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 3ibf_1_C DATA FIRST_RESID 352 DATA SEQUENCE RDRVPTYQYN MNFEKLGKCI IINNKNFDKV TGMGVRNGTD KDAEALFKCF DATA SEQUENCE RSLGFDVIVY NDCSCAKMQD LLKKASEEDH TNAACFACIL LSHGEENVIY DATA SEQUENCE GKDGVTPIKD LTAHFRGDRC KTLLEKPKLF FIQACRGTEL DDGIQ 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 352 R HA 0.000 nan 4.340 nan 0.000 0.208 352 R C 0.000 176.307 176.300 0.012 0.000 0.893 352 R CA 0.000 56.105 56.100 0.009 0.000 0.921 352 R CB 0.000 30.303 30.300 0.005 0.000 0.687 353 D N 1.840 122.248 120.400 0.012 0.000 2.329 353 D HA 0.259 4.900 4.640 0.001 0.000 0.232 353 D C -0.591 175.727 176.300 0.031 0.000 1.088 353 D CA -0.548 53.463 54.000 0.019 0.000 0.835 353 D CB 1.320 42.129 40.800 0.014 0.000 1.078 353 D HN 0.263 nan 8.370 nan 0.000 0.495 354 R N 1.827 122.349 120.500 0.038 0.000 2.893 354 R HA 0.215 4.556 4.340 0.001 0.000 0.243 354 R C -0.059 176.284 176.300 0.071 0.000 1.481 354 R CA -0.460 55.672 56.100 0.053 0.000 1.250 354 R CB 0.368 30.695 30.300 0.045 0.000 1.213 354 R HN 0.308 nan 8.270 nan 0.000 0.609 355 V N 4.648 124.626 119.914 0.106 0.000 2.763 355 V HA -0.037 4.084 4.120 0.001 0.000 0.306 355 V C -1.096 175.103 176.094 0.175 0.000 1.059 355 V CA -0.939 61.462 62.300 0.167 0.000 1.138 355 V CB 0.542 32.511 31.823 0.243 0.000 0.940 355 V HN 0.474 nan 8.190 nan 0.000 0.489 356 P HA -0.229 nan 4.420 nan 0.000 0.249 356 P C 0.536 177.775 177.300 -0.102 0.000 0.857 356 P CA 1.476 64.560 63.100 -0.026 0.000 1.100 356 P CB -0.177 31.480 31.700 -0.071 0.000 0.761 357 T N -0.864 113.512 114.554 -0.298 0.000 3.471 357 T HA 0.262 4.613 4.350 0.001 0.000 0.355 357 T C -0.366 174.044 174.700 -0.484 0.000 1.775 357 T CA 0.192 62.111 62.100 -0.301 0.000 1.305 357 T CB -0.888 67.835 68.868 -0.242 0.000 1.171 357 T HN 0.147 nan 8.240 nan 0.000 0.776 358 Y N 0.656 120.926 120.300 -0.049 0.000 2.626 358 Y HA 0.356 4.906 4.550 0.001 0.000 0.248 358 Y C 0.923 176.763 175.900 -0.099 0.000 1.147 358 Y CA -0.822 57.234 58.100 -0.073 0.000 1.219 358 Y CB 0.579 39.012 38.460 -0.044 0.000 1.279 358 Y HN 0.363 nan 8.280 nan 0.000 0.541 359 Q N -0.807 118.997 119.800 0.006 0.000 2.377 359 Q HA 0.378 4.719 4.340 0.001 0.000 0.271 359 Q C -1.417 174.569 176.000 -0.022 0.000 1.077 359 Q CA -1.151 54.655 55.803 0.005 0.000 0.820 359 Q CB 2.042 30.821 28.738 0.068 0.000 1.347 359 Q HN 0.107 nan 8.270 nan 0.000 0.444 360 Y N 1.271 121.618 120.300 0.078 0.000 2.425 360 Y HA 0.002 4.553 4.550 0.001 0.000 0.331 360 Y C 0.631 176.594 175.900 0.104 0.000 1.157 360 Y CA -0.046 58.107 58.100 0.089 0.000 1.372 360 Y CB 0.374 38.886 38.460 0.087 0.000 1.253 360 Y HN 0.570 nan 8.280 nan 0.000 0.536 361 N N 3.329 122.216 118.700 0.312 0.000 2.438 361 N HA 0.005 4.745 4.740 0.001 0.000 0.267 361 N C -0.188 175.534 175.510 0.353 0.000 1.222 361 N CA 0.148 53.351 53.050 0.255 0.000 0.930 361 N CB 0.400 39.017 38.487 0.217 0.000 1.083 361 N HN 0.464 nan 8.380 nan 0.000 0.476 362 M N 1.877 121.622 119.600 0.242 0.000 2.560 362 M HA 0.128 4.609 4.480 0.001 0.000 0.297 362 M C 0.101 176.538 176.300 0.228 0.000 1.201 362 M CA -0.124 55.321 55.300 0.241 0.000 0.973 362 M CB -1.545 31.130 32.600 0.125 0.000 1.401 362 M HN 0.504 nan 8.290 nan 0.000 0.497 363 N N 1.116 119.915 118.700 0.165 0.000 3.083 363 N HA 0.336 5.076 4.740 0.001 0.000 0.260 363 N C -1.544 173.869 175.510 -0.162 0.000 1.163 363 N CA 0.111 53.157 53.050 -0.006 0.000 1.060 363 N CB 0.148 38.575 38.487 -0.099 0.000 1.345 363 N HN -0.085 nan 8.380 nan 0.000 0.515 364 F N -0.699 119.257 119.950 0.011 0.000 2.640 364 F HA 0.351 4.879 4.527 0.001 0.000 0.324 364 F C 1.650 177.454 175.800 0.008 0.000 1.077 364 F CA -0.978 57.032 58.000 0.016 0.000 0.965 364 F CB 1.220 40.236 39.000 0.026 0.000 1.351 364 F HN 0.164 nan 8.300 nan 0.000 0.487 365 E N 0.463 120.801 120.200 0.230 0.000 2.085 365 E HA -0.168 4.183 4.350 0.001 0.000 0.194 365 E C -0.302 176.361 176.600 0.105 0.000 0.994 365 E CA 1.392 57.867 56.400 0.125 0.000 0.801 365 E CB 0.215 29.982 29.700 0.112 0.000 0.743 365 E HN 0.536 nan 8.360 nan 0.000 0.453 366 K N -1.249 119.225 120.400 0.123 0.000 2.482 366 K HA 0.208 4.529 4.320 0.001 0.000 0.257 366 K C 0.314 176.921 176.600 0.012 0.000 0.969 366 K CA -0.687 55.635 56.287 0.058 0.000 0.842 366 K CB 1.302 33.836 32.500 0.056 0.000 1.359 366 K HN -0.105 nan 8.250 nan 0.000 0.441 367 L N 0.671 121.844 121.223 -0.083 0.000 2.141 367 L HA 0.156 4.497 4.340 0.001 0.000 0.209 367 L C 0.541 177.292 176.870 -0.198 0.000 1.094 367 L CA 2.600 57.298 54.840 -0.237 0.000 0.763 367 L CB -0.615 41.141 42.059 -0.504 0.000 0.908 367 L HN 1.128 nan 8.230 nan 0.000 0.437 368 G N -1.004 107.779 108.800 -0.028 0.000 2.353 368 G HA2 -0.015 3.945 3.960 0.001 0.000 0.424 368 G HA3 -0.015 3.945 3.960 0.001 0.000 0.424 368 G C -1.362 173.765 174.900 0.379 0.000 1.320 368 G CA -0.369 44.846 45.100 0.192 0.000 0.995 368 G HN 0.284 nan 8.290 nan 0.000 0.580 369 K N -1.184 119.477 120.400 0.434 0.000 2.143 369 K HA 0.623 4.944 4.320 0.001 0.000 0.272 369 K C -0.434 176.248 176.600 0.138 0.000 1.001 369 K CA -0.434 56.073 56.287 0.368 0.000 0.915 369 K CB 1.316 34.091 32.500 0.459 0.000 1.047 369 K HN 0.999 nan 8.250 nan 0.000 0.458 370 C N 7.075 126.371 119.300 -0.006 0.000 2.321 370 C HA 0.532 4.992 4.460 0.001 0.000 0.323 370 C C -0.660 174.174 174.990 -0.260 0.000 1.191 370 C CA -0.816 57.964 59.018 -0.397 0.000 1.455 370 C CB -0.998 26.418 27.740 -0.539 0.000 2.083 370 C HN 0.843 nan 8.230 nan 0.000 0.442 371 I N 6.874 127.265 120.570 -0.298 0.000 2.331 371 I HA 0.422 4.592 4.170 0.001 0.000 0.292 371 I C -0.135 175.903 176.117 -0.131 0.000 0.998 371 I CA -0.072 61.193 61.300 -0.059 0.000 1.267 371 I CB 1.137 39.203 38.000 0.110 0.000 1.386 371 I HN 0.527 nan 8.210 nan 0.000 0.476 372 I N 7.539 128.091 120.570 -0.029 0.000 2.389 372 I HA 0.388 4.559 4.170 0.001 0.000 0.288 372 I C -0.366 175.797 176.117 0.077 0.000 0.999 372 I CA -0.453 60.813 61.300 -0.057 0.000 1.129 372 I CB 1.701 39.639 38.000 -0.104 0.000 1.288 372 I HN 0.385 nan 8.210 nan 0.000 0.444 373 I N 5.806 126.407 120.570 0.052 0.000 2.330 373 I HA 0.198 4.369 4.170 0.001 0.000 0.286 373 I C -0.207 175.939 176.117 0.048 0.000 1.025 373 I CA -0.369 60.981 61.300 0.084 0.000 1.197 373 I CB 1.024 39.060 38.000 0.060 0.000 1.358 373 I HN 0.500 nan 8.210 nan 0.000 0.467 374 N N 6.108 124.831 118.700 0.039 0.000 2.678 374 N HA 0.186 4.926 4.740 0.001 0.000 0.231 374 N C -0.888 174.611 175.510 -0.019 0.000 1.038 374 N CA -0.345 52.711 53.050 0.010 0.000 0.932 374 N CB 0.317 38.801 38.487 -0.004 0.000 1.176 374 N HN 0.340 nan 8.380 nan 0.000 0.511 375 N N 2.456 121.146 118.700 -0.017 0.000 2.439 375 N HA 0.117 4.857 4.740 0.001 0.000 0.249 375 N C 0.565 175.992 175.510 -0.138 0.000 1.003 375 N CA -0.092 52.874 53.050 -0.139 0.000 0.942 375 N CB 1.704 40.140 38.487 -0.085 0.000 1.115 375 N HN 0.594 nan 8.380 nan 0.000 0.505 376 K N 1.690 121.960 120.400 -0.217 0.000 2.306 376 K HA 0.211 4.531 4.320 0.001 0.000 0.200 376 K C -0.374 176.191 176.600 -0.058 0.000 1.083 376 K CA 0.305 56.556 56.287 -0.061 0.000 0.959 376 K CB 0.462 32.942 32.500 -0.034 0.000 0.994 376 K HN 0.342 nan 8.250 nan 0.000 0.492 377 N N 0.710 119.242 118.700 -0.281 0.000 2.372 377 N HA 0.247 4.988 4.740 0.001 0.000 0.291 377 N C -1.339 173.937 175.510 -0.389 0.000 1.024 377 N CA -0.228 52.736 53.050 -0.144 0.000 0.873 377 N CB 1.275 39.718 38.487 -0.073 0.000 1.206 377 N HN -0.071 nan 8.380 nan 0.000 0.486 378 F N -0.176 119.807 119.950 0.054 0.000 2.561 378 F HA 0.290 4.818 4.527 0.001 0.000 0.321 378 F C 0.720 176.549 175.800 0.048 0.000 1.065 378 F CA -1.032 57.008 58.000 0.066 0.000 0.934 378 F CB 0.944 39.995 39.000 0.085 0.000 1.215 378 F HN 0.168 nan 8.300 nan 0.000 0.471 379 D N 1.529 122.060 120.400 0.218 0.000 2.472 379 D HA -0.028 4.613 4.640 0.001 0.000 0.237 379 D C 1.216 177.591 176.300 0.126 0.000 1.141 379 D CA 0.202 54.283 54.000 0.136 0.000 0.875 379 D CB 0.880 41.749 40.800 0.114 0.000 1.192 379 D HN 0.547 nan 8.370 nan 0.000 0.450 380 K N 1.787 122.236 120.400 0.083 0.000 2.074 380 K HA -0.174 4.146 4.320 0.001 0.000 0.209 380 K C 1.762 178.391 176.600 0.049 0.000 1.048 380 K CA 1.422 57.744 56.287 0.058 0.000 0.926 380 K CB -0.102 32.423 32.500 0.041 0.000 0.713 380 K HN 0.421 nan 8.250 nan 0.000 0.444 381 V N -0.354 119.594 119.914 0.056 0.000 2.594 381 V HA -0.198 3.922 4.120 0.001 0.000 0.253 381 V C 2.267 178.397 176.094 0.060 0.000 1.069 381 V CA 2.286 64.616 62.300 0.050 0.000 1.082 381 V CB -1.735 30.119 31.823 0.051 0.000 0.680 381 V HN 0.469 nan 8.190 nan 0.000 0.469 382 T N -2.411 112.196 114.554 0.089 0.000 3.007 382 T HA 0.206 4.557 4.350 0.001 0.000 0.270 382 T C 1.886 176.598 174.700 0.020 0.000 1.107 382 T CA 1.349 63.519 62.100 0.116 0.000 1.118 382 T CB -0.309 68.681 68.868 0.203 0.000 0.889 382 T HN 1.650 nan 8.240 nan 0.000 0.506 383 G N 1.003 109.791 108.800 -0.019 0.000 2.184 383 G HA2 -0.238 3.722 3.960 0.001 0.000 0.264 383 G HA3 -0.238 3.722 3.960 0.001 0.000 0.264 383 G C 0.119 174.908 174.900 -0.185 0.000 0.975 383 G CA 0.364 45.419 45.100 -0.075 0.000 0.642 383 G HN 0.495 nan 8.290 nan 0.000 0.536 384 M N 1.048 120.481 119.600 -0.278 0.000 2.250 384 M HA 0.564 5.044 4.480 0.001 0.000 0.344 384 M C 1.092 177.256 176.300 -0.226 0.000 1.150 384 M CA -0.318 54.658 55.300 -0.539 0.000 1.147 384 M CB 0.613 32.606 32.600 -1.012 0.000 1.498 384 M HN 0.304 nan 8.290 nan 0.000 0.461 385 G N 1.130 109.826 108.800 -0.174 0.000 2.521 385 G HA2 0.566 4.527 3.960 0.001 0.000 0.323 385 G HA3 0.566 4.527 3.960 0.001 0.000 0.323 385 G C -0.688 174.352 174.900 0.232 0.000 1.211 385 G CA -0.683 44.447 45.100 0.050 0.000 0.979 385 G HN 0.528 nan 8.290 nan 0.000 0.490 386 V N 0.247 120.272 119.914 0.186 0.000 2.788 386 V HA 0.058 4.178 4.120 0.001 0.000 0.307 386 V C 0.765 176.946 176.094 0.145 0.000 1.069 386 V CA 0.445 62.860 62.300 0.192 0.000 1.173 386 V CB 0.740 32.628 31.823 0.108 0.000 0.925 386 V HN 0.633 nan 8.190 nan 0.000 0.492 387 R N 3.571 124.146 120.500 0.124 0.000 3.436 387 R HA 0.245 4.585 4.340 0.001 0.000 0.247 387 R C -0.239 176.077 176.300 0.026 0.000 1.434 387 R CA -0.447 55.667 56.100 0.024 0.000 1.543 387 R CB -0.144 30.126 30.300 -0.050 0.000 1.289 387 R HN 0.657 nan 8.270 nan 0.000 0.664 388 N N 0.890 119.608 118.700 0.030 0.000 2.412 388 N HA -0.025 4.715 4.740 0.001 0.000 0.258 388 N C 1.252 176.770 175.510 0.014 0.000 1.236 388 N CA 1.369 54.433 53.050 0.022 0.000 0.882 388 N CB 1.284 39.785 38.487 0.022 0.000 1.066 388 N HN 0.789 nan 8.380 nan 0.000 0.465 389 G N 0.947 109.754 108.800 0.012 0.000 2.213 389 G HA2 -0.314 3.647 3.960 0.001 0.000 0.226 389 G HA3 -0.314 3.647 3.960 0.001 0.000 0.226 389 G C 1.025 175.930 174.900 0.009 0.000 0.992 389 G CA 0.514 45.620 45.100 0.010 0.000 0.632 389 G HN 0.577 nan 8.290 nan 0.000 0.511 390 T N 0.376 114.935 114.554 0.008 0.000 2.867 390 T HA -0.003 4.347 4.350 0.001 0.000 0.268 390 T C 1.999 176.705 174.700 0.009 0.000 1.057 390 T CA 2.082 64.186 62.100 0.007 0.000 1.136 390 T CB -0.306 68.566 68.868 0.006 0.000 0.874 390 T HN 0.365 nan 8.240 nan 0.000 0.466 391 D N 0.849 121.254 120.400 0.009 0.000 2.144 391 D HA -0.072 4.568 4.640 0.001 0.000 0.199 391 D C 2.070 178.383 176.300 0.023 0.000 0.984 391 D CA 0.970 54.978 54.000 0.012 0.000 0.834 391 D CB -0.222 40.583 40.800 0.008 0.000 0.955 391 D HN 0.450 nan 8.370 nan 0.000 0.465 392 K N 0.670 121.082 120.400 0.019 0.000 2.057 392 K HA -0.147 4.173 4.320 0.001 0.000 0.207 392 K C 1.430 178.043 176.600 0.023 0.000 1.049 392 K CA 1.351 57.651 56.287 0.021 0.000 0.931 392 K CB 0.212 32.721 32.500 0.014 0.000 0.714 392 K HN -0.072 nan 8.250 nan 0.000 0.440 393 D N 0.211 120.622 120.400 0.018 0.000 2.117 393 D HA -0.121 4.519 4.640 0.001 0.000 0.198 393 D C 1.805 178.118 176.300 0.023 0.000 0.982 393 D CA 1.324 55.334 54.000 0.016 0.000 0.828 393 D CB -0.196 40.610 40.800 0.011 0.000 0.967 393 D HN 0.358 nan 8.370 nan 0.000 0.464 394 A N 1.148 123.986 122.820 0.029 0.000 1.933 394 A HA -0.180 4.140 4.320 0.001 0.000 0.218 394 A C 2.117 179.774 177.584 0.122 0.000 1.175 394 A CA 1.225 53.289 52.037 0.045 0.000 0.628 394 A CB -0.248 18.767 19.000 0.024 0.000 0.814 394 A HN 0.033 nan 8.150 nan 0.000 0.444 395 E N -0.211 120.063 120.200 0.123 0.000 2.046 395 E HA -0.070 4.281 4.350 0.001 0.000 0.190 395 E C 2.412 179.063 176.600 0.085 0.000 0.982 395 E CA 1.111 57.630 56.400 0.198 0.000 0.800 395 E CB -0.389 29.388 29.700 0.128 0.000 0.756 395 E HN 0.517 nan 8.360 nan 0.000 0.449 396 A N 1.190 124.027 122.820 0.028 0.000 1.902 396 A HA -0.148 4.172 4.320 0.001 0.000 0.217 396 A C 2.385 179.954 177.584 -0.024 0.000 1.181 396 A CA 1.082 53.107 52.037 -0.021 0.000 0.623 396 A CB -0.697 18.297 19.000 -0.009 0.000 0.818 396 A HN 0.184 nan 8.150 nan 0.000 0.443 397 L N -1.492 119.746 121.223 0.026 0.000 2.027 397 L HA -0.146 4.195 4.340 0.001 0.000 0.206 397 L C 2.586 179.524 176.870 0.113 0.000 1.074 397 L CA 1.803 56.683 54.840 0.066 0.000 0.745 397 L CB -0.680 41.367 42.059 -0.020 0.000 0.898 397 L HN 0.611 nan 8.230 nan 0.000 0.433 398 F N 1.183 121.129 119.950 -0.005 0.000 2.095 398 F HA -0.230 4.298 4.527 0.001 0.000 0.298 398 F C 2.338 178.168 175.800 0.050 0.000 1.104 398 F CA 1.525 59.525 58.000 -0.001 0.000 1.232 398 F CB -0.588 38.393 39.000 -0.032 0.000 0.987 398 F HN -0.146 nan 8.300 nan 0.000 0.475 399 K N 0.134 119.916 120.400 -1.028 0.000 2.009 399 K HA -0.231 4.090 4.320 0.001 0.000 0.210 399 K C 2.432 178.818 176.600 -0.356 0.000 1.049 399 K CA 1.765 57.506 56.287 -0.911 0.000 0.929 399 K CB -1.199 30.945 32.500 -0.592 0.000 0.714 399 K HN 0.488 nan 8.250 nan 0.000 0.440 400 C N 0.560 119.742 119.300 -0.197 0.000 2.367 400 C HA -0.184 4.276 4.460 0.001 0.000 0.276 400 C C 2.400 177.321 174.990 -0.115 0.000 1.195 400 C CA 0.989 59.929 59.018 -0.131 0.000 1.756 400 C CB -1.061 26.624 27.740 -0.091 0.000 2.046 400 C HN 0.401 nan 8.230 nan 0.000 0.453 401 F N 0.690 120.570 119.950 -0.117 0.000 2.451 401 F HA 0.035 4.562 4.527 0.000 0.000 0.299 401 F C 2.515 178.390 175.800 0.124 0.000 1.101 401 F CA 1.522 59.517 58.000 -0.009 0.000 1.436 401 F CB -0.575 38.307 39.000 -0.197 0.000 1.074 401 F HN 0.287 nan 8.300 nan 0.000 0.553 402 R N -0.658 119.943 120.500 0.169 0.000 2.090 402 R HA -0.100 4.241 4.340 0.001 0.000 0.228 402 R C 2.444 178.780 176.300 0.060 0.000 1.110 402 R CA 1.309 57.494 56.100 0.141 0.000 0.973 402 R CB -0.450 29.895 30.300 0.075 0.000 0.869 402 R HN 0.075 nan 8.270 nan 0.000 0.440 403 S N 0.735 116.425 115.700 -0.017 0.000 2.383 403 S HA -0.056 4.415 4.470 0.001 0.000 0.229 403 S C 1.766 176.343 174.600 -0.039 0.000 1.030 403 S CA 1.069 59.241 58.200 -0.046 0.000 1.002 403 S CB -0.115 63.032 63.200 -0.088 0.000 0.829 403 S HN 0.331 nan 8.310 nan 0.000 0.467 404 L N -0.061 121.144 121.223 -0.029 0.000 2.362 404 L HA 0.083 4.423 4.340 0.001 0.000 0.219 404 L C 1.765 178.577 176.870 -0.096 0.000 1.134 404 L CA 0.783 55.589 54.840 -0.057 0.000 0.807 404 L CB -0.390 41.653 42.059 -0.026 0.000 0.927 404 L HN 0.578 nan 8.230 nan 0.000 0.447 405 G N -1.391 107.391 108.800 -0.030 0.000 2.175 405 G HA2 -0.224 3.736 3.960 0.001 0.000 0.182 405 G HA3 -0.224 3.736 3.960 0.001 0.000 0.182 405 G C 0.036 174.893 174.900 -0.072 0.000 1.003 405 G CA -0.722 44.335 45.100 -0.073 0.000 0.666 405 G HN 0.075 nan 8.290 nan 0.000 0.506 406 F N 1.812 121.795 119.950 0.055 0.000 2.410 406 F HA 0.437 4.965 4.527 0.001 0.000 0.334 406 F C 0.562 176.414 175.800 0.086 0.000 1.134 406 F CA -0.313 57.737 58.000 0.083 0.000 1.227 406 F CB 0.774 39.858 39.000 0.141 0.000 1.194 406 F HN -0.074 nan 8.300 nan 0.000 0.571 407 D N 2.505 123.087 120.400 0.302 0.000 2.456 407 D HA 0.182 4.823 4.640 0.001 0.000 0.219 407 D C -0.475 175.935 176.300 0.184 0.000 1.126 407 D CA 0.068 54.185 54.000 0.196 0.000 0.890 407 D CB 1.372 42.264 40.800 0.153 0.000 1.025 407 D HN 0.255 nan 8.370 nan 0.000 0.511 408 V N 2.884 122.898 119.914 0.167 0.000 2.539 408 V HA 0.552 4.672 4.120 0.001 0.000 0.292 408 V C -0.478 175.626 176.094 0.017 0.000 1.045 408 V CA -0.426 61.933 62.300 0.098 0.000 0.945 408 V CB 1.226 33.140 31.823 0.150 0.000 0.993 408 V HN 0.316 nan 8.190 nan 0.000 0.464 409 I N 6.030 126.583 120.570 -0.029 0.000 2.466 409 I HA 0.482 4.653 4.170 0.001 0.000 0.289 409 I C -0.841 175.176 176.117 -0.167 0.000 1.026 409 I CA -0.900 60.326 61.300 -0.125 0.000 1.078 409 I CB 2.151 40.112 38.000 -0.064 0.000 1.249 409 I HN 0.380 nan 8.210 nan 0.000 0.429 410 V N 6.293 126.032 119.914 -0.291 0.000 2.370 410 V HA 0.380 4.500 4.120 0.001 0.000 0.283 410 V C -0.884 175.024 176.094 -0.310 0.000 1.023 410 V CA -0.661 61.509 62.300 -0.217 0.000 0.857 410 V CB 1.073 32.771 31.823 -0.209 0.000 0.985 410 V HN 0.415 nan 8.190 nan 0.000 0.443 411 Y N 3.100 123.363 120.300 -0.062 0.000 2.360 411 Y HA 0.501 5.052 4.550 0.001 0.000 0.337 411 Y C 0.639 176.507 175.900 -0.054 0.000 1.039 411 Y CA -0.609 57.462 58.100 -0.047 0.000 1.109 411 Y CB 1.540 39.986 38.460 -0.023 0.000 1.201 411 Y HN 0.559 nan 8.280 nan 0.000 0.458 412 N N 2.612 121.357 118.700 0.075 0.000 2.314 412 N HA 0.142 4.882 4.740 0.001 0.000 0.304 412 N C -1.423 174.080 175.510 -0.012 0.000 1.073 412 N CA -0.612 52.443 53.050 0.008 0.000 0.822 412 N CB 1.506 39.974 38.487 -0.032 0.000 1.280 412 N HN 0.678 nan 8.380 nan 0.000 0.489 413 D N 0.538 120.893 120.400 -0.076 0.000 2.886 413 D HA -0.159 4.482 4.640 0.001 0.000 0.221 413 D C -0.307 175.940 176.300 -0.088 0.000 1.227 413 D CA 0.779 54.692 54.000 -0.146 0.000 0.746 413 D CB -1.147 39.565 40.800 -0.147 0.000 0.935 413 D HN 0.372 nan 8.370 nan 0.000 0.399 414 C N 1.231 120.497 119.300 -0.056 0.000 2.466 414 C HA 0.526 4.987 4.460 0.001 0.000 0.379 414 C C 1.493 176.475 174.990 -0.014 0.000 1.251 414 C CA -0.711 58.297 59.018 -0.017 0.000 2.263 414 C CB 1.087 28.824 27.740 -0.005 0.000 2.511 414 C HN 0.594 nan 8.230 nan 0.000 0.573 415 S N 1.129 116.830 115.700 0.002 0.000 2.655 415 S HA 0.157 4.627 4.470 0.001 0.000 0.265 415 S C 0.922 175.542 174.600 0.032 0.000 1.240 415 S CA -0.496 57.717 58.200 0.022 0.000 0.986 415 S CB 0.208 63.419 63.200 0.018 0.000 0.985 415 S HN 0.807 nan 8.310 nan 0.000 0.562 416 C N 0.569 119.896 119.300 0.044 0.000 2.453 416 C HA 0.072 4.533 4.460 0.001 0.000 0.277 416 C C 3.243 178.248 174.990 0.026 0.000 1.262 416 C CA 0.978 60.020 59.018 0.041 0.000 1.718 416 C CB -2.076 25.685 27.740 0.035 0.000 2.031 416 C HN 0.988 nan 8.230 nan 0.000 0.480 417 A N 0.772 123.602 122.820 0.018 0.000 1.940 417 A HA -0.246 4.075 4.320 0.001 0.000 0.219 417 A C 2.061 179.642 177.584 -0.005 0.000 1.176 417 A CA 2.401 54.443 52.037 0.008 0.000 0.631 417 A CB -0.504 18.500 19.000 0.005 0.000 0.814 417 A HN 0.551 nan 8.150 nan 0.000 0.446 418 K N -0.186 120.209 120.400 -0.008 0.000 2.057 418 K HA -0.038 4.282 4.320 0.001 0.000 0.207 418 K C 1.926 178.489 176.600 -0.062 0.000 1.049 418 K CA 2.019 58.287 56.287 -0.032 0.000 0.931 418 K CB -0.461 32.026 32.500 -0.022 0.000 0.714 418 K HN 0.511 nan 8.250 nan 0.000 0.440 419 M N 0.213 119.792 119.600 -0.034 0.000 2.086 419 M HA -0.188 4.293 4.480 0.001 0.000 0.261 419 M C 2.216 178.521 176.300 0.008 0.000 1.067 419 M CA 1.504 56.788 55.300 -0.027 0.000 1.116 419 M CB -0.338 32.278 32.600 0.027 0.000 1.348 419 M HN 0.138 nan 8.290 nan 0.000 0.407 420 Q N 0.333 120.154 119.800 0.034 0.000 2.061 420 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 420 Q C 1.639 177.605 176.000 -0.056 0.000 0.984 420 Q CA 1.977 57.825 55.803 0.075 0.000 0.846 420 Q CB -0.624 28.165 28.738 0.085 0.000 0.902 420 Q HN 0.549 nan 8.270 nan 0.000 0.421 421 D N 0.417 120.773 120.400 -0.073 0.000 2.097 421 D HA -0.133 4.508 4.640 0.001 0.000 0.195 421 D C 2.048 178.268 176.300 -0.135 0.000 0.989 421 D CA 0.789 54.720 54.000 -0.114 0.000 0.827 421 D CB -0.162 40.595 40.800 -0.072 0.000 0.966 421 D HN 0.190 nan 8.370 nan 0.000 0.456 422 L N -0.103 121.041 121.223 -0.131 0.000 2.012 422 L HA -0.145 4.196 4.340 0.001 0.000 0.210 422 L C 2.218 179.036 176.870 -0.087 0.000 1.073 422 L CA 1.191 55.928 54.840 -0.171 0.000 0.748 422 L CB -0.244 41.583 42.059 -0.386 0.000 0.891 422 L HN 0.172 nan 8.230 nan 0.000 0.431 423 L N 0.077 121.285 121.223 -0.026 0.000 2.093 423 L HA -0.225 4.116 4.340 0.001 0.000 0.208 423 L C 2.711 179.494 176.870 -0.144 0.000 1.085 423 L CA 1.554 56.478 54.840 0.140 0.000 0.755 423 L CB -0.455 41.827 42.059 0.371 0.000 0.904 423 L HN 0.328 nan 8.230 nan 0.000 0.435 424 K N 0.688 120.822 120.400 -0.444 0.000 2.097 424 K HA -0.194 4.126 4.320 0.001 0.000 0.206 424 K C 2.057 178.442 176.600 -0.359 0.000 1.049 424 K CA 1.405 57.280 56.287 -0.687 0.000 0.933 424 K CB 0.090 32.132 32.500 -0.764 0.000 0.717 424 K HN 0.139 nan 8.250 nan 0.000 0.442 425 K N -0.218 120.056 120.400 -0.209 0.000 2.217 425 K HA -0.022 4.299 4.320 0.001 0.000 0.202 425 K C 2.013 178.576 176.600 -0.063 0.000 1.051 425 K CA 0.893 57.111 56.287 -0.115 0.000 0.952 425 K CB 0.022 32.485 32.500 -0.063 0.000 0.736 425 K HN 0.223 nan 8.250 nan 0.000 0.453 426 A N 1.272 124.081 122.820 -0.019 0.000 1.969 426 A HA -0.130 4.190 4.320 0.001 0.000 0.218 426 A C 2.093 179.732 177.584 0.091 0.000 1.169 426 A CA 1.835 53.942 52.037 0.117 0.000 0.635 426 A CB -0.419 18.762 19.000 0.302 0.000 0.810 426 A HN 0.354 nan 8.150 nan 0.000 0.445 427 S N -0.299 115.243 115.700 -0.263 0.000 2.522 427 S HA -0.016 4.454 4.470 0.001 0.000 0.227 427 S C 1.032 175.544 174.600 -0.147 0.000 0.986 427 S CA 0.933 58.874 58.200 -0.431 0.000 0.929 427 S CB -0.250 62.344 63.200 -1.009 0.000 0.769 427 S HN 0.658 nan 8.310 nan 0.000 0.529 428 E N 0.891 121.022 120.200 -0.115 0.000 2.444 428 E HA 0.211 4.562 4.350 0.001 0.000 0.191 428 E C 0.037 176.607 176.600 -0.050 0.000 1.041 428 E CA -0.119 56.236 56.400 -0.075 0.000 0.883 428 E CB 0.311 29.955 29.700 -0.092 0.000 1.024 428 E HN 0.683 nan 8.360 nan 0.000 0.470 429 E N 0.980 121.147 120.200 -0.055 0.000 2.292 429 E HA 0.097 4.447 4.350 0.001 0.000 0.258 429 E C -0.412 176.072 176.600 -0.193 0.000 1.115 429 E CA -0.574 55.734 56.400 -0.153 0.000 0.929 429 E CB 0.700 30.244 29.700 -0.259 0.000 1.161 429 E HN -0.094 nan 8.360 nan 0.000 0.453 430 D N 0.660 120.937 120.400 -0.206 0.000 2.380 430 D HA 0.053 4.693 4.640 0.001 0.000 0.230 430 D C -0.128 176.054 176.300 -0.197 0.000 1.154 430 D CA 0.021 53.950 54.000 -0.119 0.000 0.859 430 D CB 0.263 41.032 40.800 -0.052 0.000 1.045 430 D HN 0.448 nan 8.370 nan 0.000 0.495 431 H N 2.375 121.458 119.070 0.022 0.000 2.529 431 H HA 0.048 4.604 4.556 0.001 0.000 0.277 431 H C 1.271 176.603 175.328 0.007 0.000 1.004 431 H CA 0.136 56.195 56.048 0.017 0.000 1.167 431 H CB 0.537 30.303 29.762 0.006 0.000 1.445 431 H HN 0.379 nan 8.280 nan 0.000 0.554 432 T N 1.400 116.027 114.554 0.121 0.000 2.714 432 T HA -0.158 4.192 4.350 0.001 0.000 0.268 432 T C 1.474 176.308 174.700 0.223 0.000 1.036 432 T CA 1.299 63.489 62.100 0.150 0.000 1.148 432 T CB -0.035 68.909 68.868 0.126 0.000 0.856 432 T HN 0.476 nan 8.240 nan 0.000 0.462 433 N N 1.013 119.819 118.700 0.178 0.000 2.279 433 N HA 0.398 5.139 4.740 0.001 0.000 0.226 433 N C -0.309 175.305 175.510 0.174 0.000 1.126 433 N CA -0.037 53.176 53.050 0.271 0.000 0.846 433 N CB 0.570 39.161 38.487 0.174 0.000 1.050 433 N HN 0.350 nan 8.380 nan 0.000 0.502 434 A N -0.221 122.567 122.820 -0.054 0.000 2.342 434 A HA 0.740 5.061 4.320 0.001 0.000 0.323 434 A C 0.978 178.171 177.584 -0.651 0.000 1.125 434 A CA -0.534 51.407 52.037 -0.160 0.000 0.785 434 A CB 1.244 20.275 19.000 0.052 0.000 1.221 434 A HN 0.128 nan 8.150 nan 0.000 0.463 435 A N 0.796 123.313 122.820 -0.505 0.000 1.968 435 A HA 0.296 4.616 4.320 0.001 0.000 0.217 435 A C 1.181 178.564 177.584 -0.334 0.000 1.169 435 A CA 1.739 53.450 52.037 -0.543 0.000 0.638 435 A CB -1.048 17.871 19.000 -0.135 0.000 0.812 435 A HN 2.119 nan 8.150 nan 0.000 0.446 436 C N -5.753 113.447 119.300 -0.167 0.000 3.263 436 C HA 0.786 5.246 4.460 0.001 0.000 0.369 436 C C -1.195 173.883 174.990 0.147 0.000 1.634 436 C CA -1.212 57.777 59.018 -0.049 0.000 1.143 436 C CB 0.600 28.320 27.740 -0.033 0.000 1.910 436 C HN 0.721 nan 8.230 nan 0.000 0.425 437 F N 1.002 120.921 119.950 -0.052 0.000 2.608 437 F HA 0.798 5.326 4.527 0.001 0.000 0.309 437 F C -0.440 175.234 175.800 -0.211 0.000 1.103 437 F CA 0.187 58.123 58.000 -0.106 0.000 0.954 437 F CB 1.617 40.426 39.000 -0.318 0.000 1.267 437 F HN 1.335 nan 8.300 nan 0.000 0.444 438 A N 3.614 125.675 122.820 -1.264 0.000 2.435 438 A HA 0.810 5.130 4.320 0.001 0.000 0.304 438 A C -1.736 174.927 177.584 -1.536 0.000 1.064 438 A CA -0.637 50.700 52.037 -1.166 0.000 0.727 438 A CB 1.421 19.920 19.000 -0.835 0.000 1.284 438 A HN 1.172 nan 8.150 nan 0.000 0.415 439 C N 2.509 121.133 119.300 -1.125 0.000 2.608 439 C HA 0.758 5.218 4.460 0.001 0.000 0.325 439 C C -1.364 173.413 174.990 -0.355 0.000 1.147 439 C CA -0.513 58.057 59.018 -0.748 0.000 1.359 439 C CB -0.363 26.979 27.740 -0.663 0.000 1.912 439 C HN 0.707 nan 8.230 nan 0.000 0.466 440 I N 6.445 126.853 120.570 -0.270 0.000 2.389 440 I HA 0.446 4.617 4.170 0.001 0.000 0.288 440 I C -0.655 175.440 176.117 -0.037 0.000 0.999 440 I CA -0.403 60.814 61.300 -0.137 0.000 1.129 440 I CB 1.479 39.286 38.000 -0.321 0.000 1.288 440 I HN 0.457 nan 8.210 nan 0.000 0.444 441 L N 7.319 128.571 121.223 0.048 0.000 2.305 441 L HA 0.563 4.903 4.340 0.001 0.000 0.284 441 L C -0.780 176.130 176.870 0.067 0.000 1.013 441 L CA -0.594 54.288 54.840 0.070 0.000 0.819 441 L CB 1.369 43.495 42.059 0.112 0.000 1.227 441 L HN 0.423 nan 8.230 nan 0.000 0.417 442 L N 3.296 124.554 121.223 0.058 0.000 2.318 442 L HA 0.677 5.018 4.340 0.001 0.000 0.277 442 L C -0.065 176.857 176.870 0.086 0.000 1.008 442 L CA 0.002 54.875 54.840 0.054 0.000 0.846 442 L CB 1.469 43.544 42.059 0.027 0.000 1.220 442 L HN 0.686 nan 8.230 nan 0.000 0.423 443 S N 0.360 116.119 115.700 0.099 0.000 2.671 443 S HA 0.427 4.898 4.470 0.001 0.000 0.270 443 S C -1.257 173.380 174.600 0.060 0.000 1.166 443 S CA -0.719 57.585 58.200 0.173 0.000 0.868 443 S CB 1.147 64.529 63.200 0.304 0.000 1.190 443 S HN 0.585 nan 8.310 nan 0.000 0.494 444 H N 0.110 119.221 119.070 0.068 0.000 2.551 444 H HA 0.609 5.165 4.556 0.000 0.000 0.358 444 H C 0.563 175.989 175.328 0.163 0.000 1.151 444 H CA 0.783 56.751 56.048 -0.133 0.000 1.374 444 H CB 1.047 30.374 29.762 -0.725 0.000 1.473 444 H HN 0.857 nan 8.280 nan 0.000 0.574 445 G N 0.668 109.651 108.800 0.305 0.000 2.660 445 G HA2 0.472 4.432 3.960 0.001 0.000 0.290 445 G HA3 0.472 4.432 3.960 0.001 0.000 0.290 445 G C -1.230 173.806 174.900 0.226 0.000 1.432 445 G CA -0.672 44.608 45.100 0.300 0.000 0.807 445 G HN 0.535 nan 8.290 nan 0.000 0.485 446 E N -0.535 119.759 120.200 0.156 0.000 2.456 446 E HA 0.272 4.623 4.350 0.001 0.000 0.276 446 E C -0.941 175.687 176.600 0.047 0.000 0.981 446 E CA -0.924 55.534 56.400 0.096 0.000 0.814 446 E CB 2.446 32.202 29.700 0.094 0.000 1.382 446 E HN 0.512 nan 8.360 nan 0.000 0.459 447 E N 0.787 121.003 120.200 0.027 0.000 2.585 447 E HA -0.116 4.235 4.350 0.001 0.000 0.252 447 E C -0.506 176.092 176.600 -0.002 0.000 0.981 447 E CA 0.829 57.236 56.400 0.011 0.000 0.943 447 E CB -0.177 29.526 29.700 0.005 0.000 0.923 447 E HN 0.558 nan 8.360 nan 0.000 0.486 448 N N 0.138 118.835 118.700 -0.005 0.000 2.936 448 N HA -0.253 4.487 4.740 0.001 0.000 0.236 448 N C -0.678 174.817 175.510 -0.025 0.000 0.930 448 N CA 0.903 53.942 53.050 -0.019 0.000 0.966 448 N CB -0.990 37.481 38.487 -0.027 0.000 1.090 448 N HN 0.281 nan 8.380 nan 0.000 0.592 449 V N -1.956 117.946 119.914 -0.020 0.000 2.914 449 V HA 0.821 4.942 4.120 0.001 0.000 0.314 449 V C -0.078 176.015 176.094 -0.001 0.000 1.084 449 V CA -1.043 61.232 62.300 -0.042 0.000 0.963 449 V CB 2.598 34.356 31.823 -0.108 0.000 1.025 449 V HN 0.163 nan 8.190 nan 0.000 0.432 450 I N 2.147 122.719 120.570 0.004 0.000 2.608 450 I HA 0.596 4.766 4.170 0.001 0.000 0.295 450 I C -1.322 174.857 176.117 0.104 0.000 1.049 450 I CA -0.956 60.406 61.300 0.102 0.000 1.063 450 I CB 2.172 40.239 38.000 0.112 0.000 1.248 450 I HN 0.787 nan 8.210 nan 0.000 0.424 451 Y N 4.565 124.955 120.300 0.150 0.000 2.304 451 Y HA 0.516 5.067 4.550 0.002 0.000 0.328 451 Y C 0.923 177.008 175.900 0.309 0.000 1.123 451 Y CA 0.253 58.484 58.100 0.218 0.000 1.218 451 Y CB 1.543 40.136 38.460 0.222 0.000 1.207 451 Y HN 0.585 nan 8.280 nan 0.000 0.495 452 G N 1.833 110.869 108.800 0.394 0.000 2.613 452 G HA2 0.258 4.218 3.960 0.001 0.000 0.303 452 G HA3 0.258 4.218 3.960 0.001 0.000 0.303 452 G C 0.339 175.451 174.900 0.352 0.000 1.312 452 G CA -0.782 44.476 45.100 0.264 0.000 1.036 452 G HN 0.738 nan 8.290 nan 0.000 0.513 453 K N -1.387 119.084 120.400 0.117 0.000 2.217 453 K HA -0.025 4.295 4.320 0.001 0.000 0.202 453 K C 0.849 177.578 176.600 0.215 0.000 1.051 453 K CA 1.749 58.075 56.287 0.066 0.000 0.952 453 K CB 0.107 32.538 32.500 -0.116 0.000 0.736 453 K HN 0.401 nan 8.250 nan 0.000 0.453 454 D N -0.131 120.369 120.400 0.168 0.000 2.398 454 D HA 0.201 4.842 4.640 0.001 0.000 0.210 454 D C 0.717 177.108 176.300 0.152 0.000 1.094 454 D CA 0.201 54.287 54.000 0.142 0.000 0.839 454 D CB 0.887 41.735 40.800 0.081 0.000 0.963 454 D HN 0.357 nan 8.370 nan 0.000 0.506 455 G N -1.028 107.893 108.800 0.201 0.000 2.360 455 G HA2 0.350 4.310 3.960 0.001 0.000 0.276 455 G HA3 0.350 4.310 3.960 0.001 0.000 0.276 455 G C -2.008 172.880 174.900 -0.020 0.000 1.256 455 G CA -0.378 44.788 45.100 0.110 0.000 0.890 455 G HN 0.059 nan 8.290 nan 0.000 0.486 456 V N 0.270 120.079 119.914 -0.176 0.000 2.604 456 V HA 0.800 4.921 4.120 0.001 0.000 0.305 456 V C -0.141 175.866 176.094 -0.145 0.000 1.043 456 V CA -0.085 62.028 62.300 -0.313 0.000 0.888 456 V CB 1.709 33.226 31.823 -0.510 0.000 0.995 456 V HN 1.090 nan 8.190 nan 0.000 0.429 457 T N 6.096 120.588 114.554 -0.103 0.000 2.886 457 T HA 0.584 4.934 4.350 0.001 0.000 0.292 457 T C -3.003 171.669 174.700 -0.048 0.000 1.012 457 T CA -1.990 60.080 62.100 -0.050 0.000 0.982 457 T CB 2.226 71.091 68.868 -0.005 0.000 1.018 457 T HN 0.386 nan 8.240 nan 0.000 0.451 458 P HA 0.260 nan 4.420 nan 0.000 0.267 458 P C 0.911 178.185 177.300 -0.044 0.000 1.205 458 P CA -0.091 62.979 63.100 -0.050 0.000 0.765 458 P CB 0.336 32.003 31.700 -0.055 0.000 0.828 459 I N 2.610 123.155 120.570 -0.043 0.000 2.286 459 I HA -0.262 3.908 4.170 0.001 0.000 0.248 459 I C 2.287 178.344 176.117 -0.099 0.000 1.115 459 I CA 1.470 62.740 61.300 -0.050 0.000 1.392 459 I CB -0.370 37.603 38.000 -0.044 0.000 1.065 459 I HN 0.464 nan 8.210 nan 0.000 0.418 460 K N 1.045 121.384 120.400 -0.103 0.000 2.063 460 K HA -0.232 4.089 4.320 0.001 0.000 0.208 460 K C 1.597 178.106 176.600 -0.151 0.000 1.048 460 K CA 1.881 58.091 56.287 -0.128 0.000 0.928 460 K CB -0.009 32.432 32.500 -0.098 0.000 0.713 460 K HN 0.248 nan 8.250 nan 0.000 0.442 461 D N 0.786 121.105 120.400 -0.135 0.000 2.144 461 D HA -0.142 4.499 4.640 0.001 0.000 0.200 461 D C 1.974 178.111 176.300 -0.272 0.000 0.978 461 D CA 0.904 54.789 54.000 -0.192 0.000 0.833 461 D CB -0.079 40.651 40.800 -0.117 0.000 0.961 461 D HN 0.259 nan 8.370 nan 0.000 0.470 462 L N 0.722 121.883 121.223 -0.104 0.000 2.056 462 L HA -0.132 4.208 4.340 0.001 0.000 0.207 462 L C 2.576 179.501 176.870 0.092 0.000 1.078 462 L CA 1.649 56.519 54.840 0.051 0.000 0.749 462 L CB -0.748 41.379 42.059 0.114 0.000 0.901 462 L HN 0.160 nan 8.230 nan 0.000 0.433 463 T N -3.428 111.062 114.554 -0.107 0.000 3.067 463 T HA 0.094 4.445 4.350 0.001 0.000 0.261 463 T C 1.847 176.532 174.700 -0.027 0.000 1.110 463 T CA 0.577 62.562 62.100 -0.192 0.000 1.113 463 T CB 0.002 68.418 68.868 -0.752 0.000 0.917 463 T HN 0.250 nan 8.240 nan 0.000 0.499 464 A N 1.737 124.458 122.820 -0.166 0.000 2.019 464 A HA -0.129 4.191 4.320 0.001 0.000 0.219 464 A C 2.148 179.648 177.584 -0.140 0.000 1.164 464 A CA 1.230 53.167 52.037 -0.166 0.000 0.644 464 A CB -1.003 17.857 19.000 -0.234 0.000 0.805 464 A HN 0.665 nan 8.150 nan 0.000 0.449 465 H N -1.495 117.544 119.070 -0.052 0.000 2.489 465 H HA -0.116 4.440 4.556 0.001 0.000 0.295 465 H C 0.669 175.736 175.328 -0.435 0.000 1.082 465 H CA 1.226 57.106 56.048 -0.279 0.000 1.295 465 H CB -0.271 29.219 29.762 -0.453 0.000 1.380 465 H HN 0.648 nan 8.280 nan 0.000 0.548 466 F N 0.394 120.390 119.950 0.077 0.000 2.641 466 F HA 0.207 4.735 4.527 0.001 0.000 0.302 466 F C 1.232 177.042 175.800 0.017 0.000 1.098 466 F CA -0.385 57.634 58.000 0.031 0.000 1.318 466 F CB 0.197 39.247 39.000 0.082 0.000 1.035 466 F HN -0.191 nan 8.300 nan 0.000 0.551 467 R N 0.092 120.661 120.500 0.115 0.000 2.861 467 R HA 0.104 4.444 4.340 0.001 0.000 0.268 467 R C 1.765 178.102 176.300 0.062 0.000 1.027 467 R CA 0.480 56.623 56.100 0.072 0.000 1.163 467 R CB 0.016 30.329 30.300 0.022 0.000 1.060 467 R HN 0.331 nan 8.270 nan 0.000 0.483 468 G N 1.159 109.992 108.800 0.056 0.000 2.442 468 G HA2 -0.281 3.679 3.960 0.001 0.000 0.219 468 G HA3 -0.281 3.679 3.960 0.001 0.000 0.219 468 G C 0.877 175.797 174.900 0.034 0.000 1.141 468 G CA 1.038 46.168 45.100 0.050 0.000 0.763 468 G HN 0.831 nan 8.290 nan 0.000 0.554 469 D N -0.067 120.347 120.400 0.023 0.000 2.349 469 D HA -0.008 4.632 4.640 0.001 0.000 0.224 469 D C 1.876 178.178 176.300 0.004 0.000 1.029 469 D CA 0.159 54.167 54.000 0.013 0.000 0.879 469 D CB -0.168 40.637 40.800 0.009 0.000 0.906 469 D HN 0.369 nan 8.370 nan 0.000 0.528 470 R N -0.888 119.611 120.500 -0.001 0.000 2.509 470 R HA 0.243 4.584 4.340 0.001 0.000 0.297 470 R C -0.020 176.256 176.300 -0.041 0.000 0.951 470 R CA -0.099 55.989 56.100 -0.021 0.000 1.103 470 R CB 0.807 31.090 30.300 -0.028 0.000 1.283 470 R HN 0.094 nan 8.270 nan 0.000 0.534 471 C N 1.427 120.718 119.300 -0.015 0.000 3.392 471 C HA 0.279 4.739 4.460 0.001 0.000 0.217 471 C C 0.936 175.943 174.990 0.029 0.000 1.222 471 C CA -0.732 58.279 59.018 -0.012 0.000 1.200 471 C CB -0.257 27.462 27.740 -0.035 0.000 1.818 471 C HN 0.372 nan 8.230 nan 0.000 0.586 472 K N 0.543 120.962 120.400 0.031 0.000 2.360 472 K HA -0.128 4.193 4.320 0.001 0.000 0.201 472 K C 1.970 178.607 176.600 0.062 0.000 1.046 472 K CA 1.959 58.273 56.287 0.044 0.000 0.940 472 K CB 0.074 32.596 32.500 0.036 0.000 0.748 472 K HN 0.831 nan 8.250 nan 0.000 0.465 473 T N -1.652 112.950 114.554 0.080 0.000 3.100 473 T HA 0.075 4.426 4.350 0.001 0.000 0.253 473 T C 1.203 175.961 174.700 0.096 0.000 1.118 473 T CA 0.267 62.432 62.100 0.108 0.000 1.058 473 T CB 0.076 69.030 68.868 0.143 0.000 0.953 473 T HN 0.087 nan 8.240 nan 0.000 0.515 474 L N 0.726 121.979 121.223 0.049 0.000 2.910 474 L HA 0.472 4.813 4.340 0.001 0.000 0.252 474 L C -0.094 176.794 176.870 0.029 0.000 1.195 474 L CA -0.594 54.241 54.840 -0.007 0.000 1.003 474 L CB 0.534 42.541 42.059 -0.088 0.000 1.328 474 L HN 0.236 nan 8.230 nan 0.000 0.540 475 L N 1.076 122.333 121.223 0.057 0.000 2.410 475 L HA 0.059 4.399 4.340 0.001 0.000 0.273 475 L C 1.016 177.942 176.870 0.094 0.000 1.144 475 L CA 0.966 55.850 54.840 0.073 0.000 0.863 475 L CB -0.155 41.946 42.059 0.071 0.000 1.140 475 L HN 0.282 nan 8.230 nan 0.000 0.463 476 E N 0.984 121.253 120.200 0.115 0.000 3.763 476 E HA -0.241 4.109 4.350 0.001 0.000 0.319 476 E C -0.413 176.309 176.600 0.203 0.000 0.804 476 E CA 0.816 57.321 56.400 0.175 0.000 1.196 476 E CB -0.746 29.053 29.700 0.165 0.000 1.607 476 E HN 0.623 nan 8.360 nan 0.000 0.431 477 K N 0.959 121.401 120.400 0.069 0.000 2.259 477 K HA 0.375 4.695 4.320 0.001 0.000 0.252 477 K C -2.587 173.888 176.600 -0.208 0.000 0.936 477 K CA -2.055 54.177 56.287 -0.091 0.000 0.810 477 K CB 1.686 34.117 32.500 -0.115 0.000 1.143 477 K HN -0.154 nan 8.250 nan 0.000 0.427 478 P HA 0.034 nan 4.420 nan 0.000 0.267 478 P C -1.257 175.961 177.300 -0.137 0.000 1.205 478 P CA -0.045 62.812 63.100 -0.404 0.000 0.765 478 P CB 0.507 31.816 31.700 -0.652 0.000 0.828 479 K N 3.779 124.161 120.400 -0.029 0.000 2.404 479 K HA 0.410 4.730 4.320 0.001 0.000 0.257 479 K C -0.261 176.337 176.600 -0.003 0.000 1.026 479 K CA -0.489 55.823 56.287 0.043 0.000 0.951 479 K CB 0.794 33.416 32.500 0.202 0.000 1.203 479 K HN 0.430 nan 8.250 nan 0.000 0.446 480 L N 3.640 124.720 121.223 -0.238 0.000 2.289 480 L HA 0.515 4.855 4.340 0.001 0.000 0.285 480 L C -0.634 175.846 176.870 -0.650 0.000 1.049 480 L CA -0.741 53.914 54.840 -0.307 0.000 0.804 480 L CB 0.379 42.342 42.059 -0.160 0.000 1.195 480 L HN 0.375 nan 8.230 nan 0.000 0.428 481 F N 2.617 122.351 119.950 -0.360 0.000 2.499 481 F HA 0.461 4.989 4.527 0.000 0.000 0.333 481 F C -0.432 175.153 175.800 -0.359 0.000 1.138 481 F CA -0.427 57.421 58.000 -0.253 0.000 0.945 481 F CB 1.277 40.189 39.000 -0.148 0.000 1.181 481 F HN 0.148 nan 8.300 nan 0.000 0.435 482 F N 4.571 124.503 119.950 -0.031 0.000 2.385 482 F HA 0.566 5.093 4.527 0.000 0.000 0.360 482 F C 0.005 175.811 175.800 0.010 0.000 1.122 482 F CA -0.822 57.171 58.000 -0.011 0.000 1.090 482 F CB 0.978 39.940 39.000 -0.063 0.000 1.150 482 F HN 0.192 nan 8.300 nan 0.000 0.472 483 I N 3.304 123.970 120.570 0.159 0.000 2.382 483 I HA 0.262 4.432 4.170 0.001 0.000 0.286 483 I C -0.699 175.479 176.117 0.101 0.000 1.002 483 I CA -0.879 60.493 61.300 0.120 0.000 1.135 483 I CB 1.831 39.887 38.000 0.094 0.000 1.288 483 I HN 0.415 nan 8.210 nan 0.000 0.448 484 Q N 6.574 126.428 119.800 0.090 0.000 2.506 484 Q HA 0.761 5.102 4.340 0.001 0.000 0.242 484 Q C -1.381 174.658 176.000 0.065 0.000 1.060 484 Q CA -0.373 55.472 55.803 0.071 0.000 0.826 484 Q CB 1.265 30.038 28.738 0.057 0.000 1.169 484 Q HN 0.754 nan 8.270 nan 0.000 0.521 485 A N 1.952 124.813 122.820 0.068 0.000 2.604 485 A HA 0.600 4.920 4.320 0.001 0.000 0.295 485 A C -0.668 176.960 177.584 0.074 0.000 1.067 485 A CA -0.762 51.322 52.037 0.078 0.000 0.683 485 A CB 0.668 19.734 19.000 0.109 0.000 1.281 485 A HN 0.665 nan 8.150 nan 0.000 0.407 486 C N 0.237 119.586 119.300 0.082 0.000 2.705 486 C HA 0.410 4.870 4.460 0.001 0.000 0.382 486 C C 1.601 176.632 174.990 0.068 0.000 1.322 486 C CA 0.005 59.064 59.018 0.068 0.000 2.290 486 C CB -0.130 27.651 27.740 0.067 0.000 2.650 486 C HN 0.869 nan 8.230 nan 0.000 0.695 487 R N 0.550 121.080 120.500 0.049 0.000 2.566 487 R HA 0.405 4.746 4.340 0.001 0.000 0.388 487 R C 0.367 176.686 176.300 0.032 0.000 0.989 487 R CA 0.343 56.468 56.100 0.041 0.000 1.164 487 R CB 0.669 30.987 30.300 0.031 0.000 1.459 487 R HN 0.983 nan 8.270 nan 0.000 0.553 488 G N -0.218 108.602 108.800 0.033 0.000 2.333 488 G HA2 -0.067 3.893 3.960 0.001 0.000 0.288 488 G HA3 -0.067 3.893 3.960 0.001 0.000 0.288 488 G C 0.192 175.103 174.900 0.018 0.000 1.286 488 G CA 0.021 45.135 45.100 0.023 0.000 0.865 488 G HN -0.056 nan 8.290 nan 0.000 0.506 489 T N -2.300 112.260 114.554 0.010 0.000 2.990 489 T HA 0.312 4.663 4.350 0.001 0.000 0.249 489 T C 0.590 175.293 174.700 0.005 0.000 1.039 489 T CA 0.765 62.867 62.100 0.005 0.000 1.036 489 T CB 0.075 68.942 68.868 -0.001 0.000 0.994 489 T HN 0.500 nan 8.240 nan 0.000 0.489 490 E N 1.690 121.893 120.200 0.006 0.000 2.558 490 E HA 0.195 4.546 4.350 0.001 0.000 0.255 490 E C -0.615 175.989 176.600 0.007 0.000 0.968 490 E CA 0.070 56.473 56.400 0.005 0.000 0.939 490 E CB 0.446 30.149 29.700 0.006 0.000 0.921 490 E HN 0.492 nan 8.360 nan 0.000 0.477 491 L N 2.925 124.151 121.223 0.005 0.000 2.325 491 L HA 0.243 4.583 4.340 0.001 0.000 0.279 491 L C 0.392 177.266 176.870 0.006 0.000 1.054 491 L CA -0.685 54.159 54.840 0.006 0.000 0.804 491 L CB 1.057 43.119 42.059 0.005 0.000 1.200 491 L HN 0.473 nan 8.230 nan 0.000 0.436 492 D N 1.803 122.208 120.400 0.008 0.000 2.313 492 D HA 0.046 4.687 4.640 0.001 0.000 0.239 492 D C 0.031 176.335 176.300 0.006 0.000 1.142 492 D CA -0.172 53.832 54.000 0.007 0.000 0.847 492 D CB 1.405 42.210 40.800 0.009 0.000 1.082 492 D HN 0.499 nan 8.370 nan 0.000 0.480 493 D N 2.738 123.141 120.400 0.005 0.000 2.249 493 D HA 0.113 4.754 4.640 0.001 0.000 0.205 493 D C 1.312 177.615 176.300 0.005 0.000 0.962 493 D CA 0.640 54.643 54.000 0.004 0.000 0.860 493 D CB 0.385 41.188 40.800 0.004 0.000 0.955 493 D HN 0.724 nan 8.370 nan 0.000 0.505 494 G N 0.780 109.583 108.800 0.005 0.000 2.728 494 G HA2 -0.051 3.910 3.960 0.001 0.000 0.294 494 G HA3 -0.051 3.910 3.960 0.001 0.000 0.294 494 G C -0.912 173.991 174.900 0.004 0.000 1.342 494 G CA -0.208 44.895 45.100 0.005 0.000 0.866 494 G HN 0.280 nan 8.290 nan 0.000 0.534 495 I N -1.446 119.127 120.570 0.004 0.000 3.176 495 I HA 0.724 4.895 4.170 0.001 0.000 0.311 495 I C -0.483 175.636 176.117 0.004 0.000 1.373 495 I CA 1.337 62.639 61.300 0.004 0.000 0.938 495 I CB 1.828 39.830 38.000 0.003 0.000 1.322 495 I HN 2.662 nan 8.210 nan 0.000 0.499 496 Q N 0.000 119.802 119.800 0.003 0.000 2.315 496 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 496 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481