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_I DATA FIRST_RESID 348 DATA SEQUENCE MDSRLQRIHA EIKNSLKIDN LDVNRCIEAL DELASXXXTM QQAQKHTEMI DATA SEQUENCE TTLKKIRRFK VSQVIMEKST M 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 M HA 0.000 nan 4.480 nan 0.000 0.000 348 M C 0.000 176.321 176.300 0.035 0.000 0.000 348 M CA 0.000 55.310 55.300 0.016 0.000 0.000 348 M CB 0.000 32.613 32.600 0.022 0.000 0.000 349 D N 0.248 120.694 120.400 0.076 0.000 2.183 349 D HA 0.015 4.655 4.640 -0.000 0.000 0.203 349 D C 1.661 178.028 176.300 0.113 0.000 0.969 349 D CA 1.994 56.096 54.000 0.171 0.000 0.842 349 D CB 0.298 41.177 40.800 0.131 0.000 0.957 349 D HN 0.574 nan 8.370 nan 0.000 0.484 350 S N -1.048 114.678 115.700 0.044 0.000 2.503 350 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 350 S C 1.948 176.533 174.600 -0.024 0.000 0.999 350 S CA -0.207 58.005 58.200 0.019 0.000 0.914 350 S CB 0.070 63.283 63.200 0.022 0.000 0.782 350 S HN 0.146 nan 8.310 nan 0.000 0.520 351 R N 1.049 121.525 120.500 -0.040 0.000 2.062 351 R HA 0.141 4.481 4.340 -0.000 0.000 0.231 351 R C 2.107 178.347 176.300 -0.101 0.000 1.136 351 R CA 1.357 57.425 56.100 -0.053 0.000 0.948 351 R CB -0.481 29.796 30.300 -0.039 0.000 0.845 351 R HN 0.439 nan 8.270 nan 0.000 0.430 352 L N 0.599 121.702 121.223 -0.199 0.000 2.093 352 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 352 L C 2.734 179.427 176.870 -0.294 0.000 1.085 352 L CA 1.284 55.933 54.840 -0.319 0.000 0.755 352 L CB -0.362 41.330 42.059 -0.610 0.000 0.904 352 L HN 0.359 nan 8.230 nan 0.000 0.435 353 Q N -0.042 119.596 119.800 -0.270 0.000 2.291 353 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 353 Q C 2.276 178.286 176.000 0.016 0.000 0.976 353 Q CA 1.291 57.058 55.803 -0.061 0.000 0.875 353 Q CB 0.131 28.885 28.738 0.027 0.000 0.927 353 Q HN 0.336 nan 8.270 nan 0.000 0.450 354 R N -0.328 120.161 120.500 -0.019 0.000 2.225 354 R HA 0.094 4.434 4.340 -0.000 0.000 0.194 354 R C 1.734 178.027 176.300 -0.011 0.000 0.957 354 R CA 0.210 56.304 56.100 -0.009 0.000 1.042 354 R CB 0.190 30.481 30.300 -0.015 0.000 1.004 354 R HN 0.293 nan 8.270 nan 0.000 0.509 355 I N 0.367 120.928 120.570 -0.015 0.000 2.676 355 I HA -0.187 3.983 4.170 -0.000 0.000 0.259 355 I C 2.410 178.545 176.117 0.029 0.000 1.194 355 I CA 0.893 62.188 61.300 -0.008 0.000 1.473 355 I CB -0.392 37.595 38.000 -0.022 0.000 1.096 355 I HN 0.325 nan 8.210 nan 0.000 0.443 356 H N 1.351 120.381 119.070 -0.067 0.000 2.343 356 H HA -0.064 4.492 4.556 -0.000 0.000 0.303 356 H C 2.315 177.618 175.328 -0.041 0.000 1.068 356 H CA 1.301 57.318 56.048 -0.052 0.000 1.359 356 H CB 0.362 30.096 29.762 -0.046 0.000 1.402 356 H HN 0.293 nan 8.280 nan 0.000 0.515 357 A N 1.087 123.842 122.820 -0.108 0.000 1.978 357 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 357 A C 2.221 179.729 177.584 -0.126 0.000 1.170 357 A CA 1.755 53.699 52.037 -0.154 0.000 0.636 357 A CB -0.459 18.503 19.000 -0.063 0.000 0.810 357 A HN 0.610 nan 8.150 nan 0.000 0.448 358 E N -0.451 119.701 120.200 -0.080 0.000 2.106 358 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 358 E C 1.839 178.392 176.600 -0.078 0.000 0.984 358 E CA 1.055 57.417 56.400 -0.064 0.000 0.806 358 E CB -0.227 29.450 29.700 -0.038 0.000 0.750 358 E HN 0.724 nan 8.360 nan 0.000 0.458 359 I N 0.992 121.507 120.570 -0.091 0.000 2.226 359 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 359 I C 2.212 178.245 176.117 -0.141 0.000 1.100 359 I CA 1.197 62.439 61.300 -0.096 0.000 1.374 359 I CB -0.165 37.797 38.000 -0.063 0.000 1.057 359 I HN 0.015 nan 8.210 nan 0.000 0.413 360 K N 0.807 121.087 120.400 -0.201 0.000 1.973 360 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 360 K C 1.873 178.393 176.600 -0.132 0.000 1.045 360 K CA 1.566 57.735 56.287 -0.197 0.000 0.937 360 K CB -0.258 32.079 32.500 -0.272 0.000 0.721 360 K HN 0.150 nan 8.250 nan 0.000 0.438 361 N N 0.780 119.411 118.700 -0.114 0.000 2.247 361 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 361 N C 1.547 177.023 175.510 -0.057 0.000 1.009 361 N CA 1.745 54.751 53.050 -0.074 0.000 0.872 361 N CB -0.387 38.064 38.487 -0.061 0.000 0.980 361 N HN 0.254 nan 8.380 nan 0.000 0.436 362 S N -0.985 114.677 115.700 -0.063 0.000 2.593 362 S HA 0.170 4.640 4.470 -0.000 0.000 0.217 362 S C 1.297 175.873 174.600 -0.040 0.000 0.966 362 S CA -0.016 58.159 58.200 -0.041 0.000 0.914 362 S CB -0.009 63.169 63.200 -0.038 0.000 0.776 362 S HN 0.226 nan 8.310 nan 0.000 0.523 363 L N 0.308 121.488 121.223 -0.070 0.000 2.906 363 L HA 0.332 4.672 4.340 -0.000 0.000 0.255 363 L C -0.020 176.826 176.870 -0.040 0.000 1.166 363 L CA -0.409 54.383 54.840 -0.080 0.000 0.977 363 L CB 0.219 42.152 42.059 -0.210 0.000 1.313 363 L HN 0.015 nan 8.230 nan 0.000 0.549 364 K N 0.646 121.028 120.400 -0.030 0.000 2.440 364 K HA 0.062 4.382 4.320 -0.000 0.000 0.270 364 K C 1.168 177.776 176.600 0.014 0.000 0.980 364 K CA 0.276 56.555 56.287 -0.012 0.000 0.953 364 K CB 1.247 33.737 32.500 -0.016 0.000 0.925 364 K HN 0.041 nan 8.250 nan 0.000 0.497 365 I N 1.013 121.595 120.570 0.020 0.000 2.480 365 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 365 I C 1.394 177.526 176.117 0.025 0.000 1.124 365 I CA 0.932 62.252 61.300 0.034 0.000 1.444 365 I CB -0.141 37.879 38.000 0.034 0.000 1.098 365 I HN 0.588 nan 8.210 nan 0.000 0.428 366 D N 0.058 120.467 120.400 0.015 0.000 2.348 366 D HA -0.126 4.514 4.640 -0.000 0.000 0.248 366 D C 0.325 176.631 176.300 0.011 0.000 1.142 366 D CA 0.499 54.506 54.000 0.011 0.000 0.904 366 D CB -0.356 40.448 40.800 0.006 0.000 0.901 366 D HN 0.256 nan 8.370 nan 0.000 0.523 367 N N -0.125 118.584 118.700 0.015 0.000 2.537 367 N HA 0.049 4.789 4.740 -0.000 0.000 0.239 367 N C -1.013 174.508 175.510 0.020 0.000 1.402 367 N CA -0.312 52.745 53.050 0.012 0.000 1.311 367 N CB -0.288 38.201 38.487 0.004 0.000 1.386 367 N HN 0.060 nan 8.380 nan 0.000 0.561 368 L N 1.091 122.336 121.223 0.035 0.000 2.704 368 L HA 0.088 4.428 4.340 -0.000 0.000 0.279 368 L C 0.010 176.911 176.870 0.051 0.000 1.147 368 L CA 0.384 55.260 54.840 0.059 0.000 0.994 368 L CB 0.038 42.151 42.059 0.090 0.000 1.332 368 L HN 0.172 nan 8.230 nan 0.000 0.471 369 D N 2.772 123.195 120.400 0.039 0.000 2.518 369 D HA 0.096 4.736 4.640 -0.000 0.000 0.230 369 D C 1.123 177.448 176.300 0.042 0.000 1.138 369 D CA -0.359 53.660 54.000 0.031 0.000 0.964 369 D CB 1.065 41.873 40.800 0.013 0.000 1.011 369 D HN 0.308 nan 8.370 nan 0.000 0.517 370 V N 1.149 121.102 119.914 0.065 0.000 3.078 370 V HA -0.074 4.046 4.120 -0.000 0.000 0.265 370 V C 1.416 177.541 176.094 0.052 0.000 1.122 370 V CA 0.920 63.271 62.300 0.085 0.000 1.141 370 V CB -0.496 31.389 31.823 0.104 0.000 0.735 370 V HN 0.200 nan 8.190 nan 0.000 0.498 371 N N 0.900 119.620 118.700 0.033 0.000 2.402 371 N HA 0.047 4.787 4.740 -0.000 0.000 0.174 371 N C 1.890 177.408 175.510 0.014 0.000 1.027 371 N CA 0.954 54.017 53.050 0.022 0.000 0.891 371 N CB -0.351 38.146 38.487 0.016 0.000 1.016 371 N HN 0.521 nan 8.380 nan 0.000 0.439 372 R N -0.226 120.280 120.500 0.010 0.000 2.276 372 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 372 R C 1.715 178.012 176.300 -0.005 0.000 1.017 372 R CA 0.423 56.524 56.100 0.001 0.000 1.010 372 R CB -0.278 30.020 30.300 -0.004 0.000 0.900 372 R HN 0.225 nan 8.270 nan 0.000 0.469 373 C N -0.219 119.082 119.300 0.001 0.000 2.519 373 C HA 0.203 4.663 4.460 -0.000 0.000 0.281 373 C C 2.332 177.322 174.990 0.001 0.000 1.331 373 C CA 0.002 59.015 59.018 -0.008 0.000 1.725 373 C CB -0.543 27.191 27.740 -0.010 0.000 2.079 373 C HN 0.530 nan 8.230 nan 0.000 0.496 374 I N 0.999 121.578 120.570 0.015 0.000 2.394 374 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 374 I C 2.579 178.701 176.117 0.008 0.000 1.136 374 I CA 1.705 63.015 61.300 0.016 0.000 1.425 374 I CB -0.704 37.310 38.000 0.024 0.000 1.079 374 I HN 0.528 nan 8.210 nan 0.000 0.425 375 E N 1.542 121.745 120.200 0.005 0.000 2.274 375 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 375 E C 2.001 178.599 176.600 -0.003 0.000 0.996 375 E CA 1.022 57.422 56.400 0.001 0.000 0.840 375 E CB 0.170 29.870 29.700 0.000 0.000 0.772 375 E HN 0.502 nan 8.360 nan 0.000 0.491 376 A N 0.199 123.016 122.820 -0.005 0.000 2.197 376 A HA 0.189 4.509 4.320 -0.000 0.000 0.210 376 A C 1.832 179.413 177.584 -0.006 0.000 1.180 376 A CA -0.248 51.783 52.037 -0.009 0.000 0.846 376 A CB 0.084 19.075 19.000 -0.016 0.000 0.884 376 A HN 0.236 nan 8.150 nan 0.000 0.487 377 L N -0.474 120.748 121.223 -0.002 0.000 2.492 377 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 377 L C 1.225 178.097 176.870 0.003 0.000 1.132 377 L CA 0.556 55.397 54.840 0.002 0.000 0.850 377 L CB -0.108 41.955 42.059 0.006 0.000 0.966 377 L HN 0.245 nan 8.230 nan 0.000 0.454 378 D N -0.267 120.134 120.400 0.002 0.000 2.259 378 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 378 D C 1.665 177.964 176.300 -0.001 0.000 0.961 378 D CA 0.662 54.663 54.000 0.002 0.000 0.878 378 D CB 0.169 40.970 40.800 0.003 0.000 1.009 378 D HN 0.174 nan 8.370 nan 0.000 0.490 379 E N 0.034 120.232 120.200 -0.004 0.000 2.482 379 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 379 E C 0.102 176.697 176.600 -0.009 0.000 1.147 379 E CA 0.033 56.429 56.400 -0.007 0.000 0.912 379 E CB -0.008 29.686 29.700 -0.009 0.000 0.938 379 E HN 0.017 nan 8.360 nan 0.000 0.519 380 L N -0.515 120.704 121.223 -0.006 0.000 3.291 380 L HA 0.340 4.679 4.340 -0.000 0.000 0.307 380 L C 0.256 177.124 176.870 -0.003 0.000 1.303 380 L CA 0.100 54.936 54.840 -0.007 0.000 0.949 380 L CB 1.006 43.061 42.059 -0.007 0.000 1.375 380 L HN 0.044 nan 8.230 nan 0.000 0.596 381 A N -1.738 121.081 122.820 -0.002 0.000 2.551 381 A HA 0.538 4.858 4.320 -0.000 0.000 0.252 381 A C 0.713 178.297 177.584 -0.000 0.000 1.199 381 A CA 0.552 52.589 52.037 0.000 0.000 0.972 381 A CB 0.195 19.197 19.000 0.002 0.000 1.153 381 A HN 0.377 nan 8.150 nan 0.000 0.559 387 M N 0.823 120.428 119.600 0.009 0.000 2.686 387 M HA -0.015 4.465 4.480 -0.000 0.000 0.246 387 M C 2.119 178.421 176.300 0.003 0.000 1.096 387 M CA 0.677 55.981 55.300 0.006 0.000 1.076 387 M CB -0.246 32.355 32.600 0.002 0.000 1.504 387 M HN 0.633 nan 8.290 nan 0.000 0.524 388 Q N 0.724 120.527 119.800 0.004 0.000 2.107 388 Q HA -0.102 4.237 4.340 -0.000 0.000 0.195 388 Q C 1.398 177.397 176.000 -0.002 0.000 0.964 388 Q CA 1.391 57.194 55.803 -0.001 0.000 0.833 388 Q CB 0.057 28.795 28.738 0.000 0.000 0.910 388 Q HN 0.548 nan 8.270 nan 0.000 0.465 389 Q N -0.365 119.444 119.800 0.016 0.000 2.488 389 Q HA 0.092 4.432 4.340 -0.000 0.000 0.211 389 Q C 1.415 177.450 176.000 0.060 0.000 0.967 389 Q CA 0.694 56.518 55.803 0.035 0.000 0.926 389 Q CB 0.122 28.903 28.738 0.072 0.000 0.992 389 Q HN 0.297 nan 8.270 nan 0.000 0.506 390 A N 0.394 123.237 122.820 0.038 0.000 2.238 390 A HA -0.084 4.236 4.320 -0.000 0.000 0.208 390 A C 1.759 179.345 177.584 0.004 0.000 1.177 390 A CA 0.415 52.477 52.037 0.041 0.000 0.804 390 A CB 0.056 19.071 19.000 0.025 0.000 0.823 390 A HN 0.295 nan 8.150 nan 0.000 0.482 391 Q N -0.804 118.979 119.800 -0.028 0.000 2.396 391 Q HA 0.067 4.406 4.340 -0.000 0.000 0.209 391 Q C 1.530 177.470 176.000 -0.101 0.000 0.906 391 Q CA 0.237 56.010 55.803 -0.050 0.000 0.927 391 Q CB 0.151 28.865 28.738 -0.041 0.000 1.069 391 Q HN 0.326 nan 8.270 nan 0.000 0.523 392 K N -0.086 120.208 120.400 -0.176 0.000 2.155 392 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 392 K C 0.232 176.559 176.600 -0.456 0.000 1.052 392 K CA 0.853 56.934 56.287 -0.345 0.000 0.948 392 K CB 0.250 32.455 32.500 -0.491 0.000 0.728 392 K HN 0.316 nan 8.250 nan 0.000 0.448 393 H N 0.776 119.810 119.070 -0.060 0.000 2.421 393 H HA 0.135 4.691 4.556 -0.000 0.000 0.241 393 H C 0.960 176.215 175.328 -0.122 0.000 1.428 393 H CA 0.071 56.059 56.048 -0.100 0.000 1.136 393 H CB 0.081 29.785 29.762 -0.097 0.000 1.612 393 H HN 0.142 nan 8.280 nan 0.000 0.537 394 T N -2.252 112.276 114.554 -0.044 0.000 3.014 394 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 394 T C 1.557 176.213 174.700 -0.073 0.000 1.078 394 T CA 0.520 62.591 62.100 -0.048 0.000 1.135 394 T CB 0.304 69.146 68.868 -0.043 0.000 0.895 394 T HN 0.201 nan 8.240 nan 0.000 0.480 395 E N 1.395 121.535 120.200 -0.101 0.000 2.153 395 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 395 E C 2.007 178.445 176.600 -0.270 0.000 0.988 395 E CA 0.925 57.253 56.400 -0.121 0.000 0.811 395 E CB -0.487 29.164 29.700 -0.083 0.000 0.746 395 E HN 0.525 nan 8.360 nan 0.000 0.466 396 M N 0.165 119.476 119.600 -0.481 0.000 2.296 396 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 396 M C 1.420 177.641 176.300 -0.131 0.000 1.064 396 M CA 1.389 56.350 55.300 -0.565 0.000 1.109 396 M CB 0.131 32.481 32.600 -0.416 0.000 1.396 396 M HN 0.109 nan 8.290 nan 0.000 0.430 397 I N -1.396 119.123 120.570 -0.084 0.000 2.852 397 I HA -0.128 4.042 4.170 -0.000 0.000 0.264 397 I C 1.945 178.057 176.117 -0.008 0.000 1.179 397 I CA 0.696 61.979 61.300 -0.027 0.000 1.480 397 I CB -0.856 37.132 38.000 -0.021 0.000 1.111 397 I HN 0.199 nan 8.210 nan 0.000 0.441 398 T N 0.837 115.385 114.554 -0.010 0.000 2.684 398 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 398 T C 1.961 176.679 174.700 0.030 0.000 1.036 398 T CA 2.240 64.346 62.100 0.011 0.000 1.148 398 T CB -0.304 68.573 68.868 0.015 0.000 0.863 398 T HN 0.346 nan 8.240 nan 0.000 0.436 399 T N 1.994 116.587 114.554 0.066 0.000 2.821 399 T HA 0.109 4.459 4.350 -0.000 0.000 0.267 399 T C 1.943 176.664 174.700 0.034 0.000 1.046 399 T CA 0.684 62.833 62.100 0.081 0.000 1.139 399 T CB -0.328 68.674 68.868 0.224 0.000 0.871 399 T HN 0.225 nan 8.240 nan 0.000 0.454 400 L N 0.409 121.653 121.223 0.035 0.000 2.201 400 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 400 L C 2.587 179.463 176.870 0.010 0.000 1.105 400 L CA 1.115 55.965 54.840 0.017 0.000 0.775 400 L CB -0.244 41.824 42.059 0.016 0.000 0.913 400 L HN 0.180 nan 8.230 nan 0.000 0.440 401 K N 0.463 120.869 120.400 0.011 0.000 2.044 401 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 401 K C 2.205 178.813 176.600 0.013 0.000 1.045 401 K CA 0.848 57.143 56.287 0.013 0.000 0.951 401 K CB 0.020 32.527 32.500 0.012 0.000 0.738 401 K HN -0.015 nan 8.250 nan 0.000 0.443 402 K N 1.570 121.975 120.400 0.008 0.000 2.228 402 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 402 K C 1.651 178.250 176.600 -0.002 0.000 1.045 402 K CA 1.724 58.014 56.287 0.005 0.000 0.931 402 K CB -0.245 32.253 32.500 -0.003 0.000 0.727 402 K HN 0.485 nan 8.250 nan 0.000 0.458 403 I N -2.899 117.656 120.570 -0.024 0.000 3.904 403 I HA 0.099 4.269 4.170 -0.000 0.000 0.333 403 I C 1.054 177.200 176.117 0.049 0.000 1.361 403 I CA -0.357 60.911 61.300 -0.052 0.000 1.116 403 I CB 0.192 38.081 38.000 -0.186 0.000 1.028 403 I HN -0.078 nan 8.210 nan 0.000 0.398 404 R N 1.408 121.943 120.500 0.057 0.000 2.119 404 R HA 0.148 4.488 4.340 -0.000 0.000 0.222 404 R C 1.268 177.629 176.300 0.100 0.000 1.088 404 R CA 0.730 56.873 56.100 0.072 0.000 0.984 404 R CB -0.150 30.177 30.300 0.045 0.000 0.884 404 R HN 0.335 nan 8.270 nan 0.000 0.447 405 R N 0.575 121.138 120.500 0.104 0.000 3.192 405 R HA 0.071 4.411 4.340 -0.000 0.000 0.264 405 R C -0.745 175.662 176.300 0.179 0.000 1.464 405 R CA -0.193 55.971 56.100 0.106 0.000 1.309 405 R CB -0.040 30.305 30.300 0.075 0.000 1.283 405 R HN -0.009 nan 8.270 nan 0.000 0.584 406 F N 1.899 121.852 119.950 0.005 0.000 2.384 406 F HA 0.212 4.739 4.527 -0.000 0.000 0.359 406 F C 0.885 176.687 175.800 0.003 0.000 1.143 406 F CA -1.238 56.764 58.000 0.004 0.000 1.216 406 F CB 0.582 39.585 39.000 0.004 0.000 1.512 406 F HN -0.188 nan 8.300 nan 0.000 0.573 407 K N 2.659 122.955 120.400 -0.174 0.000 2.280 407 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 407 K C 2.086 178.497 176.600 -0.314 0.000 1.047 407 K CA 0.834 57.009 56.287 -0.186 0.000 0.942 407 K CB -0.399 32.029 32.500 -0.120 0.000 0.739 407 K HN 0.473 nan 8.250 nan 0.000 0.457 408 V N 0.846 120.370 119.914 -0.651 0.000 2.233 408 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 408 V C 1.353 177.241 176.094 -0.343 0.000 1.050 408 V CA 1.394 63.341 62.300 -0.589 0.000 1.010 408 V CB -0.209 31.064 31.823 -0.917 0.000 0.637 408 V HN 0.227 nan 8.190 nan 0.000 0.444 409 S N -0.991 114.526 115.700 -0.305 0.000 2.437 409 S HA 0.258 4.728 4.470 -0.000 0.000 0.305 409 S C 0.678 175.281 174.600 0.004 0.000 1.109 409 S CA -0.746 57.428 58.200 -0.043 0.000 1.099 409 S CB 1.496 64.764 63.200 0.113 0.000 1.004 409 S HN 0.348 nan 8.310 nan 0.000 0.475 410 Q N 3.314 123.113 119.800 -0.001 0.000 2.212 410 Q HA 0.022 4.362 4.340 -0.000 0.000 0.199 410 Q C 1.973 177.993 176.000 0.033 0.000 0.950 410 Q CA 0.891 56.701 55.803 0.011 0.000 0.863 410 Q CB -0.328 28.408 28.738 -0.002 0.000 0.944 410 Q HN 0.651 nan 8.270 nan 0.000 0.465 411 V N 1.068 121.003 119.914 0.036 0.000 2.809 411 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 411 V C 2.134 178.261 176.094 0.055 0.000 1.080 411 V CA 0.993 63.316 62.300 0.039 0.000 1.102 411 V CB -0.359 31.482 31.823 0.031 0.000 0.705 411 V HN 0.240 nan 8.190 nan 0.000 0.475 412 I N -0.839 119.784 120.570 0.089 0.000 2.584 412 I HA -0.163 4.007 4.170 -0.000 0.000 0.255 412 I C 2.352 178.534 176.117 0.109 0.000 1.145 412 I CA 1.254 62.621 61.300 0.111 0.000 1.462 412 I CB -0.126 37.991 38.000 0.195 0.000 1.102 412 I HN 0.273 nan 8.210 nan 0.000 0.433 413 M N 0.091 119.761 119.600 0.117 0.000 2.175 413 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 413 M C 2.174 178.508 176.300 0.058 0.000 1.063 413 M CA 1.715 57.072 55.300 0.095 0.000 1.119 413 M CB -0.271 32.376 32.600 0.079 0.000 1.377 413 M HN 0.189 nan 8.290 nan 0.000 0.415 414 E N 0.771 120.999 120.200 0.046 0.000 2.016 414 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 414 E C 1.734 178.351 176.600 0.028 0.000 0.985 414 E CA 1.103 57.522 56.400 0.032 0.000 0.802 414 E CB 0.172 29.888 29.700 0.026 0.000 0.762 414 E HN 0.367 nan 8.360 nan 0.000 0.448 415 K N 0.363 120.780 120.400 0.029 0.000 2.362 415 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 415 K C 2.295 178.908 176.600 0.021 0.000 1.046 415 K CA 1.120 57.420 56.287 0.022 0.000 0.952 415 K CB 0.008 32.520 32.500 0.020 0.000 0.753 415 K HN 0.136 nan 8.250 nan 0.000 0.466 416 S N 0.116 115.832 115.700 0.027 0.000 2.395 416 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 416 S C 2.006 176.618 174.600 0.021 0.000 1.027 416 S CA 1.128 59.341 58.200 0.022 0.000 0.965 416 S CB -0.266 62.949 63.200 0.026 0.000 0.812 416 S HN 0.085 nan 8.310 nan 0.000 0.482 417 T N 2.167 116.735 114.554 0.025 0.000 2.904 417 T HA 0.199 4.549 4.350 -0.000 0.000 0.267 417 T C 1.014 175.723 174.700 0.016 0.000 1.059 417 T CA 0.662 62.775 62.100 0.021 0.000 1.137 417 T CB -0.354 68.528 68.868 0.023 0.000 0.879 417 T HN 0.456 nan 8.240 nan 0.000 0.467 418 M N 0.000 119.609 119.600 0.016 0.000 0.000 418 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 418 M CA 0.000 55.307 55.300 0.012 0.000 0.000 418 M CB 0.000 32.607 32.600 0.012 0.000 0.000 418 M HN 0.000 nan 8.290 nan 0.000 0.000