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 3fdw_1_A DATA FIRST_RESID 354 DATA SEQUENCE IFVTGRIAFS LKYEQQTQSL VVHVKECHQL AYADEAKKRS NPYVKTYLLP DATA SEQUENCE DKSRQGKRKT SIKRDTVNPL YDETLRYEIP ESLLAQRTLQ FSVWHHGRFG DATA SEQUENCE RNTFLGEAEI QMDSWKLDKK LDHCLPLHGK 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 354 I HA 0.000 nan 4.170 nan 0.000 0.288 354 I C 0.000 176.191 176.117 0.123 0.000 1.063 354 I CA 0.000 61.358 61.300 0.097 0.000 1.566 354 I CB 0.000 38.030 38.000 0.050 0.000 1.214 355 F N 7.161 127.106 119.950 -0.008 0.000 2.404 355 F HA 0.507 5.035 4.527 0.002 0.000 0.359 355 F C 0.053 175.824 175.800 -0.049 0.000 1.134 355 F CA -0.357 57.633 58.000 -0.017 0.000 1.160 355 F CB 0.660 39.648 39.000 -0.019 0.000 1.186 355 F HN 0.080 nan 8.300 nan 0.000 0.526 356 V N 5.622 125.360 119.914 -0.293 0.000 2.585 356 V HA 0.228 4.348 4.120 0.001 0.000 0.296 356 V C 0.397 176.376 176.094 -0.192 0.000 1.035 356 V CA 0.436 62.600 62.300 -0.227 0.000 1.084 356 V CB 0.913 32.593 31.823 -0.238 0.000 0.953 356 V HN 0.901 nan 8.190 nan 0.000 0.483 357 T N 1.426 115.917 114.554 -0.105 0.000 2.865 357 T HA 0.890 5.241 4.350 0.001 0.000 0.294 357 T C -0.035 174.605 174.700 -0.099 0.000 1.119 357 T CA -0.013 62.049 62.100 -0.062 0.000 1.007 357 T CB 1.883 70.743 68.868 -0.014 0.000 1.225 357 T HN 1.873 nan 8.240 nan 0.000 0.515 358 G N 0.822 109.578 108.800 -0.073 0.000 2.610 358 G HA2 0.169 4.130 3.960 0.001 0.000 0.304 358 G HA3 0.169 4.130 3.960 0.001 0.000 0.304 358 G C -1.226 173.661 174.900 -0.021 0.000 1.309 358 G CA -0.706 44.358 45.100 -0.059 0.000 0.906 358 G HN 0.916 nan 8.290 nan 0.000 0.521 359 R N -1.316 119.197 120.500 0.021 0.000 2.774 359 R HA 0.739 5.079 4.340 0.001 0.000 0.272 359 R C -0.823 175.500 176.300 0.039 0.000 1.000 359 R CA -0.878 55.245 56.100 0.037 0.000 0.906 359 R CB 2.472 32.808 30.300 0.060 0.000 1.227 359 R HN 0.723 nan 8.270 nan 0.000 0.468 360 I N 0.956 121.543 120.570 0.028 0.000 2.465 360 I HA 0.584 4.755 4.170 0.001 0.000 0.291 360 I C -1.004 175.144 176.117 0.053 0.000 1.014 360 I CA -0.528 60.787 61.300 0.024 0.000 1.093 360 I CB 1.640 39.600 38.000 -0.066 0.000 1.267 360 I HN 0.807 nan 8.210 nan 0.000 0.431 361 A N 7.304 130.153 122.820 0.048 0.000 2.317 361 A HA 0.866 5.187 4.320 0.001 0.000 0.327 361 A C -1.042 176.586 177.584 0.074 0.000 1.178 361 A CA -0.318 51.711 52.037 -0.014 0.000 0.817 361 A CB 0.588 19.571 19.000 -0.028 0.000 1.189 361 A HN 0.738 nan 8.150 nan 0.000 0.489 362 F N -0.262 119.653 119.950 -0.058 0.000 2.773 362 F HA 0.751 5.278 4.527 0.001 0.000 0.314 362 F C -0.328 175.562 175.800 0.150 0.000 1.160 362 F CA -0.485 57.505 58.000 -0.015 0.000 0.920 362 F CB 0.982 39.877 39.000 -0.175 0.000 1.323 362 F HN 0.683 nan 8.300 nan 0.000 0.457 363 S N 1.160 117.093 115.700 0.389 0.000 2.568 363 S HA 0.902 5.373 4.470 0.001 0.000 0.293 363 S C -1.595 173.285 174.600 0.466 0.000 1.089 363 S CA -0.809 57.609 58.200 0.365 0.000 0.945 363 S CB 2.032 65.388 63.200 0.259 0.000 1.077 363 S HN 0.879 nan 8.310 nan 0.000 0.485 364 L N 1.083 122.569 121.223 0.438 0.000 2.410 364 L HA 0.858 5.199 4.340 0.001 0.000 0.270 364 L C -0.079 177.066 176.870 0.458 0.000 0.983 364 L CA -0.564 54.454 54.840 0.297 0.000 0.822 364 L CB 2.009 44.000 42.059 -0.114 0.000 1.285 364 L HN 1.022 nan 8.230 nan 0.000 0.409 365 K N 1.938 122.570 120.400 0.387 0.000 2.469 365 K HA 0.603 4.924 4.320 0.001 0.000 0.254 365 K C -1.986 174.906 176.600 0.486 0.000 0.939 365 K CA -0.633 55.931 56.287 0.462 0.000 0.812 365 K CB 2.018 34.682 32.500 0.274 0.000 1.301 365 K HN 0.505 nan 8.250 nan 0.000 0.433 366 Y N 1.969 122.512 120.300 0.404 0.000 2.356 366 Y HA 0.361 4.912 4.550 0.001 0.000 0.334 366 Y C -0.249 175.754 175.900 0.171 0.000 0.958 366 Y CA -0.617 57.655 58.100 0.288 0.000 1.196 366 Y CB 1.153 39.807 38.460 0.323 0.000 1.137 366 Y HN 0.745 nan 8.280 nan 0.000 0.485 367 E N 4.965 125.054 120.200 -0.186 0.000 2.152 367 E HA 0.041 4.392 4.350 0.001 0.000 0.285 367 E C 0.282 176.707 176.600 -0.292 0.000 1.043 367 E CA -0.217 56.094 56.400 -0.148 0.000 0.839 367 E CB 1.373 31.014 29.700 -0.100 0.000 1.069 367 E HN 0.769 nan 8.360 nan 0.000 0.399 368 Q N 2.114 121.877 119.800 -0.062 0.000 2.119 368 Q HA -0.198 4.143 4.340 0.001 0.000 0.201 368 Q C 2.587 178.570 176.000 -0.028 0.000 0.972 368 Q CA 2.018 57.818 55.803 -0.005 0.000 0.847 368 Q CB -0.136 28.656 28.738 0.090 0.000 0.903 368 Q HN 0.723 nan 8.270 nan 0.000 0.433 369 Q N -0.388 119.399 119.800 -0.021 0.000 2.449 369 Q HA -0.071 4.269 4.340 0.001 0.000 0.214 369 Q C 1.613 177.595 176.000 -0.030 0.000 0.986 369 Q CA 1.885 57.680 55.803 -0.014 0.000 0.893 369 Q CB -1.069 27.665 28.738 -0.007 0.000 0.940 369 Q HN 0.644 nan 8.270 nan 0.000 0.477 370 T N -3.070 111.445 114.554 -0.065 0.000 3.186 370 T HA 0.349 4.700 4.350 0.001 0.000 0.292 370 T C 0.649 175.289 174.700 -0.100 0.000 0.915 370 T CA 0.536 62.595 62.100 -0.068 0.000 0.902 370 T CB 0.452 69.283 68.868 -0.062 0.000 1.192 370 T HN 0.141 nan 8.240 nan 0.000 0.563 371 Q N 1.521 121.230 119.800 -0.152 0.000 2.457 371 Q HA -0.138 4.203 4.340 0.001 0.000 0.283 371 Q C 0.055 175.890 176.000 -0.275 0.000 1.234 371 Q CA 1.179 56.873 55.803 -0.181 0.000 0.877 371 Q CB -2.561 26.176 28.738 -0.001 0.000 1.250 371 Q HN 1.130 nan 8.270 nan 0.000 0.481 372 S N -1.572 113.855 115.700 -0.456 0.000 2.547 372 S HA 0.675 5.146 4.470 0.001 0.000 0.281 372 S C -0.491 173.973 174.600 -0.228 0.000 1.118 372 S CA -1.218 56.842 58.200 -0.233 0.000 0.947 372 S CB 2.294 65.444 63.200 -0.084 0.000 1.053 372 S HN 0.186 nan 8.310 nan 0.000 0.482 373 L N 3.428 124.697 121.223 0.077 0.000 2.418 373 L HA 0.482 4.823 4.340 0.001 0.000 0.274 373 L C -0.851 176.100 176.870 0.135 0.000 1.135 373 L CA 0.198 55.167 54.840 0.215 0.000 0.870 373 L CB 0.514 42.730 42.059 0.263 0.000 1.154 373 L HN 0.637 nan 8.230 nan 0.000 0.462 374 V N 6.547 126.538 119.914 0.129 0.000 2.328 374 V HA 0.318 4.439 4.120 0.001 0.000 0.278 374 V C -0.148 176.039 176.094 0.154 0.000 1.021 374 V CA -0.692 61.676 62.300 0.113 0.000 0.838 374 V CB 1.322 33.205 31.823 0.101 0.000 0.999 374 V HN 0.493 nan 8.190 nan 0.000 0.447 375 V N 4.767 124.765 119.914 0.140 0.000 2.318 375 V HA 0.273 4.394 4.120 0.001 0.000 0.271 375 V C -0.157 176.077 176.094 0.233 0.000 1.030 375 V CA -0.581 61.829 62.300 0.184 0.000 0.844 375 V CB 0.711 32.599 31.823 0.108 0.000 1.015 375 V HN 0.905 nan 8.190 nan 0.000 0.460 376 H N 4.345 123.532 119.070 0.195 0.000 2.705 376 H HA 0.479 5.036 4.556 0.001 0.000 0.291 376 H C -0.516 174.943 175.328 0.219 0.000 1.085 376 H CA -0.322 55.828 56.048 0.169 0.000 1.357 376 H CB 1.223 31.072 29.762 0.146 0.000 1.419 376 H HN 0.418 nan 8.280 nan 0.000 0.462 377 V N 7.463 127.269 119.914 -0.180 0.000 2.408 377 V HA 0.069 4.190 4.120 0.001 0.000 0.267 377 V C 0.940 176.903 176.094 -0.218 0.000 1.047 377 V CA -0.102 62.133 62.300 -0.108 0.000 0.937 377 V CB 0.950 32.706 31.823 -0.111 0.000 0.999 377 V HN 0.888 nan 8.190 nan 0.000 0.472 378 K N 3.284 123.656 120.400 -0.047 0.000 2.078 378 K HA 0.218 4.539 4.320 0.001 0.000 0.203 378 K C 0.552 177.235 176.600 0.139 0.000 1.043 378 K CA 0.649 56.946 56.287 0.016 0.000 0.960 378 K CB 0.452 32.996 32.500 0.073 0.000 0.761 378 K HN 0.803 nan 8.250 nan 0.000 0.448 379 E N -0.712 119.601 120.200 0.188 0.000 2.470 379 E HA 0.149 4.500 4.350 0.001 0.000 0.287 379 E C -1.783 174.919 176.600 0.170 0.000 1.126 379 E CA -0.772 55.733 56.400 0.174 0.000 0.902 379 E CB 0.869 30.611 29.700 0.070 0.000 1.196 379 E HN 0.093 nan 8.360 nan 0.000 0.430 380 C N 1.880 121.282 119.300 0.169 0.000 2.470 380 C HA 0.711 5.171 4.460 0.001 0.000 0.341 380 C C -0.628 174.438 174.990 0.127 0.000 1.190 380 C CA -0.374 58.720 59.018 0.127 0.000 1.904 380 C CB 0.867 28.679 27.740 0.120 0.000 2.354 380 C HN 0.743 nan 8.230 nan 0.000 0.509 381 H N 0.361 119.423 119.070 -0.013 0.000 2.667 381 H HA 0.357 4.914 4.556 0.001 0.000 0.353 381 H C -0.428 174.871 175.328 -0.048 0.000 1.072 381 H CA 0.046 56.076 56.048 -0.029 0.000 1.214 381 H CB 0.732 30.479 29.762 -0.024 0.000 1.600 381 H HN 0.744 nan 8.280 nan 0.000 0.527 382 Q N 3.149 122.651 119.800 -0.496 0.000 2.463 382 Q HA -0.188 4.153 4.340 0.001 0.000 0.299 382 Q C -0.535 175.313 176.000 -0.254 0.000 1.353 382 Q CA 0.414 55.965 55.803 -0.420 0.000 0.828 382 Q CB -1.041 27.428 28.738 -0.449 0.000 1.157 382 Q HN 0.599 nan 8.270 nan 0.000 0.436 383 L N 0.030 121.129 121.223 -0.205 0.000 2.482 383 L HA 0.266 4.607 4.340 0.001 0.000 0.273 383 L C 1.120 177.839 176.870 -0.251 0.000 1.228 383 L CA 0.399 55.132 54.840 -0.178 0.000 0.827 383 L CB 0.147 42.135 42.059 -0.118 0.000 1.099 383 L HN 0.365 nan 8.230 nan 0.000 0.494 384 A N 1.552 124.249 122.820 -0.204 0.000 2.366 384 A HA 0.267 4.588 4.320 0.001 0.000 0.249 384 A C -0.900 176.562 177.584 -0.203 0.000 1.084 384 A CA -0.182 51.729 52.037 -0.210 0.000 0.794 384 A CB -0.034 18.915 19.000 -0.085 0.000 1.034 384 A HN 0.442 nan 8.150 nan 0.000 0.491 385 Y N 0.683 120.951 120.300 -0.054 0.000 2.393 385 Y HA 0.359 4.910 4.550 0.001 0.000 0.338 385 Y C 1.387 177.214 175.900 -0.122 0.000 1.029 385 Y CA 0.172 58.224 58.100 -0.079 0.000 1.239 385 Y CB 0.721 39.144 38.460 -0.062 0.000 1.170 385 Y HN 0.719 nan 8.280 nan 0.000 0.515 386 A N 1.860 124.631 122.820 -0.082 0.000 1.968 386 A HA -0.104 4.217 4.320 0.001 0.000 0.217 386 A C 0.787 178.248 177.584 -0.205 0.000 1.169 386 A CA 1.394 53.270 52.037 -0.269 0.000 0.638 386 A CB -0.064 18.429 19.000 -0.845 0.000 0.812 386 A HN 0.666 nan 8.150 nan 0.000 0.446 387 D N -0.737 119.563 120.400 -0.167 0.000 2.458 387 D HA 0.285 4.926 4.640 0.001 0.000 0.258 387 D C 0.664 176.919 176.300 -0.074 0.000 1.134 387 D CA -0.240 53.707 54.000 -0.088 0.000 0.915 387 D CB 1.111 41.870 40.800 -0.068 0.000 1.028 387 D HN 0.231 nan 8.370 nan 0.000 0.508 388 E N 3.014 123.195 120.200 -0.032 0.000 2.077 388 E HA -0.146 4.205 4.350 0.001 0.000 0.193 388 E C 1.783 178.313 176.600 -0.117 0.000 0.989 388 E CA 1.632 58.002 56.400 -0.051 0.000 0.800 388 E CB 0.014 29.728 29.700 0.023 0.000 0.746 388 E HN 0.496 nan 8.360 nan 0.000 0.452 389 A N 0.730 123.507 122.820 -0.072 0.000 1.873 389 A HA -0.327 3.994 4.320 0.001 0.000 0.219 389 A C 2.425 179.940 177.584 -0.114 0.000 1.269 389 A CA 3.576 55.571 52.037 -0.071 0.000 0.671 389 A CB -1.595 17.379 19.000 -0.043 0.000 0.842 389 A HN 0.394 nan 8.150 nan 0.000 0.460 390 K N -1.846 118.484 120.400 -0.118 0.000 2.458 390 K HA 0.458 4.779 4.320 0.001 0.000 0.194 390 K C 1.058 177.516 176.600 -0.237 0.000 1.024 390 K CA 1.960 58.167 56.287 -0.133 0.000 1.108 390 K CB -1.618 30.837 32.500 -0.076 0.000 0.846 390 K HN 1.967 nan 8.250 nan 0.000 0.518 391 K N 0.094 120.245 120.400 -0.414 0.000 3.239 391 K HA -0.162 4.158 4.320 0.001 0.000 0.270 391 K C -0.109 176.156 176.600 -0.560 0.000 1.049 391 K CA 1.570 57.298 56.287 -0.932 0.000 0.769 391 K CB -2.855 29.206 32.500 -0.733 0.000 1.305 391 K HN 0.934 nan 8.250 nan 0.000 0.469 392 R N -0.116 120.266 120.500 -0.196 0.000 2.621 392 R HA 0.722 5.063 4.340 0.001 0.000 0.284 392 R C -0.997 175.372 176.300 0.114 0.000 0.998 392 R CA -0.047 56.073 56.100 0.033 0.000 0.895 392 R CB 1.927 32.239 30.300 0.021 0.000 1.195 392 R HN 0.380 nan 8.270 nan 0.000 0.450 393 S N 2.018 117.839 115.700 0.201 0.000 2.549 393 S HA 0.475 4.945 4.470 0.001 0.000 0.280 393 S C -1.330 173.486 174.600 0.361 0.000 1.109 393 S CA -0.925 57.443 58.200 0.280 0.000 0.905 393 S CB 1.613 64.923 63.200 0.182 0.000 1.081 393 S HN 0.599 nan 8.310 nan 0.000 0.477 394 N N 3.219 122.231 118.700 0.519 0.000 2.851 394 N HA 0.324 5.065 4.740 0.001 0.000 0.248 394 N C -2.964 172.721 175.510 0.292 0.000 1.221 394 N CA -1.116 52.096 53.050 0.269 0.000 0.847 394 N CB 1.433 40.003 38.487 0.137 0.000 1.150 394 N HN 0.339 nan 8.380 nan 0.000 0.507 395 P HA 0.274 nan 4.420 nan 0.000 0.288 395 P C -1.092 176.472 177.300 0.439 0.000 1.267 395 P CA -0.292 62.987 63.100 0.300 0.000 0.815 395 P CB 0.836 32.672 31.700 0.226 0.000 0.989 396 Y N -0.273 120.182 120.300 0.259 0.000 2.576 396 Y HA 0.723 5.274 4.550 0.001 0.000 0.346 396 Y C -1.213 174.736 175.900 0.083 0.000 1.018 396 Y CA -1.569 56.630 58.100 0.165 0.000 1.050 396 Y CB 0.880 39.390 38.460 0.085 0.000 1.280 396 Y HN 0.038 nan 8.280 nan 0.000 0.474 397 V N 2.701 122.568 119.914 -0.078 0.000 2.547 397 V HA 0.475 4.596 4.120 0.001 0.000 0.299 397 V C -0.455 175.660 176.094 0.035 0.000 1.040 397 V CA -0.875 61.364 62.300 -0.101 0.000 0.913 397 V CB 1.443 33.122 31.823 -0.240 0.000 0.992 397 V HN 0.852 nan 8.190 nan 0.000 0.449 398 K N 2.544 122.987 120.400 0.071 0.000 2.375 398 K HA 0.788 5.109 4.320 0.001 0.000 0.249 398 K C -0.675 175.845 176.600 -0.133 0.000 0.942 398 K CA -0.428 55.850 56.287 -0.016 0.000 0.806 398 K CB 2.345 34.841 32.500 -0.006 0.000 1.227 398 K HN 0.802 nan 8.250 nan 0.000 0.430 399 T N -0.195 114.190 114.554 -0.281 0.000 2.887 399 T HA 0.514 4.864 4.350 0.001 0.000 0.288 399 T C -1.080 173.376 174.700 -0.407 0.000 1.021 399 T CA -0.611 61.276 62.100 -0.354 0.000 1.000 399 T CB 0.629 69.292 68.868 -0.341 0.000 1.034 399 T HN 0.445 nan 8.240 nan 0.000 0.467 400 Y N 0.528 120.768 120.300 -0.099 0.000 2.499 400 Y HA 0.521 5.072 4.550 0.001 0.000 0.347 400 Y C -0.049 175.676 175.900 -0.292 0.000 0.987 400 Y CA -1.582 56.459 58.100 -0.097 0.000 1.044 400 Y CB 2.013 40.432 38.460 -0.068 0.000 1.245 400 Y HN 0.586 nan 8.280 nan 0.000 0.461 401 L N 4.540 125.599 121.223 -0.273 0.000 2.358 401 L HA 0.276 4.617 4.340 0.001 0.000 0.274 401 L C -0.512 176.256 176.870 -0.170 0.000 1.136 401 L CA -0.197 54.424 54.840 -0.365 0.000 0.970 401 L CB -0.277 41.410 42.059 -0.619 0.000 1.314 401 L HN 0.495 nan 8.230 nan 0.000 0.427 402 L N 5.424 126.579 121.223 -0.112 0.000 2.543 402 L HA 0.022 4.363 4.340 0.001 0.000 0.285 402 L C -1.253 175.558 176.870 -0.098 0.000 1.236 402 L CA -0.723 54.058 54.840 -0.097 0.000 0.871 402 L CB 0.199 42.211 42.059 -0.078 0.000 1.121 402 L HN 0.395 nan 8.230 nan 0.000 0.501 403 P HA 0.051 nan 4.420 nan 0.000 0.269 403 P C -0.347 176.879 177.300 -0.124 0.000 1.478 403 P CA -0.137 62.900 63.100 -0.104 0.000 1.045 403 P CB 0.212 31.864 31.700 -0.080 0.000 1.512 404 D N 1.428 121.764 120.400 -0.107 0.000 2.383 404 D HA 0.061 4.702 4.640 0.001 0.000 0.245 404 D C 0.522 176.723 176.300 -0.164 0.000 1.263 404 D CA 0.112 54.057 54.000 -0.092 0.000 0.936 404 D CB 0.421 41.200 40.800 -0.035 0.000 1.053 404 D HN 0.005 nan 8.370 nan 0.000 0.507 405 K N 1.443 121.656 120.400 -0.312 0.000 2.440 405 K HA 0.099 4.420 4.320 0.001 0.000 0.206 405 K C 0.720 177.139 176.600 -0.302 0.000 1.025 405 K CA -0.364 55.497 56.287 -0.710 0.000 1.135 405 K CB 0.371 32.433 32.500 -0.730 0.000 0.856 405 K HN 0.374 nan 8.250 nan 0.000 0.502 406 S N 0.190 115.839 115.700 -0.085 0.000 2.580 406 S HA 0.125 4.596 4.470 0.001 0.000 0.266 406 S C 1.649 176.319 174.600 0.116 0.000 1.354 406 S CA -0.080 58.125 58.200 0.009 0.000 1.008 406 S CB 1.243 64.453 63.200 0.016 0.000 0.898 406 S HN 0.395 nan 8.310 nan 0.000 0.555 407 R N 1.392 121.943 120.500 0.086 0.000 2.082 407 R HA -0.086 4.254 4.340 0.001 0.000 0.234 407 R C 2.339 178.693 176.300 0.090 0.000 1.136 407 R CA 1.909 58.065 56.100 0.094 0.000 0.935 407 R CB -1.994 28.329 30.300 0.039 0.000 0.842 407 R HN 0.944 nan 8.270 nan 0.000 0.430 408 Q N 1.227 121.065 119.800 0.063 0.000 2.431 408 Q HA 0.081 4.422 4.340 0.001 0.000 0.210 408 Q C 1.453 177.515 176.000 0.104 0.000 0.958 408 Q CA 1.040 56.875 55.803 0.054 0.000 0.957 408 Q CB -0.263 28.491 28.738 0.028 0.000 1.007 408 Q HN 0.544 nan 8.270 nan 0.000 0.511 409 G N 0.883 109.780 108.800 0.163 0.000 2.985 409 G HA2 -0.039 3.922 3.960 0.001 0.000 0.209 409 G HA3 -0.039 3.922 3.960 0.001 0.000 0.209 409 G C 0.195 175.319 174.900 0.374 0.000 1.165 409 G CA -0.283 44.974 45.100 0.263 0.000 0.776 409 G HN 0.323 nan 8.290 nan 0.000 0.541 410 K N 0.626 121.150 120.400 0.208 0.000 2.138 410 K HA 0.550 4.870 4.320 0.001 0.000 0.263 410 K C -0.166 176.372 176.600 -0.102 0.000 0.965 410 K CA -0.765 55.522 56.287 -0.001 0.000 0.868 410 K CB 0.911 33.403 32.500 -0.014 0.000 1.083 410 K HN -0.115 nan 8.250 nan 0.000 0.443 411 R N 2.484 122.866 120.500 -0.197 0.000 2.854 411 R HA 0.503 4.844 4.340 0.001 0.000 0.271 411 R C -1.054 175.138 176.300 -0.180 0.000 0.994 411 R CA -0.952 55.010 56.100 -0.230 0.000 0.945 411 R CB 1.831 31.912 30.300 -0.365 0.000 1.194 411 R HN 0.917 nan 8.270 nan 0.000 0.476 412 K N -1.530 118.787 120.400 -0.138 0.000 2.562 412 K HA 0.329 4.649 4.320 0.001 0.000 0.267 412 K C -0.482 176.071 176.600 -0.078 0.000 0.938 412 K CA -0.820 55.425 56.287 -0.070 0.000 0.840 412 K CB 1.605 34.089 32.500 -0.027 0.000 1.390 412 K HN 0.620 nan 8.250 nan 0.000 0.428 413 T N -0.982 113.528 114.554 -0.073 0.000 2.788 413 T HA 0.269 4.619 4.350 0.001 0.000 0.280 413 T C 0.763 175.462 174.700 -0.001 0.000 0.984 413 T CA -0.237 61.810 62.100 -0.088 0.000 0.972 413 T CB 0.860 69.529 68.868 -0.331 0.000 1.039 413 T HN 0.745 nan 8.240 nan 0.000 0.530 414 S N 0.068 115.804 115.700 0.060 0.000 2.626 414 S HA 0.444 4.915 4.470 0.001 0.000 0.257 414 S C 0.075 174.781 174.600 0.178 0.000 1.288 414 S CA -0.965 57.268 58.200 0.055 0.000 0.980 414 S CB -0.342 62.900 63.200 0.070 0.000 0.975 414 S HN 0.677 nan 8.310 nan 0.000 0.577 415 I N 1.000 121.632 120.570 0.103 0.000 2.377 415 I HA 0.382 4.553 4.170 0.001 0.000 0.293 415 I C 0.047 176.256 176.117 0.154 0.000 0.987 415 I CA -0.875 60.533 61.300 0.180 0.000 1.185 415 I CB 1.355 39.375 38.000 0.033 0.000 1.341 415 I HN 0.429 nan 8.210 nan 0.000 0.455 416 K N 5.485 125.991 120.400 0.176 0.000 2.110 416 K HA 0.474 4.795 4.320 0.001 0.000 0.263 416 K C -0.446 176.206 176.600 0.087 0.000 0.975 416 K CA -0.757 55.568 56.287 0.065 0.000 0.895 416 K CB 1.847 34.318 32.500 -0.048 0.000 1.060 416 K HN 0.539 nan 8.250 nan 0.000 0.448 417 R N 1.291 121.826 120.500 0.059 0.000 2.346 417 R HA 0.047 4.388 4.340 0.001 0.000 0.311 417 R C -0.788 175.555 176.300 0.071 0.000 0.983 417 R CA 0.014 56.157 56.100 0.073 0.000 0.880 417 R CB 0.436 30.767 30.300 0.051 0.000 1.100 417 R HN 0.679 nan 8.270 nan 0.000 0.453 418 D N 1.807 122.267 120.400 0.100 0.000 2.812 418 D HA -0.192 4.449 4.640 0.001 0.000 0.237 418 D C -1.659 174.689 176.300 0.080 0.000 1.162 418 D CA 1.903 55.959 54.000 0.093 0.000 0.740 418 D CB -0.491 40.345 40.800 0.060 0.000 1.000 418 D HN 0.584 nan 8.370 nan 0.000 0.416 419 T N -1.309 113.301 114.554 0.093 0.000 2.942 419 T HA 0.466 4.816 4.350 0.001 0.000 0.327 419 T C 0.642 175.381 174.700 0.065 0.000 1.360 419 T CA -0.194 61.946 62.100 0.067 0.000 1.055 419 T CB 1.244 70.123 68.868 0.018 0.000 1.261 419 T HN 0.441 nan 8.240 nan 0.000 0.485 420 V N 1.158 121.092 119.914 0.033 0.000 3.578 420 V HA 0.551 4.672 4.120 0.001 0.000 0.290 420 V C 0.391 176.446 176.094 -0.065 0.000 1.376 420 V CA 0.021 62.297 62.300 -0.039 0.000 1.083 420 V CB -0.236 31.495 31.823 -0.154 0.000 0.911 420 V HN 0.735 nan 8.190 nan 0.000 0.433 421 N N 2.627 121.307 118.700 -0.033 0.000 2.735 421 N HA 0.329 5.070 4.740 0.001 0.000 0.312 421 N C -2.859 172.625 175.510 -0.043 0.000 1.843 421 N CA -0.815 52.229 53.050 -0.009 0.000 0.945 421 N CB 0.967 39.475 38.487 0.034 0.000 1.299 421 N HN 0.447 nan 8.380 nan 0.000 0.489 422 P HA 0.043 nan 4.420 nan 0.000 0.268 422 P C -0.294 176.780 177.300 -0.376 0.000 1.204 422 P CA -0.375 62.544 63.100 -0.303 0.000 0.768 422 P CB 1.244 32.678 31.700 -0.442 0.000 0.842 423 L N 4.306 125.293 121.223 -0.394 0.000 2.319 423 L HA 0.330 4.671 4.340 0.001 0.000 0.281 423 L C -0.107 176.573 176.870 -0.318 0.000 1.005 423 L CA -0.398 54.299 54.840 -0.237 0.000 0.828 423 L CB 0.990 42.990 42.059 -0.098 0.000 1.227 423 L HN 0.216 nan 8.230 nan 0.000 0.415 424 Y N 0.711 121.014 120.300 0.005 0.000 2.382 424 Y HA 0.212 4.763 4.550 0.002 0.000 0.292 424 Y C 0.609 176.502 175.900 -0.013 0.000 1.151 424 Y CA -0.033 58.065 58.100 -0.004 0.000 1.198 424 Y CB 0.169 38.617 38.460 -0.021 0.000 1.195 424 Y HN 0.544 nan 8.280 nan 0.000 0.530 425 D N 2.357 122.826 120.400 0.114 0.000 2.802 425 D HA -0.191 4.450 4.640 0.001 0.000 0.229 425 D C -0.771 175.587 176.300 0.097 0.000 1.203 425 D CA 0.943 54.967 54.000 0.041 0.000 0.712 425 D CB -0.990 39.944 40.800 0.222 0.000 0.973 425 D HN 0.549 nan 8.370 nan 0.000 0.407 426 E N -0.343 119.813 120.200 -0.074 0.000 2.248 426 E HA 0.397 4.748 4.350 0.001 0.000 0.267 426 E C -0.323 176.295 176.600 0.030 0.000 0.877 426 E CA -0.686 55.742 56.400 0.046 0.000 0.759 426 E CB 1.605 31.331 29.700 0.044 0.000 1.182 426 E HN -0.094 nan 8.360 nan 0.000 0.418 427 T N 3.304 117.957 114.554 0.164 0.000 2.799 427 T HA 0.401 4.752 4.350 0.001 0.000 0.286 427 T C -0.050 174.671 174.700 0.036 0.000 0.973 427 T CA -0.487 61.717 62.100 0.173 0.000 1.035 427 T CB 0.352 69.334 68.868 0.189 0.000 0.932 427 T HN 0.185 nan 8.240 nan 0.000 0.469 428 L N 3.224 124.445 121.223 -0.003 0.000 2.334 428 L HA 0.697 5.038 4.340 0.001 0.000 0.276 428 L C 0.189 176.978 176.870 -0.135 0.000 1.014 428 L CA -1.014 53.756 54.840 -0.117 0.000 0.815 428 L CB 1.946 43.911 42.059 -0.157 0.000 1.268 428 L HN 0.481 nan 8.230 nan 0.000 0.428 429 R N 1.850 122.200 120.500 -0.252 0.000 2.538 429 R HA 0.415 4.756 4.340 0.001 0.000 0.292 429 R C -2.026 174.105 176.300 -0.282 0.000 1.008 429 R CA -0.557 55.443 56.100 -0.168 0.000 0.896 429 R CB 1.599 31.848 30.300 -0.085 0.000 1.187 429 R HN 0.485 nan 8.270 nan 0.000 0.440 430 Y N 2.485 122.772 120.300 -0.020 0.000 2.402 430 Y HA 0.153 4.704 4.550 0.001 0.000 0.332 430 Y C -0.046 175.856 175.900 0.003 0.000 0.960 430 Y CA -0.718 57.376 58.100 -0.010 0.000 1.228 430 Y CB 1.628 40.082 38.460 -0.010 0.000 1.120 430 Y HN 0.607 nan 8.280 nan 0.000 0.491 431 E N 5.082 125.349 120.200 0.112 0.000 2.415 431 E HA 0.308 4.658 4.350 0.001 0.000 0.260 431 E C -0.962 175.712 176.600 0.123 0.000 1.016 431 E CA 0.188 56.634 56.400 0.077 0.000 0.924 431 E CB 0.362 30.088 29.700 0.043 0.000 0.961 431 E HN 0.667 nan 8.360 nan 0.000 0.459 432 I N 4.960 125.611 120.570 0.134 0.000 2.715 432 I HA 0.230 4.401 4.170 0.001 0.000 0.278 432 I C -2.690 173.572 176.117 0.241 0.000 1.388 432 I CA -2.039 59.361 61.300 0.166 0.000 1.129 432 I CB 1.308 39.411 38.000 0.172 0.000 1.422 432 I HN 0.533 nan 8.210 nan 0.000 0.436 433 P HA -0.048 nan 4.420 nan 0.000 0.272 433 P C 0.107 177.546 177.300 0.232 0.000 1.210 433 P CA 0.373 63.603 63.100 0.216 0.000 0.789 433 P CB 0.564 32.334 31.700 0.117 0.000 0.849 434 E N 0.213 120.509 120.200 0.160 0.000 2.318 434 E HA -0.075 4.276 4.350 0.001 0.000 0.193 434 E C 2.197 178.753 176.600 -0.074 0.000 0.998 434 E CA 0.893 57.225 56.400 -0.113 0.000 0.859 434 E CB -0.271 29.238 29.700 -0.318 0.000 0.812 434 E HN 0.568 nan 8.360 nan 0.000 0.492 435 S N 0.902 116.596 115.700 -0.011 0.000 2.382 435 S HA -0.089 4.381 4.470 0.001 0.000 0.228 435 S C 1.898 176.494 174.600 -0.005 0.000 1.027 435 S CA 0.856 59.050 58.200 -0.011 0.000 0.991 435 S CB -0.299 62.905 63.200 0.006 0.000 0.823 435 S HN 0.098 nan 8.310 nan 0.000 0.469 436 L N 0.095 121.324 121.223 0.010 0.000 2.492 436 L HA 0.137 4.478 4.340 0.001 0.000 0.223 436 L C 2.086 178.955 176.870 -0.001 0.000 1.132 436 L CA 0.003 54.847 54.840 0.007 0.000 0.850 436 L CB -0.107 41.964 42.059 0.019 0.000 0.966 436 L HN 0.320 nan 8.230 nan 0.000 0.454 437 L N 0.364 121.587 121.223 0.000 0.000 2.179 437 L HA 0.031 4.372 4.340 0.001 0.000 0.208 437 L C 2.550 179.423 176.870 0.005 0.000 1.096 437 L CA 1.417 56.259 54.840 0.003 0.000 0.779 437 L CB -0.491 41.576 42.059 0.013 0.000 0.922 437 L HN 0.140 nan 8.230 nan 0.000 0.443 438 A N -1.310 121.508 122.820 -0.003 0.000 2.172 438 A HA -0.069 4.252 4.320 0.001 0.000 0.216 438 A C 2.182 179.768 177.584 0.004 0.000 1.154 438 A CA 1.477 53.518 52.037 0.007 0.000 0.701 438 A CB -0.686 18.309 19.000 -0.009 0.000 0.789 438 A HN 0.532 nan 8.150 nan 0.000 0.465 439 Q N -0.229 119.567 119.800 -0.007 0.000 2.376 439 Q HA 0.131 4.471 4.340 0.001 0.000 0.206 439 Q C 1.290 177.276 176.000 -0.025 0.000 0.921 439 Q CA 0.337 56.132 55.803 -0.014 0.000 0.911 439 Q CB -0.193 28.534 28.738 -0.018 0.000 1.032 439 Q HN 0.645 nan 8.270 nan 0.000 0.510 440 R N -0.201 120.278 120.500 -0.034 0.000 2.549 440 R HA 0.627 4.968 4.340 0.001 0.000 0.267 440 R C -0.760 175.503 176.300 -0.061 0.000 1.045 440 R CA -0.371 55.692 56.100 -0.063 0.000 1.115 440 R CB 0.795 31.034 30.300 -0.102 0.000 1.121 440 R HN 0.182 nan 8.270 nan 0.000 0.543 441 T N 1.767 116.270 114.554 -0.086 0.000 2.812 441 T HA 0.265 4.615 4.350 0.001 0.000 0.282 441 T C -0.626 173.983 174.700 -0.151 0.000 0.990 441 T CA -0.618 61.430 62.100 -0.088 0.000 0.960 441 T CB 1.166 69.998 68.868 -0.059 0.000 0.948 441 T HN 0.253 nan 8.240 nan 0.000 0.438 442 L N 4.324 125.424 121.223 -0.205 0.000 2.313 442 L HA 0.419 4.759 4.340 0.001 0.000 0.282 442 L C 0.081 176.744 176.870 -0.345 0.000 1.092 442 L CA 0.240 54.871 54.840 -0.347 0.000 0.831 442 L CB 0.638 42.428 42.059 -0.449 0.000 1.159 442 L HN 0.604 nan 8.230 nan 0.000 0.442 443 Q N 4.939 124.540 119.800 -0.331 0.000 2.333 443 Q HA 0.360 4.701 4.340 0.001 0.000 0.268 443 Q C -1.632 174.186 176.000 -0.303 0.000 1.007 443 Q CA -0.625 55.066 55.803 -0.186 0.000 0.810 443 Q CB 0.933 29.671 28.738 -0.001 0.000 1.264 443 Q HN 0.605 nan 8.270 nan 0.000 0.452 444 F N 1.742 121.617 119.950 -0.126 0.000 2.394 444 F HA 0.398 4.926 4.527 0.002 0.000 0.340 444 F C 0.578 176.352 175.800 -0.042 0.000 1.105 444 F CA -0.293 57.628 58.000 -0.132 0.000 1.124 444 F CB 1.706 40.567 39.000 -0.232 0.000 1.145 444 F HN 0.473 nan 8.300 nan 0.000 0.505 445 S N 1.400 117.197 115.700 0.162 0.000 2.541 445 S HA 0.845 5.316 4.470 0.001 0.000 0.280 445 S C -1.292 173.272 174.600 -0.059 0.000 1.112 445 S CA -0.873 57.373 58.200 0.077 0.000 0.925 445 S CB 1.578 64.981 63.200 0.338 0.000 1.067 445 S HN 0.343 nan 8.310 nan 0.000 0.479 446 V N 1.877 121.522 119.914 -0.447 0.000 2.513 446 V HA 0.648 4.768 4.120 0.001 0.000 0.299 446 V C -1.215 174.447 176.094 -0.720 0.000 1.035 446 V CA -0.473 61.586 62.300 -0.401 0.000 0.889 446 V CB 1.006 32.647 31.823 -0.304 0.000 0.988 446 V HN 0.974 nan 8.190 nan 0.000 0.440 447 W N 1.777 122.809 121.300 -0.448 0.000 2.998 447 W HA 0.521 5.181 4.660 0.001 0.000 0.335 447 W C -0.392 176.042 176.519 -0.142 0.000 1.110 447 W CA -0.661 56.461 57.345 -0.372 0.000 1.230 447 W CB 1.242 30.303 29.460 -0.664 0.000 1.405 447 W HN 0.681 nan 8.180 nan 0.000 0.493 448 H N 1.435 120.620 119.070 0.191 0.000 2.668 448 H HA 0.228 4.785 4.556 0.001 0.000 0.303 448 H C -0.624 174.929 175.328 0.375 0.000 1.074 448 H CA -0.207 55.982 56.048 0.235 0.000 1.406 448 H CB 0.512 30.367 29.762 0.154 0.000 1.442 448 H HN 0.453 nan 8.280 nan 0.000 0.482 449 H N 4.218 123.239 119.070 -0.081 0.000 2.846 449 H HA 0.399 4.956 4.556 0.001 0.000 0.278 449 H C 0.235 175.299 175.328 -0.439 0.000 1.117 449 H CA 0.381 56.389 56.048 -0.066 0.000 1.406 449 H CB 0.169 29.967 29.762 0.060 0.000 1.445 449 H HN 0.869 nan 8.280 nan 0.000 0.469 450 G N 3.857 112.287 108.800 -0.617 0.000 3.107 450 G HA2 0.231 4.191 3.960 0.001 0.000 0.232 450 G HA3 0.231 4.191 3.960 0.001 0.000 0.232 450 G C -0.669 174.079 174.900 -0.254 0.000 1.339 450 G CA -1.190 43.683 45.100 -0.379 0.000 1.033 450 G HN 0.675 nan 8.290 nan 0.000 0.567 451 R N -1.220 119.229 120.500 -0.085 0.000 2.619 451 R HA 0.058 4.399 4.340 0.001 0.000 0.268 451 R C 0.009 176.254 176.300 -0.091 0.000 0.990 451 R CA 0.386 56.380 56.100 -0.177 0.000 1.092 451 R CB -0.312 29.924 30.300 -0.107 0.000 0.935 451 R HN 0.441 nan 8.270 nan 0.000 0.415 452 F N 1.706 121.627 119.950 -0.049 0.000 3.079 452 F HA -0.279 4.249 4.527 0.001 0.000 0.285 452 F C 1.369 177.125 175.800 -0.073 0.000 0.819 452 F CA 1.519 59.496 58.000 -0.039 0.000 1.067 452 F CB -1.831 37.161 39.000 -0.014 0.000 1.263 452 F HN 0.947 nan 8.300 nan 0.000 0.458 453 G N -0.287 108.457 108.800 -0.093 0.000 2.162 453 G HA2 -0.396 3.564 3.960 0.001 0.000 0.260 453 G HA3 -0.396 3.564 3.960 0.001 0.000 0.260 453 G C 0.471 175.296 174.900 -0.126 0.000 0.976 453 G CA 0.115 45.079 45.100 -0.227 0.000 0.655 453 G HN 0.712 nan 8.290 nan 0.000 0.533 454 R N 0.590 121.076 120.500 -0.023 0.000 2.570 454 R HA 0.208 4.549 4.340 0.001 0.000 0.277 454 R C -0.392 175.956 176.300 0.080 0.000 1.039 454 R CA -0.033 56.107 56.100 0.066 0.000 1.065 454 R CB 0.112 30.490 30.300 0.130 0.000 0.964 454 R HN 0.239 nan 8.270 nan 0.000 0.428 455 N N 2.636 121.446 118.700 0.184 0.000 2.408 455 N HA 0.179 4.920 4.740 0.001 0.000 0.280 455 N C -1.166 174.653 175.510 0.515 0.000 1.002 455 N CA -0.253 53.002 53.050 0.342 0.000 0.907 455 N CB 2.204 40.878 38.487 0.312 0.000 1.161 455 N HN 0.487 nan 8.380 nan 0.000 0.488 456 T N 2.071 116.960 114.554 0.558 0.000 2.797 456 T HA 0.253 4.604 4.350 0.001 0.000 0.279 456 T C -0.070 174.835 174.700 0.342 0.000 0.991 456 T CA -0.480 61.903 62.100 0.472 0.000 0.979 456 T CB 0.628 69.696 68.868 0.333 0.000 0.943 456 T HN 0.253 nan 8.240 nan 0.000 0.444 457 F N 3.763 123.643 119.950 -0.117 0.000 2.538 457 F HA 0.263 4.790 4.527 0.001 0.000 0.371 457 F C 0.481 176.018 175.800 -0.438 0.000 1.087 457 F CA -0.290 57.222 58.000 -0.814 0.000 1.250 457 F CB 0.298 38.855 39.000 -0.739 0.000 1.110 457 F HN 0.502 nan 8.300 nan 0.000 0.570 458 L N 5.444 126.021 121.223 -1.078 0.000 2.858 458 L HA 0.439 4.780 4.340 0.001 0.000 0.251 458 L C 0.534 176.859 176.870 -0.909 0.000 1.149 458 L CA 0.257 54.671 54.840 -0.711 0.000 0.955 458 L CB -0.245 41.580 42.059 -0.390 0.000 1.289 458 L HN 0.940 nan 8.230 nan 0.000 0.542 459 G N 0.555 108.307 108.800 -1.746 0.000 2.334 459 G HA2 0.038 3.999 3.960 0.001 0.000 0.566 459 G HA3 0.038 3.999 3.960 0.001 0.000 0.566 459 G C -1.657 172.815 174.900 -0.713 0.000 1.413 459 G CA -0.750 43.726 45.100 -1.040 0.000 0.993 459 G HN -0.018 nan 8.290 nan 0.000 0.642 460 E N -0.743 119.363 120.200 -0.157 0.000 2.366 460 E HA 0.768 5.119 4.350 0.001 0.000 0.278 460 E C -0.465 176.196 176.600 0.102 0.000 0.923 460 E CA -0.401 56.035 56.400 0.060 0.000 0.761 460 E CB 2.124 32.001 29.700 0.296 0.000 1.231 460 E HN 1.819 nan 8.360 nan 0.000 0.443 461 A N 2.877 125.766 122.820 0.115 0.000 2.606 461 A HA 0.687 5.008 4.320 0.001 0.000 0.293 461 A C -1.402 176.264 177.584 0.135 0.000 1.082 461 A CA -0.670 51.431 52.037 0.108 0.000 0.685 461 A CB 1.802 20.888 19.000 0.143 0.000 1.284 461 A HN 0.610 nan 8.150 nan 0.000 0.408 462 E N -0.201 120.045 120.200 0.076 0.000 2.393 462 E HA 0.665 5.016 4.350 0.001 0.000 0.273 462 E C -1.559 175.090 176.600 0.081 0.000 0.918 462 E CA -0.612 55.822 56.400 0.056 0.000 0.773 462 E CB 2.993 32.683 29.700 -0.017 0.000 1.275 462 E HN 0.604 nan 8.360 nan 0.000 0.451 463 I N 1.336 121.932 120.570 0.043 0.000 2.571 463 I HA 0.179 4.350 4.170 0.001 0.000 0.289 463 I C -1.176 174.944 176.117 0.006 0.000 1.115 463 I CA -0.485 60.845 61.300 0.049 0.000 1.045 463 I CB 1.536 39.576 38.000 0.067 0.000 1.238 463 I HN 0.510 nan 8.210 nan 0.000 0.424 464 Q N 7.135 126.963 119.800 0.046 0.000 2.296 464 Q HA 0.220 4.560 4.340 0.001 0.000 0.262 464 Q C 0.505 176.568 176.000 0.105 0.000 0.981 464 Q CA -0.455 55.376 55.803 0.047 0.000 0.905 464 Q CB 1.528 30.297 28.738 0.050 0.000 1.186 464 Q HN 0.670 nan 8.270 nan 0.000 0.399 465 M N 1.968 121.619 119.600 0.085 0.000 2.288 465 M HA -0.117 4.363 4.480 0.001 0.000 0.266 465 M C 1.838 178.264 176.300 0.209 0.000 1.072 465 M CA 1.786 57.198 55.300 0.186 0.000 1.132 465 M CB -1.321 31.343 32.600 0.107 0.000 1.386 465 M HN 0.959 nan 8.290 nan 0.000 0.432 466 D N 0.923 121.388 120.400 0.108 0.000 2.103 466 D HA -0.177 4.464 4.640 0.001 0.000 0.190 466 D C 2.010 178.355 176.300 0.075 0.000 0.997 466 D CA 2.702 56.743 54.000 0.069 0.000 0.833 466 D CB -0.794 40.029 40.800 0.038 0.000 0.961 466 D HN 0.538 nan 8.370 nan 0.000 0.447 467 S N -1.475 114.282 115.700 0.095 0.000 2.368 467 S HA -0.117 4.354 4.470 0.001 0.000 0.224 467 S C 1.977 176.650 174.600 0.122 0.000 1.029 467 S CA 1.470 59.724 58.200 0.089 0.000 0.988 467 S CB -0.872 62.381 63.200 0.088 0.000 0.838 467 S HN 0.802 nan 8.310 nan 0.000 0.462 468 W N 3.498 124.822 121.300 0.040 0.000 2.321 468 W HA -0.190 4.470 4.660 0.001 0.000 0.306 468 W C 2.741 179.289 176.519 0.048 0.000 1.217 468 W CA 2.585 59.970 57.345 0.066 0.000 1.257 468 W CB -0.760 28.745 29.460 0.074 0.000 1.145 468 W HN 0.370 nan 8.180 nan 0.000 0.509 469 K N 0.496 120.872 120.400 -0.041 0.000 2.218 469 K HA -0.195 4.126 4.320 0.001 0.000 0.205 469 K C 1.596 177.984 176.600 -0.354 0.000 1.046 469 K CA 1.785 57.903 56.287 -0.281 0.000 0.933 469 K CB -1.269 31.188 32.500 -0.071 0.000 0.728 469 K HN 0.427 nan 8.250 nan 0.000 0.454 470 L N 1.198 122.277 121.223 -0.240 0.000 1.948 470 L HA -0.041 4.299 4.340 0.001 0.000 0.212 470 L C 1.206 177.935 176.870 -0.236 0.000 1.074 470 L CA 2.416 57.144 54.840 -0.186 0.000 0.753 470 L CB -0.246 41.749 42.059 -0.106 0.000 0.888 470 L HN 0.417 nan 8.230 nan 0.000 0.432 471 D N -0.927 119.317 120.400 -0.260 0.000 2.379 471 D HA 0.061 4.702 4.640 0.001 0.000 0.208 471 D C 0.266 176.365 176.300 -0.335 0.000 1.065 471 D CA 0.138 54.004 54.000 -0.224 0.000 0.848 471 D CB 0.159 40.885 40.800 -0.123 0.000 0.949 471 D HN 0.256 nan 8.370 nan 0.000 0.509 472 K N 0.988 120.961 120.400 -0.712 0.000 3.311 472 K HA -0.254 4.067 4.320 0.001 0.000 0.270 472 K C 0.110 176.585 176.600 -0.208 0.000 0.927 472 K CA 0.292 55.921 56.287 -1.096 0.000 0.706 472 K CB -1.206 30.796 32.500 -0.830 0.000 1.418 472 K HN 0.194 nan 8.250 nan 0.000 0.459 473 K N 1.137 121.527 120.400 -0.017 0.000 2.550 473 K HA -0.097 4.224 4.320 0.001 0.000 0.280 473 K C 1.233 178.044 176.600 0.351 0.000 0.987 473 K CA -0.063 56.314 56.287 0.150 0.000 1.048 473 K CB 0.391 32.957 32.500 0.110 0.000 0.879 473 K HN 0.292 nan 8.250 nan 0.000 0.491 474 L N 3.581 124.887 121.223 0.139 0.000 2.049 474 L HA 0.042 4.382 4.340 0.001 0.000 0.203 474 L C -0.010 176.870 176.870 0.016 0.000 1.074 474 L CA 1.680 56.629 54.840 0.181 0.000 0.749 474 L CB 0.059 42.179 42.059 0.102 0.000 0.907 474 L HN 0.687 nan 8.230 nan 0.000 0.439 475 D N -0.389 119.850 120.400 -0.268 0.000 2.163 475 D HA 0.394 5.035 4.640 0.001 0.000 0.248 475 D C -0.705 175.119 176.300 -0.793 0.000 1.035 475 D CA -0.142 53.644 54.000 -0.358 0.000 0.872 475 D CB 0.904 41.592 40.800 -0.187 0.000 1.183 475 D HN 0.324 nan 8.370 nan 0.000 0.445 476 H N -0.273 118.531 119.070 -0.443 0.000 2.961 476 H HA 0.436 4.993 4.556 0.001 0.000 0.371 476 H C -0.993 173.968 175.328 -0.612 0.000 1.190 476 H CA -0.697 54.989 56.048 -0.603 0.000 1.138 476 H CB 2.274 31.399 29.762 -1.062 0.000 1.816 476 H HN 0.325 nan 8.280 nan 0.000 0.551 477 C N 4.213 123.381 119.300 -0.219 0.000 2.620 477 C HA 0.530 4.991 4.460 0.001 0.000 0.356 477 C C -1.247 173.734 174.990 -0.015 0.000 1.082 477 C CA -0.419 58.524 59.018 -0.125 0.000 1.293 477 C CB -0.922 26.763 27.740 -0.092 0.000 1.836 477 C HN 0.611 nan 8.230 nan 0.000 0.453 478 L N 7.707 128.962 121.223 0.053 0.000 2.346 478 L HA 0.660 5.001 4.340 0.001 0.000 0.274 478 L C -2.013 174.907 176.870 0.083 0.000 1.007 478 L CA -1.751 53.154 54.840 0.107 0.000 0.818 478 L CB 2.438 44.612 42.059 0.193 0.000 1.284 478 L HN 0.469 nan 8.230 nan 0.000 0.424 479 P HA 0.175 nan 4.420 nan 0.000 0.275 479 P C -0.882 176.462 177.300 0.073 0.000 1.227 479 P CA -0.281 62.840 63.100 0.035 0.000 0.781 479 P CB 0.993 32.684 31.700 -0.015 0.000 0.906 480 L N 3.533 124.763 121.223 0.013 0.000 2.371 480 L HA 0.256 4.597 4.340 0.001 0.000 0.272 480 L C 0.896 177.769 176.870 0.005 0.000 1.124 480 L CA -0.362 54.498 54.840 0.034 0.000 0.816 480 L CB -0.127 41.883 42.059 -0.082 0.000 1.129 480 L HN 0.464 nan 8.230 nan 0.000 0.448 481 H N 0.304 119.346 119.070 -0.047 0.000 2.533 481 H HA 0.507 5.064 4.556 0.002 0.000 0.343 481 H C 0.416 175.750 175.328 0.009 0.000 1.160 481 H CA -0.241 55.788 56.048 -0.031 0.000 1.218 481 H CB 1.567 31.337 29.762 0.014 0.000 1.566 481 H HN 0.665 nan 8.280 nan 0.000 0.522 482 G N -0.009 108.845 108.800 0.090 0.000 2.588 482 G HA2 0.531 4.492 3.960 0.001 0.000 0.278 482 G HA3 0.531 4.492 3.960 0.001 0.000 0.278 482 G C -0.337 174.662 174.900 0.166 0.000 1.307 482 G CA 0.025 45.212 45.100 0.145 0.000 1.016 482 G HN 0.759 nan 8.290 nan 0.000 0.503 483 K N 0.000 120.426 120.400 0.043 0.000 2.780 483 K HA 0.000 4.321 4.320 0.001 0.000 0.191 483 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 483 K CB 0.000 32.256 32.500 -0.407 0.000 1.064 483 K HN 0.000 nan 8.250 nan 0.000 0.543