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 3edr_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 0.000 176.304 176.300 0.006 0.000 0.893 352 R CA 0.000 56.102 56.100 0.003 0.000 0.921 352 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 353 D N 1.730 122.132 120.400 0.004 0.000 2.351 353 D HA 0.173 4.814 4.640 0.001 0.000 0.251 353 D C -0.497 175.814 176.300 0.019 0.000 1.137 353 D CA -0.292 53.714 54.000 0.009 0.000 0.879 353 D CB 0.924 41.727 40.800 0.005 0.000 1.181 353 D HN 0.284 nan 8.370 nan 0.000 0.448 354 R N 1.729 122.246 120.500 0.028 0.000 2.593 354 R HA 0.238 4.578 4.340 0.001 0.000 0.282 354 R C -0.459 175.879 176.300 0.063 0.000 1.300 354 R CA -0.542 55.584 56.100 0.044 0.000 1.221 354 R CB 0.624 30.947 30.300 0.040 0.000 1.157 354 R HN 0.311 nan 8.270 nan 0.000 0.555 355 V N 5.097 125.065 119.914 0.089 0.000 2.555 355 V HA 0.034 4.155 4.120 0.001 0.000 0.286 355 V C -1.233 174.979 176.094 0.198 0.000 1.044 355 V CA -1.368 61.028 62.300 0.160 0.000 1.026 355 V CB 0.980 32.916 31.823 0.188 0.000 0.981 355 V HN 0.432 nan 8.190 nan 0.000 0.480 356 P HA -0.192 nan 4.420 nan 0.000 0.205 356 P C 1.425 178.691 177.300 -0.057 0.000 1.046 356 P CA 2.128 65.245 63.100 0.028 0.000 0.968 356 P CB -0.227 31.468 31.700 -0.008 0.000 0.753 357 T N -4.587 109.824 114.554 -0.238 0.000 3.284 357 T HA -0.017 4.333 4.350 0.001 0.000 0.252 357 T C 0.442 174.820 174.700 -0.536 0.000 1.144 357 T CA 0.560 62.427 62.100 -0.388 0.000 1.021 357 T CB -1.093 67.505 68.868 -0.450 0.000 0.984 357 T HN 0.112 nan 8.240 nan 0.000 0.545 358 Y N 0.997 121.272 120.300 -0.042 0.000 2.584 358 Y HA 0.435 4.985 4.550 0.001 0.000 0.254 358 Y C 0.874 176.720 175.900 -0.089 0.000 1.177 358 Y CA -1.068 56.993 58.100 -0.066 0.000 1.216 358 Y CB 0.205 38.639 38.460 -0.042 0.000 1.172 358 Y HN 0.290 nan 8.280 nan 0.000 0.529 359 Q N -0.755 119.052 119.800 0.011 0.000 2.375 359 Q HA 0.332 4.673 4.340 0.001 0.000 0.271 359 Q C -1.396 174.602 176.000 -0.003 0.000 1.074 359 Q CA -1.198 54.612 55.803 0.012 0.000 0.808 359 Q CB 1.997 30.779 28.738 0.073 0.000 1.327 359 Q HN 0.135 nan 8.270 nan 0.000 0.441 360 Y N 1.438 121.785 120.300 0.079 0.000 2.511 360 Y HA -0.044 4.507 4.550 0.001 0.000 0.332 360 Y C 0.708 176.673 175.900 0.108 0.000 1.177 360 Y CA 0.134 58.286 58.100 0.087 0.000 1.422 360 Y CB 0.267 38.775 38.460 0.079 0.000 1.271 360 Y HN 0.554 nan 8.280 nan 0.000 0.550 361 N N 3.541 122.434 118.700 0.322 0.000 2.427 361 N HA -0.007 4.733 4.740 0.001 0.000 0.269 361 N C 0.129 175.877 175.510 0.396 0.000 1.235 361 N CA 0.161 53.382 53.050 0.285 0.000 0.934 361 N CB 0.392 39.036 38.487 0.261 0.000 1.121 361 N HN 0.499 nan 8.380 nan 0.000 0.480 362 M N 1.474 121.237 119.600 0.273 0.000 2.428 362 M HA 0.097 4.578 4.480 0.001 0.000 0.239 362 M C 0.311 176.788 176.300 0.295 0.000 1.121 362 M CA 0.028 55.491 55.300 0.271 0.000 1.019 362 M CB -1.398 31.283 32.600 0.135 0.000 1.485 362 M HN 0.472 nan 8.290 nan 0.000 0.484 363 N N 1.248 120.062 118.700 0.189 0.000 2.895 363 N HA 0.195 4.936 4.740 0.001 0.000 0.277 363 N C -1.554 173.863 175.510 -0.154 0.000 1.185 363 N CA 0.230 53.288 53.050 0.014 0.000 1.106 363 N CB -0.192 38.246 38.487 -0.081 0.000 1.422 363 N HN -0.107 nan 8.380 nan 0.000 0.521 364 F N -0.697 119.261 119.950 0.013 0.000 2.620 364 F HA 0.322 4.850 4.527 0.001 0.000 0.320 364 F C 1.649 177.455 175.800 0.011 0.000 1.069 364 F CA -1.013 56.999 58.000 0.019 0.000 0.953 364 F CB 1.201 40.220 39.000 0.030 0.000 1.322 364 F HN 0.188 nan 8.300 nan 0.000 0.479 365 E N 0.700 121.027 120.200 0.211 0.000 2.130 365 E HA -0.185 4.165 4.350 0.001 0.000 0.196 365 E C -0.302 176.363 176.600 0.107 0.000 0.998 365 E CA 1.433 57.905 56.400 0.119 0.000 0.806 365 E CB 0.206 29.970 29.700 0.107 0.000 0.738 365 E HN 0.567 nan 8.360 nan 0.000 0.459 366 K N -1.490 118.990 120.400 0.133 0.000 2.536 366 K HA 0.189 4.509 4.320 0.001 0.000 0.269 366 K C 0.311 176.930 176.600 0.031 0.000 0.965 366 K CA -0.680 55.648 56.287 0.069 0.000 0.860 366 K CB 1.151 33.690 32.500 0.065 0.000 1.423 366 K HN -0.084 nan 8.250 nan 0.000 0.438 367 L N 0.751 121.933 121.223 -0.069 0.000 2.056 367 L HA 0.140 4.481 4.340 0.001 0.000 0.207 367 L C 0.577 177.350 176.870 -0.162 0.000 1.078 367 L CA 2.740 57.451 54.840 -0.215 0.000 0.749 367 L CB -0.507 41.255 42.059 -0.497 0.000 0.901 367 L HN 1.124 nan 8.230 nan 0.000 0.433 368 G N -1.314 107.484 108.800 -0.003 0.000 2.361 368 G HA2 0.079 4.040 3.960 0.001 0.000 0.331 368 G HA3 0.079 4.040 3.960 0.001 0.000 0.331 368 G C -1.581 173.556 174.900 0.395 0.000 1.324 368 G CA -0.397 44.834 45.100 0.219 0.000 0.984 368 G HN 0.246 nan 8.290 nan 0.000 0.586 369 K N -1.164 119.486 120.400 0.418 0.000 2.144 369 K HA 0.661 4.982 4.320 0.001 0.000 0.270 369 K C -0.456 176.202 176.600 0.096 0.000 1.005 369 K CA -0.331 56.162 56.287 0.342 0.000 0.932 369 K CB 1.356 34.136 32.500 0.468 0.000 1.021 369 K HN 1.144 nan 8.250 nan 0.000 0.462 370 C N 7.537 126.822 119.300 -0.025 0.000 2.455 370 C HA 0.514 4.975 4.460 0.001 0.000 0.321 370 C C -0.978 173.867 174.990 -0.242 0.000 1.102 370 C CA -0.990 57.803 59.018 -0.376 0.000 1.413 370 C CB -0.811 26.652 27.740 -0.461 0.000 1.952 370 C HN 0.679 nan 8.230 nan 0.000 0.428 371 I N 6.544 126.961 120.570 -0.255 0.000 2.371 371 I HA 0.362 4.533 4.170 0.001 0.000 0.290 371 I C 0.244 176.293 176.117 -0.113 0.000 1.028 371 I CA -0.018 61.267 61.300 -0.025 0.000 1.345 371 I CB 0.997 39.069 38.000 0.120 0.000 1.407 371 I HN 0.562 nan 8.210 nan 0.000 0.501 372 I N 6.787 127.356 120.570 -0.003 0.000 2.410 372 I HA 0.322 4.492 4.170 0.001 0.000 0.286 372 I C -0.281 175.882 176.117 0.076 0.000 1.009 372 I CA -0.564 60.710 61.300 -0.045 0.000 1.111 372 I CB 1.934 39.877 38.000 -0.094 0.000 1.262 372 I HN 0.242 nan 8.210 nan 0.000 0.443 373 I N 5.234 125.833 120.570 0.049 0.000 2.306 373 I HA 0.180 4.351 4.170 0.001 0.000 0.288 373 I C -0.008 176.137 176.117 0.047 0.000 1.036 373 I CA -0.269 61.075 61.300 0.074 0.000 1.221 373 I CB 0.670 38.703 38.000 0.055 0.000 1.385 373 I HN 0.535 nan 8.210 nan 0.000 0.472 374 N N 6.242 124.967 118.700 0.041 0.000 2.801 374 N HA 0.150 4.891 4.740 0.001 0.000 0.235 374 N C -0.665 174.841 175.510 -0.008 0.000 1.069 374 N CA -0.254 52.805 53.050 0.014 0.000 0.946 374 N CB 0.196 38.682 38.487 -0.001 0.000 1.212 374 N HN 0.284 nan 8.380 nan 0.000 0.509 375 N N 2.247 120.947 118.700 0.000 0.000 2.415 375 N HA 0.078 4.819 4.740 0.001 0.000 0.246 375 N C 0.624 176.084 175.510 -0.084 0.000 1.078 375 N CA -0.010 52.986 53.050 -0.089 0.000 0.942 375 N CB 1.597 40.077 38.487 -0.012 0.000 1.140 375 N HN 0.592 nan 8.380 nan 0.000 0.501 376 K N 1.789 122.084 120.400 -0.175 0.000 2.306 376 K HA 0.187 4.508 4.320 0.001 0.000 0.200 376 K C -0.298 176.267 176.600 -0.058 0.000 1.083 376 K CA 0.300 56.561 56.287 -0.044 0.000 0.959 376 K CB 0.457 32.941 32.500 -0.027 0.000 0.994 376 K HN 0.343 nan 8.250 nan 0.000 0.492 377 N N 0.450 118.965 118.700 -0.309 0.000 2.405 377 N HA 0.271 5.011 4.740 0.001 0.000 0.299 377 N C -1.310 173.872 175.510 -0.546 0.000 1.075 377 N CA -0.196 52.731 53.050 -0.205 0.000 0.884 377 N CB 1.272 39.700 38.487 -0.099 0.000 1.194 377 N HN -0.080 nan 8.380 nan 0.000 0.491 378 F N -0.291 119.690 119.950 0.050 0.000 2.576 378 F HA 0.272 4.800 4.527 0.001 0.000 0.313 378 F C 0.372 176.198 175.800 0.042 0.000 1.078 378 F CA -1.050 56.986 58.000 0.060 0.000 0.921 378 F CB 1.056 40.098 39.000 0.070 0.000 1.232 378 F HN 0.155 nan 8.300 nan 0.000 0.459 379 D N 1.766 122.290 120.400 0.206 0.000 2.455 379 D HA -0.005 4.636 4.640 0.001 0.000 0.241 379 D C 1.200 177.573 176.300 0.123 0.000 1.138 379 D CA 0.154 54.231 54.000 0.128 0.000 0.877 379 D CB 0.993 41.857 40.800 0.107 0.000 1.187 379 D HN 0.562 nan 8.370 nan 0.000 0.451 380 K N 1.718 122.166 120.400 0.081 0.000 2.089 380 K HA -0.184 4.136 4.320 0.001 0.000 0.210 380 K C 1.636 178.265 176.600 0.048 0.000 1.048 380 K CA 1.390 57.712 56.287 0.057 0.000 0.926 380 K CB -0.078 32.446 32.500 0.040 0.000 0.714 380 K HN 0.420 nan 8.250 nan 0.000 0.448 381 V N -0.567 119.381 119.914 0.056 0.000 3.026 381 V HA -0.155 3.966 4.120 0.001 0.000 0.265 381 V C 2.020 178.151 176.094 0.062 0.000 1.121 381 V CA 2.040 64.370 62.300 0.051 0.000 1.142 381 V CB -1.456 30.398 31.823 0.050 0.000 0.730 381 V HN 0.459 nan 8.190 nan 0.000 0.503 382 T N -3.349 111.256 114.554 0.084 0.000 3.081 382 T HA 0.378 4.729 4.350 0.001 0.000 0.255 382 T C 1.786 176.492 174.700 0.009 0.000 1.113 382 T CA 0.934 63.100 62.100 0.110 0.000 1.082 382 T CB 0.265 69.255 68.868 0.203 0.000 0.939 382 T HN 1.442 nan 8.240 nan 0.000 0.506 383 G N 1.505 110.290 108.800 -0.026 0.000 2.184 383 G HA2 -0.230 3.731 3.960 0.001 0.000 0.264 383 G HA3 -0.230 3.731 3.960 0.001 0.000 0.264 383 G C 0.102 174.887 174.900 -0.191 0.000 0.975 383 G CA 0.363 45.415 45.100 -0.081 0.000 0.642 383 G HN 0.485 nan 8.290 nan 0.000 0.536 384 M N 1.052 120.479 119.600 -0.288 0.000 2.249 384 M HA 0.547 5.028 4.480 0.001 0.000 0.351 384 M C 1.110 177.272 176.300 -0.230 0.000 1.180 384 M CA -0.329 54.639 55.300 -0.553 0.000 1.127 384 M CB 0.635 32.602 32.600 -1.055 0.000 1.546 384 M HN 0.276 nan 8.290 nan 0.000 0.461 385 G N 1.397 110.098 108.800 -0.165 0.000 2.511 385 G HA2 0.538 4.498 3.960 0.001 0.000 0.316 385 G HA3 0.538 4.498 3.960 0.001 0.000 0.316 385 G C -0.616 174.413 174.900 0.215 0.000 1.210 385 G CA -0.658 44.470 45.100 0.047 0.000 0.969 385 G HN 0.528 nan 8.290 nan 0.000 0.492 386 V N 0.388 120.411 119.914 0.182 0.000 2.673 386 V HA 0.070 4.190 4.120 0.001 0.000 0.303 386 V C 0.766 176.950 176.094 0.149 0.000 1.046 386 V CA 0.360 62.779 62.300 0.198 0.000 1.126 386 V CB 0.776 32.666 31.823 0.112 0.000 0.934 386 V HN 0.627 nan 8.190 nan 0.000 0.487 387 R N 3.906 124.492 120.500 0.143 0.000 3.171 387 R HA 0.244 4.585 4.340 0.001 0.000 0.241 387 R C -0.197 176.120 176.300 0.028 0.000 1.421 387 R CA -0.383 55.737 56.100 0.033 0.000 1.444 387 R CB -0.192 30.087 30.300 -0.035 0.000 1.247 387 R HN 0.654 nan 8.270 nan 0.000 0.636 388 N N 0.833 119.551 118.700 0.030 0.000 2.458 388 N HA 0.009 4.749 4.740 0.001 0.000 0.258 388 N C 1.222 176.739 175.510 0.012 0.000 1.219 388 N CA 1.230 54.293 53.050 0.021 0.000 0.902 388 N CB 1.412 39.912 38.487 0.021 0.000 1.076 388 N HN 0.779 nan 8.380 nan 0.000 0.455 389 G N 0.841 109.647 108.800 0.011 0.000 2.213 389 G HA2 -0.302 3.659 3.960 0.001 0.000 0.226 389 G HA3 -0.302 3.659 3.960 0.001 0.000 0.226 389 G C 0.995 175.900 174.900 0.007 0.000 0.992 389 G CA 0.479 45.584 45.100 0.008 0.000 0.632 389 G HN 0.571 nan 8.290 nan 0.000 0.511 390 T N 0.329 114.887 114.554 0.007 0.000 2.904 390 T HA 0.020 4.371 4.350 0.001 0.000 0.267 390 T C 1.963 176.668 174.700 0.008 0.000 1.059 390 T CA 2.015 64.118 62.100 0.006 0.000 1.137 390 T CB -0.274 68.599 68.868 0.008 0.000 0.879 390 T HN 0.374 nan 8.240 nan 0.000 0.467 391 D N 0.699 121.104 120.400 0.009 0.000 2.178 391 D HA -0.038 4.603 4.640 0.001 0.000 0.202 391 D C 2.109 178.422 176.300 0.022 0.000 0.974 391 D CA 0.866 54.873 54.000 0.011 0.000 0.841 391 D CB -0.152 40.653 40.800 0.008 0.000 0.953 391 D HN 0.317 nan 8.370 nan 0.000 0.478 392 K N 1.099 121.509 120.400 0.018 0.000 2.057 392 K HA -0.118 4.202 4.320 0.001 0.000 0.207 392 K C 1.400 178.013 176.600 0.022 0.000 1.049 392 K CA 1.219 57.518 56.287 0.020 0.000 0.931 392 K CB 0.011 32.519 32.500 0.013 0.000 0.714 392 K HN -0.064 nan 8.250 nan 0.000 0.440 393 D N -0.141 120.269 120.400 0.016 0.000 2.117 393 D HA -0.091 4.550 4.640 0.001 0.000 0.198 393 D C 1.792 178.104 176.300 0.020 0.000 0.982 393 D CA 1.427 55.435 54.000 0.013 0.000 0.828 393 D CB -0.301 40.503 40.800 0.006 0.000 0.967 393 D HN 0.307 nan 8.370 nan 0.000 0.464 394 A N 1.034 123.869 122.820 0.025 0.000 1.908 394 A HA -0.229 4.091 4.320 0.001 0.000 0.218 394 A C 2.159 179.810 177.584 0.112 0.000 1.181 394 A CA 1.984 54.044 52.037 0.038 0.000 0.627 394 A CB -0.549 18.462 19.000 0.019 0.000 0.818 394 A HN 0.161 nan 8.150 nan 0.000 0.445 395 E N 0.132 120.404 120.200 0.120 0.000 2.051 395 E HA -0.075 4.276 4.350 0.001 0.000 0.192 395 E C 2.060 178.736 176.600 0.127 0.000 0.991 395 E CA 1.687 58.213 56.400 0.210 0.000 0.799 395 E CB -0.474 29.305 29.700 0.133 0.000 0.748 395 E HN 0.468 nan 8.360 nan 0.000 0.449 396 A N 0.449 123.298 122.820 0.048 0.000 1.902 396 A HA -0.153 4.168 4.320 0.001 0.000 0.217 396 A C 2.337 179.919 177.584 -0.002 0.000 1.181 396 A CA 1.545 53.580 52.037 -0.004 0.000 0.623 396 A CB -0.805 18.195 19.000 -0.001 0.000 0.818 396 A HN 0.345 nan 8.150 nan 0.000 0.443 397 L N -1.535 119.711 121.223 0.038 0.000 2.017 397 L HA -0.156 4.185 4.340 0.001 0.000 0.208 397 L C 2.562 179.512 176.870 0.133 0.000 1.073 397 L CA 1.768 56.650 54.840 0.069 0.000 0.745 397 L CB -0.672 41.362 42.059 -0.042 0.000 0.894 397 L HN 0.601 nan 8.230 nan 0.000 0.432 398 F N 1.314 121.263 119.950 -0.001 0.000 2.069 398 F HA -0.242 4.285 4.527 0.001 0.000 0.298 398 F C 2.359 178.193 175.800 0.056 0.000 1.113 398 F CA 1.646 59.651 58.000 0.008 0.000 1.214 398 F CB -0.576 38.410 39.000 -0.024 0.000 0.978 398 F HN -0.173 nan 8.300 nan 0.000 0.474 399 K N -0.119 119.725 120.400 -0.927 0.000 2.063 399 K HA -0.197 4.124 4.320 0.001 0.000 0.208 399 K C 2.428 178.825 176.600 -0.337 0.000 1.048 399 K CA 1.618 57.392 56.287 -0.855 0.000 0.928 399 K CB -0.961 31.207 32.500 -0.554 0.000 0.713 399 K HN 0.459 nan 8.250 nan 0.000 0.442 400 C N -0.015 119.186 119.300 -0.165 0.000 2.432 400 C HA -0.102 4.358 4.460 0.001 0.000 0.277 400 C C 2.285 177.218 174.990 -0.095 0.000 1.249 400 C CA 0.672 59.629 59.018 -0.102 0.000 1.725 400 C CB -0.871 26.836 27.740 -0.055 0.000 2.028 400 C HN 0.389 nan 8.230 nan 0.000 0.477 401 F N 0.770 120.662 119.950 -0.097 0.000 2.325 401 F HA 0.051 4.578 4.527 0.000 0.000 0.299 401 F C 2.486 178.360 175.800 0.123 0.000 1.090 401 F CA 1.397 59.405 58.000 0.014 0.000 1.392 401 F CB -0.608 38.315 39.000 -0.129 0.000 1.053 401 F HN 0.213 nan 8.300 nan 0.000 0.521 402 R N -0.417 120.192 120.500 0.182 0.000 2.081 402 R HA -0.154 4.187 4.340 0.001 0.000 0.235 402 R C 2.481 178.815 176.300 0.057 0.000 1.131 402 R CA 1.604 57.788 56.100 0.141 0.000 0.960 402 R CB -0.620 29.722 30.300 0.070 0.000 0.856 402 R HN 0.143 nan 8.270 nan 0.000 0.436 403 S N 0.442 116.129 115.700 -0.021 0.000 2.383 403 S HA -0.073 4.397 4.470 0.001 0.000 0.229 403 S C 1.875 176.448 174.600 -0.047 0.000 1.030 403 S CA 1.074 59.243 58.200 -0.051 0.000 1.002 403 S CB -0.153 62.993 63.200 -0.091 0.000 0.829 403 S HN 0.380 nan 8.310 nan 0.000 0.467 404 L N -0.197 121.001 121.223 -0.041 0.000 2.201 404 L HA 0.072 4.412 4.340 0.001 0.000 0.212 404 L C 1.885 178.690 176.870 -0.109 0.000 1.105 404 L CA 1.007 55.804 54.840 -0.072 0.000 0.775 404 L CB -0.326 41.702 42.059 -0.051 0.000 0.913 404 L HN 0.622 nan 8.230 nan 0.000 0.440 405 G N -1.930 106.842 108.800 -0.047 0.000 2.227 405 G HA2 -0.192 3.768 3.960 0.001 0.000 0.168 405 G HA3 -0.192 3.768 3.960 0.001 0.000 0.168 405 G C 0.020 174.861 174.900 -0.098 0.000 1.006 405 G CA -0.723 44.316 45.100 -0.101 0.000 0.684 405 G HN 0.053 nan 8.290 nan 0.000 0.489 406 F N 1.774 121.758 119.950 0.058 0.000 2.380 406 F HA 0.482 5.009 4.527 0.001 0.000 0.325 406 F C 0.444 176.297 175.800 0.090 0.000 1.136 406 F CA -0.388 57.664 58.000 0.086 0.000 1.171 406 F CB 0.770 39.856 39.000 0.143 0.000 1.230 406 F HN -0.113 nan 8.300 nan 0.000 0.554 407 D N 2.139 122.722 120.400 0.305 0.000 2.456 407 D HA 0.223 4.864 4.640 0.001 0.000 0.219 407 D C -0.503 175.905 176.300 0.180 0.000 1.126 407 D CA 0.028 54.147 54.000 0.199 0.000 0.890 407 D CB 1.039 41.934 40.800 0.157 0.000 1.025 407 D HN 0.034 nan 8.370 nan 0.000 0.511 408 V N 3.291 123.309 119.914 0.173 0.000 2.583 408 V HA 0.320 4.440 4.120 0.001 0.000 0.287 408 V C 0.732 176.840 176.094 0.023 0.000 1.051 408 V CA -0.370 61.995 62.300 0.109 0.000 1.010 408 V CB 1.088 33.035 31.823 0.206 0.000 0.988 408 V HN 0.313 nan 8.190 nan 0.000 0.478 409 I N 4.510 125.070 120.570 -0.018 0.000 2.499 409 I HA 0.445 4.615 4.170 0.001 0.000 0.288 409 I C -0.831 175.201 176.117 -0.141 0.000 1.048 409 I CA -0.746 60.491 61.300 -0.106 0.000 1.062 409 I CB 2.163 40.147 38.000 -0.028 0.000 1.238 409 I HN 0.273 nan 8.210 nan 0.000 0.426 410 V N 6.472 126.221 119.914 -0.275 0.000 2.384 410 V HA 0.391 4.512 4.120 0.001 0.000 0.287 410 V C -0.850 175.074 176.094 -0.284 0.000 1.020 410 V CA -0.642 61.540 62.300 -0.197 0.000 0.850 410 V CB 1.036 32.739 31.823 -0.201 0.000 0.987 410 V HN 0.413 nan 8.190 nan 0.000 0.436 411 Y N 3.029 123.293 120.300 -0.060 0.000 2.387 411 Y HA 0.541 5.091 4.550 0.001 0.000 0.336 411 Y C 0.603 176.472 175.900 -0.051 0.000 1.067 411 Y CA -0.698 57.374 58.100 -0.046 0.000 1.114 411 Y CB 1.593 40.039 38.460 -0.022 0.000 1.208 411 Y HN 0.548 nan 8.280 nan 0.000 0.458 412 N N 1.800 120.550 118.700 0.083 0.000 2.272 412 N HA 0.159 4.899 4.740 0.001 0.000 0.305 412 N C -1.433 174.070 175.510 -0.013 0.000 1.103 412 N CA -0.627 52.431 53.050 0.012 0.000 0.791 412 N CB 1.652 40.123 38.487 -0.027 0.000 1.356 412 N HN 0.666 nan 8.380 nan 0.000 0.486 413 D N 0.282 120.638 120.400 -0.074 0.000 2.740 413 D HA -0.156 4.485 4.640 0.001 0.000 0.231 413 D C -0.305 175.938 176.300 -0.095 0.000 1.194 413 D CA 0.760 54.673 54.000 -0.145 0.000 0.673 413 D CB -1.396 39.320 40.800 -0.140 0.000 0.995 413 D HN 0.380 nan 8.370 nan 0.000 0.411 414 C N 1.015 120.281 119.300 -0.055 0.000 2.536 414 C HA 0.477 4.937 4.460 0.001 0.000 0.396 414 C C 1.539 176.522 174.990 -0.011 0.000 1.279 414 C CA -0.687 58.321 59.018 -0.017 0.000 2.148 414 C CB 0.896 28.636 27.740 -0.000 0.000 2.584 414 C HN 0.560 nan 8.230 nan 0.000 0.579 415 S N 1.286 116.988 115.700 0.003 0.000 2.645 415 S HA 0.149 4.620 4.470 0.001 0.000 0.266 415 S C 0.919 175.539 174.600 0.033 0.000 1.258 415 S CA -0.551 57.663 58.200 0.023 0.000 0.990 415 S CB 0.295 63.506 63.200 0.018 0.000 0.967 415 S HN 0.809 nan 8.310 nan 0.000 0.556 416 C N 0.691 120.019 119.300 0.046 0.000 2.425 416 C HA 0.034 4.494 4.460 0.001 0.000 0.277 416 C C 3.157 178.163 174.990 0.026 0.000 1.280 416 C CA 1.029 60.072 59.018 0.041 0.000 1.744 416 C CB -2.089 25.672 27.740 0.035 0.000 1.989 416 C HN 0.982 nan 8.230 nan 0.000 0.491 417 A N 0.511 123.342 122.820 0.018 0.000 1.969 417 A HA -0.178 4.142 4.320 0.001 0.000 0.218 417 A C 2.066 179.647 177.584 -0.004 0.000 1.169 417 A CA 2.113 54.155 52.037 0.009 0.000 0.635 417 A CB -0.424 18.580 19.000 0.007 0.000 0.810 417 A HN 0.541 nan 8.150 nan 0.000 0.445 418 K N -0.012 120.384 120.400 -0.007 0.000 2.025 418 K HA -0.023 4.297 4.320 0.001 0.000 0.207 418 K C 1.936 178.501 176.600 -0.058 0.000 1.049 418 K CA 1.966 58.236 56.287 -0.029 0.000 0.933 418 K CB -0.460 32.029 32.500 -0.018 0.000 0.714 418 K HN 0.467 nan 8.250 nan 0.000 0.438 419 M N 0.327 119.908 119.600 -0.032 0.000 2.108 419 M HA -0.214 4.266 4.480 0.001 0.000 0.261 419 M C 2.208 178.508 176.300 -0.002 0.000 1.066 419 M CA 1.542 56.826 55.300 -0.027 0.000 1.107 419 M CB -0.366 32.249 32.600 0.026 0.000 1.356 419 M HN 0.173 nan 8.290 nan 0.000 0.406 420 Q N 0.304 120.116 119.800 0.021 0.000 2.020 420 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 420 Q C 1.646 177.606 176.000 -0.065 0.000 0.982 420 Q CA 1.955 57.789 55.803 0.051 0.000 0.838 420 Q CB -0.638 28.139 28.738 0.066 0.000 0.899 420 Q HN 0.545 nan 8.270 nan 0.000 0.423 421 D N 0.378 120.733 120.400 -0.075 0.000 2.097 421 D HA -0.134 4.507 4.640 0.001 0.000 0.195 421 D C 2.078 178.293 176.300 -0.141 0.000 0.989 421 D CA 0.789 54.721 54.000 -0.113 0.000 0.827 421 D CB -0.193 40.566 40.800 -0.069 0.000 0.966 421 D HN 0.164 nan 8.370 nan 0.000 0.456 422 L N -0.002 121.140 121.223 -0.136 0.000 1.990 422 L HA -0.195 4.146 4.340 0.001 0.000 0.213 422 L C 2.289 179.090 176.870 -0.116 0.000 1.072 422 L CA 1.321 56.052 54.840 -0.181 0.000 0.755 422 L CB -0.259 41.585 42.059 -0.358 0.000 0.889 422 L HN 0.201 nan 8.230 nan 0.000 0.432 423 L N -0.185 120.999 121.223 -0.065 0.000 2.093 423 L HA -0.226 4.114 4.340 0.001 0.000 0.208 423 L C 2.680 179.427 176.870 -0.206 0.000 1.085 423 L CA 1.488 56.371 54.840 0.072 0.000 0.755 423 L CB -0.496 41.748 42.059 0.307 0.000 0.904 423 L HN 0.352 nan 8.230 nan 0.000 0.435 424 K N 0.779 120.869 120.400 -0.518 0.000 2.097 424 K HA -0.200 4.121 4.320 0.001 0.000 0.206 424 K C 2.082 178.462 176.600 -0.367 0.000 1.049 424 K CA 1.395 57.245 56.287 -0.729 0.000 0.933 424 K CB 0.087 32.165 32.500 -0.703 0.000 0.717 424 K HN 0.142 nan 8.250 nan 0.000 0.442 425 K N -0.164 120.102 120.400 -0.224 0.000 2.148 425 K HA -0.047 4.274 4.320 0.001 0.000 0.204 425 K C 2.057 178.604 176.600 -0.088 0.000 1.050 425 K CA 0.978 57.188 56.287 -0.128 0.000 0.942 425 K CB -0.023 32.434 32.500 -0.072 0.000 0.724 425 K HN 0.239 nan 8.250 nan 0.000 0.446 426 A N 1.244 124.032 122.820 -0.053 0.000 1.930 426 A HA -0.133 4.187 4.320 0.001 0.000 0.217 426 A C 2.058 179.648 177.584 0.009 0.000 1.175 426 A CA 1.878 53.953 52.037 0.063 0.000 0.627 426 A CB -0.469 18.668 19.000 0.228 0.000 0.815 426 A HN 0.366 nan 8.150 nan 0.000 0.443 427 S N -0.281 115.214 115.700 -0.343 0.000 2.555 427 S HA -0.041 4.430 4.470 0.001 0.000 0.230 427 S C 1.141 175.617 174.600 -0.208 0.000 0.978 427 S CA 1.070 58.949 58.200 -0.536 0.000 0.934 427 S CB -0.249 62.312 63.200 -1.064 0.000 0.766 427 S HN 0.696 nan 8.310 nan 0.000 0.533 428 E N 0.694 120.806 120.200 -0.146 0.000 2.460 428 E HA 0.170 4.520 4.350 0.001 0.000 0.200 428 E C 0.239 176.793 176.600 -0.076 0.000 1.011 428 E CA -0.119 56.223 56.400 -0.098 0.000 0.912 428 E CB 0.267 29.906 29.700 -0.102 0.000 0.953 428 E HN 0.672 nan 8.360 nan 0.000 0.494 429 E N 1.460 121.602 120.200 -0.097 0.000 2.391 429 E HA 0.036 4.387 4.350 0.001 0.000 0.255 429 E C -0.444 176.007 176.600 -0.247 0.000 1.187 429 E CA -0.167 56.128 56.400 -0.174 0.000 0.941 429 E CB 0.480 30.043 29.700 -0.230 0.000 1.010 429 E HN -0.108 nan 8.360 nan 0.000 0.458 430 D N 0.043 120.302 120.400 -0.236 0.000 2.313 430 D HA 0.051 4.692 4.640 0.001 0.000 0.239 430 D C -0.132 176.020 176.300 -0.245 0.000 1.142 430 D CA -0.006 53.900 54.000 -0.156 0.000 0.847 430 D CB 0.427 41.188 40.800 -0.063 0.000 1.082 430 D HN 0.395 nan 8.370 nan 0.000 0.480 431 H N 2.584 121.674 119.070 0.034 0.000 2.549 431 H HA 0.075 4.632 4.556 0.001 0.000 0.279 431 H C 1.216 176.568 175.328 0.040 0.000 1.018 431 H CA 0.150 56.223 56.048 0.040 0.000 1.175 431 H CB 0.478 30.261 29.762 0.034 0.000 1.485 431 H HN 0.418 nan 8.280 nan 0.000 0.543 432 T N 1.367 116.005 114.554 0.139 0.000 2.751 432 T HA -0.160 4.190 4.350 0.001 0.000 0.268 432 T C 1.545 176.389 174.700 0.241 0.000 1.045 432 T CA 1.337 63.535 62.100 0.164 0.000 1.142 432 T CB -0.013 68.928 68.868 0.123 0.000 0.851 432 T HN 0.444 nan 8.240 nan 0.000 0.474 433 N N 0.753 119.574 118.700 0.201 0.000 2.251 433 N HA 0.372 5.112 4.740 0.001 0.000 0.217 433 N C -0.221 175.433 175.510 0.239 0.000 1.124 433 N CA -0.040 53.180 53.050 0.284 0.000 0.843 433 N CB 0.555 39.147 38.487 0.176 0.000 1.024 433 N HN 0.355 nan 8.380 nan 0.000 0.501 434 A N -0.247 122.604 122.820 0.052 0.000 2.324 434 A HA 0.738 5.059 4.320 0.001 0.000 0.330 434 A C 0.984 178.222 177.584 -0.578 0.000 1.165 434 A CA -0.459 51.529 52.037 -0.083 0.000 0.813 434 A CB 1.180 20.239 19.000 0.099 0.000 1.197 434 A HN 0.128 nan 8.150 nan 0.000 0.484 435 A N 0.589 123.109 122.820 -0.500 0.000 1.970 435 A HA 0.340 4.661 4.320 0.001 0.000 0.216 435 A C 1.121 178.483 177.584 -0.370 0.000 1.170 435 A CA 1.590 53.240 52.037 -0.645 0.000 0.645 435 A CB -1.008 17.876 19.000 -0.193 0.000 0.816 435 A HN 2.144 nan 8.150 nan 0.000 0.447 436 C N -5.394 113.803 119.300 -0.171 0.000 3.253 436 C HA 0.770 5.231 4.460 0.001 0.000 0.362 436 C C -1.149 173.921 174.990 0.132 0.000 1.487 436 C CA -1.326 57.658 59.018 -0.057 0.000 1.179 436 C CB 0.491 28.206 27.740 -0.041 0.000 1.660 436 C HN 0.674 nan 8.230 nan 0.000 0.438 437 F N 1.049 120.961 119.950 -0.064 0.000 2.588 437 F HA 0.861 5.388 4.527 0.001 0.000 0.314 437 F C -0.366 175.307 175.800 -0.213 0.000 1.069 437 F CA 0.157 58.091 58.000 -0.110 0.000 0.931 437 F CB 1.845 40.671 39.000 -0.291 0.000 1.260 437 F HN 1.355 nan 8.300 nan 0.000 0.465 438 A N 3.237 125.109 122.820 -1.579 0.000 2.486 438 A HA 0.729 5.050 4.320 0.001 0.000 0.300 438 A C -1.848 174.773 177.584 -1.604 0.000 1.048 438 A CA -0.617 50.622 52.037 -1.330 0.000 0.696 438 A CB 1.154 19.590 19.000 -0.940 0.000 1.278 438 A HN 1.114 nan 8.150 nan 0.000 0.405 439 C N 2.744 121.356 119.300 -1.148 0.000 2.609 439 C HA 0.825 5.285 4.460 0.001 0.000 0.313 439 C C -1.278 173.514 174.990 -0.330 0.000 1.175 439 C CA -0.515 58.080 59.018 -0.704 0.000 1.434 439 C CB -0.079 27.319 27.740 -0.570 0.000 2.005 439 C HN 0.716 nan 8.230 nan 0.000 0.471 440 I N 6.222 126.649 120.570 -0.239 0.000 2.447 440 I HA 0.437 4.608 4.170 0.001 0.000 0.287 440 I C -0.744 175.358 176.117 -0.026 0.000 1.023 440 I CA -0.376 60.854 61.300 -0.117 0.000 1.083 440 I CB 1.535 39.352 38.000 -0.304 0.000 1.245 440 I HN 0.444 nan 8.210 nan 0.000 0.434 441 L N 7.206 128.462 121.223 0.056 0.000 2.305 441 L HA 0.581 4.922 4.340 0.001 0.000 0.284 441 L C -0.815 176.095 176.870 0.068 0.000 1.013 441 L CA -0.625 54.259 54.840 0.073 0.000 0.819 441 L CB 1.362 43.489 42.059 0.112 0.000 1.227 441 L HN 0.417 nan 8.230 nan 0.000 0.417 442 L N 3.283 124.541 121.223 0.059 0.000 2.318 442 L HA 0.665 5.006 4.340 0.001 0.000 0.277 442 L C -0.062 176.858 176.870 0.084 0.000 1.008 442 L CA 0.045 54.916 54.840 0.052 0.000 0.846 442 L CB 1.503 43.578 42.059 0.026 0.000 1.220 442 L HN 0.707 nan 8.230 nan 0.000 0.423 443 S N 0.289 116.044 115.700 0.091 0.000 2.714 443 S HA 0.453 4.923 4.470 0.001 0.000 0.280 443 S C -1.211 173.409 174.600 0.033 0.000 1.200 443 S CA -0.666 57.628 58.200 0.156 0.000 0.900 443 S CB 1.115 64.490 63.200 0.291 0.000 1.235 443 S HN 0.584 nan 8.310 nan 0.000 0.512 444 H N -0.104 119.010 119.070 0.073 0.000 2.509 444 H HA 0.695 5.251 4.556 0.000 0.000 0.359 444 H C 0.543 175.987 175.328 0.193 0.000 1.253 444 H CA 0.727 56.705 56.048 -0.116 0.000 1.373 444 H CB 1.067 30.394 29.762 -0.725 0.000 1.555 444 H HN 0.941 nan 8.280 nan 0.000 0.586 445 G N 0.071 109.091 108.800 0.367 0.000 2.466 445 G HA2 0.408 4.369 3.960 0.001 0.000 0.291 445 G HA3 0.408 4.369 3.960 0.001 0.000 0.291 445 G C -1.427 173.615 174.900 0.237 0.000 1.460 445 G CA -0.674 44.634 45.100 0.347 0.000 0.791 445 G HN 0.502 nan 8.290 nan 0.000 0.505 446 E N -0.598 119.691 120.200 0.149 0.000 2.456 446 E HA 0.315 4.666 4.350 0.001 0.000 0.276 446 E C -0.841 175.783 176.600 0.040 0.000 0.981 446 E CA -0.951 55.500 56.400 0.086 0.000 0.814 446 E CB 2.482 32.226 29.700 0.074 0.000 1.382 446 E HN 0.523 nan 8.360 nan 0.000 0.459 447 E N 0.980 121.194 120.200 0.023 0.000 2.729 447 E HA -0.152 4.199 4.350 0.001 0.000 0.246 447 E C -0.612 175.986 176.600 -0.005 0.000 0.984 447 E CA 0.865 57.270 56.400 0.009 0.000 0.951 447 E CB -0.371 29.331 29.700 0.003 0.000 0.914 447 E HN 0.564 nan 8.360 nan 0.000 0.509 448 N N 0.814 119.510 118.700 -0.006 0.000 2.909 448 N HA -0.205 4.536 4.740 0.001 0.000 0.242 448 N C -1.234 174.260 175.510 -0.026 0.000 0.975 448 N CA 0.495 53.533 53.050 -0.020 0.000 0.921 448 N CB -0.534 37.937 38.487 -0.028 0.000 1.112 448 N HN 0.129 nan 8.380 nan 0.000 0.581 449 V N 0.393 120.297 119.914 -0.018 0.000 2.876 449 V HA 0.712 4.833 4.120 0.001 0.000 0.312 449 V C -0.730 175.365 176.094 0.003 0.000 1.085 449 V CA -0.835 61.442 62.300 -0.039 0.000 0.945 449 V CB 2.241 34.008 31.823 -0.093 0.000 1.017 449 V HN 0.128 nan 8.190 nan 0.000 0.428 450 I N 2.976 123.548 120.570 0.003 0.000 2.608 450 I HA 0.558 4.728 4.170 0.001 0.000 0.295 450 I C -1.211 174.965 176.117 0.099 0.000 1.049 450 I CA -0.575 60.784 61.300 0.098 0.000 1.063 450 I CB 1.858 39.921 38.000 0.105 0.000 1.248 450 I HN 0.530 nan 8.210 nan 0.000 0.424 451 Y N 4.785 125.172 120.300 0.146 0.000 2.299 451 Y HA 0.632 5.182 4.550 0.002 0.000 0.326 451 Y C 0.958 177.035 175.900 0.295 0.000 1.164 451 Y CA 0.472 58.699 58.100 0.211 0.000 1.234 451 Y CB 1.433 40.027 38.460 0.223 0.000 1.219 451 Y HN 0.686 nan 8.280 nan 0.000 0.497 452 G N 1.680 110.718 108.800 0.396 0.000 2.601 452 G HA2 0.281 4.241 3.960 0.001 0.000 0.317 452 G HA3 0.281 4.241 3.960 0.001 0.000 0.317 452 G C 0.228 175.338 174.900 0.349 0.000 1.246 452 G CA -0.861 44.398 45.100 0.267 0.000 1.012 452 G HN 0.732 nan 8.290 nan 0.000 0.494 453 K N -0.927 119.542 120.400 0.114 0.000 2.217 453 K HA -0.030 4.290 4.320 0.001 0.000 0.202 453 K C 1.084 177.809 176.600 0.208 0.000 1.051 453 K CA 1.339 57.677 56.287 0.085 0.000 0.952 453 K CB 0.024 32.455 32.500 -0.117 0.000 0.736 453 K HN 0.289 nan 8.250 nan 0.000 0.453 454 D N 0.992 121.484 120.400 0.154 0.000 2.077 454 D HA -0.040 4.600 4.640 0.001 0.000 0.193 454 D C 1.216 177.611 176.300 0.159 0.000 0.989 454 D CA 2.000 56.074 54.000 0.124 0.000 0.831 454 D CB 0.042 40.890 40.800 0.079 0.000 0.979 454 D HN 0.481 nan 8.370 nan 0.000 0.449 455 G N -1.305 107.596 108.800 0.167 0.000 2.619 455 G HA2 0.377 4.337 3.960 0.001 0.000 0.146 455 G HA3 0.377 4.337 3.960 0.001 0.000 0.146 455 G C -1.193 173.673 174.900 -0.056 0.000 1.192 455 G CA 0.078 45.247 45.100 0.115 0.000 1.063 455 G HN 0.298 nan 8.290 nan 0.000 0.538 456 V N -1.727 118.045 119.914 -0.237 0.000 2.815 456 V HA 0.919 5.040 4.120 0.001 0.000 0.314 456 V C -0.382 175.621 176.094 -0.152 0.000 1.064 456 V CA 0.164 62.254 62.300 -0.349 0.000 0.952 456 V CB 1.505 32.993 31.823 -0.559 0.000 1.020 456 V HN 1.248 nan 8.190 nan 0.000 0.439 457 T N 3.514 118.004 114.554 -0.108 0.000 2.916 457 T HA 0.668 5.019 4.350 0.001 0.000 0.305 457 T C -3.123 171.548 174.700 -0.049 0.000 1.119 457 T CA -1.612 60.457 62.100 -0.052 0.000 1.008 457 T CB 2.233 71.097 68.868 -0.006 0.000 1.129 457 T HN 0.756 nan 8.240 nan 0.000 0.480 458 P HA 0.230 nan 4.420 nan 0.000 0.271 458 P C 1.222 178.497 177.300 -0.042 0.000 1.220 458 P CA -0.512 62.560 63.100 -0.047 0.000 0.768 458 P CB 0.338 32.007 31.700 -0.051 0.000 0.848 459 I N 3.186 123.730 120.570 -0.043 0.000 2.208 459 I HA -0.255 3.915 4.170 0.001 0.000 0.245 459 I C 2.075 178.132 176.117 -0.099 0.000 1.097 459 I CA 1.843 63.111 61.300 -0.054 0.000 1.363 459 I CB -1.064 36.901 38.000 -0.059 0.000 1.051 459 I HN 0.539 nan 8.210 nan 0.000 0.413 460 K N 1.081 121.420 120.400 -0.102 0.000 2.074 460 K HA -0.225 4.095 4.320 0.001 0.000 0.209 460 K C 1.617 178.133 176.600 -0.140 0.000 1.048 460 K CA 1.874 58.086 56.287 -0.125 0.000 0.926 460 K CB -0.003 32.438 32.500 -0.097 0.000 0.713 460 K HN 0.283 nan 8.250 nan 0.000 0.444 461 D N 0.555 120.884 120.400 -0.119 0.000 2.219 461 D HA -0.117 4.524 4.640 0.001 0.000 0.205 461 D C 1.909 178.092 176.300 -0.195 0.000 0.970 461 D CA 0.786 54.690 54.000 -0.160 0.000 0.851 461 D CB 0.085 40.828 40.800 -0.094 0.000 0.943 461 D HN 0.292 nan 8.370 nan 0.000 0.488 462 L N 0.686 121.875 121.223 -0.056 0.000 2.068 462 L HA -0.099 4.242 4.340 0.001 0.000 0.204 462 L C 2.628 179.592 176.870 0.157 0.000 1.076 462 L CA 1.490 56.396 54.840 0.110 0.000 0.753 462 L CB -0.615 41.515 42.059 0.119 0.000 0.910 462 L HN 0.103 nan 8.230 nan 0.000 0.439 463 T N -3.109 111.398 114.554 -0.078 0.000 3.023 463 T HA 0.058 4.409 4.350 0.001 0.000 0.266 463 T C 1.875 176.583 174.700 0.013 0.000 1.093 463 T CA 0.619 62.616 62.100 -0.172 0.000 1.129 463 T CB -0.084 68.358 68.868 -0.709 0.000 0.899 463 T HN 0.245 nan 8.240 nan 0.000 0.491 464 A N 1.891 124.631 122.820 -0.134 0.000 2.024 464 A HA -0.164 4.156 4.320 0.001 0.000 0.220 464 A C 2.145 179.658 177.584 -0.118 0.000 1.164 464 A CA 1.335 53.282 52.037 -0.150 0.000 0.643 464 A CB -1.049 17.811 19.000 -0.234 0.000 0.806 464 A HN 0.684 nan 8.150 nan 0.000 0.451 465 H N -1.724 117.350 119.070 0.006 0.000 2.518 465 H HA -0.116 4.440 4.556 0.001 0.000 0.292 465 H C 0.549 175.642 175.328 -0.391 0.000 1.068 465 H CA 1.208 57.128 56.048 -0.213 0.000 1.275 465 H CB -0.236 29.316 29.762 -0.350 0.000 1.375 465 H HN 0.642 nan 8.280 nan 0.000 0.563 466 F N 0.381 120.370 119.950 0.066 0.000 2.639 466 F HA 0.215 4.743 4.527 0.001 0.000 0.302 466 F C 1.205 177.013 175.800 0.014 0.000 1.097 466 F CA -0.430 57.584 58.000 0.023 0.000 1.294 466 F CB 0.231 39.272 39.000 0.068 0.000 1.027 466 F HN -0.181 nan 8.300 nan 0.000 0.550 467 R N 0.039 120.608 120.500 0.114 0.000 2.827 467 R HA 0.130 4.470 4.340 0.001 0.000 0.269 467 R C 1.763 178.098 176.300 0.059 0.000 1.048 467 R CA 0.468 56.610 56.100 0.070 0.000 1.173 467 R CB -0.018 30.295 30.300 0.021 0.000 1.070 467 R HN 0.327 nan 8.270 nan 0.000 0.498 468 G N 1.206 110.038 108.800 0.053 0.000 2.440 468 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 468 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 468 G C 0.907 175.826 174.900 0.031 0.000 1.154 468 G CA 1.120 46.249 45.100 0.048 0.000 0.767 468 G HN 0.822 nan 8.290 nan 0.000 0.552 469 D N 0.168 120.580 120.400 0.020 0.000 2.347 469 D HA -0.030 4.611 4.640 0.001 0.000 0.215 469 D C 2.098 178.398 176.300 0.000 0.000 0.976 469 D CA 0.332 54.338 54.000 0.011 0.000 0.884 469 D CB -0.292 40.512 40.800 0.006 0.000 0.915 469 D HN 0.378 nan 8.370 nan 0.000 0.526 470 R N -0.938 119.558 120.500 -0.007 0.000 2.335 470 R HA 0.247 4.587 4.340 0.001 0.000 0.210 470 R C 0.147 176.416 176.300 -0.052 0.000 0.892 470 R CA 0.004 56.087 56.100 -0.028 0.000 1.048 470 R CB 0.707 30.987 30.300 -0.034 0.000 1.067 470 R HN 0.106 nan 8.270 nan 0.000 0.524 471 C N 1.424 120.704 119.300 -0.033 0.000 3.493 471 C HA 0.319 4.779 4.460 0.001 0.000 0.228 471 C C 0.844 175.845 174.990 0.019 0.000 1.227 471 C CA -0.801 58.195 59.018 -0.036 0.000 1.291 471 C CB -0.245 27.437 27.740 -0.096 0.000 1.820 471 C HN 0.344 nan 8.230 nan 0.000 0.547 472 K N 0.614 121.030 120.400 0.026 0.000 2.360 472 K HA -0.088 4.232 4.320 0.001 0.000 0.201 472 K C 1.864 178.503 176.600 0.064 0.000 1.046 472 K CA 1.938 58.251 56.287 0.042 0.000 0.945 472 K CB 0.151 32.672 32.500 0.034 0.000 0.750 472 K HN 0.860 nan 8.250 nan 0.000 0.464 473 T N -1.887 112.718 114.554 0.085 0.000 3.129 473 T HA 0.108 4.458 4.350 0.001 0.000 0.251 473 T C 1.294 176.062 174.700 0.113 0.000 1.117 473 T CA 0.276 62.446 62.100 0.117 0.000 1.034 473 T CB 0.102 69.059 68.868 0.149 0.000 0.968 473 T HN 0.075 nan 8.240 nan 0.000 0.526 474 L N 0.235 121.497 121.223 0.065 0.000 2.808 474 L HA 0.462 4.803 4.340 0.001 0.000 0.246 474 L C 0.212 177.101 176.870 0.033 0.000 1.153 474 L CA -0.523 54.321 54.840 0.006 0.000 0.956 474 L CB 0.405 42.425 42.059 -0.066 0.000 1.270 474 L HN 0.241 nan 8.230 nan 0.000 0.528 475 L N 1.120 122.378 121.223 0.059 0.000 2.490 475 L HA -0.025 4.315 4.340 0.001 0.000 0.274 475 L C 1.042 177.966 176.870 0.091 0.000 1.201 475 L CA 1.030 55.914 54.840 0.073 0.000 0.869 475 L CB -0.118 41.983 42.059 0.071 0.000 1.123 475 L HN 0.287 nan 8.230 nan 0.000 0.484 476 E N 0.589 120.856 120.200 0.113 0.000 3.673 476 E HA -0.265 4.085 4.350 0.001 0.000 0.309 476 E C -0.432 176.288 176.600 0.200 0.000 0.819 476 E CA 0.911 57.414 56.400 0.171 0.000 1.111 476 E CB -0.967 28.829 29.700 0.160 0.000 1.561 476 E HN 0.634 nan 8.360 nan 0.000 0.450 477 K N 1.034 121.471 120.400 0.063 0.000 2.207 477 K HA 0.372 4.692 4.320 0.001 0.000 0.255 477 K C -2.534 173.923 176.600 -0.238 0.000 0.941 477 K CA -2.056 54.167 56.287 -0.106 0.000 0.825 477 K CB 1.680 34.105 32.500 -0.127 0.000 1.119 477 K HN -0.154 nan 8.250 nan 0.000 0.430 478 P HA 0.050 nan 4.420 nan 0.000 0.271 478 P C -1.270 175.933 177.300 -0.161 0.000 1.220 478 P CA -0.095 62.727 63.100 -0.465 0.000 0.768 478 P CB 0.560 31.819 31.700 -0.735 0.000 0.848 479 K N 3.631 124.004 120.400 -0.046 0.000 2.449 479 K HA 0.441 4.761 4.320 0.001 0.000 0.257 479 K C -0.306 176.282 176.600 -0.020 0.000 0.989 479 K CA -0.511 55.794 56.287 0.030 0.000 0.916 479 K CB 0.992 33.600 32.500 0.180 0.000 1.136 479 K HN 0.426 nan 8.250 nan 0.000 0.439 480 L N 3.467 124.538 121.223 -0.253 0.000 2.309 480 L HA 0.571 4.912 4.340 0.001 0.000 0.282 480 L C -0.696 175.781 176.870 -0.656 0.000 1.036 480 L CA -0.845 53.801 54.840 -0.323 0.000 0.806 480 L CB 0.503 42.438 42.059 -0.206 0.000 1.220 480 L HN 0.398 nan 8.230 nan 0.000 0.429 481 F N 2.322 122.054 119.950 -0.363 0.000 2.539 481 F HA 0.487 5.014 4.527 0.000 0.000 0.328 481 F C -0.515 175.078 175.800 -0.346 0.000 1.148 481 F CA -0.410 57.442 58.000 -0.245 0.000 0.940 481 F CB 1.397 40.307 39.000 -0.150 0.000 1.194 481 F HN 0.136 nan 8.300 nan 0.000 0.438 482 F N 4.629 124.575 119.950 -0.008 0.000 2.427 482 F HA 0.581 5.108 4.527 0.000 0.000 0.346 482 F C -0.135 175.677 175.800 0.019 0.000 1.120 482 F CA -1.039 56.962 58.000 0.002 0.000 1.033 482 F CB 1.161 40.133 39.000 -0.045 0.000 1.126 482 F HN 0.109 nan 8.300 nan 0.000 0.462 483 I N 3.230 123.904 120.570 0.173 0.000 2.389 483 I HA 0.262 4.433 4.170 0.001 0.000 0.288 483 I C -0.637 175.542 176.117 0.104 0.000 0.999 483 I CA -0.814 60.560 61.300 0.123 0.000 1.129 483 I CB 1.584 39.637 38.000 0.088 0.000 1.288 483 I HN 0.497 nan 8.210 nan 0.000 0.444 484 Q N 6.062 125.915 119.800 0.088 0.000 2.462 484 Q HA 0.768 5.108 4.340 0.001 0.000 0.247 484 Q C -1.418 174.617 176.000 0.059 0.000 1.044 484 Q CA -0.340 55.503 55.803 0.067 0.000 0.803 484 Q CB 1.226 29.995 28.738 0.051 0.000 1.190 484 Q HN 0.815 nan 8.270 nan 0.000 0.507 485 A N 1.876 124.733 122.820 0.062 0.000 2.586 485 A HA 0.607 4.928 4.320 0.001 0.000 0.291 485 A C -0.911 176.714 177.584 0.070 0.000 1.062 485 A CA -0.749 51.331 52.037 0.071 0.000 0.666 485 A CB 0.646 19.707 19.000 0.103 0.000 1.281 485 A HN 0.647 nan 8.150 nan 0.000 0.421 486 C N 0.203 119.553 119.300 0.082 0.000 2.604 486 C HA 0.522 4.983 4.460 0.001 0.000 0.396 486 C C 1.461 176.492 174.990 0.069 0.000 1.282 486 C CA -0.162 58.898 59.018 0.069 0.000 2.292 486 C CB 0.074 27.856 27.740 0.070 0.000 2.633 486 C HN 0.814 nan 8.230 nan 0.000 0.620 487 R N 1.090 121.619 120.500 0.049 0.000 2.629 487 R HA 0.433 4.774 4.340 0.001 0.000 0.408 487 R C 0.446 176.764 176.300 0.031 0.000 1.057 487 R CA 0.250 56.374 56.100 0.040 0.000 1.119 487 R CB 0.570 30.888 30.300 0.029 0.000 1.403 487 R HN 1.013 nan 8.270 nan 0.000 0.576 488 G N -0.066 108.754 108.800 0.034 0.000 2.352 488 G HA2 -0.111 3.850 3.960 0.001 0.000 0.283 488 G HA3 -0.111 3.850 3.960 0.001 0.000 0.283 488 G C 0.003 174.915 174.900 0.019 0.000 1.308 488 G CA -0.092 45.023 45.100 0.024 0.000 0.892 488 G HN -0.020 nan 8.290 nan 0.000 0.504 489 T N -1.931 112.631 114.554 0.012 0.000 3.091 489 T HA 0.429 4.779 4.350 0.001 0.000 0.277 489 T C 0.345 175.048 174.700 0.006 0.000 0.996 489 T CA 0.358 62.462 62.100 0.007 0.000 0.897 489 T CB 0.310 69.179 68.868 0.002 0.000 1.109 489 T HN 0.502 nan 8.240 nan 0.000 0.534 490 E N 1.298 121.503 120.200 0.007 0.000 2.383 490 E HA 0.428 4.778 4.350 0.001 0.000 0.264 490 E C -0.722 175.882 176.600 0.007 0.000 1.050 490 E CA -0.220 56.184 56.400 0.006 0.000 0.896 490 E CB 0.948 30.652 29.700 0.006 0.000 0.982 490 E HN 0.393 nan 8.360 nan 0.000 0.424 491 L N 2.244 123.471 121.223 0.006 0.000 2.329 491 L HA 0.263 4.603 4.340 0.001 0.000 0.279 491 L C -0.119 176.755 176.870 0.006 0.000 1.014 491 L CA -0.719 54.125 54.840 0.006 0.000 0.814 491 L CB 1.512 43.574 42.059 0.004 0.000 1.257 491 L HN 0.450 nan 8.230 nan 0.000 0.424 492 D N 2.470 122.874 120.400 0.007 0.000 2.380 492 D HA 0.064 4.704 4.640 0.001 0.000 0.230 492 D C 0.076 176.379 176.300 0.006 0.000 1.154 492 D CA -0.155 53.849 54.000 0.007 0.000 0.859 492 D CB 1.298 42.103 40.800 0.009 0.000 1.045 492 D HN 0.500 nan 8.370 nan 0.000 0.495 493 D N 2.705 123.108 120.400 0.005 0.000 2.277 493 D HA 0.100 4.740 4.640 0.001 0.000 0.208 493 D C 1.336 177.639 176.300 0.005 0.000 0.962 493 D CA 0.589 54.592 54.000 0.005 0.000 0.865 493 D CB 0.401 41.203 40.800 0.004 0.000 0.939 493 D HN 0.715 nan 8.370 nan 0.000 0.510 494 G N 0.684 109.487 108.800 0.005 0.000 2.728 494 G HA2 -0.074 3.886 3.960 0.001 0.000 0.294 494 G HA3 -0.074 3.886 3.960 0.001 0.000 0.294 494 G C -0.978 173.925 174.900 0.004 0.000 1.342 494 G CA -0.256 44.847 45.100 0.005 0.000 0.866 494 G HN 0.249 nan 8.290 nan 0.000 0.534 495 I N -0.778 119.794 120.570 0.004 0.000 3.149 495 I HA 0.719 4.889 4.170 0.001 0.000 0.310 495 I C -0.094 176.025 176.117 0.003 0.000 1.343 495 I CA 0.953 62.255 61.300 0.004 0.000 0.955 495 I CB 1.835 39.837 38.000 0.004 0.000 1.309 495 I HN 1.874 nan 8.210 nan 0.000 0.478 496 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