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 1mdm_1_B DATA FIRST_RESID 309 DATA SEQUENCE RDRADLNKDK PVIPAAALAG YTGSGPIQLW QFLLELLTDK SCQSFISWTG DATA SEQUENCE DGWEFKLSDP DEVARRWGKR KNKPKMNYEK LSRGLRYYYD KNIIHKTAGK DATA SEQUENCE RYVYRFVCDL QSLLGYTPEE LHAMLDVKP 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 309 R HA 0.000 nan 4.340 nan 0.000 0.208 309 R C 0.000 176.178 176.300 -0.204 0.000 0.893 309 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 309 R CB 0.000 30.179 30.300 -0.202 0.000 0.687 310 D N -1.527 118.800 120.400 -0.121 0.000 2.837 310 D HA 0.258 4.898 4.640 -0.001 0.000 0.220 310 D C 0.274 176.541 176.300 -0.055 0.000 1.236 310 D CA -0.220 53.723 54.000 -0.095 0.000 0.838 310 D CB 1.619 42.366 40.800 -0.088 0.000 1.647 310 D HN 0.023 nan 8.370 nan 0.000 0.486 311 R N 1.848 122.324 120.500 -0.040 0.000 2.054 311 R HA 0.481 4.820 4.340 -0.001 0.000 0.223 311 R C 1.577 177.866 176.300 -0.018 0.000 1.176 311 R CA 1.592 57.676 56.100 -0.026 0.000 0.934 311 R CB -1.438 28.851 30.300 -0.019 0.000 0.828 311 R HN 0.812 nan 8.270 nan 0.000 0.441 312 A N 0.256 123.068 122.820 -0.012 0.000 2.504 312 A HA 0.366 4.685 4.320 -0.001 0.000 0.242 312 A C 1.006 178.585 177.584 -0.008 0.000 1.100 312 A CA 0.587 52.620 52.037 -0.007 0.000 0.786 312 A CB -0.812 18.186 19.000 -0.002 0.000 1.050 312 A HN 1.023 nan 8.150 nan 0.000 0.512 313 D N 0.878 121.276 120.400 -0.004 0.000 3.008 313 D HA 0.420 5.060 4.640 -0.001 0.000 0.242 313 D C 0.326 176.626 176.300 -0.001 0.000 1.222 313 D CA -0.343 53.655 54.000 -0.002 0.000 0.883 313 D CB -0.727 40.073 40.800 -0.000 0.000 1.110 313 D HN 0.517 nan 8.370 nan 0.000 0.455 314 L N 1.024 122.246 121.223 -0.003 0.000 2.891 314 L HA 0.103 4.443 4.340 -0.001 0.000 0.290 314 L C 1.383 178.254 176.870 0.002 0.000 1.093 314 L CA 0.676 55.516 54.840 0.001 0.000 1.108 314 L CB -2.107 39.951 42.059 -0.001 0.000 1.488 314 L HN 0.720 nan 8.230 nan 0.000 0.447 315 N N 1.901 120.603 118.700 0.004 0.000 2.648 315 N HA -0.197 4.542 4.740 -0.001 0.000 0.296 315 N C 0.776 176.289 175.510 0.004 0.000 1.414 315 N CA 1.066 54.119 53.050 0.005 0.000 0.968 315 N CB -0.609 37.883 38.487 0.008 0.000 1.025 315 N HN 0.702 nan 8.380 nan 0.000 0.504 316 K N 0.672 121.075 120.400 0.005 0.000 2.170 316 K HA 0.371 4.690 4.320 -0.001 0.000 0.250 316 K C 2.302 178.905 176.600 0.005 0.000 1.055 316 K CA 2.285 58.575 56.287 0.005 0.000 0.774 316 K CB -1.530 30.973 32.500 0.005 0.000 1.051 316 K HN 2.497 nan 8.250 nan 0.000 0.539 317 D N -1.428 118.975 120.400 0.005 0.000 5.760 317 D HA -0.381 4.258 4.640 -0.001 0.000 0.342 317 D C 2.073 178.375 176.300 0.003 0.000 1.860 317 D CA 5.248 59.251 54.000 0.005 0.000 0.907 317 D CB -1.758 39.046 40.800 0.006 0.000 0.334 317 D HN 1.345 nan 8.370 nan 0.000 1.099 318 K N 1.030 121.431 120.400 0.003 0.000 2.051 318 K HA 0.391 4.711 4.320 -0.001 0.000 0.212 318 K C -0.970 175.626 176.600 -0.007 0.000 1.032 318 K CA 0.961 57.248 56.287 0.000 0.000 0.982 318 K CB -1.709 30.794 32.500 0.005 0.000 1.002 318 K HN 0.773 nan 8.250 nan 0.000 0.452 319 P HA 0.226 nan 4.420 nan 0.000 0.280 319 P C 0.749 178.030 177.300 -0.032 0.000 1.244 319 P CA -0.183 62.903 63.100 -0.023 0.000 0.784 319 P CB 1.511 33.193 31.700 -0.030 0.000 0.913 320 V N 3.484 123.371 119.914 -0.045 0.000 2.332 320 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 320 V C 1.535 177.580 176.094 -0.081 0.000 1.055 320 V CA 1.577 63.832 62.300 -0.076 0.000 1.038 320 V CB -0.674 31.064 31.823 -0.141 0.000 0.651 320 V HN 0.511 nan 8.190 nan 0.000 0.450 321 I N 0.397 120.920 120.570 -0.078 0.000 2.976 321 I HA 0.343 4.513 4.170 -0.001 0.000 0.328 321 I C -2.691 173.384 176.117 -0.070 0.000 1.396 321 I CA -2.676 58.579 61.300 -0.075 0.000 0.869 321 I CB -0.171 37.772 38.000 -0.095 0.000 2.156 321 I HN 0.201 nan 8.210 nan 0.000 0.595 322 P HA -0.040 nan 4.420 nan 0.000 0.257 322 P C 1.171 178.447 177.300 -0.039 0.000 1.162 322 P CA 0.482 63.561 63.100 -0.036 0.000 0.762 322 P CB 0.880 32.572 31.700 -0.013 0.000 0.753 323 A N 5.409 128.197 122.820 -0.053 0.000 1.917 323 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 323 A C 2.167 179.741 177.584 -0.016 0.000 1.182 323 A CA 2.176 54.173 52.037 -0.066 0.000 0.633 323 A CB -1.430 17.548 19.000 -0.037 0.000 0.819 323 A HN 0.528 nan 8.150 nan 0.000 0.448 324 A N -0.481 122.348 122.820 0.016 0.000 1.978 324 A HA 0.144 4.463 4.320 -0.001 0.000 0.220 324 A C 2.436 180.038 177.584 0.029 0.000 1.170 324 A CA 2.163 54.218 52.037 0.030 0.000 0.636 324 A CB -0.803 18.218 19.000 0.036 0.000 0.810 324 A HN 1.049 nan 8.150 nan 0.000 0.448 325 A N -0.798 122.035 122.820 0.022 0.000 1.898 325 A HA 0.146 4.466 4.320 -0.001 0.000 0.214 325 A C 2.036 179.657 177.584 0.062 0.000 1.183 325 A CA 1.389 53.445 52.037 0.032 0.000 0.622 325 A CB -0.533 18.475 19.000 0.013 0.000 0.824 325 A HN 0.675 nan 8.150 nan 0.000 0.444 326 L N -0.054 121.197 121.223 0.047 0.000 2.201 326 L HA 0.004 4.344 4.340 -0.001 0.000 0.212 326 L C 2.499 179.434 176.870 0.109 0.000 1.105 326 L CA 1.818 56.719 54.840 0.103 0.000 0.775 326 L CB -0.792 41.276 42.059 0.016 0.000 0.913 326 L HN 0.345 nan 8.230 nan 0.000 0.440 327 A N -0.235 122.616 122.820 0.051 0.000 1.851 327 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 327 A C 2.392 180.022 177.584 0.075 0.000 1.195 327 A CA 1.643 53.712 52.037 0.052 0.000 0.622 327 A CB -1.676 17.348 19.000 0.040 0.000 0.831 327 A HN 0.492 nan 8.150 nan 0.000 0.444 328 G N -1.808 107.043 108.800 0.084 0.000 2.475 328 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 328 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 328 G C 1.411 176.393 174.900 0.137 0.000 1.125 328 G CA 1.530 46.685 45.100 0.092 0.000 0.755 328 G HN 0.607 nan 8.290 nan 0.000 0.565 329 Y N 2.354 122.670 120.300 0.026 0.000 2.460 329 Y HA 0.113 4.663 4.550 -0.001 0.000 0.249 329 Y C 1.903 177.829 175.900 0.044 0.000 1.024 329 Y CA 1.086 59.205 58.100 0.031 0.000 1.044 329 Y CB -0.850 37.627 38.460 0.028 0.000 1.034 329 Y HN 0.104 nan 8.280 nan 0.000 0.470 330 T N 1.293 115.656 114.554 -0.318 0.000 2.642 330 T HA 0.302 4.651 4.350 -0.001 0.000 0.258 330 T C 0.996 175.633 174.700 -0.105 0.000 1.022 330 T CA 0.420 62.322 62.100 -0.330 0.000 1.266 330 T CB -1.120 67.743 68.868 -0.008 0.000 0.987 330 T HN 1.096 nan 8.240 nan 0.000 0.518 331 G N 4.315 113.031 108.800 -0.140 0.000 2.690 331 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.334 331 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.334 331 G C 0.194 175.095 174.900 0.002 0.000 1.250 331 G CA 0.414 45.489 45.100 -0.041 0.000 0.994 331 G HN 1.643 nan 8.290 nan 0.000 0.549 332 S N -1.967 113.758 115.700 0.042 0.000 2.643 332 S HA 0.750 5.220 4.470 -0.001 0.000 0.266 332 S C -0.034 174.611 174.600 0.075 0.000 1.130 332 S CA 0.518 58.749 58.200 0.052 0.000 0.817 332 S CB 1.260 64.484 63.200 0.040 0.000 1.107 332 S HN 2.750 nan 8.310 nan 0.000 0.471 333 G N 0.802 109.643 108.800 0.068 0.000 2.345 333 G HA2 0.397 4.357 3.960 -0.001 0.000 0.310 333 G HA3 0.397 4.357 3.960 -0.001 0.000 0.310 333 G C -3.410 171.533 174.900 0.070 0.000 1.476 333 G CA -0.765 44.383 45.100 0.080 0.000 0.978 333 G HN 0.509 nan 8.290 nan 0.000 0.656 334 P HA 0.402 nan 4.420 nan 0.000 0.220 334 P C 0.407 177.761 177.300 0.089 0.000 1.793 334 P CA -0.433 62.704 63.100 0.061 0.000 0.917 334 P CB -0.169 31.556 31.700 0.040 0.000 1.755 335 I N -0.008 120.620 120.570 0.097 0.000 8.455 335 I HA -0.221 3.948 4.170 -0.001 0.000 0.126 335 I C -0.840 175.395 176.117 0.197 0.000 1.855 335 I CA 0.738 62.110 61.300 0.120 0.000 2.041 335 I CB -0.129 37.974 38.000 0.170 0.000 3.831 335 I HN 0.322 nan 8.210 nan 0.000 0.170 336 Q N 6.933 126.789 119.800 0.094 0.000 2.312 336 Q HA 0.387 4.726 4.340 -0.001 0.000 0.263 336 Q C 1.174 177.188 176.000 0.024 0.000 0.995 336 Q CA -0.855 55.066 55.803 0.197 0.000 0.853 336 Q CB 2.519 31.465 28.738 0.347 0.000 1.300 336 Q HN 0.692 nan 8.270 nan 0.000 0.448 337 L N 3.346 124.627 121.223 0.096 0.000 2.058 337 L HA -0.271 4.068 4.340 -0.001 0.000 0.226 337 L C 2.061 178.868 176.870 -0.105 0.000 1.089 337 L CA 2.513 57.140 54.840 -0.355 0.000 0.799 337 L CB -0.409 41.636 42.059 -0.023 0.000 0.900 337 L HN 0.960 nan 8.230 nan 0.000 0.442 338 W N 0.428 121.760 121.300 0.053 0.000 2.358 338 W HA -0.227 4.433 4.660 -0.000 0.000 0.303 338 W C 1.994 178.553 176.519 0.066 0.000 1.208 338 W CA 1.056 58.362 57.345 -0.065 0.000 1.274 338 W CB -1.402 27.862 29.460 -0.326 0.000 1.138 338 W HN 0.353 nan 8.180 nan 0.000 0.515 339 Q N 0.045 119.075 119.800 -1.283 0.000 2.124 339 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 339 Q C 2.224 177.970 176.000 -0.425 0.000 0.977 339 Q CA 2.032 57.164 55.803 -1.118 0.000 0.850 339 Q CB -0.726 27.414 28.738 -0.997 0.000 0.901 339 Q HN 0.275 nan 8.270 nan 0.000 0.429 340 F N 1.495 121.186 119.950 -0.431 0.000 2.075 340 F HA -0.200 4.326 4.527 -0.001 0.000 0.297 340 F C 1.809 177.461 175.800 -0.246 0.000 1.113 340 F CA 1.310 59.135 58.000 -0.292 0.000 1.218 340 F CB -0.248 38.480 39.000 -0.453 0.000 0.984 340 F HN -0.044 nan 8.300 nan 0.000 0.472 341 L N -0.309 120.775 121.223 -0.232 0.000 2.079 341 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 341 L C 2.572 179.258 176.870 -0.308 0.000 1.081 341 L CA 0.725 55.371 54.840 -0.322 0.000 0.752 341 L CB -0.884 40.992 42.059 -0.305 0.000 0.896 341 L HN 0.285 nan 8.230 nan 0.000 0.433 342 L N 0.501 121.628 121.223 -0.161 0.000 1.994 342 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 342 L C 2.486 179.229 176.870 -0.212 0.000 1.071 342 L CA 2.013 56.733 54.840 -0.200 0.000 0.745 342 L CB -0.738 41.143 42.059 -0.296 0.000 0.892 342 L HN 0.419 nan 8.230 nan 0.000 0.431 343 E N -0.040 120.004 120.200 -0.260 0.000 2.021 343 E HA -0.278 4.071 4.350 -0.001 0.000 0.200 343 E C 2.381 178.833 176.600 -0.246 0.000 1.015 343 E CA 1.981 58.246 56.400 -0.226 0.000 0.824 343 E CB -0.304 29.260 29.700 -0.226 0.000 0.762 343 E HN 0.524 nan 8.360 nan 0.000 0.454 344 L N 0.506 121.491 121.223 -0.397 0.000 2.089 344 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 344 L C 2.697 179.417 176.870 -0.250 0.000 1.079 344 L CA 1.029 55.673 54.840 -0.325 0.000 0.758 344 L CB -0.446 41.376 42.059 -0.395 0.000 0.891 344 L HN 0.335 nan 8.230 nan 0.000 0.433 345 L N -0.590 120.464 121.223 -0.283 0.000 2.291 345 L HA -0.100 4.240 4.340 -0.001 0.000 0.214 345 L C 1.702 178.627 176.870 0.092 0.000 1.120 345 L CA 1.252 55.930 54.840 -0.269 0.000 0.799 345 L CB -0.472 41.230 42.059 -0.594 0.000 0.925 345 L HN 0.392 nan 8.230 nan 0.000 0.446 346 T N -4.291 110.295 114.554 0.053 0.000 3.221 346 T HA 0.203 4.552 4.350 -0.001 0.000 0.246 346 T C -0.323 174.379 174.700 0.003 0.000 0.952 346 T CA -0.528 61.623 62.100 0.084 0.000 0.994 346 T CB -0.110 68.777 68.868 0.032 0.000 1.127 346 T HN -0.019 nan 8.240 nan 0.000 0.549 347 D N 0.462 120.852 120.400 -0.017 0.000 2.330 347 D HA 0.290 4.930 4.640 -0.001 0.000 0.249 347 D C 1.032 177.303 176.300 -0.049 0.000 1.306 347 D CA -0.655 53.323 54.000 -0.037 0.000 0.956 347 D CB 1.169 41.938 40.800 -0.053 0.000 1.261 347 D HN 0.019 nan 8.370 nan 0.000 0.544 348 K N 0.397 120.783 120.400 -0.022 0.000 2.163 348 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 348 K C 1.682 178.248 176.600 -0.057 0.000 1.048 348 K CA 1.825 58.095 56.287 -0.028 0.000 0.928 348 K CB -0.122 32.373 32.500 -0.009 0.000 0.716 348 K HN 0.479 nan 8.250 nan 0.000 0.459 349 S N -0.128 115.547 115.700 -0.042 0.000 2.507 349 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 349 S C 1.833 176.388 174.600 -0.076 0.000 0.988 349 S CA 0.931 59.115 58.200 -0.027 0.000 0.944 349 S CB -0.326 62.884 63.200 0.017 0.000 0.762 349 S HN 0.312 nan 8.310 nan 0.000 0.526 350 C N 1.022 120.198 119.300 -0.207 0.000 2.926 350 C HA 0.317 4.777 4.460 -0.001 0.000 0.272 350 C C 2.030 176.479 174.990 -0.903 0.000 1.249 350 C CA -0.590 58.054 59.018 -0.623 0.000 1.691 350 C CB -1.173 26.285 27.740 -0.471 0.000 1.983 350 C HN 0.596 nan 8.230 nan 0.000 0.615 351 Q N 1.767 121.312 119.800 -0.425 0.000 2.631 351 Q HA -0.111 4.229 4.340 -0.001 0.000 0.220 351 Q C 1.739 177.576 176.000 -0.272 0.000 0.978 351 Q CA 1.251 56.871 55.803 -0.306 0.000 0.961 351 Q CB -0.080 28.581 28.738 -0.128 0.000 0.988 351 Q HN 0.864 nan 8.270 nan 0.000 0.567 352 S N -1.196 114.286 115.700 -0.363 0.000 2.505 352 S HA 0.031 4.500 4.470 -0.001 0.000 0.216 352 S C 1.184 175.765 174.600 -0.031 0.000 1.018 352 S CA -0.356 57.766 58.200 -0.129 0.000 0.911 352 S CB -0.016 63.183 63.200 -0.002 0.000 0.818 352 S HN 0.521 nan 8.310 nan 0.000 0.497 353 F N 0.486 120.426 119.950 -0.017 0.000 2.712 353 F HA 0.630 5.156 4.527 -0.001 0.000 0.297 353 F C 0.234 176.021 175.800 -0.022 0.000 1.114 353 F CA -1.038 56.945 58.000 -0.027 0.000 1.305 353 F CB 0.441 39.429 39.000 -0.019 0.000 1.086 353 F HN 0.133 nan 8.300 nan 0.000 0.599 354 I N 1.263 121.734 120.570 -0.165 0.000 2.752 354 I HA 0.619 4.789 4.170 -0.001 0.000 0.295 354 I C -1.373 174.633 176.117 -0.185 0.000 1.219 354 I CA -0.517 60.746 61.300 -0.062 0.000 1.030 354 I CB 2.146 40.162 38.000 0.026 0.000 1.259 354 I HN 0.225 nan 8.210 nan 0.000 0.423 355 S N 3.484 119.125 115.700 -0.099 0.000 2.627 355 S HA 0.454 4.924 4.470 -0.001 0.000 0.268 355 S C -1.891 172.686 174.600 -0.038 0.000 1.130 355 S CA -0.947 57.175 58.200 -0.129 0.000 0.819 355 S CB 0.453 63.635 63.200 -0.029 0.000 1.100 355 S HN 0.631 nan 8.310 nan 0.000 0.465 356 W N 1.679 123.074 121.300 0.159 0.000 2.266 356 W HA 0.396 5.056 4.660 -0.001 0.000 0.317 356 W C 2.000 178.557 176.519 0.063 0.000 1.310 356 W CA 0.336 57.796 57.345 0.192 0.000 1.207 356 W CB 0.757 30.323 29.460 0.177 0.000 1.199 356 W HN 0.978 nan 8.180 nan 0.000 0.544 357 T N -0.897 113.847 114.554 0.316 0.000 2.995 357 T HA 0.151 4.500 4.350 -0.001 0.000 0.269 357 T C 1.629 176.354 174.700 0.042 0.000 1.091 357 T CA 1.019 63.204 62.100 0.142 0.000 1.128 357 T CB -0.214 68.726 68.868 0.120 0.000 0.891 357 T HN 1.049 nan 8.240 nan 0.000 0.492 358 G N 1.104 109.886 108.800 -0.031 0.000 2.259 358 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 358 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 358 G C -0.143 174.662 174.900 -0.159 0.000 1.001 358 G CA 0.009 44.921 45.100 -0.313 0.000 0.627 358 G HN 0.709 nan 8.290 nan 0.000 0.501 359 D N 1.780 122.188 120.400 0.014 0.000 2.393 359 D HA 0.530 5.170 4.640 -0.001 0.000 0.232 359 D C 1.435 177.808 176.300 0.122 0.000 1.192 359 D CA 1.575 55.607 54.000 0.053 0.000 0.882 359 D CB 0.016 40.851 40.800 0.058 0.000 1.038 359 D HN 1.343 nan 8.370 nan 0.000 0.499 360 G N 3.746 112.575 108.800 0.049 0.000 2.582 360 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.300 360 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.300 360 G C 0.709 175.624 174.900 0.025 0.000 1.300 360 G CA 0.430 45.479 45.100 -0.084 0.000 0.959 360 G HN 0.659 nan 8.290 nan 0.000 0.548 361 W N 1.617 123.132 121.300 0.357 0.000 3.310 361 W HA 0.395 5.054 4.660 -0.001 0.000 0.259 361 W C 1.373 178.417 176.519 0.874 0.000 1.324 361 W CA 0.180 57.899 57.345 0.622 0.000 1.636 361 W CB 0.192 29.959 29.460 0.512 0.000 1.104 361 W HN 0.562 nan 8.180 nan 0.000 0.722 362 E N 1.565 122.220 120.200 0.758 0.000 2.354 362 E HA 0.243 4.593 4.350 -0.001 0.000 0.269 362 E C -0.541 176.409 176.600 0.584 0.000 1.036 362 E CA -0.394 56.315 56.400 0.515 0.000 0.876 362 E CB 0.628 30.477 29.700 0.248 0.000 1.009 362 E HN 0.049 nan 8.360 nan 0.000 0.416 363 F N 1.138 121.227 119.950 0.232 0.000 2.692 363 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 363 F C -1.044 174.807 175.800 0.085 0.000 1.123 363 F CA -1.300 56.749 58.000 0.081 0.000 0.961 363 F CB 1.082 39.980 39.000 -0.170 0.000 1.383 363 F HN 0.264 nan 8.300 nan 0.000 0.483 364 K N 0.934 121.462 120.400 0.214 0.000 2.426 364 K HA 0.619 4.939 4.320 -0.001 0.000 0.251 364 K C -1.776 174.962 176.600 0.229 0.000 0.941 364 K CA -0.766 55.613 56.287 0.154 0.000 0.808 364 K CB 2.140 34.700 32.500 0.099 0.000 1.265 364 K HN 0.905 nan 8.250 nan 0.000 0.432 365 L N 4.151 125.520 121.223 0.244 0.000 2.512 365 L HA 0.164 4.504 4.340 -0.001 0.000 0.247 365 L C 0.996 177.861 176.870 -0.008 0.000 1.204 365 L CA -0.369 54.579 54.840 0.180 0.000 1.153 365 L CB 0.681 42.890 42.059 0.250 0.000 1.415 365 L HN 0.768 nan 8.230 nan 0.000 0.406 366 S N 0.134 115.849 115.700 0.025 0.000 2.399 366 S HA -0.227 4.243 4.470 -0.001 0.000 0.235 366 S C 0.896 175.436 174.600 -0.099 0.000 1.063 366 S CA 1.626 59.812 58.200 -0.022 0.000 1.070 366 S CB -0.107 63.105 63.200 0.019 0.000 0.904 366 S HN 0.655 nan 8.310 nan 0.000 0.456 367 D N 0.112 120.488 120.400 -0.040 0.000 2.405 367 D HA 0.224 4.864 4.640 -0.001 0.000 0.264 367 D C -2.042 174.187 176.300 -0.118 0.000 1.240 367 D CA -2.119 51.821 54.000 -0.099 0.000 0.893 367 D CB 1.222 42.037 40.800 0.025 0.000 1.198 367 D HN 0.008 nan 8.370 nan 0.000 0.514 368 P HA -0.158 nan 4.420 nan 0.000 0.215 368 P C 0.876 178.149 177.300 -0.045 0.000 1.157 368 P CA 1.007 63.974 63.100 -0.222 0.000 0.874 368 P CB 0.634 31.893 31.700 -0.736 0.000 0.790 369 D N -0.202 120.139 120.400 -0.098 0.000 2.149 369 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 369 D C 2.019 178.310 176.300 -0.014 0.000 0.990 369 D CA 1.257 55.257 54.000 -0.000 0.000 0.839 369 D CB -0.477 40.311 40.800 -0.020 0.000 0.948 369 D HN 0.271 nan 8.370 nan 0.000 0.460 370 E N 0.724 120.878 120.200 -0.076 0.000 2.107 370 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 370 E C 2.045 178.530 176.600 -0.192 0.000 0.982 370 E CA 0.445 56.731 56.400 -0.189 0.000 0.809 370 E CB -0.226 29.274 29.700 -0.332 0.000 0.756 370 E HN 0.000 nan 8.360 nan 0.000 0.459 371 V N 1.006 120.901 119.914 -0.030 0.000 2.261 371 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 371 V C 2.386 178.619 176.094 0.232 0.000 1.047 371 V CA 1.925 64.312 62.300 0.145 0.000 1.015 371 V CB -1.078 30.890 31.823 0.242 0.000 0.642 371 V HN 0.471 nan 8.190 nan 0.000 0.446 372 A N 0.064 123.012 122.820 0.213 0.000 1.859 372 A HA -0.338 3.982 4.320 -0.001 0.000 0.217 372 A C 2.378 180.066 177.584 0.174 0.000 1.198 372 A CA 2.540 54.725 52.037 0.247 0.000 0.629 372 A CB -0.789 18.351 19.000 0.232 0.000 0.830 372 A HN 0.499 nan 8.150 nan 0.000 0.446 373 R N -0.483 120.065 120.500 0.081 0.000 2.134 373 R HA -0.250 4.090 4.340 -0.001 0.000 0.248 373 R C 2.439 178.762 176.300 0.038 0.000 1.143 373 R CA 2.214 58.329 56.100 0.026 0.000 0.957 373 R CB -0.321 29.964 30.300 -0.025 0.000 0.867 373 R HN 0.589 nan 8.270 nan 0.000 0.441 374 R N -0.536 120.016 120.500 0.087 0.000 2.073 374 R HA -0.198 4.141 4.340 -0.001 0.000 0.234 374 R C 2.191 178.594 176.300 0.172 0.000 1.134 374 R CA 1.944 58.156 56.100 0.187 0.000 0.952 374 R CB -0.674 29.818 30.300 0.320 0.000 0.850 374 R HN 0.521 nan 8.270 nan 0.000 0.433 375 W N 1.144 122.340 121.300 -0.172 0.000 2.304 375 W HA -0.244 4.415 4.660 -0.000 0.000 0.315 375 W C 1.856 178.132 176.519 -0.406 0.000 1.233 375 W CA 1.183 58.117 57.345 -0.686 0.000 1.261 375 W CB -0.344 28.897 29.460 -0.365 0.000 1.150 375 W HN 0.234 nan 8.180 nan 0.000 0.494 376 G N 0.663 109.331 108.800 -0.220 0.000 2.476 376 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.218 376 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.218 376 G C 1.435 176.156 174.900 -0.298 0.000 1.164 376 G CA 1.434 46.335 45.100 -0.332 0.000 0.768 376 G HN 0.304 nan 8.290 nan 0.000 0.560 377 K N -0.083 120.219 120.400 -0.162 0.000 1.991 377 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 377 K C 2.626 179.139 176.600 -0.146 0.000 1.049 377 K CA 1.526 57.747 56.287 -0.110 0.000 0.932 377 K CB -0.168 32.319 32.500 -0.021 0.000 0.717 377 K HN 0.120 nan 8.250 nan 0.000 0.441 378 R N 1.298 121.709 120.500 -0.147 0.000 2.112 378 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 378 R C 1.464 177.608 176.300 -0.259 0.000 1.137 378 R CA 1.860 57.884 56.100 -0.126 0.000 0.944 378 R CB -0.125 30.122 30.300 -0.087 0.000 0.857 378 R HN 0.082 nan 8.270 nan 0.000 0.435 379 K N 0.364 120.437 120.400 -0.544 0.000 2.458 379 K HA 0.015 4.335 4.320 -0.001 0.000 0.194 379 K C -0.096 176.288 176.600 -0.360 0.000 1.024 379 K CA 0.446 56.404 56.287 -0.547 0.000 1.108 379 K CB -0.564 31.358 32.500 -0.963 0.000 0.846 379 K HN 0.517 nan 8.250 nan 0.000 0.518 380 N N 1.793 120.330 118.700 -0.271 0.000 2.735 380 N HA -0.159 4.581 4.740 -0.001 0.000 0.248 380 N C -1.122 174.265 175.510 -0.205 0.000 1.083 380 N CA 0.334 53.270 53.050 -0.189 0.000 0.703 380 N CB -0.188 38.214 38.487 -0.142 0.000 1.005 380 N HN -0.001 nan 8.380 nan 0.000 0.550 381 K N 0.414 120.655 120.400 -0.264 0.000 2.562 381 K HA 0.240 4.560 4.320 -0.001 0.000 0.206 381 K C -1.699 174.787 176.600 -0.189 0.000 1.033 381 K CA -1.405 54.739 56.287 -0.239 0.000 1.029 381 K CB 1.590 33.895 32.500 -0.325 0.000 1.393 381 K HN 0.171 nan 8.250 nan 0.000 0.539 382 P HA -0.176 nan 4.420 nan 0.000 0.217 382 P C 0.569 177.822 177.300 -0.079 0.000 1.148 382 P CA 1.047 64.091 63.100 -0.094 0.000 0.828 382 P CB 0.441 32.097 31.700 -0.073 0.000 0.783 383 K N -1.066 119.284 120.400 -0.084 0.000 2.487 383 K HA 0.091 4.411 4.320 -0.001 0.000 0.192 383 K C 1.218 177.783 176.600 -0.059 0.000 1.027 383 K CA -0.322 55.927 56.287 -0.063 0.000 1.054 383 K CB -0.723 31.741 32.500 -0.061 0.000 0.824 383 K HN 0.248 nan 8.250 nan 0.000 0.510 384 M N 2.378 121.928 119.600 -0.082 0.000 2.184 384 M HA -0.048 4.432 4.480 -0.001 0.000 0.296 384 M C -0.087 176.217 176.300 0.007 0.000 1.165 384 M CA 0.453 55.718 55.300 -0.057 0.000 1.175 384 M CB 0.234 32.769 32.600 -0.108 0.000 1.392 384 M HN 0.375 nan 8.290 nan 0.000 0.457 385 N N -0.122 118.613 118.700 0.059 0.000 3.501 385 N HA 0.049 4.788 4.740 -0.001 0.000 0.235 385 N C -0.481 175.131 175.510 0.169 0.000 1.442 385 N CA -0.543 52.571 53.050 0.106 0.000 0.872 385 N CB -0.307 38.227 38.487 0.077 0.000 1.414 385 N HN 0.576 nan 8.380 nan 0.000 0.485 386 Y N 0.323 120.678 120.300 0.093 0.000 2.128 386 Y HA -0.064 4.486 4.550 -0.001 0.000 0.284 386 Y C 1.963 177.933 175.900 0.116 0.000 1.154 386 Y CA 2.271 60.447 58.100 0.127 0.000 1.149 386 Y CB -0.280 38.271 38.460 0.152 0.000 0.976 386 Y HN 0.630 nan 8.280 nan 0.000 0.505 387 E N 0.667 120.834 120.200 -0.055 0.000 2.095 387 E HA -0.296 4.053 4.350 -0.001 0.000 0.212 387 E C 2.078 178.579 176.600 -0.165 0.000 1.044 387 E CA 2.347 58.663 56.400 -0.141 0.000 0.857 387 E CB -0.261 29.425 29.700 -0.023 0.000 0.764 387 E HN 0.571 nan 8.360 nan 0.000 0.462 388 K N 0.148 120.503 120.400 -0.074 0.000 2.103 388 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 388 K C 2.157 178.743 176.600 -0.023 0.000 1.052 388 K CA 0.300 56.557 56.287 -0.049 0.000 0.945 388 K CB -0.113 32.374 32.500 -0.021 0.000 0.722 388 K HN 0.084 nan 8.250 nan 0.000 0.443 389 L N 1.669 122.906 121.223 0.023 0.000 2.046 389 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 389 L C 1.811 178.641 176.870 -0.066 0.000 1.077 389 L CA 1.886 56.776 54.840 0.084 0.000 0.747 389 L CB -0.970 41.207 42.059 0.196 0.000 0.896 389 L HN 0.097 nan 8.230 nan 0.000 0.432 390 S N 0.339 115.880 115.700 -0.264 0.000 2.359 390 S HA -0.287 4.182 4.470 -0.001 0.000 0.222 390 S C 1.949 176.449 174.600 -0.167 0.000 1.038 390 S CA 1.865 59.881 58.200 -0.306 0.000 1.051 390 S CB -0.508 62.319 63.200 -0.623 0.000 0.944 390 S HN 0.475 nan 8.310 nan 0.000 0.433 391 R N 1.675 122.077 120.500 -0.162 0.000 2.152 391 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 391 R C 2.257 178.486 176.300 -0.118 0.000 1.117 391 R CA 1.406 57.426 56.100 -0.133 0.000 0.981 391 R CB -0.879 29.357 30.300 -0.107 0.000 0.870 391 R HN 0.413 nan 8.270 nan 0.000 0.451 392 G N 0.829 109.571 108.800 -0.095 0.000 2.433 392 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 392 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 392 G C 1.375 176.203 174.900 -0.120 0.000 1.186 392 G CA 0.912 45.956 45.100 -0.093 0.000 0.779 392 G HN 0.282 nan 8.290 nan 0.000 0.543 393 L N -0.077 121.103 121.223 -0.072 0.000 2.042 393 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 393 L C 3.094 179.937 176.870 -0.044 0.000 1.076 393 L CA 0.980 55.834 54.840 0.023 0.000 0.749 393 L CB -0.364 41.552 42.059 -0.239 0.000 0.893 393 L HN 0.131 nan 8.230 nan 0.000 0.432 394 R N -0.823 119.496 120.500 -0.301 0.000 2.193 394 R HA -0.213 4.127 4.340 -0.001 0.000 0.229 394 R C 2.191 178.100 176.300 -0.652 0.000 1.110 394 R CA 1.495 57.035 56.100 -0.934 0.000 0.988 394 R CB -0.417 29.551 30.300 -0.553 0.000 0.871 394 R HN 0.444 nan 8.270 nan 0.000 0.458 395 Y N -0.378 119.694 120.300 -0.380 0.000 2.337 395 Y HA -0.167 4.382 4.550 -0.000 0.000 0.293 395 Y C 1.370 177.202 175.900 -0.115 0.000 1.123 395 Y CA 1.083 59.022 58.100 -0.269 0.000 1.201 395 Y CB -0.049 38.224 38.460 -0.311 0.000 1.011 395 Y HN -0.084 nan 8.280 nan 0.000 0.545 396 Y N -0.628 119.522 120.300 -0.251 0.000 2.509 396 Y HA -0.178 4.372 4.550 -0.001 0.000 0.293 396 Y C 1.852 177.735 175.900 -0.027 0.000 1.133 396 Y CA 0.386 58.352 58.100 -0.223 0.000 1.283 396 Y CB -0.999 37.437 38.460 -0.041 0.000 1.001 396 Y HN 0.202 nan 8.280 nan 0.000 0.555 397 Y N 0.776 121.112 120.300 0.060 0.000 2.002 397 Y HA -0.321 4.229 4.550 -0.001 0.000 0.268 397 Y C 2.150 178.127 175.900 0.129 0.000 1.177 397 Y CA 1.659 59.848 58.100 0.148 0.000 1.111 397 Y CB -1.361 37.187 38.460 0.146 0.000 0.952 397 Y HN 0.322 nan 8.280 nan 0.000 0.491 398 D N -0.606 119.915 120.400 0.201 0.000 2.324 398 D HA -0.026 4.614 4.640 -0.001 0.000 0.235 398 D C 0.716 177.032 176.300 0.026 0.000 1.095 398 D CA 0.331 54.398 54.000 0.111 0.000 0.871 398 D CB -0.267 40.575 40.800 0.071 0.000 0.906 398 D HN 0.181 nan 8.370 nan 0.000 0.522 399 K N 0.079 120.468 120.400 -0.019 0.000 2.358 399 K HA 0.086 4.406 4.320 -0.001 0.000 0.200 399 K C -0.115 176.438 176.600 -0.079 0.000 1.030 399 K CA -0.498 55.750 56.287 -0.064 0.000 1.097 399 K CB -0.311 32.126 32.500 -0.106 0.000 0.862 399 K HN -0.050 nan 8.250 nan 0.000 0.534 400 N N 1.201 119.870 118.700 -0.052 0.000 2.667 400 N HA -0.196 4.543 4.740 -0.001 0.000 0.263 400 N C 0.179 175.536 175.510 -0.254 0.000 1.038 400 N CA 0.478 53.448 53.050 -0.132 0.000 0.749 400 N CB -1.329 37.145 38.487 -0.021 0.000 0.892 400 N HN 0.334 nan 8.380 nan 0.000 0.546 401 I N -1.357 119.013 120.570 -0.333 0.000 3.650 401 I HA 0.208 4.378 4.170 -0.001 0.000 0.261 401 I C 0.204 176.113 176.117 -0.346 0.000 1.154 401 I CA 0.277 61.336 61.300 -0.402 0.000 1.418 401 I CB 0.379 38.022 38.000 -0.596 0.000 1.539 401 I HN 0.073 nan 8.210 nan 0.000 0.449 402 I N 1.016 121.402 120.570 -0.306 0.000 2.608 402 I HA 0.419 4.589 4.170 -0.001 0.000 0.295 402 I C -0.936 175.102 176.117 -0.132 0.000 1.049 402 I CA -0.399 60.796 61.300 -0.175 0.000 1.063 402 I CB 1.558 39.534 38.000 -0.041 0.000 1.248 402 I HN 0.103 nan 8.210 nan 0.000 0.424 403 H N 3.359 122.455 119.070 0.043 0.000 2.768 403 H HA 0.400 4.956 4.556 -0.000 0.000 0.371 403 H C -0.672 174.618 175.328 -0.063 0.000 1.151 403 H CA -0.765 55.198 56.048 -0.142 0.000 1.165 403 H CB 2.748 32.423 29.762 -0.144 0.000 1.722 403 H HN 0.402 nan 8.280 nan 0.000 0.543 404 K N 1.233 121.572 120.400 -0.102 0.000 2.201 404 K HA 0.226 4.546 4.320 -0.001 0.000 0.278 404 K C -0.536 175.929 176.600 -0.226 0.000 1.027 404 K CA -0.397 55.784 56.287 -0.176 0.000 0.909 404 K CB 0.680 33.102 32.500 -0.130 0.000 1.062 404 K HN 0.472 nan 8.250 nan 0.000 0.465 405 T N 3.363 117.751 114.554 -0.277 0.000 2.775 405 T HA 0.139 4.489 4.350 -0.001 0.000 0.287 405 T C 0.023 174.614 174.700 -0.181 0.000 0.909 405 T CA -0.208 61.780 62.100 -0.187 0.000 1.081 405 T CB 0.222 68.990 68.868 -0.166 0.000 0.891 405 T HN 0.694 nan 8.240 nan 0.000 0.544 406 A N 3.035 125.772 122.820 -0.139 0.000 2.615 406 A HA 0.443 4.763 4.320 -0.001 0.000 0.230 406 A C 1.521 179.044 177.584 -0.101 0.000 1.062 406 A CA 0.269 52.239 52.037 -0.113 0.000 0.758 406 A CB -0.527 18.420 19.000 -0.088 0.000 0.995 406 A HN 1.640 nan 8.150 nan 0.000 0.511 407 G N 0.804 109.550 108.800 -0.089 0.000 2.350 407 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.298 407 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.298 407 G C -0.103 174.743 174.900 -0.089 0.000 1.037 407 G CA 0.965 46.019 45.100 -0.077 0.000 1.074 407 G HN 1.053 nan 8.290 nan 0.000 0.511 408 K N -1.017 119.310 120.400 -0.123 0.000 2.609 408 K HA 0.203 4.522 4.320 -0.001 0.000 0.261 408 K C -0.104 176.372 176.600 -0.206 0.000 0.945 408 K CA -0.913 55.295 56.287 -0.133 0.000 0.898 408 K CB 1.531 33.957 32.500 -0.124 0.000 1.349 408 K HN 0.280 nan 8.250 nan 0.000 0.420 409 R N 1.836 122.197 120.500 -0.232 0.000 2.404 409 R HA 0.332 4.672 4.340 -0.001 0.000 0.291 409 R C -0.228 175.844 176.300 -0.380 0.000 1.025 409 R CA -0.434 55.381 56.100 -0.475 0.000 0.991 409 R CB 0.391 30.252 30.300 -0.731 0.000 1.053 409 R HN 0.776 nan 8.270 nan 0.000 0.479 410 Y N -1.796 118.481 120.300 -0.038 0.000 4.936 410 Y HA -0.277 4.273 4.550 -0.000 0.000 0.260 410 Y C -0.034 175.843 175.900 -0.037 0.000 0.928 410 Y CA -0.105 58.022 58.100 0.045 0.000 1.869 410 Y CB -1.471 36.993 38.460 0.005 0.000 1.344 410 Y HN 0.284 nan 8.280 nan 0.000 0.521 411 V N 1.167 120.962 119.914 -0.198 0.000 2.398 411 V HA 0.518 4.638 4.120 -0.001 0.000 0.286 411 V C -0.179 175.514 176.094 -0.668 0.000 1.026 411 V CA -0.568 61.555 62.300 -0.295 0.000 0.868 411 V CB 1.077 32.788 31.823 -0.187 0.000 0.982 411 V HN 0.152 nan 8.190 nan 0.000 0.443 412 Y N 3.032 122.974 120.300 -0.596 0.000 2.790 412 Y HA 0.791 5.340 4.550 -0.000 0.000 0.323 412 Y C 0.154 175.611 175.900 -0.739 0.000 1.230 412 Y CA -1.201 56.511 58.100 -0.647 0.000 1.121 412 Y CB 1.737 39.806 38.460 -0.652 0.000 1.328 412 Y HN 0.472 nan 8.280 nan 0.000 0.514 413 R N 0.587 120.988 120.500 -0.165 0.000 2.563 413 R HA 0.393 4.732 4.340 -0.001 0.000 0.262 413 R C -2.266 174.171 176.300 0.229 0.000 1.128 413 R CA -0.575 55.614 56.100 0.150 0.000 0.969 413 R CB 0.963 31.382 30.300 0.198 0.000 1.251 413 R HN 0.566 nan 8.270 nan 0.000 0.442 414 F N 3.492 123.699 119.950 0.429 0.000 2.456 414 F HA 0.104 4.630 4.527 -0.001 0.000 0.358 414 F C 1.625 177.479 175.800 0.090 0.000 1.095 414 F CA -0.053 58.056 58.000 0.181 0.000 1.216 414 F CB 1.513 40.581 39.000 0.113 0.000 1.125 414 F HN 0.390 nan 8.300 nan 0.000 0.549 415 V N -0.361 119.607 119.914 0.090 0.000 3.528 415 V HA 0.131 4.251 4.120 -0.001 0.000 0.294 415 V C 0.551 176.632 176.094 -0.021 0.000 1.404 415 V CA -0.666 61.667 62.300 0.054 0.000 1.065 415 V CB -1.321 30.502 31.823 -0.001 0.000 0.904 415 V HN 0.799 nan 8.190 nan 0.000 0.435 416 C N -0.269 118.964 119.300 -0.111 0.000 2.563 416 C HA 0.482 4.942 4.460 -0.001 0.000 0.358 416 C C 0.777 175.669 174.990 -0.163 0.000 1.336 416 C CA -0.435 58.481 59.018 -0.171 0.000 2.454 416 C CB 0.402 27.957 27.740 -0.309 0.000 2.448 416 C HN 0.527 nan 8.230 nan 0.000 0.670 417 D N 0.746 121.063 120.400 -0.137 0.000 2.508 417 D HA 0.113 4.752 4.640 -0.001 0.000 0.224 417 D C 1.107 177.286 176.300 -0.201 0.000 1.171 417 D CA 0.121 54.059 54.000 -0.103 0.000 1.006 417 D CB 0.014 40.795 40.800 -0.032 0.000 1.073 417 D HN 0.612 nan 8.370 nan 0.000 0.513 418 L N 2.013 122.957 121.223 -0.466 0.000 2.191 418 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 418 L C 2.489 179.184 176.870 -0.292 0.000 1.103 418 L CA 0.823 55.281 54.840 -0.637 0.000 0.769 418 L CB -0.112 41.016 42.059 -1.552 0.000 0.908 418 L HN 0.375 nan 8.230 nan 0.000 0.438 419 Q N -0.633 119.154 119.800 -0.023 0.000 2.084 419 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 419 Q C 2.379 178.436 176.000 0.095 0.000 0.978 419 Q CA 1.850 57.765 55.803 0.186 0.000 0.844 419 Q CB -0.088 28.800 28.738 0.249 0.000 0.898 419 Q HN 0.491 nan 8.270 nan 0.000 0.426 420 S N 0.842 116.570 115.700 0.046 0.000 2.387 420 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 420 S C 1.806 176.450 174.600 0.073 0.000 1.026 420 S CA 0.625 58.853 58.200 0.047 0.000 0.972 420 S CB -0.099 63.114 63.200 0.021 0.000 0.814 420 S HN 0.181 nan 8.310 nan 0.000 0.477 421 L N 1.087 122.339 121.223 0.049 0.000 2.034 421 L HA 0.163 4.503 4.340 -0.001 0.000 0.203 421 L C 1.822 178.817 176.870 0.209 0.000 1.074 421 L CA 1.503 56.422 54.840 0.132 0.000 0.748 421 L CB -0.594 41.501 42.059 0.060 0.000 0.905 421 L HN 0.155 nan 8.230 nan 0.000 0.439 422 L N 0.251 121.538 121.223 0.107 0.000 2.156 422 L HA 0.197 4.536 4.340 -0.001 0.000 0.208 422 L C 1.712 178.733 176.870 0.252 0.000 1.095 422 L CA 1.331 56.269 54.840 0.163 0.000 0.770 422 L CB -1.108 41.011 42.059 0.100 0.000 0.914 422 L HN 0.523 nan 8.230 nan 0.000 0.439 423 G N -2.526 106.375 108.800 0.168 0.000 2.137 423 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.237 423 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.237 423 G C -0.084 174.798 174.900 -0.030 0.000 1.002 423 G CA 0.139 45.262 45.100 0.038 0.000 0.702 423 G HN 0.269 nan 8.290 nan 0.000 0.515 424 Y N -0.561 119.772 120.300 0.055 0.000 2.609 424 Y HA 0.693 5.243 4.550 -0.001 0.000 0.342 424 Y C 0.868 176.835 175.900 0.111 0.000 1.058 424 Y CA -0.252 57.877 58.100 0.050 0.000 1.055 424 Y CB 1.470 39.948 38.460 0.030 0.000 1.292 424 Y HN 0.349 nan 8.280 nan 0.000 0.476 425 T N -2.305 112.357 114.554 0.180 0.000 2.862 425 T HA 0.367 4.717 4.350 -0.001 0.000 0.276 425 T C -2.342 172.122 174.700 -0.393 0.000 0.974 425 T CA -2.002 60.092 62.100 -0.011 0.000 0.966 425 T CB 1.771 70.596 68.868 -0.073 0.000 1.072 425 T HN 0.263 nan 8.240 nan 0.000 0.538 426 P HA -0.002 nan 4.420 nan 0.000 0.214 426 P C 1.257 177.824 177.300 -1.221 0.000 1.162 426 P CA 0.977 63.134 63.100 -1.572 0.000 0.874 426 P CB -0.007 30.902 31.700 -1.318 0.000 0.784 427 E N 0.054 119.941 120.200 -0.522 0.000 2.118 427 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 427 E C 1.889 178.373 176.600 -0.193 0.000 0.992 427 E CA 1.199 57.484 56.400 -0.192 0.000 0.804 427 E CB -0.925 28.722 29.700 -0.089 0.000 0.741 427 E HN 0.412 nan 8.360 nan 0.000 0.458 428 E N 0.360 120.448 120.200 -0.187 0.000 2.012 428 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 428 E C 2.120 178.651 176.600 -0.115 0.000 1.007 428 E CA 1.129 57.493 56.400 -0.060 0.000 0.816 428 E CB -0.375 29.372 29.700 0.079 0.000 0.762 428 E HN 0.115 nan 8.360 nan 0.000 0.451 429 L N 1.489 122.556 121.223 -0.261 0.000 1.990 429 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 429 L C 2.372 179.033 176.870 -0.348 0.000 1.072 429 L CA 1.926 56.530 54.840 -0.395 0.000 0.755 429 L CB -0.773 40.956 42.059 -0.551 0.000 0.889 429 L HN 0.219 nan 8.230 nan 0.000 0.432 430 H N -0.425 118.387 119.070 -0.431 0.000 2.289 430 H HA -0.206 4.350 4.556 -0.001 0.000 0.294 430 H C 2.161 177.379 175.328 -0.182 0.000 1.095 430 H CA 1.664 57.495 56.048 -0.363 0.000 1.256 430 H CB -0.978 28.584 29.762 -0.332 0.000 1.359 430 H HN 0.508 nan 8.280 nan 0.000 0.487 431 A N 1.128 123.942 122.820 -0.010 0.000 1.883 431 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 431 A C 2.675 180.252 177.584 -0.013 0.000 1.186 431 A CA 2.146 54.177 52.037 -0.010 0.000 0.624 431 A CB -0.798 18.195 19.000 -0.013 0.000 0.822 431 A HN 0.354 nan 8.150 nan 0.000 0.444 432 M N -0.935 118.647 119.600 -0.030 0.000 2.358 432 M HA -0.054 4.426 4.480 -0.001 0.000 0.264 432 M C 1.381 177.673 176.300 -0.015 0.000 1.064 432 M CA 1.090 56.376 55.300 -0.023 0.000 1.093 432 M CB -0.314 32.259 32.600 -0.044 0.000 1.401 432 M HN 0.333 nan 8.290 nan 0.000 0.440 433 L N -1.078 120.141 121.223 -0.007 0.000 2.607 433 L HA 0.122 4.461 4.340 -0.001 0.000 0.228 433 L C -0.317 176.575 176.870 0.036 0.000 1.123 433 L CA -0.186 54.674 54.840 0.033 0.000 0.890 433 L CB -0.056 42.063 42.059 0.102 0.000 1.103 433 L HN 0.230 nan 8.230 nan 0.000 0.468 434 D N 0.402 120.814 120.400 0.019 0.000 2.848 434 D HA -0.141 4.498 4.640 -0.001 0.000 0.245 434 D C -0.431 175.881 176.300 0.021 0.000 1.122 434 D CA 0.116 54.124 54.000 0.013 0.000 0.769 434 D CB -0.378 40.428 40.800 0.010 0.000 1.025 434 D HN -0.141 nan 8.370 nan 0.000 0.423 435 V N 1.008 120.932 119.914 0.017 0.000 2.439 435 V HA 0.365 4.485 4.120 -0.001 0.000 0.271 435 V C 1.948 178.024 176.094 -0.029 0.000 1.040 435 V CA 0.920 63.222 62.300 0.004 0.000 1.002 435 V CB 0.785 32.570 31.823 -0.063 0.000 1.000 435 V HN 0.513 nan 8.190 nan 0.000 0.477 436 K N 5.010 125.404 120.400 -0.011 0.000 2.103 436 K HA 0.183 4.502 4.320 -0.001 0.000 0.207 436 K C 0.382 176.960 176.600 -0.036 0.000 1.048 436 K CA 1.699 57.976 56.287 -0.017 0.000 0.930 436 K CB -2.171 30.327 32.500 -0.004 0.000 0.716 436 K HN 1.290 nan 8.250 nan 0.000 0.444 437 P HA 0.000 nan 4.420 nan 0.000 0.216 437 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 437 P CB 0.000 31.622 31.700 -0.130 0.000 0.726