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 3ibc_1_C DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.489 174.700 -0.352 0.000 1.109 357 T CA 0.000 61.928 62.100 -0.286 0.000 1.349 357 T CB 0.000 68.759 68.868 -0.182 0.000 0.612 358 Y N 2.315 122.590 120.300 -0.042 0.000 2.467 358 Y HA 0.577 5.127 4.550 0.001 0.000 0.250 358 Y C 0.928 176.777 175.900 -0.085 0.000 1.155 358 Y CA -0.604 57.458 58.100 -0.063 0.000 1.249 358 Y CB 0.392 38.829 38.460 -0.037 0.000 1.146 358 Y HN 0.382 nan 8.280 nan 0.000 0.524 359 Q N -1.073 118.753 119.800 0.043 0.000 2.394 359 Q HA 0.333 4.674 4.340 0.000 0.000 0.273 359 Q C -1.444 174.558 176.000 0.003 0.000 1.089 359 Q CA -1.162 54.659 55.803 0.030 0.000 0.812 359 Q CB 1.892 30.681 28.738 0.085 0.000 1.353 359 Q HN 0.094 nan 8.270 nan 0.000 0.438 360 Y N 1.466 121.816 120.300 0.084 0.000 2.526 360 Y HA -0.028 4.522 4.550 0.000 0.000 0.330 360 Y C 0.671 176.638 175.900 0.112 0.000 1.156 360 Y CA 0.083 58.236 58.100 0.089 0.000 1.419 360 Y CB 0.285 38.788 38.460 0.073 0.000 1.250 360 Y HN 0.566 nan 8.280 nan 0.000 0.540 361 N N 3.462 122.357 118.700 0.325 0.000 2.438 361 N HA -0.027 4.713 4.740 0.000 0.000 0.267 361 N C 0.143 175.904 175.510 0.419 0.000 1.222 361 N CA 0.247 53.485 53.050 0.313 0.000 0.930 361 N CB 0.432 39.108 38.487 0.315 0.000 1.083 361 N HN 0.521 nan 8.380 nan 0.000 0.476 362 M N 1.572 121.350 119.600 0.297 0.000 2.371 362 M HA 0.097 4.577 4.480 0.000 0.000 0.246 362 M C 0.203 176.701 176.300 0.329 0.000 1.103 362 M CA -0.009 55.463 55.300 0.287 0.000 1.010 362 M CB -1.414 31.272 32.600 0.143 0.000 1.457 362 M HN 0.529 nan 8.290 nan 0.000 0.486 363 N N 1.274 120.116 118.700 0.237 0.000 2.605 363 N HA 0.211 4.951 4.740 0.000 0.000 0.258 363 N C -1.649 173.783 175.510 -0.129 0.000 1.156 363 N CA 0.269 53.345 53.050 0.044 0.000 1.008 363 N CB -0.085 38.360 38.487 -0.070 0.000 1.354 363 N HN -0.125 nan 8.380 nan 0.000 0.509 364 F N -0.260 119.703 119.950 0.021 0.000 2.613 364 F HA 0.303 4.830 4.527 0.001 0.000 0.314 364 F C 1.508 177.320 175.800 0.019 0.000 1.075 364 F CA -0.997 57.020 58.000 0.028 0.000 0.945 364 F CB 1.442 40.467 39.000 0.041 0.000 1.310 364 F HN 0.230 nan 8.300 nan 0.000 0.467 365 E N 0.859 121.183 120.200 0.206 0.000 2.065 365 E HA -0.200 4.150 4.350 0.000 0.000 0.201 365 E C -0.256 176.413 176.600 0.115 0.000 1.016 365 E CA 1.709 58.182 56.400 0.122 0.000 0.818 365 E CB 0.225 29.989 29.700 0.108 0.000 0.749 365 E HN 0.566 nan 8.360 nan 0.000 0.453 366 K N -1.287 119.199 120.400 0.143 0.000 2.443 366 K HA 0.235 4.555 4.320 0.000 0.000 0.251 366 K C 0.369 177.006 176.600 0.062 0.000 0.972 366 K CA -0.717 55.623 56.287 0.088 0.000 0.833 366 K CB 1.462 34.013 32.500 0.085 0.000 1.317 366 K HN -0.113 nan 8.250 nan 0.000 0.441 367 L N 0.623 121.830 121.223 -0.026 0.000 2.027 367 L HA 0.134 4.474 4.340 0.000 0.000 0.206 367 L C 0.602 177.455 176.870 -0.029 0.000 1.074 367 L CA 2.746 57.499 54.840 -0.145 0.000 0.745 367 L CB -0.611 41.185 42.059 -0.438 0.000 0.898 367 L HN 1.129 nan 8.230 nan 0.000 0.433 368 G N -1.503 107.366 108.800 0.115 0.000 2.369 368 G HA2 0.059 4.019 3.960 0.000 0.000 0.295 368 G HA3 0.059 4.019 3.960 0.000 0.000 0.295 368 G C -1.490 173.651 174.900 0.401 0.000 1.298 368 G CA -0.523 44.751 45.100 0.290 0.000 0.940 368 G HN 0.142 nan 8.290 nan 0.000 0.536 369 K N -0.977 119.657 120.400 0.390 0.000 2.174 369 K HA 0.614 4.934 4.320 0.000 0.000 0.275 369 K C -0.444 176.147 176.600 -0.014 0.000 1.015 369 K CA -0.181 56.281 56.287 0.292 0.000 0.933 369 K CB 1.312 34.099 32.500 0.479 0.000 1.025 369 K HN 0.946 nan 8.250 nan 0.000 0.463 370 C N 6.900 126.136 119.300 -0.107 0.000 2.437 370 C HA 0.522 4.982 4.460 0.000 0.000 0.307 370 C C -0.719 174.097 174.990 -0.291 0.000 1.093 370 C CA -0.876 57.871 59.018 -0.451 0.000 1.463 370 C CB -1.143 26.285 27.740 -0.520 0.000 1.926 370 C HN 0.787 nan 8.230 nan 0.000 0.420 371 I N 6.519 126.914 120.570 -0.292 0.000 2.371 371 I HA 0.374 4.545 4.170 0.000 0.000 0.290 371 I C -0.035 176.011 176.117 -0.118 0.000 1.028 371 I CA 0.168 61.438 61.300 -0.049 0.000 1.345 371 I CB 0.920 39.003 38.000 0.138 0.000 1.407 371 I HN 0.498 nan 8.210 nan 0.000 0.501 372 I N 7.659 128.212 120.570 -0.029 0.000 2.382 372 I HA 0.382 4.553 4.170 0.000 0.000 0.286 372 I C -0.325 175.836 176.117 0.075 0.000 1.002 372 I CA -0.463 60.803 61.300 -0.055 0.000 1.135 372 I CB 1.612 39.547 38.000 -0.108 0.000 1.288 372 I HN 0.401 nan 8.210 nan 0.000 0.448 373 I N 5.727 126.335 120.570 0.064 0.000 2.307 373 I HA 0.186 4.356 4.170 0.000 0.000 0.289 373 I C -0.062 176.088 176.117 0.055 0.000 1.021 373 I CA -0.290 61.066 61.300 0.094 0.000 1.224 373 I CB 0.918 38.963 38.000 0.075 0.000 1.376 373 I HN 0.506 nan 8.210 nan 0.000 0.470 374 N N 6.280 125.007 118.700 0.045 0.000 2.678 374 N HA 0.188 4.928 4.740 0.000 0.000 0.231 374 N C -0.952 174.552 175.510 -0.011 0.000 1.038 374 N CA -0.422 52.638 53.050 0.017 0.000 0.932 374 N CB 0.328 38.819 38.487 0.005 0.000 1.176 374 N HN 0.342 nan 8.380 nan 0.000 0.511 375 N N 2.490 121.185 118.700 -0.009 0.000 2.420 375 N HA 0.105 4.845 4.740 0.000 0.000 0.249 375 N C 0.561 176.012 175.510 -0.099 0.000 1.033 375 N CA -0.075 52.900 53.050 -0.125 0.000 0.944 375 N CB 1.779 40.221 38.487 -0.076 0.000 1.113 375 N HN 0.611 nan 8.380 nan 0.000 0.502 376 K N 1.697 121.990 120.400 -0.179 0.000 2.367 376 K HA 0.198 4.519 4.320 0.000 0.000 0.198 376 K C -0.337 176.256 176.600 -0.012 0.000 1.132 376 K CA 0.260 56.536 56.287 -0.018 0.000 0.941 376 K CB 0.467 32.959 32.500 -0.013 0.000 1.052 376 K HN 0.327 nan 8.250 nan 0.000 0.507 377 N N 0.550 119.083 118.700 -0.279 0.000 2.399 377 N HA 0.274 5.014 4.740 0.000 0.000 0.295 377 N C -1.194 174.005 175.510 -0.519 0.000 1.048 377 N CA -0.177 52.766 53.050 -0.178 0.000 0.886 377 N CB 1.265 39.696 38.487 -0.092 0.000 1.185 377 N HN -0.073 nan 8.380 nan 0.000 0.487 378 F N -0.527 119.459 119.950 0.059 0.000 2.640 378 F HA 0.332 4.860 4.527 0.001 0.000 0.324 378 F C 0.365 176.195 175.800 0.050 0.000 1.077 378 F CA -1.022 57.020 58.000 0.070 0.000 0.965 378 F CB 0.926 39.979 39.000 0.089 0.000 1.351 378 F HN 0.143 nan 8.300 nan 0.000 0.487 379 D N 0.943 121.487 120.400 0.239 0.000 2.350 379 D HA 0.095 4.736 4.640 0.000 0.000 0.249 379 D C 1.031 177.407 176.300 0.127 0.000 1.119 379 D CA -0.132 53.953 54.000 0.141 0.000 0.886 379 D CB 1.429 42.298 40.800 0.115 0.000 1.195 379 D HN 0.471 nan 8.370 nan 0.000 0.437 380 K N 1.702 122.152 120.400 0.084 0.000 2.074 380 K HA -0.170 4.150 4.320 0.000 0.000 0.209 380 K C 1.740 178.368 176.600 0.047 0.000 1.048 380 K CA 1.385 57.706 56.287 0.057 0.000 0.926 380 K CB -0.131 32.393 32.500 0.040 0.000 0.713 380 K HN 0.418 nan 8.250 nan 0.000 0.444 381 V N -0.366 119.581 119.914 0.054 0.000 2.688 381 V HA -0.197 3.924 4.120 0.000 0.000 0.256 381 V C 2.143 178.273 176.094 0.059 0.000 1.084 381 V CA 2.323 64.653 62.300 0.049 0.000 1.103 381 V CB -1.571 30.282 31.823 0.051 0.000 0.688 381 V HN 0.477 nan 8.190 nan 0.000 0.480 382 T N -3.065 111.539 114.554 0.083 0.000 3.067 382 T HA 0.325 4.675 4.350 0.000 0.000 0.261 382 T C 1.860 176.564 174.700 0.007 0.000 1.110 382 T CA 1.097 63.261 62.100 0.106 0.000 1.113 382 T CB 0.014 68.998 68.868 0.193 0.000 0.917 382 T HN 1.637 nan 8.240 nan 0.000 0.499 383 G N 1.320 110.103 108.800 -0.029 0.000 2.184 383 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 383 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 383 G C 0.093 174.868 174.900 -0.208 0.000 0.975 383 G CA 0.376 45.424 45.100 -0.087 0.000 0.642 383 G HN 0.482 nan 8.290 nan 0.000 0.536 384 M N 0.752 120.170 119.600 -0.304 0.000 2.288 384 M HA 0.587 5.067 4.480 0.000 0.000 0.334 384 M C 1.025 177.159 176.300 -0.276 0.000 1.150 384 M CA -0.343 54.592 55.300 -0.608 0.000 1.118 384 M CB 0.731 32.675 32.600 -1.092 0.000 1.501 384 M HN 0.319 nan 8.290 nan 0.000 0.462 385 G N 0.662 109.336 108.800 -0.210 0.000 2.509 385 G HA2 0.547 4.507 3.960 0.000 0.000 0.328 385 G HA3 0.547 4.507 3.960 0.000 0.000 0.328 385 G C -0.890 174.141 174.900 0.219 0.000 1.194 385 G CA -0.676 44.446 45.100 0.037 0.000 0.967 385 G HN 0.513 nan 8.290 nan 0.000 0.488 386 V N 0.957 120.986 119.914 0.191 0.000 2.539 386 V HA -0.029 4.091 4.120 0.000 0.000 0.300 386 V C 0.902 177.087 176.094 0.152 0.000 1.019 386 V CA 0.575 62.998 62.300 0.206 0.000 1.160 386 V CB 0.091 31.985 31.823 0.119 0.000 0.901 386 V HN 0.597 nan 8.190 nan 0.000 0.481 387 R N 4.779 125.376 120.500 0.161 0.000 2.893 387 R HA 0.168 4.508 4.340 0.000 0.000 0.243 387 R C 0.055 176.375 176.300 0.034 0.000 1.481 387 R CA -0.308 55.809 56.100 0.029 0.000 1.250 387 R CB -0.309 29.963 30.300 -0.046 0.000 1.213 387 R HN 0.637 nan 8.270 nan 0.000 0.609 388 N N 0.855 119.575 118.700 0.033 0.000 2.492 388 N HA 0.023 4.764 4.740 0.000 0.000 0.262 388 N C 1.197 176.716 175.510 0.014 0.000 1.202 388 N CA 1.101 54.166 53.050 0.025 0.000 0.926 388 N CB 1.501 40.002 38.487 0.025 0.000 1.078 388 N HN 0.786 nan 8.380 nan 0.000 0.454 389 G N 1.025 109.834 108.800 0.014 0.000 2.176 389 G HA2 -0.300 3.660 3.960 0.000 0.000 0.232 389 G HA3 -0.300 3.660 3.960 0.000 0.000 0.232 389 G C 0.965 175.870 174.900 0.009 0.000 0.986 389 G CA 0.571 45.677 45.100 0.010 0.000 0.643 389 G HN 0.582 nan 8.290 nan 0.000 0.522 390 T N -0.040 114.520 114.554 0.010 0.000 2.985 390 T HA 0.045 4.395 4.350 0.000 0.000 0.266 390 T C 1.987 176.695 174.700 0.013 0.000 1.076 390 T CA 1.951 64.057 62.100 0.010 0.000 1.135 390 T CB -0.243 68.632 68.868 0.012 0.000 0.890 390 T HN 0.317 nan 8.240 nan 0.000 0.480 391 D N 0.873 121.282 120.400 0.015 0.000 2.144 391 D HA -0.034 4.606 4.640 0.000 0.000 0.200 391 D C 2.163 178.479 176.300 0.026 0.000 0.978 391 D CA 0.906 54.919 54.000 0.020 0.000 0.833 391 D CB -0.162 40.649 40.800 0.018 0.000 0.961 391 D HN 0.235 nan 8.370 nan 0.000 0.470 392 K N 1.063 121.474 120.400 0.018 0.000 2.020 392 K HA -0.133 4.187 4.320 0.000 0.000 0.212 392 K C 1.506 178.113 176.600 0.012 0.000 1.050 392 K CA 1.304 57.599 56.287 0.013 0.000 0.929 392 K CB -0.464 32.041 32.500 0.008 0.000 0.714 392 K HN 0.039 nan 8.250 nan 0.000 0.443 393 D N -0.245 120.161 120.400 0.011 0.000 2.104 393 D HA -0.171 4.469 4.640 0.000 0.000 0.194 393 D C 1.775 178.083 176.300 0.013 0.000 0.994 393 D CA 1.667 55.671 54.000 0.007 0.000 0.830 393 D CB -0.423 40.380 40.800 0.005 0.000 0.959 393 D HN 0.278 nan 8.370 nan 0.000 0.452 394 A N 1.102 123.938 122.820 0.025 0.000 1.908 394 A HA -0.243 4.077 4.320 0.000 0.000 0.218 394 A C 2.114 179.773 177.584 0.125 0.000 1.181 394 A CA 1.797 53.863 52.037 0.049 0.000 0.627 394 A CB -0.633 18.391 19.000 0.040 0.000 0.818 394 A HN 0.241 nan 8.150 nan 0.000 0.445 395 E N -0.376 119.894 120.200 0.116 0.000 2.077 395 E HA -0.083 4.267 4.350 0.000 0.000 0.193 395 E C 2.352 178.933 176.600 -0.032 0.000 0.989 395 E CA 0.941 57.431 56.400 0.150 0.000 0.800 395 E CB -0.291 29.462 29.700 0.087 0.000 0.746 395 E HN 0.630 nan 8.360 nan 0.000 0.452 396 A N 1.263 124.063 122.820 -0.034 0.000 1.845 396 A HA -0.167 4.153 4.320 0.000 0.000 0.215 396 A C 2.218 179.762 177.584 -0.067 0.000 1.195 396 A CA 1.075 53.067 52.037 -0.074 0.000 0.616 396 A CB -0.810 18.169 19.000 -0.035 0.000 0.832 396 A HN 0.126 nan 8.150 nan 0.000 0.443 397 L N -1.134 120.087 121.223 -0.003 0.000 2.013 397 L HA -0.239 4.101 4.340 0.000 0.000 0.212 397 L C 2.636 179.572 176.870 0.109 0.000 1.073 397 L CA 2.161 57.029 54.840 0.046 0.000 0.753 397 L CB -0.772 41.249 42.059 -0.063 0.000 0.890 397 L HN 0.659 nan 8.230 nan 0.000 0.432 398 F N 0.948 120.891 119.950 -0.011 0.000 2.075 398 F HA -0.194 4.333 4.527 0.000 0.000 0.297 398 F C 2.378 178.213 175.800 0.058 0.000 1.113 398 F CA 1.428 59.429 58.000 0.001 0.000 1.218 398 F CB -0.783 38.195 39.000 -0.037 0.000 0.984 398 F HN -0.162 nan 8.300 nan 0.000 0.472 399 K N 0.095 119.836 120.400 -1.099 0.000 2.074 399 K HA -0.252 4.068 4.320 0.000 0.000 0.209 399 K C 2.469 178.910 176.600 -0.266 0.000 1.048 399 K CA 1.794 57.567 56.287 -0.856 0.000 0.926 399 K CB -1.073 31.011 32.500 -0.693 0.000 0.713 399 K HN 0.556 nan 8.250 nan 0.000 0.444 400 C N 0.422 119.637 119.300 -0.142 0.000 2.442 400 C HA -0.125 4.336 4.460 0.000 0.000 0.279 400 C C 2.378 177.372 174.990 0.006 0.000 1.237 400 C CA 0.688 59.673 59.018 -0.055 0.000 1.722 400 C CB -1.079 26.643 27.740 -0.032 0.000 2.056 400 C HN 0.396 nan 8.230 nan 0.000 0.469 401 F N 1.211 121.140 119.950 -0.036 0.000 2.365 401 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 401 F C 2.570 178.485 175.800 0.191 0.000 1.090 401 F CA 1.695 59.748 58.000 0.087 0.000 1.408 401 F CB -0.651 38.319 39.000 -0.049 0.000 1.060 401 F HN 0.310 nan 8.300 nan 0.000 0.534 402 R N 0.030 120.698 120.500 0.280 0.000 2.096 402 R HA -0.137 4.203 4.340 0.000 0.000 0.235 402 R C 2.158 178.526 176.300 0.113 0.000 1.127 402 R CA 1.781 58.015 56.100 0.223 0.000 0.968 402 R CB -0.352 30.082 30.300 0.224 0.000 0.861 402 R HN 0.134 nan 8.270 nan 0.000 0.440 403 S N 1.142 116.869 115.700 0.045 0.000 2.382 403 S HA -0.086 4.384 4.470 0.000 0.000 0.228 403 S C 1.839 176.420 174.600 -0.033 0.000 1.027 403 S CA 1.113 59.307 58.200 -0.010 0.000 0.991 403 S CB -0.168 63.004 63.200 -0.047 0.000 0.823 403 S HN 0.312 nan 8.310 nan 0.000 0.469 404 L N 0.538 121.737 121.223 -0.039 0.000 2.265 404 L HA 0.019 4.359 4.340 0.000 0.000 0.215 404 L C 1.864 178.622 176.870 -0.186 0.000 1.117 404 L CA 0.869 55.639 54.840 -0.116 0.000 0.782 404 L CB -0.528 41.458 42.059 -0.122 0.000 0.914 404 L HN 0.582 nan 8.230 nan 0.000 0.441 405 G N -1.768 106.970 108.800 -0.102 0.000 2.175 405 G HA2 -0.219 3.741 3.960 0.000 0.000 0.182 405 G HA3 -0.219 3.741 3.960 0.000 0.000 0.182 405 G C 0.060 174.886 174.900 -0.123 0.000 1.003 405 G CA -0.716 44.310 45.100 -0.125 0.000 0.666 405 G HN 0.060 nan 8.290 nan 0.000 0.506 406 F N 1.611 121.597 119.950 0.061 0.000 2.406 406 F HA 0.456 4.983 4.527 0.001 0.000 0.327 406 F C 0.651 176.498 175.800 0.078 0.000 1.153 406 F CA -0.368 57.679 58.000 0.079 0.000 1.218 406 F CB 0.704 39.779 39.000 0.126 0.000 1.215 406 F HN -0.084 nan 8.300 nan 0.000 0.570 407 D N 2.005 122.586 120.400 0.302 0.000 2.485 407 D HA 0.164 4.805 4.640 0.000 0.000 0.221 407 D C -0.633 175.759 176.300 0.153 0.000 1.112 407 D CA 0.031 54.140 54.000 0.182 0.000 0.911 407 D CB 1.413 42.300 40.800 0.146 0.000 1.019 407 D HN 0.239 nan 8.370 nan 0.000 0.516 408 V N 3.402 123.393 119.914 0.129 0.000 2.509 408 V HA 0.455 4.575 4.120 0.000 0.000 0.284 408 V C -0.357 175.710 176.094 -0.046 0.000 1.047 408 V CA -0.246 62.081 62.300 0.045 0.000 0.952 408 V CB 0.873 32.755 31.823 0.099 0.000 0.988 408 V HN 0.288 nan 8.190 nan 0.000 0.469 409 I N 6.287 126.810 120.570 -0.078 0.000 2.509 409 I HA 0.502 4.672 4.170 0.000 0.000 0.293 409 I C -0.847 175.129 176.117 -0.235 0.000 1.020 409 I CA -0.948 60.244 61.300 -0.181 0.000 1.088 409 I CB 2.161 40.093 38.000 -0.113 0.000 1.267 409 I HN 0.337 nan 8.210 nan 0.000 0.430 410 V N 6.204 125.898 119.914 -0.367 0.000 2.409 410 V HA 0.393 4.514 4.120 0.000 0.000 0.291 410 V C -0.918 174.953 176.094 -0.372 0.000 1.020 410 V CA -0.637 61.499 62.300 -0.273 0.000 0.848 410 V CB 1.248 32.931 31.823 -0.234 0.000 0.990 410 V HN 0.425 nan 8.190 nan 0.000 0.430 411 Y N 3.006 123.270 120.300 -0.059 0.000 2.420 411 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 411 Y C 0.608 176.479 175.900 -0.048 0.000 1.094 411 Y CA -0.696 57.377 58.100 -0.044 0.000 1.126 411 Y CB 1.618 40.064 38.460 -0.023 0.000 1.217 411 Y HN 0.540 nan 8.280 nan 0.000 0.462 412 N N 1.820 120.577 118.700 0.095 0.000 2.240 412 N HA 0.149 4.889 4.740 0.000 0.000 0.302 412 N C -1.658 173.845 175.510 -0.012 0.000 1.106 412 N CA -0.664 52.397 53.050 0.017 0.000 0.778 412 N CB 1.704 40.179 38.487 -0.020 0.000 1.431 412 N HN 0.673 nan 8.380 nan 0.000 0.479 413 D N 0.550 120.903 120.400 -0.078 0.000 2.894 413 D HA -0.160 4.480 4.640 0.000 0.000 0.216 413 D C -0.255 175.990 176.300 -0.092 0.000 1.245 413 D CA 0.829 54.736 54.000 -0.154 0.000 0.728 413 D CB -1.109 39.599 40.800 -0.155 0.000 0.924 413 D HN 0.367 nan 8.370 nan 0.000 0.395 414 C N 1.161 120.424 119.300 -0.061 0.000 2.398 414 C HA 0.559 5.019 4.460 0.000 0.000 0.364 414 C C 1.445 176.425 174.990 -0.017 0.000 1.219 414 C CA -0.691 58.313 59.018 -0.023 0.000 2.312 414 C CB 1.272 29.007 27.740 -0.008 0.000 2.428 414 C HN 0.603 nan 8.230 nan 0.000 0.564 415 S N 0.681 116.379 115.700 -0.003 0.000 2.655 415 S HA 0.186 4.656 4.470 0.000 0.000 0.265 415 S C 0.854 175.470 174.600 0.026 0.000 1.240 415 S CA -0.525 57.685 58.200 0.017 0.000 0.986 415 S CB 0.253 63.460 63.200 0.013 0.000 0.985 415 S HN 0.802 nan 8.310 nan 0.000 0.562 416 C N 0.549 119.871 119.300 0.038 0.000 2.446 416 C HA 0.068 4.529 4.460 0.000 0.000 0.277 416 C C 3.222 178.223 174.990 0.019 0.000 1.275 416 C CA 0.986 60.024 59.018 0.033 0.000 1.727 416 C CB -2.063 25.693 27.740 0.028 0.000 2.010 416 C HN 0.986 nan 8.230 nan 0.000 0.486 417 A N 1.014 123.841 122.820 0.012 0.000 1.883 417 A HA -0.264 4.056 4.320 0.000 0.000 0.217 417 A C 2.063 179.640 177.584 -0.011 0.000 1.186 417 A CA 2.465 54.504 52.037 0.003 0.000 0.624 417 A CB -0.568 18.433 19.000 0.001 0.000 0.822 417 A HN 0.605 nan 8.150 nan 0.000 0.444 418 K N -0.276 120.115 120.400 -0.016 0.000 2.009 418 K HA -0.111 4.209 4.320 0.000 0.000 0.210 418 K C 2.011 178.570 176.600 -0.068 0.000 1.049 418 K CA 2.210 58.472 56.287 -0.042 0.000 0.929 418 K CB -0.461 32.018 32.500 -0.034 0.000 0.714 418 K HN 0.470 nan 8.250 nan 0.000 0.440 419 M N 0.366 119.943 119.600 -0.040 0.000 2.082 419 M HA -0.251 4.229 4.480 0.000 0.000 0.258 419 M C 2.354 178.649 176.300 -0.007 0.000 1.069 419 M CA 1.691 56.973 55.300 -0.031 0.000 1.102 419 M CB -0.465 32.149 32.600 0.023 0.000 1.336 419 M HN 0.234 nan 8.290 nan 0.000 0.404 420 Q N 0.261 120.072 119.800 0.018 0.000 2.030 420 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 420 Q C 1.675 177.629 176.000 -0.076 0.000 0.986 420 Q CA 2.093 57.925 55.803 0.048 0.000 0.843 420 Q CB -0.701 28.078 28.738 0.068 0.000 0.904 420 Q HN 0.566 nan 8.270 nan 0.000 0.420 421 D N 0.346 120.696 120.400 -0.083 0.000 2.097 421 D HA -0.146 4.494 4.640 0.000 0.000 0.195 421 D C 2.091 178.301 176.300 -0.151 0.000 0.989 421 D CA 0.871 54.799 54.000 -0.121 0.000 0.827 421 D CB -0.229 40.524 40.800 -0.078 0.000 0.966 421 D HN 0.161 nan 8.370 nan 0.000 0.456 422 L N -0.097 121.037 121.223 -0.148 0.000 1.990 422 L HA -0.194 4.146 4.340 0.000 0.000 0.213 422 L C 2.381 179.177 176.870 -0.122 0.000 1.072 422 L CA 1.299 56.022 54.840 -0.195 0.000 0.755 422 L CB -0.243 41.595 42.059 -0.368 0.000 0.889 422 L HN 0.210 nan 8.230 nan 0.000 0.432 423 L N -0.362 120.820 121.223 -0.068 0.000 2.093 423 L HA -0.237 4.103 4.340 0.000 0.000 0.208 423 L C 2.679 179.423 176.870 -0.209 0.000 1.085 423 L CA 1.488 56.369 54.840 0.069 0.000 0.755 423 L CB -0.516 41.714 42.059 0.286 0.000 0.904 423 L HN 0.335 nan 8.230 nan 0.000 0.435 424 K N 0.861 120.943 120.400 -0.530 0.000 2.002 424 K HA -0.228 4.092 4.320 0.000 0.000 0.209 424 K C 2.124 178.498 176.600 -0.378 0.000 1.048 424 K CA 1.563 57.406 56.287 -0.741 0.000 0.930 424 K CB 0.020 32.088 32.500 -0.719 0.000 0.714 424 K HN 0.114 nan 8.250 nan 0.000 0.438 425 K N 0.122 120.381 120.400 -0.235 0.000 2.074 425 K HA -0.181 4.139 4.320 0.000 0.000 0.209 425 K C 2.165 178.704 176.600 -0.102 0.000 1.048 425 K CA 1.532 57.737 56.287 -0.136 0.000 0.926 425 K CB -0.258 32.193 32.500 -0.082 0.000 0.713 425 K HN 0.296 nan 8.250 nan 0.000 0.444 426 A N 1.271 124.052 122.820 -0.065 0.000 1.908 426 A HA -0.198 4.123 4.320 0.000 0.000 0.218 426 A C 2.151 179.731 177.584 -0.008 0.000 1.181 426 A CA 2.218 54.283 52.037 0.047 0.000 0.627 426 A CB -0.703 18.418 19.000 0.201 0.000 0.818 426 A HN 0.432 nan 8.150 nan 0.000 0.445 427 S N -0.147 115.326 115.700 -0.379 0.000 2.481 427 S HA -0.091 4.379 4.470 0.000 0.000 0.231 427 S C 1.262 175.732 174.600 -0.216 0.000 0.996 427 S CA 1.170 59.014 58.200 -0.592 0.000 0.942 427 S CB -0.361 62.198 63.200 -1.068 0.000 0.768 427 S HN 0.702 nan 8.310 nan 0.000 0.520 428 E N 0.890 120.994 120.200 -0.159 0.000 2.474 428 E HA 0.155 4.505 4.350 0.000 0.000 0.194 428 E C 0.371 176.927 176.600 -0.073 0.000 1.041 428 E CA -0.035 56.305 56.400 -0.100 0.000 0.874 428 E CB 0.188 29.824 29.700 -0.106 0.000 0.914 428 E HN 0.703 nan 8.360 nan 0.000 0.498 429 E N 1.320 121.469 120.200 -0.085 0.000 2.405 429 E HA 0.051 4.401 4.350 0.000 0.000 0.253 429 E C -0.376 176.072 176.600 -0.253 0.000 1.257 429 E CA -0.240 56.054 56.400 -0.177 0.000 0.960 429 E CB 0.463 30.020 29.700 -0.238 0.000 1.077 429 E HN -0.128 nan 8.360 nan 0.000 0.512 430 D N 0.125 120.361 120.400 -0.272 0.000 2.443 430 D HA 0.069 4.710 4.640 0.000 0.000 0.221 430 D C -0.275 175.878 176.300 -0.244 0.000 1.097 430 D CA -0.137 53.757 54.000 -0.176 0.000 0.865 430 D CB 0.249 41.006 40.800 -0.071 0.000 1.034 430 D HN 0.386 nan 8.370 nan 0.000 0.511 431 H N 2.650 121.746 119.070 0.044 0.000 2.524 431 H HA 0.071 4.628 4.556 0.001 0.000 0.280 431 H C 1.230 176.601 175.328 0.073 0.000 1.018 431 H CA 0.114 56.197 56.048 0.059 0.000 1.165 431 H CB 0.329 30.121 29.762 0.050 0.000 1.411 431 H HN 0.382 nan 8.280 nan 0.000 0.569 432 T N 1.339 115.984 114.554 0.151 0.000 2.653 432 T HA -0.155 4.195 4.350 0.000 0.000 0.268 432 T C 1.560 176.422 174.700 0.270 0.000 1.035 432 T CA 1.312 63.521 62.100 0.181 0.000 1.154 432 T CB -0.016 68.928 68.868 0.127 0.000 0.862 432 T HN 0.457 nan 8.240 nan 0.000 0.441 433 N N 1.238 120.075 118.700 0.228 0.000 2.295 433 N HA 0.372 5.112 4.740 0.000 0.000 0.221 433 N C -0.351 175.345 175.510 0.311 0.000 1.129 433 N CA -0.047 53.192 53.050 0.314 0.000 0.836 433 N CB 0.338 38.936 38.487 0.185 0.000 1.040 433 N HN 0.353 nan 8.380 nan 0.000 0.494 434 A N -0.321 122.593 122.820 0.156 0.000 2.330 434 A HA 0.722 5.043 4.320 0.000 0.000 0.327 434 A C 1.048 178.339 177.584 -0.488 0.000 1.155 434 A CA -0.542 51.492 52.037 -0.005 0.000 0.803 434 A CB 1.176 20.256 19.000 0.134 0.000 1.208 434 A HN 0.139 nan 8.150 nan 0.000 0.477 435 A N 0.913 123.442 122.820 -0.486 0.000 1.969 435 A HA 0.276 4.596 4.320 0.000 0.000 0.218 435 A C 1.188 178.525 177.584 -0.412 0.000 1.169 435 A CA 1.749 53.358 52.037 -0.713 0.000 0.635 435 A CB -1.101 17.760 19.000 -0.232 0.000 0.810 435 A HN 2.244 nan 8.150 nan 0.000 0.445 436 C N -5.828 113.372 119.300 -0.168 0.000 3.253 436 C HA 0.725 5.186 4.460 0.000 0.000 0.361 436 C C -1.227 173.842 174.990 0.133 0.000 1.498 436 C CA -1.281 57.705 59.018 -0.053 0.000 1.163 436 C CB 0.404 28.112 27.740 -0.053 0.000 1.687 436 C HN 0.683 nan 8.230 nan 0.000 0.430 437 F N 1.250 121.142 119.950 -0.097 0.000 2.565 437 F HA 0.832 5.359 4.527 0.001 0.000 0.313 437 F C -0.303 175.324 175.800 -0.288 0.000 1.091 437 F CA 0.125 58.024 58.000 -0.169 0.000 0.915 437 F CB 1.860 40.661 39.000 -0.332 0.000 1.208 437 F HN 1.349 nan 8.300 nan 0.000 0.453 438 A N 3.850 125.787 122.820 -1.472 0.000 2.398 438 A HA 0.703 5.023 4.320 0.000 0.000 0.301 438 A C -1.767 174.912 177.584 -1.509 0.000 1.041 438 A CA -0.616 50.669 52.037 -1.254 0.000 0.711 438 A CB 1.063 19.506 19.000 -0.928 0.000 1.240 438 A HN 1.051 nan 8.150 nan 0.000 0.420 439 C N 3.494 122.117 119.300 -1.128 0.000 2.547 439 C HA 0.841 5.301 4.460 0.000 0.000 0.313 439 C C -0.977 173.837 174.990 -0.294 0.000 1.191 439 C CA -0.566 58.050 59.018 -0.670 0.000 1.474 439 C CB -0.326 27.127 27.740 -0.478 0.000 2.081 439 C HN 0.716 nan 8.230 nan 0.000 0.476 440 I N 5.820 126.256 120.570 -0.223 0.000 2.509 440 I HA 0.499 4.669 4.170 0.000 0.000 0.293 440 I C -0.733 175.378 176.117 -0.011 0.000 1.020 440 I CA -0.538 60.693 61.300 -0.115 0.000 1.088 440 I CB 1.661 39.469 38.000 -0.320 0.000 1.267 440 I HN 0.440 nan 8.210 nan 0.000 0.430 441 L N 7.034 128.292 121.223 0.059 0.000 2.349 441 L HA 0.561 4.902 4.340 0.000 0.000 0.278 441 L C -0.968 175.944 176.870 0.070 0.000 0.996 441 L CA -0.564 54.323 54.840 0.078 0.000 0.825 441 L CB 1.641 43.768 42.059 0.113 0.000 1.243 441 L HN 0.413 nan 8.230 nan 0.000 0.412 442 L N 3.170 124.431 121.223 0.062 0.000 2.353 442 L HA 0.648 4.988 4.340 0.000 0.000 0.270 442 L C -0.123 176.799 176.870 0.086 0.000 1.003 442 L CA 0.041 54.914 54.840 0.055 0.000 0.862 442 L CB 1.514 43.590 42.059 0.029 0.000 1.221 442 L HN 0.683 nan 8.230 nan 0.000 0.430 443 S N 0.259 116.017 115.700 0.097 0.000 2.714 443 S HA 0.448 4.919 4.470 0.000 0.000 0.280 443 S C -1.280 173.346 174.600 0.043 0.000 1.200 443 S CA -0.677 57.622 58.200 0.165 0.000 0.900 443 S CB 1.167 64.552 63.200 0.309 0.000 1.235 443 S HN 0.571 nan 8.310 nan 0.000 0.512 444 H N 0.045 119.166 119.070 0.085 0.000 2.551 444 H HA 0.625 5.181 4.556 -0.000 0.000 0.358 444 H C 0.524 175.970 175.328 0.196 0.000 1.151 444 H CA 0.668 56.645 56.048 -0.117 0.000 1.374 444 H CB 1.081 30.408 29.762 -0.724 0.000 1.473 444 H HN 0.846 nan 8.280 nan 0.000 0.574 445 G N 0.485 109.477 108.800 0.319 0.000 2.682 445 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 445 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 445 G C -1.292 173.751 174.900 0.239 0.000 1.425 445 G CA -0.647 44.641 45.100 0.315 0.000 0.807 445 G HN 0.535 nan 8.290 nan 0.000 0.482 446 E N -0.679 119.615 120.200 0.156 0.000 2.430 446 E HA 0.214 4.564 4.350 0.000 0.000 0.279 446 E C -1.058 175.570 176.600 0.046 0.000 1.003 446 E CA -0.874 55.583 56.400 0.095 0.000 0.801 446 E CB 2.650 32.408 29.700 0.096 0.000 1.313 446 E HN 0.547 nan 8.360 nan 0.000 0.459 447 E N 1.257 121.474 120.200 0.028 0.000 2.729 447 E HA -0.174 4.176 4.350 0.000 0.000 0.246 447 E C -0.430 176.168 176.600 -0.003 0.000 0.984 447 E CA 1.107 57.514 56.400 0.011 0.000 0.951 447 E CB -0.379 29.324 29.700 0.005 0.000 0.914 447 E HN 0.630 nan 8.360 nan 0.000 0.509 448 N N 0.801 119.497 118.700 -0.007 0.000 2.936 448 N HA -0.213 4.527 4.740 0.000 0.000 0.236 448 N C -0.832 174.660 175.510 -0.029 0.000 0.930 448 N CA 0.450 53.486 53.050 -0.022 0.000 0.966 448 N CB -0.512 37.958 38.487 -0.029 0.000 1.090 448 N HN 0.173 nan 8.380 nan 0.000 0.592 449 V N 0.553 120.455 119.914 -0.021 0.000 2.864 449 V HA 0.752 4.873 4.120 0.000 0.000 0.314 449 V C -0.761 175.329 176.094 -0.006 0.000 1.073 449 V CA -0.750 61.523 62.300 -0.044 0.000 0.956 449 V CB 2.221 33.986 31.823 -0.096 0.000 1.023 449 V HN 0.152 nan 8.190 nan 0.000 0.435 450 I N 2.864 123.425 120.570 -0.016 0.000 2.569 450 I HA 0.516 4.686 4.170 0.000 0.000 0.290 450 I C -1.138 175.022 176.117 0.071 0.000 1.088 450 I CA -0.443 60.905 61.300 0.081 0.000 1.047 450 I CB 1.786 39.840 38.000 0.090 0.000 1.237 450 I HN 0.516 nan 8.210 nan 0.000 0.421 451 Y N 4.734 125.121 120.300 0.144 0.000 2.326 451 Y HA 0.633 5.184 4.550 0.001 0.000 0.333 451 Y C 1.055 177.122 175.900 0.278 0.000 1.240 451 Y CA 0.691 58.917 58.100 0.210 0.000 1.365 451 Y CB 1.233 39.839 38.460 0.244 0.000 1.289 451 Y HN 0.671 nan 8.280 nan 0.000 0.548 452 G N 0.819 109.872 108.800 0.422 0.000 2.600 452 G HA2 0.335 4.295 3.960 0.000 0.000 0.303 452 G HA3 0.335 4.295 3.960 0.000 0.000 0.303 452 G C -0.057 175.059 174.900 0.361 0.000 1.253 452 G CA -0.964 44.300 45.100 0.273 0.000 0.974 452 G HN 0.666 nan 8.290 nan 0.000 0.483 453 K N -0.531 119.934 120.400 0.109 0.000 2.147 453 K HA -0.080 4.240 4.320 0.000 0.000 0.205 453 K C 1.164 177.888 176.600 0.207 0.000 1.049 453 K CA 1.430 57.772 56.287 0.091 0.000 0.936 453 K CB -0.035 32.402 32.500 -0.106 0.000 0.722 453 K HN 0.304 nan 8.250 nan 0.000 0.446 454 D N 0.939 121.423 120.400 0.141 0.000 2.087 454 D HA -0.079 4.562 4.640 0.000 0.000 0.192 454 D C 1.264 177.650 176.300 0.144 0.000 0.993 454 D CA 2.109 56.176 54.000 0.113 0.000 0.828 454 D CB -0.012 40.831 40.800 0.072 0.000 0.968 454 D HN 0.499 nan 8.370 nan 0.000 0.448 455 G N -1.742 107.157 108.800 0.165 0.000 2.649 455 G HA2 0.292 4.252 3.960 0.000 0.000 0.078 455 G HA3 0.292 4.252 3.960 0.000 0.000 0.078 455 G C -1.484 173.393 174.900 -0.038 0.000 1.110 455 G CA 0.053 45.227 45.100 0.124 0.000 1.269 455 G HN 0.110 nan 8.290 nan 0.000 0.581 456 V N 0.563 120.368 119.914 -0.182 0.000 2.680 456 V HA 0.809 4.929 4.120 0.000 0.000 0.309 456 V C -0.435 175.566 176.094 -0.155 0.000 1.052 456 V CA 0.107 62.209 62.300 -0.331 0.000 0.908 456 V CB 1.822 33.348 31.823 -0.495 0.000 1.001 456 V HN 1.062 nan 8.190 nan 0.000 0.431 457 T N 5.761 120.241 114.554 -0.123 0.000 2.933 457 T HA 0.563 4.914 4.350 0.000 0.000 0.305 457 T C -3.090 171.576 174.700 -0.055 0.000 1.092 457 T CA -1.797 60.267 62.100 -0.061 0.000 1.008 457 T CB 2.357 71.216 68.868 -0.015 0.000 1.102 457 T HN 0.370 nan 8.240 nan 0.000 0.469 458 P HA 0.287 nan 4.420 nan 0.000 0.267 458 P C 0.992 178.264 177.300 -0.047 0.000 1.209 458 P CA -0.121 62.948 63.100 -0.052 0.000 0.763 458 P CB 0.272 31.939 31.700 -0.055 0.000 0.816 459 I N 2.771 123.312 120.570 -0.049 0.000 2.423 459 I HA -0.277 3.893 4.170 0.000 0.000 0.254 459 I C 2.196 178.247 176.117 -0.110 0.000 1.151 459 I CA 1.532 62.796 61.300 -0.061 0.000 1.421 459 I CB -0.318 37.647 38.000 -0.059 0.000 1.079 459 I HN 0.457 nan 8.210 nan 0.000 0.431 460 K N 0.856 121.192 120.400 -0.106 0.000 2.148 460 K HA -0.186 4.134 4.320 0.000 0.000 0.204 460 K C 1.512 178.027 176.600 -0.142 0.000 1.050 460 K CA 1.435 57.644 56.287 -0.130 0.000 0.942 460 K CB 0.075 32.514 32.500 -0.102 0.000 0.724 460 K HN 0.224 nan 8.250 nan 0.000 0.446 461 D N 0.805 121.134 120.400 -0.119 0.000 2.178 461 D HA -0.125 4.515 4.640 0.000 0.000 0.202 461 D C 1.875 178.058 176.300 -0.195 0.000 0.974 461 D CA 0.845 54.750 54.000 -0.159 0.000 0.841 461 D CB 0.034 40.780 40.800 -0.089 0.000 0.953 461 D HN 0.251 nan 8.370 nan 0.000 0.478 462 L N 0.638 121.833 121.223 -0.048 0.000 2.072 462 L HA -0.106 4.234 4.340 0.000 0.000 0.205 462 L C 2.590 179.568 176.870 0.181 0.000 1.079 462 L CA 1.562 56.480 54.840 0.130 0.000 0.752 462 L CB -0.688 41.447 42.059 0.126 0.000 0.906 462 L HN 0.127 nan 8.230 nan 0.000 0.436 463 T N -3.137 111.368 114.554 -0.082 0.000 3.067 463 T HA 0.065 4.415 4.350 0.000 0.000 0.261 463 T C 1.877 176.603 174.700 0.042 0.000 1.110 463 T CA 0.611 62.610 62.100 -0.169 0.000 1.113 463 T CB -0.062 68.332 68.868 -0.790 0.000 0.917 463 T HN 0.246 nan 8.240 nan 0.000 0.499 464 A N 1.827 124.579 122.820 -0.113 0.000 1.978 464 A HA -0.159 4.161 4.320 0.000 0.000 0.220 464 A C 2.163 179.692 177.584 -0.091 0.000 1.170 464 A CA 1.372 53.331 52.037 -0.130 0.000 0.636 464 A CB -1.070 17.795 19.000 -0.225 0.000 0.810 464 A HN 0.692 nan 8.150 nan 0.000 0.448 465 H N -1.620 117.463 119.070 0.022 0.000 2.492 465 H HA -0.132 4.425 4.556 0.000 0.000 0.296 465 H C 0.695 175.801 175.328 -0.371 0.000 1.095 465 H CA 1.332 57.257 56.048 -0.206 0.000 1.281 465 H CB -0.250 29.296 29.762 -0.360 0.000 1.374 465 H HN 0.644 nan 8.280 nan 0.000 0.545 466 F N 0.377 120.375 119.950 0.080 0.000 2.641 466 F HA 0.203 4.730 4.527 0.001 0.000 0.302 466 F C 1.209 177.024 175.800 0.024 0.000 1.098 466 F CA -0.414 57.605 58.000 0.032 0.000 1.318 466 F CB 0.150 39.191 39.000 0.069 0.000 1.035 466 F HN -0.207 nan 8.300 nan 0.000 0.551 467 R N 0.303 120.881 120.500 0.131 0.000 2.756 467 R HA 0.055 4.395 4.340 0.000 0.000 0.264 467 R C 1.761 178.101 176.300 0.066 0.000 1.026 467 R CA 0.529 56.678 56.100 0.082 0.000 1.121 467 R CB 0.073 30.392 30.300 0.031 0.000 0.999 467 R HN 0.375 nan 8.270 nan 0.000 0.449 468 G N 2.226 111.064 108.800 0.064 0.000 2.556 468 G HA2 -0.373 3.587 3.960 0.000 0.000 0.220 468 G HA3 -0.373 3.587 3.960 0.000 0.000 0.220 468 G C 0.986 175.910 174.900 0.040 0.000 1.156 468 G CA 1.421 46.555 45.100 0.057 0.000 0.766 468 G HN 0.850 nan 8.290 nan 0.000 0.583 469 D N 0.545 120.962 120.400 0.028 0.000 2.178 469 D HA -0.090 4.550 4.640 0.000 0.000 0.202 469 D C 2.198 178.502 176.300 0.007 0.000 0.974 469 D CA 0.663 54.673 54.000 0.017 0.000 0.841 469 D CB -0.501 40.305 40.800 0.011 0.000 0.953 469 D HN 0.403 nan 8.370 nan 0.000 0.478 470 R N -0.975 119.526 120.500 0.001 0.000 2.334 470 R HA 0.246 4.586 4.340 0.000 0.000 0.216 470 R C 0.154 176.428 176.300 -0.042 0.000 0.905 470 R CA -0.025 56.063 56.100 -0.020 0.000 1.064 470 R CB 0.332 30.615 30.300 -0.028 0.000 1.046 470 R HN 0.121 nan 8.270 nan 0.000 0.508 471 C N 1.894 121.184 119.300 -0.016 0.000 3.392 471 C HA 0.252 4.713 4.460 0.000 0.000 0.217 471 C C 1.107 176.115 174.990 0.031 0.000 1.222 471 C CA -0.806 58.200 59.018 -0.019 0.000 1.200 471 C CB -0.062 27.647 27.740 -0.051 0.000 1.818 471 C HN 0.286 nan 8.230 nan 0.000 0.586 472 K N 0.671 121.091 120.400 0.034 0.000 2.089 472 K HA -0.164 4.156 4.320 0.000 0.000 0.210 472 K C 1.900 178.543 176.600 0.073 0.000 1.048 472 K CA 2.270 58.587 56.287 0.049 0.000 0.926 472 K CB -1.144 31.380 32.500 0.040 0.000 0.714 472 K HN 0.853 nan 8.250 nan 0.000 0.448 473 T N -0.587 114.023 114.554 0.092 0.000 3.007 473 T HA -0.029 4.321 4.350 0.000 0.000 0.270 473 T C 1.740 176.519 174.700 0.132 0.000 1.107 473 T CA 0.676 62.853 62.100 0.129 0.000 1.118 473 T CB -0.133 68.832 68.868 0.162 0.000 0.889 473 T HN 0.107 nan 8.240 nan 0.000 0.506 474 L N 0.223 121.497 121.223 0.085 0.000 2.769 474 L HA 0.427 4.768 4.340 0.000 0.000 0.240 474 L C 0.243 177.141 176.870 0.047 0.000 1.163 474 L CA -0.598 54.259 54.840 0.029 0.000 0.962 474 L CB 0.202 42.231 42.059 -0.050 0.000 1.258 474 L HN 0.231 nan 8.230 nan 0.000 0.513 475 L N 0.760 122.026 121.223 0.071 0.000 2.461 475 L HA 0.002 4.342 4.340 0.000 0.000 0.272 475 L C 1.222 178.152 176.870 0.099 0.000 1.197 475 L CA 0.850 55.739 54.840 0.082 0.000 0.836 475 L CB -0.011 42.096 42.059 0.080 0.000 1.105 475 L HN 0.273 nan 8.230 nan 0.000 0.477 476 E N 0.268 120.540 120.200 0.120 0.000 3.547 476 E HA -0.290 4.060 4.350 0.000 0.000 0.300 476 E C -0.439 176.284 176.600 0.205 0.000 0.857 476 E CA 1.041 57.548 56.400 0.179 0.000 1.039 476 E CB -0.847 28.954 29.700 0.169 0.000 1.524 476 E HN 0.598 nan 8.360 nan 0.000 0.457 477 K N 0.810 121.248 120.400 0.064 0.000 2.259 477 K HA 0.370 4.690 4.320 0.000 0.000 0.249 477 K C -2.556 173.900 176.600 -0.239 0.000 0.942 477 K CA -2.055 54.169 56.287 -0.106 0.000 0.816 477 K CB 1.645 34.072 32.500 -0.122 0.000 1.155 477 K HN -0.165 nan 8.250 nan 0.000 0.428 478 P HA 0.036 nan 4.420 nan 0.000 0.271 478 P C -1.284 175.911 177.300 -0.175 0.000 1.226 478 P CA -0.045 62.785 63.100 -0.451 0.000 0.765 478 P CB 0.446 31.752 31.700 -0.656 0.000 0.835 479 K N 3.986 124.340 120.400 -0.076 0.000 2.334 479 K HA 0.425 4.746 4.320 0.000 0.000 0.265 479 K C -0.194 176.337 176.600 -0.115 0.000 1.039 479 K CA -0.488 55.779 56.287 -0.032 0.000 0.920 479 K CB 0.859 33.439 32.500 0.134 0.000 1.160 479 K HN 0.429 nan 8.250 nan 0.000 0.451 480 L N 3.698 124.707 121.223 -0.356 0.000 2.309 480 L HA 0.551 4.891 4.340 0.000 0.000 0.282 480 L C -0.678 175.749 176.870 -0.738 0.000 1.036 480 L CA -0.829 53.780 54.840 -0.386 0.000 0.806 480 L CB 0.487 42.433 42.059 -0.188 0.000 1.220 480 L HN 0.398 nan 8.230 nan 0.000 0.429 481 F N 2.339 122.097 119.950 -0.321 0.000 2.536 481 F HA 0.509 5.036 4.527 0.000 0.000 0.322 481 F C -0.456 175.150 175.800 -0.324 0.000 1.144 481 F CA -0.420 57.448 58.000 -0.220 0.000 0.924 481 F CB 1.456 40.369 39.000 -0.145 0.000 1.181 481 F HN 0.129 nan 8.300 nan 0.000 0.438 482 F N 4.144 124.095 119.950 0.002 0.000 2.436 482 F HA 0.678 5.205 4.527 -0.000 0.000 0.340 482 F C -0.111 175.703 175.800 0.024 0.000 1.113 482 F CA -1.081 56.924 58.000 0.008 0.000 1.022 482 F CB 1.437 40.414 39.000 -0.039 0.000 1.128 482 F HN 0.172 nan 8.300 nan 0.000 0.466 483 I N 2.817 123.496 120.570 0.183 0.000 2.478 483 I HA 0.253 4.423 4.170 0.000 0.000 0.287 483 I C -0.961 175.220 176.117 0.105 0.000 1.042 483 I CA -0.897 60.479 61.300 0.127 0.000 1.067 483 I CB 2.012 40.067 38.000 0.092 0.000 1.233 483 I HN 0.401 nan 8.210 nan 0.000 0.431 484 Q N 6.456 126.310 119.800 0.091 0.000 2.509 484 Q HA 0.795 5.136 4.340 0.000 0.000 0.236 484 Q C -1.333 174.703 176.000 0.061 0.000 1.073 484 Q CA -0.356 55.489 55.803 0.069 0.000 0.867 484 Q CB 1.204 29.975 28.738 0.053 0.000 1.181 484 Q HN 0.772 nan 8.270 nan 0.000 0.526 485 A N 1.715 124.574 122.820 0.064 0.000 2.601 485 A HA 0.627 4.947 4.320 0.000 0.000 0.291 485 A C -0.904 176.722 177.584 0.070 0.000 1.075 485 A CA -0.737 51.344 52.037 0.074 0.000 0.671 485 A CB 0.629 19.693 19.000 0.107 0.000 1.277 485 A HN 0.619 nan 8.150 nan 0.000 0.417 486 C N -0.029 119.320 119.300 0.081 0.000 2.595 486 C HA 0.556 5.017 4.460 0.000 0.000 0.384 486 C C 1.441 176.471 174.990 0.067 0.000 1.289 486 C CA -0.198 58.860 59.018 0.067 0.000 2.372 486 C CB 0.190 27.970 27.740 0.066 0.000 2.593 486 C HN 0.819 nan 8.230 nan 0.000 0.639 487 R N 0.871 121.399 120.500 0.048 0.000 2.629 487 R HA 0.435 4.775 4.340 0.000 0.000 0.408 487 R C 0.423 176.742 176.300 0.031 0.000 1.057 487 R CA 0.257 56.380 56.100 0.039 0.000 1.119 487 R CB 0.602 30.919 30.300 0.028 0.000 1.403 487 R HN 1.025 nan 8.270 nan 0.000 0.576 488 G N -0.218 108.602 108.800 0.034 0.000 2.350 488 G HA2 -0.123 3.837 3.960 0.000 0.000 0.276 488 G HA3 -0.123 3.837 3.960 0.000 0.000 0.276 488 G C 0.105 175.017 174.900 0.020 0.000 1.313 488 G CA -0.055 45.060 45.100 0.024 0.000 0.903 488 G HN -0.017 nan 8.290 nan 0.000 0.490 489 T N -1.898 112.663 114.554 0.012 0.000 3.040 489 T HA 0.399 4.750 4.350 0.000 0.000 0.266 489 T C 0.492 175.195 174.700 0.005 0.000 1.005 489 T CA 0.539 62.643 62.100 0.007 0.000 0.906 489 T CB 0.311 69.180 68.868 0.001 0.000 1.082 489 T HN 0.530 nan 8.240 nan 0.000 0.531 490 E N 1.204 121.408 120.200 0.007 0.000 2.418 490 E HA 0.405 4.755 4.350 0.000 0.000 0.261 490 E C -0.793 175.811 176.600 0.007 0.000 1.070 490 E CA -0.025 56.379 56.400 0.006 0.000 0.931 490 E CB 0.733 30.436 29.700 0.006 0.000 0.954 490 E HN 0.380 nan 8.360 nan 0.000 0.439 491 L N 1.829 123.055 121.223 0.005 0.000 2.362 491 L HA 0.259 4.599 4.340 0.000 0.000 0.275 491 L C -0.256 176.617 176.870 0.006 0.000 0.998 491 L CA -0.727 54.117 54.840 0.006 0.000 0.820 491 L CB 1.772 43.833 42.059 0.004 0.000 1.270 491 L HN 0.439 nan 8.230 nan 0.000 0.415 492 D N 2.552 122.956 120.400 0.007 0.000 2.380 492 D HA 0.048 4.689 4.640 0.000 0.000 0.230 492 D C 0.225 176.529 176.300 0.006 0.000 1.154 492 D CA -0.106 53.898 54.000 0.007 0.000 0.859 492 D CB 1.240 42.045 40.800 0.008 0.000 1.045 492 D HN 0.522 nan 8.370 nan 0.000 0.495 493 D N 2.816 123.219 120.400 0.005 0.000 2.144 493 D HA 0.008 4.648 4.640 0.000 0.000 0.200 493 D C 1.360 177.662 176.300 0.004 0.000 0.978 493 D CA 0.989 54.991 54.000 0.004 0.000 0.833 493 D CB 0.313 41.115 40.800 0.003 0.000 0.961 493 D HN 0.716 nan 8.370 nan 0.000 0.470 494 G N 0.407 109.209 108.800 0.005 0.000 2.526 494 G HA2 0.007 3.967 3.960 0.000 0.000 0.250 494 G HA3 0.007 3.967 3.960 0.000 0.000 0.250 494 G C -1.150 173.752 174.900 0.004 0.000 1.289 494 G CA -0.258 44.845 45.100 0.005 0.000 0.947 494 G HN 0.266 nan 8.290 nan 0.000 0.517 495 I N -0.795 119.777 120.570 0.004 0.000 3.021 495 I HA 0.663 4.833 4.170 0.000 0.000 0.305 495 I C 0.011 176.130 176.117 0.003 0.000 1.434 495 I CA 0.937 62.239 61.300 0.003 0.000 0.969 495 I CB 1.851 39.853 38.000 0.003 0.000 1.328 495 I HN 1.838 nan 8.210 nan 0.000 0.486 496 Q N 0.000 119.802 119.800 0.003 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 496 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 496 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481