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 2fq3_1_A DATA FIRST_RESID 311 DATA SEQUENCE SKWFNLEKIH SIEVQSLPEF FTNRIPSKTP EVYMRYRNFM VNSYRLNPNE DATA SEQUENCE YFSVTTARRN VSGDAAALFR LHKFLTKWGL INYQV 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 311 S HA 0.000 nan 4.470 nan 0.000 0.327 311 S C 0.000 174.458 174.600 -0.236 0.000 1.055 311 S CA 0.000 58.074 58.200 -0.210 0.000 1.107 311 S CB 0.000 62.931 63.200 -0.449 0.000 0.593 312 K N 1.293 121.666 120.400 -0.045 0.000 2.211 312 K HA -0.116 4.204 4.320 0.001 0.000 0.204 312 K C 2.007 178.623 176.600 0.027 0.000 1.047 312 K CA 1.841 58.126 56.287 -0.003 0.000 0.935 312 K CB -0.081 32.456 32.500 0.061 0.000 0.728 312 K HN 0.840 nan 8.250 nan 0.000 0.452 313 W N 0.815 122.129 121.300 0.023 0.000 2.425 313 W HA 0.003 4.664 4.660 0.001 0.000 0.277 313 W C 0.330 176.877 176.519 0.046 0.000 1.231 313 W CA -0.292 57.048 57.345 -0.009 0.000 1.248 313 W CB -0.796 28.536 29.460 -0.214 0.000 1.117 313 W HN -0.177 nan 8.180 nan 0.000 0.568 314 F N 3.878 123.274 119.950 -0.923 0.000 2.384 314 F HA 0.402 4.930 4.527 0.001 0.000 0.338 314 F C -0.221 175.370 175.800 -0.348 0.000 1.103 314 F CA -0.604 56.875 58.000 -0.869 0.000 1.157 314 F CB 0.618 38.854 39.000 -1.274 0.000 1.167 314 F HN -0.226 nan 8.300 nan 0.000 0.529 315 N N 6.155 124.126 118.700 -1.215 0.000 2.425 315 N HA 0.169 4.909 4.740 0.001 0.000 0.289 315 N C 0.267 175.172 175.510 -1.008 0.000 1.074 315 N CA -0.408 52.146 53.050 -0.826 0.000 0.905 315 N CB 1.559 39.831 38.487 -0.359 0.000 1.586 315 N HN 0.818 nan 8.380 nan 0.000 0.490 316 L N 1.565 122.362 121.223 -0.709 0.000 2.261 316 L HA -0.083 4.257 4.340 0.001 0.000 0.216 316 L C 1.329 178.063 176.870 -0.226 0.000 1.114 316 L CA 1.044 55.654 54.840 -0.384 0.000 0.777 316 L CB 0.064 42.037 42.059 -0.143 0.000 0.910 316 L HN 0.498 nan 8.230 nan 0.000 0.440 317 E N -0.088 119.988 120.200 -0.206 0.000 2.474 317 E HA 0.147 4.497 4.350 0.001 0.000 0.195 317 E C 0.115 176.662 176.600 -0.088 0.000 1.039 317 E CA 0.288 56.620 56.400 -0.114 0.000 0.881 317 E CB 0.490 30.137 29.700 -0.088 0.000 0.970 317 E HN 0.477 nan 8.360 nan 0.000 0.486 318 K N 0.119 120.446 120.400 -0.123 0.000 2.409 318 K HA 0.620 4.941 4.320 0.001 0.000 0.252 318 K C -0.405 176.205 176.600 0.018 0.000 1.036 318 K CA -0.778 55.481 56.287 -0.047 0.000 0.871 318 K CB 2.159 34.628 32.500 -0.050 0.000 1.374 318 K HN -0.179 nan 8.250 nan 0.000 0.459 319 I N 1.368 121.987 120.570 0.082 0.000 2.447 319 I HA 0.205 4.375 4.170 0.001 0.000 0.287 319 I C -0.411 175.773 176.117 0.111 0.000 1.023 319 I CA -0.778 60.620 61.300 0.164 0.000 1.083 319 I CB 1.536 39.642 38.000 0.176 0.000 1.245 319 I HN 0.522 nan 8.210 nan 0.000 0.434 320 H N 4.150 123.296 119.070 0.127 0.000 2.505 320 H HA 0.282 4.839 4.556 0.001 0.000 0.355 320 H C 0.719 175.997 175.328 -0.084 0.000 1.179 320 H CA 0.067 56.176 56.048 0.101 0.000 1.343 320 H CB 1.877 31.868 29.762 0.382 0.000 1.501 320 H HN 0.612 nan 8.280 nan 0.000 0.569 321 S N 3.170 118.676 115.700 -0.322 0.000 2.400 321 S HA -0.140 4.330 4.470 0.001 0.000 0.232 321 S C 2.315 176.835 174.600 -0.134 0.000 1.025 321 S CA 1.109 59.165 58.200 -0.240 0.000 0.993 321 S CB -0.104 62.930 63.200 -0.276 0.000 0.808 321 S HN 0.573 nan 8.310 nan 0.000 0.478 322 I N 1.514 122.120 120.570 0.060 0.000 2.208 322 I HA -0.246 3.924 4.170 0.001 0.000 0.245 322 I C 2.462 178.393 176.117 -0.309 0.000 1.097 322 I CA 1.382 62.496 61.300 -0.310 0.000 1.363 322 I CB -0.394 37.057 38.000 -0.914 0.000 1.051 322 I HN 0.382 nan 8.210 nan 0.000 0.413 323 E N 0.131 120.217 120.200 -0.190 0.000 2.072 323 E HA -0.153 4.198 4.350 0.001 0.000 0.191 323 E C 2.313 178.588 176.600 -0.542 0.000 0.985 323 E CA 1.173 57.349 56.400 -0.373 0.000 0.801 323 E CB -0.106 29.561 29.700 -0.055 0.000 0.750 323 E HN 0.284 nan 8.360 nan 0.000 0.452 324 V N 1.761 121.265 119.914 -0.684 0.000 2.407 324 V HA -0.289 3.831 4.120 0.001 0.000 0.248 324 V C 2.216 178.064 176.094 -0.409 0.000 1.055 324 V CA 1.909 63.621 62.300 -0.979 0.000 1.049 324 V CB -0.526 30.764 31.823 -0.889 0.000 0.662 324 V HN 0.267 nan 8.190 nan 0.000 0.455 325 Q N -0.491 119.140 119.800 -0.281 0.000 2.123 325 Q HA -0.104 4.236 4.340 0.001 0.000 0.199 325 Q C 2.444 178.396 176.000 -0.080 0.000 0.966 325 Q CA 1.684 57.403 55.803 -0.139 0.000 0.845 325 Q CB -0.189 28.486 28.738 -0.104 0.000 0.907 325 Q HN 0.574 nan 8.270 nan 0.000 0.439 326 S N 0.502 116.123 115.700 -0.132 0.000 2.414 326 S HA 0.060 4.530 4.470 0.001 0.000 0.227 326 S C 0.917 175.486 174.600 -0.051 0.000 1.022 326 S CA 0.665 58.834 58.200 -0.051 0.000 0.958 326 S CB 0.256 63.426 63.200 -0.050 0.000 0.797 326 S HN 0.212 nan 8.310 nan 0.000 0.493 327 L N 2.253 123.417 121.223 -0.100 0.000 2.637 327 L HA 0.269 4.609 4.340 0.001 0.000 0.241 327 L C -1.895 175.099 176.870 0.206 0.000 1.398 327 L CA -1.334 53.547 54.840 0.068 0.000 0.895 327 L CB 1.368 43.488 42.059 0.101 0.000 1.183 327 L HN 0.014 nan 8.230 nan 0.000 0.497 328 P HA -0.232 nan 4.420 nan 0.000 0.221 328 P C 1.077 178.425 177.300 0.081 0.000 1.145 328 P CA 1.240 64.439 63.100 0.164 0.000 0.795 328 P CB 0.242 31.983 31.700 0.069 0.000 0.775 329 E N -0.438 119.725 120.200 -0.062 0.000 2.267 329 E HA -0.170 4.180 4.350 0.001 0.000 0.197 329 E C 1.016 177.355 176.600 -0.434 0.000 0.998 329 E CA 0.917 57.159 56.400 -0.264 0.000 0.830 329 E CB -0.903 28.562 29.700 -0.391 0.000 0.751 329 E HN 0.237 nan 8.360 nan 0.000 0.491 330 F N -0.476 119.306 119.950 -0.280 0.000 2.749 330 F HA 0.238 4.765 4.527 0.000 0.000 0.300 330 F C 0.377 175.624 175.800 -0.922 0.000 1.103 330 F CA -0.051 57.577 58.000 -0.621 0.000 1.342 330 F CB 0.442 38.901 39.000 -0.902 0.000 1.098 330 F HN -0.080 nan 8.300 nan 0.000 0.586 331 F N -0.539 119.438 119.950 0.045 0.000 2.879 331 F HA 0.203 4.730 4.527 0.001 0.000 0.354 331 F C 1.510 177.302 175.800 -0.013 0.000 1.291 331 F CA -0.453 57.548 58.000 0.002 0.000 1.238 331 F CB -0.507 38.466 39.000 -0.045 0.000 1.005 331 F HN -0.137 nan 8.300 nan 0.000 0.508 332 T N -4.205 110.381 114.554 0.053 0.000 3.037 332 T HA 0.093 4.443 4.350 0.001 0.000 0.252 332 T C 0.985 175.702 174.700 0.029 0.000 1.073 332 T CA 0.723 62.844 62.100 0.035 0.000 1.091 332 T CB -0.415 68.450 68.868 -0.005 0.000 0.935 332 T HN 0.387 nan 8.240 nan 0.000 0.488 333 N N 1.083 119.799 118.700 0.027 0.000 2.828 333 N HA -0.203 4.537 4.740 0.001 0.000 0.248 333 N C 0.806 176.322 175.510 0.010 0.000 1.044 333 N CA 1.063 54.127 53.050 0.023 0.000 0.851 333 N CB -0.729 37.776 38.487 0.031 0.000 1.136 333 N HN 0.764 nan 8.380 nan 0.000 0.572 334 R N -0.047 120.454 120.500 0.001 0.000 2.549 334 R HA 0.366 4.706 4.340 0.001 0.000 0.361 334 R C -0.546 175.748 176.300 -0.010 0.000 0.969 334 R CA -0.221 55.877 56.100 -0.003 0.000 1.158 334 R CB 0.314 30.613 30.300 -0.003 0.000 1.456 334 R HN 0.145 nan 8.270 nan 0.000 0.540 335 I N 2.223 122.783 120.570 -0.016 0.000 2.495 335 I HA 0.328 4.498 4.170 0.001 0.000 0.277 335 I C -1.974 174.136 176.117 -0.011 0.000 1.045 335 I CA -2.636 58.652 61.300 -0.021 0.000 1.135 335 I CB 2.269 40.242 38.000 -0.044 0.000 1.241 335 I HN -0.207 nan 8.210 nan 0.000 0.469 336 P HA -0.230 nan 4.420 nan 0.000 0.218 336 P C 1.500 178.807 177.300 0.012 0.000 1.152 336 P CA 1.462 64.564 63.100 0.004 0.000 0.857 336 P CB 0.195 31.898 31.700 0.005 0.000 0.787 337 S N -2.458 113.252 115.700 0.018 0.000 2.527 337 S HA 0.056 4.527 4.470 0.001 0.000 0.222 337 S C 0.774 175.418 174.600 0.073 0.000 0.985 337 S CA 0.351 58.576 58.200 0.041 0.000 0.921 337 S CB -0.397 62.830 63.200 0.046 0.000 0.772 337 S HN 0.098 nan 8.310 nan 0.000 0.529 338 K N 2.695 123.124 120.400 0.048 0.000 2.527 338 K HA 0.360 4.680 4.320 0.001 0.000 0.240 338 K C -0.710 175.933 176.600 0.072 0.000 0.989 338 K CA -0.195 56.154 56.287 0.103 0.000 0.985 338 K CB 1.562 33.993 32.500 -0.116 0.000 1.221 338 K HN 0.464 nan 8.250 nan 0.000 0.458 339 T N -1.466 113.143 114.554 0.092 0.000 2.888 339 T HA 0.382 4.732 4.350 0.001 0.000 0.288 339 T C -2.325 172.329 174.700 -0.077 0.000 1.063 339 T CA -2.114 59.977 62.100 -0.016 0.000 1.010 339 T CB 1.887 70.750 68.868 -0.007 0.000 1.214 339 T HN -0.057 nan 8.240 nan 0.000 0.533 340 P HA -0.021 nan 4.420 nan 0.000 0.218 340 P C 1.082 178.403 177.300 0.036 0.000 1.148 340 P CA 1.031 64.130 63.100 -0.001 0.000 0.822 340 P CB 0.067 31.866 31.700 0.165 0.000 0.784 341 E N -0.843 119.353 120.200 -0.007 0.000 2.077 341 E HA -0.114 4.236 4.350 0.001 0.000 0.193 341 E C 2.016 178.540 176.600 -0.126 0.000 0.989 341 E CA 0.927 57.302 56.400 -0.041 0.000 0.800 341 E CB -1.299 28.380 29.700 -0.036 0.000 0.746 341 E HN 0.016 nan 8.360 nan 0.000 0.452 342 V N 0.402 120.224 119.914 -0.154 0.000 2.358 342 V HA -0.266 3.855 4.120 0.001 0.000 0.246 342 V C 2.007 177.793 176.094 -0.512 0.000 1.047 342 V CA 1.908 64.009 62.300 -0.331 0.000 1.035 342 V CB -0.565 31.158 31.823 -0.167 0.000 0.658 342 V HN 0.341 nan 8.190 nan 0.000 0.452 343 Y N 0.334 120.301 120.300 -0.555 0.000 2.128 343 Y HA -0.323 4.228 4.550 0.001 0.000 0.284 343 Y C 2.517 178.208 175.900 -0.349 0.000 1.154 343 Y CA 2.226 59.858 58.100 -0.781 0.000 1.149 343 Y CB -0.208 37.743 38.460 -0.848 0.000 0.976 343 Y HN 0.151 nan 8.280 nan 0.000 0.505 344 M N -0.503 118.917 119.600 -0.300 0.000 2.159 344 M HA -0.211 4.269 4.480 0.001 0.000 0.263 344 M C 2.194 178.366 176.300 -0.214 0.000 1.063 344 M CA 1.624 56.776 55.300 -0.247 0.000 1.110 344 M CB -0.229 32.340 32.600 -0.053 0.000 1.374 344 M HN 0.137 nan 8.290 nan 0.000 0.411 345 R N -0.336 120.022 120.500 -0.238 0.000 2.070 345 R HA -0.147 4.193 4.340 0.001 0.000 0.233 345 R C 1.917 178.195 176.300 -0.038 0.000 1.137 345 R CA 1.848 57.848 56.100 -0.166 0.000 0.945 345 R CB -0.754 29.382 30.300 -0.273 0.000 0.845 345 R HN 0.317 nan 8.270 nan 0.000 0.430 346 Y N 0.208 120.447 120.300 -0.102 0.000 2.145 346 Y HA -0.102 4.449 4.550 0.001 0.000 0.286 346 Y C 2.387 178.267 175.900 -0.034 0.000 1.145 346 Y CA 1.117 59.195 58.100 -0.038 0.000 1.148 346 Y CB -0.702 37.721 38.460 -0.060 0.000 0.981 346 Y HN 0.069 nan 8.280 nan 0.000 0.507 347 R N 0.770 121.215 120.500 -0.091 0.000 2.080 347 R HA -0.191 4.149 4.340 0.001 0.000 0.236 347 R C 1.827 178.118 176.300 -0.015 0.000 1.137 347 R CA 2.016 58.027 56.100 -0.148 0.000 0.943 347 R CB -0.524 29.477 30.300 -0.499 0.000 0.846 347 R HN 0.491 nan 8.270 nan 0.000 0.431 348 N N -0.534 118.165 118.700 -0.001 0.000 2.166 348 N HA -0.198 4.543 4.740 0.001 0.000 0.186 348 N C 1.701 177.228 175.510 0.028 0.000 1.019 348 N CA 1.156 54.229 53.050 0.038 0.000 0.856 348 N CB -0.205 38.299 38.487 0.028 0.000 0.993 348 N HN 0.159 nan 8.380 nan 0.000 0.426 349 F N 1.914 121.852 119.950 -0.020 0.000 2.134 349 F HA -0.101 4.426 4.527 0.000 0.000 0.299 349 F C 2.265 177.996 175.800 -0.116 0.000 1.097 349 F CA 1.338 59.329 58.000 -0.015 0.000 1.264 349 F CB -0.137 38.905 39.000 0.071 0.000 1.001 349 F HN -0.042 nan 8.300 nan 0.000 0.479 350 M N -0.768 118.781 119.600 -0.085 0.000 2.099 350 M HA -0.193 4.288 4.480 0.001 0.000 0.262 350 M C 2.078 178.009 176.300 -0.615 0.000 1.067 350 M CA 1.554 56.586 55.300 -0.447 0.000 1.124 350 M CB -0.701 31.891 32.600 -0.014 0.000 1.353 350 M HN 0.037 nan 8.290 nan 0.000 0.410 351 V N 1.013 120.746 119.914 -0.300 0.000 2.295 351 V HA -0.279 3.841 4.120 0.001 0.000 0.246 351 V C 1.711 177.677 176.094 -0.213 0.000 1.049 351 V CA 2.123 64.295 62.300 -0.213 0.000 1.024 351 V CB -1.047 30.717 31.823 -0.097 0.000 0.648 351 V HN 0.529 nan 8.190 nan 0.000 0.447 352 N N -0.129 118.429 118.700 -0.236 0.000 2.120 352 N HA -0.159 4.581 4.740 0.001 0.000 0.188 352 N C 2.018 177.314 175.510 -0.356 0.000 1.024 352 N CA 1.453 54.363 53.050 -0.235 0.000 0.852 352 N CB -0.169 38.199 38.487 -0.198 0.000 1.003 352 N HN 0.338 nan 8.380 nan 0.000 0.424 353 S N 0.106 115.449 115.700 -0.596 0.000 2.356 353 S HA -0.171 4.300 4.470 0.001 0.000 0.223 353 S C 1.695 176.019 174.600 -0.460 0.000 1.032 353 S CA 0.872 58.702 58.200 -0.617 0.000 1.005 353 S CB -0.408 62.228 63.200 -0.940 0.000 0.867 353 S HN 0.426 nan 8.310 nan 0.000 0.449 354 Y N 2.324 122.240 120.300 -0.639 0.000 2.181 354 Y HA -0.103 4.447 4.550 0.001 0.000 0.288 354 Y C 2.325 178.052 175.900 -0.288 0.000 1.146 354 Y CA 1.449 59.296 58.100 -0.422 0.000 1.164 354 Y CB -0.112 38.074 38.460 -0.457 0.000 0.982 354 Y HN 0.061 nan 8.280 nan 0.000 0.515 355 R N 0.046 120.332 120.500 -0.356 0.000 2.193 355 R HA -0.146 4.195 4.340 0.001 0.000 0.229 355 R C 2.151 178.272 176.300 -0.299 0.000 1.110 355 R CA 1.318 57.238 56.100 -0.300 0.000 0.988 355 R CB -0.338 29.905 30.300 -0.096 0.000 0.871 355 R HN 0.432 nan 8.270 nan 0.000 0.458 356 L N 0.287 121.339 121.223 -0.284 0.000 2.093 356 L HA -0.094 4.246 4.340 0.001 0.000 0.208 356 L C 0.318 177.055 176.870 -0.221 0.000 1.085 356 L CA 1.007 55.722 54.840 -0.208 0.000 0.755 356 L CB 0.014 41.970 42.059 -0.170 0.000 0.904 356 L HN 0.203 nan 8.230 nan 0.000 0.435 357 N N -1.093 117.420 118.700 -0.313 0.000 2.726 357 N HA 0.168 4.908 4.740 0.001 0.000 0.253 357 N C -2.145 173.078 175.510 -0.478 0.000 1.530 357 N CA -0.786 52.097 53.050 -0.279 0.000 0.772 357 N CB 1.325 39.722 38.487 -0.149 0.000 1.220 357 N HN -0.104 nan 8.380 nan 0.000 0.508 358 P HA -0.137 nan 4.420 nan 0.000 0.221 358 P C 0.986 178.085 177.300 -0.335 0.000 1.145 358 P CA 1.295 63.860 63.100 -0.892 0.000 0.795 358 P CB 0.201 31.583 31.700 -0.529 0.000 0.775 359 N N -1.023 117.569 118.700 -0.179 0.000 2.459 359 N HA -0.091 4.649 4.740 0.001 0.000 0.181 359 N C 0.385 175.909 175.510 0.023 0.000 1.046 359 N CA 0.573 53.597 53.050 -0.043 0.000 0.904 359 N CB -0.519 37.946 38.487 -0.036 0.000 0.964 359 N HN 0.157 nan 8.380 nan 0.000 0.444 360 E N -0.651 119.556 120.200 0.011 0.000 2.214 360 E HA 0.123 4.473 4.350 0.001 0.000 0.274 360 E C -1.447 175.292 176.600 0.231 0.000 0.977 360 E CA -0.995 55.468 56.400 0.106 0.000 0.827 360 E CB 1.198 30.941 29.700 0.071 0.000 1.130 360 E HN 0.206 nan 8.360 nan 0.000 0.394 361 Y N 2.608 122.997 120.300 0.148 0.000 2.393 361 Y HA 0.143 4.693 4.550 0.000 0.000 0.338 361 Y C -0.850 175.188 175.900 0.231 0.000 1.029 361 Y CA -0.534 57.677 58.100 0.184 0.000 1.239 361 Y CB 0.208 38.730 38.460 0.104 0.000 1.170 361 Y HN 0.433 nan 8.280 nan 0.000 0.515 362 F N 7.154 126.968 119.950 -0.227 0.000 2.444 362 F HA 0.330 4.857 4.527 0.001 0.000 0.360 362 F C 0.133 175.918 175.800 -0.025 0.000 1.106 362 F CA -0.564 57.402 58.000 -0.057 0.000 1.170 362 F CB 0.148 39.139 39.000 -0.015 0.000 1.113 362 F HN 0.516 nan 8.300 nan 0.000 0.521 363 S N 4.032 119.516 115.700 -0.361 0.000 2.687 363 S HA 0.388 4.859 4.470 0.001 0.000 0.283 363 S C 0.794 175.112 174.600 -0.470 0.000 1.170 363 S CA -0.689 57.419 58.200 -0.154 0.000 1.008 363 S CB 1.569 64.776 63.200 0.012 0.000 1.026 363 S HN 0.479 nan 8.310 nan 0.000 0.541 364 V N 1.578 121.220 119.914 -0.452 0.000 2.427 364 V HA -0.144 3.977 4.120 0.001 0.000 0.248 364 V C 2.713 178.699 176.094 -0.179 0.000 1.051 364 V CA 2.434 64.512 62.300 -0.370 0.000 1.048 364 V CB -1.467 30.214 31.823 -0.237 0.000 0.666 364 V HN 1.043 nan 8.190 nan 0.000 0.456 365 T N -0.494 113.974 114.554 -0.142 0.000 2.746 365 T HA -0.196 4.154 4.350 0.001 0.000 0.267 365 T C 1.973 176.618 174.700 -0.091 0.000 1.039 365 T CA 2.122 64.170 62.100 -0.087 0.000 1.142 365 T CB -0.348 68.484 68.868 -0.059 0.000 0.866 365 T HN 0.535 nan 8.240 nan 0.000 0.444 366 T N 1.893 116.349 114.554 -0.163 0.000 2.746 366 T HA -0.015 4.335 4.350 0.001 0.000 0.267 366 T C 2.384 177.064 174.700 -0.033 0.000 1.039 366 T CA 1.128 63.154 62.100 -0.124 0.000 1.142 366 T CB -0.540 68.186 68.868 -0.237 0.000 0.866 366 T HN 0.426 nan 8.240 nan 0.000 0.444 367 A N 2.116 124.857 122.820 -0.132 0.000 1.883 367 A HA -0.166 4.154 4.320 0.001 0.000 0.217 367 A C 2.375 180.015 177.584 0.095 0.000 1.186 367 A CA 1.501 53.649 52.037 0.185 0.000 0.624 367 A CB -0.512 18.622 19.000 0.223 0.000 0.822 367 A HN 0.433 nan 8.150 nan 0.000 0.444 368 R N -1.127 119.380 120.500 0.013 0.000 2.120 368 R HA -0.095 4.246 4.340 0.001 0.000 0.234 368 R C 2.450 178.742 176.300 -0.013 0.000 1.123 368 R CA 1.412 57.504 56.100 -0.013 0.000 0.975 368 R CB -0.297 29.991 30.300 -0.019 0.000 0.866 368 R HN 0.577 nan 8.270 nan 0.000 0.446 369 R N 0.868 121.370 120.500 0.003 0.000 2.115 369 R HA -0.025 4.315 4.340 0.001 0.000 0.226 369 R C 1.261 177.570 176.300 0.015 0.000 1.100 369 R CA 1.348 57.453 56.100 0.009 0.000 0.980 369 R CB 0.064 30.375 30.300 0.018 0.000 0.875 369 R HN 0.329 nan 8.270 nan 0.000 0.445 370 N N -1.141 117.580 118.700 0.035 0.000 2.415 370 N HA 0.048 4.788 4.740 0.001 0.000 0.174 370 N C -0.709 174.656 175.510 -0.241 0.000 1.048 370 N CA -0.063 52.982 53.050 -0.009 0.000 0.895 370 N CB 1.059 39.683 38.487 0.228 0.000 1.036 370 N HN -0.099 nan 8.380 nan 0.000 0.449 371 V N 0.761 120.536 119.914 -0.231 0.000 2.495 371 V HA 0.209 4.329 4.120 0.001 0.000 0.298 371 V C -0.230 175.792 176.094 -0.119 0.000 1.031 371 V CA -0.740 61.400 62.300 -0.265 0.000 0.871 371 V CB 1.734 33.393 31.823 -0.272 0.000 0.988 371 V HN -0.029 nan 8.190 nan 0.000 0.432 372 S N 3.378 119.046 115.700 -0.053 0.000 2.439 372 S HA 0.761 5.232 4.470 0.001 0.000 0.282 372 S C 0.143 174.759 174.600 0.026 0.000 1.170 372 S CA 0.395 58.589 58.200 -0.009 0.000 1.054 372 S CB 0.012 63.223 63.200 0.018 0.000 0.956 372 S HN 1.305 nan 8.310 nan 0.000 0.490 373 G N 3.259 112.031 108.800 -0.046 0.000 2.356 373 G HA2 0.270 4.231 3.960 0.001 0.000 0.294 373 G HA3 0.270 4.231 3.960 0.001 0.000 0.294 373 G C -1.697 173.160 174.900 -0.070 0.000 1.423 373 G CA -0.969 44.088 45.100 -0.071 0.000 0.806 373 G HN 0.605 nan 8.290 nan 0.000 0.527 374 D N 0.268 120.658 120.400 -0.018 0.000 2.451 374 D HA 0.423 5.063 4.640 0.001 0.000 0.254 374 D C 1.529 177.826 176.300 -0.005 0.000 1.204 374 D CA 0.942 54.947 54.000 0.008 0.000 0.896 374 D CB 1.246 42.071 40.800 0.043 0.000 1.136 374 D HN 0.667 nan 8.370 nan 0.000 0.499 375 A N 4.198 127.021 122.820 0.005 0.000 1.908 375 A HA -0.121 4.200 4.320 0.001 0.000 0.218 375 A C 2.171 179.808 177.584 0.089 0.000 1.181 375 A CA 1.873 53.924 52.037 0.024 0.000 0.627 375 A CB -0.832 18.172 19.000 0.006 0.000 0.818 375 A HN 0.699 nan 8.150 nan 0.000 0.445 376 A N -0.297 122.574 122.820 0.086 0.000 1.898 376 A HA 0.200 4.520 4.320 0.001 0.000 0.216 376 A C 2.493 180.208 177.584 0.218 0.000 1.181 376 A CA 1.972 54.101 52.037 0.153 0.000 0.620 376 A CB -0.948 18.107 19.000 0.092 0.000 0.819 376 A HN 1.046 nan 8.150 nan 0.000 0.442 377 A N -0.240 122.668 122.820 0.147 0.000 1.898 377 A HA -0.003 4.317 4.320 0.001 0.000 0.216 377 A C 2.149 179.878 177.584 0.242 0.000 1.181 377 A CA 1.404 53.553 52.037 0.187 0.000 0.620 377 A CB -0.566 18.536 19.000 0.170 0.000 0.819 377 A HN 0.466 nan 8.150 nan 0.000 0.442 378 L N -1.883 119.428 121.223 0.147 0.000 2.083 378 L HA -0.149 4.192 4.340 0.001 0.000 0.209 378 L C 2.489 179.492 176.870 0.221 0.000 1.083 378 L CA 1.569 56.486 54.840 0.127 0.000 0.752 378 L CB -0.571 41.499 42.059 0.019 0.000 0.899 378 L HN 0.540 nan 8.230 nan 0.000 0.433 379 F N 1.073 121.088 119.950 0.109 0.000 2.102 379 F HA -0.198 4.329 4.527 0.000 0.000 0.298 379 F C 2.678 178.604 175.800 0.209 0.000 1.105 379 F CA 1.490 59.560 58.000 0.117 0.000 1.239 379 F CB -0.261 38.776 39.000 0.062 0.000 0.991 379 F HN -0.148 nan 8.300 nan 0.000 0.474 380 R N 0.229 120.731 120.500 0.004 0.000 2.096 380 R HA -0.134 4.206 4.340 0.001 0.000 0.235 380 R C 2.447 178.824 176.300 0.128 0.000 1.127 380 R CA 1.553 57.637 56.100 -0.026 0.000 0.968 380 R CB -0.720 29.680 30.300 0.166 0.000 0.861 380 R HN 0.407 nan 8.270 nan 0.000 0.440 381 L N 0.204 121.579 121.223 0.253 0.000 2.027 381 L HA -0.220 4.120 4.340 0.001 0.000 0.206 381 L C 2.736 179.795 176.870 0.316 0.000 1.074 381 L CA 1.427 56.478 54.840 0.352 0.000 0.745 381 L CB -0.463 41.800 42.059 0.340 0.000 0.898 381 L HN 0.371 nan 8.230 nan 0.000 0.433 382 H N 0.560 119.703 119.070 0.122 0.000 2.353 382 H HA -0.251 4.305 4.556 0.001 0.000 0.300 382 H C 2.194 177.529 175.328 0.013 0.000 1.090 382 H CA 2.117 58.217 56.048 0.087 0.000 1.327 382 H CB 0.178 29.987 29.762 0.079 0.000 1.383 382 H HN 0.293 nan 8.280 nan 0.000 0.508 383 K N -0.311 120.118 120.400 0.048 0.000 2.057 383 K HA -0.172 4.149 4.320 0.001 0.000 0.207 383 K C 2.299 178.963 176.600 0.107 0.000 1.049 383 K CA 1.485 57.760 56.287 -0.020 0.000 0.931 383 K CB -0.389 31.947 32.500 -0.273 0.000 0.714 383 K HN 0.199 nan 8.250 nan 0.000 0.440 384 F N 1.676 121.678 119.950 0.088 0.000 2.102 384 F HA -0.134 4.393 4.527 0.000 0.000 0.298 384 F C 1.636 177.584 175.800 0.247 0.000 1.105 384 F CA 1.363 59.500 58.000 0.228 0.000 1.239 384 F CB -0.260 38.882 39.000 0.236 0.000 0.991 384 F HN -0.045 nan 8.300 nan 0.000 0.474 385 L N -0.355 120.869 121.223 0.002 0.000 2.131 385 L HA -0.213 4.128 4.340 0.001 0.000 0.210 385 L C 2.304 179.036 176.870 -0.231 0.000 1.092 385 L CA 1.647 56.373 54.840 -0.190 0.000 0.759 385 L CB -1.186 40.803 42.059 -0.115 0.000 0.903 385 L HN 0.207 nan 8.230 nan 0.000 0.435 386 T N -0.599 113.832 114.554 -0.204 0.000 2.732 386 T HA -0.206 4.145 4.350 0.001 0.000 0.261 386 T C 1.927 176.547 174.700 -0.133 0.000 1.040 386 T CA 1.330 63.321 62.100 -0.181 0.000 1.145 386 T CB -0.075 68.732 68.868 -0.102 0.000 0.866 386 T HN 0.251 nan 8.240 nan 0.000 0.427 387 K N -0.264 120.064 120.400 -0.121 0.000 2.063 387 K HA -0.152 4.168 4.320 0.001 0.000 0.208 387 K C 1.231 177.597 176.600 -0.389 0.000 1.048 387 K CA 1.458 57.614 56.287 -0.219 0.000 0.928 387 K CB -0.172 32.224 32.500 -0.174 0.000 0.713 387 K HN 0.415 nan 8.250 nan 0.000 0.442 388 W N 0.491 121.600 121.300 -0.318 0.000 3.388 388 W HA 0.294 4.954 4.660 0.000 0.000 0.324 388 W C 0.753 177.187 176.519 -0.142 0.000 1.250 388 W CA 0.401 57.601 57.345 -0.242 0.000 1.809 388 W CB 0.190 29.429 29.460 -0.368 0.000 1.083 388 W HN 0.370 nan 8.180 nan 0.000 0.685 389 G N 0.999 109.777 108.800 -0.037 0.000 2.249 389 G HA2 -0.328 3.632 3.960 0.001 0.000 0.273 389 G HA3 -0.328 3.632 3.960 0.001 0.000 0.273 389 G C 0.628 175.497 174.900 -0.052 0.000 1.036 389 G CA 0.507 45.589 45.100 -0.030 0.000 0.824 389 G HN 0.410 nan 8.290 nan 0.000 0.504 390 L N -0.775 120.374 121.223 -0.124 0.000 2.477 390 L HA 0.405 4.746 4.340 0.001 0.000 0.220 390 L C 1.552 178.370 176.870 -0.087 0.000 1.106 390 L CA 0.785 55.486 54.840 -0.231 0.000 0.851 390 L CB -0.110 41.652 42.059 -0.495 0.000 0.994 390 L HN 0.630 nan 8.230 nan 0.000 0.462 391 I N -5.685 114.739 120.570 -0.242 0.000 2.994 391 I HA 0.430 4.600 4.170 0.001 0.000 0.306 391 I C -0.714 174.779 176.117 -1.040 0.000 1.195 391 I CA -0.923 59.909 61.300 -0.780 0.000 1.001 391 I CB 1.929 39.542 38.000 -0.645 0.000 1.244 391 I HN -0.103 nan 8.210 nan 0.000 0.437 392 N N 2.472 119.910 118.700 -2.103 0.000 2.727 392 N HA -0.273 4.467 4.740 0.001 0.000 0.249 392 N C -0.227 174.997 175.510 -0.477 0.000 1.048 392 N CA 1.644 54.041 53.050 -1.088 0.000 0.714 392 N CB -1.409 36.695 38.487 -0.637 0.000 0.959 392 N HN 0.913 nan 8.380 nan 0.000 0.544 393 Y N -1.943 118.173 120.300 -0.306 0.000 2.458 393 Y HA 0.399 4.949 4.550 0.001 0.000 0.256 393 Y C 1.003 176.935 175.900 0.054 0.000 1.159 393 Y CA -0.143 57.909 58.100 -0.080 0.000 1.261 393 Y CB 0.211 38.618 38.460 -0.088 0.000 1.119 393 Y HN 0.126 nan 8.280 nan 0.000 0.524 394 Q N 0.586 120.427 119.800 0.069 0.000 2.038 394 Q HA 0.279 4.619 4.340 0.001 0.000 0.240 394 Q C -0.423 175.639 176.000 0.103 0.000 0.831 394 Q CA -0.149 55.733 55.803 0.133 0.000 1.068 394 Q CB 1.429 30.253 28.738 0.144 0.000 1.241 394 Q HN 0.213 nan 8.270 nan 0.000 0.435 395 V N 0.000 119.987 119.914 0.122 0.000 2.409 395 V HA 0.000 4.120 4.120 0.001 0.000 0.244 395 V CA 0.000 62.383 62.300 0.138 0.000 1.235 395 V CB 0.000 31.947 31.823 0.207 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556