0.000 1.050 350 V CB -0.627 31.090 31.823 -0.176 0.000 0.654 350 V HN -0.331 7.624 8.190 -0.400 -0.005 0.448 351 T N -0.215 114.175 114.554 -0.274 0.000 2.814 351 T HA -0.265 3.983 4.350 -0.171 0.000 0.254 351 T C 0.794 175.348 174.700 -0.244 0.000 1.037 351 T CA 4.278 66.249 62.100 -0.215 0.000 1.143 351 T CB 0.091 68.857 68.868 -0.170 0.000 0.866 351 T HN -0.217 7.771 8.240 -0.294 0.076 0.431 352 E N -1.770 118.216 120.200 -0.358 0.000 2.339 352 E HA -0.231 4.010 4.350 -0.181 0.000 0.201 352 E C 0.639 177.073 176.600 -0.277 0.000 1.015 352 E CA 2.249 58.441 56.400 -0.348 0.000 0.841 352 E CB -0.092 29.236 29.700 -0.620 0.000 0.754 352 E HN 0.173 8.179 8.360 -0.417 0.104 0.508 353 M N -4.978 114.414 119.600 -0.346 0.000 2.940 353 M HA 0.143 4.572 4.480 -0.085 0.000 0.248 353 M C -0.377 175.857 176.300 -0.111 0.000 1.379 353 M CA -1.260 53.920 55.300 -0.201 0.000 1.262 353 M CB 1.435 33.847 32.600 -0.314 0.000 1.201 353 M HN 0.055 7.949 8.290 -0.420 0.144 0.553 354 N N 1.216 119.832 118.700 -0.141 0.000 2.160 354 N HA -0.424 4.449 4.740 -0.078 -0.180 0.283 354 N C 1.072 176.557 175.510 -0.043 0.000 1.363 354 N CA 2.010 55.000 53.050 -0.099 0.000 0.848 354 N CB -0.260 38.138 38.487 -0.149 0.000 1.127 354 N HN -0.200 7.954 8.380 -0.199 0.107 0.493 355 G N 3.215 112.021 108.800 0.010 0.000 2.159 355 G HA2 -0.441 3.550 3.960 0.052 0.000 0.227 355 G HA3 -0.441 3.527 3.960 0.014 0.000 0.227 355 G C -1.037 173.878 174.900 0.026 0.000 0.986 355 G CA -0.003 45.113 45.100 0.027 0.000 0.651 355 G HN 0.038 8.347 8.290 0.032 0.000 0.523 356 R N 1.079 121.595 120.500 0.027 0.000 2.207 356 R HA 0.349 4.708 4.340 0.031 0.000 0.334 356 R C -1.111 175.218 176.300 0.048 0.000 1.013 356 R CA -2.159 53.963 56.100 0.035 0.000 0.858 356 R CB 0.373 30.697 30.300 0.040 0.000 1.094 356 R HN 0.042 8.280 8.270 0.022 0.045 0.457 357 I N 6.240 126.835 120.570 0.042 0.000 2.428 357 I HA -0.062 4.137 4.170 0.047 0.000 0.289 357 I C -0.200 175.942 176.117 0.041 0.000 1.019 357 I CA -0.366 60.959 61.300 0.042 0.000 1.351 357 I CB 0.205 38.225 38.000 0.034 0.000 1.412 357 I HN 0.582 8.814 8.210 0.036 0.000 0.513 358 V N 7.174 127.114 119.914 0.042 0.000 3.159 358 V HA -0.001 4.140 4.120 0.036 0.000 0.234 358 V C -0.483 175.628 176.094 0.030 0.000 1.313 358 V CA 1.483 63.806 62.300 0.039 0.000 1.271 358 V CB 1.220 33.073 31.823 0.049 0.000 1.053 358 V HN 0.714 8.930 8.190 0.044 0.000 0.476 359 A N 0.107 122.944 122.820 0.029 0.000 2.083 359 A HA 0.007 4.338 4.320 0.019 0.000 0.209 359 A C -0.143 177.453 177.584 0.020 0.000 1.969 359 A CA 2.105 54.155 52.037 0.022 0.000 0.933 359 A CB 0.440 19.452 19.000 0.019 0.000 1.304 359 A HN 0.049 8.219 8.150 0.034 0.000 0.621 360 T N -2.195 112.372 114.554 0.022 0.000 3.250 360 T HA -0.051 4.310 4.350 0.019 0.000 0.265 360 T C -0.863 173.852 174.700 0.026 0.000 0.973 360 T CA 0.622 62.734 62.100 0.021 0.000 1.040 360 T CB 0.427 69.305 68.868 0.017 0.000 1.167 360 T HN -0.185 8.070 8.240 0.025 0.000 0.471 361 K N 2.888 123.307 120.400 0.031 0.000 2.166 361 K HA 0.575 4.916 4.320 0.036 0.000 0.245 361 K C -2.504 174.127 176.600 0.052 0.000 0.967 361 K CA -3.752 52.559 56.287 0.039 0.000 0.863 361 K CB 0.087 32.609 32.500 0.037 0.000 1.107 361 K HN -0.306 7.962 8.250 0.030 0.000 0.436 362 P HA 0.055 4.692 4.420 0.067 -0.177 0.280 362 P C -0.712 176.653 177.300 0.108 0.000 1.244 362 P CA -0.798 62.350 63.100 0.079 0.000 0.784 362 P CB 0.749 32.499 31.700 0.083 0.000 0.913 363 L N 3.384 124.668 121.223 0.102 0.000 2.600 363 L HA -0.182 4.233 4.340 0.125 0.000 0.278 363 L C -0.160 176.795 176.870 0.142 0.000 1.139 363 L CA -0.391 54.523 54.840 0.123 0.000 0.933 363 L CB -0.829 41.307 42.059 0.129 0.000 1.266 363 L HN -0.213 8.069 8.230 0.085 0.000 0.471 364 Y N 8.133 128.459 120.300 0.044 0.000 2.730 364 Y HA -0.155 4.428 4.550 0.055 0.000 0.357 364 Y C -1.332 174.611 175.900 0.072 0.000 1.167 364 Y CA 0.296 58.431 58.100 0.058 0.000 1.579 364 Y CB -0.723 37.783 38.460 0.076 0.000 1.262 364 Y HN -0.263 8.177 8.280 0.266 0.000 0.510 365 V N 7.952 127.746 119.914 -0.201 0.000 2.427 365 V HA 0.393 4.681 4.120 -0.005 -0.171 0.286 365 V C -1.326 174.627 176.094 -0.235 0.000 1.034 365 V CA -1.336 60.892 62.300 -0.119 0.000 0.893 365 V CB 1.499 33.291 31.823 -0.052 0.000 0.982 365 V HN -0.451 7.614 8.190 -0.208 0.000 0.452 366 A N 6.090 128.882 122.820 -0.046 0.000 2.589 366 A HA 0.368 4.633 4.320 -0.091 0.000 0.296 366 A C -2.406 175.250 177.584 0.120 0.000 1.062 366 A CA -0.991 51.029 52.037 -0.027 0.000 0.686 366 A CB 3.361 22.308 19.000 -0.088 0.000 1.282 366 A HN 0.294 8.505 8.150 0.102 0.000 0.404 367 L N 0.418 121.683 121.223 0.070 0.000 2.490 367 L HA -0.102 4.320 4.340 0.135 0.000 0.274 367 L C 0.630 177.573 176.870 0.121 0.000 1.201 367 L CA 0.479 55.380 54.840 0.101 0.000 0.869 367 L CB 0.456 42.547 42.059 0.054 0.000 1.123 367 L HN 0.368 8.608 8.230 0.017 0.000 0.484 368 A N 3.740 126.654 122.820 0.156 0.000 2.774 368 A HA 0.099 4.475 4.320 0.093 0.000 0.326 368 A C -0.737 176.884 177.584 0.062 0.000 1.478 368 A CA -1.002 51.111 52.037 0.128 0.000 1.099 368 A CB -0.799 18.326 19.000 0.208 0.000 1.148 368 A HN -0.022 8.233 8.150 0.175 0.000 0.519 369 Q N 2.970 122.790 119.800 0.034 0.000 2.065 369 Q HA -0.405 3.951 4.340 0.027 0.000 0.213 369 Q C -0.174 175.824 176.000 -0.003 0.000 1.012 369 Q CA 2.646 58.459 55.803 0.015 0.000 0.876 369 Q CB 0.228 28.967 28.738 0.002 0.000 0.954 369 Q HN 0.046 8.334 8.270 0.030 0.000 0.413 370 R N -1.771 118.721 120.500 -0.014 0.000 2.732 370 R HA 0.099 4.420 4.340 -0.033 0.000 0.278 370 R C -1.111 175.167 176.300 -0.035 0.000 0.976 370 R CA -0.678 55.404 56.100 -0.029 0.000 0.963 370 R CB 1.256 31.535 30.300 -0.035 0.000 1.150 370 R HN -0.151 8.111 8.270 -0.014 0.000 0.478 371 K N 2.688 123.055 120.400 -0.056 0.000 2.235 371 K HA 0.130 4.375 4.320 -0.125 0.000 0.266 371 K C -0.652 175.894 176.600 -0.091 0.000 0.980 371 K CA -0.463 55.764 56.287 -0.100 0.000 0.849 371 K CB 1.070 33.502 32.500 -0.114 0.000 1.098 371 K HN 0.270 8.490 8.250 -0.051 0.000 0.445 372 E N 5.649 125.788 120.200 -0.102 0.000 2.055 372 E HA 0.141 4.465 4.350 -0.043 0.000 0.274 372 E C -0.722 175.840 176.600 -0.062 0.000 0.949 372 E CA -0.434 55.933 56.400 -0.054 0.000 0.775 372 E CB 0.318 30.015 29.700 -0.006 0.000 1.097 372 E HN 0.453 8.728 8.360 -0.142 0.000 0.404 373 E N 5.506 125.678 120.200 -0.047 0.000 2.546 373 E HA 0.087 4.415 4.350 -0.036 0.000 0.227 373 E C -1.025 175.569 176.600 -0.010 0.000 1.009 373 E CA -0.217 56.161 56.400 -0.036 0.000 0.813 373 E CB 0.380 30.052 29.700 -0.047 0.000 1.269 373 E HN 0.389 8.724 8.360 -0.041 0.000 0.432 374 R N 5.495 126.000 120.500 0.009 0.000 2.402 374 R HA 0.202 4.546 4.340 0.007 0.000 0.290 374 R C -0.738 175.577 176.300 0.025 0.000 1.321 374 R CA -0.397 55.712 56.100 0.015 0.000 1.283 374 R CB 0.284 30.595 30.300 0.020 0.000 1.111 374 R HN 0.287 8.569 8.270 0.020 0.000 0.578 375 Q N 5.201 125.012 119.800 0.018 0.000 2.301 375 Q HA -0.097 4.261 4.340 0.030 0.000 0.262 375 Q C -0.556 175.457 176.000 0.021 0.000 1.168 375 Q CA 0.650 56.467 55.803 0.022 0.000 0.908 375 Q CB -0.064 28.683 28.738 0.014 0.000 1.348 375 Q HN 0.418 8.695 8.270 0.011 0.000 0.441 376 S N 2.567 118.284 115.700 0.027 0.000 2.636 376 S HA 0.474 4.955 4.470 0.019 0.000 0.268 376 S C -1.602 173.016 174.600 0.029 0.000 1.159 376 S CA -0.317 57.897 58.200 0.024 0.000 0.815 376 S CB 1.065 64.278 63.200 0.021 0.000 1.130 376 S HN 0.087 8.418 8.310 0.035 0.000 0.471 377 G N 0.664 109.478 108.800 0.024 0.000 2.519 377 G HA2 0.102 4.081 3.960 0.031 0.000 0.292 377 G HA3 0.102 4.077 3.960 0.025 0.000 0.292 377 G C -3.075 171.838 174.900 0.020 0.000 1.507 377 G CA 0.052 45.167 45.100 0.026 0.000 0.806 377 G HN 0.040 8.342 8.290 0.020 0.000 0.523 378 P HA 0.215 4.644 4.420 0.015 0.000 0.277 378 P C -0.886 176.423 177.300 0.014 0.000 1.354 378 P CA -0.537 62.573 63.100 0.017 0.000 0.891 378 P CB 0.435 32.146 31.700 0.018 0.000 1.058 379 S N 5.230 120.937 115.700 0.011 0.000 2.671 379 S HA -0.096 4.379 4.470 0.009 0.000 0.331 379 S C -0.481 174.124 174.600 0.008 0.000 1.182 379 S CA 0.667 58.873 58.200 0.009 0.000 1.276 379 S CB -0.623 62.581 63.200 0.008 0.000 1.360 379 S HN 0.190 8.507 8.310 0.011 0.000 0.563 380 S N 2.943 118.648 115.700 0.009 0.000 2.587 380 S HA 0.337 4.811 4.470 0.006 0.000 0.269 380 S C -1.368 173.236 174.600 0.007 0.000 1.154 380 S CA -0.232 57.972 58.200 0.008 0.000 0.824 380 S CB 1.426 64.631 63.200 0.008 0.000 1.118 380 S HN -0.178 8.137 8.310 0.009 0.000 0.462 381 G N 0.000 108.803 108.800 0.006 0.000 5.446 381 G HA2 0.000 nan 3.960 nan 0.000 0.244 381 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 381 G CA 0.000 45.103 45.100 0.005 0.000 0.502 381 G HN 0.000 8.293 8.290 0.006 0.000 0.925