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 2f86_1_B DATA FIRST_RESID 343 DATA SEQUENCE NDSEKAQKQD IVRVTQTLLD AISCKDFETY TRLCDTSMTC FEPEALGNLI DATA SEQUENCE EGIEFHRFYF DGNRKNQVHT TMLNPNVHII GEDAACVAYV KLTQFLDRNG DATA SEQUENCE EAHTRQSQES RVWSKKQGRW VCVHVHRST 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 343 N HA 0.000 nan 4.740 nan 0.000 0.220 343 N C 0.000 175.515 175.510 0.009 0.000 1.280 343 N CA 0.000 53.056 53.050 0.011 0.000 0.885 343 N CB 0.000 38.491 38.487 0.007 0.000 1.341 344 D N 1.478 121.882 120.400 0.007 0.000 2.221 344 D HA -0.076 4.564 4.640 0.000 0.000 0.204 344 D C 1.558 177.864 176.300 0.010 0.000 0.982 344 D CA 1.176 55.179 54.000 0.005 0.000 0.857 344 D CB 0.094 40.896 40.800 0.004 0.000 0.934 344 D HN 0.193 nan 8.370 nan 0.000 0.475 345 S N 0.143 115.852 115.700 0.016 0.000 2.395 345 S HA -0.147 4.323 4.470 0.000 0.000 0.225 345 S C 1.816 176.435 174.600 0.031 0.000 1.027 345 S CA 0.991 59.206 58.200 0.024 0.000 0.965 345 S CB 0.131 63.346 63.200 0.026 0.000 0.812 345 S HN 0.250 nan 8.310 nan 0.000 0.482 346 E N 0.751 120.967 120.200 0.026 0.000 2.152 346 E HA -0.109 4.241 4.350 0.000 0.000 0.192 346 E C 2.092 178.697 176.600 0.009 0.000 0.983 346 E CA 0.898 57.314 56.400 0.027 0.000 0.818 346 E CB -0.155 29.559 29.700 0.024 0.000 0.758 346 E HN 0.472 nan 8.360 nan 0.000 0.467 347 K N 0.036 120.437 120.400 0.001 0.000 2.148 347 K HA -0.079 4.241 4.320 0.000 0.000 0.204 347 K C 1.914 178.504 176.600 -0.016 0.000 1.050 347 K CA 1.003 57.283 56.287 -0.013 0.000 0.942 347 K CB -0.067 32.427 32.500 -0.011 0.000 0.724 347 K HN 0.159 nan 8.250 nan 0.000 0.446 348 A N 1.038 123.857 122.820 -0.001 0.000 1.897 348 A HA -0.165 4.155 4.320 0.000 0.000 0.215 348 A C 2.063 179.651 177.584 0.006 0.000 1.181 348 A CA 1.254 53.292 52.037 0.002 0.000 0.620 348 A CB -0.512 18.497 19.000 0.017 0.000 0.821 348 A HN 0.493 nan 8.150 nan 0.000 0.443 349 Q N -0.150 119.668 119.800 0.030 0.000 2.124 349 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 349 Q C 1.921 177.886 176.000 -0.059 0.000 0.977 349 Q CA 1.696 57.532 55.803 0.055 0.000 0.850 349 Q CB -0.096 28.717 28.738 0.125 0.000 0.901 349 Q HN 0.662 nan 8.270 nan 0.000 0.429 350 K N -0.076 120.284 120.400 -0.066 0.000 2.057 350 K HA -0.199 4.122 4.320 0.000 0.000 0.207 350 K C 2.196 178.705 176.600 -0.152 0.000 1.049 350 K CA 1.617 57.834 56.287 -0.116 0.000 0.931 350 K CB -0.035 32.416 32.500 -0.081 0.000 0.714 350 K HN 0.300 nan 8.250 nan 0.000 0.440 351 Q N 0.726 120.460 119.800 -0.111 0.000 2.050 351 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 351 Q C 1.728 177.630 176.000 -0.163 0.000 0.980 351 Q CA 1.472 57.206 55.803 -0.115 0.000 0.840 351 Q CB -0.027 28.668 28.738 -0.072 0.000 0.898 351 Q HN 0.266 nan 8.270 nan 0.000 0.424 352 D N 0.349 120.661 120.400 -0.148 0.000 2.158 352 D HA -0.178 4.462 4.640 0.000 0.000 0.197 352 D C 1.704 177.751 176.300 -0.421 0.000 0.995 352 D CA 1.012 54.904 54.000 -0.179 0.000 0.846 352 D CB -0.014 40.771 40.800 -0.025 0.000 0.941 352 D HN 0.231 nan 8.370 nan 0.000 0.456 353 I N 0.456 120.692 120.570 -0.557 0.000 2.406 353 I HA -0.128 4.042 4.170 0.000 0.000 0.249 353 I C 2.522 178.282 176.117 -0.594 0.000 1.122 353 I CA 0.446 61.244 61.300 -0.837 0.000 1.431 353 I CB -0.939 36.587 38.000 -0.791 0.000 1.087 353 I HN -0.098 nan 8.210 nan 0.000 0.424 354 V N 1.423 121.119 119.914 -0.364 0.000 2.343 354 V HA -0.272 3.848 4.120 0.000 0.000 0.247 354 V C 2.800 178.737 176.094 -0.261 0.000 1.051 354 V CA 2.031 64.171 62.300 -0.266 0.000 1.036 354 V CB -0.745 30.969 31.823 -0.181 0.000 0.654 354 V HN 0.411 nan 8.190 nan 0.000 0.451 355 R N 0.612 120.966 120.500 -0.242 0.000 2.070 355 R HA -0.165 4.176 4.340 0.000 0.000 0.232 355 R C 2.370 178.543 176.300 -0.211 0.000 1.138 355 R CA 2.545 58.534 56.100 -0.184 0.000 0.936 355 R CB -0.575 29.643 30.300 -0.138 0.000 0.839 355 R HN 0.458 nan 8.270 nan 0.000 0.429 356 V N 0.087 119.805 119.914 -0.326 0.000 2.231 356 V HA -0.284 3.836 4.120 0.000 0.000 0.248 356 V C 2.597 178.531 176.094 -0.267 0.000 1.054 356 V CA 2.582 64.676 62.300 -0.343 0.000 1.015 356 V CB -2.086 29.357 31.823 -0.633 0.000 0.638 356 V HN 0.690 nan 8.190 nan 0.000 0.444 357 T N -1.461 112.853 114.554 -0.399 0.000 2.759 357 T HA -0.361 3.989 4.350 0.000 0.000 0.269 357 T C 1.958 176.644 174.700 -0.024 0.000 1.042 357 T CA 2.201 64.299 62.100 -0.003 0.000 1.140 357 T CB -0.619 68.265 68.868 0.027 0.000 0.864 357 T HN 0.565 nan 8.240 nan 0.000 0.455 358 Q N 1.305 121.031 119.800 -0.123 0.000 2.084 358 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 358 Q C 2.374 178.361 176.000 -0.022 0.000 0.978 358 Q CA 2.399 58.145 55.803 -0.096 0.000 0.844 358 Q CB -1.233 27.440 28.738 -0.109 0.000 0.898 358 Q HN 0.609 nan 8.270 nan 0.000 0.426 359 T N 1.131 115.678 114.554 -0.012 0.000 2.684 359 T HA -0.143 4.208 4.350 0.000 0.000 0.267 359 T C 1.529 176.287 174.700 0.096 0.000 1.036 359 T CA 1.276 63.397 62.100 0.036 0.000 1.148 359 T CB -0.446 68.441 68.868 0.030 0.000 0.863 359 T HN 0.243 nan 8.240 nan 0.000 0.436 360 L N 1.013 122.322 121.223 0.142 0.000 2.079 360 L HA 0.024 4.364 4.340 0.000 0.000 0.210 360 L C 2.098 179.095 176.870 0.212 0.000 1.081 360 L CA 1.545 56.520 54.840 0.225 0.000 0.752 360 L CB -0.880 41.378 42.059 0.331 0.000 0.896 360 L HN 0.294 nan 8.230 nan 0.000 0.433 361 L N -1.113 120.192 121.223 0.137 0.000 2.093 361 L HA -0.164 4.176 4.340 0.000 0.000 0.208 361 L C 2.159 179.078 176.870 0.082 0.000 1.085 361 L CA 1.076 55.976 54.840 0.101 0.000 0.755 361 L CB -0.755 41.320 42.059 0.028 0.000 0.904 361 L HN 0.249 nan 8.230 nan 0.000 0.435 362 D N 0.370 120.814 120.400 0.073 0.000 2.178 362 D HA -0.127 4.513 4.640 0.000 0.000 0.202 362 D C 2.186 178.546 176.300 0.100 0.000 0.974 362 D CA 1.375 55.417 54.000 0.070 0.000 0.841 362 D CB 0.183 41.019 40.800 0.061 0.000 0.953 362 D HN 0.315 nan 8.370 nan 0.000 0.478 363 A N 0.864 123.774 122.820 0.150 0.000 1.898 363 A HA -0.095 4.225 4.320 0.000 0.000 0.216 363 A C 2.334 180.053 177.584 0.225 0.000 1.181 363 A CA 0.660 52.828 52.037 0.219 0.000 0.620 363 A CB -0.578 18.596 19.000 0.290 0.000 0.819 363 A HN 0.158 nan 8.150 nan 0.000 0.442 364 I N -0.255 120.417 120.570 0.170 0.000 2.315 364 I HA -0.205 3.965 4.170 0.000 0.000 0.248 364 I C 2.626 178.663 176.117 -0.133 0.000 1.117 364 I CA 1.228 62.506 61.300 -0.036 0.000 1.404 364 I CB -0.278 37.726 38.000 0.007 0.000 1.071 364 I HN 0.218 nan 8.210 nan 0.000 0.419 365 S N 0.626 116.310 115.700 -0.025 0.000 2.356 365 S HA -0.206 4.264 4.470 0.000 0.000 0.223 365 S C 1.897 176.477 174.600 -0.033 0.000 1.032 365 S CA 1.779 59.964 58.200 -0.026 0.000 1.005 365 S CB -0.351 62.860 63.200 0.019 0.000 0.867 365 S HN 0.723 nan 8.310 nan 0.000 0.449 366 C N 1.184 120.489 119.300 0.008 0.000 2.625 366 C HA 0.507 4.967 4.460 0.000 0.000 0.285 366 C C 0.415 175.424 174.990 0.032 0.000 1.279 366 C CA -1.005 58.026 59.018 0.022 0.000 1.698 366 C CB -1.518 26.255 27.740 0.054 0.000 1.821 366 C HN 0.499 nan 8.230 nan 0.000 0.600 367 K N 0.838 121.218 120.400 -0.033 0.000 3.150 367 K HA -0.201 4.119 4.320 0.000 0.000 0.267 367 K C -0.639 176.241 176.600 0.465 0.000 1.028 367 K CA 1.167 57.448 56.287 -0.010 0.000 0.753 367 K CB -1.529 30.928 32.500 -0.073 0.000 1.288 367 K HN 0.720 nan 8.250 nan 0.000 0.473 368 D N 0.517 121.210 120.400 0.488 0.000 2.468 368 D HA 0.106 4.747 4.640 0.000 0.000 0.218 368 D C 0.480 177.038 176.300 0.429 0.000 1.155 368 D CA -0.551 53.688 54.000 0.397 0.000 0.924 368 D CB 0.060 41.011 40.800 0.252 0.000 1.029 368 D HN 0.180 nan 8.370 nan 0.000 0.515 369 F N 2.743 122.756 119.950 0.106 0.000 2.293 369 F HA -0.049 4.478 4.527 0.000 0.000 0.300 369 F C 1.857 177.605 175.800 -0.087 0.000 1.086 369 F CA 1.150 58.943 58.000 -0.345 0.000 1.375 369 F CB 0.332 39.119 39.000 -0.354 0.000 1.045 369 F HN 0.404 nan 8.300 nan 0.000 0.516 370 E N -0.737 119.522 120.200 0.097 0.000 2.017 370 E HA -0.198 4.152 4.350 0.000 0.000 0.193 370 E C 2.134 178.719 176.600 -0.024 0.000 0.997 370 E CA 2.002 58.421 56.400 0.032 0.000 0.804 370 E CB -0.349 29.398 29.700 0.078 0.000 0.757 370 E HN 0.283 nan 8.360 nan 0.000 0.448 371 T N 0.327 114.907 114.554 0.043 0.000 2.684 371 T HA -0.214 4.136 4.350 0.000 0.000 0.267 371 T C 1.591 176.300 174.700 0.014 0.000 1.036 371 T CA 1.368 63.499 62.100 0.052 0.000 1.148 371 T CB -0.508 68.426 68.868 0.110 0.000 0.863 371 T HN 0.254 nan 8.240 nan 0.000 0.436 372 Y N 2.336 122.555 120.300 -0.134 0.000 2.151 372 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 372 Y C 2.773 178.460 175.900 -0.355 0.000 1.166 372 Y CA 1.926 59.889 58.100 -0.228 0.000 1.163 372 Y CB -0.740 37.471 38.460 -0.414 0.000 0.974 372 Y HN 0.349 nan 8.280 nan 0.000 0.511 373 T N -2.034 112.218 114.554 -0.503 0.000 3.055 373 T HA -0.071 4.279 4.350 0.000 0.000 0.265 373 T C 1.969 176.504 174.700 -0.275 0.000 1.111 373 T CA 0.956 62.762 62.100 -0.490 0.000 1.118 373 T CB -0.336 68.252 68.868 -0.466 0.000 0.909 373 T HN 0.412 nan 8.240 nan 0.000 0.501 374 R N 0.543 120.934 120.500 -0.181 0.000 2.093 374 R HA 0.213 4.553 4.340 0.000 0.000 0.224 374 R C 2.096 178.362 176.300 -0.055 0.000 1.101 374 R CA 0.877 56.928 56.100 -0.082 0.000 0.979 374 R CB -0.273 30.011 30.300 -0.026 0.000 0.877 374 R HN 0.443 nan 8.270 nan 0.000 0.441 375 L N -0.374 120.804 121.223 -0.075 0.000 2.416 375 L HA 0.152 4.492 4.340 0.000 0.000 0.216 375 L C 0.388 177.176 176.870 -0.136 0.000 1.098 375 L CA -0.290 54.562 54.840 0.019 0.000 0.840 375 L CB 0.443 42.582 42.059 0.133 0.000 0.981 375 L HN 0.118 nan 8.230 nan 0.000 0.462 376 C N 1.210 120.302 119.300 -0.348 0.000 2.225 376 C HA 0.239 4.699 4.460 0.000 0.000 0.328 376 C C 0.652 175.475 174.990 -0.277 0.000 1.187 376 C CA -1.382 57.375 59.018 -0.435 0.000 1.665 376 C CB -0.534 26.742 27.740 -0.774 0.000 2.253 376 C HN 0.326 nan 8.230 nan 0.000 0.497 377 D N 2.143 122.430 120.400 -0.188 0.000 2.370 377 D HA 0.000 4.640 4.640 0.000 0.000 0.235 377 D C 1.355 177.595 176.300 -0.100 0.000 1.228 377 D CA 0.482 54.416 54.000 -0.110 0.000 0.884 377 D CB 0.972 41.728 40.800 -0.073 0.000 1.201 377 D HN 0.566 nan 8.370 nan 0.000 0.456 378 T N 0.187 114.706 114.554 -0.058 0.000 2.708 378 T HA -0.169 4.181 4.350 0.000 0.000 0.266 378 T C 1.749 176.437 174.700 -0.019 0.000 1.037 378 T CA 1.513 63.594 62.100 -0.031 0.000 1.146 378 T CB -0.425 68.435 68.868 -0.013 0.000 0.865 378 T HN 0.554 nan 8.240 nan 0.000 0.435 379 S N 0.969 116.655 115.700 -0.024 0.000 2.660 379 S HA 0.159 4.629 4.470 0.000 0.000 0.228 379 S C 0.764 175.351 174.600 -0.022 0.000 0.966 379 S CA -0.200 57.989 58.200 -0.018 0.000 0.940 379 S CB -0.939 62.250 63.200 -0.018 0.000 0.773 379 S HN 0.483 nan 8.310 nan 0.000 0.535 380 M N 3.054 122.631 119.600 -0.038 0.000 2.284 380 M HA 0.048 4.528 4.480 0.000 0.000 0.351 380 M C -0.600 175.696 176.300 -0.008 0.000 1.443 380 M CA 0.725 55.995 55.300 -0.049 0.000 1.031 380 M CB 0.205 32.733 32.600 -0.119 0.000 1.893 380 M HN 0.159 nan 8.290 nan 0.000 0.456 381 T N 4.616 119.177 114.554 0.011 0.000 2.928 381 T HA 0.506 4.856 4.350 0.000 0.000 0.284 381 T C -1.098 173.548 174.700 -0.091 0.000 1.008 381 T CA -0.618 61.487 62.100 0.008 0.000 1.057 381 T CB 1.307 70.236 68.868 0.100 0.000 1.018 381 T HN 0.843 nan 8.240 nan 0.000 0.493 382 C N 3.201 122.400 119.300 -0.170 0.000 2.686 382 C HA 0.719 5.179 4.460 0.000 0.000 0.318 382 C C -1.619 173.210 174.990 -0.268 0.000 1.160 382 C CA -0.996 57.909 59.018 -0.187 0.000 1.396 382 C CB -0.255 27.535 27.740 0.084 0.000 1.924 382 C HN 0.957 nan 8.230 nan 0.000 0.471 383 F N 5.009 124.821 119.950 -0.230 0.000 2.434 383 F HA 0.488 5.015 4.527 0.000 0.000 0.355 383 F C 0.208 175.887 175.800 -0.202 0.000 1.115 383 F CA -0.191 57.622 58.000 -0.312 0.000 1.010 383 F CB 0.919 39.496 39.000 -0.703 0.000 1.234 383 F HN 0.756 nan 8.300 nan 0.000 0.439 384 E N 3.973 124.239 120.200 0.110 0.000 2.413 384 E HA 0.405 4.755 4.350 0.000 0.000 0.277 384 E C -2.774 173.875 176.600 0.082 0.000 0.958 384 E CA -2.215 54.241 56.400 0.094 0.000 0.779 384 E CB 2.208 31.971 29.700 0.105 0.000 1.278 384 E HN 0.092 nan 8.360 nan 0.000 0.456 385 P HA -0.221 nan 4.420 nan 0.000 0.216 385 P C 0.460 177.816 177.300 0.092 0.000 1.154 385 P CA 1.596 64.736 63.100 0.067 0.000 0.865 385 P CB 0.169 31.903 31.700 0.056 0.000 0.789 386 E N -0.875 119.397 120.200 0.121 0.000 2.268 386 E HA -0.051 4.300 4.350 0.000 0.000 0.195 386 E C 1.886 178.662 176.600 0.292 0.000 0.995 386 E CA 1.139 57.670 56.400 0.218 0.000 0.836 386 E CB -0.851 28.988 29.700 0.233 0.000 0.763 386 E HN 0.209 nan 8.360 nan 0.000 0.491 387 A N 0.403 123.312 122.820 0.148 0.000 2.251 387 A HA 0.133 4.453 4.320 0.000 0.000 0.209 387 A C 0.555 178.136 177.584 -0.007 0.000 1.187 387 A CA -0.110 51.896 52.037 -0.052 0.000 0.823 387 A CB -0.395 18.465 19.000 -0.232 0.000 0.846 387 A HN 0.264 nan 8.150 nan 0.000 0.486 388 L N -1.731 119.522 121.223 0.050 0.000 3.713 388 L HA -0.302 4.038 4.340 0.000 0.000 0.499 388 L C 1.243 178.128 176.870 0.025 0.000 1.281 388 L CA 0.271 55.133 54.840 0.038 0.000 0.796 388 L CB -2.336 39.746 42.059 0.039 0.000 1.535 388 L HN 0.878 nan 8.230 nan 0.000 0.851 389 G N -1.132 107.688 108.800 0.032 0.000 2.189 389 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 389 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 389 G C 0.323 175.294 174.900 0.119 0.000 0.975 389 G CA 0.569 45.689 45.100 0.034 0.000 0.644 389 G HN 0.571 nan 8.290 nan 0.000 0.537 390 N N 0.064 118.809 118.700 0.076 0.000 2.438 390 N HA 0.410 5.150 4.740 0.000 0.000 0.282 390 N C 0.064 175.558 175.510 -0.027 0.000 1.037 390 N CA -0.492 52.573 53.050 0.026 0.000 0.942 390 N CB 1.886 40.328 38.487 -0.077 0.000 1.136 390 N HN 0.344 nan 8.380 nan 0.000 0.481 391 L N 4.019 125.180 121.223 -0.103 0.000 2.418 391 L HA 0.213 4.554 4.340 0.000 0.000 0.274 391 L C -0.391 176.275 176.870 -0.339 0.000 1.135 391 L CA -0.182 54.381 54.840 -0.463 0.000 0.870 391 L CB 0.190 41.886 42.059 -0.606 0.000 1.154 391 L HN 0.333 nan 8.230 nan 0.000 0.462 392 I N 4.812 125.169 120.570 -0.355 0.000 2.488 392 I HA 0.389 4.559 4.170 0.000 0.000 0.299 392 I C 0.129 176.147 176.117 -0.165 0.000 0.984 392 I CA -0.306 60.806 61.300 -0.313 0.000 1.250 392 I CB 1.549 39.275 38.000 -0.457 0.000 1.389 392 I HN 0.684 nan 8.210 nan 0.000 0.488 393 E N 1.770 121.913 120.200 -0.096 0.000 2.312 393 E HA 0.610 4.961 4.350 0.000 0.000 0.267 393 E C -0.231 176.402 176.600 0.055 0.000 0.894 393 E CA -0.744 55.643 56.400 -0.021 0.000 0.773 393 E CB 2.297 31.975 29.700 -0.037 0.000 1.241 393 E HN 0.829 nan 8.360 nan 0.000 0.432 394 G N 0.970 109.815 108.800 0.075 0.000 2.880 394 G HA2 -0.268 3.692 3.960 0.000 0.000 0.617 394 G HA3 -0.268 3.692 3.960 0.000 0.000 0.617 394 G C 0.427 175.472 174.900 0.241 0.000 1.493 394 G CA -0.259 44.910 45.100 0.114 0.000 0.916 394 G HN 0.600 nan 8.290 nan 0.000 0.553 395 I N 0.828 121.539 120.570 0.235 0.000 3.111 395 I HA -0.033 4.138 4.170 0.000 0.000 0.272 395 I C 2.358 178.765 176.117 0.484 0.000 1.268 395 I CA 1.191 62.717 61.300 0.377 0.000 1.467 395 I CB -0.369 37.737 38.000 0.176 0.000 1.087 395 I HN 0.659 nan 8.210 nan 0.000 0.467 396 E N 1.368 121.766 120.200 0.330 0.000 2.013 396 E HA -0.287 4.063 4.350 0.000 0.000 0.202 396 E C 1.936 178.702 176.600 0.277 0.000 1.018 396 E CA 1.692 58.255 56.400 0.272 0.000 0.834 396 E CB -0.597 29.210 29.700 0.179 0.000 0.770 396 E HN 0.388 nan 8.360 nan 0.000 0.459 397 F N 1.191 121.172 119.950 0.052 0.000 2.176 397 F HA -0.321 4.206 4.527 0.000 0.000 0.301 397 F C 2.131 177.993 175.800 0.103 0.000 1.071 397 F CA 1.844 59.830 58.000 -0.025 0.000 1.289 397 F CB -0.005 38.888 39.000 -0.179 0.000 1.028 397 F HN 0.184 nan 8.300 nan 0.000 0.494 398 H N -0.583 118.776 119.070 0.482 0.000 2.428 398 H HA -0.050 4.506 4.556 0.000 0.000 0.296 398 H C 2.358 178.037 175.328 0.584 0.000 1.062 398 H CA 1.202 57.583 56.048 0.554 0.000 1.350 398 H CB -0.565 29.541 29.762 0.574 0.000 1.403 398 H HN 0.329 nan 8.280 nan 0.000 0.533 399 R N 0.585 121.394 120.500 0.514 0.000 2.185 399 R HA -0.192 4.148 4.340 0.000 0.000 0.247 399 R C 1.922 178.291 176.300 0.115 0.000 1.159 399 R CA 1.001 57.196 56.100 0.158 0.000 0.988 399 R CB -0.437 29.804 30.300 -0.099 0.000 0.871 399 R HN 0.166 nan 8.270 nan 0.000 0.458 400 F N 0.001 119.894 119.950 -0.095 0.000 2.333 400 F HA -0.171 4.356 4.527 0.000 0.000 0.300 400 F C 0.768 176.279 175.800 -0.482 0.000 1.083 400 F CA 1.260 59.033 58.000 -0.378 0.000 1.395 400 F CB 0.028 38.623 39.000 -0.674 0.000 1.056 400 F HN 0.049 nan 8.300 nan 0.000 0.529 401 Y N -2.537 117.775 120.300 0.021 0.000 2.462 401 Y HA 0.127 4.677 4.550 0.000 0.000 0.261 401 Y C 0.957 176.715 175.900 -0.237 0.000 1.146 401 Y CA -0.019 57.992 58.100 -0.147 0.000 1.283 401 Y CB -0.537 37.870 38.460 -0.088 0.000 1.090 401 Y HN -0.080 nan 8.280 nan 0.000 0.526 402 F N 0.248 120.168 119.950 -0.049 0.000 2.660 402 F HA 0.208 4.735 4.527 0.000 0.000 0.297 402 F C -0.302 175.417 175.800 -0.136 0.000 1.132 402 F CA -0.395 57.576 58.000 -0.047 0.000 1.372 402 F CB 0.163 39.191 39.000 0.046 0.000 1.003 402 F HN -0.110 nan 8.300 nan 0.000 0.524 403 D N 0.113 120.447 120.400 -0.109 0.000 2.425 403 D HA 0.626 5.266 4.640 0.000 0.000 0.240 403 D C 0.516 176.705 176.300 -0.186 0.000 1.080 403 D CA 0.192 54.098 54.000 -0.157 0.000 0.836 403 D CB 1.663 42.321 40.800 -0.237 0.000 1.125 403 D HN 0.317 nan 8.370 nan 0.000 0.525 404 G N 2.084 110.810 108.800 -0.124 0.000 2.373 404 G HA2 -0.150 3.810 3.960 0.000 0.000 0.250 404 G HA3 -0.150 3.810 3.960 0.000 0.000 0.250 404 G C 0.474 175.326 174.900 -0.081 0.000 1.304 404 G CA -0.573 44.452 45.100 -0.126 0.000 0.948 404 G HN 0.274 nan 8.290 nan 0.000 0.474 405 N N 0.352 119.007 118.700 -0.074 0.000 2.084 405 N HA -0.045 4.696 4.740 0.000 0.000 0.190 405 N C 1.277 176.767 175.510 -0.034 0.000 1.030 405 N CA 1.671 54.692 53.050 -0.048 0.000 0.849 405 N CB -0.282 38.180 38.487 -0.041 0.000 1.012 405 N HN 0.675 nan 8.380 nan 0.000 0.423 406 R N -1.725 118.751 120.500 -0.040 0.000 3.353 406 R HA -0.070 4.270 4.340 0.000 0.000 0.457 406 R C 0.186 176.480 176.300 -0.011 0.000 0.984 406 R CA 0.549 56.638 56.100 -0.018 0.000 1.027 406 R CB -1.224 29.077 30.300 0.001 0.000 1.813 406 R HN 0.250 nan 8.270 nan 0.000 0.484 407 K N -2.399 117.990 120.400 -0.019 0.000 3.031 407 K HA 0.134 4.454 4.320 0.000 0.000 0.290 407 K C -0.164 176.436 176.600 0.001 0.000 2.857 407 K CA -0.114 56.172 56.287 -0.001 0.000 1.573 407 K CB 0.037 32.543 32.500 0.010 0.000 3.079 407 K HN 0.014 nan 8.250 nan 0.000 0.338 408 N N 0.592 119.295 118.700 0.006 0.000 2.997 408 N HA -0.151 4.590 4.740 0.000 0.000 0.214 408 N C -0.945 174.591 175.510 0.044 0.000 0.904 408 N CA 1.446 54.504 53.050 0.013 0.000 1.021 408 N CB -0.877 37.608 38.487 -0.003 0.000 1.040 408 N HN 0.519 nan 8.380 nan 0.000 0.573 409 Q N -2.216 117.614 119.800 0.050 0.000 2.504 409 Q HA -0.154 4.186 4.340 0.000 0.000 0.269 409 Q C -0.366 175.694 176.000 0.101 0.000 0.970 409 Q CA 1.073 56.913 55.803 0.062 0.000 1.064 409 Q CB -2.066 26.704 28.738 0.053 0.000 1.355 409 Q HN 0.549 nan 8.270 nan 0.000 0.557 410 V N -1.075 118.909 119.914 0.117 0.000 2.448 410 V HA 0.724 4.844 4.120 0.000 0.000 0.295 410 V C -0.428 175.767 176.094 0.169 0.000 1.025 410 V CA -0.755 61.644 62.300 0.165 0.000 0.859 410 V CB 1.708 33.636 31.823 0.176 0.000 0.988 410 V HN 0.316 nan 8.190 nan 0.000 0.431 411 H N 4.184 123.292 119.070 0.063 0.000 2.467 411 H HA 0.775 5.331 4.556 0.000 0.000 0.331 411 H C 0.015 175.373 175.328 0.050 0.000 1.120 411 H CA 0.460 56.533 56.048 0.042 0.000 1.270 411 H CB 1.702 31.478 29.762 0.024 0.000 1.466 411 H HN 1.042 nan 8.280 nan 0.000 0.504 412 T N 2.199 116.473 114.554 -0.466 0.000 2.840 412 T HA 0.495 4.845 4.350 0.000 0.000 0.287 412 T C -0.514 173.889 174.700 -0.496 0.000 0.991 412 T CA -0.981 60.905 62.100 -0.356 0.000 0.964 412 T CB 1.119 69.918 68.868 -0.116 0.000 0.954 412 T HN 0.542 nan 8.240 nan 0.000 0.438 413 T N 3.770 118.121 114.554 -0.338 0.000 2.888 413 T HA 0.578 4.928 4.350 0.000 0.000 0.284 413 T C -0.417 174.224 174.700 -0.099 0.000 1.017 413 T CA -0.838 61.137 62.100 -0.209 0.000 1.022 413 T CB 1.555 70.346 68.868 -0.129 0.000 1.013 413 T HN 0.780 nan 8.240 nan 0.000 0.465 414 M N 3.983 123.521 119.600 -0.103 0.000 2.060 414 M HA 0.371 4.851 4.480 0.000 0.000 0.342 414 M C -1.502 174.773 176.300 -0.042 0.000 1.031 414 M CA -0.876 54.350 55.300 -0.124 0.000 0.981 414 M CB 0.002 32.419 32.600 -0.305 0.000 1.376 414 M HN 0.327 nan 8.290 nan 0.000 0.397 415 L N 5.038 126.282 121.223 0.037 0.000 2.426 415 L HA 0.177 4.517 4.340 0.000 0.000 0.271 415 L C 0.566 177.474 176.870 0.063 0.000 1.169 415 L CA 0.486 55.353 54.840 0.045 0.000 0.836 415 L CB 0.231 42.323 42.059 0.055 0.000 1.112 415 L HN 0.682 nan 8.230 nan 0.000 0.465 416 N N 1.974 120.694 118.700 0.033 0.000 2.823 416 N HA -0.193 4.547 4.740 0.000 0.000 0.287 416 N C -2.287 173.254 175.510 0.051 0.000 1.007 416 N CA 0.044 53.111 53.050 0.028 0.000 0.840 416 N CB -1.327 37.174 38.487 0.024 0.000 0.944 416 N HN 0.408 nan 8.380 nan 0.000 0.590 417 P HA 0.027 nan 4.420 nan 0.000 0.264 417 P C 0.235 177.554 177.300 0.032 0.000 1.193 417 P CA 0.248 63.392 63.100 0.073 0.000 0.763 417 P CB 0.507 32.200 31.700 -0.012 0.000 0.810 418 N N 3.306 122.035 118.700 0.048 0.000 2.443 418 N HA 0.271 5.011 4.740 0.000 0.000 0.269 418 N C -1.540 173.943 175.510 -0.045 0.000 0.985 418 N CA -0.325 52.707 53.050 -0.030 0.000 0.921 418 N CB 1.038 39.507 38.487 -0.029 0.000 1.195 418 N HN -0.043 nan 8.380 nan 0.000 0.492 419 V N 3.957 123.802 119.914 -0.116 0.000 2.495 419 V HA 0.364 4.484 4.120 0.000 0.000 0.298 419 V C -0.234 175.750 176.094 -0.185 0.000 1.031 419 V CA -0.809 61.434 62.300 -0.094 0.000 0.871 419 V CB 1.599 33.368 31.823 -0.090 0.000 0.988 419 V HN 0.598 nan 8.190 nan 0.000 0.432 420 H N 4.589 123.671 119.070 0.020 0.000 2.476 420 H HA 0.472 5.028 4.556 0.000 0.000 0.328 420 H C -0.804 174.543 175.328 0.032 0.000 1.073 420 H CA -0.575 55.489 56.048 0.027 0.000 1.229 420 H CB 2.080 31.866 29.762 0.039 0.000 1.432 420 H HN 0.330 nan 8.280 nan 0.000 0.477 421 I N 5.610 126.262 120.570 0.137 0.000 2.331 421 I HA 0.189 4.359 4.170 0.000 0.000 0.292 421 I C 0.511 176.708 176.117 0.133 0.000 0.998 421 I CA -0.434 60.937 61.300 0.118 0.000 1.267 421 I CB 0.793 38.844 38.000 0.085 0.000 1.386 421 I HN 0.448 nan 8.210 nan 0.000 0.476 422 I N 5.805 126.463 120.570 0.147 0.000 2.502 422 I HA 0.546 4.716 4.170 0.000 0.000 0.276 422 I C 0.696 176.891 176.117 0.130 0.000 1.057 422 I CA -0.400 60.974 61.300 0.123 0.000 1.163 422 I CB 0.988 39.055 38.000 0.113 0.000 1.288 422 I HN 0.764 nan 8.210 nan 0.000 0.479 423 G N 4.322 113.185 108.800 0.105 0.000 2.693 423 G HA2 -0.238 3.723 3.960 0.000 0.000 0.226 423 G HA3 -0.238 3.723 3.960 0.000 0.000 0.226 423 G C 0.214 175.186 174.900 0.121 0.000 1.354 423 G CA 0.137 45.293 45.100 0.093 0.000 0.873 423 G HN 0.717 nan 8.290 nan 0.000 0.562 424 E N -0.521 119.733 120.200 0.089 0.000 2.481 424 E HA 0.173 4.523 4.350 0.000 0.000 0.198 424 E C 0.434 177.063 176.600 0.048 0.000 1.027 424 E CA 0.679 57.133 56.400 0.090 0.000 0.900 424 E CB 0.176 29.895 29.700 0.032 0.000 0.993 424 E HN 0.393 nan 8.360 nan 0.000 0.482 425 D N -0.142 120.289 120.400 0.053 0.000 2.540 425 D HA 0.262 4.902 4.640 0.000 0.000 0.229 425 D C -0.842 175.555 176.300 0.162 0.000 1.250 425 D CA 0.056 54.006 54.000 -0.082 0.000 0.817 425 D CB 1.543 42.274 40.800 -0.115 0.000 1.060 425 D HN 0.113 nan 8.370 nan 0.000 0.508 426 A N 0.380 123.431 122.820 0.384 0.000 2.486 426 A HA 0.928 5.248 4.320 0.000 0.000 0.300 426 A C -1.167 176.662 177.584 0.407 0.000 1.048 426 A CA -0.451 51.844 52.037 0.430 0.000 0.696 426 A CB 1.725 20.862 19.000 0.228 0.000 1.278 426 A HN 0.123 nan 8.150 nan 0.000 0.405 427 A N -0.234 122.785 122.820 0.332 0.000 2.586 427 A HA 0.837 5.157 4.320 0.000 0.000 0.290 427 A C -0.625 177.090 177.584 0.218 0.000 1.086 427 A CA -0.003 52.138 52.037 0.173 0.000 0.665 427 A CB 0.596 19.545 19.000 -0.085 0.000 1.279 427 A HN 2.687 nan 8.150 nan 0.000 0.423 428 C N -0.509 118.912 119.300 0.202 0.000 3.082 428 C HA 0.907 5.367 4.460 0.000 0.000 0.324 428 C C -1.071 174.059 174.990 0.233 0.000 1.210 428 C CA -0.629 58.539 59.018 0.251 0.000 1.366 428 C CB 0.640 28.495 27.740 0.192 0.000 1.756 428 C HN 2.015 nan 8.230 nan 0.000 0.485 429 V N 2.059 122.133 119.914 0.268 0.000 2.841 429 V HA 0.943 5.063 4.120 0.000 0.000 0.310 429 V C -0.237 175.988 176.094 0.219 0.000 1.090 429 V CA 0.457 62.897 62.300 0.233 0.000 0.930 429 V CB 1.954 33.922 31.823 0.243 0.000 1.014 429 V HN 1.966 nan 8.190 nan 0.000 0.425 430 A N 5.484 128.403 122.820 0.165 0.000 2.401 430 A HA 1.050 5.371 4.320 0.000 0.000 0.310 430 A C -1.499 176.131 177.584 0.078 0.000 1.075 430 A CA -0.433 51.605 52.037 0.002 0.000 0.746 430 A CB 1.683 20.685 19.000 0.003 0.000 1.277 430 A HN 1.895 nan 8.150 nan 0.000 0.425 431 Y N -1.424 118.895 120.300 0.031 0.000 2.604 431 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 431 Y C -1.153 174.755 175.900 0.015 0.000 1.158 431 Y CA -1.432 56.679 58.100 0.017 0.000 1.056 431 Y CB 0.413 38.882 38.460 0.016 0.000 1.330 431 Y HN 0.441 nan 8.280 nan 0.000 0.457 432 V N 2.883 122.905 119.914 0.179 0.000 2.583 432 V HA 0.299 4.419 4.120 0.000 0.000 0.287 432 V C -0.165 176.062 176.094 0.222 0.000 1.051 432 V CA -0.569 61.802 62.300 0.118 0.000 1.010 432 V CB 1.337 33.203 31.823 0.072 0.000 0.988 432 V HN 0.721 nan 8.190 nan 0.000 0.478 433 K N 4.649 125.157 120.400 0.181 0.000 2.425 433 K HA 0.473 4.793 4.320 0.000 0.000 0.259 433 K C -1.472 175.181 176.600 0.089 0.000 0.978 433 K CA -0.745 55.653 56.287 0.185 0.000 0.883 433 K CB 1.053 33.703 32.500 0.252 0.000 1.110 433 K HN 0.421 nan 8.250 nan 0.000 0.436 434 L N 3.178 124.428 121.223 0.045 0.000 2.292 434 L HA 0.397 4.737 4.340 0.000 0.000 0.284 434 L C -0.448 176.417 176.870 -0.008 0.000 1.065 434 L CA 0.262 55.115 54.840 0.023 0.000 0.806 434 L CB 1.800 43.866 42.059 0.011 0.000 1.175 434 L HN 0.602 nan 8.230 nan 0.000 0.431 435 T N 3.479 118.056 114.554 0.039 0.000 2.879 435 T HA 0.520 4.870 4.350 0.000 0.000 0.290 435 T C -0.631 174.135 174.700 0.109 0.000 0.993 435 T CA -0.654 61.483 62.100 0.063 0.000 0.975 435 T CB 1.441 70.380 68.868 0.118 0.000 0.981 435 T HN 0.430 nan 8.240 nan 0.000 0.439 436 Q N 2.362 122.224 119.800 0.103 0.000 2.322 436 Q HA 0.693 5.033 4.340 0.000 0.000 0.265 436 Q C -1.052 175.027 176.000 0.131 0.000 0.985 436 Q CA -0.870 54.965 55.803 0.053 0.000 0.849 436 Q CB 1.566 30.341 28.738 0.062 0.000 1.274 436 Q HN 0.722 nan 8.270 nan 0.000 0.449 437 F N -0.072 119.914 119.950 0.061 0.000 2.588 437 F HA 0.653 5.180 4.527 0.000 0.000 0.310 437 F C -1.806 174.001 175.800 0.012 0.000 1.082 437 F CA -1.399 56.630 58.000 0.047 0.000 0.929 437 F CB 0.953 39.990 39.000 0.062 0.000 1.254 437 F HN 0.291 nan 8.300 nan 0.000 0.455 438 L N 4.024 125.383 121.223 0.228 0.000 2.275 438 L HA 0.363 4.703 4.340 0.000 0.000 0.288 438 L C -0.032 176.984 176.870 0.242 0.000 1.046 438 L CA -0.488 54.413 54.840 0.101 0.000 0.805 438 L CB 0.911 42.992 42.059 0.036 0.000 1.193 438 L HN 0.688 nan 8.230 nan 0.000 0.426 439 D N 1.622 122.158 120.400 0.226 0.000 2.376 439 D HA 0.165 4.805 4.640 0.000 0.000 0.281 439 D C 1.274 177.650 176.300 0.128 0.000 1.215 439 D CA -0.273 53.881 54.000 0.258 0.000 1.062 439 D CB 0.595 41.602 40.800 0.346 0.000 1.124 439 D HN 0.348 nan 8.370 nan 0.000 0.550 440 R N -0.165 120.402 120.500 0.112 0.000 2.070 440 R HA -0.034 4.306 4.340 0.000 0.000 0.233 440 R C 0.859 177.191 176.300 0.052 0.000 1.137 440 R CA 0.916 57.057 56.100 0.067 0.000 0.945 440 R CB -0.174 30.162 30.300 0.060 0.000 0.845 440 R HN 0.386 nan 8.270 nan 0.000 0.430 441 N N 0.552 119.287 118.700 0.059 0.000 2.441 441 N HA 0.029 4.769 4.740 0.000 0.000 0.225 441 N C 0.292 175.812 175.510 0.017 0.000 1.208 441 N CA 0.785 53.858 53.050 0.038 0.000 0.847 441 N CB 0.593 39.107 38.487 0.046 0.000 1.121 441 N HN 0.325 nan 8.380 nan 0.000 0.479 442 G N 1.653 110.460 108.800 0.012 0.000 2.366 442 G HA2 -0.291 3.669 3.960 0.000 0.000 0.299 442 G HA3 -0.291 3.669 3.960 0.000 0.000 0.299 442 G C -0.366 174.503 174.900 -0.052 0.000 1.020 442 G CA 0.209 45.302 45.100 -0.012 0.000 1.026 442 G HN 0.662 nan 8.290 nan 0.000 0.512 443 E N -0.838 119.308 120.200 -0.090 0.000 2.212 443 E HA 0.756 5.106 4.350 0.000 0.000 0.268 443 E C 0.032 176.360 176.600 -0.454 0.000 0.902 443 E CA -0.708 55.553 56.400 -0.232 0.000 0.779 443 E CB 1.985 31.569 29.700 -0.194 0.000 1.172 443 E HN 0.754 nan 8.360 nan 0.000 0.409 444 A N 3.402 125.928 122.820 -0.490 0.000 2.310 444 A HA 0.507 4.827 4.320 0.000 0.000 0.299 444 A C -0.821 176.287 177.584 -0.793 0.000 1.147 444 A CA -0.489 51.245 52.037 -0.505 0.000 0.818 444 A CB 0.446 19.293 19.000 -0.256 0.000 1.096 444 A HN 0.673 nan 8.150 nan 0.000 0.495 445 H N 0.070 118.798 119.070 -0.570 0.000 2.985 445 H HA 0.600 5.156 4.556 0.000 0.000 0.360 445 H C -1.022 173.886 175.328 -0.702 0.000 1.221 445 H CA -0.557 55.063 56.048 -0.714 0.000 1.121 445 H CB 1.996 31.111 29.762 -1.078 0.000 1.854 445 H HN 0.568 nan 8.280 nan 0.000 0.551 446 T N 1.860 116.276 114.554 -0.230 0.000 2.848 446 T HA 0.402 4.752 4.350 0.000 0.000 0.285 446 T C 0.134 174.858 174.700 0.039 0.000 0.995 446 T CA -0.753 61.295 62.100 -0.087 0.000 0.970 446 T CB 1.882 70.731 68.868 -0.032 0.000 0.976 446 T HN 0.270 nan 8.240 nan 0.000 0.441 447 R N 2.069 122.655 120.500 0.143 0.000 2.604 447 R HA 0.536 4.876 4.340 0.000 0.000 0.287 447 R C -0.873 175.492 176.300 0.108 0.000 0.970 447 R CA -0.593 55.619 56.100 0.186 0.000 0.946 447 R CB 1.606 32.074 30.300 0.280 0.000 1.127 447 R HN 0.646 nan 8.270 nan 0.000 0.473 448 Q N 1.155 121.006 119.800 0.084 0.000 2.451 448 Q HA 0.477 4.817 4.340 0.000 0.000 0.281 448 Q C -1.810 174.223 176.000 0.056 0.000 1.099 448 Q CA -0.623 55.217 55.803 0.062 0.000 0.806 448 Q CB 2.299 31.064 28.738 0.045 0.000 1.419 448 Q HN 0.798 nan 8.270 nan 0.000 0.427 449 S N 1.369 117.099 115.700 0.049 0.000 2.552 449 S HA 0.424 4.894 4.470 0.000 0.000 0.272 449 S C -1.698 172.906 174.600 0.008 0.000 1.150 449 S CA -0.950 57.270 58.200 0.033 0.000 0.849 449 S CB 1.721 64.947 63.200 0.044 0.000 1.113 449 S HN 0.533 nan 8.310 nan 0.000 0.458 450 Q N 0.974 120.757 119.800 -0.027 0.000 2.290 450 Q HA 0.673 5.014 4.340 0.000 0.000 0.259 450 Q C -0.847 175.063 176.000 -0.151 0.000 0.941 450 Q CA -0.029 55.721 55.803 -0.089 0.000 0.912 450 Q CB 1.585 30.271 28.738 -0.087 0.000 1.244 450 Q HN 0.724 nan 8.270 nan 0.000 0.441 451 E N 0.651 120.651 120.200 -0.334 0.000 2.266 451 E HA 0.675 5.026 4.350 0.000 0.000 0.268 451 E C -1.183 175.070 176.600 -0.578 0.000 0.879 451 E CA -0.517 55.612 56.400 -0.452 0.000 0.762 451 E CB 1.584 30.952 29.700 -0.553 0.000 1.199 451 E HN 0.528 nan 8.360 nan 0.000 0.422 452 S N 2.271 117.810 115.700 -0.267 0.000 2.538 452 S HA 0.608 5.079 4.470 0.000 0.000 0.288 452 S C -0.774 173.824 174.600 -0.004 0.000 1.108 452 S CA -0.816 57.313 58.200 -0.119 0.000 0.971 452 S CB 1.534 64.714 63.200 -0.033 0.000 1.041 452 S HN 0.376 nan 8.310 nan 0.000 0.483 453 R N 1.011 121.570 120.500 0.098 0.000 2.673 453 R HA 0.678 5.018 4.340 0.000 0.000 0.281 453 R C -1.650 174.690 176.300 0.068 0.000 0.991 453 R CA -0.744 55.390 56.100 0.056 0.000 0.896 453 R CB 2.058 32.451 30.300 0.155 0.000 1.201 453 R HN 0.420 nan 8.270 nan 0.000 0.457 454 V N 2.311 122.161 119.914 -0.107 0.000 2.409 454 V HA 0.433 4.553 4.120 0.000 0.000 0.291 454 V C -1.026 174.941 176.094 -0.212 0.000 1.020 454 V CA -0.811 61.485 62.300 -0.007 0.000 0.848 454 V CB 1.139 33.015 31.823 0.088 0.000 0.990 454 V HN 0.633 nan 8.190 nan 0.000 0.430 455 W N 2.345 123.699 121.300 0.089 0.000 2.606 455 W HA 0.714 5.374 4.660 0.000 0.000 0.332 455 W C 0.339 177.079 176.519 0.368 0.000 1.052 455 W CA -0.497 56.943 57.345 0.157 0.000 1.223 455 W CB 1.878 31.305 29.460 -0.054 0.000 1.383 455 W HN 0.486 nan 8.180 nan 0.000 0.524 456 S N 2.290 118.383 115.700 0.656 0.000 2.647 456 S HA 0.311 4.781 4.470 0.000 0.000 0.300 456 S C -0.706 174.075 174.600 0.302 0.000 1.129 456 S CA -0.877 57.590 58.200 0.445 0.000 1.029 456 S CB 0.655 63.974 63.200 0.197 0.000 1.007 456 S HN 0.480 nan 8.310 nan 0.000 0.484 457 K N 4.228 124.527 120.400 -0.169 0.000 2.155 457 K HA 0.168 4.488 4.320 0.000 0.000 0.240 457 K C -0.434 176.016 176.600 -0.251 0.000 1.193 457 K CA -0.064 55.878 56.287 -0.575 0.000 1.104 457 K CB -0.137 31.619 32.500 -1.239 0.000 1.558 457 K HN 0.482 nan 8.250 nan 0.000 0.313 458 K N 2.664 123.005 120.400 -0.098 0.000 2.262 458 K HA -0.005 4.315 4.320 0.000 0.000 0.288 458 K C -0.339 176.217 176.600 -0.073 0.000 1.090 458 K CA -0.043 56.207 56.287 -0.061 0.000 0.918 458 K CB 0.675 33.166 32.500 -0.014 0.000 1.139 458 K HN 0.461 nan 8.250 nan 0.000 0.462 459 Q N 1.807 121.556 119.800 -0.085 0.000 2.459 459 Q HA -0.299 4.042 4.340 0.000 0.000 0.322 459 Q C 0.382 176.330 176.000 -0.087 0.000 1.427 459 Q CA 0.677 56.436 55.803 -0.073 0.000 0.861 459 Q CB -1.325 27.386 28.738 -0.045 0.000 1.137 459 Q HN 1.142 nan 8.270 nan 0.000 0.394 460 G N 0.352 109.072 108.800 -0.133 0.000 4.677 460 G HA2 -0.331 3.629 3.960 0.000 0.000 0.215 460 G HA3 -0.331 3.629 3.960 0.000 0.000 0.215 460 G C 0.027 174.816 174.900 -0.186 0.000 1.506 460 G CA 0.109 45.125 45.100 -0.140 0.000 1.016 460 G HN 0.466 nan 8.290 nan 0.000 0.653 461 R N -0.113 120.322 120.500 -0.109 0.000 2.560 461 R HA 0.462 4.802 4.340 0.000 0.000 0.270 461 R C -0.451 175.829 176.300 -0.033 0.000 1.074 461 R CA -0.467 55.602 56.100 -0.051 0.000 1.140 461 R CB 0.635 30.956 30.300 0.034 0.000 1.073 461 R HN 0.382 nan 8.270 nan 0.000 0.527 462 W N 1.417 122.765 121.300 0.080 0.000 2.316 462 W HA 0.348 5.008 4.660 0.000 0.000 0.321 462 W C -0.247 176.461 176.519 0.315 0.000 1.203 462 W CA -0.293 57.162 57.345 0.182 0.000 1.214 462 W CB 1.268 30.787 29.460 0.098 0.000 1.169 462 W HN 0.224 nan 8.180 nan 0.000 0.561 463 V N 0.970 121.275 119.914 0.651 0.000 2.888 463 V HA 0.439 4.559 4.120 0.000 0.000 0.309 463 V C -0.715 175.404 176.094 0.042 0.000 1.114 463 V CA -1.662 60.837 62.300 0.333 0.000 0.940 463 V CB 0.817 32.710 31.823 0.116 0.000 1.021 463 V HN 0.652 nan 8.190 nan 0.000 0.426 464 C N 4.543 123.545 119.300 -0.497 0.000 2.499 464 C HA 0.624 5.084 4.460 0.000 0.000 0.386 464 C C 1.602 176.353 174.990 -0.397 0.000 1.293 464 C CA 0.596 59.093 59.018 -0.869 0.000 1.884 464 C CB -0.023 27.027 27.740 -1.151 0.000 2.509 464 C HN 1.325 nan 8.230 nan 0.000 0.566 465 V N 2.592 122.348 119.914 -0.263 0.000 3.643 465 V HA 0.384 4.504 4.120 0.000 0.000 0.280 465 V C 0.130 176.208 176.094 -0.026 0.000 1.351 465 V CA 0.596 62.831 62.300 -0.108 0.000 1.073 465 V CB -1.117 30.687 31.823 -0.031 0.000 0.863 465 V HN 0.968 nan 8.190 nan 0.000 0.436 466 H N -0.986 117.964 119.070 -0.200 0.000 3.140 466 H HA 0.690 5.246 4.556 0.000 0.000 0.336 466 H C -1.863 173.394 175.328 -0.118 0.000 1.142 466 H CA 0.078 56.047 56.048 -0.131 0.000 1.308 466 H CB 2.034 31.750 29.762 -0.075 0.000 1.970 466 H HN 0.126 nan 8.280 nan 0.000 0.521 467 V N 5.527 124.996 119.914 -0.742 0.000 2.760 467 V HA 0.441 4.561 4.120 0.000 0.000 0.309 467 V C -1.654 174.204 176.094 -0.393 0.000 1.077 467 V CA -0.376 61.666 62.300 -0.429 0.000 0.910 467 V CB 1.890 33.595 31.823 -0.197 0.000 1.008 467 V HN 1.010 nan 8.190 nan 0.000 0.424 468 H N 6.055 124.996 119.070 -0.214 0.000 2.727 468 H HA 0.632 5.188 4.556 0.000 0.000 0.330 468 H C -0.512 174.800 175.328 -0.027 0.000 0.986 468 H CA -0.776 55.259 56.048 -0.022 0.000 1.251 468 H CB 1.074 30.898 29.762 0.104 0.000 1.493 468 H HN 0.681 nan 8.280 nan 0.000 0.515 469 R N 2.981 123.652 120.500 0.286 0.000 2.637 469 R HA 0.422 4.762 4.340 0.000 0.000 0.291 469 R C -1.253 175.153 176.300 0.177 0.000 0.963 469 R CA -0.528 55.663 56.100 0.152 0.000 0.901 469 R CB 1.877 32.230 30.300 0.089 0.000 1.160 469 R HN 0.782 nan 8.270 nan 0.000 0.457 470 S N 0.935 116.683 115.700 0.080 0.000 2.607 470 S HA 0.619 5.090 4.470 0.000 0.000 0.273 470 S C -0.818 173.797 174.600 0.025 0.000 1.148 470 S CA -0.384 57.851 58.200 0.058 0.000 0.833 470 S CB 1.831 65.053 63.200 0.036 0.000 1.130 470 S HN 0.765 nan 8.310 nan 0.000 0.470 471 T N 0.000 114.568 114.554 0.023 0.000 3.816 471 T HA 0.000 4.350 4.350 0.000 0.000 0.228 471 T CA 0.000 62.111 62.100 0.018 0.000 1.349 471 T CB 0.000 68.874 68.868 0.009 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658