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_G DATA FIRST_RESID 348 DATA SEQUENCE MDSRLQRIHA EIKNSLKIDN LDVNRCIEAL DELXXXQVTM QQAQKHTEMI DATA SEQUENCE TTLKKIRRFK VSQVIMEKST MLYNKF 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 0.000 176.329 176.300 0.048 0.000 0.000 348 M CA 0.000 55.317 55.300 0.028 0.000 0.000 348 M CB 0.000 32.621 32.600 0.036 0.000 0.000 349 D N 0.220 120.671 120.400 0.085 0.000 2.183 349 D HA 0.012 4.652 4.640 0.000 0.000 0.203 349 D C 1.656 178.027 176.300 0.118 0.000 0.969 349 D CA 1.988 56.093 54.000 0.177 0.000 0.842 349 D CB 0.303 41.182 40.800 0.132 0.000 0.957 349 D HN 0.571 nan 8.370 nan 0.000 0.484 350 S N -1.075 114.654 115.700 0.048 0.000 2.503 350 S HA 0.055 4.525 4.470 0.000 0.000 0.217 350 S C 1.944 176.533 174.600 -0.019 0.000 0.999 350 S CA -0.222 57.991 58.200 0.022 0.000 0.914 350 S CB 0.079 63.294 63.200 0.024 0.000 0.782 350 S HN 0.145 nan 8.310 nan 0.000 0.520 351 R N 1.061 121.542 120.500 -0.031 0.000 2.062 351 R HA 0.134 4.474 4.340 0.000 0.000 0.231 351 R C 2.100 178.348 176.300 -0.087 0.000 1.136 351 R CA 1.399 57.474 56.100 -0.041 0.000 0.948 351 R CB -0.489 29.796 30.300 -0.025 0.000 0.845 351 R HN 0.439 nan 8.270 nan 0.000 0.430 352 L N 0.591 121.702 121.223 -0.186 0.000 2.141 352 L HA -0.142 4.198 4.340 0.000 0.000 0.209 352 L C 2.733 179.427 176.870 -0.292 0.000 1.094 352 L CA 1.258 55.914 54.840 -0.307 0.000 0.763 352 L CB -0.349 41.352 42.059 -0.598 0.000 0.908 352 L HN 0.364 nan 8.230 nan 0.000 0.437 353 Q N -0.044 119.596 119.800 -0.267 0.000 2.291 353 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 353 Q C 2.274 178.284 176.000 0.016 0.000 0.976 353 Q CA 1.275 57.040 55.803 -0.063 0.000 0.875 353 Q CB 0.136 28.888 28.738 0.024 0.000 0.927 353 Q HN 0.338 nan 8.270 nan 0.000 0.450 354 R N -0.315 120.177 120.500 -0.014 0.000 2.225 354 R HA 0.095 4.435 4.340 0.000 0.000 0.194 354 R C 1.726 178.024 176.300 -0.004 0.000 0.957 354 R CA 0.194 56.292 56.100 -0.004 0.000 1.042 354 R CB 0.191 30.485 30.300 -0.009 0.000 1.004 354 R HN 0.292 nan 8.270 nan 0.000 0.509 355 I N 0.416 120.983 120.570 -0.005 0.000 2.676 355 I HA -0.188 3.982 4.170 0.000 0.000 0.259 355 I C 2.417 178.557 176.117 0.039 0.000 1.194 355 I CA 0.897 62.202 61.300 0.007 0.000 1.473 355 I CB -0.393 37.608 38.000 0.003 0.000 1.096 355 I HN 0.327 nan 8.210 nan 0.000 0.443 356 H N 1.360 120.393 119.070 -0.061 0.000 2.343 356 H HA -0.073 4.483 4.556 0.000 0.000 0.303 356 H C 2.322 177.626 175.328 -0.039 0.000 1.068 356 H CA 1.323 57.340 56.048 -0.051 0.000 1.359 356 H CB 0.342 30.070 29.762 -0.056 0.000 1.402 356 H HN 0.287 nan 8.280 nan 0.000 0.515 357 A N 1.160 123.912 122.820 -0.113 0.000 1.940 357 A HA -0.207 4.113 4.320 0.000 0.000 0.219 357 A C 2.238 179.747 177.584 -0.124 0.000 1.176 357 A CA 1.879 53.824 52.037 -0.155 0.000 0.631 357 A CB -0.537 18.425 19.000 -0.063 0.000 0.814 357 A HN 0.624 nan 8.150 nan 0.000 0.446 358 E N -0.473 119.683 120.200 -0.074 0.000 2.072 358 E HA -0.128 4.222 4.350 0.000 0.000 0.191 358 E C 1.859 178.416 176.600 -0.071 0.000 0.985 358 E CA 1.170 57.536 56.400 -0.056 0.000 0.801 358 E CB -0.253 29.429 29.700 -0.029 0.000 0.750 358 E HN 0.733 nan 8.360 nan 0.000 0.452 359 I N 0.937 121.458 120.570 -0.083 0.000 2.286 359 I HA -0.287 3.883 4.170 0.000 0.000 0.248 359 I C 2.223 178.259 176.117 -0.136 0.000 1.115 359 I CA 1.195 62.443 61.300 -0.087 0.000 1.392 359 I CB -0.169 37.803 38.000 -0.047 0.000 1.065 359 I HN 0.016 nan 8.210 nan 0.000 0.418 360 K N 0.749 121.031 120.400 -0.197 0.000 1.980 360 K HA -0.092 4.228 4.320 0.000 0.000 0.208 360 K C 1.880 178.402 176.600 -0.131 0.000 1.043 360 K CA 1.442 57.612 56.287 -0.195 0.000 0.938 360 K CB -0.215 32.121 32.500 -0.274 0.000 0.724 360 K HN 0.154 nan 8.250 nan 0.000 0.438 361 N N 0.755 119.388 118.700 -0.112 0.000 2.334 361 N HA -0.152 4.588 4.740 0.000 0.000 0.187 361 N C 1.541 177.018 175.510 -0.055 0.000 1.016 361 N CA 1.659 54.665 53.050 -0.072 0.000 0.879 361 N CB -0.324 38.128 38.487 -0.059 0.000 0.965 361 N HN 0.234 nan 8.380 nan 0.000 0.438 362 S N -0.940 114.723 115.700 -0.061 0.000 2.593 362 S HA 0.163 4.633 4.470 0.000 0.000 0.217 362 S C 1.312 175.889 174.600 -0.039 0.000 0.966 362 S CA 0.022 58.199 58.200 -0.039 0.000 0.914 362 S CB -0.008 63.172 63.200 -0.034 0.000 0.776 362 S HN 0.222 nan 8.310 nan 0.000 0.523 363 L N 0.265 121.445 121.223 -0.070 0.000 2.906 363 L HA 0.328 4.668 4.340 0.000 0.000 0.255 363 L C -0.059 176.785 176.870 -0.043 0.000 1.166 363 L CA -0.427 54.363 54.840 -0.083 0.000 0.977 363 L CB 0.213 42.144 42.059 -0.213 0.000 1.313 363 L HN 0.015 nan 8.230 nan 0.000 0.549 364 K N 0.693 121.074 120.400 -0.032 0.000 2.494 364 K HA 0.029 4.349 4.320 0.000 0.000 0.273 364 K C 1.168 177.776 176.600 0.013 0.000 0.970 364 K CA 0.332 56.611 56.287 -0.013 0.000 0.963 364 K CB 1.155 33.645 32.500 -0.016 0.000 0.913 364 K HN 0.045 nan 8.250 nan 0.000 0.502 365 I N 1.046 121.628 120.570 0.019 0.000 2.333 365 I HA -0.211 3.959 4.170 0.000 0.000 0.246 365 I C 1.456 177.587 176.117 0.024 0.000 1.106 365 I CA 1.005 62.325 61.300 0.033 0.000 1.411 365 I CB -0.170 37.849 38.000 0.032 0.000 1.082 365 I HN 0.594 nan 8.210 nan 0.000 0.420 366 D N 0.010 120.419 120.400 0.014 0.000 2.348 366 D HA -0.132 4.508 4.640 0.000 0.000 0.248 366 D C 0.342 176.649 176.300 0.011 0.000 1.142 366 D CA 0.519 54.526 54.000 0.011 0.000 0.904 366 D CB -0.363 40.441 40.800 0.006 0.000 0.901 366 D HN 0.254 nan 8.370 nan 0.000 0.523 367 N N -0.101 118.608 118.700 0.015 0.000 2.471 367 N HA 0.065 4.805 4.740 0.000 0.000 0.253 367 N C -1.037 174.486 175.510 0.021 0.000 1.451 367 N CA -0.313 52.745 53.050 0.013 0.000 1.068 367 N CB -0.230 38.260 38.487 0.004 0.000 1.396 367 N HN 0.066 nan 8.380 nan 0.000 0.524 368 L N 1.087 122.332 121.223 0.036 0.000 2.617 368 L HA 0.106 4.446 4.340 0.000 0.000 0.282 368 L C 0.025 176.927 176.870 0.054 0.000 1.174 368 L CA 0.296 55.172 54.840 0.060 0.000 1.016 368 L CB 0.042 42.155 42.059 0.091 0.000 1.337 368 L HN 0.158 nan 8.230 nan 0.000 0.460 369 D N 2.706 123.131 120.400 0.041 0.000 2.518 369 D HA 0.089 4.729 4.640 0.000 0.000 0.230 369 D C 1.133 177.461 176.300 0.045 0.000 1.138 369 D CA -0.360 53.661 54.000 0.034 0.000 0.964 369 D CB 1.035 41.845 40.800 0.016 0.000 1.011 369 D HN 0.307 nan 8.370 nan 0.000 0.517 370 V N 1.104 121.059 119.914 0.067 0.000 3.078 370 V HA -0.062 4.058 4.120 0.000 0.000 0.265 370 V C 1.403 177.531 176.094 0.058 0.000 1.122 370 V CA 0.881 63.234 62.300 0.088 0.000 1.141 370 V CB -0.506 31.382 31.823 0.108 0.000 0.735 370 V HN 0.199 nan 8.190 nan 0.000 0.498 371 N N 0.944 119.667 118.700 0.039 0.000 2.402 371 N HA 0.047 4.787 4.740 0.000 0.000 0.174 371 N C 1.885 177.407 175.510 0.021 0.000 1.027 371 N CA 0.952 54.019 53.050 0.028 0.000 0.891 371 N CB -0.336 38.164 38.487 0.021 0.000 1.016 371 N HN 0.530 nan 8.380 nan 0.000 0.439 372 R N -0.251 120.258 120.500 0.016 0.000 2.275 372 R HA 0.101 4.441 4.340 0.000 0.000 0.199 372 R C 1.685 177.988 176.300 0.004 0.000 0.989 372 R CA 0.378 56.483 56.100 0.008 0.000 1.016 372 R CB -0.277 30.024 30.300 0.002 0.000 0.918 372 R HN 0.218 nan 8.270 nan 0.000 0.473 373 C N -0.186 119.120 119.300 0.009 0.000 2.519 373 C HA 0.206 4.666 4.460 0.000 0.000 0.281 373 C C 2.333 177.333 174.990 0.016 0.000 1.331 373 C CA 0.010 59.029 59.018 0.002 0.000 1.725 373 C CB -0.551 27.187 27.740 -0.003 0.000 2.079 373 C HN 0.535 nan 8.230 nan 0.000 0.496 374 I N 1.003 121.590 120.570 0.028 0.000 2.361 374 I HA -0.151 4.019 4.170 0.000 0.000 0.251 374 I C 2.579 178.710 176.117 0.024 0.000 1.133 374 I CA 1.722 63.040 61.300 0.031 0.000 1.413 374 I CB -0.702 37.319 38.000 0.035 0.000 1.073 374 I HN 0.531 nan 8.210 nan 0.000 0.424 375 E N 1.488 121.699 120.200 0.018 0.000 2.347 375 E HA -0.149 4.201 4.350 0.000 0.000 0.196 375 E C 1.983 178.590 176.600 0.013 0.000 1.008 375 E CA 1.013 57.422 56.400 0.014 0.000 0.852 375 E CB 0.177 29.884 29.700 0.010 0.000 0.783 375 E HN 0.504 nan 8.360 nan 0.000 0.505 376 A N 0.169 122.997 122.820 0.013 0.000 2.197 376 A HA 0.195 4.515 4.320 0.000 0.000 0.210 376 A C 1.829 179.428 177.584 0.024 0.000 1.180 376 A CA -0.274 51.771 52.037 0.013 0.000 0.846 376 A CB 0.088 19.090 19.000 0.003 0.000 0.884 376 A HN 0.230 nan 8.150 nan 0.000 0.487 377 L N -0.417 120.823 121.223 0.029 0.000 2.478 377 L HA -0.036 4.304 4.340 0.000 0.000 0.223 377 L C 1.259 178.154 176.870 0.041 0.000 1.140 377 L CA 0.618 55.483 54.840 0.043 0.000 0.842 377 L CB -0.136 41.950 42.059 0.045 0.000 0.953 377 L HN 0.254 nan 8.230 nan 0.000 0.452 378 D N -0.252 120.166 120.400 0.030 0.000 2.201 378 D HA -0.135 4.505 4.640 0.000 0.000 0.209 378 D C 1.661 177.974 176.300 0.022 0.000 0.961 378 D CA 0.677 54.692 54.000 0.024 0.000 0.861 378 D CB 0.145 40.956 40.800 0.019 0.000 0.997 378 D HN 0.179 nan 8.370 nan 0.000 0.486 379 E N 0.055 120.267 120.200 0.021 0.000 2.482 379 E HA -0.010 4.340 4.350 0.000 0.000 0.200 379 E C -0.184 176.432 176.600 0.026 0.000 1.147 379 E CA -0.045 56.366 56.400 0.018 0.000 0.912 379 E CB -0.042 29.666 29.700 0.013 0.000 0.938 379 E HN 0.029 nan 8.360 nan 0.000 0.519 385 V N 2.539 122.469 119.914 0.027 0.000 2.932 385 V HA 0.796 4.916 4.120 0.000 0.000 0.307 385 V C -0.276 175.852 176.094 0.056 0.000 1.147 385 V CA -0.038 62.301 62.300 0.064 0.000 0.951 385 V CB 2.388 34.288 31.823 0.128 0.000 1.031 385 V HN 0.847 nan 8.190 nan 0.000 0.426 386 T N 0.686 115.287 114.554 0.079 0.000 2.949 386 T HA 0.530 4.880 4.350 0.000 0.000 0.287 386 T C 0.782 175.553 174.700 0.118 0.000 1.034 386 T CA -0.755 61.383 62.100 0.063 0.000 1.018 386 T CB 1.506 70.398 68.868 0.040 0.000 1.135 386 T HN 0.463 nan 8.240 nan 0.000 0.532 387 M N 0.641 120.295 119.600 0.090 0.000 2.686 387 M HA -0.031 4.449 4.480 0.000 0.000 0.246 387 M C 2.218 178.560 176.300 0.070 0.000 1.096 387 M CA 0.548 55.917 55.300 0.116 0.000 1.076 387 M CB -0.207 32.437 32.600 0.074 0.000 1.504 387 M HN 0.706 nan 8.290 nan 0.000 0.524 388 Q N 0.737 120.570 119.800 0.054 0.000 2.107 388 Q HA -0.105 4.235 4.340 0.000 0.000 0.195 388 Q C 1.408 177.423 176.000 0.025 0.000 0.964 388 Q CA 1.400 57.220 55.803 0.029 0.000 0.833 388 Q CB 0.039 28.790 28.738 0.021 0.000 0.910 388 Q HN 0.545 nan 8.270 nan 0.000 0.465 389 Q N -0.322 119.509 119.800 0.051 0.000 2.488 389 Q HA 0.078 4.418 4.340 0.000 0.000 0.211 389 Q C 1.421 177.469 176.000 0.080 0.000 0.967 389 Q CA 0.721 56.561 55.803 0.062 0.000 0.926 389 Q CB 0.091 28.894 28.738 0.107 0.000 0.992 389 Q HN 0.301 nan 8.270 nan 0.000 0.506 390 A N 0.383 123.250 122.820 0.079 0.000 2.238 390 A HA -0.084 4.236 4.320 0.000 0.000 0.208 390 A C 1.760 179.302 177.584 -0.070 0.000 1.177 390 A CA 0.411 52.468 52.037 0.032 0.000 0.804 390 A CB 0.057 19.163 19.000 0.177 0.000 0.823 390 A HN 0.297 nan 8.150 nan 0.000 0.482 391 Q N -0.816 118.947 119.800 -0.062 0.000 2.396 391 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 391 Q C 1.534 177.449 176.000 -0.142 0.000 0.906 391 Q CA 0.240 55.989 55.803 -0.090 0.000 0.927 391 Q CB 0.153 28.856 28.738 -0.059 0.000 1.069 391 Q HN 0.325 nan 8.270 nan 0.000 0.523 392 K N -0.099 120.174 120.400 -0.213 0.000 2.155 392 K HA -0.032 4.288 4.320 0.000 0.000 0.203 392 K C 0.223 176.526 176.600 -0.496 0.000 1.052 392 K CA 0.838 56.901 56.287 -0.374 0.000 0.948 392 K CB 0.256 32.448 32.500 -0.514 0.000 0.728 392 K HN 0.311 nan 8.250 nan 0.000 0.448 393 H N 0.824 119.815 119.070 -0.131 0.000 2.452 393 H HA 0.135 4.691 4.556 -0.000 0.000 0.240 393 H C 0.935 176.109 175.328 -0.257 0.000 1.498 393 H CA 0.078 56.012 56.048 -0.190 0.000 1.142 393 H CB 0.074 29.722 29.762 -0.189 0.000 1.599 393 H HN 0.140 nan 8.280 nan 0.000 0.527 394 T N -2.270 112.195 114.554 -0.147 0.000 3.014 394 T HA -0.079 4.271 4.350 0.000 0.000 0.263 394 T C 1.558 176.166 174.700 -0.153 0.000 1.078 394 T CA 0.457 62.463 62.100 -0.157 0.000 1.135 394 T CB 0.321 69.121 68.868 -0.113 0.000 0.895 394 T HN 0.201 nan 8.240 nan 0.000 0.480 395 E N 1.445 121.549 120.200 -0.161 0.000 2.153 395 E HA -0.005 4.345 4.350 0.000 0.000 0.194 395 E C 2.006 178.418 176.600 -0.313 0.000 0.988 395 E CA 0.908 57.211 56.400 -0.162 0.000 0.811 395 E CB -0.484 29.147 29.700 -0.115 0.000 0.746 395 E HN 0.522 nan 8.360 nan 0.000 0.466 396 M N 0.183 119.449 119.600 -0.557 0.000 2.296 396 M HA -0.085 4.395 4.480 0.000 0.000 0.265 396 M C 1.420 177.600 176.300 -0.200 0.000 1.064 396 M CA 1.399 56.320 55.300 -0.632 0.000 1.109 396 M CB 0.126 32.417 32.600 -0.515 0.000 1.396 396 M HN 0.108 nan 8.290 nan 0.000 0.430 397 I N -1.371 119.087 120.570 -0.186 0.000 2.852 397 I HA -0.129 4.041 4.170 0.000 0.000 0.264 397 I C 1.959 178.117 176.117 0.069 0.000 1.179 397 I CA 0.698 61.953 61.300 -0.074 0.000 1.480 397 I CB -0.863 37.025 38.000 -0.186 0.000 1.111 397 I HN 0.204 nan 8.210 nan 0.000 0.441 398 T N 0.846 115.412 114.554 0.020 0.000 2.684 398 T HA -0.168 4.182 4.350 0.000 0.000 0.267 398 T C 1.961 176.696 174.700 0.058 0.000 1.036 398 T CA 2.263 64.391 62.100 0.047 0.000 1.148 398 T CB -0.306 68.577 68.868 0.025 0.000 0.863 398 T HN 0.343 nan 8.240 nan 0.000 0.436 399 T N 1.988 116.592 114.554 0.083 0.000 2.821 399 T HA 0.105 4.455 4.350 0.000 0.000 0.267 399 T C 1.942 176.677 174.700 0.059 0.000 1.046 399 T CA 0.692 62.848 62.100 0.094 0.000 1.139 399 T CB -0.326 68.680 68.868 0.230 0.000 0.871 399 T HN 0.226 nan 8.240 nan 0.000 0.454 400 L N 0.388 121.667 121.223 0.093 0.000 2.201 400 L HA -0.000 4.340 4.340 0.000 0.000 0.212 400 L C 2.590 179.504 176.870 0.072 0.000 1.105 400 L CA 1.114 56.025 54.840 0.118 0.000 0.775 400 L CB -0.246 41.931 42.059 0.196 0.000 0.913 400 L HN 0.180 nan 8.230 nan 0.000 0.440 401 K N 0.479 120.896 120.400 0.029 0.000 2.044 401 K HA -0.176 4.144 4.320 0.000 0.000 0.204 401 K C 2.204 178.739 176.600 -0.109 0.000 1.045 401 K CA 0.852 57.028 56.287 -0.186 0.000 0.951 401 K CB 0.021 32.407 32.500 -0.191 0.000 0.738 401 K HN -0.016 nan 8.250 nan 0.000 0.443 402 K N 1.579 121.951 120.400 -0.046 0.000 2.228 402 K HA -0.161 4.159 4.320 0.000 0.000 0.205 402 K C 1.639 178.215 176.600 -0.039 0.000 1.045 402 K CA 1.722 57.988 56.287 -0.035 0.000 0.931 402 K CB -0.242 32.246 32.500 -0.021 0.000 0.727 402 K HN 0.487 nan 8.250 nan 0.000 0.458 403 I N -2.949 117.588 120.570 -0.055 0.000 3.904 403 I HA 0.103 4.273 4.170 0.000 0.000 0.333 403 I C 1.032 177.162 176.117 0.022 0.000 1.361 403 I CA -0.378 60.880 61.300 -0.069 0.000 1.116 403 I CB 0.199 38.088 38.000 -0.185 0.000 1.028 403 I HN -0.083 nan 8.210 nan 0.000 0.398 404 R N 1.412 121.912 120.500 -0.000 0.000 2.119 404 R HA 0.151 4.491 4.340 0.000 0.000 0.222 404 R C 1.259 177.592 176.300 0.055 0.000 1.088 404 R CA 0.704 56.812 56.100 0.012 0.000 0.984 404 R CB -0.154 30.105 30.300 -0.068 0.000 0.884 404 R HN 0.330 nan 8.270 nan 0.000 0.447 405 R N 0.595 121.128 120.500 0.056 0.000 3.192 405 R HA 0.075 4.415 4.340 0.000 0.000 0.264 405 R C -0.757 175.635 176.300 0.153 0.000 1.464 405 R CA -0.201 55.941 56.100 0.069 0.000 1.309 405 R CB -0.036 30.285 30.300 0.035 0.000 1.283 405 R HN -0.008 nan 8.270 nan 0.000 0.584 406 F N 1.890 121.830 119.950 -0.016 0.000 2.384 406 F HA 0.211 4.738 4.527 -0.000 0.000 0.359 406 F C 0.889 176.685 175.800 -0.007 0.000 1.143 406 F CA -1.212 56.782 58.000 -0.010 0.000 1.216 406 F CB 0.574 39.570 39.000 -0.006 0.000 1.512 406 F HN -0.186 nan 8.300 nan 0.000 0.573 407 K N 2.622 122.905 120.400 -0.194 0.000 2.281 407 K HA -0.083 4.237 4.320 0.000 0.000 0.203 407 K C 2.089 178.494 176.600 -0.325 0.000 1.046 407 K CA 0.832 56.999 56.287 -0.199 0.000 0.938 407 K CB -0.403 32.017 32.500 -0.133 0.000 0.737 407 K HN 0.473 nan 8.250 nan 0.000 0.458 408 V N 0.824 120.335 119.914 -0.672 0.000 2.233 408 V HA -0.155 3.965 4.120 0.000 0.000 0.247 408 V C 1.346 177.234 176.094 -0.344 0.000 1.050 408 V CA 1.390 63.328 62.300 -0.602 0.000 1.010 408 V CB -0.200 31.059 31.823 -0.940 0.000 0.637 408 V HN 0.229 nan 8.190 nan 0.000 0.444 409 S N -1.004 114.518 115.700 -0.298 0.000 2.437 409 S HA 0.259 4.729 4.470 0.000 0.000 0.305 409 S C 0.668 175.274 174.600 0.010 0.000 1.109 409 S CA -0.745 57.434 58.200 -0.035 0.000 1.099 409 S CB 1.507 64.781 63.200 0.123 0.000 1.004 409 S HN 0.346 nan 8.310 nan 0.000 0.475 410 Q N 3.305 123.106 119.800 0.002 0.000 2.212 410 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 410 Q C 1.960 177.982 176.000 0.037 0.000 0.950 410 Q CA 0.891 56.702 55.803 0.013 0.000 0.863 410 Q CB -0.309 28.429 28.738 -0.001 0.000 0.944 410 Q HN 0.651 nan 8.270 nan 0.000 0.465 411 V N 1.024 120.963 119.914 0.042 0.000 2.871 411 V HA -0.120 4.000 4.120 0.000 0.000 0.256 411 V C 2.129 178.263 176.094 0.066 0.000 1.082 411 V CA 0.966 63.294 62.300 0.047 0.000 1.105 411 V CB -0.348 31.498 31.823 0.038 0.000 0.713 411 V HN 0.238 nan 8.190 nan 0.000 0.473 412 I N -0.833 119.797 120.570 0.099 0.000 2.500 412 I HA -0.165 4.005 4.170 0.000 0.000 0.252 412 I C 2.356 178.545 176.117 0.119 0.000 1.142 412 I CA 1.270 62.644 61.300 0.123 0.000 1.451 412 I CB -0.128 37.993 38.000 0.202 0.000 1.093 412 I HN 0.273 nan 8.210 nan 0.000 0.430 413 M N 0.090 119.763 119.600 0.122 0.000 2.175 413 M HA -0.215 4.265 4.480 0.000 0.000 0.264 413 M C 2.181 178.521 176.300 0.066 0.000 1.063 413 M CA 1.714 57.072 55.300 0.096 0.000 1.119 413 M CB -0.266 32.379 32.600 0.075 0.000 1.377 413 M HN 0.189 nan 8.290 nan 0.000 0.415 414 E N 0.766 121.000 120.200 0.058 0.000 2.016 414 E HA -0.163 4.187 4.350 0.000 0.000 0.190 414 E C 1.707 178.340 176.600 0.054 0.000 0.985 414 E CA 1.121 57.549 56.400 0.048 0.000 0.802 414 E CB 0.172 29.895 29.700 0.038 0.000 0.762 414 E HN 0.372 nan 8.360 nan 0.000 0.448 415 K N 0.338 120.772 120.400 0.056 0.000 2.362 415 K HA -0.069 4.251 4.320 0.000 0.000 0.200 415 K C 2.269 178.915 176.600 0.078 0.000 1.046 415 K CA 1.076 57.398 56.287 0.059 0.000 0.952 415 K CB 0.036 32.566 32.500 0.051 0.000 0.753 415 K HN 0.129 nan 8.250 nan 0.000 0.466 416 S N 0.061 115.809 115.700 0.081 0.000 2.406 416 S HA -0.062 4.408 4.470 0.000 0.000 0.224 416 S C 1.993 176.668 174.600 0.124 0.000 1.030 416 S CA 1.051 59.309 58.200 0.095 0.000 0.958 416 S CB -0.217 63.022 63.200 0.066 0.000 0.811 416 S HN 0.078 nan 8.310 nan 0.000 0.489 417 T N 2.268 116.879 114.554 0.096 0.000 2.942 417 T HA 0.139 4.489 4.350 0.000 0.000 0.265 417 T C 1.718 176.511 174.700 0.155 0.000 1.062 417 T CA 1.193 63.359 62.100 0.111 0.000 1.139 417 T CB -0.347 68.555 68.868 0.057 0.000 0.883 417 T HN 0.398 nan 8.240 nan 0.000 0.468 418 M N 0.754 120.418 119.600 0.107 0.000 2.067 418 M HA -0.090 4.390 4.480 0.000 0.000 0.260 418 M C 1.751 178.100 176.300 0.081 0.000 1.069 418 M CA 1.664 57.011 55.300 0.078 0.000 1.117 418 M CB -0.269 32.359 32.600 0.047 0.000 1.334 418 M HN 0.152 nan 8.290 nan 0.000 0.407 419 L N -0.371 120.919 121.223 0.112 0.000 2.191 419 L HA -0.201 4.139 4.340 0.000 0.000 0.212 419 L C 2.199 179.216 176.870 0.246 0.000 1.103 419 L CA 1.672 56.589 54.840 0.128 0.000 0.769 419 L CB -1.378 40.804 42.059 0.205 0.000 0.908 419 L HN 0.406 nan 8.230 nan 0.000 0.438 420 Y N 0.204 120.597 120.300 0.156 0.000 2.263 420 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 420 Y C 2.288 178.266 175.900 0.129 0.000 1.130 420 Y CA 1.306 59.518 58.100 0.187 0.000 1.179 420 Y CB 0.072 38.600 38.460 0.115 0.000 0.998 420 Y HN 0.267 nan 8.280 nan 0.000 0.532 421 N N 0.419 119.217 118.700 0.164 0.000 2.381 421 N HA -0.150 4.590 4.740 0.000 0.000 0.182 421 N C 1.662 177.134 175.510 -0.063 0.000 1.025 421 N CA 0.939 54.022 53.050 0.055 0.000 0.888 421 N CB -0.290 38.239 38.487 0.070 0.000 0.965 421 N HN 0.383 nan 8.380 nan 0.000 0.438 422 K N -0.394 119.917 120.400 -0.150 0.000 2.148 422 K HA -0.026 4.294 4.320 0.000 0.000 0.204 422 K C -0.040 176.297 176.600 -0.437 0.000 1.050 422 K CA 0.652 56.734 56.287 -0.342 0.000 0.942 422 K CB 0.122 32.307 32.500 -0.525 0.000 0.724 422 K HN -0.050 nan 8.250 nan 0.000 0.446 423 F N 0.000 119.867 119.950 -0.139 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.891 58.000 -0.182 0.000 1.383 423 F CB 0.000 38.867 39.000 -0.221 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574