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 1dma_1_A DATA FIRST_RESID 400 DATA SEQUENCE FLGDGGDVSF STRGTQNWTV ERLLQAHRQL EERGYVFVGY HGTFLEAAQS DATA SEQUENCE IVFGGVRAXX XXXXAIWRGF YIAGDPALAY GYAQDQEPDA RGRIRNGALL DATA SEQUENCE RVYVPRSSLP GFYRTSLTLA APEAAGEVER LIGHPLPLRL DAITGPEEEG DATA SEQUENCE GRLETILGWP LAERTVVIPS AIPTDPRNVG GDLDPSSIPD KEQAISALPD DATA SEQUENCE YASQPGKPPR 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 400 F HA 0.000 nan 4.527 nan 0.000 0.279 400 F C 0.000 175.827 175.800 0.046 0.000 0.967 400 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 400 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 401 L N 0.645 122.055 121.223 0.312 0.000 2.728 401 L HA 0.590 4.930 4.340 -0.000 0.000 0.235 401 L C 1.136 178.215 176.870 0.348 0.000 1.197 401 L CA 0.534 55.606 54.840 0.386 0.000 0.992 401 L CB -0.643 41.646 42.059 0.383 0.000 1.263 401 L HN 0.377 nan 8.230 nan 0.000 0.484 402 G N 0.363 109.281 108.800 0.197 0.000 2.584 402 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 402 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 402 G C -0.784 174.164 174.900 0.080 0.000 1.320 402 G CA -0.636 44.528 45.100 0.107 0.000 0.891 402 G HN 0.207 nan 8.290 nan 0.000 0.573 403 D N 1.908 122.329 120.400 0.035 0.000 2.313 403 D HA 0.593 5.232 4.640 -0.000 0.000 0.239 403 D C 0.964 177.279 176.300 0.026 0.000 1.142 403 D CA 1.950 55.962 54.000 0.021 0.000 0.847 403 D CB 0.556 41.354 40.800 -0.003 0.000 1.082 403 D HN 1.706 nan 8.370 nan 0.000 0.480 404 G N 1.865 110.687 108.800 0.036 0.000 2.460 404 G HA2 0.050 4.010 3.960 -0.000 0.000 0.207 404 G HA3 0.050 4.010 3.960 -0.000 0.000 0.207 404 G C 0.495 175.424 174.900 0.049 0.000 1.170 404 G CA -0.326 44.793 45.100 0.033 0.000 1.151 404 G HN 0.725 nan 8.290 nan 0.000 0.575 405 G N 0.925 109.755 108.800 0.048 0.000 2.760 405 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 405 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 405 G C 0.084 175.027 174.900 0.071 0.000 1.243 405 G CA 0.976 46.105 45.100 0.050 0.000 0.850 405 G HN 1.319 nan 8.290 nan 0.000 0.595 406 D N 0.284 120.709 120.400 0.041 0.000 2.313 406 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 406 D C 0.317 176.642 176.300 0.041 0.000 1.142 406 D CA -0.592 53.424 54.000 0.026 0.000 0.847 406 D CB 1.360 42.133 40.800 -0.044 0.000 1.082 406 D HN 0.098 nan 8.370 nan 0.000 0.480 407 V N 2.476 122.456 119.914 0.109 0.000 2.715 407 V HA 0.360 4.480 4.120 -0.000 0.000 0.299 407 V C 0.590 176.675 176.094 -0.015 0.000 1.054 407 V CA 0.092 62.433 62.300 0.068 0.000 1.077 407 V CB 0.810 32.683 31.823 0.083 0.000 0.972 407 V HN 0.862 nan 8.190 nan 0.000 0.484 408 S N 3.905 119.477 115.700 -0.214 0.000 2.537 408 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 408 S C -1.188 173.162 174.600 -0.416 0.000 1.142 408 S CA -0.791 57.268 58.200 -0.235 0.000 0.870 408 S CB 1.293 64.460 63.200 -0.056 0.000 1.112 408 S HN 0.234 nan 8.310 nan 0.000 0.466 409 F N 1.827 121.842 119.950 0.108 0.000 2.411 409 F HA 0.704 5.231 4.527 -0.000 0.000 0.355 409 F C 0.948 176.786 175.800 0.063 0.000 1.117 409 F CA -0.152 57.887 58.000 0.065 0.000 1.139 409 F CB 1.528 40.552 39.000 0.039 0.000 1.120 409 F HN 0.689 nan 8.300 nan 0.000 0.493 410 S N 1.533 117.348 115.700 0.191 0.000 2.542 410 S HA 0.303 4.773 4.470 -0.000 0.000 0.293 410 S C 0.865 175.542 174.600 0.127 0.000 1.089 410 S CA -0.512 57.768 58.200 0.133 0.000 0.961 410 S CB 1.650 64.903 63.200 0.087 0.000 1.062 410 S HN 0.657 nan 8.310 nan 0.000 0.483 411 T N 3.125 117.738 114.554 0.100 0.000 2.897 411 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 411 T C 1.745 176.489 174.700 0.074 0.000 1.084 411 T CA 1.598 63.746 62.100 0.079 0.000 1.123 411 T CB -0.230 68.675 68.868 0.062 0.000 0.865 411 T HN 0.702 nan 8.240 nan 0.000 0.496 412 R N 0.454 120.999 120.500 0.075 0.000 2.280 412 R HA 0.414 4.754 4.340 -0.000 0.000 0.195 412 R C 0.969 177.319 176.300 0.082 0.000 0.935 412 R CA 0.376 56.517 56.100 0.069 0.000 1.033 412 R CB 0.297 30.631 30.300 0.058 0.000 0.964 412 R HN 0.321 nan 8.270 nan 0.000 0.489 413 G N 0.108 108.968 108.800 0.100 0.000 2.353 413 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.308 413 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.308 413 G C -1.394 173.581 174.900 0.124 0.000 1.418 413 G CA -0.900 44.272 45.100 0.119 0.000 0.966 413 G HN -0.042 nan 8.290 nan 0.000 0.638 414 T N 2.382 117.021 114.554 0.141 0.000 2.749 414 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 414 T C 0.133 174.872 174.700 0.065 0.000 0.936 414 T CA -0.208 61.926 62.100 0.058 0.000 1.060 414 T CB 1.095 69.992 68.868 0.047 0.000 0.904 414 T HN 0.446 nan 8.240 nan 0.000 0.500 415 Q N 3.384 123.180 119.800 -0.007 0.000 2.296 415 Q HA 0.203 4.543 4.340 -0.000 0.000 0.262 415 Q C 0.626 176.674 176.000 0.081 0.000 0.981 415 Q CA -0.017 55.808 55.803 0.037 0.000 0.905 415 Q CB 0.383 29.128 28.738 0.011 0.000 1.186 415 Q HN 0.687 nan 8.270 nan 0.000 0.399 416 N N 0.565 119.336 118.700 0.119 0.000 2.901 416 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 416 N C -1.198 174.468 175.510 0.260 0.000 1.044 416 N CA 0.613 53.751 53.050 0.146 0.000 0.847 416 N CB -1.001 37.558 38.487 0.121 0.000 1.127 416 N HN 0.688 nan 8.380 nan 0.000 0.562 417 W N 1.623 122.927 121.300 0.007 0.000 2.632 417 W HA 0.512 5.173 4.660 0.000 0.000 0.328 417 W C -0.062 176.477 176.519 0.033 0.000 1.044 417 W CA 0.053 57.413 57.345 0.025 0.000 1.225 417 W CB 1.593 31.073 29.460 0.033 0.000 1.396 417 W HN 0.058 nan 8.180 nan 0.000 0.499 418 T N -0.000 114.295 114.554 -0.430 0.000 2.816 418 T HA 0.270 4.620 4.350 -0.000 0.000 0.299 418 T C 0.395 174.852 174.700 -0.406 0.000 1.230 418 T CA -0.732 61.217 62.100 -0.250 0.000 1.007 418 T CB 1.574 70.340 68.868 -0.170 0.000 1.289 418 T HN 0.158 nan 8.240 nan 0.000 0.508 419 V N 0.331 120.126 119.914 -0.199 0.000 2.515 419 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 419 V C 2.515 178.484 176.094 -0.208 0.000 1.058 419 V CA 1.721 63.920 62.300 -0.169 0.000 1.064 419 V CB -1.241 30.538 31.823 -0.074 0.000 0.675 419 V HN 0.863 nan 8.190 nan 0.000 0.461 420 E N 0.350 120.433 120.200 -0.195 0.000 2.106 420 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 420 E C 2.360 178.819 176.600 -0.234 0.000 0.984 420 E CA 1.051 57.351 56.400 -0.167 0.000 0.806 420 E CB -0.350 29.277 29.700 -0.122 0.000 0.750 420 E HN 0.530 nan 8.360 nan 0.000 0.458 421 R N 0.065 120.329 120.500 -0.393 0.000 2.115 421 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 421 R C 2.197 178.141 176.300 -0.593 0.000 1.100 421 R CA 0.569 56.361 56.100 -0.514 0.000 0.980 421 R CB -0.161 29.704 30.300 -0.725 0.000 0.875 421 R HN 0.230 nan 8.270 nan 0.000 0.445 422 L N 0.497 121.330 121.223 -0.651 0.000 2.141 422 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 422 L C 1.519 178.361 176.870 -0.047 0.000 1.094 422 L CA 1.018 55.700 54.840 -0.264 0.000 0.763 422 L CB -0.117 41.895 42.059 -0.078 0.000 0.908 422 L HN 0.280 nan 8.230 nan 0.000 0.437 423 L N -0.084 121.083 121.223 -0.093 0.000 2.056 423 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 423 L C 2.561 179.446 176.870 0.025 0.000 1.078 423 L CA 1.669 56.496 54.840 -0.022 0.000 0.749 423 L CB -1.212 40.817 42.059 -0.050 0.000 0.901 423 L HN 0.415 nan 8.230 nan 0.000 0.433 424 Q N -0.649 119.134 119.800 -0.028 0.000 2.016 424 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 424 Q C 2.199 178.215 176.000 0.026 0.000 0.978 424 Q CA 1.862 57.660 55.803 -0.008 0.000 0.833 424 Q CB -0.038 28.676 28.738 -0.040 0.000 0.895 424 Q HN 0.431 nan 8.270 nan 0.000 0.427 425 A N 0.285 123.127 122.820 0.037 0.000 1.883 425 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 425 A C 1.845 179.444 177.584 0.025 0.000 1.186 425 A CA 2.015 54.102 52.037 0.084 0.000 0.624 425 A CB -1.164 17.971 19.000 0.224 0.000 0.822 425 A HN 0.723 nan 8.150 nan 0.000 0.444 426 H N -0.928 118.127 119.070 -0.025 0.000 2.321 426 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 426 H C 2.324 177.637 175.328 -0.024 0.000 1.087 426 H CA 1.938 57.958 56.048 -0.047 0.000 1.319 426 H CB 0.035 29.827 29.762 0.050 0.000 1.379 426 H HN 0.220 nan 8.280 nan 0.000 0.501 427 R N 0.608 121.155 120.500 0.077 0.000 2.081 427 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 427 R C 2.432 178.721 176.300 -0.018 0.000 1.131 427 R CA 1.673 57.794 56.100 0.036 0.000 0.960 427 R CB -0.651 29.687 30.300 0.063 0.000 0.856 427 R HN 0.631 nan 8.270 nan 0.000 0.436 428 Q N 0.047 119.840 119.800 -0.012 0.000 2.061 428 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 428 Q C 2.264 178.248 176.000 -0.027 0.000 0.984 428 Q CA 1.347 57.147 55.803 -0.005 0.000 0.846 428 Q CB -0.220 28.529 28.738 0.017 0.000 0.902 428 Q HN 0.263 nan 8.270 nan 0.000 0.421 429 L N 0.283 121.437 121.223 -0.116 0.000 2.201 429 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 429 L C 2.318 179.171 176.870 -0.027 0.000 1.105 429 L CA 0.953 55.708 54.840 -0.141 0.000 0.775 429 L CB -0.155 41.628 42.059 -0.460 0.000 0.913 429 L HN 0.276 nan 8.230 nan 0.000 0.440 430 E N 0.147 120.279 120.200 -0.113 0.000 2.072 430 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 430 E C 1.982 178.588 176.600 0.011 0.000 0.982 430 E CA 0.753 57.121 56.400 -0.053 0.000 0.803 430 E CB 0.186 29.823 29.700 -0.104 0.000 0.755 430 E HN 0.264 nan 8.360 nan 0.000 0.453 431 E N 0.017 120.222 120.200 0.008 0.000 2.273 431 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 431 E C 1.036 177.664 176.600 0.048 0.000 1.002 431 E CA 0.861 57.276 56.400 0.026 0.000 0.828 431 E CB 0.212 29.926 29.700 0.023 0.000 0.747 431 E HN -0.018 nan 8.360 nan 0.000 0.491 432 R N -1.259 119.291 120.500 0.084 0.000 2.552 432 R HA 0.200 4.540 4.340 -0.000 0.000 0.314 432 R C 0.475 176.861 176.300 0.144 0.000 1.041 432 R CA 0.598 56.776 56.100 0.129 0.000 1.076 432 R CB 0.857 31.267 30.300 0.185 0.000 1.290 432 R HN 0.251 nan 8.270 nan 0.000 0.563 433 G N 0.612 109.454 108.800 0.070 0.000 2.141 433 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 433 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 433 G C -0.365 174.422 174.900 -0.187 0.000 0.982 433 G CA -0.184 44.890 45.100 -0.043 0.000 0.662 433 G HN 0.294 nan 8.290 nan 0.000 0.527 434 Y N -0.949 119.354 120.300 0.005 0.000 2.361 434 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 434 Y C 0.452 176.413 175.900 0.101 0.000 1.101 434 Y CA -0.563 57.564 58.100 0.044 0.000 1.137 434 Y CB 2.170 40.631 38.460 0.001 0.000 1.207 434 Y HN 0.253 nan 8.280 nan 0.000 0.463 435 V N 5.361 125.412 119.914 0.230 0.000 2.735 435 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 435 V C -1.326 174.893 176.094 0.207 0.000 1.061 435 V CA -1.100 61.319 62.300 0.198 0.000 0.913 435 V CB 1.401 33.239 31.823 0.026 0.000 1.005 435 V HN 0.590 nan 8.190 nan 0.000 0.428 436 F N 6.679 126.594 119.950 -0.059 0.000 2.467 436 F HA 0.498 5.025 4.527 0.000 0.000 0.362 436 F C 0.717 176.352 175.800 -0.275 0.000 1.090 436 F CA 0.409 58.122 58.000 -0.479 0.000 1.202 436 F CB 1.562 40.271 39.000 -0.484 0.000 1.113 436 F HN 0.388 nan 8.300 nan 0.000 0.541 437 V N 3.035 122.403 119.914 -0.909 0.000 3.252 437 V HA 0.776 4.896 4.120 -0.000 0.000 0.320 437 V C 0.321 175.931 176.094 -0.807 0.000 1.459 437 V CA 0.301 62.206 62.300 -0.659 0.000 1.095 437 V CB -0.421 31.209 31.823 -0.322 0.000 0.997 437 V HN 1.303 nan 8.190 nan 0.000 0.469 438 G N -0.640 107.164 108.800 -1.660 0.000 2.359 438 G HA2 0.295 4.255 3.960 -0.000 0.000 0.314 438 G HA3 0.295 4.255 3.960 -0.000 0.000 0.314 438 G C -1.733 172.807 174.900 -0.601 0.000 1.364 438 G CA -0.741 43.813 45.100 -0.909 0.000 0.978 438 G HN 0.137 nan 8.290 nan 0.000 0.615 439 Y N 0.242 120.544 120.300 0.003 0.000 2.496 439 Y HA 0.775 5.325 4.550 -0.000 0.000 0.331 439 Y C 0.605 176.557 175.900 0.087 0.000 1.140 439 Y CA -0.461 57.719 58.100 0.132 0.000 1.166 439 Y CB 1.978 40.534 38.460 0.161 0.000 1.249 439 Y HN 0.677 nan 8.280 nan 0.000 0.479 440 H N 0.365 119.535 119.070 0.166 0.000 2.840 440 H HA 0.489 5.045 4.556 -0.000 0.000 0.340 440 H C -1.050 174.291 175.328 0.021 0.000 1.004 440 H CA -0.608 55.434 56.048 -0.010 0.000 1.288 440 H CB 1.481 31.215 29.762 -0.048 0.000 1.607 440 H HN 0.909 nan 8.280 nan 0.000 0.522 441 G N 2.843 111.370 108.800 -0.454 0.000 2.379 441 G HA2 0.548 4.508 3.960 -0.000 0.000 0.327 441 G HA3 0.548 4.508 3.960 -0.000 0.000 0.327 441 G C -0.691 174.007 174.900 -0.336 0.000 1.145 441 G CA -0.277 44.666 45.100 -0.261 0.000 0.905 441 G HN 0.679 nan 8.290 nan 0.000 0.466 442 T N -1.207 113.229 114.554 -0.196 0.000 2.671 442 T HA 0.638 4.988 4.350 -0.000 0.000 0.300 442 T C -0.383 174.301 174.700 -0.027 0.000 1.238 442 T CA -0.932 61.110 62.100 -0.097 0.000 1.020 442 T CB 0.957 69.672 68.868 -0.255 0.000 1.503 442 T HN 0.743 nan 8.240 nan 0.000 0.497 443 F N 0.198 120.108 119.950 -0.068 0.000 2.378 443 F HA 0.627 5.153 4.527 -0.000 0.000 0.319 443 F C 1.702 177.459 175.800 -0.072 0.000 1.155 443 F CA -1.628 56.338 58.000 -0.057 0.000 1.157 443 F CB -0.252 38.735 39.000 -0.022 0.000 1.252 443 F HN 0.460 nan 8.300 nan 0.000 0.550 444 L N -0.286 121.007 121.223 0.118 0.000 2.051 444 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 444 L C 2.182 179.051 176.870 -0.002 0.000 1.076 444 L CA 1.825 56.691 54.840 0.044 0.000 0.758 444 L CB -0.681 41.465 42.059 0.144 0.000 0.890 444 L HN 0.704 nan 8.230 nan 0.000 0.433 445 E N 0.097 120.341 120.200 0.073 0.000 2.072 445 E HA -0.121 4.228 4.350 -0.000 0.000 0.190 445 E C 2.281 178.764 176.600 -0.196 0.000 0.982 445 E CA 1.244 57.669 56.400 0.042 0.000 0.803 445 E CB -0.333 29.503 29.700 0.227 0.000 0.755 445 E HN 0.442 nan 8.360 nan 0.000 0.453 446 A N 1.110 123.520 122.820 -0.684 0.000 1.898 446 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 446 A C 2.363 179.703 177.584 -0.407 0.000 1.181 446 A CA 1.737 53.385 52.037 -0.649 0.000 0.620 446 A CB -0.887 17.422 19.000 -1.153 0.000 0.819 446 A HN 0.274 nan 8.150 nan 0.000 0.442 447 A N -0.419 122.100 122.820 -0.503 0.000 1.865 447 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 447 A C 2.180 179.448 177.584 -0.526 0.000 1.191 447 A CA 2.384 54.034 52.037 -0.644 0.000 0.623 447 A CB -0.697 17.681 19.000 -1.036 0.000 0.826 447 A HN 0.587 nan 8.150 nan 0.000 0.444 448 Q N 0.943 120.636 119.800 -0.177 0.000 2.077 448 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 448 Q C 2.171 178.326 176.000 0.258 0.000 0.989 448 Q CA 3.186 59.208 55.803 0.365 0.000 0.853 448 Q CB -0.621 28.368 28.738 0.419 0.000 0.907 448 Q HN 0.717 nan 8.270 nan 0.000 0.418 449 S N -0.983 114.780 115.700 0.105 0.000 2.414 449 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 449 S C 2.020 176.640 174.600 0.033 0.000 1.022 449 S CA 0.812 59.075 58.200 0.105 0.000 0.958 449 S CB -0.442 62.792 63.200 0.057 0.000 0.797 449 S HN 0.471 nan 8.310 nan 0.000 0.493 450 I N 1.400 121.937 120.570 -0.055 0.000 2.202 450 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 450 I C 2.390 178.445 176.117 -0.103 0.000 1.091 450 I CA 1.059 62.311 61.300 -0.080 0.000 1.368 450 I CB -0.426 37.515 38.000 -0.097 0.000 1.058 450 I HN 0.215 nan 8.210 nan 0.000 0.410 451 V N 0.225 120.027 119.914 -0.185 0.000 2.490 451 V HA -0.212 3.907 4.120 -0.000 0.000 0.250 451 V C 0.703 176.549 176.094 -0.414 0.000 1.061 451 V CA 1.576 63.664 62.300 -0.353 0.000 1.064 451 V CB -0.588 30.980 31.823 -0.425 0.000 0.670 451 V HN 0.290 nan 8.190 nan 0.000 0.461 452 F N -0.206 119.801 119.950 0.094 0.000 2.679 452 F HA 0.678 5.205 4.527 -0.000 0.000 0.354 452 F C 0.938 176.769 175.800 0.051 0.000 1.423 452 F CA 0.210 58.255 58.000 0.075 0.000 1.141 452 F CB 0.879 39.921 39.000 0.070 0.000 1.168 452 F HN -0.013 nan 8.300 nan 0.000 0.530 453 G N -1.250 107.647 108.800 0.162 0.000 4.397 453 G HA2 0.401 4.361 3.960 -0.000 0.000 0.149 453 G HA3 0.401 4.361 3.960 -0.000 0.000 0.149 453 G C 0.450 175.380 174.900 0.049 0.000 0.854 453 G CA 0.382 45.543 45.100 0.101 0.000 0.842 453 G HN 0.825 nan 8.290 nan 0.000 0.432 454 G N -0.795 108.020 108.800 0.024 0.000 2.781 454 G HA2 0.123 4.083 3.960 -0.000 0.000 0.683 454 G HA3 0.123 4.083 3.960 -0.000 0.000 0.683 454 G C -0.258 174.601 174.900 -0.069 0.000 1.390 454 G CA -0.301 44.787 45.100 -0.020 0.000 0.850 454 G HN 1.151 nan 8.290 nan 0.000 0.557 455 V N 3.061 122.897 119.914 -0.129 0.000 2.370 455 V HA 0.383 4.503 4.120 -0.000 0.000 0.257 455 V C 0.564 176.598 176.094 -0.101 0.000 1.064 455 V CA -0.102 62.079 62.300 -0.197 0.000 0.975 455 V CB 0.354 31.896 31.823 -0.468 0.000 1.067 455 V HN 0.637 nan 8.190 nan 0.000 0.485 456 R N 3.372 123.806 120.500 -0.109 0.000 2.604 456 R HA 0.798 5.138 4.340 -0.000 0.000 0.287 456 R C 0.171 176.239 176.300 -0.386 0.000 0.970 456 R CA -0.495 55.504 56.100 -0.168 0.000 0.946 456 R CB 1.724 31.949 30.300 -0.126 0.000 1.127 456 R HN 0.652 nan 8.270 nan 0.000 0.473 465 I N -0.309 120.189 120.570 -0.121 0.000 2.151 465 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 465 I C 1.200 176.987 176.117 -0.551 0.000 1.080 465 I CA 1.938 63.008 61.300 -0.384 0.000 1.339 465 I CB 0.069 37.776 38.000 -0.489 0.000 1.039 465 I HN 0.813 nan 8.210 nan 0.000 0.409 466 W N 2.379 123.700 121.300 0.036 0.000 3.213 466 W HA 0.161 4.821 4.660 -0.000 0.000 0.430 466 W C 0.495 177.042 176.519 0.047 0.000 0.975 466 W CA -0.781 56.578 57.345 0.023 0.000 2.015 466 W CB -0.250 29.236 29.460 0.043 0.000 1.047 466 W HN 0.038 nan 8.180 nan 0.000 0.797 467 R N 0.759 121.369 120.500 0.183 0.000 2.347 467 R HA 0.717 5.057 4.340 -0.000 0.000 0.304 467 R C 0.345 176.661 176.300 0.027 0.000 1.072 467 R CA 0.026 56.276 56.100 0.248 0.000 0.980 467 R CB 0.669 31.177 30.300 0.347 0.000 0.986 467 R HN 0.098 nan 8.270 nan 0.000 0.448 468 G N 2.066 110.751 108.800 -0.192 0.000 2.488 468 G HA2 0.343 4.303 3.960 -0.000 0.000 0.301 468 G HA3 0.343 4.303 3.960 -0.000 0.000 0.301 468 G C -2.107 172.282 174.900 -0.852 0.000 1.339 468 G CA -0.893 43.734 45.100 -0.789 0.000 0.803 468 G HN 0.474 nan 8.290 nan 0.000 0.482 469 F N 0.836 120.127 119.950 -1.099 0.000 2.427 469 F HA 0.773 5.300 4.527 -0.000 0.000 0.346 469 F C -1.128 174.439 175.800 -0.389 0.000 1.120 469 F CA -1.452 56.117 58.000 -0.719 0.000 1.033 469 F CB 1.193 39.688 39.000 -0.843 0.000 1.126 469 F HN 0.368 nan 8.300 nan 0.000 0.462 470 Y N 7.101 127.002 120.300 -0.665 0.000 2.308 470 Y HA 0.539 5.089 4.550 -0.000 0.000 0.329 470 Y C 0.421 175.981 175.900 -0.567 0.000 1.111 470 Y CA -0.553 57.245 58.100 -0.504 0.000 1.179 470 Y CB 1.030 39.264 38.460 -0.376 0.000 1.201 470 Y HN 0.580 nan 8.280 nan 0.000 0.483 471 I N -0.096 120.330 120.570 -0.239 0.000 3.239 471 I HA 1.057 5.227 4.170 -0.000 0.000 0.314 471 I C -1.341 174.745 176.117 -0.051 0.000 1.126 471 I CA -1.424 59.789 61.300 -0.145 0.000 0.973 471 I CB 2.463 40.375 38.000 -0.147 0.000 1.252 471 I HN 0.529 nan 8.210 nan 0.000 0.463 472 A N 0.946 123.778 122.820 0.019 0.000 2.488 472 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 472 A C 0.279 177.946 177.584 0.138 0.000 1.044 472 A CA -0.085 51.997 52.037 0.076 0.000 0.693 472 A CB 1.297 20.356 19.000 0.098 0.000 1.272 472 A HN 1.078 nan 8.150 nan 0.000 0.402 473 G N 0.245 109.116 108.800 0.117 0.000 2.403 473 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 473 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 473 G C 0.331 175.402 174.900 0.285 0.000 1.154 473 G CA 0.957 46.143 45.100 0.143 0.000 0.784 473 G HN 0.703 nan 8.290 nan 0.000 0.538 474 D N 0.926 121.448 120.400 0.203 0.000 2.352 474 D HA 0.184 4.823 4.640 -0.000 0.000 0.245 474 D C -0.934 175.444 176.300 0.131 0.000 1.224 474 D CA -2.337 51.760 54.000 0.161 0.000 0.879 474 D CB 1.788 42.645 40.800 0.094 0.000 1.057 474 D HN 0.056 nan 8.370 nan 0.000 0.491 475 P HA -0.203 nan 4.420 nan 0.000 0.218 475 P C 1.024 178.282 177.300 -0.070 0.000 1.146 475 P CA 0.905 63.835 63.100 -0.283 0.000 0.813 475 P CB 0.245 31.590 31.700 -0.592 0.000 0.778 476 A N -0.198 122.600 122.820 -0.036 0.000 1.933 476 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 476 A C 2.218 179.842 177.584 0.068 0.000 1.175 476 A CA 1.539 53.563 52.037 -0.022 0.000 0.628 476 A CB -1.478 17.495 19.000 -0.044 0.000 0.814 476 A HN 0.214 nan 8.150 nan 0.000 0.444 477 L N -0.511 120.768 121.223 0.094 0.000 2.044 477 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 477 L C 2.608 179.633 176.870 0.259 0.000 1.075 477 L CA 2.111 57.045 54.840 0.156 0.000 0.747 477 L CB -0.790 41.352 42.059 0.139 0.000 0.903 477 L HN 0.288 nan 8.230 nan 0.000 0.435 478 A N -1.420 121.516 122.820 0.193 0.000 1.972 478 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 478 A C 2.275 179.990 177.584 0.219 0.000 1.169 478 A CA 1.602 53.747 52.037 0.179 0.000 0.635 478 A CB -1.237 17.841 19.000 0.129 0.000 0.810 478 A HN 0.637 nan 8.150 nan 0.000 0.446 479 Y N 0.977 121.299 120.300 0.036 0.000 2.403 479 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 479 Y C 2.229 178.126 175.900 -0.006 0.000 1.143 479 Y CA 0.953 59.052 58.100 -0.003 0.000 1.257 479 Y CB -0.418 38.017 38.460 -0.043 0.000 0.984 479 Y HN 0.255 nan 8.280 nan 0.000 0.550 480 G N -1.951 106.942 108.800 0.155 0.000 2.598 480 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 480 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 480 G C 0.648 175.352 174.900 -0.326 0.000 1.131 480 G CA 0.527 45.567 45.100 -0.099 0.000 0.785 480 G HN 0.516 nan 8.290 nan 0.000 0.539 481 Y N -0.308 119.944 120.300 -0.080 0.000 2.481 481 Y HA 0.496 5.046 4.550 -0.000 0.000 0.247 481 Y C 1.809 177.634 175.900 -0.125 0.000 1.151 481 Y CA -0.596 57.441 58.100 -0.104 0.000 1.238 481 Y CB 0.516 38.891 38.460 -0.141 0.000 1.179 481 Y HN 0.144 nan 8.280 nan 0.000 0.524 482 A N 1.691 124.479 122.820 -0.054 0.000 3.135 482 A HA 0.427 4.747 4.320 -0.000 0.000 0.253 482 A C 0.178 177.673 177.584 -0.148 0.000 1.638 482 A CA -0.015 51.932 52.037 -0.149 0.000 1.295 482 A CB -1.129 17.681 19.000 -0.317 0.000 1.106 482 A HN 0.528 nan 8.150 nan 0.000 0.648 483 Q N -0.967 118.809 119.800 -0.040 0.000 2.702 483 Q HA 0.286 4.626 4.340 -0.000 0.000 0.289 483 Q C -1.997 174.014 176.000 0.018 0.000 0.923 483 Q CA -1.083 54.704 55.803 -0.027 0.000 0.787 483 Q CB 0.526 29.218 28.738 -0.077 0.000 1.476 483 Q HN 0.154 nan 8.270 nan 0.000 0.402 484 D N 1.309 121.701 120.400 -0.014 0.000 2.425 484 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 484 D C -0.023 176.220 176.300 -0.096 0.000 1.147 484 D CA 0.336 54.279 54.000 -0.094 0.000 0.879 484 D CB 1.378 42.122 40.800 -0.093 0.000 1.179 484 D HN 0.554 nan 8.370 nan 0.000 0.456 485 Q N 0.579 120.304 119.800 -0.125 0.000 2.384 485 Q HA 0.135 4.475 4.340 -0.000 0.000 0.207 485 Q C 0.454 176.399 176.000 -0.091 0.000 0.904 485 Q CA 0.528 56.276 55.803 -0.093 0.000 0.933 485 Q CB 0.762 29.456 28.738 -0.073 0.000 1.077 485 Q HN 0.657 nan 8.270 nan 0.000 0.522 486 E N 0.889 121.021 120.200 -0.114 0.000 2.367 486 E HA 0.465 4.815 4.350 -0.000 0.000 0.273 486 E C -2.906 173.639 176.600 -0.092 0.000 0.903 486 E CA -2.408 53.936 56.400 -0.093 0.000 0.764 486 E CB 0.638 30.281 29.700 -0.095 0.000 1.252 486 E HN -0.172 nan 8.360 nan 0.000 0.446 487 P HA 0.148 nan 4.420 nan 0.000 0.268 487 P C -0.666 176.592 177.300 -0.071 0.000 1.208 487 P CA 0.145 63.211 63.100 -0.056 0.000 0.777 487 P CB 0.649 32.327 31.700 -0.038 0.000 0.875 488 D N 0.562 120.924 120.400 -0.063 0.000 2.511 488 D HA 0.304 4.944 4.640 -0.000 0.000 0.283 488 D C 1.394 177.673 176.300 -0.034 0.000 1.198 488 D CA -0.341 53.619 54.000 -0.066 0.000 1.097 488 D CB -0.605 40.162 40.800 -0.055 0.000 1.160 488 D HN 0.214 nan 8.370 nan 0.000 0.589 489 A N -0.717 122.092 122.820 -0.019 0.000 1.908 489 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 489 A C 1.998 179.581 177.584 -0.002 0.000 1.181 489 A CA 1.328 53.362 52.037 -0.006 0.000 0.627 489 A CB -0.587 18.417 19.000 0.007 0.000 0.818 489 A HN 0.434 nan 8.150 nan 0.000 0.445 490 R N -1.190 119.310 120.500 0.001 0.000 2.334 490 R HA 0.187 4.527 4.340 -0.000 0.000 0.220 490 R C 1.068 177.367 176.300 -0.002 0.000 0.917 490 R CA 0.674 56.776 56.100 0.003 0.000 1.073 490 R CB -0.362 29.945 30.300 0.011 0.000 1.056 490 R HN 0.828 nan 8.270 nan 0.000 0.506 491 G N 2.120 110.915 108.800 -0.009 0.000 2.147 491 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 491 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 491 G C -0.050 174.843 174.900 -0.013 0.000 1.005 491 G CA 0.101 45.193 45.100 -0.013 0.000 0.713 491 G HN 0.301 nan 8.290 nan 0.000 0.515 492 R N -0.942 119.550 120.500 -0.013 0.000 2.643 492 R HA 0.818 5.158 4.340 -0.000 0.000 0.272 492 R C 0.002 176.290 176.300 -0.021 0.000 0.995 492 R CA -0.726 55.368 56.100 -0.010 0.000 1.032 492 R CB 1.371 31.673 30.300 0.003 0.000 1.126 492 R HN 0.215 nan 8.270 nan 0.000 0.505 493 I N 3.122 123.682 120.570 -0.018 0.000 2.540 493 I HA 0.301 4.471 4.170 -0.000 0.000 0.280 493 I C -0.442 175.667 176.117 -0.013 0.000 1.083 493 I CA -0.573 60.711 61.300 -0.027 0.000 1.080 493 I CB 0.967 38.948 38.000 -0.032 0.000 1.205 493 I HN 0.587 nan 8.210 nan 0.000 0.459 494 R N 4.179 124.677 120.500 -0.004 0.000 2.867 494 R HA 0.557 4.897 4.340 -0.000 0.000 0.268 494 R C -0.814 175.487 176.300 0.002 0.000 1.014 494 R CA -0.857 55.247 56.100 0.006 0.000 0.946 494 R CB 0.943 31.256 30.300 0.022 0.000 1.208 494 R HN 0.468 nan 8.270 nan 0.000 0.477 495 N N -0.268 118.429 118.700 -0.005 0.000 2.202 495 N HA 0.059 4.799 4.740 -0.000 0.000 0.218 495 N C 0.099 175.602 175.510 -0.012 0.000 1.328 495 N CA 0.380 53.410 53.050 -0.034 0.000 0.884 495 N CB 0.092 38.554 38.487 -0.041 0.000 1.106 495 N HN 0.766 nan 8.380 nan 0.000 0.439 496 G N -2.114 106.650 108.800 -0.059 0.000 3.247 496 G HA2 0.730 4.690 3.960 -0.000 0.000 0.199 496 G HA3 0.730 4.690 3.960 -0.000 0.000 0.199 496 G C -1.644 173.210 174.900 -0.077 0.000 1.172 496 G CA -0.122 44.954 45.100 -0.040 0.000 0.844 496 G HN 0.868 nan 8.290 nan 0.000 0.619 497 A N -1.226 121.516 122.820 -0.131 0.000 2.556 497 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 497 A C -1.468 176.047 177.584 -0.115 0.000 1.091 497 A CA -0.515 51.455 52.037 -0.112 0.000 0.704 497 A CB 1.366 20.247 19.000 -0.199 0.000 1.300 497 A HN 0.599 nan 8.150 nan 0.000 0.406 498 L N 1.491 122.703 121.223 -0.018 0.000 2.307 498 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 498 L C -1.062 175.884 176.870 0.127 0.000 1.023 498 L CA -0.800 54.079 54.840 0.066 0.000 0.810 498 L CB 1.446 43.572 42.059 0.113 0.000 1.231 498 L HN 0.488 nan 8.230 nan 0.000 0.423 499 L N 3.302 124.632 121.223 0.178 0.000 2.333 499 L HA 0.556 4.896 4.340 -0.000 0.000 0.269 499 L C -0.062 176.987 176.870 0.298 0.000 1.010 499 L CA -0.610 54.335 54.840 0.175 0.000 0.818 499 L CB 1.739 43.866 42.059 0.113 0.000 1.306 499 L HN 0.511 nan 8.230 nan 0.000 0.430 500 R N 0.719 121.379 120.500 0.267 0.000 2.294 500 R HA 0.633 4.973 4.340 -0.000 0.000 0.319 500 R C -1.043 175.390 176.300 0.223 0.000 0.984 500 R CA -0.685 55.581 56.100 0.277 0.000 0.861 500 R CB 1.705 32.190 30.300 0.308 0.000 1.104 500 R HN 0.299 nan 8.270 nan 0.000 0.451 501 V N 4.505 124.442 119.914 0.037 0.000 2.394 501 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 501 V C -0.738 175.271 176.094 -0.141 0.000 1.031 501 V CA -0.638 61.667 62.300 0.009 0.000 0.881 501 V CB 0.699 32.529 31.823 0.011 0.000 0.982 501 V HN 0.577 nan 8.190 nan 0.000 0.451 502 Y N 3.399 123.744 120.300 0.075 0.000 2.429 502 Y HA 0.727 5.277 4.550 -0.000 0.000 0.342 502 Y C 0.169 176.204 175.900 0.225 0.000 1.004 502 Y CA -0.820 57.367 58.100 0.145 0.000 1.075 502 Y CB 2.212 40.753 38.460 0.135 0.000 1.214 502 Y HN 0.568 nan 8.280 nan 0.000 0.455 503 V N 0.200 120.316 119.914 0.337 0.000 3.102 503 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 503 V C -3.140 172.906 176.094 -0.079 0.000 1.135 503 V CA -3.405 59.024 62.300 0.215 0.000 1.022 503 V CB 2.359 34.275 31.823 0.156 0.000 1.056 503 V HN 0.446 nan 8.190 nan 0.000 0.436 504 P HA 0.354 nan 4.420 nan 0.000 0.271 504 P C 0.392 177.550 177.300 -0.237 0.000 1.216 504 P CA -0.172 62.621 63.100 -0.510 0.000 0.776 504 P CB 0.687 32.154 31.700 -0.388 0.000 0.881 505 R N 2.558 122.929 120.500 -0.215 0.000 2.105 505 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 505 R C 1.798 178.038 176.300 -0.100 0.000 1.135 505 R CA 2.383 58.406 56.100 -0.130 0.000 0.967 505 R CB -0.659 29.583 30.300 -0.097 0.000 0.861 505 R HN 0.561 nan 8.270 nan 0.000 0.442 506 S N -1.043 114.599 115.700 -0.097 0.000 2.507 506 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 506 S C 1.628 176.213 174.600 -0.025 0.000 0.988 506 S CA 1.213 59.380 58.200 -0.055 0.000 0.944 506 S CB 0.159 63.329 63.200 -0.050 0.000 0.762 506 S HN 0.264 nan 8.310 nan 0.000 0.526 507 S N 1.231 116.919 115.700 -0.021 0.000 2.528 507 S HA 0.337 4.807 4.470 -0.000 0.000 0.219 507 S C 1.458 176.121 174.600 0.104 0.000 0.985 507 S CA -0.061 58.170 58.200 0.051 0.000 0.914 507 S CB -0.364 62.889 63.200 0.089 0.000 0.776 507 S HN 0.443 nan 8.310 nan 0.000 0.526 508 L N 1.417 122.643 121.223 0.005 0.000 2.263 508 L HA -0.091 4.249 4.340 -0.000 0.000 0.216 508 L C -1.089 175.796 176.870 0.025 0.000 1.111 508 L CA 1.031 55.855 54.840 -0.028 0.000 0.773 508 L CB -1.402 40.584 42.059 -0.121 0.000 0.906 508 L HN 0.184 nan 8.230 nan 0.000 0.439 509 P HA -0.073 nan 4.420 nan 0.000 0.234 509 P C 1.078 178.306 177.300 -0.120 0.000 1.167 509 P CA 1.063 64.135 63.100 -0.046 0.000 0.763 509 P CB 0.055 31.756 31.700 0.002 0.000 0.835 510 G N -2.198 106.587 108.800 -0.026 0.000 3.502 510 G HA2 0.113 4.073 3.960 -0.000 0.000 0.267 510 G HA3 0.113 4.073 3.960 -0.000 0.000 0.267 510 G C -0.338 174.449 174.900 -0.187 0.000 1.090 510 G CA -0.015 45.068 45.100 -0.029 0.000 0.795 510 G HN 0.112 nan 8.290 nan 0.000 0.535 511 F N 1.158 120.813 119.950 -0.492 0.000 2.361 511 F HA 0.593 5.120 4.527 -0.000 0.000 0.364 511 F C -0.227 175.200 175.800 -0.621 0.000 1.117 511 F CA -1.027 56.687 58.000 -0.477 0.000 1.071 511 F CB 1.033 39.770 39.000 -0.438 0.000 1.188 511 F HN 0.012 nan 8.300 nan 0.000 0.464 512 Y N 2.236 122.515 120.300 -0.034 0.000 2.654 512 Y HA 0.753 5.303 4.550 -0.000 0.000 0.327 512 Y C -0.255 175.668 175.900 0.038 0.000 1.122 512 Y CA -1.245 56.872 58.100 0.029 0.000 1.227 512 Y CB 1.551 40.000 38.460 -0.018 0.000 1.370 512 Y HN 0.393 nan 8.280 nan 0.000 0.528 513 R N -0.394 120.257 120.500 0.252 0.000 2.548 513 R HA 0.692 5.032 4.340 -0.000 0.000 0.280 513 R C -1.615 174.758 176.300 0.121 0.000 1.061 513 R CA -0.745 55.459 56.100 0.174 0.000 0.915 513 R CB 1.914 32.345 30.300 0.218 0.000 1.210 513 R HN 0.619 nan 8.270 nan 0.000 0.442 514 T N -0.083 114.516 114.554 0.074 0.000 2.916 514 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 514 T C 0.544 175.261 174.700 0.028 0.000 1.055 514 T CA -0.374 61.752 62.100 0.044 0.000 1.009 514 T CB 1.676 70.559 68.868 0.026 0.000 1.118 514 T HN 0.704 nan 8.240 nan 0.000 0.497 515 S N 2.243 117.955 115.700 0.019 0.000 2.540 515 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 515 S C 0.548 175.147 174.600 -0.003 0.000 0.977 515 S CA -0.434 57.772 58.200 0.011 0.000 0.918 515 S CB -0.359 62.849 63.200 0.014 0.000 0.806 515 S HN 0.554 nan 8.310 nan 0.000 0.496 516 L N 3.067 124.284 121.223 -0.010 0.000 2.395 516 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 516 L C 0.554 177.392 176.870 -0.054 0.000 1.133 516 L CA -0.629 54.196 54.840 -0.025 0.000 0.812 516 L CB 0.943 42.990 42.059 -0.020 0.000 1.125 516 L HN 0.205 nan 8.230 nan 0.000 0.452 517 T N -0.525 113.989 114.554 -0.067 0.000 2.869 517 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 517 T C 1.155 175.748 174.700 -0.180 0.000 0.987 517 T CA -0.931 61.109 62.100 -0.101 0.000 1.109 517 T CB 1.075 69.895 68.868 -0.079 0.000 0.932 517 T HN 0.267 nan 8.240 nan 0.000 0.518 518 L N 1.463 122.507 121.223 -0.298 0.000 2.651 518 L HA 0.014 4.354 4.340 -0.000 0.000 0.236 518 L C 2.413 178.930 176.870 -0.588 0.000 1.173 518 L CA 1.223 55.699 54.840 -0.607 0.000 0.843 518 L CB -2.325 39.158 42.059 -0.960 0.000 0.964 518 L HN 0.988 nan 8.230 nan 0.000 0.454 519 A N -0.409 122.227 122.820 -0.306 0.000 1.984 519 A HA 0.295 4.615 4.320 -0.000 0.000 0.214 519 A C 1.524 179.059 177.584 -0.081 0.000 1.173 519 A CA 0.505 52.433 52.037 -0.181 0.000 0.673 519 A CB -0.318 18.611 19.000 -0.119 0.000 0.830 519 A HN 0.299 nan 8.150 nan 0.000 0.453 520 A N 1.392 124.168 122.820 -0.073 0.000 2.598 520 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 520 A C -0.406 177.184 177.584 0.010 0.000 1.032 520 A CA -0.109 51.913 52.037 -0.026 0.000 0.760 520 A CB -0.194 18.790 19.000 -0.026 0.000 0.946 520 A HN 0.356 nan 8.150 nan 0.000 0.512 521 P HA -0.266 nan 4.420 nan 0.000 0.220 521 P C 0.822 178.155 177.300 0.056 0.000 1.155 521 P CA 2.007 65.132 63.100 0.042 0.000 0.880 521 P CB 0.059 31.776 31.700 0.028 0.000 0.790 522 E N -0.530 119.696 120.200 0.042 0.000 2.465 522 E HA 0.153 4.502 4.350 -0.000 0.000 0.191 522 E C 1.729 178.366 176.600 0.063 0.000 1.053 522 E CA 0.449 56.876 56.400 0.044 0.000 0.869 522 E CB -0.725 28.991 29.700 0.025 0.000 0.977 522 E HN 0.157 nan 8.360 nan 0.000 0.483 523 A N 2.252 125.121 122.820 0.082 0.000 1.865 523 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 523 A C 2.544 180.262 177.584 0.223 0.000 1.191 523 A CA 2.403 54.507 52.037 0.111 0.000 0.623 523 A CB -1.004 18.017 19.000 0.033 0.000 0.826 523 A HN 0.395 nan 8.150 nan 0.000 0.444 524 A N -0.652 122.361 122.820 0.321 0.000 1.881 524 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 524 A C 2.488 180.105 177.584 0.055 0.000 1.215 524 A CA 2.617 54.788 52.037 0.224 0.000 0.648 524 A CB -1.622 17.456 19.000 0.131 0.000 0.832 524 A HN 0.972 nan 8.150 nan 0.000 0.455 525 G N -1.282 107.540 108.800 0.037 0.000 2.422 525 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 525 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 525 G C 1.438 176.329 174.900 -0.015 0.000 1.140 525 G CA 1.330 46.426 45.100 -0.006 0.000 0.775 525 G HN 0.570 nan 8.290 nan 0.000 0.545 526 E N 0.446 120.655 120.200 0.014 0.000 2.072 526 E HA -0.053 4.296 4.350 -0.000 0.000 0.191 526 E C 2.564 179.148 176.600 -0.026 0.000 0.985 526 E CA 0.702 57.100 56.400 -0.002 0.000 0.801 526 E CB -0.413 29.298 29.700 0.019 0.000 0.750 526 E HN 0.176 nan 8.360 nan 0.000 0.452 527 V N 1.105 121.030 119.914 0.019 0.000 2.548 527 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 527 V C 1.958 177.960 176.094 -0.154 0.000 1.055 527 V CA 1.973 64.264 62.300 -0.015 0.000 1.065 527 V CB -0.445 31.476 31.823 0.164 0.000 0.681 527 V HN 0.299 nan 8.190 nan 0.000 0.462 528 E N -0.103 120.008 120.200 -0.148 0.000 2.208 528 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 528 E C 2.362 178.838 176.600 -0.207 0.000 0.988 528 E CA 0.671 56.944 56.400 -0.210 0.000 0.828 528 E CB -0.127 29.482 29.700 -0.152 0.000 0.763 528 E HN 0.467 nan 8.360 nan 0.000 0.478 529 R N 0.914 121.320 120.500 -0.157 0.000 2.092 529 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 529 R C 2.117 178.290 176.300 -0.213 0.000 1.119 529 R CA 0.854 56.869 56.100 -0.141 0.000 0.970 529 R CB 0.018 30.264 30.300 -0.089 0.000 0.864 529 R HN 0.135 nan 8.270 nan 0.000 0.440 530 L N -0.116 120.920 121.223 -0.311 0.000 2.084 530 L HA -0.084 4.256 4.340 -0.000 0.000 0.202 530 L C 2.276 178.634 176.870 -0.854 0.000 1.074 530 L CA 0.401 54.901 54.840 -0.566 0.000 0.757 530 L CB -0.364 41.333 42.059 -0.603 0.000 0.918 530 L HN 0.111 nan 8.230 nan 0.000 0.444 531 I N 0.486 120.628 120.570 -0.713 0.000 2.194 531 I HA -0.219 3.950 4.170 -0.000 0.000 0.246 531 I C 1.707 177.586 176.117 -0.396 0.000 1.093 531 I CA 1.697 62.643 61.300 -0.590 0.000 1.355 531 I CB -0.915 36.739 38.000 -0.576 0.000 1.046 531 I HN 0.474 nan 8.210 nan 0.000 0.413 532 G N -0.287 108.321 108.800 -0.319 0.000 2.132 532 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.234 532 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.234 532 G C 0.198 175.090 174.900 -0.013 0.000 0.989 532 G CA 0.377 45.398 45.100 -0.132 0.000 0.676 532 G HN 0.915 nan 8.290 nan 0.000 0.522 533 H N -2.582 116.435 119.070 -0.088 0.000 3.037 533 H HA 0.695 5.250 4.556 -0.000 0.000 0.336 533 H C -3.064 172.209 175.328 -0.092 0.000 1.323 533 H CA -1.376 54.627 56.048 -0.074 0.000 1.159 533 H CB 0.435 30.162 29.762 -0.060 0.000 1.882 533 H HN 0.124 nan 8.280 nan 0.000 0.535 534 P HA 0.094 nan 4.420 nan 0.000 0.270 534 P C -0.105 177.228 177.300 0.056 0.000 1.223 534 P CA -0.399 62.711 63.100 0.016 0.000 0.785 534 P CB 1.298 32.998 31.700 0.000 0.000 0.923 535 L N 2.557 123.709 121.223 -0.118 0.000 2.473 535 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 535 L C -1.635 175.175 176.870 -0.101 0.000 1.215 535 L CA -1.584 53.143 54.840 -0.187 0.000 0.823 535 L CB -0.758 41.027 42.059 -0.456 0.000 1.099 535 L HN 0.296 nan 8.230 nan 0.000 0.483 536 P HA 0.136 nan 4.420 nan 0.000 0.272 536 P C -0.693 176.627 177.300 0.034 0.000 1.230 536 P CA -0.457 62.600 63.100 -0.071 0.000 0.788 536 P CB 0.465 32.161 31.700 -0.005 0.000 0.949 537 L N 1.991 123.198 121.223 -0.026 0.000 2.490 537 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 537 L C 1.631 178.545 176.870 0.072 0.000 1.201 537 L CA 0.512 55.358 54.840 0.010 0.000 0.869 537 L CB 0.080 42.082 42.059 -0.096 0.000 1.123 537 L HN 0.462 nan 8.230 nan 0.000 0.484 538 R N 2.557 123.139 120.500 0.137 0.000 1.805 538 R HA 0.356 4.696 4.340 -0.000 0.000 0.126 538 R C 0.301 176.620 176.300 0.032 0.000 2.041 538 R CA -0.463 55.668 56.100 0.052 0.000 1.762 538 R CB -0.127 30.143 30.300 -0.050 0.000 1.390 538 R HN 0.416 nan 8.270 nan 0.000 0.488 539 L N 2.369 123.615 121.223 0.038 0.000 3.001 539 L HA 0.206 4.546 4.340 -0.000 0.000 0.234 539 L C -0.713 176.152 176.870 -0.007 0.000 1.321 539 L CA -0.181 54.668 54.840 0.015 0.000 1.138 539 L CB -0.334 41.743 42.059 0.029 0.000 1.503 539 L HN 0.318 nan 8.230 nan 0.000 0.487 540 D N 0.277 120.648 120.400 -0.048 0.000 2.621 540 D HA 0.825 5.465 4.640 -0.000 0.000 0.255 540 D C -0.418 175.656 176.300 -0.377 0.000 1.122 540 D CA -0.526 53.402 54.000 -0.120 0.000 1.096 540 D CB 2.323 43.119 40.800 -0.007 0.000 1.282 540 D HN 0.069 nan 8.370 nan 0.000 0.619 541 A N 0.097 122.628 122.820 -0.481 0.000 2.594 541 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 541 A C -1.822 175.500 177.584 -0.436 0.000 1.061 541 A CA -0.598 51.009 52.037 -0.717 0.000 0.689 541 A CB 1.780 19.771 19.000 -1.682 0.000 1.280 541 A HN 0.420 nan 8.150 nan 0.000 0.406 542 I N 1.621 121.996 120.570 -0.325 0.000 2.534 542 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 542 I C -0.923 175.093 176.117 -0.168 0.000 1.077 542 I CA 0.073 61.281 61.300 -0.152 0.000 1.051 542 I CB 2.109 40.095 38.000 -0.024 0.000 1.234 542 I HN 0.666 nan 8.210 nan 0.000 0.425 543 T N 6.085 120.580 114.554 -0.098 0.000 2.779 543 T HA 0.773 5.123 4.350 -0.000 0.000 0.280 543 T C 0.071 174.778 174.700 0.011 0.000 0.987 543 T CA -0.473 61.606 62.100 -0.035 0.000 0.966 543 T CB 1.549 70.463 68.868 0.076 0.000 0.933 543 T HN 0.848 nan 8.240 nan 0.000 0.442 544 G N 3.468 112.261 108.800 -0.011 0.000 2.708 544 G HA2 0.740 4.700 3.960 -0.000 0.000 0.289 544 G HA3 0.740 4.700 3.960 -0.000 0.000 0.289 544 G C -3.217 171.679 174.900 -0.005 0.000 1.416 544 G CA -1.497 43.597 45.100 -0.008 0.000 0.829 544 G HN 0.394 nan 8.290 nan 0.000 0.480 545 P HA 0.198 nan 4.420 nan 0.000 0.271 545 P C -0.233 177.061 177.300 -0.010 0.000 1.218 545 P CA -0.100 63.000 63.100 0.000 0.000 0.780 545 P CB 0.988 32.687 31.700 -0.001 0.000 0.901 546 E N 1.072 121.276 120.200 0.007 0.000 2.360 546 E HA 0.127 4.477 4.350 -0.000 0.000 0.269 546 E C 0.062 176.656 176.600 -0.009 0.000 1.022 546 E CA -0.709 55.695 56.400 0.006 0.000 0.887 546 E CB 0.689 30.409 29.700 0.034 0.000 0.990 546 E HN 0.381 nan 8.360 nan 0.000 0.426 547 E N 2.073 122.258 120.200 -0.025 0.000 2.404 547 E HA -0.120 4.230 4.350 -0.000 0.000 0.261 547 E C -0.237 176.353 176.600 -0.016 0.000 1.074 547 E CA 0.348 56.732 56.400 -0.028 0.000 0.917 547 E CB 0.342 30.019 29.700 -0.039 0.000 0.965 547 E HN 0.823 nan 8.360 nan 0.000 0.433 548 E N 0.216 120.406 120.200 -0.015 0.000 3.799 548 E HA -0.316 4.034 4.350 -0.000 0.000 0.320 548 E C 0.596 177.191 176.600 -0.009 0.000 0.760 548 E CA 0.798 57.190 56.400 -0.013 0.000 1.153 548 E CB -1.148 28.542 29.700 -0.016 0.000 1.589 548 E HN 0.787 nan 8.360 nan 0.000 0.448 549 G N -1.885 106.913 108.800 -0.003 0.000 2.754 549 G HA2 0.425 4.385 3.960 -0.000 0.000 0.205 549 G HA3 0.425 4.385 3.960 -0.000 0.000 0.205 549 G C 1.011 175.913 174.900 0.004 0.000 1.213 549 G CA 0.610 45.711 45.100 0.002 0.000 0.616 549 G HN 0.787 nan 8.290 nan 0.000 0.900 550 G N -0.423 108.381 108.800 0.007 0.000 2.231 550 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 550 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 550 G C 0.441 175.351 174.900 0.017 0.000 0.996 550 G CA 0.098 45.203 45.100 0.008 0.000 0.645 550 G HN 0.573 nan 8.290 nan 0.000 0.498 551 R N -0.060 120.455 120.500 0.025 0.000 2.532 551 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 551 R C 0.298 176.623 176.300 0.041 0.000 1.032 551 R CA -0.581 55.541 56.100 0.037 0.000 1.089 551 R CB 0.750 31.078 30.300 0.047 0.000 1.098 551 R HN 0.203 nan 8.270 nan 0.000 0.526 552 L N 2.495 123.748 121.223 0.050 0.000 2.292 552 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 552 L C 0.253 177.158 176.870 0.057 0.000 1.065 552 L CA -0.202 54.669 54.840 0.052 0.000 0.806 552 L CB 0.915 43.014 42.059 0.067 0.000 1.175 552 L HN 0.647 nan 8.230 nan 0.000 0.431 553 E N 1.726 121.951 120.200 0.042 0.000 2.212 553 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 553 E C -1.234 175.355 176.600 -0.019 0.000 0.902 553 E CA -0.820 55.604 56.400 0.041 0.000 0.779 553 E CB 2.006 31.762 29.700 0.095 0.000 1.172 553 E HN 0.346 nan 8.360 nan 0.000 0.409 554 T N 3.214 117.727 114.554 -0.069 0.000 2.855 554 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 554 T C -0.172 174.314 174.700 -0.356 0.000 1.007 554 T CA -0.564 61.432 62.100 -0.173 0.000 1.009 554 T CB 0.590 69.389 68.868 -0.115 0.000 0.983 554 T HN 0.400 nan 8.240 nan 0.000 0.455 555 I N 3.493 123.789 120.570 -0.457 0.000 2.410 555 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 555 I C -0.432 175.395 176.117 -0.483 0.000 1.009 555 I CA -0.760 60.159 61.300 -0.635 0.000 1.111 555 I CB 1.365 38.942 38.000 -0.706 0.000 1.262 555 I HN 0.330 nan 8.210 nan 0.000 0.443 556 L N 5.057 126.017 121.223 -0.439 0.000 2.375 556 L HA 0.530 4.869 4.340 -0.000 0.000 0.271 556 L C 0.952 177.587 176.870 -0.392 0.000 1.107 556 L CA -0.581 54.025 54.840 -0.390 0.000 0.806 556 L CB 1.022 42.946 42.059 -0.226 0.000 1.146 556 L HN 0.629 nan 8.230 nan 0.000 0.447 557 G N 0.437 109.060 108.800 -0.295 0.000 2.432 557 G HA2 0.061 4.021 3.960 -0.000 0.000 0.257 557 G HA3 0.061 4.021 3.960 -0.000 0.000 0.257 557 G C 0.250 175.066 174.900 -0.139 0.000 1.238 557 G CA -0.328 44.649 45.100 -0.205 0.000 0.838 557 G HN 0.854 nan 8.290 nan 0.000 0.547 558 W N 1.728 123.015 121.300 -0.021 0.000 2.305 558 W HA -0.090 4.570 4.660 -0.000 0.000 0.308 558 W C -0.285 176.206 176.519 -0.046 0.000 1.226 558 W CA 1.285 58.612 57.345 -0.030 0.000 1.253 558 W CB -0.721 28.728 29.460 -0.018 0.000 1.146 558 W HN 0.502 nan 8.180 nan 0.000 0.507 559 P HA -0.216 nan 4.420 nan 0.000 0.215 559 P C 1.836 179.179 177.300 0.071 0.000 1.153 559 P CA 1.551 64.714 63.100 0.105 0.000 0.853 559 P CB -0.258 31.479 31.700 0.061 0.000 0.788 560 L N -1.210 120.035 121.223 0.037 0.000 2.044 560 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 560 L C 2.218 179.100 176.870 0.021 0.000 1.075 560 L CA 1.617 56.467 54.840 0.018 0.000 0.747 560 L CB -0.886 41.148 42.059 -0.043 0.000 0.903 560 L HN -0.062 nan 8.230 nan 0.000 0.435 561 A N 0.096 122.908 122.820 -0.014 0.000 1.873 561 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 561 A C 1.904 179.455 177.584 -0.055 0.000 1.193 561 A CA 2.011 54.000 52.037 -0.079 0.000 0.629 561 A CB -0.741 18.129 19.000 -0.217 0.000 0.826 561 A HN 0.588 nan 8.150 nan 0.000 0.447 562 E N -0.694 119.539 120.200 0.054 0.000 2.396 562 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 562 E C 1.209 177.822 176.600 0.022 0.000 1.023 562 E CA 0.782 57.200 56.400 0.029 0.000 0.857 562 E CB -0.147 29.586 29.700 0.056 0.000 0.775 562 E HN 0.515 nan 8.360 nan 0.000 0.525 563 R N 1.036 121.561 120.500 0.041 0.000 2.552 563 R HA 0.071 4.411 4.340 -0.000 0.000 0.314 563 R C 0.248 176.613 176.300 0.108 0.000 1.041 563 R CA -0.034 56.112 56.100 0.077 0.000 1.076 563 R CB 0.598 30.951 30.300 0.089 0.000 1.290 563 R HN 0.092 nan 8.270 nan 0.000 0.563 564 T N -2.964 111.619 114.554 0.049 0.000 2.862 564 T HA 0.487 4.837 4.350 -0.000 0.000 0.276 564 T C 0.184 174.843 174.700 -0.068 0.000 0.974 564 T CA -0.616 61.522 62.100 0.063 0.000 0.966 564 T CB 1.979 70.863 68.868 0.026 0.000 1.072 564 T HN -0.214 nan 8.240 nan 0.000 0.538 565 V N 1.333 121.153 119.914 -0.156 0.000 2.409 565 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 565 V C -0.622 175.360 176.094 -0.187 0.000 1.017 565 V CA -0.770 61.227 62.300 -0.504 0.000 0.841 565 V CB 1.561 32.739 31.823 -1.074 0.000 1.003 565 V HN 0.849 nan 8.190 nan 0.000 0.426 566 V N 6.907 126.726 119.914 -0.158 0.000 2.417 566 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 566 V C -0.029 176.034 176.094 -0.051 0.000 1.024 566 V CA -0.437 61.857 62.300 -0.009 0.000 0.861 566 V CB 1.611 33.417 31.823 -0.028 0.000 0.985 566 V HN 0.799 nan 8.190 nan 0.000 0.436 567 I N 2.818 123.416 120.570 0.046 0.000 3.108 567 I HA 0.775 4.945 4.170 -0.000 0.000 0.312 567 I C -2.881 173.190 176.117 -0.076 0.000 1.095 567 I CA -3.085 58.183 61.300 -0.053 0.000 1.000 567 I CB 2.543 40.576 38.000 0.056 0.000 1.229 567 I HN 0.323 nan 8.210 nan 0.000 0.454 568 P HA 0.106 nan 4.420 nan 0.000 0.271 568 P C -0.666 176.603 177.300 -0.051 0.000 1.218 568 P CA -0.009 62.858 63.100 -0.389 0.000 0.780 568 P CB 0.873 31.911 31.700 -1.103 0.000 0.901 569 S N 1.354 117.150 115.700 0.160 0.000 2.672 569 S HA 0.524 4.994 4.470 -0.000 0.000 0.276 569 S C 0.976 175.829 174.600 0.422 0.000 1.207 569 S CA -0.157 58.258 58.200 0.360 0.000 1.002 569 S CB 0.351 63.775 63.200 0.374 0.000 0.998 569 S HN 0.389 nan 8.310 nan 0.000 0.542 570 A N 3.143 126.226 122.820 0.438 0.000 2.308 570 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 570 A C 0.550 178.277 177.584 0.239 0.000 1.216 570 A CA -0.173 52.095 52.037 0.384 0.000 0.864 570 A CB -0.379 18.772 19.000 0.252 0.000 0.902 570 A HN 0.768 nan 8.150 nan 0.000 0.499 571 I N 3.087 123.782 120.570 0.208 0.000 2.379 571 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 571 I C -2.042 174.178 176.117 0.172 0.000 1.063 571 I CA -1.618 59.770 61.300 0.148 0.000 1.351 571 I CB 1.085 39.141 38.000 0.092 0.000 1.410 571 I HN 0.172 nan 8.210 nan 0.000 0.505 572 P HA 0.196 nan 4.420 nan 0.000 0.282 572 P C -0.554 176.874 177.300 0.214 0.000 1.249 572 P CA -0.336 62.862 63.100 0.165 0.000 0.806 572 P CB 1.235 33.017 31.700 0.136 0.000 0.984 573 T N -1.420 113.221 114.554 0.146 0.000 2.907 573 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 573 T C -0.197 174.577 174.700 0.123 0.000 1.004 573 T CA -0.684 61.472 62.100 0.094 0.000 1.063 573 T CB 0.815 69.552 68.868 -0.219 0.000 0.992 573 T HN 0.255 nan 8.240 nan 0.000 0.483 574 D N 2.625 123.131 120.400 0.177 0.000 2.274 574 D HA 0.294 4.933 4.640 -0.000 0.000 0.239 574 D C -1.231 175.112 176.300 0.073 0.000 1.104 574 D CA -2.503 51.571 54.000 0.122 0.000 0.840 574 D CB 1.802 42.684 40.800 0.137 0.000 1.100 574 D HN 0.289 nan 8.370 nan 0.000 0.477 575 P HA 0.004 nan 4.420 nan 0.000 0.227 575 P C 0.720 178.041 177.300 0.034 0.000 1.161 575 P CA 0.362 63.485 63.100 0.039 0.000 0.788 575 P CB 0.567 32.292 31.700 0.042 0.000 0.822 576 R N -0.200 120.323 120.500 0.039 0.000 2.334 576 R HA 0.175 4.515 4.340 -0.000 0.000 0.220 576 R C 1.034 177.353 176.300 0.032 0.000 0.917 576 R CA 0.076 56.195 56.100 0.032 0.000 1.073 576 R CB -0.261 30.058 30.300 0.031 0.000 1.056 576 R HN 0.175 nan 8.270 nan 0.000 0.506 577 N N 0.418 119.143 118.700 0.042 0.000 2.639 577 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 577 N C -1.242 174.300 175.510 0.052 0.000 1.689 577 N CA -0.081 52.996 53.050 0.046 0.000 0.813 577 N CB 1.046 39.567 38.487 0.057 0.000 1.353 577 N HN -0.165 nan 8.380 nan 0.000 0.510 578 V N 1.112 121.042 119.914 0.027 0.000 2.450 578 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 578 V C 1.538 177.636 176.094 0.007 0.000 1.019 578 V CA 1.377 63.682 62.300 0.008 0.000 1.062 578 V CB 0.583 32.403 31.823 -0.006 0.000 0.979 578 V HN 0.753 nan 8.190 nan 0.000 0.477 579 G N 3.777 112.582 108.800 0.009 0.000 2.218 579 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.216 579 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.216 579 G C 0.596 175.527 174.900 0.051 0.000 0.994 579 G CA -0.157 44.947 45.100 0.006 0.000 0.637 579 G HN 1.280 nan 8.290 nan 0.000 0.505 580 G N -0.110 108.748 108.800 0.097 0.000 2.699 580 G HA2 0.429 4.388 3.960 -0.000 0.000 0.246 580 G HA3 0.429 4.388 3.960 -0.000 0.000 0.246 580 G C -0.303 174.687 174.900 0.150 0.000 1.219 580 G CA 0.390 45.553 45.100 0.106 0.000 0.866 580 G HN 0.208 nan 8.290 nan 0.000 0.572 581 D N -1.035 119.380 120.400 0.024 0.000 2.312 581 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 581 D C 0.230 176.356 176.300 -0.289 0.000 1.086 581 D CA -0.425 53.531 54.000 -0.073 0.000 0.948 581 D CB 1.697 42.453 40.800 -0.073 0.000 1.162 581 D HN 0.173 nan 8.370 nan 0.000 0.446 582 L N 2.054 122.960 121.223 -0.528 0.000 2.369 582 L HA 0.147 4.487 4.340 -0.000 0.000 0.279 582 L C -0.225 176.427 176.870 -0.363 0.000 1.108 582 L CA -0.387 53.989 54.840 -0.773 0.000 0.852 582 L CB 0.168 41.735 42.059 -0.821 0.000 1.169 582 L HN 0.162 nan 8.230 nan 0.000 0.452 583 D N 7.078 127.312 120.400 -0.277 0.000 2.382 583 D HA 0.127 4.766 4.640 -0.000 0.000 0.259 583 D C -1.851 174.365 176.300 -0.139 0.000 1.224 583 D CA -1.822 52.089 54.000 -0.148 0.000 0.894 583 D CB 1.483 42.228 40.800 -0.092 0.000 1.127 583 D HN 0.411 nan 8.370 nan 0.000 0.487 584 P HA -0.103 nan 4.420 nan 0.000 0.216 584 P C 1.123 178.388 177.300 -0.057 0.000 1.150 584 P CA 0.886 63.935 63.100 -0.084 0.000 0.837 584 P CB 0.207 31.869 31.700 -0.062 0.000 0.786 585 S N -0.318 115.355 115.700 -0.046 0.000 2.465 585 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 585 S C 1.797 176.384 174.600 -0.023 0.000 1.000 585 S CA 1.464 59.647 58.200 -0.029 0.000 0.964 585 S CB -1.114 62.072 63.200 -0.023 0.000 0.763 585 S HN 0.319 nan 8.310 nan 0.000 0.512 586 S N 0.752 116.432 115.700 -0.033 0.000 2.650 586 S HA 0.219 4.689 4.470 -0.000 0.000 0.219 586 S C 0.316 174.917 174.600 0.002 0.000 0.960 586 S CA -0.345 57.848 58.200 -0.012 0.000 0.925 586 S CB -0.667 62.527 63.200 -0.010 0.000 0.775 586 S HN 0.409 nan 8.310 nan 0.000 0.525 587 I N 2.475 123.039 120.570 -0.010 0.000 2.331 587 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 587 I C -2.565 173.561 176.117 0.014 0.000 0.998 587 I CA -2.740 58.563 61.300 0.005 0.000 1.267 587 I CB 1.169 39.162 38.000 -0.011 0.000 1.386 587 I HN -0.058 nan 8.210 nan 0.000 0.476 588 P HA 0.061 nan 4.420 nan 0.000 0.271 588 P C 0.066 177.369 177.300 0.005 0.000 1.226 588 P CA -0.089 63.022 63.100 0.017 0.000 0.765 588 P CB 0.590 32.304 31.700 0.024 0.000 0.835 589 D N 2.644 123.042 120.400 -0.003 0.000 2.172 589 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 589 D C 1.352 177.641 176.300 -0.019 0.000 0.999 589 D CA 1.583 55.578 54.000 -0.009 0.000 0.856 589 D CB 0.024 40.818 40.800 -0.010 0.000 0.934 589 D HN 0.461 nan 8.370 nan 0.000 0.453 590 K N 0.156 120.542 120.400 -0.024 0.000 2.283 590 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 590 K C 1.994 178.558 176.600 -0.059 0.000 1.048 590 K CA 0.654 56.916 56.287 -0.042 0.000 0.948 590 K CB 0.103 32.577 32.500 -0.043 0.000 0.742 590 K HN 0.205 nan 8.250 nan 0.000 0.458 591 E N 0.618 120.798 120.200 -0.033 0.000 2.102 591 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 591 E C 2.080 178.655 176.600 -0.041 0.000 0.971 591 E CA 0.499 56.878 56.400 -0.036 0.000 0.821 591 E CB 0.210 29.935 29.700 0.042 0.000 0.777 591 E HN 0.060 nan 8.360 nan 0.000 0.460 592 Q N 1.023 120.818 119.800 -0.008 0.000 2.096 592 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 592 Q C 1.853 177.838 176.000 -0.025 0.000 0.982 592 Q CA 2.230 58.036 55.803 0.005 0.000 0.850 592 Q CB -0.628 28.115 28.738 0.007 0.000 0.901 592 Q HN 0.316 nan 8.270 nan 0.000 0.422 593 A N -0.488 122.307 122.820 -0.043 0.000 2.024 593 A HA -0.109 4.210 4.320 -0.000 0.000 0.220 593 A C 1.754 179.288 177.584 -0.084 0.000 1.164 593 A CA 1.450 53.456 52.037 -0.051 0.000 0.643 593 A CB -0.348 18.623 19.000 -0.049 0.000 0.806 593 A HN 0.445 nan 8.150 nan 0.000 0.451 594 I N -0.980 119.495 120.570 -0.159 0.000 3.941 594 I HA 0.186 4.356 4.170 -0.000 0.000 0.335 594 I C 0.585 176.527 176.117 -0.292 0.000 1.402 594 I CA 0.307 61.442 61.300 -0.275 0.000 1.112 594 I CB 0.292 37.979 38.000 -0.521 0.000 1.043 594 I HN 0.039 nan 8.210 nan 0.000 0.395 595 S N 0.852 116.446 115.700 -0.177 0.000 2.588 595 S HA 0.517 4.987 4.470 -0.000 0.000 0.245 595 S C 0.793 175.468 174.600 0.126 0.000 1.021 595 S CA -0.214 57.905 58.200 -0.134 0.000 1.006 595 S CB 0.022 63.160 63.200 -0.103 0.000 0.830 595 S HN 0.354 nan 8.310 nan 0.000 0.468 596 A N 1.287 124.156 122.820 0.083 0.000 2.406 596 A HA 0.600 4.920 4.320 -0.000 0.000 0.243 596 A C -0.239 177.412 177.584 0.111 0.000 1.082 596 A CA 0.035 52.118 52.037 0.077 0.000 0.786 596 A CB 0.128 19.147 19.000 0.033 0.000 1.029 596 A HN 0.332 nan 8.150 nan 0.000 0.495 597 L N 0.762 121.995 121.223 0.016 0.000 2.313 597 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 597 L C -1.929 174.820 176.870 -0.202 0.000 1.010 597 L CA -1.454 53.336 54.840 -0.082 0.000 0.814 597 L CB 0.725 42.698 42.059 -0.144 0.000 1.304 597 L HN 0.502 nan 8.230 nan 0.000 0.441 598 P HA 0.237 nan 4.420 nan 0.000 0.276 598 P C -1.352 175.578 177.300 -0.617 0.000 1.252 598 P CA -0.513 62.377 63.100 -0.350 0.000 0.802 598 P CB 0.459 31.997 31.700 -0.270 0.000 1.035 599 D N 0.626 120.794 120.400 -0.387 0.000 2.316 599 D HA 0.140 4.780 4.640 -0.000 0.000 0.245 599 D C -0.718 175.441 176.300 -0.235 0.000 1.171 599 D CA -0.045 53.758 54.000 -0.329 0.000 0.856 599 D CB -0.003 40.705 40.800 -0.154 0.000 1.090 599 D HN 0.096 nan 8.370 nan 0.000 0.476 600 Y N 0.975 121.248 120.300 -0.045 0.000 2.307 600 Y HA 0.481 5.031 4.550 -0.000 0.000 0.324 600 Y C 0.875 176.757 175.900 -0.030 0.000 1.238 600 Y CA -1.624 56.456 58.100 -0.034 0.000 1.280 600 Y CB 0.635 39.116 38.460 0.035 0.000 1.248 600 Y HN 0.325 nan 8.280 nan 0.000 0.508 601 A N 0.811 123.690 122.820 0.098 0.000 2.363 601 A HA 0.426 4.746 4.320 -0.000 0.000 0.270 601 A C 0.792 178.506 177.584 0.217 0.000 1.121 601 A CA 0.127 52.220 52.037 0.094 0.000 0.800 601 A CB 0.049 19.062 19.000 0.021 0.000 1.052 601 A HN 0.850 nan 8.150 nan 0.000 0.493 602 S N 0.789 116.594 115.700 0.175 0.000 2.523 602 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 602 S C 0.366 175.052 174.600 0.144 0.000 0.996 602 S CA 0.091 58.388 58.200 0.162 0.000 0.921 602 S CB -0.165 63.096 63.200 0.102 0.000 0.829 602 S HN 0.812 nan 8.310 nan 0.000 0.495 603 Q N 1.118 121.013 119.800 0.159 0.000 2.301 603 Q HA 0.752 5.092 4.340 -0.000 0.000 0.267 603 Q C -3.115 172.986 176.000 0.168 0.000 1.035 603 Q CA -2.630 53.242 55.803 0.115 0.000 0.856 603 Q CB -0.100 28.687 28.738 0.082 0.000 1.337 603 Q HN -0.008 nan 8.270 nan 0.000 0.450 604 P HA 0.079 nan 4.420 nan 0.000 0.270 604 P C -0.075 177.321 177.300 0.160 0.000 1.227 604 P CA -0.027 63.091 63.100 0.030 0.000 0.788 604 P CB 0.227 31.907 31.700 -0.032 0.000 0.926 605 G N 1.027 109.932 108.800 0.176 0.000 2.354 605 G HA2 0.249 4.209 3.960 -0.000 0.000 0.266 605 G HA3 0.249 4.209 3.960 -0.000 0.000 0.266 605 G C -0.150 174.814 174.900 0.107 0.000 1.242 605 G CA -0.377 44.853 45.100 0.216 0.000 0.923 605 G HN 0.533 nan 8.290 nan 0.000 0.476 606 K N 4.095 124.551 120.400 0.093 0.000 2.156 606 K HA 0.411 4.731 4.320 -0.000 0.000 0.271 606 K C -2.072 174.561 176.600 0.055 0.000 0.995 606 K CA -1.552 54.770 56.287 0.059 0.000 0.890 606 K CB 1.512 34.042 32.500 0.050 0.000 1.073 606 K HN 0.300 nan 8.250 nan 0.000 0.454 607 P HA 0.106 nan 4.420 nan 0.000 0.267 607 P C -2.119 175.200 177.300 0.031 0.000 1.205 607 P CA -0.763 62.359 63.100 0.038 0.000 0.765 607 P CB -0.113 31.605 31.700 0.030 0.000 0.828 608 P HA 0.082 nan 4.420 nan 0.000 0.271 608 P C -0.505 176.806 177.300 0.017 0.000 1.233 608 P CA -0.141 62.973 63.100 0.023 0.000 0.795 608 P CB 1.035 32.749 31.700 0.022 0.000 0.936 609 R N 0.000 120.508 120.500 0.013 0.000 2.786 609 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 609 R CA 0.000 56.106 56.100 0.011 0.000 0.921 609 R CB 0.000 30.305 30.300 0.009 0.000 0.687 609 R HN 0.000 nan 8.270 nan 0.000 0.535