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 3d0f_1_A DATA FIRST_RESID 316 DATA SEQUENCE NAYRGPEAFL KLPKDLKDRE ALQDIXQDIG NSDDILAAVV LSATPGAVEA DATA SEQUENCE FRKNGETIRI TGDGLKAAHR FLSNDPKIGE KRIRPGALIR VKKTEKGSWQ DATA SEQUENCE IVQLP 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 316 N HA 0.000 nan 4.740 nan 0.000 0.220 316 N C 0.000 175.538 175.510 0.047 0.000 1.280 316 N CA 0.000 53.067 53.050 0.028 0.000 0.885 316 N CB 0.000 38.501 38.487 0.024 0.000 1.341 317 A N 0.823 123.669 122.820 0.044 0.000 2.531 317 A HA 0.225 4.509 4.320 -0.061 0.000 0.236 317 A C -0.459 177.180 177.584 0.091 0.000 1.062 317 A CA 0.086 52.163 52.037 0.068 0.000 0.760 317 A CB -0.517 18.513 19.000 0.049 0.000 0.995 317 A HN 0.392 nan 8.150 nan 0.000 0.501 318 Y N 1.418 121.720 120.300 0.004 0.000 2.526 318 Y HA 0.188 4.702 4.550 -0.061 0.000 0.330 318 Y C 1.371 177.276 175.900 0.008 0.000 1.156 318 Y CA 0.514 58.617 58.100 0.004 0.000 1.419 318 Y CB 0.562 39.025 38.460 0.004 0.000 1.250 318 Y HN 0.727 nan 8.280 nan 0.000 0.540 319 R N 3.395 123.580 120.500 -0.525 0.000 2.334 319 R HA 0.319 4.622 4.340 -0.061 0.000 0.212 319 R C 0.433 176.505 176.300 -0.380 0.000 0.897 319 R CA 0.381 56.277 56.100 -0.340 0.000 1.056 319 R CB 0.285 30.439 30.300 -0.244 0.000 1.046 319 R HN 0.977 nan 8.270 nan 0.000 0.513 320 G N 1.973 110.298 108.800 -0.791 0.000 2.612 320 G HA2 -0.150 3.774 3.960 -0.061 0.000 0.686 320 G HA3 -0.150 3.774 3.960 -0.061 0.000 0.686 320 G C -2.731 171.991 174.900 -0.296 0.000 1.274 320 G CA -1.339 43.579 45.100 -0.303 0.000 0.849 320 G HN -0.053 nan 8.290 nan 0.000 0.595 321 P HA 0.232 nan 4.420 nan 0.000 0.268 321 P C 1.156 178.302 177.300 -0.257 0.000 1.205 321 P CA 0.223 63.185 63.100 -0.229 0.000 0.771 321 P CB 0.614 32.014 31.700 -0.500 0.000 0.858 322 E N 1.929 121.997 120.200 -0.221 0.000 2.204 322 E HA 0.042 4.355 4.350 -0.061 0.000 0.194 322 E C 0.237 176.755 176.600 -0.138 0.000 0.989 322 E CA 0.460 56.772 56.400 -0.147 0.000 0.824 322 E CB 0.101 29.738 29.700 -0.106 0.000 0.756 322 E HN 0.426 nan 8.360 nan 0.000 0.477 323 A N -0.051 122.599 122.820 -0.284 0.000 2.601 323 A HA 0.597 4.881 4.320 -0.061 0.000 0.291 323 A C -1.878 175.420 177.584 -0.476 0.000 1.075 323 A CA -0.845 51.084 52.037 -0.181 0.000 0.671 323 A CB 0.971 19.927 19.000 -0.073 0.000 1.277 323 A HN 0.140 nan 8.150 nan 0.000 0.417 324 F N 0.404 120.358 119.950 0.007 0.000 2.539 324 F HA 0.621 5.113 4.527 -0.060 0.000 0.318 324 F C -0.131 175.674 175.800 0.007 0.000 1.135 324 F CA -0.408 57.598 58.000 0.009 0.000 0.915 324 F CB 1.913 40.919 39.000 0.009 0.000 1.176 324 F HN 0.462 nan 8.300 nan 0.000 0.440 325 L N 2.483 123.790 121.223 0.139 0.000 2.352 325 L HA 0.521 4.825 4.340 -0.061 0.000 0.269 325 L C -0.036 176.888 176.870 0.090 0.000 1.034 325 L CA -1.104 53.788 54.840 0.087 0.000 0.806 325 L CB 1.568 43.652 42.059 0.042 0.000 1.244 325 L HN 0.515 nan 8.230 nan 0.000 0.447 326 K N 2.449 122.886 120.400 0.062 0.000 2.267 326 K HA 0.436 4.719 4.320 -0.061 0.000 0.282 326 K C -0.806 175.816 176.600 0.037 0.000 1.078 326 K CA -0.448 55.868 56.287 0.048 0.000 0.903 326 K CB 0.539 33.060 32.500 0.035 0.000 1.111 326 K HN 0.481 nan 8.250 nan 0.000 0.475 327 L N 5.897 127.142 121.223 0.037 0.000 2.418 327 L HA 0.346 4.650 4.340 -0.061 0.000 0.265 327 L C -1.439 175.442 176.870 0.020 0.000 1.143 327 L CA -1.873 52.983 54.840 0.028 0.000 0.809 327 L CB 0.395 42.472 42.059 0.029 0.000 1.124 327 L HN 0.658 nan 8.230 nan 0.000 0.456 328 P HA 0.129 nan 4.420 nan 0.000 0.274 328 P C -0.101 177.205 177.300 0.010 0.000 1.246 328 P CA -0.560 62.546 63.100 0.011 0.000 0.795 328 P CB 1.078 32.783 31.700 0.009 0.000 1.006 329 K N -0.375 120.030 120.400 0.008 0.000 2.032 329 K HA -0.144 4.140 4.320 -0.061 0.000 0.209 329 K C 0.611 177.214 176.600 0.006 0.000 1.048 329 K CA 1.304 57.595 56.287 0.007 0.000 0.927 329 K CB -0.300 32.203 32.500 0.005 0.000 0.712 329 K HN 0.535 nan 8.250 nan 0.000 0.441 330 D N 0.834 121.237 120.400 0.005 0.000 2.393 330 D HA 0.030 4.633 4.640 -0.061 0.000 0.232 330 D C 0.600 176.902 176.300 0.004 0.000 1.192 330 D CA 0.056 54.058 54.000 0.004 0.000 0.882 330 D CB 0.588 41.390 40.800 0.002 0.000 1.038 330 D HN 0.027 nan 8.370 nan 0.000 0.499 331 L N 2.805 124.031 121.223 0.004 0.000 2.610 331 L HA 0.035 4.339 4.340 -0.061 0.000 0.232 331 L C 1.561 178.432 176.870 0.002 0.000 1.149 331 L CA 0.506 55.349 54.840 0.004 0.000 0.872 331 L CB -0.051 42.011 42.059 0.005 0.000 0.992 331 L HN 0.147 nan 8.230 nan 0.000 0.447 332 K N -0.792 119.608 120.400 0.000 0.000 2.358 332 K HA 0.047 4.330 4.320 -0.061 0.000 0.197 332 K C 0.289 176.888 176.600 -0.002 0.000 1.025 332 K CA -0.009 56.278 56.287 -0.002 0.000 1.104 332 K CB 0.142 32.641 32.500 -0.002 0.000 0.855 332 K HN -0.068 nan 8.250 nan 0.000 0.531 333 D N 1.198 121.597 120.400 -0.000 0.000 2.416 333 D HA 0.030 4.634 4.640 -0.061 0.000 0.240 333 D C 0.555 176.854 176.300 -0.001 0.000 1.250 333 D CA 0.174 54.174 54.000 -0.001 0.000 0.967 333 D CB 0.387 41.188 40.800 0.001 0.000 1.059 333 D HN 0.051 nan 8.370 nan 0.000 0.512 334 R N 2.332 122.830 120.500 -0.003 0.000 2.096 334 R HA -0.146 4.157 4.340 -0.061 0.000 0.235 334 R C 1.805 178.103 176.300 -0.004 0.000 1.127 334 R CA 0.901 56.998 56.100 -0.004 0.000 0.968 334 R CB 0.035 30.330 30.300 -0.007 0.000 0.861 334 R HN 0.536 nan 8.270 nan 0.000 0.440 335 E N 0.946 121.144 120.200 -0.003 0.000 2.051 335 E HA -0.199 4.114 4.350 -0.061 0.000 0.192 335 E C 1.978 178.578 176.600 -0.001 0.000 0.991 335 E CA 1.298 57.696 56.400 -0.002 0.000 0.799 335 E CB -0.040 29.659 29.700 -0.002 0.000 0.748 335 E HN 0.342 nan 8.360 nan 0.000 0.449 336 A N 0.906 123.726 122.820 0.001 0.000 1.902 336 A HA -0.152 4.131 4.320 -0.061 0.000 0.217 336 A C 2.213 179.799 177.584 0.004 0.000 1.181 336 A CA 1.260 53.299 52.037 0.003 0.000 0.623 336 A CB -0.660 18.342 19.000 0.004 0.000 0.818 336 A HN 0.314 nan 8.150 nan 0.000 0.443 337 L N -1.035 120.189 121.223 0.002 0.000 2.056 337 L HA -0.239 4.065 4.340 -0.061 0.000 0.207 337 L C 2.867 179.738 176.870 0.001 0.000 1.078 337 L CA 1.577 56.419 54.840 0.003 0.000 0.749 337 L CB -0.588 41.472 42.059 0.001 0.000 0.901 337 L HN 0.461 nan 8.230 nan 0.000 0.433 338 Q N -0.310 119.489 119.800 -0.001 0.000 2.167 338 Q HA -0.198 4.106 4.340 -0.061 0.000 0.202 338 Q C 1.749 177.749 176.000 -0.001 0.000 0.970 338 Q CA 1.311 57.113 55.803 -0.003 0.000 0.855 338 Q CB -0.050 28.685 28.738 -0.005 0.000 0.911 338 Q HN 0.440 nan 8.270 nan 0.000 0.438 339 D N 0.858 121.258 120.400 0.001 0.000 2.117 339 D HA -0.080 4.523 4.640 -0.061 0.000 0.197 339 D C 1.218 177.520 176.300 0.004 0.000 0.987 339 D CA 0.709 54.711 54.000 0.002 0.000 0.829 339 D CB -0.227 40.575 40.800 0.003 0.000 0.961 339 D HN 0.356 nan 8.370 nan 0.000 0.460 343 D N 1.580 121.979 120.400 -0.000 0.000 2.348 343 D HA 0.198 4.802 4.640 -0.061 0.000 0.211 343 D C 0.615 176.913 176.300 -0.003 0.000 0.998 343 D CA 0.573 54.572 54.000 -0.001 0.000 0.873 343 D CB 0.509 41.309 40.800 0.001 0.000 0.925 343 D HN 0.488 nan 8.370 nan 0.000 0.524 344 I N -4.403 116.163 120.570 -0.006 0.000 2.693 344 I HA 0.662 4.795 4.170 -0.061 0.000 0.303 344 I C 1.098 177.210 176.117 -0.008 0.000 1.025 344 I CA -0.986 60.309 61.300 -0.009 0.000 1.086 344 I CB 1.920 39.912 38.000 -0.015 0.000 1.268 344 I HN -0.057 nan 8.210 nan 0.000 0.440 345 G N 3.157 111.952 108.800 -0.009 0.000 2.160 345 G HA2 -0.292 3.632 3.960 -0.061 0.000 0.251 345 G HA3 -0.292 3.632 3.960 -0.061 0.000 0.251 345 G C 0.633 175.531 174.900 -0.004 0.000 1.008 345 G CA 0.492 45.588 45.100 -0.007 0.000 0.724 345 G HN 0.765 nan 8.290 nan 0.000 0.514 346 N N 0.339 119.037 118.700 -0.003 0.000 2.512 346 N HA -0.017 4.686 4.740 -0.061 0.000 0.183 346 N C 2.262 177.773 175.510 0.001 0.000 1.073 346 N CA 1.367 54.416 53.050 -0.001 0.000 0.911 346 N CB 0.015 38.501 38.487 -0.001 0.000 0.964 346 N HN 0.764 nan 8.380 nan 0.000 0.447 347 S N -0.901 114.800 115.700 0.002 0.000 2.556 347 S HA 0.126 4.560 4.470 -0.061 0.000 0.216 347 S C 0.159 174.765 174.600 0.010 0.000 0.970 347 S CA -0.548 57.656 58.200 0.006 0.000 0.912 347 S CB 0.265 63.468 63.200 0.005 0.000 0.790 347 S HN -0.085 nan 8.310 nan 0.000 0.504 348 D N 3.306 123.710 120.400 0.006 0.000 2.455 348 D HA 0.177 4.781 4.640 -0.061 0.000 0.241 348 D C 0.373 176.681 176.300 0.012 0.000 1.138 348 D CA 0.807 54.812 54.000 0.008 0.000 0.877 348 D CB 0.261 41.062 40.800 0.001 0.000 1.187 348 D HN 0.140 nan 8.370 nan 0.000 0.451 349 D N 0.318 120.731 120.400 0.023 0.000 2.946 349 D HA -0.215 4.389 4.640 -0.061 0.000 0.202 349 D C 0.030 176.367 176.300 0.063 0.000 1.068 349 D CA 0.630 54.651 54.000 0.034 0.000 1.011 349 D CB -1.145 39.655 40.800 -0.000 0.000 1.105 349 D HN 0.427 nan 8.370 nan 0.000 0.425 350 I N 1.964 122.567 120.570 0.054 0.000 2.287 350 I HA 0.225 4.359 4.170 -0.061 0.000 0.290 350 I C 0.565 176.721 176.117 0.065 0.000 1.069 350 I CA -0.284 61.055 61.300 0.064 0.000 1.237 350 I CB 0.607 38.629 38.000 0.036 0.000 1.418 350 I HN -0.156 nan 8.210 nan 0.000 0.481 351 L N 5.332 126.613 121.223 0.096 0.000 2.331 351 L HA 0.704 5.008 4.340 -0.061 0.000 0.275 351 L C 0.516 177.398 176.870 0.020 0.000 1.022 351 L CA -0.847 54.031 54.840 0.063 0.000 0.812 351 L CB 1.689 43.802 42.059 0.090 0.000 1.257 351 L HN 0.545 nan 8.230 nan 0.000 0.435 352 A N 1.829 124.647 122.820 -0.003 0.000 2.388 352 A HA 0.760 5.043 4.320 -0.061 0.000 0.257 352 A C -0.109 177.450 177.584 -0.042 0.000 1.095 352 A CA 0.037 52.066 52.037 -0.014 0.000 0.791 352 A CB 0.599 19.598 19.000 -0.003 0.000 1.029 352 A HN 0.858 nan 8.150 nan 0.000 0.489 353 A N 1.297 124.096 122.820 -0.034 0.000 2.594 353 A HA 0.641 4.925 4.320 -0.061 0.000 0.295 353 A C -1.093 176.493 177.584 0.004 0.000 1.071 353 A CA -0.439 51.573 52.037 -0.041 0.000 0.685 353 A CB 1.251 20.185 19.000 -0.111 0.000 1.285 353 A HN 1.281 nan 8.150 nan 0.000 0.405 354 V N 1.388 121.331 119.914 0.049 0.000 2.459 354 V HA 0.422 4.505 4.120 -0.061 0.000 0.295 354 V C 0.163 176.280 176.094 0.038 0.000 1.029 354 V CA -0.750 61.576 62.300 0.043 0.000 0.874 354 V CB 1.463 33.318 31.823 0.052 0.000 0.985 354 V HN 0.679 nan 8.190 nan 0.000 0.438 355 V N 6.270 126.193 119.914 0.015 0.000 2.572 355 V HA 0.125 4.209 4.120 -0.061 0.000 0.291 355 V C 1.049 177.150 176.094 0.012 0.000 1.039 355 V CA 0.335 62.642 62.300 0.013 0.000 1.055 355 V CB 0.923 32.752 31.823 0.010 0.000 0.969 355 V HN 0.755 nan 8.190 nan 0.000 0.482 356 L N 3.575 124.807 121.223 0.015 0.000 2.316 356 L HA 0.223 4.527 4.340 -0.061 0.000 0.207 356 L C 0.889 177.762 176.870 0.006 0.000 1.070 356 L CA 0.599 55.443 54.840 0.007 0.000 0.820 356 L CB 0.266 42.333 42.059 0.015 0.000 0.992 356 L HN 0.803 nan 8.230 nan 0.000 0.466 357 S N -0.654 115.052 115.700 0.011 0.000 2.556 357 S HA 0.827 5.261 4.470 -0.061 0.000 0.271 357 S C -0.975 173.635 174.600 0.018 0.000 1.135 357 S CA -0.396 57.811 58.200 0.012 0.000 0.858 357 S CB 2.796 66.003 63.200 0.011 0.000 1.114 357 S HN 0.102 nan 8.310 nan 0.000 0.468 358 A N 1.425 124.258 122.820 0.021 0.000 2.488 358 A HA 0.879 5.163 4.320 -0.061 0.000 0.295 358 A C -0.232 177.369 177.584 0.028 0.000 1.045 358 A CA -0.255 51.798 52.037 0.028 0.000 0.703 358 A CB 1.234 20.254 19.000 0.034 0.000 1.271 358 A HN 1.873 nan 8.150 nan 0.000 0.400 359 T N -0.722 113.851 114.554 0.031 0.000 2.838 359 T HA 0.744 5.057 4.350 -0.061 0.000 0.292 359 T C -2.543 172.180 174.700 0.038 0.000 1.113 359 T CA -1.650 60.469 62.100 0.030 0.000 1.008 359 T CB 1.540 70.423 68.868 0.025 0.000 1.259 359 T HN 0.109 nan 8.240 nan 0.000 0.520 360 P HA 0.140 nan 4.420 nan 0.000 0.225 360 P C 1.379 178.706 177.300 0.045 0.000 1.148 360 P CA 0.862 63.990 63.100 0.045 0.000 0.779 360 P CB -0.220 31.504 31.700 0.039 0.000 0.780 361 G N -1.681 107.141 108.800 0.037 0.000 2.796 361 G HA2 0.424 4.348 3.960 -0.061 0.000 0.210 361 G HA3 0.424 4.348 3.960 -0.061 0.000 0.210 361 G C 0.225 175.147 174.900 0.037 0.000 1.146 361 G CA 0.593 45.714 45.100 0.035 0.000 0.779 361 G HN 0.453 nan 8.290 nan 0.000 0.535 362 A N -0.633 122.210 122.820 0.037 0.000 2.555 362 A HA 0.603 4.886 4.320 -0.061 0.000 0.297 362 A C -1.747 175.859 177.584 0.035 0.000 1.060 362 A CA -0.339 51.721 52.037 0.037 0.000 0.710 362 A CB 1.543 20.561 19.000 0.031 0.000 1.282 362 A HN 0.363 nan 8.150 nan 0.000 0.399 363 V N 2.325 122.261 119.914 0.036 0.000 2.487 363 V HA 0.445 4.529 4.120 -0.061 0.000 0.298 363 V C -0.219 175.885 176.094 0.016 0.000 1.028 363 V CA -0.478 61.839 62.300 0.028 0.000 0.860 363 V CB 1.720 33.563 31.823 0.033 0.000 0.991 363 V HN 0.900 nan 8.190 nan 0.000 0.427 364 E N 3.114 123.320 120.200 0.010 0.000 2.175 364 E HA 0.756 5.070 4.350 -0.061 0.000 0.278 364 E C -0.460 176.138 176.600 -0.004 0.000 0.969 364 E CA -0.430 55.969 56.400 -0.001 0.000 0.796 364 E CB 2.315 32.021 29.700 0.009 0.000 1.104 364 E HN 0.799 nan 8.360 nan 0.000 0.395 365 A N 3.069 125.870 122.820 -0.031 0.000 2.475 365 A HA 0.550 4.833 4.320 -0.061 0.000 0.301 365 A C -1.621 175.952 177.584 -0.019 0.000 1.059 365 A CA -0.678 51.346 52.037 -0.022 0.000 0.710 365 A CB 0.970 19.933 19.000 -0.061 0.000 1.288 365 A HN 0.590 nan 8.150 nan 0.000 0.408 366 F N 2.945 122.825 119.950 -0.116 0.000 2.415 366 F HA 0.622 5.143 4.527 -0.010 0.000 0.348 366 F C 0.819 176.539 175.800 -0.134 0.000 1.119 366 F CA -0.390 57.539 58.000 -0.117 0.000 1.069 366 F CB 0.960 39.914 39.000 -0.078 0.000 1.124 366 F HN 0.744 nan 8.300 nan 0.000 0.472 367 R N 4.599 124.723 120.500 -0.626 0.000 2.782 367 R HA 0.472 4.776 4.340 -0.061 0.000 0.258 367 R C 0.507 176.509 176.300 -0.497 0.000 1.055 367 R CA -1.025 54.809 56.100 -0.442 0.000 1.065 367 R CB 0.818 30.856 30.300 -0.437 0.000 1.172 367 R HN 0.424 nan 8.270 nan 0.000 0.510 368 K N 0.942 121.211 120.400 -0.219 0.000 2.152 368 K HA -0.147 4.137 4.320 -0.061 0.000 0.206 368 K C 1.331 177.842 176.600 -0.148 0.000 1.048 368 K CA 1.656 57.878 56.287 -0.109 0.000 0.933 368 K CB -0.354 32.121 32.500 -0.041 0.000 0.721 368 K HN 0.715 nan 8.250 nan 0.000 0.447 369 N N 0.150 118.729 118.700 -0.202 0.000 2.571 369 N HA -0.085 4.618 4.740 -0.061 0.000 0.189 369 N C 1.041 176.424 175.510 -0.211 0.000 1.154 369 N CA 1.304 54.262 53.050 -0.152 0.000 0.907 369 N CB 0.102 38.526 38.487 -0.105 0.000 0.977 369 N HN 0.260 nan 8.380 nan 0.000 0.449 370 G N -0.398 108.135 108.800 -0.444 0.000 2.175 370 G HA2 -0.291 3.633 3.960 -0.061 0.000 0.244 370 G HA3 -0.291 3.633 3.960 -0.061 0.000 0.244 370 G C -0.292 174.272 174.900 -0.559 0.000 0.982 370 G CA 0.205 45.010 45.100 -0.493 0.000 0.641 370 G HN 0.596 nan 8.290 nan 0.000 0.527 371 E N 0.910 120.793 120.200 -0.528 0.000 2.331 371 E HA 0.487 4.800 4.350 -0.061 0.000 0.272 371 E C -0.370 175.979 176.600 -0.418 0.000 1.036 371 E CA -0.036 56.156 56.400 -0.346 0.000 0.864 371 E CB 0.505 30.051 29.700 -0.257 0.000 1.035 371 E HN 0.108 nan 8.360 nan 0.000 0.408 372 T N 5.193 119.633 114.554 -0.190 0.000 2.749 372 T HA 0.374 4.687 4.350 -0.061 0.000 0.287 372 T C 0.117 174.725 174.700 -0.154 0.000 0.970 372 T CA -0.507 61.528 62.100 -0.110 0.000 0.980 372 T CB 0.115 69.006 68.868 0.038 0.000 0.924 372 T HN 0.406 nan 8.240 nan 0.000 0.456 373 I N 0.626 121.056 120.570 -0.235 0.000 2.707 373 I HA 0.762 4.896 4.170 -0.061 0.000 0.309 373 I C -0.178 175.867 176.117 -0.120 0.000 1.001 373 I CA -1.347 59.796 61.300 -0.263 0.000 1.129 373 I CB 1.773 39.365 38.000 -0.681 0.000 1.308 373 I HN 0.366 nan 8.210 nan 0.000 0.466 374 R N 4.445 124.926 120.500 -0.033 0.000 2.439 374 R HA 0.688 4.992 4.340 -0.061 0.000 0.310 374 R C -1.579 174.762 176.300 0.068 0.000 0.955 374 R CA -0.575 55.535 56.100 0.018 0.000 0.853 374 R CB 1.496 31.815 30.300 0.031 0.000 1.171 374 R HN 0.737 nan 8.270 nan 0.000 0.449 375 I N 3.851 124.460 120.570 0.064 0.000 2.377 375 I HA 0.408 4.542 4.170 -0.061 0.000 0.293 375 I C 0.164 176.325 176.117 0.074 0.000 0.987 375 I CA -0.292 61.067 61.300 0.098 0.000 1.185 375 I CB 2.044 40.103 38.000 0.098 0.000 1.341 375 I HN 0.722 nan 8.210 nan 0.000 0.455 376 T N 1.268 115.868 114.554 0.076 0.000 2.754 376 T HA 0.771 5.084 4.350 -0.061 0.000 0.296 376 T C 0.492 175.224 174.700 0.053 0.000 1.205 376 T CA -0.224 61.910 62.100 0.058 0.000 1.009 376 T CB 1.184 70.082 68.868 0.049 0.000 1.368 376 T HN 1.038 nan 8.240 nan 0.000 0.509 377 G N 1.354 110.179 108.800 0.042 0.000 2.672 377 G HA2 -0.359 3.565 3.960 -0.061 0.000 0.324 377 G HA3 -0.359 3.565 3.960 -0.061 0.000 0.324 377 G C 0.576 175.497 174.900 0.035 0.000 1.286 377 G CA 1.111 46.231 45.100 0.033 0.000 1.004 377 G HN 0.879 nan 8.290 nan 0.000 0.548 378 D N 0.963 121.379 120.400 0.028 0.000 2.182 378 D HA -0.028 4.576 4.640 -0.061 0.000 0.201 378 D C 2.521 178.844 176.300 0.039 0.000 0.986 378 D CA 1.942 55.956 54.000 0.024 0.000 0.847 378 D CB -1.043 39.765 40.800 0.014 0.000 0.942 378 D HN 0.692 nan 8.370 nan 0.000 0.467 379 G N 0.145 108.975 108.800 0.050 0.000 2.470 379 G HA2 -0.158 3.766 3.960 -0.061 0.000 0.220 379 G HA3 -0.158 3.766 3.960 -0.061 0.000 0.220 379 G C 1.479 176.426 174.900 0.078 0.000 1.121 379 G CA 0.189 45.331 45.100 0.070 0.000 0.766 379 G HN 0.296 nan 8.290 nan 0.000 0.553 380 L N -0.787 120.481 121.223 0.075 0.000 2.585 380 L HA 0.218 4.521 4.340 -0.061 0.000 0.226 380 L C 2.474 179.412 176.870 0.112 0.000 1.113 380 L CA 0.040 54.933 54.840 0.089 0.000 0.876 380 L CB 0.107 42.215 42.059 0.083 0.000 1.072 380 L HN 0.130 nan 8.230 nan 0.000 0.468 381 K N 0.842 121.297 120.400 0.090 0.000 2.097 381 K HA -0.065 4.219 4.320 -0.061 0.000 0.205 381 K C 2.265 178.979 176.600 0.191 0.000 1.050 381 K CA 1.279 57.620 56.287 0.090 0.000 0.938 381 K CB -0.106 32.406 32.500 0.019 0.000 0.718 381 K HN 0.253 nan 8.250 nan 0.000 0.442 382 A N 1.411 124.328 122.820 0.161 0.000 1.972 382 A HA -0.079 4.204 4.320 -0.061 0.000 0.219 382 A C 2.157 179.885 177.584 0.241 0.000 1.169 382 A CA 1.770 53.924 52.037 0.196 0.000 0.635 382 A CB -0.438 18.627 19.000 0.108 0.000 0.810 382 A HN 0.315 nan 8.150 nan 0.000 0.446 383 A N 0.048 122.983 122.820 0.192 0.000 2.278 383 A HA 0.133 4.417 4.320 -0.061 0.000 0.212 383 A C 1.614 179.318 177.584 0.201 0.000 1.213 383 A CA 0.663 52.801 52.037 0.168 0.000 0.840 383 A CB -0.952 18.110 19.000 0.104 0.000 0.866 383 A HN 0.831 nan 8.150 nan 0.000 0.489 384 H N 0.534 119.683 119.070 0.131 0.000 2.362 384 H HA -0.220 4.300 4.556 -0.060 0.000 0.294 384 H C 1.617 176.989 175.328 0.074 0.000 1.113 384 H CA 1.938 58.040 56.048 0.089 0.000 1.253 384 H CB -0.444 29.352 29.762 0.056 0.000 1.363 384 H HN 0.545 nan 8.280 nan 0.000 0.494 385 R N -0.208 120.067 120.500 -0.375 0.000 2.148 385 R HA 0.014 4.317 4.340 -0.061 0.000 0.223 385 R C 1.655 177.726 176.300 -0.381 0.000 1.088 385 R CA 1.065 56.930 56.100 -0.391 0.000 0.985 385 R CB -0.121 29.851 30.300 -0.547 0.000 0.880 385 R HN 0.266 nan 8.270 nan 0.000 0.451 386 F N -0.202 119.685 119.950 -0.105 0.000 2.797 386 F HA 0.123 4.613 4.527 -0.062 0.000 0.302 386 F C 1.307 177.095 175.800 -0.019 0.000 1.130 386 F CA 0.557 58.527 58.000 -0.049 0.000 1.387 386 F CB 0.325 39.300 39.000 -0.042 0.000 1.107 386 F HN -0.081 nan 8.300 nan 0.000 0.577 387 L N -1.343 119.936 121.223 0.094 0.000 2.966 387 L HA 0.111 4.415 4.340 -0.061 0.000 0.262 387 L C 1.910 178.802 176.870 0.037 0.000 1.165 387 L CA 0.260 55.144 54.840 0.074 0.000 0.978 387 L CB 0.132 42.246 42.059 0.092 0.000 1.337 387 L HN 0.043 nan 8.230 nan 0.000 0.563 388 S N -1.582 114.121 115.700 0.005 0.000 2.548 388 S HA 0.029 4.462 4.470 -0.061 0.000 0.215 388 S C 0.801 175.391 174.600 -0.018 0.000 0.976 388 S CA -0.130 58.070 58.200 0.001 0.000 0.908 388 S CB -0.129 63.067 63.200 -0.006 0.000 0.781 388 S HN 0.495 nan 8.310 nan 0.000 0.519 389 N N 1.652 120.333 118.700 -0.032 0.000 2.776 389 N HA -0.151 4.553 4.740 -0.061 0.000 0.249 389 N C -0.806 174.672 175.510 -0.052 0.000 1.111 389 N CA 1.141 54.170 53.050 -0.035 0.000 0.711 389 N CB -1.924 36.554 38.487 -0.015 0.000 1.065 389 N HN 0.678 nan 8.380 nan 0.000 0.556 390 D N 1.257 121.606 120.400 -0.085 0.000 2.434 390 D HA 0.109 4.712 4.640 -0.061 0.000 0.252 390 D C -1.197 175.049 176.300 -0.090 0.000 1.185 390 D CA -1.444 52.500 54.000 -0.094 0.000 0.886 390 D CB 0.930 41.643 40.800 -0.145 0.000 1.148 390 D HN 0.099 nan 8.370 nan 0.000 0.483 391 P HA -0.096 nan 4.420 nan 0.000 0.220 391 P C 0.853 178.117 177.300 -0.059 0.000 1.148 391 P CA 1.195 64.264 63.100 -0.051 0.000 0.803 391 P CB 0.234 31.913 31.700 -0.035 0.000 0.782 392 K N -0.817 119.539 120.400 -0.073 0.000 2.148 392 K HA -0.042 4.242 4.320 -0.061 0.000 0.204 392 K C 1.925 178.467 176.600 -0.096 0.000 1.050 392 K CA 1.024 57.267 56.287 -0.073 0.000 0.942 392 K CB -0.414 32.040 32.500 -0.076 0.000 0.724 392 K HN 0.183 nan 8.250 nan 0.000 0.446 393 I N 0.267 120.745 120.570 -0.153 0.000 2.406 393 I HA -0.103 4.030 4.170 -0.061 0.000 0.249 393 I C 1.549 177.609 176.117 -0.094 0.000 1.122 393 I CA 0.734 61.915 61.300 -0.197 0.000 1.431 393 I CB -0.569 37.172 38.000 -0.433 0.000 1.087 393 I HN 0.348 nan 8.210 nan 0.000 0.424 394 G N 1.062 109.817 108.800 -0.075 0.000 2.596 394 G HA2 -0.333 3.591 3.960 -0.061 0.000 0.295 394 G HA3 -0.333 3.591 3.960 -0.061 0.000 0.295 394 G C 0.673 175.566 174.900 -0.011 0.000 1.240 394 G CA 0.338 45.418 45.100 -0.034 0.000 0.985 394 G HN 0.338 nan 8.290 nan 0.000 0.555 395 E N 1.042 121.246 120.200 0.007 0.000 2.512 395 E HA 0.018 4.331 4.350 -0.061 0.000 0.195 395 E C 2.191 178.822 176.600 0.051 0.000 1.083 395 E CA 0.486 56.900 56.400 0.024 0.000 0.873 395 E CB -0.016 29.695 29.700 0.018 0.000 0.897 395 E HN 0.591 nan 8.360 nan 0.000 0.514 396 K N 1.128 121.570 120.400 0.070 0.000 2.504 396 K HA -0.054 4.230 4.320 -0.061 0.000 0.195 396 K C 1.098 177.849 176.600 0.252 0.000 1.036 396 K CA 0.106 56.482 56.287 0.149 0.000 0.984 396 K CB -0.044 32.574 32.500 0.196 0.000 0.788 396 K HN 0.165 nan 8.250 nan 0.000 0.488 397 R N 1.077 121.677 120.500 0.167 0.000 2.784 397 R HA 0.076 4.380 4.340 -0.061 0.000 0.266 397 R C -0.172 176.235 176.300 0.177 0.000 1.044 397 R CA -0.286 55.937 56.100 0.205 0.000 1.151 397 R CB 0.117 30.461 30.300 0.072 0.000 1.037 397 R HN -0.106 nan 8.270 nan 0.000 0.478 398 I N 2.444 123.124 120.570 0.183 0.000 2.618 398 I HA 0.047 4.181 4.170 -0.061 0.000 0.284 398 I C 0.657 176.813 176.117 0.065 0.000 1.146 398 I CA 0.505 61.863 61.300 0.097 0.000 1.425 398 I CB 0.090 38.144 38.000 0.089 0.000 1.383 398 I HN 0.756 nan 8.210 nan 0.000 0.562 399 R N 5.059 125.585 120.500 0.043 0.000 2.741 399 R HA 0.519 4.823 4.340 -0.061 0.000 0.274 399 R C -3.162 173.149 176.300 0.018 0.000 1.029 399 R CA -2.000 54.118 56.100 0.030 0.000 0.880 399 R CB 0.247 30.564 30.300 0.029 0.000 1.264 399 R HN 0.064 nan 8.270 nan 0.000 0.465 400 P HA 0.054 nan 4.420 nan 0.000 0.262 400 P C 0.544 177.844 177.300 0.000 0.000 1.182 400 P CA 1.787 64.889 63.100 0.004 0.000 0.761 400 P CB 0.564 32.263 31.700 -0.001 0.000 0.795 401 G N 2.068 110.867 108.800 -0.003 0.000 2.213 401 G HA2 -0.171 3.752 3.960 -0.061 0.000 0.226 401 G HA3 -0.171 3.752 3.960 -0.061 0.000 0.226 401 G C 0.418 175.317 174.900 -0.001 0.000 0.992 401 G CA -0.079 45.017 45.100 -0.006 0.000 0.632 401 G HN 0.838 nan 8.290 nan 0.000 0.511 402 A N 0.426 123.247 122.820 0.003 0.000 2.520 402 A HA 0.562 4.846 4.320 -0.061 0.000 0.245 402 A C 0.381 177.962 177.584 -0.005 0.000 1.072 402 A CA 0.529 52.566 52.037 0.000 0.000 0.761 402 A CB 0.493 19.496 19.000 0.005 0.000 1.004 402 A HN 1.519 nan 8.150 nan 0.000 0.499 403 L N 5.168 126.384 121.223 -0.011 0.000 2.278 403 L HA 0.601 4.905 4.340 -0.061 0.000 0.287 403 L C -0.058 176.796 176.870 -0.027 0.000 1.072 403 L CA 0.062 54.895 54.840 -0.013 0.000 0.819 403 L CB -0.022 42.030 42.059 -0.011 0.000 1.176 403 L HN 0.619 nan 8.230 nan 0.000 0.435 404 I N 2.160 122.715 120.570 -0.024 0.000 3.170 404 I HA 0.730 4.863 4.170 -0.061 0.000 0.312 404 I C -0.658 175.446 176.117 -0.021 0.000 1.085 404 I CA -1.154 60.126 61.300 -0.033 0.000 0.999 404 I CB 1.831 39.813 38.000 -0.030 0.000 1.233 404 I HN 0.360 nan 8.210 nan 0.000 0.467 405 R N 1.958 122.449 120.500 -0.015 0.000 2.670 405 R HA 0.760 5.064 4.340 -0.061 0.000 0.289 405 R C -1.024 175.299 176.300 0.038 0.000 0.965 405 R CA -0.773 55.332 56.100 0.008 0.000 0.899 405 R CB 2.298 32.602 30.300 0.007 0.000 1.173 405 R HN 0.733 nan 8.270 nan 0.000 0.456 406 V N -1.650 118.312 119.914 0.080 0.000 2.962 406 V HA 0.734 4.818 4.120 -0.061 0.000 0.313 406 V C -0.570 175.706 176.094 0.302 0.000 1.099 406 V CA -0.990 61.420 62.300 0.184 0.000 0.971 406 V CB 2.646 34.564 31.823 0.159 0.000 1.028 406 V HN 0.720 nan 8.190 nan 0.000 0.430 407 K N 1.628 122.225 120.400 0.329 0.000 2.502 407 K HA 0.514 4.798 4.320 -0.061 0.000 0.257 407 K C -1.282 175.270 176.600 -0.079 0.000 0.938 407 K CA -0.802 55.588 56.287 0.171 0.000 0.819 407 K CB 2.610 35.141 32.500 0.052 0.000 1.333 407 K HN 0.923 nan 8.250 nan 0.000 0.434 408 K N 2.486 122.536 120.400 -0.583 0.000 2.227 408 K HA 0.149 4.432 4.320 -0.061 0.000 0.280 408 K C -0.214 176.115 176.600 -0.452 0.000 1.041 408 K CA -0.367 55.333 56.287 -0.978 0.000 0.905 408 K CB 0.978 32.574 32.500 -1.507 0.000 1.068 408 K HN 0.765 nan 8.250 nan 0.000 0.470 409 T N 0.033 114.390 114.554 -0.329 0.000 2.788 409 T HA 0.025 4.338 4.350 -0.061 0.000 0.287 409 T C 1.205 175.795 174.700 -0.184 0.000 1.007 409 T CA -0.553 61.431 62.100 -0.192 0.000 1.005 409 T CB 1.230 70.023 68.868 -0.125 0.000 1.012 409 T HN 0.678 nan 8.240 nan 0.000 0.530 410 E N 0.604 120.730 120.200 -0.123 0.000 2.118 410 E HA -0.164 4.150 4.350 -0.061 0.000 0.195 410 E C 1.722 178.263 176.600 -0.097 0.000 0.992 410 E CA 1.384 57.723 56.400 -0.102 0.000 0.804 410 E CB -0.141 29.517 29.700 -0.070 0.000 0.741 410 E HN 0.718 nan 8.360 nan 0.000 0.458 411 K N -1.289 119.058 120.400 -0.089 0.000 2.486 411 K HA 0.007 4.291 4.320 -0.061 0.000 0.194 411 K C 1.223 177.770 176.600 -0.087 0.000 1.033 411 K CA 0.559 56.803 56.287 -0.072 0.000 1.004 411 K CB 0.248 32.717 32.500 -0.052 0.000 0.798 411 K HN 0.302 nan 8.250 nan 0.000 0.495 412 G N 0.388 109.104 108.800 -0.140 0.000 2.201 412 G HA2 -0.199 3.725 3.960 -0.061 0.000 0.212 412 G HA3 -0.199 3.725 3.960 -0.061 0.000 0.212 412 G C 0.042 174.820 174.900 -0.204 0.000 0.994 412 G CA -0.233 44.764 45.100 -0.171 0.000 0.644 412 G HN 0.226 nan 8.290 nan 0.000 0.508 413 S N -0.064 115.539 115.700 -0.162 0.000 2.585 413 S HA 0.632 5.065 4.470 -0.061 0.000 0.277 413 S C -0.224 174.275 174.600 -0.168 0.000 1.241 413 S CA -0.473 57.677 58.200 -0.084 0.000 1.041 413 S CB 0.832 64.029 63.200 -0.006 0.000 0.987 413 S HN 0.323 nan 8.310 nan 0.000 0.512 414 W N 1.779 123.076 121.300 -0.005 0.000 2.251 414 W HA 0.431 5.061 4.660 -0.050 0.000 0.329 414 W C 0.552 177.071 176.519 -0.000 0.000 1.234 414 W CA -0.384 56.958 57.345 -0.006 0.000 1.228 414 W CB 0.460 29.914 29.460 -0.009 0.000 1.135 414 W HN 0.446 nan 8.180 nan 0.000 0.576 415 Q N 2.346 122.284 119.800 0.230 0.000 2.397 415 Q HA 0.492 4.795 4.340 -0.061 0.000 0.275 415 Q C -0.877 175.211 176.000 0.147 0.000 1.090 415 Q CA -1.182 54.707 55.803 0.145 0.000 0.809 415 Q CB 2.592 31.374 28.738 0.073 0.000 1.362 415 Q HN 0.360 nan 8.270 nan 0.000 0.431 416 I N 2.768 123.399 120.570 0.103 0.000 2.396 416 I HA 0.193 4.326 4.170 -0.061 0.000 0.289 416 I C 0.384 176.531 176.117 0.050 0.000 1.056 416 I CA -0.344 60.998 61.300 0.069 0.000 1.365 416 I CB 0.332 38.361 38.000 0.048 0.000 1.407 416 I HN 0.395 nan 8.210 nan 0.000 0.509 417 V N 3.845 123.783 119.914 0.040 0.000 3.165 417 V HA 0.705 4.788 4.120 -0.061 0.000 0.307 417 V C -0.898 175.194 176.094 -0.003 0.000 1.281 417 V CA -0.611 61.703 62.300 0.023 0.000 1.056 417 V CB 1.818 33.662 31.823 0.035 0.000 1.178 417 V HN 0.826 nan 8.190 nan 0.000 0.475 418 Q N -0.062 119.734 119.800 -0.006 0.000 2.462 418 Q HA 0.643 4.946 4.340 -0.061 0.000 0.285 418 Q C -1.544 174.451 176.000 -0.009 0.000 1.035 418 Q CA -0.976 54.815 55.803 -0.021 0.000 0.799 418 Q CB 2.342 31.054 28.738 -0.043 0.000 1.452 418 Q HN 0.740 nan 8.270 nan 0.000 0.404 419 L N 2.502 123.719 121.223 -0.011 0.000 2.461 419 L HA 0.294 4.598 4.340 -0.061 0.000 0.272 419 L C -1.484 175.383 176.870 -0.005 0.000 1.197 419 L CA -1.386 53.451 54.840 -0.005 0.000 0.836 419 L CB -0.097 41.958 42.059 -0.006 0.000 1.105 419 L HN 0.657 nan 8.230 nan 0.000 0.477 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 420 P CB 0.000 31.700 31.700 0.001 0.000 0.726