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 2y8f_1_B DATA FIRST_RESID 330 DATA SEQUENCE ESNVLQMQCK LFVFDKTSQS WVERGRGLLR LNDMXXXXXX XLQSRLVMRT DATA SEQUENCE QGSLRLILNT KLWAQMQIDK ASEKSIRITA MDTXXQGVKV FLISASSKDT DATA SEQUENCE GQLYAALHHR ILALRSRVEQ E 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 330 E HA 0.000 nan 4.350 nan 0.000 0.291 330 E C 0.000 176.602 176.600 0.004 0.000 1.382 330 E CA 0.000 56.403 56.400 0.004 0.000 0.976 330 E CB 0.000 29.702 29.700 0.004 0.000 0.812 331 S N 2.957 118.660 115.700 0.005 0.000 2.557 331 S HA 0.360 4.830 4.470 -0.001 0.000 0.291 331 S C -1.129 173.473 174.600 0.004 0.000 1.116 331 S CA -0.819 57.383 58.200 0.004 0.000 0.992 331 S CB 1.050 64.253 63.200 0.004 0.000 1.028 331 S HN 0.521 nan 8.310 nan 0.000 0.484 332 N N 4.444 123.145 118.700 0.002 0.000 2.442 332 N HA 0.130 4.870 4.740 -0.001 0.000 0.265 332 N C 0.833 176.343 175.510 0.001 0.000 1.138 332 N CA -0.134 52.916 53.050 0.001 0.000 0.956 332 N CB 1.091 39.578 38.487 -0.000 0.000 1.067 332 N HN 0.454 nan 8.380 nan 0.000 0.474 333 V N 3.964 123.880 119.914 0.002 0.000 2.426 333 V HA 0.025 4.144 4.120 -0.001 0.000 0.242 333 V C 0.539 176.633 176.094 -0.000 0.000 1.036 333 V CA 0.988 63.288 62.300 0.001 0.000 1.044 333 V CB -0.433 31.393 31.823 0.005 0.000 0.688 333 V HN 0.733 nan 8.190 nan 0.000 0.462 334 L N -1.586 119.637 121.223 0.001 0.000 2.540 334 L HA 0.730 5.069 4.340 -0.001 0.000 0.256 334 L C -1.052 175.818 176.870 0.001 0.000 1.001 334 L CA -0.588 54.253 54.840 0.001 0.000 0.843 334 L CB 2.031 44.092 42.059 0.004 0.000 1.436 334 L HN 0.091 nan 8.230 nan 0.000 0.410 335 Q N 2.735 122.535 119.800 0.000 0.000 2.289 335 Q HA 0.851 5.190 4.340 -0.001 0.000 0.270 335 Q C -1.810 174.190 176.000 -0.000 0.000 1.038 335 Q CA -0.753 55.050 55.803 -0.001 0.000 0.812 335 Q CB 2.184 30.921 28.738 -0.002 0.000 1.300 335 Q HN 0.934 nan 8.270 nan 0.000 0.427 336 M N 1.086 120.686 119.600 -0.001 0.000 2.471 336 M HA 0.368 4.847 4.480 -0.001 0.000 0.284 336 M C -1.536 174.762 176.300 -0.003 0.000 1.203 336 M CA -1.027 54.273 55.300 0.000 0.000 0.915 336 M CB 2.106 34.709 32.600 0.005 0.000 1.734 336 M HN 0.593 nan 8.290 nan 0.000 0.485 337 Q N 1.928 121.727 119.800 -0.002 0.000 2.259 337 Q HA 0.751 5.091 4.340 -0.001 0.000 0.246 337 Q C -0.640 175.358 176.000 -0.003 0.000 0.920 337 Q CA -0.612 55.187 55.803 -0.005 0.000 0.895 337 Q CB 1.876 30.611 28.738 -0.005 0.000 1.220 337 Q HN 1.053 nan 8.270 nan 0.000 0.439 338 C N -0.593 118.701 119.300 -0.010 0.000 3.306 338 C HA 0.662 5.122 4.460 -0.001 0.000 0.335 338 C C -1.422 173.552 174.990 -0.028 0.000 1.382 338 C CA -1.124 57.890 59.018 -0.005 0.000 1.254 338 C CB 1.384 29.125 27.740 0.001 0.000 1.555 338 C HN 0.986 nan 8.230 nan 0.000 0.463 339 K N 0.708 121.095 120.400 -0.022 0.000 2.206 339 K HA 0.686 5.006 4.320 -0.001 0.000 0.264 339 K C -1.352 175.148 176.600 -0.166 0.000 0.967 339 K CA -0.451 55.757 56.287 -0.131 0.000 0.844 339 K CB 1.834 34.270 32.500 -0.106 0.000 1.099 339 K HN 0.615 nan 8.250 nan 0.000 0.441 340 L N 4.485 125.544 121.223 -0.274 0.000 2.280 340 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 340 L C -1.526 175.200 176.870 -0.240 0.000 1.023 340 L CA -0.131 54.637 54.840 -0.121 0.000 0.819 340 L CB 0.273 42.316 42.059 -0.026 0.000 1.212 340 L HN 0.406 nan 8.230 nan 0.000 0.420 341 F N 4.186 124.232 119.950 0.160 0.000 2.492 341 F HA 0.661 5.188 4.527 -0.001 0.000 0.327 341 F C -0.014 176.038 175.800 0.420 0.000 1.079 341 F CA -0.777 57.367 58.000 0.241 0.000 0.967 341 F CB 1.979 41.065 39.000 0.144 0.000 1.169 341 F HN 0.212 nan 8.300 nan 0.000 0.472 342 V N 3.914 124.159 119.914 0.551 0.000 2.555 342 V HA 0.457 4.576 4.120 -0.001 0.000 0.302 342 V C -1.201 175.089 176.094 0.328 0.000 1.038 342 V CA -0.966 61.495 62.300 0.269 0.000 0.887 342 V CB 1.591 33.376 31.823 -0.064 0.000 0.991 342 V HN 0.590 nan 8.190 nan 0.000 0.434 343 F N 5.225 125.166 119.950 -0.016 0.000 2.472 343 F HA 0.384 4.910 4.527 -0.001 0.000 0.364 343 F C 0.322 175.963 175.800 -0.264 0.000 1.090 343 F CA -0.237 57.502 58.000 -0.434 0.000 1.188 343 F CB 0.740 39.235 39.000 -0.841 0.000 1.105 343 F HN 0.678 nan 8.300 nan 0.000 0.536 344 D N 5.608 125.519 120.400 -0.815 0.000 2.339 344 D HA 0.240 4.880 4.640 -0.001 0.000 0.241 344 D C 1.050 176.925 176.300 -0.708 0.000 1.183 344 D CA 0.314 53.979 54.000 -0.560 0.000 0.859 344 D CB 1.386 41.960 40.800 -0.376 0.000 1.067 344 D HN 0.710 nan 8.370 nan 0.000 0.484 345 K N 2.062 122.266 120.400 -0.326 0.000 2.009 345 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 345 K C 1.964 178.461 176.600 -0.172 0.000 1.049 345 K CA 2.343 58.535 56.287 -0.157 0.000 0.929 345 K CB -1.801 30.677 32.500 -0.037 0.000 0.714 345 K HN 0.697 nan 8.250 nan 0.000 0.440 346 T N -1.322 113.140 114.554 -0.153 0.000 2.867 346 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 346 T C 2.154 176.772 174.700 -0.137 0.000 1.057 346 T CA 1.889 63.922 62.100 -0.112 0.000 1.136 346 T CB -0.356 68.463 68.868 -0.082 0.000 0.874 346 T HN 0.628 nan 8.240 nan 0.000 0.466 347 S N 0.019 115.597 115.700 -0.204 0.000 2.535 347 S HA 0.116 4.586 4.470 -0.001 0.000 0.214 347 S C 0.761 175.205 174.600 -0.260 0.000 0.980 347 S CA -0.190 57.894 58.200 -0.193 0.000 0.907 347 S CB -0.336 62.761 63.200 -0.172 0.000 0.790 347 S HN 0.388 nan 8.310 nan 0.000 0.510 348 Q N 1.161 120.709 119.800 -0.420 0.000 2.468 348 Q HA -0.145 4.195 4.340 -0.001 0.000 0.289 348 Q C -0.282 175.408 176.000 -0.516 0.000 1.299 348 Q CA 1.157 56.686 55.803 -0.457 0.000 0.838 348 Q CB -2.607 26.075 28.738 -0.092 0.000 1.195 348 Q HN 0.957 nan 8.270 nan 0.000 0.456 349 S N -2.582 112.646 115.700 -0.785 0.000 2.588 349 S HA 0.698 5.168 4.470 -0.001 0.000 0.275 349 S C -0.724 173.590 174.600 -0.476 0.000 1.130 349 S CA -1.080 56.851 58.200 -0.448 0.000 0.855 349 S CB 1.236 64.327 63.200 -0.181 0.000 1.116 349 S HN 0.286 nan 8.310 nan 0.000 0.472 350 W N 1.420 122.705 121.300 -0.025 0.000 2.356 350 W HA 0.537 5.196 4.660 -0.001 0.000 0.311 350 W C -0.546 176.055 176.519 0.137 0.000 1.328 350 W CA -0.582 56.805 57.345 0.070 0.000 1.251 350 W CB 0.907 30.354 29.460 -0.022 0.000 1.280 350 W HN 0.460 nan 8.180 nan 0.000 0.524 351 V N 3.714 123.871 119.914 0.405 0.000 2.398 351 V HA 0.113 4.232 4.120 -0.001 0.000 0.286 351 V C 0.196 176.515 176.094 0.375 0.000 1.026 351 V CA -1.311 61.176 62.300 0.311 0.000 0.868 351 V CB 1.309 33.208 31.823 0.126 0.000 0.982 351 V HN 0.478 nan 8.190 nan 0.000 0.443 352 E N 4.726 125.097 120.200 0.285 0.000 2.351 352 E HA 0.095 4.445 4.350 -0.001 0.000 0.266 352 E C 0.881 177.454 176.600 -0.046 0.000 1.031 352 E CA -0.342 55.996 56.400 -0.103 0.000 0.911 352 E CB 0.512 30.060 29.700 -0.253 0.000 0.986 352 E HN 0.468 nan 8.360 nan 0.000 0.446 353 R N 2.887 123.360 120.500 -0.046 0.000 2.073 353 R HA 0.081 4.421 4.340 -0.001 0.000 0.229 353 R C 0.755 177.031 176.300 -0.040 0.000 1.120 353 R CA 1.199 57.312 56.100 0.022 0.000 0.967 353 R CB 0.156 30.523 30.300 0.112 0.000 0.862 353 R HN 0.729 nan 8.270 nan 0.000 0.436 354 G N -0.500 108.227 108.800 -0.121 0.000 2.315 354 G HA2 0.306 4.266 3.960 -0.001 0.000 0.294 354 G HA3 0.306 4.266 3.960 -0.001 0.000 0.294 354 G C -1.584 173.230 174.900 -0.142 0.000 1.300 354 G CA -0.949 44.086 45.100 -0.109 0.000 0.843 354 G HN 0.062 nan 8.290 nan 0.000 0.527 355 R N -1.093 119.351 120.500 -0.095 0.000 2.832 355 R HA 0.879 5.219 4.340 -0.001 0.000 0.271 355 R C 0.449 176.719 176.300 -0.050 0.000 0.996 355 R CA 0.387 56.439 56.100 -0.079 0.000 0.977 355 R CB 2.070 32.334 30.300 -0.060 0.000 1.168 355 R HN 1.761 nan 8.270 nan 0.000 0.482 356 G N 0.333 109.109 108.800 -0.040 0.000 2.356 356 G HA2 0.154 4.114 3.960 -0.001 0.000 0.266 356 G HA3 0.154 4.114 3.960 -0.001 0.000 0.266 356 G C -2.214 172.673 174.900 -0.023 0.000 1.312 356 G CA -0.952 44.131 45.100 -0.028 0.000 0.922 356 G HN 0.335 nan 8.290 nan 0.000 0.480 357 L N 0.724 121.935 121.223 -0.019 0.000 2.265 357 L HA 0.782 5.121 4.340 -0.001 0.000 0.288 357 L C -0.163 176.696 176.870 -0.018 0.000 1.058 357 L CA -0.758 54.073 54.840 -0.015 0.000 0.809 357 L CB 0.982 43.034 42.059 -0.011 0.000 1.179 357 L HN 0.676 nan 8.230 nan 0.000 0.429 358 L N 6.035 127.249 121.223 -0.016 0.000 2.307 358 L HA 0.585 4.924 4.340 -0.001 0.000 0.282 358 L C -0.493 176.370 176.870 -0.012 0.000 1.051 358 L CA 0.064 54.893 54.840 -0.018 0.000 0.804 358 L CB 0.880 42.929 42.059 -0.017 0.000 1.197 358 L HN 0.606 nan 8.230 nan 0.000 0.431 359 R N 4.285 124.778 120.500 -0.013 0.000 2.621 359 R HA 0.597 4.937 4.340 -0.001 0.000 0.292 359 R C -1.644 174.653 176.300 -0.005 0.000 0.969 359 R CA -1.014 55.082 56.100 -0.007 0.000 0.887 359 R CB 2.005 32.301 30.300 -0.007 0.000 1.180 359 R HN 0.556 nan 8.270 nan 0.000 0.450 360 L N 3.202 124.424 121.223 -0.000 0.000 2.280 360 L HA 0.452 4.792 4.340 -0.001 0.000 0.287 360 L C -1.218 175.656 176.870 0.005 0.000 1.023 360 L CA -0.293 54.549 54.840 0.004 0.000 0.819 360 L CB 1.065 43.128 42.059 0.006 0.000 1.212 360 L HN 0.495 nan 8.230 nan 0.000 0.420 361 N N 3.283 121.988 118.700 0.007 0.000 2.314 361 N HA 0.425 5.164 4.740 -0.001 0.000 0.304 361 N C -1.345 174.173 175.510 0.013 0.000 1.073 361 N CA -0.596 52.459 53.050 0.008 0.000 0.822 361 N CB 1.894 40.385 38.487 0.006 0.000 1.280 361 N HN 0.526 nan 8.380 nan 0.000 0.489 362 D N 1.452 121.859 120.400 0.013 0.000 2.163 362 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 362 D C 0.492 176.800 176.300 0.013 0.000 1.035 362 D CA -0.305 53.704 54.000 0.015 0.000 0.872 362 D CB 1.342 42.153 40.800 0.018 0.000 1.183 362 D HN 0.333 nan 8.370 nan 0.000 0.445 372 Q N 1.603 121.412 119.800 0.015 0.000 2.306 372 Q HA 0.934 5.273 4.340 -0.001 0.000 0.265 372 Q C -1.149 174.866 176.000 0.024 0.000 1.022 372 Q CA -0.303 55.513 55.803 0.022 0.000 0.853 372 Q CB 2.356 31.108 28.738 0.023 0.000 1.327 372 Q HN 0.699 nan 8.270 nan 0.000 0.449 373 S N 1.342 117.061 115.700 0.032 0.000 2.661 373 S HA 0.888 5.358 4.470 -0.001 0.000 0.285 373 S C -1.476 173.149 174.600 0.041 0.000 1.138 373 S CA -1.058 57.160 58.200 0.030 0.000 0.855 373 S CB 1.785 65.000 63.200 0.024 0.000 1.136 373 S HN 0.656 nan 8.310 nan 0.000 0.484 374 R N 0.070 120.589 120.500 0.032 0.000 2.643 374 R HA 0.645 4.985 4.340 -0.001 0.000 0.269 374 R C -2.068 174.244 176.300 0.020 0.000 1.037 374 R CA -0.867 55.254 56.100 0.036 0.000 0.894 374 R CB 0.697 31.015 30.300 0.030 0.000 1.238 374 R HN 0.494 nan 8.270 nan 0.000 0.459 375 L N 2.749 123.983 121.223 0.018 0.000 2.264 375 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 375 L C -0.819 176.038 176.870 -0.022 0.000 1.044 375 L CA -1.051 53.786 54.840 -0.006 0.000 0.807 375 L CB 1.873 43.922 42.059 -0.016 0.000 1.192 375 L HN 0.431 nan 8.230 nan 0.000 0.425 376 V N 4.770 124.670 119.914 -0.023 0.000 2.656 376 V HA 0.548 4.667 4.120 -0.001 0.000 0.307 376 V C -0.297 175.777 176.094 -0.034 0.000 1.051 376 V CA -0.541 61.742 62.300 -0.028 0.000 0.893 376 V CB 2.022 33.835 31.823 -0.016 0.000 0.999 376 V HN 0.776 nan 8.190 nan 0.000 0.426 377 M N 4.615 124.190 119.600 -0.042 0.000 2.324 377 M HA 0.622 5.101 4.480 -0.001 0.000 0.288 377 M C -1.279 175.002 176.300 -0.032 0.000 1.097 377 M CA -0.465 54.811 55.300 -0.040 0.000 0.928 377 M CB 2.303 34.869 32.600 -0.056 0.000 1.648 377 M HN 0.657 nan 8.290 nan 0.000 0.460 378 R N 1.629 122.114 120.500 -0.025 0.000 2.589 378 R HA 0.555 4.895 4.340 -0.001 0.000 0.293 378 R C -0.358 175.929 176.300 -0.021 0.000 0.963 378 R CA -0.758 55.330 56.100 -0.020 0.000 0.905 378 R CB 1.975 32.266 30.300 -0.014 0.000 1.144 378 R HN 0.750 nan 8.270 nan 0.000 0.459 379 T N -0.789 113.753 114.554 -0.019 0.000 2.918 379 T HA 0.031 4.381 4.350 -0.001 0.000 0.302 379 T C 0.375 175.065 174.700 -0.018 0.000 1.045 379 T CA -0.709 61.378 62.100 -0.022 0.000 1.114 379 T CB 1.173 70.029 68.868 -0.019 0.000 0.965 379 T HN 0.520 nan 8.240 nan 0.000 0.540 380 Q N 1.131 120.919 119.800 -0.019 0.000 2.349 380 Q HA 0.359 4.698 4.340 -0.001 0.000 0.287 380 Q C 1.346 177.339 176.000 -0.011 0.000 1.044 380 Q CA 1.172 56.966 55.803 -0.015 0.000 0.918 380 Q CB -0.280 28.448 28.738 -0.015 0.000 1.242 380 Q HN 1.189 nan 8.270 nan 0.000 0.405 381 G N 1.784 110.580 108.800 -0.008 0.000 4.315 381 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.280 381 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.280 381 G C 0.791 175.688 174.900 -0.005 0.000 1.649 381 G CA 0.698 45.795 45.100 -0.006 0.000 1.108 381 G HN 1.073 nan 8.290 nan 0.000 0.667 382 S N 1.209 116.906 115.700 -0.005 0.000 2.481 382 S HA 0.321 4.790 4.470 -0.001 0.000 0.231 382 S C 1.677 176.274 174.600 -0.005 0.000 0.996 382 S CA 1.458 59.656 58.200 -0.004 0.000 0.942 382 S CB -0.205 62.993 63.200 -0.003 0.000 0.768 382 S HN 1.727 nan 8.310 nan 0.000 0.520 383 L N -0.252 120.967 121.223 -0.007 0.000 4.040 383 L HA -0.185 4.154 4.340 -0.001 0.000 0.410 383 L C 0.608 177.474 176.870 -0.007 0.000 1.187 383 L CA 0.309 55.144 54.840 -0.007 0.000 0.956 383 L CB -1.636 40.419 42.059 -0.006 0.000 2.022 383 L HN 0.479 nan 8.230 nan 0.000 0.897 384 R N 1.094 121.590 120.500 -0.006 0.000 2.491 384 R HA 0.383 4.722 4.340 -0.001 0.000 0.283 384 R C 0.254 176.551 176.300 -0.006 0.000 1.072 384 R CA -0.555 55.543 56.100 -0.004 0.000 1.048 384 R CB 0.570 30.869 30.300 -0.001 0.000 0.983 384 R HN 0.232 nan 8.270 nan 0.000 0.450 385 L N 6.997 128.218 121.223 -0.005 0.000 2.462 385 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 385 L C 1.242 178.110 176.870 -0.005 0.000 1.166 385 L CA 0.303 55.138 54.840 -0.008 0.000 0.880 385 L CB 0.563 42.618 42.059 -0.007 0.000 1.142 385 L HN 0.765 nan 8.230 nan 0.000 0.473 386 I N 1.107 121.669 120.570 -0.014 0.000 4.240 386 I HA 0.360 4.530 4.170 -0.001 0.000 0.331 386 I C -0.379 175.717 176.117 -0.035 0.000 1.381 386 I CA -0.063 61.235 61.300 -0.003 0.000 1.136 386 I CB 0.971 38.972 38.000 0.001 0.000 1.137 386 I HN 0.378 nan 8.210 nan 0.000 0.411 387 L N 1.823 123.005 121.223 -0.069 0.000 2.526 387 L HA 0.614 4.954 4.340 -0.001 0.000 0.263 387 L C -1.835 174.986 176.870 -0.082 0.000 0.943 387 L CA -0.202 54.558 54.840 -0.134 0.000 0.859 387 L CB 2.031 43.956 42.059 -0.224 0.000 1.313 387 L HN 0.168 nan 8.230 nan 0.000 0.406 388 N N 2.252 120.913 118.700 -0.066 0.000 2.827 388 N HA 0.476 5.216 4.740 -0.001 0.000 0.240 388 N C -1.949 173.555 175.510 -0.011 0.000 1.352 388 N CA -0.179 52.853 53.050 -0.030 0.000 0.760 388 N CB 1.385 39.862 38.487 -0.017 0.000 1.426 388 N HN 0.566 nan 8.380 nan 0.000 0.561 389 T N 0.856 115.414 114.554 0.007 0.000 2.879 389 T HA 0.632 4.982 4.350 -0.001 0.000 0.290 389 T C 0.211 174.969 174.700 0.097 0.000 0.993 389 T CA -0.625 61.513 62.100 0.062 0.000 0.975 389 T CB 1.341 70.284 68.868 0.125 0.000 0.981 389 T HN 0.543 nan 8.240 nan 0.000 0.439 390 K N 2.246 122.708 120.400 0.104 0.000 2.258 390 K HA 0.564 4.884 4.320 -0.001 0.000 0.264 390 K C -0.063 176.701 176.600 0.272 0.000 1.007 390 K CA -0.428 55.937 56.287 0.130 0.000 0.941 390 K CB -0.041 32.511 32.500 0.088 0.000 0.966 390 K HN 0.466 nan 8.250 nan 0.000 0.480 391 L N 0.939 122.286 121.223 0.207 0.000 2.417 391 L HA 0.631 4.970 4.340 -0.001 0.000 0.268 391 L C 0.070 177.134 176.870 0.325 0.000 1.158 391 L CA 0.198 55.162 54.840 0.206 0.000 0.819 391 L CB 0.578 42.665 42.059 0.046 0.000 1.112 391 L HN 0.976 nan 8.230 nan 0.000 0.458 392 W N 1.285 122.579 121.300 -0.010 0.000 3.083 392 W HA 0.699 5.359 4.660 0.001 0.000 0.333 392 W C 0.238 176.748 176.519 -0.016 0.000 1.217 392 W CA -0.488 56.850 57.345 -0.011 0.000 1.170 392 W CB 1.165 30.625 29.460 -0.000 0.000 1.437 392 W HN 0.566 nan 8.180 nan 0.000 0.557 393 A N 1.028 123.867 122.820 0.031 0.000 1.948 393 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 393 A C 1.600 179.067 177.584 -0.195 0.000 1.177 393 A CA 2.181 54.167 52.037 -0.084 0.000 0.636 393 A CB -0.518 18.487 19.000 0.008 0.000 0.815 393 A HN 0.762 nan 8.150 nan 0.000 0.449 394 Q N -0.995 118.710 119.800 -0.158 0.000 2.365 394 Q HA 0.289 4.629 4.340 -0.001 0.000 0.203 394 Q C 0.701 176.444 176.000 -0.429 0.000 0.929 394 Q CA -0.086 55.653 55.803 -0.108 0.000 0.948 394 Q CB -0.154 28.726 28.738 0.237 0.000 1.043 394 Q HN 0.791 nan 8.270 nan 0.000 0.505 395 M N 1.213 120.074 119.600 -1.231 0.000 2.245 395 M HA 0.028 4.508 4.480 -0.001 0.000 0.344 395 M C -0.770 175.215 176.300 -0.525 0.000 1.170 395 M CA 0.481 54.988 55.300 -1.322 0.000 1.135 395 M CB 0.562 32.105 32.600 -1.762 0.000 1.574 395 M HN 0.097 nan 8.290 nan 0.000 0.452 396 Q N 6.115 125.739 119.800 -0.293 0.000 2.282 396 Q HA 0.654 4.994 4.340 -0.001 0.000 0.260 396 Q C -0.935 175.034 176.000 -0.052 0.000 0.964 396 Q CA -0.632 55.103 55.803 -0.115 0.000 0.880 396 Q CB 1.906 30.628 28.738 -0.026 0.000 1.286 396 Q HN 0.770 nan 8.270 nan 0.000 0.445 397 I N -1.581 118.991 120.570 0.004 0.000 2.608 397 I HA 0.748 4.918 4.170 -0.001 0.000 0.295 397 I C -1.348 174.884 176.117 0.192 0.000 1.049 397 I CA -0.975 60.383 61.300 0.096 0.000 1.063 397 I CB 2.394 40.437 38.000 0.071 0.000 1.248 397 I HN 0.427 nan 8.210 nan 0.000 0.424 398 D N 3.576 124.101 120.400 0.208 0.000 2.891 398 D HA 0.208 4.847 4.640 -0.001 0.000 0.224 398 D C -1.153 175.157 176.300 0.017 0.000 1.321 398 D CA -0.542 53.537 54.000 0.133 0.000 0.929 398 D CB 2.138 42.977 40.800 0.065 0.000 1.551 398 D HN 0.646 nan 8.370 nan 0.000 0.574 399 K N 3.337 123.598 120.400 -0.232 0.000 2.095 399 K HA 0.376 4.696 4.320 -0.001 0.000 0.258 399 K C 1.075 177.557 176.600 -0.198 0.000 1.120 399 K CA 0.068 56.129 56.287 -0.376 0.000 1.026 399 K CB 0.112 32.143 32.500 -0.782 0.000 1.256 399 K HN 0.511 nan 8.250 nan 0.000 0.360 400 A N 2.580 125.332 122.820 -0.113 0.000 1.948 400 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 400 A C 0.904 178.433 177.584 -0.091 0.000 1.177 400 A CA 1.897 53.885 52.037 -0.080 0.000 0.636 400 A CB -0.212 18.744 19.000 -0.074 0.000 0.815 400 A HN 0.725 nan 8.150 nan 0.000 0.449 401 S N -4.779 110.856 115.700 -0.109 0.000 2.790 401 S HA 0.578 5.047 4.470 -0.001 0.000 0.292 401 S C 0.702 175.238 174.600 -0.105 0.000 1.197 401 S CA 0.593 58.735 58.200 -0.096 0.000 0.851 401 S CB 0.743 63.897 63.200 -0.077 0.000 1.217 401 S HN 0.797 nan 8.310 nan 0.000 0.526 402 E N 0.441 120.592 120.200 -0.082 0.000 2.204 402 E HA -0.027 4.322 4.350 -0.001 0.000 0.195 402 E C 1.293 177.856 176.600 -0.061 0.000 0.990 402 E CA 1.551 57.907 56.400 -0.074 0.000 0.821 402 E CB -0.761 28.907 29.700 -0.054 0.000 0.750 402 E HN 0.764 nan 8.360 nan 0.000 0.477 403 K N -0.371 119.996 120.400 -0.055 0.000 2.826 403 K HA 0.340 4.659 4.320 -0.001 0.000 0.206 403 K C -0.214 176.361 176.600 -0.042 0.000 1.116 403 K CA 0.181 56.445 56.287 -0.038 0.000 1.045 403 K CB 0.431 32.916 32.500 -0.026 0.000 0.758 403 K HN 0.243 nan 8.250 nan 0.000 0.465 404 S N 0.209 115.872 115.700 -0.061 0.000 2.535 404 S HA 0.584 5.053 4.470 -0.001 0.000 0.272 404 S C -0.810 173.749 174.600 -0.068 0.000 1.149 404 S CA -0.874 57.284 58.200 -0.070 0.000 0.888 404 S CB 1.096 64.224 63.200 -0.119 0.000 1.110 404 S HN 0.248 nan 8.310 nan 0.000 0.463 405 I N 2.164 122.713 120.570 -0.036 0.000 2.466 405 I HA 0.491 4.660 4.170 -0.001 0.000 0.289 405 I C 0.101 176.227 176.117 0.015 0.000 1.026 405 I CA -0.674 60.632 61.300 0.010 0.000 1.078 405 I CB 1.985 40.038 38.000 0.089 0.000 1.249 405 I HN 0.665 nan 8.210 nan 0.000 0.429 406 R N 7.774 128.293 120.500 0.032 0.000 2.254 406 R HA 0.720 5.059 4.340 -0.001 0.000 0.318 406 R C -1.030 175.352 176.300 0.135 0.000 1.031 406 R CA -0.239 55.911 56.100 0.082 0.000 0.905 406 R CB 0.933 31.292 30.300 0.099 0.000 1.050 406 R HN 0.772 nan 8.270 nan 0.000 0.456 407 I N -0.390 120.295 120.570 0.192 0.000 3.095 407 I HA 0.537 4.706 4.170 -0.001 0.000 0.310 407 I C -0.763 175.511 176.117 0.262 0.000 1.196 407 I CA -0.994 60.413 61.300 0.178 0.000 0.985 407 I CB 2.596 40.683 38.000 0.145 0.000 1.250 407 I HN 0.577 nan 8.210 nan 0.000 0.446 408 T N 0.796 115.469 114.554 0.199 0.000 2.895 408 T HA 0.918 5.268 4.350 -0.001 0.000 0.283 408 T C -0.384 174.557 174.700 0.403 0.000 1.014 408 T CA -0.532 61.751 62.100 0.305 0.000 1.037 408 T CB 1.694 70.700 68.868 0.230 0.000 1.006 408 T HN 1.307 nan 8.240 nan 0.000 0.468 409 A N 1.249 124.439 122.820 0.617 0.000 2.547 409 A HA 0.784 5.103 4.320 -0.001 0.000 0.297 409 A C 0.042 177.925 177.584 0.499 0.000 1.056 409 A CA -0.755 51.647 52.037 0.609 0.000 0.688 409 A CB 0.845 20.004 19.000 0.266 0.000 1.282 409 A HN 1.774 nan 8.150 nan 0.000 0.400 410 M N 0.812 120.578 119.600 0.277 0.000 2.246 410 M HA 0.484 4.964 4.480 -0.001 0.000 0.350 410 M C 0.185 176.545 176.300 0.101 0.000 1.406 410 M CA 1.214 56.530 55.300 0.028 0.000 1.089 410 M CB -0.618 31.851 32.600 -0.219 0.000 1.782 410 M HN 0.933 nan 8.290 nan 0.000 0.457 411 D N 1.130 121.606 120.400 0.127 0.000 2.399 411 D HA 0.318 4.958 4.640 -0.001 0.000 0.269 411 D C 1.243 177.594 176.300 0.085 0.000 1.105 411 D CA 1.323 55.412 54.000 0.149 0.000 0.844 411 D CB 0.422 41.407 40.800 0.307 0.000 1.372 411 D HN 0.983 nan 8.370 nan 0.000 0.517 416 G N -0.807 107.985 108.800 -0.014 0.000 2.473 416 G HA2 0.742 4.702 3.960 -0.001 0.000 0.298 416 G HA3 0.742 4.702 3.960 -0.001 0.000 0.298 416 G C -0.963 173.963 174.900 0.044 0.000 1.575 416 G CA 0.682 45.793 45.100 0.019 0.000 0.846 416 G HN 2.026 nan 8.290 nan 0.000 0.585 417 V N -1.138 118.828 119.914 0.087 0.000 2.735 417 V HA 0.942 5.062 4.120 -0.001 0.000 0.310 417 V C -0.477 175.716 176.094 0.165 0.000 1.061 417 V CA -1.173 61.230 62.300 0.172 0.000 0.913 417 V CB 1.806 33.781 31.823 0.254 0.000 1.005 417 V HN 0.830 nan 8.190 nan 0.000 0.428 418 K N 2.885 123.411 120.400 0.209 0.000 2.295 418 K HA 0.804 5.124 4.320 -0.001 0.000 0.239 418 K C -1.279 175.329 176.600 0.013 0.000 0.991 418 K CA -0.918 55.380 56.287 0.017 0.000 0.845 418 K CB 2.493 34.863 32.500 -0.218 0.000 1.197 418 K HN 0.628 nan 8.250 nan 0.000 0.441 419 V N 2.758 122.626 119.914 -0.077 0.000 2.407 419 V HA 0.368 4.488 4.120 -0.001 0.000 0.278 419 V C -0.842 175.301 176.094 0.082 0.000 1.037 419 V CA -0.409 61.947 62.300 0.093 0.000 0.900 419 V CB 0.035 31.916 31.823 0.097 0.000 0.983 419 V HN 0.492 nan 8.190 nan 0.000 0.459 420 F N 4.447 124.633 119.950 0.394 0.000 2.538 420 F HA 0.705 5.232 4.527 -0.001 0.000 0.325 420 F C -0.243 175.669 175.800 0.186 0.000 1.066 420 F CA -0.918 57.305 58.000 0.372 0.000 0.946 420 F CB 1.901 41.033 39.000 0.221 0.000 1.199 420 F HN 0.285 nan 8.300 nan 0.000 0.473 421 L N 3.392 124.699 121.223 0.141 0.000 2.325 421 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 421 L C -1.082 175.820 176.870 0.054 0.000 1.004 421 L CA -0.234 54.472 54.840 -0.223 0.000 0.823 421 L CB 0.983 42.404 42.059 -1.063 0.000 1.236 421 L HN 0.453 nan 8.230 nan 0.000 0.415 422 I N 3.996 124.590 120.570 0.041 0.000 2.307 422 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 422 I C 0.075 176.217 176.117 0.043 0.000 1.021 422 I CA -0.140 61.199 61.300 0.064 0.000 1.224 422 I CB 1.411 39.441 38.000 0.050 0.000 1.376 422 I HN 0.592 nan 8.210 nan 0.000 0.470 423 S N 5.654 121.410 115.700 0.094 0.000 2.433 423 S HA 0.852 5.322 4.470 -0.001 0.000 0.310 423 S C -0.374 174.259 174.600 0.055 0.000 1.097 423 S CA -0.270 57.975 58.200 0.076 0.000 1.103 423 S CB 0.734 64.039 63.200 0.175 0.000 0.992 423 S HN 0.733 nan 8.310 nan 0.000 0.469 424 A N 3.239 126.075 122.820 0.026 0.000 2.567 424 A HA 0.822 5.142 4.320 -0.001 0.000 0.289 424 A C 0.010 177.600 177.584 0.010 0.000 1.177 424 A CA -0.544 51.505 52.037 0.019 0.000 0.694 424 A CB 0.521 19.530 19.000 0.016 0.000 1.292 424 A HN 1.333 nan 8.150 nan 0.000 0.425 425 S N 0.167 115.872 115.700 0.008 0.000 2.566 425 S HA 0.171 4.640 4.470 -0.001 0.000 0.280 425 S C 1.016 175.615 174.600 -0.001 0.000 1.343 425 S CA 0.493 58.694 58.200 0.003 0.000 1.036 425 S CB 0.656 63.858 63.200 0.003 0.000 0.866 425 S HN 0.936 nan 8.310 nan 0.000 0.526 426 S N 1.678 117.374 115.700 -0.006 0.000 2.370 426 S HA -0.154 4.316 4.470 -0.001 0.000 0.226 426 S C 1.822 176.419 174.600 -0.005 0.000 1.033 426 S CA 1.547 59.740 58.200 -0.011 0.000 1.011 426 S CB -0.518 62.672 63.200 -0.015 0.000 0.852 426 S HN 0.852 nan 8.310 nan 0.000 0.457 427 K N 0.974 121.373 120.400 -0.001 0.000 2.026 427 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 427 K C 1.424 178.030 176.600 0.010 0.000 1.048 427 K CA 1.725 58.014 56.287 0.003 0.000 0.929 427 K CB -0.171 32.330 32.500 0.002 0.000 0.713 427 K HN 0.200 nan 8.250 nan 0.000 0.439 428 D N -0.004 120.402 120.400 0.010 0.000 2.117 428 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 428 D C 1.851 178.167 176.300 0.026 0.000 0.982 428 D CA 1.436 55.445 54.000 0.015 0.000 0.828 428 D CB -0.385 40.422 40.800 0.012 0.000 0.967 428 D HN 0.279 nan 8.370 nan 0.000 0.464 429 T N 0.257 114.824 114.554 0.022 0.000 2.684 429 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 429 T C 1.990 176.724 174.700 0.057 0.000 1.036 429 T CA 1.585 63.703 62.100 0.031 0.000 1.148 429 T CB -0.673 68.196 68.868 0.001 0.000 0.863 429 T HN 0.262 nan 8.240 nan 0.000 0.436 430 G N 0.741 109.562 108.800 0.036 0.000 2.418 430 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 430 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 430 G C 1.528 176.479 174.900 0.084 0.000 1.158 430 G CA 0.670 45.802 45.100 0.053 0.000 0.771 430 G HN 0.486 nan 8.290 nan 0.000 0.545 431 Q N -0.766 119.067 119.800 0.056 0.000 2.079 431 Q HA 0.026 4.366 4.340 -0.001 0.000 0.200 431 Q C 2.476 178.510 176.000 0.056 0.000 0.974 431 Q CA 0.926 56.756 55.803 0.046 0.000 0.840 431 Q CB -0.222 28.530 28.738 0.025 0.000 0.898 431 Q HN 0.419 nan 8.270 nan 0.000 0.430 432 L N -0.300 120.963 121.223 0.066 0.000 2.027 432 L HA -0.190 4.149 4.340 -0.001 0.000 0.206 432 L C 2.153 179.077 176.870 0.090 0.000 1.074 432 L CA 1.767 56.646 54.840 0.064 0.000 0.745 432 L CB -0.744 41.352 42.059 0.061 0.000 0.898 432 L HN 0.194 nan 8.230 nan 0.000 0.433 433 Y N 0.321 120.630 120.300 0.014 0.000 2.128 433 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 433 Y C 2.407 178.341 175.900 0.056 0.000 1.154 433 Y CA 2.020 60.134 58.100 0.023 0.000 1.149 433 Y CB -0.658 37.798 38.460 -0.007 0.000 0.976 433 Y HN 0.271 nan 8.280 nan 0.000 0.505 434 A N 0.443 123.314 122.820 0.085 0.000 1.908 434 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 434 A C 2.428 180.020 177.584 0.015 0.000 1.181 434 A CA 2.169 54.227 52.037 0.035 0.000 0.627 434 A CB -1.550 17.492 19.000 0.070 0.000 0.818 434 A HN 0.623 nan 8.150 nan 0.000 0.445 435 A N -0.434 122.393 122.820 0.011 0.000 1.898 435 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 435 A C 2.198 179.792 177.584 0.016 0.000 1.181 435 A CA 1.427 53.475 52.037 0.019 0.000 0.620 435 A CB -0.564 18.442 19.000 0.011 0.000 0.819 435 A HN 0.466 nan 8.150 nan 0.000 0.442 436 L N -1.675 119.523 121.223 -0.040 0.000 2.005 436 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 436 L C 2.667 179.457 176.870 -0.134 0.000 1.072 436 L CA 1.887 56.679 54.840 -0.081 0.000 0.744 436 L CB -0.796 41.209 42.059 -0.091 0.000 0.895 436 L HN 0.630 nan 8.230 nan 0.000 0.433 437 H N -0.664 118.198 119.070 -0.346 0.000 2.319 437 H HA -0.291 4.265 4.556 -0.001 0.000 0.297 437 H C 2.333 177.562 175.328 -0.165 0.000 1.097 437 H CA 2.389 58.219 56.048 -0.363 0.000 1.285 437 H CB -0.107 29.309 29.762 -0.577 0.000 1.368 437 H HN 0.382 nan 8.280 nan 0.000 0.495 438 H N -0.083 118.897 119.070 -0.151 0.000 2.353 438 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 438 H C 2.407 177.641 175.328 -0.156 0.000 1.090 438 H CA 1.949 57.913 56.048 -0.139 0.000 1.327 438 H CB 0.010 29.740 29.762 -0.053 0.000 1.383 438 H HN 0.260 nan 8.280 nan 0.000 0.508 439 R N -0.416 119.989 120.500 -0.158 0.000 2.090 439 R HA 0.018 4.357 4.340 -0.001 0.000 0.228 439 R C 2.433 178.601 176.300 -0.219 0.000 1.110 439 R CA 1.480 57.472 56.100 -0.180 0.000 0.973 439 R CB -0.004 30.270 30.300 -0.043 0.000 0.869 439 R HN 0.400 nan 8.270 nan 0.000 0.440 440 I N 0.062 120.491 120.570 -0.236 0.000 2.333 440 I HA -0.213 3.957 4.170 -0.001 0.000 0.246 440 I C 1.878 177.834 176.117 -0.269 0.000 1.106 440 I CA 0.574 61.730 61.300 -0.240 0.000 1.411 440 I CB -0.098 37.751 38.000 -0.253 0.000 1.082 440 I HN 0.102 nan 8.210 nan 0.000 0.420 441 L N 1.076 122.077 121.223 -0.371 0.000 2.079 441 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 441 L C 2.586 179.300 176.870 -0.261 0.000 1.081 441 L CA 2.097 56.729 54.840 -0.347 0.000 0.752 441 L CB -0.815 40.969 42.059 -0.458 0.000 0.896 441 L HN 0.210 nan 8.230 nan 0.000 0.433 442 A N -1.267 121.369 122.820 -0.307 0.000 1.929 442 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 442 A C 2.230 179.722 177.584 -0.154 0.000 1.176 442 A CA 1.372 53.258 52.037 -0.251 0.000 0.628 442 A CB -0.598 18.199 19.000 -0.340 0.000 0.816 442 A HN 0.420 nan 8.150 nan 0.000 0.444 443 L N -1.167 119.972 121.223 -0.141 0.000 2.093 443 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 443 L C 2.811 179.640 176.870 -0.068 0.000 1.085 443 L CA 1.247 56.038 54.840 -0.081 0.000 0.755 443 L CB -0.461 41.562 42.059 -0.060 0.000 0.904 443 L HN 0.326 nan 8.230 nan 0.000 0.435 444 R N -0.099 120.344 120.500 -0.096 0.000 2.092 444 R HA -0.141 4.198 4.340 -0.001 0.000 0.231 444 R C 2.691 178.955 176.300 -0.061 0.000 1.119 444 R CA 1.538 57.593 56.100 -0.075 0.000 0.970 444 R CB -0.380 29.861 30.300 -0.098 0.000 0.864 444 R HN 0.459 nan 8.270 nan 0.000 0.440 445 S N 0.794 116.448 115.700 -0.076 0.000 2.356 445 S HA -0.220 4.250 4.470 -0.001 0.000 0.223 445 S C 2.083 176.659 174.600 -0.040 0.000 1.032 445 S CA 1.103 59.268 58.200 -0.058 0.000 1.005 445 S CB -0.236 62.922 63.200 -0.070 0.000 0.867 445 S HN 0.276 nan 8.310 nan 0.000 0.449 446 R N 0.240 120.715 120.500 -0.041 0.000 2.105 446 R HA -0.027 4.312 4.340 -0.001 0.000 0.239 446 R C 2.187 178.479 176.300 -0.014 0.000 1.135 446 R CA 1.588 57.673 56.100 -0.025 0.000 0.967 446 R CB -0.510 29.776 30.300 -0.023 0.000 0.861 446 R HN 0.440 nan 8.270 nan 0.000 0.442 447 V N 1.057 120.963 119.914 -0.013 0.000 2.453 447 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 447 V C 2.738 178.829 176.094 -0.004 0.000 1.048 447 V CA 2.239 64.538 62.300 -0.002 0.000 1.049 447 V CB -0.277 31.550 31.823 0.007 0.000 0.672 447 V HN 0.637 nan 8.190 nan 0.000 0.457 448 E N -0.329 119.863 120.200 -0.012 0.000 2.114 448 E HA -0.381 3.969 4.350 -0.001 0.000 0.199 448 E C 2.098 178.693 176.600 -0.007 0.000 1.008 448 E CA 2.792 59.186 56.400 -0.010 0.000 0.810 448 E CB -1.005 28.685 29.700 -0.017 0.000 0.739 448 E HN 0.777 nan 8.360 nan 0.000 0.456 449 Q N -0.295 119.500 119.800 -0.009 0.000 2.033 449 Q HA 0.283 4.622 4.340 -0.001 0.000 0.196 449 Q C 2.081 178.080 176.000 -0.002 0.000 0.970 449 Q CA 2.000 57.800 55.803 -0.006 0.000 0.828 449 Q CB -1.267 27.465 28.738 -0.009 0.000 0.895 449 Q HN 1.100 nan 8.270 nan 0.000 0.440 450 E N 0.000 120.199 120.200 -0.001 0.000 2.725 450 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 450 E CA 0.000 56.401 56.400 0.002 0.000 0.976 450 E CB 0.000 29.703 29.700 0.005 0.000 0.812 450 E HN 0.000 nan 8.360 nan 0.000 0.440