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 2pjw_1_V DATA FIRST_RESID 348 DATA SEQUENCE VDLSDEEKDS IYXFASLVEK XKSRPLNEIL EDSKLQNLAQ RVFASKARLN DATA SEQUENCE YALNDKAQKY NTLIEXNGKI SEIXNIYDRL LEQQLQSINL S 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 348 V HA 0.000 nan 4.120 nan 0.000 0.244 348 V C 0.000 176.088 176.094 -0.010 0.000 1.182 348 V CA 0.000 62.318 62.300 0.030 0.000 1.235 348 V CB 0.000 31.862 31.823 0.065 0.000 1.184 349 D N 0.595 121.016 120.400 0.035 0.000 2.861 349 D HA 0.434 5.075 4.640 0.002 0.000 0.216 349 D C -1.189 175.131 176.300 0.034 0.000 1.323 349 D CA -0.109 53.903 54.000 0.019 0.000 0.917 349 D CB 2.287 43.096 40.800 0.015 0.000 1.582 349 D HN 0.207 nan 8.370 nan 0.000 0.576 350 L N 2.248 123.489 121.223 0.031 0.000 2.397 350 L HA 0.421 4.762 4.340 0.002 0.000 0.271 350 L C 0.637 177.527 176.870 0.033 0.000 1.148 350 L CA 0.223 55.086 54.840 0.037 0.000 0.825 350 L CB 1.095 43.176 42.059 0.038 0.000 1.117 350 L HN 0.439 nan 8.230 nan 0.000 0.456 351 S N 1.254 116.973 115.700 0.033 0.000 2.693 351 S HA 0.280 4.752 4.470 0.002 0.000 0.276 351 S C 0.554 175.175 174.600 0.035 0.000 1.192 351 S CA -0.378 57.840 58.200 0.029 0.000 0.994 351 S CB 0.921 64.136 63.200 0.025 0.000 1.012 351 S HN 0.673 nan 8.310 nan 0.000 0.550 352 D N 0.777 121.196 120.400 0.031 0.000 2.219 352 D HA -0.000 4.641 4.640 0.002 0.000 0.205 352 D C 1.564 177.889 176.300 0.042 0.000 0.970 352 D CA 1.159 55.181 54.000 0.036 0.000 0.851 352 D CB -0.152 40.662 40.800 0.023 0.000 0.943 352 D HN 0.664 nan 8.370 nan 0.000 0.488 353 E N 0.869 121.088 120.200 0.032 0.000 2.077 353 E HA -0.143 4.209 4.350 0.002 0.000 0.193 353 E C 1.820 178.442 176.600 0.036 0.000 0.989 353 E CA 0.903 57.321 56.400 0.029 0.000 0.800 353 E CB -0.199 29.512 29.700 0.019 0.000 0.746 353 E HN 0.440 nan 8.360 nan 0.000 0.452 354 E N 0.834 121.055 120.200 0.035 0.000 2.047 354 E HA -0.124 4.227 4.350 0.002 0.000 0.191 354 E C 1.925 178.559 176.600 0.057 0.000 0.987 354 E CA 0.982 57.402 56.400 0.034 0.000 0.799 354 E CB -0.143 29.576 29.700 0.030 0.000 0.752 354 E HN 0.182 nan 8.360 nan 0.000 0.449 355 K N 0.966 121.414 120.400 0.080 0.000 2.103 355 K HA -0.166 4.155 4.320 0.002 0.000 0.207 355 K C 1.609 178.337 176.600 0.213 0.000 1.048 355 K CA 1.633 58.003 56.287 0.138 0.000 0.930 355 K CB -0.104 32.483 32.500 0.146 0.000 0.716 355 K HN 0.039 nan 8.250 nan 0.000 0.444 356 D N 0.090 120.581 120.400 0.151 0.000 2.269 356 D HA -0.043 4.599 4.640 0.002 0.000 0.208 356 D C 1.421 177.810 176.300 0.148 0.000 0.963 356 D CA 0.763 54.856 54.000 0.155 0.000 0.864 356 D CB 0.166 41.012 40.800 0.078 0.000 0.936 356 D HN -0.003 nan 8.370 nan 0.000 0.505 357 S N -0.533 115.230 115.700 0.104 0.000 2.496 357 S HA 0.086 4.558 4.470 0.002 0.000 0.224 357 S C 1.791 176.456 174.600 0.109 0.000 0.996 357 S CA 0.093 58.340 58.200 0.078 0.000 0.927 357 S CB 0.229 63.440 63.200 0.018 0.000 0.774 357 S HN 0.262 nan 8.310 nan 0.000 0.524 358 I N -0.073 120.559 120.570 0.103 0.000 2.188 358 I HA -0.049 4.123 4.170 0.002 0.000 0.237 358 I C 0.750 176.881 176.117 0.023 0.000 1.073 358 I CA 0.713 62.041 61.300 0.045 0.000 1.359 358 I CB -0.265 37.676 38.000 -0.098 0.000 1.083 358 I HN 0.195 nan 8.210 nan 0.000 0.412 362 A N 0.790 123.488 122.820 -0.204 0.000 1.859 362 A HA -0.253 4.068 4.320 0.002 0.000 0.218 362 A C 2.319 179.770 177.584 -0.221 0.000 1.209 362 A CA 3.516 55.383 52.037 -0.283 0.000 0.639 362 A CB -1.685 17.246 19.000 -0.115 0.000 0.835 362 A HN 0.670 nan 8.150 nan 0.000 0.450 363 S N -0.697 114.954 115.700 -0.082 0.000 2.369 363 S HA -0.223 4.248 4.470 0.002 0.000 0.225 363 S C 1.989 176.540 174.600 -0.081 0.000 1.043 363 S CA 1.971 60.143 58.200 -0.047 0.000 1.074 363 S CB -0.628 62.580 63.200 0.014 0.000 0.962 363 S HN 0.816 nan 8.310 nan 0.000 0.433 364 L N 2.102 123.278 121.223 -0.079 0.000 2.081 364 L HA -0.042 4.299 4.340 0.002 0.000 0.212 364 L C 2.248 179.041 176.870 -0.129 0.000 1.080 364 L CA 1.798 56.596 54.840 -0.071 0.000 0.754 364 L CB -1.057 40.992 42.059 -0.017 0.000 0.893 364 L HN 0.291 nan 8.230 nan 0.000 0.433 365 V N 0.052 119.802 119.914 -0.273 0.000 2.469 365 V HA -0.228 3.893 4.120 0.002 0.000 0.251 365 V C 2.626 178.627 176.094 -0.155 0.000 1.064 365 V CA 1.807 63.931 62.300 -0.294 0.000 1.066 365 V CB -0.801 30.708 31.823 -0.522 0.000 0.667 365 V HN 0.490 nan 8.190 nan 0.000 0.461 366 E N -0.323 119.800 120.200 -0.128 0.000 2.112 366 E HA -0.015 4.336 4.350 0.002 0.000 0.190 366 E C 1.277 177.847 176.600 -0.050 0.000 0.979 366 E CA 0.395 56.750 56.400 -0.076 0.000 0.814 366 E CB -0.215 29.449 29.700 -0.061 0.000 0.762 366 E HN 0.466 nan 8.360 nan 0.000 0.460 370 S N 1.057 116.750 115.700 -0.011 0.000 2.204 370 S HA 0.574 5.045 4.470 0.002 0.000 0.178 370 S C -0.568 174.029 174.600 -0.004 0.000 1.493 370 S CA -0.850 57.346 58.200 -0.006 0.000 1.266 370 S CB 0.421 63.617 63.200 -0.006 0.000 1.232 370 S HN 0.198 nan 8.310 nan 0.000 0.406 371 R N 1.397 121.896 120.500 -0.002 0.000 2.514 371 R HA 0.430 4.771 4.340 0.002 0.000 0.301 371 R C -2.375 173.926 176.300 0.003 0.000 0.962 371 R CA -2.379 53.721 56.100 0.000 0.000 0.882 371 R CB 0.881 31.182 30.300 0.001 0.000 1.143 371 R HN 0.082 nan 8.270 nan 0.000 0.452 372 P HA -0.175 nan 4.420 nan 0.000 0.240 372 P C -0.783 176.520 177.300 0.005 0.000 1.179 372 P CA 1.087 64.189 63.100 0.003 0.000 0.762 372 P CB 0.033 31.735 31.700 0.003 0.000 0.849 373 L N -3.071 118.156 121.223 0.007 0.000 3.133 373 L HA 0.278 4.619 4.340 0.002 0.000 0.280 373 L C -0.103 176.774 176.870 0.012 0.000 1.009 373 L CA -0.378 54.468 54.840 0.009 0.000 0.982 373 L CB 0.411 42.476 42.059 0.009 0.000 1.530 373 L HN -0.471 nan 8.230 nan 0.000 0.394 374 N N -0.249 118.460 118.700 0.015 0.000 2.499 374 N HA 0.071 4.813 4.740 0.002 0.000 0.182 374 N C 0.651 176.174 175.510 0.022 0.000 1.034 374 N CA 1.184 54.246 53.050 0.021 0.000 0.882 374 N CB 0.318 38.819 38.487 0.023 0.000 1.125 374 N HN 0.720 nan 8.380 nan 0.000 0.436 375 E N 1.437 121.648 120.200 0.018 0.000 2.204 375 E HA -0.043 4.309 4.350 0.002 0.000 0.194 375 E C 1.759 178.368 176.600 0.015 0.000 0.989 375 E CA 0.355 56.766 56.400 0.017 0.000 0.824 375 E CB 0.007 29.716 29.700 0.014 0.000 0.756 375 E HN 0.271 nan 8.360 nan 0.000 0.477 376 I N 1.304 121.882 120.570 0.013 0.000 2.850 376 I HA -0.220 3.952 4.170 0.002 0.000 0.266 376 I C 1.360 177.485 176.117 0.013 0.000 1.257 376 I CA 0.922 62.229 61.300 0.011 0.000 1.465 376 I CB 0.180 38.186 38.000 0.009 0.000 1.091 376 I HN 0.122 nan 8.210 nan 0.000 0.467 377 L N -1.964 119.270 121.223 0.018 0.000 2.547 377 L HA 0.240 4.582 4.340 0.002 0.000 0.218 377 L C 1.497 178.383 176.870 0.026 0.000 1.048 377 L CA 0.067 54.920 54.840 0.022 0.000 0.859 377 L CB -0.726 41.349 42.059 0.026 0.000 1.128 377 L HN -0.147 nan 8.230 nan 0.000 0.483 378 E N 2.211 122.428 120.200 0.028 0.000 2.780 378 E HA -0.075 4.276 4.350 0.002 0.000 0.234 378 E C 0.021 176.632 176.600 0.019 0.000 1.425 378 E CA 0.046 56.463 56.400 0.028 0.000 1.481 378 E CB -0.129 29.588 29.700 0.029 0.000 1.357 378 E HN 0.485 nan 8.360 nan 0.000 0.431 379 D N -0.676 119.734 120.400 0.016 0.000 2.262 379 D HA -0.007 4.635 4.640 0.002 0.000 0.212 379 D C 1.436 177.741 176.300 0.008 0.000 0.964 379 D CA 0.537 54.543 54.000 0.011 0.000 0.875 379 D CB 0.690 41.496 40.800 0.010 0.000 0.996 379 D HN 0.128 nan 8.370 nan 0.000 0.497 380 S N -1.705 114.000 115.700 0.008 0.000 7.214 380 S HA -0.097 4.374 4.470 0.002 0.000 0.053 380 S C 0.662 175.262 174.600 -0.001 0.000 1.473 380 S CA -0.178 58.023 58.200 0.002 0.000 1.050 380 S CB -0.628 62.572 63.200 0.001 0.000 1.190 380 S HN -0.177 nan 8.310 nan 0.000 0.542 381 K N 1.613 122.014 120.400 0.003 0.000 2.163 381 K HA -0.170 4.151 4.320 0.002 0.000 0.210 381 K C 1.931 178.539 176.600 0.012 0.000 1.048 381 K CA 2.001 58.291 56.287 0.005 0.000 0.928 381 K CB -1.007 31.500 32.500 0.011 0.000 0.716 381 K HN 0.486 nan 8.250 nan 0.000 0.459 382 L N 1.108 122.347 121.223 0.025 0.000 2.049 382 L HA -0.097 4.244 4.340 0.002 0.000 0.203 382 L C 2.297 179.176 176.870 0.015 0.000 1.074 382 L CA 1.702 56.575 54.840 0.055 0.000 0.749 382 L CB -0.620 41.479 42.059 0.067 0.000 0.907 382 L HN -0.004 nan 8.230 nan 0.000 0.439 383 Q N -0.002 119.797 119.800 -0.000 0.000 2.119 383 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 383 Q C 2.057 178.012 176.000 -0.076 0.000 0.972 383 Q CA 1.564 57.350 55.803 -0.029 0.000 0.847 383 Q CB -0.337 28.401 28.738 -0.001 0.000 0.903 383 Q HN 0.567 nan 8.270 nan 0.000 0.433 384 N N -0.517 118.146 118.700 -0.061 0.000 2.354 384 N HA -0.094 4.647 4.740 0.002 0.000 0.179 384 N C 1.512 176.948 175.510 -0.123 0.000 1.021 384 N CA 0.493 53.498 53.050 -0.074 0.000 0.887 384 N CB -0.044 38.416 38.487 -0.044 0.000 0.974 384 N HN 0.206 nan 8.380 nan 0.000 0.437 385 L N 1.182 122.327 121.223 -0.130 0.000 2.068 385 L HA 0.105 4.446 4.340 0.002 0.000 0.204 385 L C 2.169 178.773 176.870 -0.443 0.000 1.076 385 L CA 1.312 56.046 54.840 -0.176 0.000 0.753 385 L CB -0.861 41.168 42.059 -0.050 0.000 0.910 385 L HN 0.057 nan 8.230 nan 0.000 0.439 386 A N -0.587 121.879 122.820 -0.589 0.000 1.873 386 A HA -0.365 3.956 4.320 0.002 0.000 0.218 386 A C 2.318 179.243 177.584 -1.099 0.000 1.193 386 A CA 2.247 53.515 52.037 -1.282 0.000 0.629 386 A CB -1.017 17.479 19.000 -0.840 0.000 0.826 386 A HN 0.689 nan 8.150 nan 0.000 0.447 387 Q N -0.476 119.024 119.800 -0.499 0.000 2.062 387 Q HA -0.282 4.060 4.340 0.002 0.000 0.209 387 Q C 2.302 178.175 176.000 -0.211 0.000 0.996 387 Q CA 2.324 57.987 55.803 -0.234 0.000 0.859 387 Q CB -0.177 28.490 28.738 -0.118 0.000 0.920 387 Q HN 0.708 nan 8.270 nan 0.000 0.415 388 R N -0.504 119.855 120.500 -0.235 0.000 2.070 388 R HA -0.111 4.231 4.340 0.002 0.000 0.233 388 R C 2.455 178.639 176.300 -0.193 0.000 1.137 388 R CA 1.600 57.602 56.100 -0.164 0.000 0.945 388 R CB -0.612 29.608 30.300 -0.133 0.000 0.845 388 R HN 0.176 nan 8.270 nan 0.000 0.430 389 V N 1.150 120.850 119.914 -0.356 0.000 2.282 389 V HA -0.293 3.828 4.120 0.002 0.000 0.249 389 V C 2.180 178.190 176.094 -0.140 0.000 1.057 389 V CA 2.011 64.109 62.300 -0.337 0.000 1.032 389 V CB -0.686 30.726 31.823 -0.684 0.000 0.645 389 V HN 0.276 nan 8.190 nan 0.000 0.447 390 F N 0.291 120.096 119.950 -0.241 0.000 2.134 390 F HA -0.191 4.337 4.527 0.002 0.000 0.299 390 F C 2.567 178.313 175.800 -0.090 0.000 1.097 390 F CA 0.796 58.706 58.000 -0.150 0.000 1.264 390 F CB -0.472 38.441 39.000 -0.146 0.000 1.001 390 F HN 0.172 nan 8.300 nan 0.000 0.479 391 A N -0.744 122.140 122.820 0.107 0.000 1.933 391 A HA -0.232 4.090 4.320 0.002 0.000 0.218 391 A C 2.165 179.771 177.584 0.036 0.000 1.175 391 A CA 1.873 53.940 52.037 0.049 0.000 0.628 391 A CB -1.038 17.969 19.000 0.012 0.000 0.814 391 A HN 0.309 nan 8.150 nan 0.000 0.444 392 S N -0.863 114.853 115.700 0.026 0.000 2.500 392 S HA -0.134 4.337 4.470 0.002 0.000 0.239 392 S C 1.834 176.460 174.600 0.044 0.000 0.989 392 S CA 1.520 59.736 58.200 0.026 0.000 0.951 392 S CB -0.393 62.812 63.200 0.008 0.000 0.759 392 S HN 0.603 nan 8.310 nan 0.000 0.523 393 K N 0.765 121.199 120.400 0.058 0.000 2.026 393 K HA -0.035 4.286 4.320 0.002 0.000 0.208 393 K C 2.388 179.017 176.600 0.048 0.000 1.048 393 K CA 1.303 57.621 56.287 0.052 0.000 0.929 393 K CB -0.392 32.135 32.500 0.045 0.000 0.713 393 K HN 0.412 nan 8.250 nan 0.000 0.439 394 A N 1.505 124.351 122.820 0.043 0.000 1.940 394 A HA -0.186 4.135 4.320 0.002 0.000 0.219 394 A C 2.028 179.665 177.584 0.088 0.000 1.176 394 A CA 1.351 53.416 52.037 0.047 0.000 0.631 394 A CB -0.340 18.671 19.000 0.017 0.000 0.814 394 A HN 0.173 nan 8.150 nan 0.000 0.446 395 R N -0.946 119.604 120.500 0.084 0.000 2.062 395 R HA -0.031 4.310 4.340 0.002 0.000 0.229 395 R C 2.293 178.670 176.300 0.127 0.000 1.128 395 R CA 1.237 57.414 56.100 0.129 0.000 0.960 395 R CB -0.929 29.424 30.300 0.089 0.000 0.855 395 R HN 0.625 nan 8.270 nan 0.000 0.432 396 L N 1.694 122.964 121.223 0.078 0.000 1.990 396 L HA -0.263 4.078 4.340 0.002 0.000 0.213 396 L C 1.925 178.828 176.870 0.054 0.000 1.072 396 L CA 1.768 56.641 54.840 0.054 0.000 0.755 396 L CB -0.417 41.666 42.059 0.040 0.000 0.889 396 L HN 0.178 nan 8.230 nan 0.000 0.432 397 N N -0.896 117.844 118.700 0.067 0.000 2.043 397 N HA -0.279 4.463 4.740 0.002 0.000 0.193 397 N C 1.851 177.412 175.510 0.085 0.000 1.037 397 N CA 1.916 55.004 53.050 0.064 0.000 0.851 397 N CB -0.715 37.813 38.487 0.068 0.000 1.027 397 N HN 0.451 nan 8.380 nan 0.000 0.422 398 Y N 1.945 122.249 120.300 0.007 0.000 2.114 398 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 398 Y C 2.411 178.317 175.900 0.009 0.000 1.165 398 Y CA 1.653 59.757 58.100 0.008 0.000 1.148 398 Y CB -0.729 37.735 38.460 0.007 0.000 0.972 398 Y HN 0.096 nan 8.280 nan 0.000 0.504 399 A N 0.266 123.043 122.820 -0.072 0.000 1.877 399 A HA -0.172 4.150 4.320 0.002 0.000 0.216 399 A C 2.439 179.952 177.584 -0.117 0.000 1.186 399 A CA 1.623 53.579 52.037 -0.136 0.000 0.620 399 A CB -1.295 17.692 19.000 -0.020 0.000 0.822 399 A HN 0.630 nan 8.150 nan 0.000 0.443 400 L N -0.106 121.084 121.223 -0.055 0.000 1.989 400 L HA -0.272 4.070 4.340 0.002 0.000 0.211 400 L C 2.404 179.239 176.870 -0.059 0.000 1.071 400 L CA 2.510 57.324 54.840 -0.044 0.000 0.749 400 L CB -0.489 41.560 42.059 -0.016 0.000 0.890 400 L HN 0.569 nan 8.230 nan 0.000 0.431 401 N N 0.131 118.795 118.700 -0.061 0.000 2.061 401 N HA -0.327 4.414 4.740 0.002 0.000 0.193 401 N C 1.591 177.048 175.510 -0.088 0.000 1.030 401 N CA 2.209 55.226 53.050 -0.054 0.000 0.856 401 N CB -0.292 38.177 38.487 -0.030 0.000 1.023 401 N HN 0.499 nan 8.380 nan 0.000 0.424 402 D N -0.785 119.506 120.400 -0.182 0.000 2.123 402 D HA -0.166 4.476 4.640 0.002 0.000 0.196 402 D C 1.614 177.862 176.300 -0.086 0.000 0.992 402 D CA 1.185 55.078 54.000 -0.179 0.000 0.833 402 D CB 0.141 40.755 40.800 -0.310 0.000 0.954 402 D HN 0.151 nan 8.370 nan 0.000 0.455 403 K N 0.529 120.885 120.400 -0.073 0.000 2.026 403 K HA -0.055 4.267 4.320 0.002 0.000 0.208 403 K C 2.166 178.777 176.600 0.017 0.000 1.048 403 K CA 1.169 57.438 56.287 -0.031 0.000 0.929 403 K CB -0.946 31.526 32.500 -0.046 0.000 0.713 403 K HN 0.238 nan 8.250 nan 0.000 0.439 404 A N 2.083 124.909 122.820 0.010 0.000 1.865 404 A HA -0.264 4.057 4.320 0.002 0.000 0.217 404 A C 2.359 180.002 177.584 0.097 0.000 1.191 404 A CA 2.073 54.146 52.037 0.060 0.000 0.623 404 A CB -0.722 18.295 19.000 0.029 0.000 0.826 404 A HN 0.497 nan 8.150 nan 0.000 0.444 405 Q N -0.055 119.769 119.800 0.041 0.000 1.998 405 Q HA -0.307 4.034 4.340 0.002 0.000 0.209 405 Q C 2.041 178.064 176.000 0.039 0.000 1.002 405 Q CA 2.420 58.240 55.803 0.028 0.000 0.858 405 Q CB -0.347 28.390 28.738 -0.001 0.000 0.932 405 Q HN 0.649 nan 8.270 nan 0.000 0.416 406 K N -0.512 119.910 120.400 0.037 0.000 2.034 406 K HA -0.244 4.077 4.320 0.002 0.000 0.214 406 K C 2.182 178.825 176.600 0.071 0.000 1.051 406 K CA 1.822 58.134 56.287 0.041 0.000 0.931 406 K CB -0.647 31.874 32.500 0.036 0.000 0.715 406 K HN 0.336 nan 8.250 nan 0.000 0.446 407 Y N 2.859 123.147 120.300 -0.019 0.000 2.069 407 Y HA -0.331 4.220 4.550 0.001 0.000 0.278 407 Y C 1.941 177.834 175.900 -0.011 0.000 1.175 407 Y CA 1.701 59.793 58.100 -0.014 0.000 1.134 407 Y CB -0.484 37.968 38.460 -0.013 0.000 0.965 407 Y HN 0.171 nan 8.280 nan 0.000 0.498 408 N N -0.789 117.892 118.700 -0.032 0.000 2.084 408 N HA -0.163 4.578 4.740 0.002 0.000 0.190 408 N C 1.743 177.186 175.510 -0.111 0.000 1.030 408 N CA 2.164 55.150 53.050 -0.107 0.000 0.849 408 N CB -0.851 37.630 38.487 -0.010 0.000 1.012 408 N HN 0.391 nan 8.380 nan 0.000 0.423 409 T N 1.985 116.505 114.554 -0.058 0.000 2.778 409 T HA -0.065 4.287 4.350 0.002 0.000 0.269 409 T C 2.115 176.772 174.700 -0.073 0.000 1.050 409 T CA 0.817 62.888 62.100 -0.049 0.000 1.137 409 T CB -0.107 68.747 68.868 -0.024 0.000 0.860 409 T HN 0.170 nan 8.240 nan 0.000 0.468 410 L N -0.448 120.712 121.223 -0.105 0.000 2.202 410 L HA 0.189 4.531 4.340 0.002 0.000 0.205 410 L C 2.348 179.107 176.870 -0.185 0.000 1.083 410 L CA 0.545 55.314 54.840 -0.119 0.000 0.790 410 L CB -0.355 41.650 42.059 -0.091 0.000 0.942 410 L HN 0.213 nan 8.230 nan 0.000 0.452 411 I N -0.240 120.145 120.570 -0.309 0.000 2.142 411 I HA -0.237 3.934 4.170 0.002 0.000 0.240 411 I C 1.727 177.746 176.117 -0.163 0.000 1.078 411 I CA 0.817 61.932 61.300 -0.308 0.000 1.343 411 I CB -0.171 37.603 38.000 -0.376 0.000 1.046 411 I HN 0.319 nan 8.210 nan 0.000 0.405 415 G N 1.495 110.265 108.800 -0.050 0.000 2.553 415 G HA2 -0.318 3.644 3.960 0.002 0.000 0.218 415 G HA3 -0.318 3.644 3.960 0.002 0.000 0.218 415 G C 1.251 176.136 174.900 -0.026 0.000 1.195 415 G CA 1.546 46.624 45.100 -0.037 0.000 0.779 415 G HN 0.414 nan 8.290 nan 0.000 0.577 416 K N 0.046 120.430 120.400 -0.027 0.000 2.009 416 K HA -0.035 4.286 4.320 0.002 0.000 0.210 416 K C 2.501 179.091 176.600 -0.018 0.000 1.049 416 K CA 1.317 57.592 56.287 -0.020 0.000 0.929 416 K CB -0.361 32.127 32.500 -0.021 0.000 0.714 416 K HN 0.351 nan 8.250 nan 0.000 0.440 417 I N 0.919 121.475 120.570 -0.024 0.000 2.151 417 I HA -0.352 3.819 4.170 0.002 0.000 0.243 417 I C 2.747 178.854 176.117 -0.017 0.000 1.080 417 I CA 1.218 62.504 61.300 -0.024 0.000 1.339 417 I CB -0.486 37.497 38.000 -0.028 0.000 1.039 417 I HN 0.237 nan 8.210 nan 0.000 0.409 418 S N 0.665 116.356 115.700 -0.014 0.000 2.351 418 S HA -0.248 4.223 4.470 0.002 0.000 0.220 418 S C 1.906 176.509 174.600 0.004 0.000 1.035 418 S CA 1.821 60.018 58.200 -0.005 0.000 1.031 418 S CB -0.309 62.887 63.200 -0.007 0.000 0.928 418 S HN 0.433 nan 8.310 nan 0.000 0.433 419 E N 0.466 120.667 120.200 0.002 0.000 2.147 419 E HA -0.141 4.210 4.350 0.002 0.000 0.199 419 E C 0.955 177.568 176.600 0.021 0.000 1.005 419 E CA 0.883 57.289 56.400 0.010 0.000 0.810 419 E CB -0.350 29.352 29.700 0.004 0.000 0.736 419 E HN 0.557 nan 8.360 nan 0.000 0.460 423 I N 0.528 121.141 120.570 0.071 0.000 2.162 423 I HA -0.168 4.004 4.170 0.002 0.000 0.238 423 I C 1.893 178.057 176.117 0.079 0.000 1.076 423 I CA 1.157 62.494 61.300 0.061 0.000 1.353 423 I CB -0.477 37.560 38.000 0.062 0.000 1.063 423 I HN 0.136 nan 8.210 nan 0.000 0.408 424 Y N 2.572 122.870 120.300 -0.004 0.000 2.271 424 Y HA -0.368 4.184 4.550 0.004 0.000 0.284 424 Y C 2.127 178.025 175.900 -0.003 0.000 1.189 424 Y CA 2.038 60.136 58.100 -0.003 0.000 1.229 424 Y CB -0.384 38.074 38.460 -0.003 0.000 0.973 424 Y HN 0.400 nan 8.280 nan 0.000 0.537 425 D N -0.816 119.620 120.400 0.060 0.000 2.202 425 D HA -0.085 4.556 4.640 0.002 0.000 0.214 425 D C 2.075 178.344 176.300 -0.052 0.000 0.967 425 D CA 0.858 54.856 54.000 -0.003 0.000 0.871 425 D CB -0.774 40.061 40.800 0.059 0.000 1.020 425 D HN 0.321 nan 8.370 nan 0.000 0.474 426 R N 0.558 121.046 120.500 -0.021 0.000 2.133 426 R HA -0.076 4.265 4.340 0.002 0.000 0.247 426 R C 2.601 178.868 176.300 -0.055 0.000 1.151 426 R CA 0.926 57.010 56.100 -0.027 0.000 0.971 426 R CB -0.368 29.926 30.300 -0.010 0.000 0.866 426 R HN 0.249 nan 8.270 nan 0.000 0.447 427 L N 0.001 121.172 121.223 -0.087 0.000 2.049 427 L HA -0.101 4.240 4.340 0.002 0.000 0.203 427 L C 2.464 179.240 176.870 -0.156 0.000 1.074 427 L CA 0.886 55.657 54.840 -0.114 0.000 0.749 427 L CB -0.446 41.535 42.059 -0.130 0.000 0.907 427 L HN 0.219 nan 8.230 nan 0.000 0.439 428 L N -0.006 121.068 121.223 -0.249 0.000 2.191 428 L HA -0.228 4.113 4.340 0.002 0.000 0.212 428 L C 2.501 179.295 176.870 -0.125 0.000 1.103 428 L CA 1.053 55.751 54.840 -0.238 0.000 0.769 428 L CB 0.008 41.866 42.059 -0.335 0.000 0.908 428 L HN 0.302 nan 8.230 nan 0.000 0.438 429 E N 0.077 120.220 120.200 -0.095 0.000 2.007 429 E HA -0.276 4.075 4.350 0.002 0.000 0.194 429 E C 2.129 178.700 176.600 -0.048 0.000 0.999 429 E CA 1.788 58.154 56.400 -0.055 0.000 0.811 429 E CB -0.114 29.562 29.700 -0.039 0.000 0.762 429 E HN 0.473 nan 8.360 nan 0.000 0.450 430 Q N -0.327 119.444 119.800 -0.048 0.000 2.112 430 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 430 Q C 2.288 178.263 176.000 -0.041 0.000 0.987 430 Q CA 1.719 57.499 55.803 -0.038 0.000 0.858 430 Q CB -0.256 28.460 28.738 -0.036 0.000 0.905 430 Q HN 0.197 nan 8.270 nan 0.000 0.420 431 Q N 0.946 120.713 119.800 -0.055 0.000 2.112 431 Q HA -0.140 4.202 4.340 0.002 0.000 0.206 431 Q C 1.813 177.787 176.000 -0.042 0.000 0.987 431 Q CA 1.556 57.327 55.803 -0.053 0.000 0.858 431 Q CB -0.219 28.474 28.738 -0.074 0.000 0.905 431 Q HN 0.420 nan 8.270 nan 0.000 0.420 432 L N -0.325 120.872 121.223 -0.044 0.000 2.156 432 L HA -0.127 4.214 4.340 0.002 0.000 0.208 432 L C 2.484 179.340 176.870 -0.024 0.000 1.095 432 L CA 0.729 55.550 54.840 -0.032 0.000 0.770 432 L CB -0.363 41.677 42.059 -0.031 0.000 0.914 432 L HN 0.276 nan 8.230 nan 0.000 0.439 433 Q N -0.103 119.683 119.800 -0.024 0.000 2.079 433 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 433 Q C 2.425 178.415 176.000 -0.017 0.000 0.974 433 Q CA 1.644 57.436 55.803 -0.018 0.000 0.840 433 Q CB -0.109 28.618 28.738 -0.018 0.000 0.898 433 Q HN 0.432 nan 8.270 nan 0.000 0.430 434 S N 0.967 116.656 115.700 -0.019 0.000 2.365 434 S HA -0.144 4.327 4.470 0.002 0.000 0.225 434 S C 2.055 176.647 174.600 -0.014 0.000 1.039 434 S CA 1.279 59.469 58.200 -0.016 0.000 1.033 434 S CB -0.349 62.840 63.200 -0.019 0.000 0.887 434 S HN 0.360 nan 8.310 nan 0.000 0.447 435 I N 2.271 122.832 120.570 -0.015 0.000 2.226 435 I HA -0.216 3.955 4.170 0.002 0.000 0.245 435 I C 2.597 178.708 176.117 -0.010 0.000 1.100 435 I CA 1.126 62.419 61.300 -0.013 0.000 1.374 435 I CB -0.567 37.425 38.000 -0.014 0.000 1.057 435 I HN 0.358 nan 8.210 nan 0.000 0.413 436 N N 1.704 120.397 118.700 -0.011 0.000 2.120 436 N HA -0.160 4.582 4.740 0.002 0.000 0.188 436 N C 1.142 176.647 175.510 -0.008 0.000 1.024 436 N CA 1.153 54.198 53.050 -0.009 0.000 0.852 436 N CB -0.054 38.428 38.487 -0.009 0.000 1.003 436 N HN 0.146 nan 8.380 nan 0.000 0.424 437 L N 1.888 123.106 121.223 -0.009 0.000 2.650 437 L HA 0.180 4.521 4.340 0.002 0.000 0.239 437 L C -0.228 176.638 176.870 -0.007 0.000 1.412 437 L CA 0.282 55.118 54.840 -0.007 0.000 1.219 437 L CB -0.733 41.321 42.059 -0.008 0.000 1.534 437 L HN -0.004 nan 8.230 nan 0.000 0.430 438 S N 0.000 115.696 115.700 -0.006 0.000 2.498 438 S HA 0.000 4.471 4.470 0.002 0.000 0.327 438 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 438 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517