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_H DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELXXXXVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TM 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 0.000 174.609 174.600 0.016 0.000 0.000 347 S CA 0.000 58.210 58.200 0.016 0.000 0.000 347 S CB 0.000 63.206 63.200 0.010 0.000 0.000 348 M N 3.175 122.786 119.600 0.019 0.000 2.446 348 M HA 0.198 4.678 4.480 -0.001 0.000 0.263 348 M C 1.267 177.585 176.300 0.031 0.000 1.066 348 M CA 2.240 57.549 55.300 0.014 0.000 1.087 348 M CB -0.873 31.739 32.600 0.020 0.000 1.406 348 M HN 0.452 nan 8.290 nan 0.000 0.459 349 D N -0.819 119.625 120.400 0.074 0.000 2.183 349 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 349 D C 1.849 178.217 176.300 0.113 0.000 0.969 349 D CA 1.504 55.605 54.000 0.169 0.000 0.842 349 D CB 0.067 40.946 40.800 0.132 0.000 0.957 349 D HN 0.579 nan 8.370 nan 0.000 0.484 350 S N -1.117 114.609 115.700 0.044 0.000 2.503 350 S HA 0.062 4.531 4.470 -0.001 0.000 0.217 350 S C 1.939 176.525 174.600 -0.022 0.000 0.999 350 S CA -0.242 57.970 58.200 0.021 0.000 0.914 350 S CB 0.099 63.313 63.200 0.023 0.000 0.782 350 S HN 0.140 nan 8.310 nan 0.000 0.520 351 R N 1.063 121.539 120.500 -0.039 0.000 2.062 351 R HA 0.145 4.484 4.340 -0.001 0.000 0.231 351 R C 2.110 178.350 176.300 -0.100 0.000 1.136 351 R CA 1.346 57.414 56.100 -0.053 0.000 0.948 351 R CB -0.481 29.794 30.300 -0.041 0.000 0.845 351 R HN 0.433 nan 8.270 nan 0.000 0.430 352 L N 0.606 121.710 121.223 -0.199 0.000 2.093 352 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 352 L C 2.747 179.447 176.870 -0.283 0.000 1.085 352 L CA 1.330 55.978 54.840 -0.320 0.000 0.755 352 L CB -0.377 41.307 42.059 -0.625 0.000 0.904 352 L HN 0.361 nan 8.230 nan 0.000 0.435 353 Q N -0.093 119.553 119.800 -0.256 0.000 2.297 353 Q HA -0.235 4.104 4.340 -0.001 0.000 0.208 353 Q C 2.281 178.296 176.000 0.024 0.000 0.981 353 Q CA 1.339 57.116 55.803 -0.043 0.000 0.876 353 Q CB 0.119 28.881 28.738 0.041 0.000 0.921 353 Q HN 0.333 nan 8.270 nan 0.000 0.446 354 R N -0.309 120.183 120.500 -0.013 0.000 2.225 354 R HA 0.088 4.428 4.340 -0.001 0.000 0.194 354 R C 1.777 178.071 176.300 -0.011 0.000 0.957 354 R CA 0.217 56.313 56.100 -0.007 0.000 1.042 354 R CB 0.169 30.461 30.300 -0.013 0.000 1.004 354 R HN 0.293 nan 8.270 nan 0.000 0.509 355 I N 0.445 121.006 120.570 -0.014 0.000 2.676 355 I HA -0.201 3.969 4.170 -0.001 0.000 0.259 355 I C 2.429 178.562 176.117 0.027 0.000 1.194 355 I CA 0.943 62.238 61.300 -0.008 0.000 1.473 355 I CB -0.420 37.567 38.000 -0.022 0.000 1.096 355 I HN 0.333 nan 8.210 nan 0.000 0.443 356 H N 1.366 120.398 119.070 -0.065 0.000 2.333 356 H HA -0.079 4.476 4.556 -0.001 0.000 0.302 356 H C 2.315 177.619 175.328 -0.039 0.000 1.075 356 H CA 1.353 57.371 56.048 -0.049 0.000 1.348 356 H CB 0.351 30.087 29.762 -0.042 0.000 1.393 356 H HN 0.295 nan 8.280 nan 0.000 0.509 357 A N 1.085 123.828 122.820 -0.129 0.000 1.940 357 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 357 A C 2.233 179.738 177.584 -0.132 0.000 1.176 357 A CA 1.757 53.693 52.037 -0.168 0.000 0.631 357 A CB -0.480 18.478 19.000 -0.070 0.000 0.814 357 A HN 0.611 nan 8.150 nan 0.000 0.446 358 E N -0.431 119.719 120.200 -0.083 0.000 2.106 358 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 358 E C 1.841 178.393 176.600 -0.081 0.000 0.984 358 E CA 1.126 57.486 56.400 -0.066 0.000 0.806 358 E CB -0.241 29.435 29.700 -0.040 0.000 0.750 358 E HN 0.726 nan 8.360 nan 0.000 0.458 359 I N 0.959 121.473 120.570 -0.093 0.000 2.286 359 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 359 I C 2.197 178.229 176.117 -0.141 0.000 1.115 359 I CA 1.194 62.436 61.300 -0.097 0.000 1.392 359 I CB -0.162 37.802 38.000 -0.061 0.000 1.065 359 I HN 0.018 nan 8.210 nan 0.000 0.418 360 K N 0.772 121.051 120.400 -0.201 0.000 1.980 360 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 360 K C 1.868 178.388 176.600 -0.132 0.000 1.043 360 K CA 1.484 57.654 56.287 -0.195 0.000 0.938 360 K CB -0.248 32.092 32.500 -0.268 0.000 0.724 360 K HN 0.147 nan 8.250 nan 0.000 0.438 361 N N 0.788 119.419 118.700 -0.115 0.000 2.322 361 N HA -0.158 4.581 4.740 -0.001 0.000 0.189 361 N C 1.523 176.999 175.510 -0.057 0.000 1.012 361 N CA 1.702 54.707 53.050 -0.074 0.000 0.880 361 N CB -0.344 38.106 38.487 -0.062 0.000 0.967 361 N HN 0.248 nan 8.380 nan 0.000 0.439 362 S N -1.019 114.643 115.700 -0.063 0.000 2.593 362 S HA 0.184 4.653 4.470 -0.001 0.000 0.217 362 S C 1.261 175.837 174.600 -0.040 0.000 0.966 362 S CA -0.073 58.102 58.200 -0.041 0.000 0.914 362 S CB 0.002 63.179 63.200 -0.038 0.000 0.776 362 S HN 0.216 nan 8.310 nan 0.000 0.523 363 L N 0.328 121.509 121.223 -0.070 0.000 2.906 363 L HA 0.338 4.678 4.340 -0.001 0.000 0.255 363 L C 0.016 176.863 176.870 -0.038 0.000 1.166 363 L CA -0.404 54.389 54.840 -0.079 0.000 0.977 363 L CB 0.225 42.158 42.059 -0.209 0.000 1.313 363 L HN 0.023 nan 8.230 nan 0.000 0.549 364 K N 0.581 120.964 120.400 -0.029 0.000 2.336 364 K HA 0.084 4.404 4.320 -0.001 0.000 0.262 364 K C 1.169 177.778 176.600 0.015 0.000 0.992 364 K CA 0.222 56.503 56.287 -0.011 0.000 0.927 364 K CB 1.309 33.800 32.500 -0.015 0.000 0.956 364 K HN 0.025 nan 8.250 nan 0.000 0.495 365 I N 0.899 121.482 120.570 0.020 0.000 2.480 365 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 365 I C 1.396 177.528 176.117 0.025 0.000 1.124 365 I CA 0.891 62.211 61.300 0.033 0.000 1.444 365 I CB -0.141 37.879 38.000 0.033 0.000 1.098 365 I HN 0.589 nan 8.210 nan 0.000 0.428 366 D N 0.102 120.511 120.400 0.015 0.000 2.348 366 D HA -0.127 4.513 4.640 -0.001 0.000 0.248 366 D C 0.291 176.598 176.300 0.011 0.000 1.142 366 D CA 0.502 54.509 54.000 0.011 0.000 0.904 366 D CB -0.357 40.447 40.800 0.007 0.000 0.901 366 D HN 0.249 nan 8.370 nan 0.000 0.523 367 N N -0.095 118.614 118.700 0.015 0.000 2.537 367 N HA 0.046 4.786 4.740 -0.001 0.000 0.239 367 N C -1.065 174.457 175.510 0.020 0.000 1.402 367 N CA -0.309 52.749 53.050 0.013 0.000 1.311 367 N CB -0.345 38.145 38.487 0.004 0.000 1.386 367 N HN 0.072 nan 8.380 nan 0.000 0.561 368 L N 1.067 122.311 121.223 0.036 0.000 2.617 368 L HA 0.114 4.453 4.340 -0.001 0.000 0.282 368 L C 0.035 176.937 176.870 0.053 0.000 1.174 368 L CA 0.302 55.178 54.840 0.060 0.000 1.016 368 L CB 0.059 42.172 42.059 0.090 0.000 1.337 368 L HN 0.158 nan 8.230 nan 0.000 0.460 369 D N 2.672 123.095 120.400 0.040 0.000 2.518 369 D HA 0.082 4.722 4.640 -0.001 0.000 0.230 369 D C 1.196 177.521 176.300 0.043 0.000 1.138 369 D CA -0.332 53.687 54.000 0.031 0.000 0.964 369 D CB 0.975 41.783 40.800 0.013 0.000 1.011 369 D HN 0.316 nan 8.370 nan 0.000 0.517 370 V N 1.009 120.963 119.914 0.067 0.000 3.026 370 V HA -0.109 4.010 4.120 -0.001 0.000 0.265 370 V C 1.414 177.539 176.094 0.052 0.000 1.121 370 V CA 1.028 63.380 62.300 0.086 0.000 1.142 370 V CB -0.516 31.370 31.823 0.106 0.000 0.730 370 V HN 0.198 nan 8.190 nan 0.000 0.503 371 N N 0.803 119.523 118.700 0.034 0.000 2.409 371 N HA 0.053 4.793 4.740 -0.001 0.000 0.174 371 N C 1.879 177.398 175.510 0.014 0.000 1.037 371 N CA 0.934 53.998 53.050 0.022 0.000 0.898 371 N CB -0.325 38.172 38.487 0.017 0.000 1.010 371 N HN 0.538 nan 8.380 nan 0.000 0.445 372 R N -0.303 120.203 120.500 0.010 0.000 2.275 372 R HA 0.106 4.446 4.340 -0.001 0.000 0.199 372 R C 1.688 177.985 176.300 -0.005 0.000 0.989 372 R CA 0.370 56.471 56.100 0.000 0.000 1.016 372 R CB -0.259 30.039 30.300 -0.004 0.000 0.918 372 R HN 0.217 nan 8.270 nan 0.000 0.473 373 C N -0.213 119.088 119.300 0.000 0.000 2.538 373 C HA 0.210 4.669 4.460 -0.001 0.000 0.281 373 C C 2.321 177.312 174.990 0.001 0.000 1.320 373 C CA 0.003 59.016 59.018 -0.009 0.000 1.714 373 C CB -0.542 27.191 27.740 -0.011 0.000 2.095 373 C HN 0.533 nan 8.230 nan 0.000 0.497 374 I N 1.041 121.619 120.570 0.015 0.000 2.454 374 I HA -0.152 4.018 4.170 -0.001 0.000 0.254 374 I C 2.575 178.697 176.117 0.008 0.000 1.156 374 I CA 1.725 63.035 61.300 0.016 0.000 1.433 374 I CB -0.697 37.317 38.000 0.023 0.000 1.082 374 I HN 0.537 nan 8.210 nan 0.000 0.432 375 E N 1.501 121.704 120.200 0.005 0.000 2.274 375 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 375 E C 2.034 178.632 176.600 -0.003 0.000 0.996 375 E CA 1.000 57.400 56.400 0.001 0.000 0.840 375 E CB 0.171 29.871 29.700 -0.000 0.000 0.772 375 E HN 0.503 nan 8.360 nan 0.000 0.491 376 A N 0.247 123.063 122.820 -0.006 0.000 2.197 376 A HA 0.178 4.497 4.320 -0.001 0.000 0.210 376 A C 1.858 179.438 177.584 -0.006 0.000 1.180 376 A CA -0.219 51.813 52.037 -0.009 0.000 0.846 376 A CB 0.051 19.041 19.000 -0.017 0.000 0.884 376 A HN 0.234 nan 8.150 nan 0.000 0.487 377 L N -0.433 120.789 121.223 -0.003 0.000 2.478 377 L HA -0.033 4.307 4.340 -0.001 0.000 0.223 377 L C 1.221 178.092 176.870 0.002 0.000 1.140 377 L CA 0.586 55.427 54.840 0.001 0.000 0.842 377 L CB -0.136 41.926 42.059 0.005 0.000 0.953 377 L HN 0.253 nan 8.230 nan 0.000 0.452 378 D N -0.315 120.085 120.400 0.001 0.000 2.259 378 D HA -0.126 4.513 4.640 -0.001 0.000 0.216 378 D C 1.660 177.959 176.300 -0.002 0.000 0.961 378 D CA 0.638 54.639 54.000 0.001 0.000 0.878 378 D CB 0.168 40.970 40.800 0.002 0.000 1.009 378 D HN 0.175 nan 8.370 nan 0.000 0.490 379 E N 0.056 120.254 120.200 -0.004 0.000 2.482 379 E HA -0.010 4.340 4.350 -0.001 0.000 0.200 379 E C -0.176 176.418 176.600 -0.010 0.000 1.147 379 E CA -0.032 56.364 56.400 -0.007 0.000 0.912 379 E CB -0.012 29.683 29.700 -0.009 0.000 0.938 379 E HN 0.031 nan 8.360 nan 0.000 0.519 386 T N 0.772 115.336 114.554 0.016 0.000 2.952 386 T HA 0.600 4.949 4.350 -0.001 0.000 0.286 386 T C 0.815 175.524 174.700 0.015 0.000 1.024 386 T CA -0.765 61.343 62.100 0.013 0.000 1.029 386 T CB 1.644 70.518 68.868 0.010 0.000 1.094 386 T HN 0.532 nan 8.240 nan 0.000 0.515 387 M N 0.646 120.251 119.600 0.009 0.000 2.686 387 M HA -0.036 4.444 4.480 -0.001 0.000 0.246 387 M C 2.229 178.531 176.300 0.004 0.000 1.096 387 M CA 0.569 55.873 55.300 0.007 0.000 1.076 387 M CB -0.214 32.387 32.600 0.003 0.000 1.504 387 M HN 0.710 nan 8.290 nan 0.000 0.524 388 Q N 0.748 120.552 119.800 0.006 0.000 2.061 388 Q HA -0.107 4.233 4.340 -0.001 0.000 0.195 388 Q C 1.379 177.380 176.000 0.002 0.000 0.967 388 Q CA 1.402 57.206 55.803 0.001 0.000 0.829 388 Q CB 0.049 28.788 28.738 0.002 0.000 0.900 388 Q HN 0.547 nan 8.270 nan 0.000 0.450 389 Q N -0.389 119.422 119.800 0.019 0.000 2.488 389 Q HA 0.095 4.435 4.340 -0.001 0.000 0.211 389 Q C 1.390 177.433 176.000 0.071 0.000 0.967 389 Q CA 0.656 56.484 55.803 0.042 0.000 0.926 389 Q CB 0.142 28.927 28.738 0.078 0.000 0.992 389 Q HN 0.298 nan 8.270 nan 0.000 0.506 390 A N 0.366 123.212 122.820 0.043 0.000 2.238 390 A HA -0.081 4.238 4.320 -0.001 0.000 0.208 390 A C 1.767 179.356 177.584 0.008 0.000 1.177 390 A CA 0.392 52.457 52.037 0.045 0.000 0.804 390 A CB 0.068 19.084 19.000 0.027 0.000 0.823 390 A HN 0.292 nan 8.150 nan 0.000 0.482 391 Q N -0.759 119.027 119.800 -0.024 0.000 2.396 391 Q HA 0.056 4.396 4.340 -0.001 0.000 0.209 391 Q C 1.538 177.479 176.000 -0.098 0.000 0.906 391 Q CA 0.283 56.057 55.803 -0.047 0.000 0.927 391 Q CB 0.144 28.858 28.738 -0.039 0.000 1.069 391 Q HN 0.322 nan 8.270 nan 0.000 0.523 392 K N -0.086 120.210 120.400 -0.172 0.000 2.155 392 K HA -0.040 4.280 4.320 -0.001 0.000 0.203 392 K C 0.264 176.590 176.600 -0.457 0.000 1.052 392 K CA 0.873 56.954 56.287 -0.344 0.000 0.948 392 K CB 0.232 32.437 32.500 -0.493 0.000 0.728 392 K HN 0.319 nan 8.250 nan 0.000 0.448 393 H N 0.795 119.830 119.070 -0.058 0.000 2.452 393 H HA 0.134 4.689 4.556 -0.001 0.000 0.240 393 H C 0.971 176.228 175.328 -0.119 0.000 1.498 393 H CA 0.082 56.072 56.048 -0.097 0.000 1.142 393 H CB 0.068 29.774 29.762 -0.093 0.000 1.599 393 H HN 0.149 nan 8.280 nan 0.000 0.527 394 T N -2.222 112.306 114.554 -0.044 0.000 2.985 394 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 394 T C 1.562 176.217 174.700 -0.075 0.000 1.076 394 T CA 0.555 62.625 62.100 -0.049 0.000 1.135 394 T CB 0.293 69.135 68.868 -0.043 0.000 0.890 394 T HN 0.202 nan 8.240 nan 0.000 0.480 395 E N 1.376 121.514 120.200 -0.103 0.000 2.153 395 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 395 E C 2.011 178.447 176.600 -0.273 0.000 0.988 395 E CA 0.917 57.241 56.400 -0.126 0.000 0.811 395 E CB -0.492 29.155 29.700 -0.089 0.000 0.746 395 E HN 0.530 nan 8.360 nan 0.000 0.466 396 M N 0.179 119.495 119.600 -0.474 0.000 2.296 396 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 396 M C 1.421 177.639 176.300 -0.136 0.000 1.064 396 M CA 1.404 56.371 55.300 -0.556 0.000 1.109 396 M CB 0.124 32.483 32.600 -0.401 0.000 1.396 396 M HN 0.110 nan 8.290 nan 0.000 0.430 397 I N -1.412 119.105 120.570 -0.087 0.000 2.852 397 I HA -0.127 4.043 4.170 -0.001 0.000 0.264 397 I C 1.946 178.056 176.117 -0.012 0.000 1.179 397 I CA 0.706 61.988 61.300 -0.030 0.000 1.480 397 I CB -0.896 37.091 38.000 -0.022 0.000 1.111 397 I HN 0.202 nan 8.210 nan 0.000 0.441 398 T N 0.888 115.433 114.554 -0.015 0.000 2.684 398 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 398 T C 1.964 176.679 174.700 0.025 0.000 1.036 398 T CA 2.254 64.358 62.100 0.006 0.000 1.148 398 T CB -0.306 68.569 68.868 0.010 0.000 0.863 398 T HN 0.351 nan 8.240 nan 0.000 0.436 399 T N 2.018 116.607 114.554 0.058 0.000 2.821 399 T HA 0.104 4.454 4.350 -0.001 0.000 0.267 399 T C 1.952 176.671 174.700 0.031 0.000 1.046 399 T CA 0.700 62.846 62.100 0.078 0.000 1.139 399 T CB -0.347 68.654 68.868 0.222 0.000 0.871 399 T HN 0.226 nan 8.240 nan 0.000 0.454 400 L N 0.421 121.663 121.223 0.031 0.000 2.201 400 L HA -0.017 4.322 4.340 -0.001 0.000 0.212 400 L C 2.590 179.465 176.870 0.009 0.000 1.105 400 L CA 1.139 55.988 54.840 0.015 0.000 0.775 400 L CB -0.250 41.818 42.059 0.013 0.000 0.913 400 L HN 0.186 nan 8.230 nan 0.000 0.440 401 K N 0.423 120.829 120.400 0.010 0.000 2.044 401 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 401 K C 2.205 178.813 176.600 0.013 0.000 1.045 401 K CA 0.786 57.080 56.287 0.012 0.000 0.951 401 K CB 0.022 32.529 32.500 0.011 0.000 0.738 401 K HN -0.019 nan 8.250 nan 0.000 0.443 402 K N 1.605 122.010 120.400 0.008 0.000 2.228 402 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 402 K C 1.666 178.266 176.600 -0.000 0.000 1.045 402 K CA 1.728 58.018 56.287 0.006 0.000 0.931 402 K CB -0.246 32.253 32.500 -0.002 0.000 0.727 402 K HN 0.485 nan 8.250 nan 0.000 0.458 403 I N -2.901 117.655 120.570 -0.023 0.000 3.904 403 I HA 0.090 4.259 4.170 -0.001 0.000 0.333 403 I C 1.074 177.222 176.117 0.051 0.000 1.361 403 I CA -0.326 60.943 61.300 -0.051 0.000 1.116 403 I CB 0.175 38.060 38.000 -0.191 0.000 1.028 403 I HN -0.076 nan 8.210 nan 0.000 0.398 404 R N 1.426 121.960 120.500 0.058 0.000 2.119 404 R HA 0.144 4.483 4.340 -0.001 0.000 0.222 404 R C 1.270 177.631 176.300 0.101 0.000 1.088 404 R CA 0.734 56.877 56.100 0.073 0.000 0.984 404 R CB -0.158 30.170 30.300 0.046 0.000 0.884 404 R HN 0.335 nan 8.270 nan 0.000 0.447 405 R N 0.571 121.134 120.500 0.105 0.000 3.192 405 R HA 0.072 4.412 4.340 -0.001 0.000 0.264 405 R C -0.746 175.661 176.300 0.178 0.000 1.464 405 R CA -0.197 55.967 56.100 0.106 0.000 1.309 405 R CB -0.038 30.307 30.300 0.075 0.000 1.283 405 R HN -0.008 nan 8.270 nan 0.000 0.584 406 F N 1.903 121.856 119.950 0.005 0.000 2.384 406 F HA 0.209 4.736 4.527 -0.000 0.000 0.359 406 F C 0.890 176.691 175.800 0.003 0.000 1.143 406 F CA -1.212 56.791 58.000 0.004 0.000 1.216 406 F CB 0.583 39.585 39.000 0.004 0.000 1.512 406 F HN -0.189 nan 8.300 nan 0.000 0.573 407 K N 2.656 122.950 120.400 -0.178 0.000 2.280 407 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 407 K C 2.076 178.488 176.600 -0.314 0.000 1.047 407 K CA 0.804 56.979 56.287 -0.186 0.000 0.942 407 K CB -0.385 32.041 32.500 -0.122 0.000 0.739 407 K HN 0.471 nan 8.250 nan 0.000 0.457 408 V N 0.824 120.344 119.914 -0.656 0.000 2.233 408 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 408 V C 1.350 177.239 176.094 -0.340 0.000 1.050 408 V CA 1.390 63.335 62.300 -0.593 0.000 1.010 408 V CB -0.207 31.058 31.823 -0.930 0.000 0.637 408 V HN 0.228 nan 8.190 nan 0.000 0.444 409 S N -0.967 114.555 115.700 -0.297 0.000 2.437 409 S HA 0.256 4.725 4.470 -0.001 0.000 0.305 409 S C 0.667 175.272 174.600 0.008 0.000 1.109 409 S CA -0.742 57.435 58.200 -0.038 0.000 1.099 409 S CB 1.493 64.764 63.200 0.118 0.000 1.004 409 S HN 0.350 nan 8.310 nan 0.000 0.475 410 Q N 3.314 123.115 119.800 0.001 0.000 2.212 410 Q HA 0.031 4.371 4.340 -0.001 0.000 0.199 410 Q C 1.931 177.952 176.000 0.033 0.000 0.950 410 Q CA 0.865 56.675 55.803 0.012 0.000 0.863 410 Q CB -0.280 28.457 28.738 -0.002 0.000 0.944 410 Q HN 0.648 nan 8.270 nan 0.000 0.465 411 V N 0.985 120.921 119.914 0.037 0.000 2.871 411 V HA -0.108 4.012 4.120 -0.001 0.000 0.256 411 V C 2.121 178.248 176.094 0.056 0.000 1.082 411 V CA 0.921 63.245 62.300 0.039 0.000 1.105 411 V CB -0.335 31.507 31.823 0.031 0.000 0.713 411 V HN 0.235 nan 8.190 nan 0.000 0.473 412 I N -0.780 119.843 120.570 0.090 0.000 2.500 412 I HA -0.168 4.001 4.170 -0.001 0.000 0.252 412 I C 2.357 178.539 176.117 0.108 0.000 1.142 412 I CA 1.291 62.657 61.300 0.111 0.000 1.451 412 I CB -0.131 37.985 38.000 0.192 0.000 1.093 412 I HN 0.276 nan 8.210 nan 0.000 0.430 413 M N 0.082 119.751 119.600 0.116 0.000 2.175 413 M HA -0.214 4.266 4.480 -0.001 0.000 0.264 413 M C 2.183 178.518 176.300 0.058 0.000 1.063 413 M CA 1.718 57.075 55.300 0.095 0.000 1.119 413 M CB -0.267 32.381 32.600 0.079 0.000 1.377 413 M HN 0.188 nan 8.290 nan 0.000 0.415 414 E N 0.758 120.986 120.200 0.046 0.000 2.016 414 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 414 E C 1.714 178.331 176.600 0.028 0.000 0.985 414 E CA 1.122 57.541 56.400 0.032 0.000 0.802 414 E CB 0.173 29.888 29.700 0.026 0.000 0.762 414 E HN 0.368 nan 8.360 nan 0.000 0.448 415 K N 0.346 120.763 120.400 0.028 0.000 2.362 415 K HA -0.071 4.249 4.320 -0.001 0.000 0.200 415 K C 2.274 178.887 176.600 0.021 0.000 1.046 415 K CA 1.073 57.373 56.287 0.022 0.000 0.952 415 K CB 0.034 32.546 32.500 0.020 0.000 0.753 415 K HN 0.130 nan 8.250 nan 0.000 0.466 416 S N 0.109 115.825 115.700 0.027 0.000 2.406 416 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 416 S C 2.010 176.623 174.600 0.020 0.000 1.030 416 S CA 1.099 59.312 58.200 0.022 0.000 0.958 416 S CB -0.262 62.953 63.200 0.025 0.000 0.811 416 S HN 0.080 nan 8.310 nan 0.000 0.489 417 T N 2.213 116.781 114.554 0.025 0.000 2.857 417 T HA 0.189 4.539 4.350 -0.001 0.000 0.266 417 T C 1.030 175.739 174.700 0.016 0.000 1.048 417 T CA 0.708 62.821 62.100 0.021 0.000 1.139 417 T CB -0.364 68.518 68.868 0.023 0.000 0.874 417 T HN 0.455 nan 8.240 nan 0.000 0.455 418 M N 0.000 119.609 119.600 0.015 0.000 2.572 418 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 418 M CA 0.000 55.307 55.300 0.012 0.000 0.988 418 M CB 0.000 32.607 32.600 0.012 0.000 1.302 418 M HN 0.000 nan 8.290 nan 0.000 0.411