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 3hpg_1_J DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKF 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 347 S HA 0.000 nan 4.470 nan 0.000 0.000 347 S C 0.000 174.613 174.600 0.022 0.000 0.000 347 S CA 0.000 58.214 58.200 0.023 0.000 0.000 347 S CB 0.000 63.209 63.200 0.015 0.000 0.000 348 M N 2.864 122.481 119.600 0.027 0.000 2.358 348 M HA 0.075 4.555 4.480 0.000 0.000 0.264 348 M C 1.150 177.476 176.300 0.042 0.000 1.064 348 M CA 1.806 57.122 55.300 0.027 0.000 1.093 348 M CB -0.499 32.122 32.600 0.035 0.000 1.401 348 M HN 0.149 nan 8.290 nan 0.000 0.440 349 D N -0.790 119.659 120.400 0.081 0.000 2.183 349 D HA -0.082 4.558 4.640 0.000 0.000 0.203 349 D C 1.871 178.236 176.300 0.109 0.000 0.969 349 D CA 1.543 55.645 54.000 0.171 0.000 0.842 349 D CB 0.046 40.926 40.800 0.133 0.000 0.957 349 D HN 0.582 nan 8.370 nan 0.000 0.484 350 S N -1.028 114.698 115.700 0.045 0.000 2.503 350 S HA 0.043 4.513 4.470 0.000 0.000 0.217 350 S C 1.950 176.538 174.600 -0.021 0.000 0.999 350 S CA -0.181 58.030 58.200 0.019 0.000 0.914 350 S CB 0.061 63.275 63.200 0.022 0.000 0.782 350 S HN 0.150 nan 8.310 nan 0.000 0.520 351 R N 1.072 121.552 120.500 -0.034 0.000 2.062 351 R HA 0.122 4.462 4.340 0.000 0.000 0.231 351 R C 2.136 178.383 176.300 -0.089 0.000 1.136 351 R CA 1.424 57.498 56.100 -0.043 0.000 0.948 351 R CB -0.510 29.774 30.300 -0.026 0.000 0.845 351 R HN 0.438 nan 8.270 nan 0.000 0.430 352 L N 0.621 121.731 121.223 -0.187 0.000 2.083 352 L HA -0.164 4.176 4.340 0.000 0.000 0.209 352 L C 2.768 179.469 176.870 -0.282 0.000 1.083 352 L CA 1.375 56.032 54.840 -0.305 0.000 0.752 352 L CB -0.386 41.313 42.059 -0.600 0.000 0.899 352 L HN 0.371 nan 8.230 nan 0.000 0.433 353 Q N -0.082 119.557 119.800 -0.268 0.000 2.226 353 Q HA -0.235 4.106 4.340 0.000 0.000 0.204 353 Q C 2.283 178.292 176.000 0.014 0.000 0.975 353 Q CA 1.347 57.110 55.803 -0.066 0.000 0.866 353 Q CB 0.115 28.864 28.738 0.019 0.000 0.915 353 Q HN 0.334 nan 8.270 nan 0.000 0.440 354 R N -0.307 120.183 120.500 -0.016 0.000 2.254 354 R HA 0.091 4.431 4.340 0.000 0.000 0.193 354 R C 1.746 178.044 176.300 -0.004 0.000 0.929 354 R CA 0.200 56.298 56.100 -0.004 0.000 1.038 354 R CB 0.184 30.478 30.300 -0.009 0.000 1.009 354 R HN 0.296 nan 8.270 nan 0.000 0.512 355 I N 0.381 120.948 120.570 -0.005 0.000 2.676 355 I HA -0.195 3.975 4.170 0.000 0.000 0.259 355 I C 2.419 178.560 176.117 0.041 0.000 1.194 355 I CA 0.926 62.230 61.300 0.008 0.000 1.473 355 I CB -0.409 37.593 38.000 0.004 0.000 1.096 355 I HN 0.331 nan 8.210 nan 0.000 0.443 356 H N 1.362 120.396 119.070 -0.060 0.000 2.333 356 H HA -0.077 4.479 4.556 0.000 0.000 0.302 356 H C 2.317 177.622 175.328 -0.039 0.000 1.075 356 H CA 1.326 57.344 56.048 -0.050 0.000 1.348 356 H CB 0.352 30.081 29.762 -0.056 0.000 1.393 356 H HN 0.292 nan 8.280 nan 0.000 0.509 357 A N 1.094 123.849 122.820 -0.109 0.000 1.940 357 A HA -0.192 4.128 4.320 0.000 0.000 0.219 357 A C 2.232 179.741 177.584 -0.125 0.000 1.176 357 A CA 1.789 53.732 52.037 -0.156 0.000 0.631 357 A CB -0.485 18.476 19.000 -0.064 0.000 0.814 357 A HN 0.614 nan 8.150 nan 0.000 0.446 358 E N -0.467 119.688 120.200 -0.075 0.000 2.072 358 E HA -0.115 4.235 4.350 0.000 0.000 0.191 358 E C 1.849 178.407 176.600 -0.070 0.000 0.985 358 E CA 1.118 57.484 56.400 -0.056 0.000 0.801 358 E CB -0.234 29.449 29.700 -0.028 0.000 0.750 358 E HN 0.724 nan 8.360 nan 0.000 0.452 359 I N 0.948 121.471 120.570 -0.079 0.000 2.286 359 I HA -0.284 3.887 4.170 0.000 0.000 0.248 359 I C 2.207 178.245 176.117 -0.132 0.000 1.115 359 I CA 1.183 62.434 61.300 -0.083 0.000 1.392 359 I CB -0.146 37.828 38.000 -0.044 0.000 1.065 359 I HN 0.014 nan 8.210 nan 0.000 0.418 360 K N 0.730 121.014 120.400 -0.194 0.000 1.991 360 K HA -0.090 4.230 4.320 0.000 0.000 0.207 360 K C 1.863 178.385 176.600 -0.131 0.000 1.045 360 K CA 1.422 57.592 56.287 -0.194 0.000 0.937 360 K CB -0.213 32.124 32.500 -0.272 0.000 0.720 360 K HN 0.150 nan 8.250 nan 0.000 0.438 361 N N 0.733 119.366 118.700 -0.112 0.000 2.334 361 N HA -0.147 4.593 4.740 0.000 0.000 0.187 361 N C 1.494 176.971 175.510 -0.054 0.000 1.016 361 N CA 1.623 54.630 53.050 -0.072 0.000 0.879 361 N CB -0.290 38.162 38.487 -0.059 0.000 0.965 361 N HN 0.233 nan 8.380 nan 0.000 0.438 362 S N -1.032 114.632 115.700 -0.060 0.000 2.593 362 S HA 0.184 4.654 4.470 0.000 0.000 0.217 362 S C 1.264 175.841 174.600 -0.038 0.000 0.966 362 S CA -0.053 58.124 58.200 -0.038 0.000 0.914 362 S CB 0.023 63.203 63.200 -0.033 0.000 0.776 362 S HN 0.210 nan 8.310 nan 0.000 0.523 363 L N 0.294 121.476 121.223 -0.068 0.000 2.906 363 L HA 0.339 4.679 4.340 0.000 0.000 0.255 363 L C -0.026 176.819 176.870 -0.042 0.000 1.166 363 L CA -0.404 54.387 54.840 -0.081 0.000 0.977 363 L CB 0.252 42.184 42.059 -0.212 0.000 1.313 363 L HN 0.016 nan 8.230 nan 0.000 0.549 364 K N 0.600 120.982 120.400 -0.030 0.000 2.397 364 K HA 0.074 4.394 4.320 0.000 0.000 0.265 364 K C 1.179 177.787 176.600 0.013 0.000 0.982 364 K CA 0.248 56.528 56.287 -0.013 0.000 0.931 364 K CB 1.251 33.741 32.500 -0.016 0.000 0.943 364 K HN 0.029 nan 8.250 nan 0.000 0.501 365 I N 0.940 121.522 120.570 0.019 0.000 2.480 365 I HA -0.204 3.966 4.170 0.000 0.000 0.251 365 I C 1.411 177.542 176.117 0.024 0.000 1.124 365 I CA 0.932 62.252 61.300 0.033 0.000 1.444 365 I CB -0.157 37.862 38.000 0.032 0.000 1.098 365 I HN 0.591 nan 8.210 nan 0.000 0.428 366 D N 0.069 120.477 120.400 0.014 0.000 2.348 366 D HA -0.134 4.506 4.640 0.000 0.000 0.248 366 D C 0.317 176.624 176.300 0.011 0.000 1.142 366 D CA 0.519 54.526 54.000 0.011 0.000 0.904 366 D CB -0.376 40.428 40.800 0.006 0.000 0.901 366 D HN 0.253 nan 8.370 nan 0.000 0.523 367 N N -0.138 118.571 118.700 0.015 0.000 2.537 367 N HA 0.051 4.791 4.740 0.000 0.000 0.239 367 N C -1.071 174.451 175.510 0.021 0.000 1.402 367 N CA -0.309 52.749 53.050 0.013 0.000 1.311 367 N CB -0.325 38.165 38.487 0.004 0.000 1.386 367 N HN 0.065 nan 8.380 nan 0.000 0.561 368 L N 1.071 122.315 121.223 0.036 0.000 2.617 368 L HA 0.119 4.460 4.340 0.000 0.000 0.282 368 L C 0.044 176.946 176.870 0.054 0.000 1.174 368 L CA 0.267 55.144 54.840 0.060 0.000 1.016 368 L CB 0.046 42.160 42.059 0.092 0.000 1.337 368 L HN 0.162 nan 8.230 nan 0.000 0.460 369 D N 2.636 123.061 120.400 0.041 0.000 2.524 369 D HA 0.079 4.719 4.640 0.000 0.000 0.222 369 D C 1.187 177.515 176.300 0.045 0.000 1.142 369 D CA -0.331 53.690 54.000 0.034 0.000 0.973 369 D CB 0.970 41.780 40.800 0.016 0.000 1.025 369 D HN 0.316 nan 8.370 nan 0.000 0.519 370 V N 0.989 120.944 119.914 0.068 0.000 3.078 370 V HA -0.088 4.032 4.120 0.000 0.000 0.265 370 V C 1.393 177.521 176.094 0.058 0.000 1.122 370 V CA 0.965 63.318 62.300 0.089 0.000 1.141 370 V CB -0.517 31.372 31.823 0.110 0.000 0.735 370 V HN 0.194 nan 8.190 nan 0.000 0.498 371 N N 0.824 119.548 118.700 0.039 0.000 2.409 371 N HA 0.060 4.800 4.740 0.000 0.000 0.174 371 N C 1.871 177.394 175.510 0.021 0.000 1.037 371 N CA 0.882 53.949 53.050 0.028 0.000 0.898 371 N CB -0.313 38.187 38.487 0.022 0.000 1.010 371 N HN 0.529 nan 8.380 nan 0.000 0.445 372 R N -0.283 120.227 120.500 0.017 0.000 2.275 372 R HA 0.103 4.443 4.340 0.000 0.000 0.199 372 R C 1.705 178.008 176.300 0.004 0.000 0.989 372 R CA 0.372 56.477 56.100 0.008 0.000 1.016 372 R CB -0.261 30.041 30.300 0.002 0.000 0.918 372 R HN 0.226 nan 8.270 nan 0.000 0.473 373 C N -0.203 119.103 119.300 0.009 0.000 2.538 373 C HA 0.201 4.661 4.460 0.000 0.000 0.281 373 C C 2.338 177.338 174.990 0.016 0.000 1.320 373 C CA 0.006 59.026 59.018 0.002 0.000 1.714 373 C CB -0.567 27.171 27.740 -0.003 0.000 2.095 373 C HN 0.532 nan 8.230 nan 0.000 0.497 374 I N 1.068 121.655 120.570 0.028 0.000 2.361 374 I HA -0.159 4.011 4.170 0.000 0.000 0.251 374 I C 2.595 178.727 176.117 0.024 0.000 1.133 374 I CA 1.824 63.142 61.300 0.031 0.000 1.413 374 I CB -0.737 37.285 38.000 0.035 0.000 1.073 374 I HN 0.540 nan 8.210 nan 0.000 0.424 375 E N 1.515 121.725 120.200 0.018 0.000 2.274 375 E HA -0.156 4.194 4.350 0.000 0.000 0.194 375 E C 2.006 178.614 176.600 0.013 0.000 0.996 375 E CA 1.031 57.440 56.400 0.014 0.000 0.840 375 E CB 0.162 29.868 29.700 0.011 0.000 0.772 375 E HN 0.505 nan 8.360 nan 0.000 0.491 376 A N 0.199 123.026 122.820 0.013 0.000 2.197 376 A HA 0.187 4.507 4.320 0.000 0.000 0.210 376 A C 1.830 179.429 177.584 0.025 0.000 1.180 376 A CA -0.239 51.806 52.037 0.013 0.000 0.846 376 A CB 0.091 19.093 19.000 0.004 0.000 0.884 376 A HN 0.236 nan 8.150 nan 0.000 0.487 377 L N -0.500 120.740 121.223 0.029 0.000 2.492 377 L HA -0.012 4.328 4.340 0.000 0.000 0.223 377 L C 1.210 178.105 176.870 0.041 0.000 1.132 377 L CA 0.514 55.379 54.840 0.043 0.000 0.850 377 L CB -0.102 41.984 42.059 0.045 0.000 0.966 377 L HN 0.241 nan 8.230 nan 0.000 0.454 378 D N -0.213 120.205 120.400 0.030 0.000 2.201 378 D HA -0.132 4.508 4.640 0.000 0.000 0.209 378 D C 1.660 177.974 176.300 0.023 0.000 0.961 378 D CA 0.666 54.681 54.000 0.025 0.000 0.861 378 D CB 0.171 40.982 40.800 0.019 0.000 0.997 378 D HN 0.178 nan 8.370 nan 0.000 0.486 379 E N 0.037 120.250 120.200 0.021 0.000 2.482 379 E HA -0.070 4.280 4.350 0.000 0.000 0.200 379 E C 0.260 176.876 176.600 0.027 0.000 1.147 379 E CA 0.057 56.468 56.400 0.019 0.000 0.912 379 E CB 0.000 29.708 29.700 0.013 0.000 0.938 379 E HN 0.031 nan 8.360 nan 0.000 0.519 380 L N -1.071 120.175 121.223 0.038 0.000 3.431 380 L HA 0.340 4.680 4.340 0.000 0.000 0.316 380 L C 0.483 177.383 176.870 0.050 0.000 1.305 380 L CA 0.157 55.032 54.840 0.059 0.000 0.995 380 L CB 0.886 42.998 42.059 0.088 0.000 1.411 380 L HN 0.061 nan 8.230 nan 0.000 0.610 381 A N -1.534 121.302 122.820 0.027 0.000 2.026 381 A HA 0.178 4.498 4.320 0.000 0.000 0.198 381 A C 1.955 179.540 177.584 0.001 0.000 1.390 381 A CA 0.820 52.864 52.037 0.011 0.000 0.915 381 A CB -0.040 18.968 19.000 0.013 0.000 0.974 381 A HN 0.366 nan 8.150 nan 0.000 0.477 382 S N -0.401 115.303 115.700 0.007 0.000 2.501 382 S HA 0.255 4.725 4.470 0.000 0.000 0.220 382 S C 0.683 175.285 174.600 0.004 0.000 0.997 382 S CA -0.224 57.978 58.200 0.003 0.000 0.919 382 S CB -0.519 62.684 63.200 0.005 0.000 0.778 382 S HN 0.337 nan 8.310 nan 0.000 0.523 383 L N 2.551 123.780 121.223 0.011 0.000 2.513 383 L HA 0.135 4.476 4.340 0.000 0.000 0.272 383 L C 0.499 177.375 176.870 0.010 0.000 1.187 383 L CA -0.059 54.790 54.840 0.015 0.000 0.895 383 L CB 0.591 42.668 42.059 0.030 0.000 1.147 383 L HN 0.426 nan 8.230 nan 0.000 0.483 384 Q N 3.760 123.565 119.800 0.009 0.000 2.300 384 Q HA 0.321 4.661 4.340 0.000 0.000 0.262 384 Q C -1.405 174.609 176.000 0.023 0.000 1.109 384 Q CA 0.116 55.923 55.803 0.008 0.000 0.905 384 Q CB 0.577 29.320 28.738 0.008 0.000 1.280 384 Q HN 0.396 nan 8.270 nan 0.000 0.426 385 V N 3.583 123.513 119.914 0.026 0.000 2.932 385 V HA 0.543 4.663 4.120 0.000 0.000 0.307 385 V C -0.283 175.844 176.094 0.054 0.000 1.147 385 V CA -0.383 61.955 62.300 0.063 0.000 0.951 385 V CB 2.458 34.358 31.823 0.127 0.000 1.031 385 V HN 0.916 nan 8.190 nan 0.000 0.426 386 T N 0.776 115.376 114.554 0.077 0.000 2.948 386 T HA 0.524 4.874 4.350 0.000 0.000 0.285 386 T C 0.798 175.567 174.700 0.116 0.000 1.019 386 T CA -0.748 61.388 62.100 0.061 0.000 1.013 386 T CB 1.484 70.375 68.868 0.039 0.000 1.117 386 T HN 0.466 nan 8.240 nan 0.000 0.533 387 M N 0.648 120.301 119.600 0.088 0.000 2.686 387 M HA -0.034 4.446 4.480 0.000 0.000 0.246 387 M C 2.224 178.565 176.300 0.069 0.000 1.096 387 M CA 0.562 55.930 55.300 0.114 0.000 1.076 387 M CB -0.210 32.433 32.600 0.072 0.000 1.504 387 M HN 0.711 nan 8.290 nan 0.000 0.524 388 Q N 0.717 120.549 119.800 0.054 0.000 2.107 388 Q HA -0.105 4.235 4.340 0.000 0.000 0.195 388 Q C 1.369 177.384 176.000 0.025 0.000 0.964 388 Q CA 1.382 57.202 55.803 0.029 0.000 0.833 388 Q CB 0.061 28.812 28.738 0.021 0.000 0.910 388 Q HN 0.548 nan 8.270 nan 0.000 0.465 389 Q N -0.392 119.439 119.800 0.052 0.000 2.488 389 Q HA 0.096 4.436 4.340 0.000 0.000 0.211 389 Q C 1.372 177.420 176.000 0.081 0.000 0.967 389 Q CA 0.673 56.513 55.803 0.063 0.000 0.926 389 Q CB 0.143 28.946 28.738 0.108 0.000 0.992 389 Q HN 0.293 nan 8.270 nan 0.000 0.506 390 A N 0.354 123.221 122.820 0.078 0.000 2.251 390 A HA -0.072 4.248 4.320 0.000 0.000 0.209 390 A C 1.757 179.301 177.584 -0.067 0.000 1.187 390 A CA 0.356 52.414 52.037 0.035 0.000 0.823 390 A CB 0.083 19.192 19.000 0.182 0.000 0.846 390 A HN 0.294 nan 8.150 nan 0.000 0.486 391 Q N -0.752 119.011 119.800 -0.061 0.000 2.396 391 Q HA 0.061 4.401 4.340 0.000 0.000 0.209 391 Q C 1.531 177.446 176.000 -0.142 0.000 0.906 391 Q CA 0.250 56.000 55.803 -0.089 0.000 0.927 391 Q CB 0.143 28.846 28.738 -0.058 0.000 1.069 391 Q HN 0.323 nan 8.270 nan 0.000 0.523 392 K N -0.041 120.232 120.400 -0.211 0.000 2.103 392 K HA -0.046 4.274 4.320 0.000 0.000 0.204 392 K C 0.253 176.555 176.600 -0.497 0.000 1.052 392 K CA 0.881 56.943 56.287 -0.374 0.000 0.945 392 K CB 0.206 32.402 32.500 -0.508 0.000 0.722 392 K HN 0.325 nan 8.250 nan 0.000 0.443 393 H N 0.788 119.780 119.070 -0.129 0.000 2.452 393 H HA 0.135 4.691 4.556 0.000 0.000 0.240 393 H C 0.951 176.126 175.328 -0.255 0.000 1.498 393 H CA 0.082 56.017 56.048 -0.189 0.000 1.142 393 H CB 0.052 29.701 29.762 -0.189 0.000 1.599 393 H HN 0.147 nan 8.280 nan 0.000 0.527 394 T N -2.286 112.179 114.554 -0.148 0.000 3.014 394 T HA -0.080 4.270 4.350 0.000 0.000 0.263 394 T C 1.549 176.158 174.700 -0.151 0.000 1.078 394 T CA 0.459 62.465 62.100 -0.156 0.000 1.135 394 T CB 0.313 69.113 68.868 -0.113 0.000 0.895 394 T HN 0.195 nan 8.240 nan 0.000 0.480 395 E N 1.413 121.518 120.200 -0.158 0.000 2.153 395 E HA -0.004 4.346 4.350 0.000 0.000 0.194 395 E C 2.002 178.422 176.600 -0.301 0.000 0.988 395 E CA 0.899 57.205 56.400 -0.157 0.000 0.811 395 E CB -0.483 29.152 29.700 -0.109 0.000 0.746 395 E HN 0.528 nan 8.360 nan 0.000 0.466 396 M N 0.152 119.428 119.600 -0.539 0.000 2.296 396 M HA -0.079 4.401 4.480 0.000 0.000 0.265 396 M C 1.433 177.610 176.300 -0.204 0.000 1.064 396 M CA 1.402 56.326 55.300 -0.625 0.000 1.109 396 M CB 0.130 32.419 32.600 -0.518 0.000 1.396 396 M HN 0.107 nan 8.290 nan 0.000 0.430 397 I N -1.349 119.107 120.570 -0.191 0.000 2.852 397 I HA -0.129 4.041 4.170 0.000 0.000 0.264 397 I C 1.957 178.113 176.117 0.064 0.000 1.179 397 I CA 0.703 61.955 61.300 -0.080 0.000 1.480 397 I CB -0.858 37.026 38.000 -0.192 0.000 1.111 397 I HN 0.203 nan 8.210 nan 0.000 0.441 398 T N 0.848 115.412 114.554 0.017 0.000 2.684 398 T HA -0.165 4.185 4.350 0.000 0.000 0.267 398 T C 1.958 176.692 174.700 0.057 0.000 1.036 398 T CA 2.252 64.379 62.100 0.046 0.000 1.148 398 T CB -0.309 68.573 68.868 0.025 0.000 0.863 398 T HN 0.350 nan 8.240 nan 0.000 0.436 399 T N 2.013 116.616 114.554 0.081 0.000 2.821 399 T HA 0.105 4.455 4.350 0.000 0.000 0.267 399 T C 1.938 176.674 174.700 0.059 0.000 1.046 399 T CA 0.683 62.839 62.100 0.093 0.000 1.139 399 T CB -0.322 68.683 68.868 0.227 0.000 0.871 399 T HN 0.229 nan 8.240 nan 0.000 0.454 400 L N 0.364 121.641 121.223 0.091 0.000 2.201 400 L HA 0.004 4.344 4.340 0.000 0.000 0.212 400 L C 2.596 179.507 176.870 0.070 0.000 1.105 400 L CA 1.101 56.010 54.840 0.115 0.000 0.775 400 L CB -0.246 41.928 42.059 0.191 0.000 0.913 400 L HN 0.183 nan 8.230 nan 0.000 0.440 401 K N 0.495 120.912 120.400 0.028 0.000 2.021 401 K HA -0.181 4.139 4.320 0.000 0.000 0.205 401 K C 2.202 178.737 176.600 -0.109 0.000 1.047 401 K CA 0.887 57.063 56.287 -0.184 0.000 0.943 401 K CB 0.008 32.398 32.500 -0.182 0.000 0.725 401 K HN -0.020 nan 8.250 nan 0.000 0.439 402 K N 1.572 121.945 120.400 -0.046 0.000 2.293 402 K HA -0.164 4.156 4.320 0.000 0.000 0.204 402 K C 1.639 178.216 176.600 -0.039 0.000 1.045 402 K CA 1.742 58.008 56.287 -0.035 0.000 0.933 402 K CB -0.255 32.232 32.500 -0.021 0.000 0.736 402 K HN 0.492 nan 8.250 nan 0.000 0.463 403 I N -2.959 117.578 120.570 -0.055 0.000 3.904 403 I HA 0.100 4.270 4.170 0.000 0.000 0.333 403 I C 1.058 177.187 176.117 0.021 0.000 1.361 403 I CA -0.369 60.889 61.300 -0.070 0.000 1.116 403 I CB 0.196 38.082 38.000 -0.189 0.000 1.028 403 I HN -0.081 nan 8.210 nan 0.000 0.398 404 R N 1.410 121.909 120.500 -0.002 0.000 2.119 404 R HA 0.151 4.491 4.340 0.000 0.000 0.222 404 R C 1.254 177.585 176.300 0.053 0.000 1.088 404 R CA 0.714 56.820 56.100 0.010 0.000 0.984 404 R CB -0.144 30.113 30.300 -0.072 0.000 0.884 404 R HN 0.332 nan 8.270 nan 0.000 0.447 405 R N 0.590 121.123 120.500 0.054 0.000 3.192 405 R HA 0.072 4.413 4.340 0.000 0.000 0.264 405 R C -0.758 175.633 176.300 0.152 0.000 1.464 405 R CA -0.196 55.945 56.100 0.068 0.000 1.309 405 R CB -0.043 30.277 30.300 0.034 0.000 1.283 405 R HN -0.010 nan 8.270 nan 0.000 0.584 406 F N 1.854 121.795 119.950 -0.016 0.000 2.384 406 F HA 0.213 4.740 4.527 0.000 0.000 0.359 406 F C 0.881 176.677 175.800 -0.007 0.000 1.143 406 F CA -1.214 56.780 58.000 -0.010 0.000 1.216 406 F CB 0.589 39.585 39.000 -0.006 0.000 1.512 406 F HN -0.188 nan 8.300 nan 0.000 0.573 407 K N 2.683 122.965 120.400 -0.197 0.000 2.280 407 K HA -0.077 4.243 4.320 0.000 0.000 0.202 407 K C 2.087 178.493 176.600 -0.324 0.000 1.047 407 K CA 0.819 56.987 56.287 -0.199 0.000 0.942 407 K CB -0.391 32.030 32.500 -0.133 0.000 0.739 407 K HN 0.475 nan 8.250 nan 0.000 0.457 408 V N 0.817 120.328 119.914 -0.672 0.000 2.233 408 V HA -0.158 3.962 4.120 0.000 0.000 0.247 408 V C 1.355 177.244 176.094 -0.340 0.000 1.050 408 V CA 1.394 63.334 62.300 -0.601 0.000 1.010 408 V CB -0.209 31.049 31.823 -0.941 0.000 0.637 408 V HN 0.224 nan 8.190 nan 0.000 0.444 409 S N -1.057 114.467 115.700 -0.294 0.000 2.451 409 S HA 0.266 4.736 4.470 0.000 0.000 0.301 409 S C 0.656 175.262 174.600 0.010 0.000 1.116 409 S CA -0.746 57.433 58.200 -0.035 0.000 1.093 409 S CB 1.530 64.804 63.200 0.124 0.000 1.017 409 S HN 0.347 nan 8.310 nan 0.000 0.482 410 Q N 3.259 123.061 119.800 0.003 0.000 2.212 410 Q HA 0.031 4.371 4.340 0.000 0.000 0.199 410 Q C 1.960 177.983 176.000 0.038 0.000 0.950 410 Q CA 0.873 56.685 55.803 0.014 0.000 0.863 410 Q CB -0.313 28.425 28.738 -0.000 0.000 0.944 410 Q HN 0.646 nan 8.270 nan 0.000 0.465 411 V N 1.071 121.010 119.914 0.042 0.000 2.871 411 V HA -0.120 4.000 4.120 0.000 0.000 0.256 411 V C 2.124 178.258 176.094 0.066 0.000 1.082 411 V CA 0.979 63.307 62.300 0.047 0.000 1.105 411 V CB -0.350 31.496 31.823 0.038 0.000 0.713 411 V HN 0.241 nan 8.190 nan 0.000 0.473 412 I N -0.863 119.766 120.570 0.099 0.000 2.584 412 I HA -0.158 4.012 4.170 0.000 0.000 0.255 412 I C 2.347 178.535 176.117 0.118 0.000 1.145 412 I CA 1.245 62.618 61.300 0.121 0.000 1.462 412 I CB -0.115 38.005 38.000 0.199 0.000 1.102 412 I HN 0.276 nan 8.210 nan 0.000 0.433 413 M N 0.089 119.761 119.600 0.120 0.000 2.175 413 M HA -0.214 4.266 4.480 0.000 0.000 0.264 413 M C 2.175 178.514 176.300 0.065 0.000 1.063 413 M CA 1.712 57.069 55.300 0.095 0.000 1.119 413 M CB -0.254 32.391 32.600 0.075 0.000 1.377 413 M HN 0.186 nan 8.290 nan 0.000 0.415 414 E N 0.734 120.969 120.200 0.058 0.000 2.016 414 E HA -0.159 4.191 4.350 0.000 0.000 0.190 414 E C 1.703 178.335 176.600 0.054 0.000 0.985 414 E CA 1.098 57.526 56.400 0.047 0.000 0.802 414 E CB 0.181 29.904 29.700 0.038 0.000 0.762 414 E HN 0.365 nan 8.360 nan 0.000 0.448 415 K N 0.327 120.761 120.400 0.056 0.000 2.362 415 K HA -0.065 4.255 4.320 0.000 0.000 0.200 415 K C 2.262 178.908 176.600 0.077 0.000 1.046 415 K CA 1.054 57.376 56.287 0.058 0.000 0.952 415 K CB 0.057 32.588 32.500 0.051 0.000 0.753 415 K HN 0.130 nan 8.250 nan 0.000 0.466 416 S N 0.039 115.787 115.700 0.080 0.000 2.406 416 S HA -0.063 4.407 4.470 0.000 0.000 0.224 416 S C 1.999 176.673 174.600 0.124 0.000 1.030 416 S CA 1.050 59.306 58.200 0.094 0.000 0.958 416 S CB -0.231 63.008 63.200 0.065 0.000 0.811 416 S HN 0.073 nan 8.310 nan 0.000 0.489 417 T N 2.280 116.890 114.554 0.094 0.000 2.904 417 T HA 0.129 4.479 4.350 0.000 0.000 0.267 417 T C 1.721 176.512 174.700 0.153 0.000 1.059 417 T CA 1.233 63.398 62.100 0.109 0.000 1.137 417 T CB -0.352 68.550 68.868 0.056 0.000 0.879 417 T HN 0.402 nan 8.240 nan 0.000 0.467 418 M N 0.696 120.360 119.600 0.106 0.000 2.067 418 M HA -0.080 4.400 4.480 0.000 0.000 0.260 418 M C 1.746 178.096 176.300 0.083 0.000 1.069 418 M CA 1.632 56.979 55.300 0.079 0.000 1.117 418 M CB -0.247 32.382 32.600 0.048 0.000 1.334 418 M HN 0.150 nan 8.290 nan 0.000 0.407 419 L N -0.385 120.907 121.223 0.115 0.000 2.191 419 L HA -0.195 4.145 4.340 0.000 0.000 0.212 419 L C 2.194 179.217 176.870 0.256 0.000 1.103 419 L CA 1.665 56.586 54.840 0.136 0.000 0.769 419 L CB -1.350 40.833 42.059 0.207 0.000 0.908 419 L HN 0.398 nan 8.230 nan 0.000 0.438 420 Y N 0.240 120.635 120.300 0.159 0.000 2.263 420 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 420 Y C 2.299 178.277 175.900 0.130 0.000 1.130 420 Y CA 1.365 59.577 58.100 0.187 0.000 1.179 420 Y CB 0.062 38.590 38.460 0.113 0.000 0.998 420 Y HN 0.269 nan 8.280 nan 0.000 0.532 421 N N 0.392 119.192 118.700 0.167 0.000 2.381 421 N HA -0.151 4.589 4.740 0.000 0.000 0.182 421 N C 1.663 177.138 175.510 -0.059 0.000 1.025 421 N CA 0.952 54.038 53.050 0.059 0.000 0.888 421 N CB -0.291 38.239 38.487 0.071 0.000 0.965 421 N HN 0.382 nan 8.380 nan 0.000 0.438 422 K N -0.420 119.895 120.400 -0.143 0.000 2.217 422 K HA -0.021 4.299 4.320 0.000 0.000 0.202 422 K C -0.060 176.273 176.600 -0.445 0.000 1.051 422 K CA 0.620 56.704 56.287 -0.337 0.000 0.952 422 K CB 0.130 32.322 32.500 -0.512 0.000 0.736 422 K HN -0.051 nan 8.250 nan 0.000 0.453 423 F N 0.000 119.868 119.950 -0.136 0.000 0.000 423 F HA 0.000 4.527 4.527 0.000 0.000 0.000 423 F CA 0.000 57.892 58.000 -0.180 0.000 0.000 423 F CB 0.000 38.870 39.000 -0.217 0.000 0.000 423 F HN 0.000 nan 8.300 nan 0.000 0.000