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 3pj3_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT XXXGVVKYGK WRGQYDVAIK MIXXXXXXXD DATA SEQUENCE EFIEEAKVMM NLSHEKLVQL YGVCTKQRPI FIITEYMANG CLLNYLREMR DATA SEQUENCE HRFQTQQLLE MCKDVCEAME YLESKQFLHR DLAARNCLVN DQGVVKVSDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXFP VRWSPPEVLM YSKFSSKSDI WAFGVLMWEI DATA SEQUENCE YSLGKMPYER FTNSETAEHI AQGLRLYRPH LASEKVYTIM YSCWHEKADE DATA SEQUENCE RPTFKILLSN ILDVMDEES 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 391 G HA2 0.000 nan 3.960 nan 0.000 0.244 391 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 391 G C 0.000 174.768 174.900 -0.220 0.000 0.946 391 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 392 Y N 1.682 122.048 120.300 0.110 0.000 2.583 392 Y HA 0.385 4.928 4.550 -0.012 0.000 0.294 392 Y C 1.932 177.967 175.900 0.225 0.000 1.170 392 Y CA 0.710 58.911 58.100 0.169 0.000 1.265 392 Y CB 0.521 39.087 38.460 0.176 0.000 1.119 392 Y HN 1.313 nan 8.280 nan 0.000 0.522 393 G N 0.933 109.864 108.800 0.218 0.000 2.583 393 G HA2 -0.439 3.515 3.960 -0.010 0.000 0.292 393 G HA3 -0.439 3.515 3.960 -0.010 0.000 0.292 393 G C 1.357 176.319 174.900 0.104 0.000 1.203 393 G CA 0.672 45.854 45.100 0.136 0.000 0.987 393 G HN 0.573 nan 8.290 nan 0.000 0.554 394 S N -0.508 115.176 115.700 -0.026 0.000 2.547 394 S HA -0.006 4.457 4.470 -0.010 0.000 0.235 394 S C 1.674 176.179 174.600 -0.159 0.000 0.980 394 S CA 1.651 59.768 58.200 -0.139 0.000 0.941 394 S CB -0.378 62.657 63.200 -0.276 0.000 0.763 394 S HN 0.633 nan 8.310 nan 0.000 0.532 395 W N 1.529 122.889 121.300 0.100 0.000 2.770 395 W HA 0.323 4.977 4.660 -0.009 0.000 0.256 395 W C 0.905 177.469 176.519 0.076 0.000 1.291 395 W CA -0.552 56.838 57.345 0.074 0.000 1.396 395 W CB 0.076 29.567 29.460 0.051 0.000 1.114 395 W HN 0.143 nan 8.180 nan 0.000 0.637 396 E N 1.444 121.828 120.200 0.306 0.000 2.351 396 E HA 0.088 4.431 4.350 -0.010 0.000 0.266 396 E C -0.261 176.460 176.600 0.202 0.000 1.031 396 E CA 0.372 56.917 56.400 0.241 0.000 0.911 396 E CB 0.459 30.290 29.700 0.219 0.000 0.986 396 E HN 0.127 nan 8.360 nan 0.000 0.446 397 I N 2.590 123.264 120.570 0.175 0.000 2.392 397 I HA 0.056 4.220 4.170 -0.010 0.000 0.295 397 I C 0.562 176.797 176.117 0.196 0.000 0.985 397 I CA -0.766 60.644 61.300 0.182 0.000 1.221 397 I CB 1.323 39.322 38.000 -0.002 0.000 1.366 397 I HN 0.233 nan 8.210 nan 0.000 0.467 398 D N 8.886 129.426 120.400 0.234 0.000 2.358 398 D HA 0.095 4.729 4.640 -0.010 0.000 0.258 398 D C -1.458 174.969 176.300 0.211 0.000 1.223 398 D CA -1.962 52.159 54.000 0.201 0.000 0.886 398 D CB 1.465 42.372 40.800 0.179 0.000 1.120 398 D HN 0.244 nan 8.370 nan 0.000 0.482 399 P HA -0.156 nan 4.420 nan 0.000 0.219 399 P C 0.833 178.248 177.300 0.191 0.000 1.146 399 P CA 0.971 64.219 63.100 0.246 0.000 0.808 399 P CB 0.365 32.268 31.700 0.338 0.000 0.779 400 K N -0.256 120.243 120.400 0.165 0.000 2.209 400 K HA -0.109 4.205 4.320 -0.010 0.000 0.204 400 K C 1.355 178.024 176.600 0.115 0.000 1.048 400 K CA 1.038 57.402 56.287 0.129 0.000 0.940 400 K CB -0.368 32.195 32.500 0.105 0.000 0.729 400 K HN 0.143 nan 8.250 nan 0.000 0.451 401 D N 0.626 121.121 120.400 0.159 0.000 2.363 401 D HA 0.026 4.660 4.640 -0.010 0.000 0.226 401 D C 0.218 176.637 176.300 0.198 0.000 1.020 401 D CA 0.582 54.696 54.000 0.190 0.000 0.892 401 D CB 0.153 41.140 40.800 0.311 0.000 0.900 401 D HN 0.129 nan 8.370 nan 0.000 0.531 402 L N 0.239 121.505 121.223 0.070 0.000 2.322 402 L HA 0.330 4.664 4.340 -0.010 0.000 0.279 402 L C 0.099 176.837 176.870 -0.220 0.000 1.036 402 L CA -0.244 54.503 54.840 -0.154 0.000 0.807 402 L CB 1.884 43.679 42.059 -0.440 0.000 1.226 402 L HN -0.323 nan 8.230 nan 0.000 0.433 403 T N 2.244 116.614 114.554 -0.306 0.000 2.892 403 T HA 0.462 4.806 4.350 -0.010 0.000 0.311 403 T C -0.396 174.100 174.700 -0.339 0.000 1.033 403 T CA -0.419 61.554 62.100 -0.211 0.000 0.991 403 T CB 0.264 69.058 68.868 -0.123 0.000 0.981 403 T HN 0.070 nan 8.240 nan 0.000 0.457 404 F N 2.537 122.401 119.950 -0.144 0.000 2.443 404 F HA 0.378 4.900 4.527 -0.007 0.000 0.353 404 F C 1.189 176.906 175.800 -0.137 0.000 1.101 404 F CA -0.516 57.386 58.000 -0.164 0.000 1.226 404 F CB 0.656 39.580 39.000 -0.126 0.000 1.140 404 F HN 0.441 nan 8.300 nan 0.000 0.557 405 L N 0.941 122.165 121.223 0.001 0.000 2.691 405 L HA 0.320 4.653 4.340 -0.010 0.000 0.185 405 L C -0.109 176.825 176.870 0.107 0.000 1.081 405 L CA 0.041 54.889 54.840 0.014 0.000 0.865 405 L CB 0.287 42.294 42.059 -0.086 0.000 1.370 405 L HN 0.394 nan 8.230 nan 0.000 0.488 406 K N 0.388 120.886 120.400 0.163 0.000 2.508 406 K HA 0.327 4.640 4.320 -0.010 0.000 0.260 406 K C -1.176 175.523 176.600 0.165 0.000 0.949 406 K CA -0.601 55.788 56.287 0.172 0.000 0.834 406 K CB 2.990 35.610 32.500 0.201 0.000 1.365 406 K HN -0.116 nan 8.250 nan 0.000 0.437 407 E N 2.204 122.478 120.200 0.123 0.000 2.283 407 E HA 0.147 4.490 4.350 -0.010 0.000 0.278 407 E C -0.122 176.549 176.600 0.118 0.000 1.027 407 E CA -0.070 56.398 56.400 0.113 0.000 0.843 407 E CB 0.652 30.399 29.700 0.079 0.000 1.062 407 E HN 0.483 nan 8.360 nan 0.000 0.401 408 L N 2.760 124.059 121.223 0.127 0.000 2.577 408 L HA 0.444 4.777 4.340 -0.010 0.000 0.225 408 L C 0.817 177.743 176.870 0.093 0.000 1.053 408 L CA 0.272 55.187 54.840 0.125 0.000 0.866 408 L CB 0.832 42.992 42.059 0.168 0.000 1.132 408 L HN 0.643 nan 8.230 nan 0.000 0.486 409 G N -1.017 107.835 108.800 0.086 0.000 2.596 409 G HA2 0.399 4.353 3.960 -0.010 0.000 0.296 409 G HA3 0.399 4.353 3.960 -0.010 0.000 0.296 409 G C -1.612 173.328 174.900 0.067 0.000 1.513 409 G CA -0.191 44.950 45.100 0.069 0.000 0.851 409 G HN -0.256 nan 8.290 nan 0.000 0.548 415 V N 0.483 120.451 119.914 0.089 0.000 2.487 415 V HA 0.616 4.730 4.120 -0.010 0.000 0.298 415 V C -0.205 175.967 176.094 0.130 0.000 1.028 415 V CA -0.660 61.696 62.300 0.093 0.000 0.860 415 V CB 1.367 33.231 31.823 0.069 0.000 0.991 415 V HN 0.640 nan 8.190 nan 0.000 0.427 416 V N 5.236 125.222 119.914 0.119 0.000 2.398 416 V HA 0.542 4.656 4.120 -0.010 0.000 0.286 416 V C 0.008 176.184 176.094 0.137 0.000 1.026 416 V CA -0.744 61.633 62.300 0.129 0.000 0.868 416 V CB 1.482 33.371 31.823 0.110 0.000 0.982 416 V HN 0.826 nan 8.190 nan 0.000 0.443 417 K N 2.906 123.397 120.400 0.150 0.000 2.385 417 K HA 0.506 4.819 4.320 -0.010 0.000 0.248 417 K C -1.446 175.244 176.600 0.150 0.000 0.955 417 K CA -0.918 55.469 56.287 0.168 0.000 0.816 417 K CB 2.816 35.450 32.500 0.223 0.000 1.250 417 K HN 0.643 nan 8.250 nan 0.000 0.434 418 Y N 0.375 120.678 120.300 0.006 0.000 2.310 418 Y HA 0.537 5.081 4.550 -0.011 0.000 0.326 418 Y C 0.005 175.811 175.900 -0.156 0.000 1.151 418 Y CA 0.238 58.253 58.100 -0.141 0.000 1.195 418 Y CB 1.223 39.529 38.460 -0.257 0.000 1.210 418 Y HN 0.723 nan 8.280 nan 0.000 0.483 419 G N 4.503 112.703 108.800 -1.000 0.000 2.634 419 G HA2 0.439 4.392 3.960 -0.010 0.000 0.309 419 G HA3 0.439 4.392 3.960 -0.010 0.000 0.309 419 G C -1.903 172.539 174.900 -0.764 0.000 1.299 419 G CA -1.206 43.349 45.100 -0.908 0.000 0.798 419 G HN 0.505 nan 8.290 nan 0.000 0.490 420 K N -0.651 119.485 120.400 -0.440 0.000 2.316 420 K HA 0.380 4.694 4.320 -0.010 0.000 0.251 420 K C -1.843 174.755 176.600 -0.002 0.000 0.934 420 K CA -0.690 55.489 56.287 -0.179 0.000 0.802 420 K CB 2.980 35.385 32.500 -0.157 0.000 1.171 420 K HN 0.426 nan 8.250 nan 0.000 0.426 421 W N 4.970 126.237 121.300 -0.055 0.000 2.376 421 W HA 0.187 4.842 4.660 -0.008 0.000 0.312 421 W C 0.147 176.694 176.519 0.047 0.000 1.060 421 W CA -1.090 56.273 57.345 0.029 0.000 1.221 421 W CB 0.531 30.091 29.460 0.168 0.000 1.281 421 W HN 0.643 nan 8.180 nan 0.000 0.456 422 R N 3.906 124.400 120.500 -0.011 0.000 3.387 422 R HA -0.238 4.096 4.340 -0.010 0.000 0.254 422 R C 0.778 176.958 176.300 -0.199 0.000 1.006 422 R CA 1.370 57.374 56.100 -0.160 0.000 0.677 422 R CB -2.623 27.505 30.300 -0.286 0.000 1.063 422 R HN 1.612 nan 8.270 nan 0.000 0.453 423 G N -0.466 108.253 108.800 -0.134 0.000 2.200 423 G HA2 -0.428 3.525 3.960 -0.010 0.000 0.267 423 G HA3 -0.428 3.525 3.960 -0.010 0.000 0.267 423 G C 0.591 175.360 174.900 -0.217 0.000 0.993 423 G CA 1.237 46.249 45.100 -0.147 0.000 0.701 423 G HN 0.654 nan 8.290 nan 0.000 0.524 424 Q N -1.900 117.683 119.800 -0.362 0.000 2.586 424 Q HA 0.317 4.650 4.340 -0.010 0.000 0.243 424 Q C -0.113 175.598 176.000 -0.482 0.000 0.846 424 Q CA -0.054 55.395 55.803 -0.590 0.000 0.959 424 Q CB 0.730 28.783 28.738 -1.143 0.000 1.227 424 Q HN 0.519 nan 8.270 nan 0.000 0.611 425 Y N 1.831 122.153 120.300 0.037 0.000 2.331 425 Y HA 0.332 4.876 4.550 -0.011 0.000 0.338 425 Y C -0.613 175.402 175.900 0.192 0.000 0.992 425 Y CA -1.506 56.682 58.100 0.147 0.000 1.121 425 Y CB 0.926 39.518 38.460 0.220 0.000 1.184 425 Y HN -0.047 nan 8.280 nan 0.000 0.469 426 D N 3.332 123.936 120.400 0.341 0.000 2.425 426 D HA 0.320 4.954 4.640 -0.010 0.000 0.247 426 D C -0.145 176.353 176.300 0.329 0.000 1.147 426 D CA 0.356 54.526 54.000 0.283 0.000 0.879 426 D CB 1.452 42.478 40.800 0.378 0.000 1.179 426 D HN 0.442 nan 8.370 nan 0.000 0.456 427 V N -1.617 118.391 119.914 0.156 0.000 3.130 427 V HA 0.882 4.995 4.120 -0.010 0.000 0.310 427 V C -0.798 175.345 176.094 0.081 0.000 1.158 427 V CA -1.187 61.175 62.300 0.103 0.000 1.029 427 V CB 1.780 33.625 31.823 0.036 0.000 1.057 427 V HN 0.549 nan 8.190 nan 0.000 0.436 428 A N 2.602 125.465 122.820 0.073 0.000 2.324 428 A HA 0.940 5.254 4.320 -0.010 0.000 0.330 428 A C -0.693 176.875 177.584 -0.028 0.000 1.165 428 A CA -0.717 51.375 52.037 0.093 0.000 0.813 428 A CB 0.827 19.923 19.000 0.159 0.000 1.197 428 A HN 0.950 nan 8.150 nan 0.000 0.484 429 I N 1.641 122.203 120.570 -0.013 0.000 2.418 429 I HA 0.345 4.508 4.170 -0.010 0.000 0.287 429 I C -0.015 176.166 176.117 0.107 0.000 1.008 429 I CA -0.328 60.958 61.300 -0.024 0.000 1.104 429 I CB 1.976 39.874 38.000 -0.171 0.000 1.264 429 I HN 0.636 nan 8.210 nan 0.000 0.438 430 K N 7.679 128.177 120.400 0.164 0.000 2.263 430 K HA 0.597 4.911 4.320 -0.010 0.000 0.272 430 K C -0.804 176.053 176.600 0.428 0.000 1.033 430 K CA -0.491 55.946 56.287 0.250 0.000 0.884 430 K CB 0.882 33.496 32.500 0.190 0.000 1.107 430 K HN 0.577 nan 8.250 nan 0.000 0.460 431 M N 4.513 124.329 119.600 0.359 0.000 2.342 431 M HA 0.322 4.796 4.480 -0.010 0.000 0.332 431 M C 0.479 176.777 176.300 -0.002 0.000 1.166 431 M CA -0.697 54.770 55.300 0.278 0.000 1.086 431 M CB 1.293 34.037 32.600 0.240 0.000 1.541 431 M HN 0.588 nan 8.290 nan 0.000 0.462 441 E N 0.764 121.012 120.200 0.080 0.000 2.216 441 E HA -0.058 4.286 4.350 -0.010 0.000 0.192 441 E C 1.875 178.524 176.600 0.082 0.000 0.988 441 E CA 0.468 56.905 56.400 0.062 0.000 0.834 441 E CB -0.296 29.436 29.700 0.053 0.000 0.772 441 E HN 0.217 nan 8.360 nan 0.000 0.479 442 F N 1.456 121.392 119.950 -0.023 0.000 2.163 442 F HA 0.000 4.527 4.527 -0.000 0.000 0.297 442 F C 1.987 177.758 175.800 -0.049 0.000 1.094 442 F CA 0.735 58.715 58.000 -0.032 0.000 1.290 442 F CB 0.055 39.038 39.000 -0.028 0.000 1.017 442 F HN -0.018 nan 8.300 nan 0.000 0.483 443 I N 0.398 120.988 120.570 0.033 0.000 2.928 443 I HA -0.119 4.045 4.170 -0.010 0.000 0.266 443 I C 2.148 178.183 176.117 -0.137 0.000 1.234 443 I CA 0.892 62.140 61.300 -0.087 0.000 1.483 443 I CB -0.629 37.404 38.000 0.055 0.000 1.097 443 I HN 0.106 nan 8.210 nan 0.000 0.455 444 E N 0.363 120.511 120.200 -0.086 0.000 2.118 444 E HA -0.296 4.047 4.350 -0.010 0.000 0.195 444 E C 1.962 178.481 176.600 -0.135 0.000 0.992 444 E CA 1.216 57.569 56.400 -0.078 0.000 0.804 444 E CB -0.021 29.655 29.700 -0.040 0.000 0.741 444 E HN 0.626 nan 8.360 nan 0.000 0.458 445 E N 0.203 120.279 120.200 -0.207 0.000 2.051 445 E HA -0.189 4.154 4.350 -0.010 0.000 0.192 445 E C 1.994 178.424 176.600 -0.282 0.000 0.991 445 E CA 1.062 57.319 56.400 -0.239 0.000 0.799 445 E CB -0.034 29.479 29.700 -0.312 0.000 0.748 445 E HN 0.183 nan 8.360 nan 0.000 0.449 446 A N 1.334 123.941 122.820 -0.355 0.000 1.908 446 A HA -0.235 4.079 4.320 -0.010 0.000 0.218 446 A C 2.024 179.367 177.584 -0.402 0.000 1.181 446 A CA 1.883 53.670 52.037 -0.416 0.000 0.627 446 A CB -0.409 18.300 19.000 -0.485 0.000 0.818 446 A HN 0.180 nan 8.150 nan 0.000 0.445 447 K N -0.491 119.736 120.400 -0.287 0.000 2.057 447 K HA -0.080 4.234 4.320 -0.010 0.000 0.207 447 K C 1.846 178.344 176.600 -0.170 0.000 1.049 447 K CA 1.419 57.594 56.287 -0.186 0.000 0.931 447 K CB -0.441 32.021 32.500 -0.064 0.000 0.714 447 K HN 0.292 nan 8.250 nan 0.000 0.440 448 V N 1.636 121.457 119.914 -0.155 0.000 2.287 448 V HA -0.268 3.845 4.120 -0.010 0.000 0.248 448 V C 2.232 178.178 176.094 -0.247 0.000 1.053 448 V CA 1.801 64.010 62.300 -0.150 0.000 1.027 448 V CB -0.375 31.396 31.823 -0.085 0.000 0.646 448 V HN 0.360 nan 8.190 nan 0.000 0.447 449 M N -1.441 117.985 119.600 -0.291 0.000 2.319 449 M HA -0.121 4.353 4.480 -0.010 0.000 0.265 449 M C 2.141 178.208 176.300 -0.389 0.000 1.068 449 M CA 1.639 56.746 55.300 -0.321 0.000 1.118 449 M CB -0.335 32.066 32.600 -0.332 0.000 1.395 449 M HN 0.279 nan 8.290 nan 0.000 0.435 450 M N -0.173 119.124 119.600 -0.506 0.000 2.460 450 M HA -0.135 4.339 4.480 -0.010 0.000 0.263 450 M C 0.943 177.162 176.300 -0.135 0.000 1.071 450 M CA 1.001 55.938 55.300 -0.606 0.000 1.096 450 M CB -0.236 31.955 32.600 -0.680 0.000 1.408 450 M HN 0.242 nan 8.290 nan 0.000 0.463 451 N N -0.158 118.476 118.700 -0.110 0.000 2.205 451 N HA 0.267 5.001 4.740 -0.010 0.000 0.201 451 N C -0.391 175.122 175.510 0.004 0.000 1.128 451 N CA 0.328 53.370 53.050 -0.014 0.000 0.867 451 N CB 1.011 39.484 38.487 -0.024 0.000 0.996 451 N HN 0.278 nan 8.380 nan 0.000 0.503 452 L N 0.183 121.389 121.223 -0.029 0.000 2.356 452 L HA 0.444 4.778 4.340 -0.010 0.000 0.277 452 L C -0.350 176.571 176.870 0.086 0.000 0.996 452 L CA -0.439 54.443 54.840 0.071 0.000 0.822 452 L CB 2.256 44.265 42.059 -0.084 0.000 1.256 452 L HN -0.235 nan 8.230 nan 0.000 0.413 453 S N 2.371 118.147 115.700 0.127 0.000 2.689 453 S HA 0.509 4.973 4.470 -0.010 0.000 0.274 453 S C -1.585 172.837 174.600 -0.297 0.000 1.176 453 S CA -0.465 57.718 58.200 -0.028 0.000 1.014 453 S CB 0.730 63.965 63.200 0.059 0.000 1.071 453 S HN 0.716 nan 8.310 nan 0.000 0.478 454 H N 2.670 121.488 119.070 -0.420 0.000 3.046 454 H HA 0.276 4.826 4.556 -0.011 0.000 0.361 454 H C 0.116 175.292 175.328 -0.253 0.000 1.235 454 H CA -0.397 55.335 56.048 -0.527 0.000 1.146 454 H CB 1.783 31.013 29.762 -0.887 0.000 1.859 454 H HN 0.597 nan 8.280 nan 0.000 0.548 455 E N 1.534 121.382 120.200 -0.586 0.000 2.209 455 E HA -0.111 4.232 4.350 -0.010 0.000 0.196 455 E C 0.575 177.136 176.600 -0.065 0.000 0.993 455 E CA 1.080 57.309 56.400 -0.284 0.000 0.819 455 E CB 0.269 29.769 29.700 -0.334 0.000 0.745 455 E HN 0.294 nan 8.360 nan 0.000 0.477 456 K N 0.009 120.506 120.400 0.161 0.000 2.514 456 K HA 0.228 4.542 4.320 -0.010 0.000 0.207 456 K C -0.525 176.115 176.600 0.067 0.000 1.035 456 K CA -0.295 56.067 56.287 0.124 0.000 1.113 456 K CB 0.665 33.257 32.500 0.153 0.000 0.846 456 K HN 0.035 nan 8.250 nan 0.000 0.491 457 L N 0.936 122.188 121.223 0.048 0.000 2.362 457 L HA 0.302 4.635 4.340 -0.010 0.000 0.275 457 L C -0.380 176.474 176.870 -0.025 0.000 0.998 457 L CA -0.980 53.860 54.840 0.000 0.000 0.820 457 L CB 1.979 44.032 42.059 -0.009 0.000 1.270 457 L HN -0.201 nan 8.230 nan 0.000 0.415 458 V N 3.850 123.739 119.914 -0.042 0.000 2.509 458 V HA -0.003 4.111 4.120 -0.010 0.000 0.297 458 V C 0.372 176.420 176.094 -0.077 0.000 1.014 458 V CA -0.038 62.220 62.300 -0.070 0.000 1.127 458 V CB 0.477 32.250 31.823 -0.083 0.000 0.925 458 V HN 0.795 nan 8.190 nan 0.000 0.480 459 Q N 4.433 124.192 119.800 -0.068 0.000 2.279 459 Q HA 0.398 4.732 4.340 -0.010 0.000 0.256 459 Q C -0.727 175.242 176.000 -0.051 0.000 0.937 459 Q CA -0.395 55.405 55.803 -0.005 0.000 0.933 459 Q CB 1.369 30.184 28.738 0.128 0.000 1.189 459 Q HN 0.673 nan 8.270 nan 0.000 0.417 460 L N 4.918 126.128 121.223 -0.020 0.000 2.455 460 L HA 0.067 4.401 4.340 -0.010 0.000 0.272 460 L C -0.432 176.645 176.870 0.345 0.000 1.174 460 L CA 0.959 55.780 54.840 -0.030 0.000 0.869 460 L CB 0.263 42.162 42.059 -0.268 0.000 1.130 460 L HN 0.908 nan 8.230 nan 0.000 0.474 461 Y N 3.623 123.947 120.300 0.039 0.000 2.522 461 Y HA 0.390 4.934 4.550 -0.010 0.000 0.277 461 Y C 1.339 177.286 175.900 0.079 0.000 1.104 461 Y CA -0.341 57.785 58.100 0.043 0.000 1.260 461 Y CB 0.931 39.260 38.460 -0.219 0.000 1.151 461 Y HN 0.764 nan 8.280 nan 0.000 0.539 462 G N -0.058 108.844 108.800 0.170 0.000 2.317 462 G HA2 0.368 4.322 3.960 -0.010 0.000 0.293 462 G HA3 0.368 4.322 3.960 -0.010 0.000 0.293 462 G C -1.995 172.907 174.900 0.003 0.000 1.287 462 G CA -0.240 44.971 45.100 0.184 0.000 0.850 462 G HN 0.078 nan 8.290 nan 0.000 0.515 463 V N -3.715 116.222 119.914 0.038 0.000 2.971 463 V HA 0.758 4.872 4.120 -0.010 0.000 0.309 463 V C -0.496 175.655 176.094 0.096 0.000 1.130 463 V CA -1.102 61.203 62.300 0.007 0.000 0.964 463 V CB 1.402 33.143 31.823 -0.138 0.000 1.029 463 V HN 1.260 nan 8.190 nan 0.000 0.427 464 C N 3.041 122.428 119.300 0.146 0.000 2.294 464 C HA 0.650 5.104 4.460 -0.010 0.000 0.319 464 C C 1.493 176.536 174.990 0.088 0.000 1.164 464 C CA 0.378 59.496 59.018 0.167 0.000 1.497 464 C CB -0.069 27.858 27.740 0.310 0.000 2.061 464 C HN 1.108 nan 8.230 nan 0.000 0.438 465 T N -1.802 112.821 114.554 0.115 0.000 3.010 465 T HA 0.115 4.459 4.350 -0.010 0.000 0.257 465 T C 0.937 175.683 174.700 0.077 0.000 1.020 465 T CA 0.122 62.290 62.100 0.113 0.000 0.938 465 T CB -0.099 68.912 68.868 0.239 0.000 1.049 465 T HN 0.583 nan 8.240 nan 0.000 0.522 466 K N 0.864 121.305 120.400 0.069 0.000 2.417 466 K HA 0.290 4.604 4.320 -0.010 0.000 0.196 466 K C 0.482 177.091 176.600 0.016 0.000 1.023 466 K CA -0.027 56.290 56.287 0.049 0.000 1.122 466 K CB 0.378 32.917 32.500 0.066 0.000 0.850 466 K HN 0.422 nan 8.250 nan 0.000 0.521 467 Q N 0.678 120.464 119.800 -0.024 0.000 2.345 467 Q HA 0.333 4.667 4.340 -0.010 0.000 0.275 467 Q C -1.473 174.437 176.000 -0.151 0.000 1.063 467 Q CA -0.922 54.842 55.803 -0.065 0.000 0.819 467 Q CB 1.651 30.363 28.738 -0.042 0.000 1.356 467 Q HN -0.028 nan 8.270 nan 0.000 0.418 468 R N 2.779 123.199 120.500 -0.134 0.000 2.265 468 R HA 0.470 4.803 4.340 -0.010 0.000 0.319 468 R C -2.088 174.092 176.300 -0.200 0.000 1.006 468 R CA -1.089 54.908 56.100 -0.173 0.000 0.880 468 R CB 0.559 30.791 30.300 -0.113 0.000 1.077 468 R HN 0.461 nan 8.270 nan 0.000 0.454 469 P HA 0.230 nan 4.420 nan 0.000 0.276 469 P C -0.519 176.425 177.300 -0.592 0.000 1.244 469 P CA -0.545 62.340 63.100 -0.358 0.000 0.801 469 P CB 0.759 32.287 31.700 -0.287 0.000 1.006 470 I N 1.163 121.487 120.570 -0.410 0.000 2.529 470 I HA 0.107 4.271 4.170 -0.010 0.000 0.284 470 I C 0.276 176.277 176.117 -0.193 0.000 1.082 470 I CA 0.259 61.385 61.300 -0.290 0.000 1.406 470 I CB -0.310 37.676 38.000 -0.023 0.000 1.405 470 I HN 0.123 nan 8.210 nan 0.000 0.548 471 F N 6.177 126.217 119.950 0.150 0.000 2.450 471 F HA 0.578 5.099 4.527 -0.010 0.000 0.332 471 F C 0.178 176.046 175.800 0.112 0.000 1.093 471 F CA -0.926 57.168 58.000 0.157 0.000 1.003 471 F CB 0.784 39.856 39.000 0.120 0.000 1.151 471 F HN 0.106 nan 8.300 nan 0.000 0.474 472 I N 4.212 124.958 120.570 0.294 0.000 2.406 472 I HA 0.425 4.589 4.170 -0.010 0.000 0.290 472 I C -0.982 175.135 176.117 -0.001 0.000 0.999 472 I CA -0.639 60.687 61.300 0.044 0.000 1.124 472 I CB 1.694 39.623 38.000 -0.119 0.000 1.289 472 I HN 0.325 nan 8.210 nan 0.000 0.441 473 I N 5.428 125.946 120.570 -0.086 0.000 2.406 473 I HA 0.436 4.600 4.170 -0.010 0.000 0.290 473 I C 0.351 176.344 176.117 -0.207 0.000 0.999 473 I CA -0.049 61.155 61.300 -0.160 0.000 1.124 473 I CB 2.041 39.881 38.000 -0.267 0.000 1.289 473 I HN 0.614 nan 8.210 nan 0.000 0.441 474 T N 1.026 115.416 114.554 -0.273 0.000 2.888 474 T HA 0.591 4.935 4.350 -0.010 0.000 0.288 474 T C -0.370 173.880 174.700 -0.750 0.000 1.063 474 T CA -1.058 60.768 62.100 -0.457 0.000 1.010 474 T CB 1.333 70.038 68.868 -0.272 0.000 1.214 474 T HN 0.631 nan 8.240 nan 0.000 0.533 475 E N 0.353 119.916 120.200 -1.061 0.000 2.467 475 E HA 0.044 4.387 4.350 -0.010 0.000 0.264 475 E C -1.199 175.305 176.600 -0.160 0.000 1.020 475 E CA -0.653 55.351 56.400 -0.661 0.000 0.945 475 E CB 0.159 29.672 29.700 -0.311 0.000 0.942 475 E HN 0.628 nan 8.360 nan 0.000 0.449 476 Y N 3.288 123.538 120.300 -0.084 0.000 2.326 476 Y HA 0.225 4.768 4.550 -0.011 0.000 0.337 476 Y C -0.569 175.324 175.900 -0.012 0.000 1.023 476 Y CA -1.233 56.868 58.100 0.002 0.000 1.143 476 Y CB 1.082 39.626 38.460 0.140 0.000 1.183 476 Y HN 0.465 nan 8.280 nan 0.000 0.485 477 M N 7.262 126.482 119.600 -0.635 0.000 2.152 477 M HA 0.296 4.770 4.480 -0.010 0.000 0.354 477 M C 1.059 176.854 176.300 -0.842 0.000 1.173 477 M CA -0.214 54.753 55.300 -0.555 0.000 1.110 477 M CB 0.459 32.859 32.600 -0.333 0.000 1.366 477 M HN 0.946 nan 8.290 nan 0.000 0.415 478 A N 3.256 125.662 122.820 -0.691 0.000 1.986 478 A HA -0.151 4.163 4.320 -0.010 0.000 0.220 478 A C 1.595 179.017 177.584 -0.270 0.000 1.171 478 A CA 1.688 53.438 52.037 -0.478 0.000 0.640 478 A CB -0.284 18.652 19.000 -0.108 0.000 0.811 478 A HN 0.761 nan 8.150 nan 0.000 0.451 479 N N -0.616 117.936 118.700 -0.246 0.000 2.270 479 N HA 0.250 4.984 4.740 -0.010 0.000 0.198 479 N C 1.084 176.521 175.510 -0.120 0.000 1.117 479 N CA 0.960 53.927 53.050 -0.139 0.000 0.845 479 N CB 0.317 38.673 38.487 -0.218 0.000 0.980 479 N HN 0.626 nan 8.380 nan 0.000 0.486 480 G N 1.066 109.755 108.800 -0.184 0.000 2.552 480 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.265 480 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.265 480 G C 0.068 174.911 174.900 -0.095 0.000 1.234 480 G CA -0.054 44.978 45.100 -0.113 0.000 0.944 480 G HN 0.422 nan 8.290 nan 0.000 0.568 481 C N 0.399 119.682 119.300 -0.029 0.000 2.632 481 C HA 0.502 4.955 4.460 -0.010 0.000 0.415 481 C C 2.378 177.376 174.990 0.013 0.000 1.332 481 C CA 0.331 59.339 59.018 -0.016 0.000 1.874 481 C CB -0.084 27.663 27.740 0.011 0.000 2.596 481 C HN 1.292 nan 8.230 nan 0.000 0.590 482 L N 5.647 126.862 121.223 -0.014 0.000 2.043 482 L HA -0.069 4.265 4.340 -0.010 0.000 0.212 482 L C 1.950 178.872 176.870 0.087 0.000 1.075 482 L CA 2.069 56.919 54.840 0.016 0.000 0.752 482 L CB -0.937 41.105 42.059 -0.028 0.000 0.891 482 L HN 0.848 nan 8.230 nan 0.000 0.432 483 L N 0.075 121.340 121.223 0.071 0.000 2.012 483 L HA -0.250 4.084 4.340 -0.010 0.000 0.210 483 L C 2.135 179.070 176.870 0.107 0.000 1.073 483 L CA 2.097 56.992 54.840 0.092 0.000 0.748 483 L CB -1.079 41.032 42.059 0.087 0.000 0.891 483 L HN 0.404 nan 8.230 nan 0.000 0.431 484 N N -1.888 116.876 118.700 0.107 0.000 2.188 484 N HA -0.218 4.516 4.740 -0.010 0.000 0.184 484 N C 1.698 177.300 175.510 0.154 0.000 1.018 484 N CA 1.428 54.546 53.050 0.113 0.000 0.858 484 N CB -0.588 37.956 38.487 0.096 0.000 0.989 484 N HN 0.453 nan 8.380 nan 0.000 0.426 485 Y N 1.435 121.758 120.300 0.039 0.000 2.097 485 Y HA -0.118 4.425 4.550 -0.011 0.000 0.282 485 Y C 1.867 177.859 175.900 0.153 0.000 1.152 485 Y CA 1.441 59.580 58.100 0.066 0.000 1.136 485 Y CB -0.433 38.027 38.460 -0.000 0.000 0.975 485 Y HN 0.007 nan 8.280 nan 0.000 0.498 486 L N -0.541 120.783 121.223 0.168 0.000 2.079 486 L HA -0.256 4.078 4.340 -0.010 0.000 0.210 486 L C 2.496 179.448 176.870 0.136 0.000 1.081 486 L CA 1.688 56.612 54.840 0.139 0.000 0.752 486 L CB -0.439 41.657 42.059 0.062 0.000 0.896 486 L HN 0.157 nan 8.230 nan 0.000 0.433 487 R N -0.450 120.105 120.500 0.091 0.000 2.100 487 R HA -0.039 4.294 4.340 -0.010 0.000 0.220 487 R C 1.714 178.036 176.300 0.036 0.000 1.091 487 R CA 0.952 57.090 56.100 0.062 0.000 0.986 487 R CB 0.087 30.427 30.300 0.067 0.000 0.888 487 R HN 0.402 nan 8.270 nan 0.000 0.444 488 E N -0.998 119.222 120.200 0.034 0.000 2.490 488 E HA 0.088 4.432 4.350 -0.010 0.000 0.209 488 E C 0.316 176.923 176.600 0.011 0.000 0.971 488 E CA 0.082 56.501 56.400 0.032 0.000 0.988 488 E CB 0.655 30.391 29.700 0.059 0.000 1.029 488 E HN -0.003 nan 8.360 nan 0.000 0.496 489 M N 0.463 119.983 119.600 -0.132 0.000 2.785 489 M HA 0.217 4.690 4.480 -0.010 0.000 0.374 489 M C 0.679 176.551 176.300 -0.714 0.000 1.221 489 M CA 0.138 55.197 55.300 -0.402 0.000 0.912 489 M CB 0.250 32.500 32.600 -0.584 0.000 1.355 489 M HN -0.166 nan 8.290 nan 0.000 0.513 490 R N -1.204 118.960 120.500 -0.559 0.000 2.237 490 R HA -0.117 4.216 4.340 -0.010 0.000 0.219 490 R C 1.331 177.138 176.300 -0.823 0.000 1.080 490 R CA 1.536 57.047 56.100 -0.982 0.000 0.995 490 R CB -0.555 29.457 30.300 -0.479 0.000 0.875 490 R HN 0.693 nan 8.270 nan 0.000 0.462 491 H N -1.263 117.529 119.070 -0.464 0.000 2.559 491 H HA 0.121 4.670 4.556 -0.011 0.000 0.273 491 H C 1.366 176.531 175.328 -0.271 0.000 1.000 491 H CA 0.439 56.304 56.048 -0.305 0.000 1.195 491 H CB 0.095 29.746 29.762 -0.185 0.000 1.368 491 H HN -0.020 nan 8.280 nan 0.000 0.592 492 R N 0.190 120.269 120.500 -0.701 0.000 2.437 492 R HA 0.188 4.521 4.340 -0.010 0.000 0.257 492 R C -0.812 175.423 176.300 -0.108 0.000 0.927 492 R CA -0.063 55.814 56.100 -0.373 0.000 1.078 492 R CB 0.602 30.686 30.300 -0.361 0.000 1.161 492 R HN 0.385 nan 8.270 nan 0.000 0.529 493 F N -0.096 119.751 119.950 -0.172 0.000 2.601 493 F HA 0.393 4.914 4.527 -0.011 0.000 0.309 493 F C -0.621 175.129 175.800 -0.083 0.000 1.089 493 F CA -1.452 56.492 58.000 -0.094 0.000 0.940 493 F CB 1.030 39.988 39.000 -0.070 0.000 1.273 493 F HN -0.211 nan 8.300 nan 0.000 0.450 494 Q N 0.587 120.483 119.800 0.160 0.000 2.194 494 Q HA 0.499 4.833 4.340 -0.010 0.000 0.245 494 Q C -0.098 175.985 176.000 0.138 0.000 0.993 494 Q CA -0.612 55.242 55.803 0.084 0.000 0.930 494 Q CB 1.549 30.311 28.738 0.039 0.000 1.238 494 Q HN 0.748 nan 8.270 nan 0.000 0.486 495 T N -0.116 114.485 114.554 0.078 0.000 2.759 495 T HA -0.230 4.114 4.350 -0.010 0.000 0.269 495 T C 1.608 176.340 174.700 0.054 0.000 1.042 495 T CA 1.908 64.047 62.100 0.066 0.000 1.140 495 T CB -0.168 68.739 68.868 0.066 0.000 0.864 495 T HN 0.630 nan 8.240 nan 0.000 0.455 496 Q N 0.476 120.313 119.800 0.061 0.000 2.170 496 Q HA -0.120 4.214 4.340 -0.010 0.000 0.203 496 Q C 2.228 178.252 176.000 0.040 0.000 0.976 496 Q CA 1.171 57.009 55.803 0.059 0.000 0.858 496 Q CB -0.058 28.711 28.738 0.053 0.000 0.907 496 Q HN 0.602 nan 8.270 nan 0.000 0.433 497 Q N -0.414 119.407 119.800 0.034 0.000 2.435 497 Q HA -0.025 4.309 4.340 -0.010 0.000 0.207 497 Q C 1.906 177.848 176.000 -0.096 0.000 0.956 497 Q CA 0.293 56.097 55.803 0.003 0.000 0.917 497 Q CB 0.220 28.989 28.738 0.053 0.000 0.997 497 Q HN 0.413 nan 8.270 nan 0.000 0.497 498 L N -0.103 121.018 121.223 -0.170 0.000 2.042 498 L HA -0.215 4.119 4.340 -0.010 0.000 0.210 498 L C 2.155 178.875 176.870 -0.250 0.000 1.076 498 L CA 0.720 55.325 54.840 -0.392 0.000 0.749 498 L CB -0.373 41.216 42.059 -0.784 0.000 0.893 498 L HN 0.281 nan 8.230 nan 0.000 0.432 499 L N -0.133 121.067 121.223 -0.038 0.000 2.156 499 L HA -0.143 4.190 4.340 -0.010 0.000 0.208 499 L C 2.388 179.302 176.870 0.073 0.000 1.095 499 L CA 1.601 56.517 54.840 0.126 0.000 0.770 499 L CB -0.443 41.730 42.059 0.190 0.000 0.914 499 L HN 0.201 nan 8.230 nan 0.000 0.439 500 E N -0.991 119.225 120.200 0.026 0.000 2.110 500 E HA -0.253 4.091 4.350 -0.010 0.000 0.193 500 E C 2.148 178.751 176.600 0.005 0.000 0.988 500 E CA 1.650 58.062 56.400 0.021 0.000 0.804 500 E CB -0.230 29.474 29.700 0.007 0.000 0.745 500 E HN 0.536 nan 8.360 nan 0.000 0.458 501 M N 0.207 119.780 119.600 -0.045 0.000 2.117 501 M HA -0.188 4.285 4.480 -0.010 0.000 0.262 501 M C 2.534 178.841 176.300 0.012 0.000 1.065 501 M CA 1.084 56.348 55.300 -0.060 0.000 1.114 501 M CB -0.424 32.086 32.600 -0.151 0.000 1.361 501 M HN 0.251 nan 8.290 nan 0.000 0.408 502 C N 0.376 119.705 119.300 0.048 0.000 2.429 502 C HA -0.150 4.304 4.460 -0.010 0.000 0.277 502 C C 2.749 177.896 174.990 0.262 0.000 1.262 502 C CA 0.991 60.102 59.018 0.155 0.000 1.733 502 C CB -0.967 26.880 27.740 0.180 0.000 2.010 502 C HN 0.533 nan 8.230 nan 0.000 0.483 503 K N 0.884 121.387 120.400 0.171 0.000 2.057 503 K HA -0.171 4.143 4.320 -0.010 0.000 0.207 503 K C 1.537 178.205 176.600 0.114 0.000 1.049 503 K CA 1.836 58.210 56.287 0.145 0.000 0.931 503 K CB -0.230 32.329 32.500 0.099 0.000 0.714 503 K HN 0.382 nan 8.250 nan 0.000 0.440 504 D N 0.355 120.806 120.400 0.084 0.000 2.106 504 D HA -0.173 4.461 4.640 -0.010 0.000 0.191 504 D C 1.965 178.306 176.300 0.068 0.000 0.997 504 D CA 1.414 55.450 54.000 0.059 0.000 0.834 504 D CB -0.357 40.455 40.800 0.019 0.000 0.956 504 D HN 0.054 nan 8.370 nan 0.000 0.448 505 V N 0.494 120.475 119.914 0.112 0.000 2.343 505 V HA -0.248 3.866 4.120 -0.010 0.000 0.247 505 V C 2.743 178.884 176.094 0.079 0.000 1.051 505 V CA 1.375 63.756 62.300 0.136 0.000 1.036 505 V CB -0.547 31.430 31.823 0.257 0.000 0.654 505 V HN 0.347 nan 8.190 nan 0.000 0.451 506 C N 0.235 119.621 119.300 0.144 0.000 2.425 506 C HA -0.170 4.284 4.460 -0.010 0.000 0.277 506 C C 2.716 177.614 174.990 -0.153 0.000 1.280 506 C CA 1.528 60.462 59.018 -0.140 0.000 1.744 506 C CB -0.987 26.731 27.740 -0.036 0.000 1.989 506 C HN 0.658 nan 8.230 nan 0.000 0.491 507 E N 0.434 120.605 120.200 -0.047 0.000 2.077 507 E HA -0.152 4.192 4.350 -0.010 0.000 0.193 507 E C 2.417 178.864 176.600 -0.255 0.000 0.989 507 E CA 1.372 57.746 56.400 -0.043 0.000 0.800 507 E CB -0.288 29.478 29.700 0.109 0.000 0.746 507 E HN 0.733 nan 8.360 nan 0.000 0.452 508 A N 1.167 123.837 122.820 -0.250 0.000 1.908 508 A HA -0.200 4.114 4.320 -0.010 0.000 0.218 508 A C 2.131 179.517 177.584 -0.330 0.000 1.181 508 A CA 1.423 53.250 52.037 -0.349 0.000 0.627 508 A CB -0.293 18.617 19.000 -0.149 0.000 0.818 508 A HN 0.124 nan 8.150 nan 0.000 0.445 509 M N -0.746 118.580 119.600 -0.458 0.000 2.254 509 M HA -0.041 4.433 4.480 -0.010 0.000 0.265 509 M C 1.977 177.848 176.300 -0.715 0.000 1.066 509 M CA 1.099 55.905 55.300 -0.823 0.000 1.123 509 M CB -1.266 30.284 32.600 -1.751 0.000 1.388 509 M HN 0.535 nan 8.290 nan 0.000 0.425 510 E N -0.224 119.726 120.200 -0.417 0.000 2.077 510 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 510 E C 2.012 178.567 176.600 -0.074 0.000 0.989 510 E CA 1.270 57.606 56.400 -0.107 0.000 0.800 510 E CB -0.262 29.430 29.700 -0.013 0.000 0.746 510 E HN 0.531 nan 8.360 nan 0.000 0.452 511 Y N 1.359 121.499 120.300 -0.267 0.000 2.097 511 Y HA -0.216 4.328 4.550 -0.011 0.000 0.282 511 Y C 2.280 178.100 175.900 -0.133 0.000 1.152 511 Y CA 1.758 59.726 58.100 -0.221 0.000 1.136 511 Y CB -0.474 37.716 38.460 -0.450 0.000 0.975 511 Y HN -0.023 nan 8.280 nan 0.000 0.498 512 L N 0.181 121.302 121.223 -0.171 0.000 2.012 512 L HA -0.244 4.090 4.340 -0.010 0.000 0.210 512 L C 2.593 179.428 176.870 -0.059 0.000 1.073 512 L CA 2.004 56.772 54.840 -0.120 0.000 0.748 512 L CB -0.795 41.289 42.059 0.043 0.000 0.891 512 L HN 0.338 nan 8.230 nan 0.000 0.431 513 E N 0.489 120.666 120.200 -0.038 0.000 2.070 513 E HA -0.294 4.049 4.350 -0.010 0.000 0.197 513 E C 2.240 178.842 176.600 0.004 0.000 1.004 513 E CA 2.007 58.443 56.400 0.059 0.000 0.805 513 E CB -0.007 29.799 29.700 0.176 0.000 0.744 513 E HN 0.519 nan 8.360 nan 0.000 0.451 514 S N -0.085 115.579 115.700 -0.060 0.000 2.419 514 S HA -0.078 4.385 4.470 -0.010 0.000 0.233 514 S C 1.593 176.125 174.600 -0.113 0.000 1.016 514 S CA 0.759 58.914 58.200 -0.075 0.000 0.974 514 S CB -0.026 63.126 63.200 -0.080 0.000 0.786 514 S HN 0.105 nan 8.310 nan 0.000 0.492 515 K N 0.965 121.256 120.400 -0.183 0.000 2.417 515 K HA 0.188 4.502 4.320 -0.010 0.000 0.196 515 K C 0.220 176.814 176.600 -0.010 0.000 1.023 515 K CA 0.121 56.320 56.287 -0.147 0.000 1.122 515 K CB -0.330 31.999 32.500 -0.285 0.000 0.850 515 K HN 0.612 nan 8.250 nan 0.000 0.521 516 Q N -0.158 119.651 119.800 0.015 0.000 2.457 516 Q HA -0.221 4.113 4.340 -0.010 0.000 0.283 516 Q C -0.691 175.362 176.000 0.088 0.000 1.234 516 Q CA 0.527 56.359 55.803 0.048 0.000 0.877 516 Q CB -2.060 26.695 28.738 0.028 0.000 1.250 516 Q HN 0.260 nan 8.270 nan 0.000 0.481 517 F N 0.562 120.486 119.950 -0.043 0.000 2.427 517 F HA 0.504 5.024 4.527 -0.012 0.000 0.346 517 F C -0.545 175.261 175.800 0.010 0.000 1.120 517 F CA -1.231 56.750 58.000 -0.032 0.000 1.033 517 F CB 0.887 39.849 39.000 -0.063 0.000 1.126 517 F HN -0.037 nan 8.300 nan 0.000 0.462 518 L N 6.559 127.492 121.223 -0.484 0.000 2.275 518 L HA 0.219 4.553 4.340 -0.010 0.000 0.288 518 L C 1.283 177.982 176.870 -0.285 0.000 1.046 518 L CA 0.040 54.747 54.840 -0.222 0.000 0.805 518 L CB 0.842 42.809 42.059 -0.153 0.000 1.193 518 L HN 0.699 nan 8.230 nan 0.000 0.426 519 H N 4.115 123.192 119.070 0.012 0.000 2.307 519 H HA -0.022 4.528 4.556 -0.010 0.000 0.303 519 H C 0.693 176.033 175.328 0.021 0.000 1.073 519 H CA 1.899 58.005 56.048 0.095 0.000 1.338 519 H CB 0.540 30.385 29.762 0.138 0.000 1.389 519 H HN 0.637 nan 8.280 nan 0.000 0.503 520 R N -0.783 119.868 120.500 0.253 0.000 3.840 520 R HA -0.173 4.161 4.340 -0.010 0.000 0.464 520 R C -0.446 175.983 176.300 0.216 0.000 0.986 520 R CA 1.186 57.409 56.100 0.205 0.000 1.305 520 R CB -1.486 28.800 30.300 -0.023 0.000 1.950 520 R HN 0.324 nan 8.270 nan 0.000 0.526 521 D N 0.123 120.754 120.400 0.384 0.000 3.007 521 D HA 0.144 4.778 4.640 -0.010 0.000 0.363 521 D C -1.136 175.246 176.300 0.136 0.000 1.474 521 D CA -0.442 53.671 54.000 0.188 0.000 0.767 521 D CB 0.380 41.212 40.800 0.054 0.000 1.227 521 D HN 0.019 nan 8.370 nan 0.000 0.471 522 L N 1.711 122.970 121.223 0.060 0.000 2.500 522 L HA 0.599 4.933 4.340 -0.010 0.000 0.272 522 L C -0.310 176.492 176.870 -0.113 0.000 1.149 522 L CA 0.377 55.117 54.840 -0.166 0.000 0.897 522 L CB 0.146 42.192 42.059 -0.022 0.000 1.178 522 L HN 0.250 nan 8.230 nan 0.000 0.473 523 A N 3.878 126.578 122.820 -0.200 0.000 2.586 523 A HA 0.686 5.000 4.320 -0.010 0.000 0.291 523 A C 0.483 178.010 177.584 -0.095 0.000 1.062 523 A CA -0.142 51.740 52.037 -0.259 0.000 0.666 523 A CB 0.240 18.644 19.000 -0.992 0.000 1.281 523 A HN 0.925 nan 8.150 nan 0.000 0.421 524 A N 0.549 123.392 122.820 0.038 0.000 1.978 524 A HA -0.146 4.168 4.320 -0.010 0.000 0.220 524 A C 1.932 179.512 177.584 -0.007 0.000 1.170 524 A CA 2.067 54.130 52.037 0.042 0.000 0.636 524 A CB -0.665 18.403 19.000 0.113 0.000 0.810 524 A HN 1.125 nan 8.150 nan 0.000 0.448 525 R N -0.786 119.686 120.500 -0.048 0.000 2.193 525 R HA -0.042 4.292 4.340 -0.010 0.000 0.229 525 R C 0.390 176.655 176.300 -0.058 0.000 1.110 525 R CA 1.574 57.641 56.100 -0.054 0.000 0.988 525 R CB -0.437 29.806 30.300 -0.094 0.000 0.871 525 R HN 0.338 nan 8.270 nan 0.000 0.458 526 N N -0.021 118.634 118.700 -0.074 0.000 2.251 526 N HA 0.130 4.864 4.740 -0.010 0.000 0.217 526 N C -0.900 174.596 175.510 -0.022 0.000 1.124 526 N CA -0.087 52.944 53.050 -0.031 0.000 0.843 526 N CB 0.601 39.093 38.487 0.007 0.000 1.024 526 N HN 0.155 nan 8.380 nan 0.000 0.501 527 C N 0.710 119.987 119.300 -0.040 0.000 2.529 527 C HA 0.627 5.081 4.460 -0.010 0.000 0.329 527 C C 0.306 175.257 174.990 -0.065 0.000 1.194 527 C CA -0.863 58.126 59.018 -0.048 0.000 1.779 527 C CB 1.196 28.907 27.740 -0.048 0.000 2.322 527 C HN 0.166 nan 8.230 nan 0.000 0.500 528 L N 1.666 122.835 121.223 -0.090 0.000 2.323 528 L HA 0.849 5.183 4.340 -0.010 0.000 0.265 528 L C -0.860 175.897 176.870 -0.189 0.000 1.012 528 L CA -0.702 54.059 54.840 -0.132 0.000 0.820 528 L CB 1.696 43.675 42.059 -0.132 0.000 1.334 528 L HN 0.328 nan 8.230 nan 0.000 0.427 529 V N 0.829 120.584 119.914 -0.265 0.000 2.531 529 V HA 0.349 4.462 4.120 -0.010 0.000 0.301 529 V C -0.401 175.492 176.094 -0.335 0.000 1.034 529 V CA -0.894 61.182 62.300 -0.374 0.000 0.865 529 V CB 1.672 33.069 31.823 -0.709 0.000 0.995 529 V HN 0.900 nan 8.190 nan 0.000 0.424 530 N N 3.092 121.633 118.700 -0.264 0.000 2.418 530 N HA 0.131 4.865 4.740 -0.010 0.000 0.283 530 N C 0.908 176.318 175.510 -0.167 0.000 1.267 530 N CA -0.129 52.798 53.050 -0.205 0.000 0.975 530 N CB 0.247 38.656 38.487 -0.129 0.000 1.167 530 N HN 0.681 nan 8.380 nan 0.000 0.581 531 D N -1.123 119.220 120.400 -0.094 0.000 2.221 531 D HA -0.238 4.396 4.640 -0.010 0.000 0.204 531 D C 0.737 177.025 176.300 -0.020 0.000 0.982 531 D CA 1.460 55.438 54.000 -0.037 0.000 0.857 531 D CB -0.287 40.518 40.800 0.010 0.000 0.934 531 D HN 0.700 nan 8.370 nan 0.000 0.475 532 Q N -0.465 119.316 119.800 -0.032 0.000 2.360 532 Q HA 0.249 4.582 4.340 -0.010 0.000 0.202 532 Q C 0.967 176.951 176.000 -0.027 0.000 0.915 532 Q CA 0.387 56.182 55.803 -0.014 0.000 0.943 532 Q CB 0.596 29.328 28.738 -0.010 0.000 1.064 532 Q HN 0.531 nan 8.270 nan 0.000 0.511 533 G N 0.684 109.432 108.800 -0.087 0.000 2.143 533 G HA2 -0.247 3.706 3.960 -0.010 0.000 0.249 533 G HA3 -0.247 3.706 3.960 -0.010 0.000 0.249 533 G C 0.167 174.972 174.900 -0.159 0.000 0.981 533 G CA 0.034 45.051 45.100 -0.140 0.000 0.665 533 G HN 0.227 nan 8.290 nan 0.000 0.528 534 V N 0.913 120.749 119.914 -0.131 0.000 2.555 534 V HA 0.407 4.521 4.120 -0.010 0.000 0.286 534 V C 1.088 177.094 176.094 -0.146 0.000 1.044 534 V CA -0.420 61.816 62.300 -0.107 0.000 1.026 534 V CB 1.639 33.421 31.823 -0.070 0.000 0.981 534 V HN 0.251 nan 8.190 nan 0.000 0.480 535 V N 6.290 126.131 119.914 -0.121 0.000 2.465 535 V HA 0.411 4.524 4.120 -0.010 0.000 0.279 535 V C 0.191 176.241 176.094 -0.073 0.000 1.045 535 V CA -0.593 61.635 62.300 -0.121 0.000 0.938 535 V CB 1.217 32.978 31.823 -0.103 0.000 0.986 535 V HN 0.858 nan 8.190 nan 0.000 0.467 536 K N 3.191 123.543 120.400 -0.079 0.000 2.422 536 K HA 0.619 4.933 4.320 -0.010 0.000 0.251 536 K C -1.302 175.272 176.600 -0.043 0.000 0.933 536 K CA -0.888 55.369 56.287 -0.049 0.000 0.798 536 K CB 2.652 35.119 32.500 -0.055 0.000 1.238 536 K HN 0.373 nan 8.250 nan 0.000 0.428 537 V N 1.973 121.873 119.914 -0.023 0.000 2.555 537 V HA 0.118 4.232 4.120 -0.010 0.000 0.286 537 V C 0.373 176.483 176.094 0.026 0.000 1.044 537 V CA 0.319 62.614 62.300 -0.008 0.000 1.026 537 V CB 1.144 32.959 31.823 -0.015 0.000 0.981 537 V HN 0.848 nan 8.190 nan 0.000 0.480 538 S N 2.906 118.639 115.700 0.055 0.000 3.081 538 S HA 0.636 5.100 4.470 -0.010 0.000 0.316 538 S C -1.250 173.426 174.600 0.127 0.000 1.089 538 S CA -0.633 57.596 58.200 0.049 0.000 0.897 538 S CB 1.821 65.016 63.200 -0.009 0.000 1.358 538 S HN 0.856 nan 8.310 nan 0.000 0.678 560 P HA 0.121 nan 4.420 nan 0.000 0.235 560 P C 0.883 178.214 177.300 0.052 0.000 1.765 560 P CA 0.208 63.215 63.100 -0.155 0.000 1.034 560 P CB 0.327 31.858 31.700 -0.281 0.000 1.984 561 V N 2.384 122.449 119.914 0.251 0.000 2.324 561 V HA -0.266 3.848 4.120 -0.010 0.000 0.250 561 V C 2.501 178.689 176.094 0.157 0.000 1.060 561 V CA 1.891 64.354 62.300 0.273 0.000 1.042 561 V CB -0.810 31.133 31.823 0.200 0.000 0.650 561 V HN 0.375 nan 8.190 nan 0.000 0.450 562 R N -1.368 119.243 120.500 0.186 0.000 2.285 562 R HA -0.091 4.242 4.340 -0.010 0.000 0.213 562 R C 1.623 177.842 176.300 -0.135 0.000 1.068 562 R CA 0.990 57.051 56.100 -0.065 0.000 1.004 562 R CB -0.102 30.013 30.300 -0.307 0.000 0.873 562 R HN 0.581 nan 8.270 nan 0.000 0.467 563 W N 0.237 121.630 121.300 0.155 0.000 3.123 563 W HA 0.310 4.964 4.660 -0.009 0.000 0.383 563 W C -0.302 176.364 176.519 0.245 0.000 1.102 563 W CA -0.310 57.176 57.345 0.236 0.000 1.865 563 W CB 0.607 30.162 29.460 0.157 0.000 1.111 563 W HN -0.136 nan 8.180 nan 0.000 0.621 564 S N 1.869 117.679 115.700 0.184 0.000 2.501 564 S HA 0.419 4.882 4.470 -0.010 0.000 0.301 564 S C -2.169 171.903 174.600 -0.879 0.000 1.096 564 S CA -1.108 57.000 58.200 -0.153 0.000 1.063 564 S CB 2.190 65.408 63.200 0.030 0.000 1.042 564 S HN -0.174 nan 8.310 nan 0.000 0.494 565 P HA 0.244 nan 4.420 nan 0.000 0.276 565 P C -2.121 174.621 177.300 -0.931 0.000 1.252 565 P CA -1.586 60.444 63.100 -1.784 0.000 0.802 565 P CB 0.123 31.274 31.700 -0.916 0.000 1.035 566 P HA -0.197 nan 4.420 nan 0.000 0.216 566 P C 1.397 178.438 177.300 -0.432 0.000 1.150 566 P CA 1.731 64.543 63.100 -0.481 0.000 0.837 566 P CB -0.171 31.334 31.700 -0.326 0.000 0.786 567 E N 0.296 120.298 120.200 -0.330 0.000 2.204 567 E HA -0.078 4.265 4.350 -0.010 0.000 0.194 567 E C 1.894 178.327 176.600 -0.278 0.000 0.989 567 E CA 0.954 57.229 56.400 -0.208 0.000 0.824 567 E CB -1.321 28.377 29.700 -0.003 0.000 0.756 567 E HN 0.098 nan 8.360 nan 0.000 0.477 568 V N 1.791 121.475 119.914 -0.383 0.000 2.323 568 V HA -0.199 3.915 4.120 -0.010 0.000 0.244 568 V C 2.675 178.533 176.094 -0.394 0.000 1.041 568 V CA 1.404 63.418 62.300 -0.478 0.000 1.025 568 V CB -0.478 31.008 31.823 -0.561 0.000 0.656 568 V HN 0.193 nan 8.190 nan 0.000 0.451 569 L N -1.109 119.895 121.223 -0.365 0.000 2.131 569 L HA -0.184 4.150 4.340 -0.010 0.000 0.210 569 L C 2.388 179.026 176.870 -0.385 0.000 1.092 569 L CA 1.611 56.248 54.840 -0.338 0.000 0.759 569 L CB -0.421 41.464 42.059 -0.289 0.000 0.903 569 L HN 0.339 nan 8.230 nan 0.000 0.435 570 M N -2.284 117.000 119.600 -0.526 0.000 2.447 570 M HA -0.022 4.452 4.480 -0.010 0.000 0.266 570 M C 1.156 177.098 176.300 -0.596 0.000 1.120 570 M CA 1.478 56.344 55.300 -0.722 0.000 1.166 570 M CB 0.230 32.083 32.600 -1.245 0.000 1.349 570 M HN 0.130 nan 8.290 nan 0.000 0.463 571 Y N -1.447 118.764 120.300 -0.148 0.000 2.563 571 Y HA 0.302 4.845 4.550 -0.011 0.000 0.250 571 Y C 0.828 176.670 175.900 -0.097 0.000 1.126 571 Y CA -0.516 57.519 58.100 -0.109 0.000 1.231 571 Y CB 0.647 39.053 38.460 -0.090 0.000 1.288 571 Y HN 0.067 nan 8.280 nan 0.000 0.537 572 S N 0.995 116.660 115.700 -0.058 0.000 3.641 572 S HA -0.195 4.269 4.470 -0.010 0.000 0.346 572 S C 0.153 174.769 174.600 0.026 0.000 1.074 572 S CA 0.521 58.703 58.200 -0.029 0.000 1.026 572 S CB -1.019 62.256 63.200 0.125 0.000 0.908 572 S HN 0.336 nan 8.310 nan 0.000 0.479 573 K N 1.403 121.754 120.400 -0.081 0.000 2.183 573 K HA 0.311 4.625 4.320 -0.010 0.000 0.272 573 K C -0.568 175.964 176.600 -0.113 0.000 1.113 573 K CA -0.006 56.276 56.287 -0.009 0.000 0.949 573 K CB -0.329 32.194 32.500 0.038 0.000 1.365 573 K HN 0.230 nan 8.250 nan 0.000 0.420 574 F N 1.062 121.038 119.950 0.044 0.000 2.396 574 F HA 0.205 4.726 4.527 -0.010 0.000 0.343 574 F C 1.129 176.953 175.800 0.039 0.000 1.104 574 F CA 0.134 58.163 58.000 0.049 0.000 1.161 574 F CB 1.383 40.409 39.000 0.043 0.000 1.146 574 F HN 0.427 nan 8.300 nan 0.000 0.522 575 S N -0.546 115.281 115.700 0.211 0.000 2.661 575 S HA 0.264 4.727 4.470 -0.010 0.000 0.268 575 S C 0.596 175.287 174.600 0.153 0.000 1.162 575 S CA -0.228 58.057 58.200 0.141 0.000 0.817 575 S CB 0.804 64.058 63.200 0.091 0.000 1.141 575 S HN 0.615 nan 8.310 nan 0.000 0.477 576 S N 0.985 116.761 115.700 0.127 0.000 2.402 576 S HA -0.174 4.290 4.470 -0.010 0.000 0.233 576 S C 1.397 176.083 174.600 0.143 0.000 1.030 576 S CA 1.132 59.425 58.200 0.156 0.000 1.003 576 S CB -0.700 62.572 63.200 0.121 0.000 0.813 576 S HN 0.636 nan 8.310 nan 0.000 0.477 577 K N 1.835 122.295 120.400 0.100 0.000 2.365 577 K HA 0.102 4.416 4.320 -0.010 0.000 0.199 577 K C 2.468 179.170 176.600 0.169 0.000 1.045 577 K CA 1.142 57.485 56.287 0.093 0.000 0.962 577 K CB -0.737 31.805 32.500 0.070 0.000 0.759 577 K HN 0.746 nan 8.250 nan 0.000 0.469 578 S N 0.658 116.462 115.700 0.174 0.000 2.414 578 S HA -0.056 4.407 4.470 -0.010 0.000 0.227 578 S C 1.443 176.237 174.600 0.323 0.000 1.022 578 S CA 0.653 58.971 58.200 0.197 0.000 0.958 578 S CB -0.043 63.208 63.200 0.084 0.000 0.797 578 S HN 0.077 nan 8.310 nan 0.000 0.493 579 D N 1.836 122.441 120.400 0.342 0.000 2.144 579 D HA 0.041 4.675 4.640 -0.010 0.000 0.200 579 D C 1.904 178.516 176.300 0.518 0.000 0.978 579 D CA 0.599 54.870 54.000 0.452 0.000 0.833 579 D CB -0.234 40.865 40.800 0.499 0.000 0.961 579 D HN 0.278 nan 8.370 nan 0.000 0.470 580 I N 0.332 121.058 120.570 0.260 0.000 2.127 580 I HA -0.251 3.912 4.170 -0.010 0.000 0.241 580 I C 2.390 178.678 176.117 0.285 0.000 1.075 580 I CA 0.910 62.210 61.300 0.000 0.000 1.334 580 I CB -1.023 36.855 38.000 -0.203 0.000 1.040 580 I HN 0.309 nan 8.210 nan 0.000 0.405 581 W N 2.316 123.731 121.300 0.193 0.000 2.318 581 W HA -0.276 4.378 4.660 -0.011 0.000 0.313 581 W C 2.589 179.357 176.519 0.416 0.000 1.221 581 W CA 2.597 60.134 57.345 0.320 0.000 1.266 581 W CB -0.394 29.216 29.460 0.251 0.000 1.150 581 W HN 0.169 nan 8.180 nan 0.000 0.496 582 A N 0.010 123.268 122.820 0.730 0.000 1.933 582 A HA -0.238 4.075 4.320 -0.010 0.000 0.218 582 A C 1.928 179.851 177.584 0.566 0.000 1.175 582 A CA 1.647 54.084 52.037 0.668 0.000 0.628 582 A CB -1.574 17.752 19.000 0.542 0.000 0.814 582 A HN 0.384 nan 8.150 nan 0.000 0.444 583 F N 1.217 121.399 119.950 0.387 0.000 2.134 583 F HA -0.040 4.481 4.527 -0.011 0.000 0.299 583 F C 2.284 178.227 175.800 0.237 0.000 1.097 583 F CA 1.533 59.727 58.000 0.323 0.000 1.264 583 F CB -0.713 38.542 39.000 0.426 0.000 1.001 583 F HN 0.201 nan 8.300 nan 0.000 0.479 584 G N 0.084 108.973 108.800 0.148 0.000 2.440 584 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.218 584 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.218 584 G C 1.725 176.776 174.900 0.251 0.000 1.154 584 G CA 1.338 46.369 45.100 -0.114 0.000 0.767 584 G HN 0.356 nan 8.290 nan 0.000 0.552 585 V N 0.773 120.960 119.914 0.455 0.000 2.343 585 V HA -0.128 3.985 4.120 -0.010 0.000 0.247 585 V C 2.666 178.948 176.094 0.312 0.000 1.051 585 V CA 1.506 63.988 62.300 0.303 0.000 1.036 585 V CB -0.526 31.315 31.823 0.030 0.000 0.654 585 V HN 0.340 nan 8.190 nan 0.000 0.451 586 L N -0.342 121.056 121.223 0.292 0.000 2.042 586 L HA -0.177 4.156 4.340 -0.010 0.000 0.210 586 L C 2.287 179.190 176.870 0.056 0.000 1.076 586 L CA 2.018 56.980 54.840 0.203 0.000 0.749 586 L CB -0.726 41.393 42.059 0.101 0.000 0.893 586 L HN 0.238 nan 8.230 nan 0.000 0.432 587 M N -2.450 117.074 119.600 -0.127 0.000 2.108 587 M HA -0.292 4.182 4.480 -0.010 0.000 0.261 587 M C 2.210 178.620 176.300 0.183 0.000 1.066 587 M CA 2.362 57.626 55.300 -0.061 0.000 1.107 587 M CB -0.666 31.809 32.600 -0.207 0.000 1.356 587 M HN 0.505 nan 8.290 nan 0.000 0.406 588 W N 1.516 122.852 121.300 0.059 0.000 2.358 588 W HA -0.190 4.464 4.660 -0.011 0.000 0.303 588 W C 2.060 178.603 176.519 0.039 0.000 1.208 588 W CA 1.720 59.110 57.345 0.076 0.000 1.274 588 W CB -0.095 29.407 29.460 0.069 0.000 1.138 588 W HN 0.199 nan 8.180 nan 0.000 0.515 589 E N 0.117 120.524 120.200 0.346 0.000 2.085 589 E HA -0.282 4.062 4.350 -0.010 0.000 0.194 589 E C 2.054 178.646 176.600 -0.013 0.000 0.994 589 E CA 2.009 58.525 56.400 0.193 0.000 0.801 589 E CB -0.534 29.349 29.700 0.305 0.000 0.743 589 E HN 0.390 nan 8.360 nan 0.000 0.453 590 I N -0.052 120.512 120.570 -0.010 0.000 2.142 590 I HA -0.287 3.876 4.170 -0.010 0.000 0.240 590 I C 2.020 178.000 176.117 -0.227 0.000 1.078 590 I CA 1.298 62.521 61.300 -0.129 0.000 1.343 590 I CB -0.267 37.638 38.000 -0.158 0.000 1.046 590 I HN 0.107 nan 8.210 nan 0.000 0.405 591 Y N 0.557 120.747 120.300 -0.184 0.000 2.497 591 Y HA -0.155 4.389 4.550 -0.011 0.000 0.292 591 Y C 2.681 178.399 175.900 -0.303 0.000 1.137 591 Y CA 1.250 59.228 58.100 -0.204 0.000 1.285 591 Y CB -0.212 38.140 38.460 -0.180 0.000 0.991 591 Y HN 0.234 nan 8.280 nan 0.000 0.556 592 S N -0.592 114.881 115.700 -0.379 0.000 2.605 592 S HA 0.084 4.548 4.470 -0.010 0.000 0.217 592 S C 0.670 175.144 174.600 -0.211 0.000 0.958 592 S CA -0.115 57.809 58.200 -0.461 0.000 0.919 592 S CB -0.720 61.839 63.200 -1.068 0.000 0.780 592 S HN 0.427 nan 8.310 nan 0.000 0.507 593 L N 0.490 121.636 121.223 -0.129 0.000 3.634 593 L HA -0.211 4.123 4.340 -0.010 0.000 0.423 593 L C 1.087 177.958 176.870 0.001 0.000 1.253 593 L CA 0.200 55.025 54.840 -0.025 0.000 0.885 593 L CB -2.404 39.668 42.059 0.023 0.000 1.789 593 L HN 0.700 nan 8.230 nan 0.000 0.904 594 G N -1.008 107.788 108.800 -0.007 0.000 2.132 594 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.228 594 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.228 594 G C 0.341 175.299 174.900 0.097 0.000 1.000 594 G CA 0.357 45.497 45.100 0.066 0.000 0.693 594 G HN 0.468 nan 8.290 nan 0.000 0.515 595 K N -0.238 120.195 120.400 0.055 0.000 2.380 595 K HA 0.325 4.639 4.320 -0.010 0.000 0.267 595 K C 0.997 177.766 176.600 0.282 0.000 0.990 595 K CA -0.169 56.202 56.287 0.140 0.000 0.946 595 K CB 0.543 33.107 32.500 0.107 0.000 0.937 595 K HN 0.360 nan 8.250 nan 0.000 0.491 596 M N 3.975 123.720 119.600 0.241 0.000 2.217 596 M HA 0.110 4.584 4.480 -0.010 0.000 0.352 596 M C -2.229 174.136 176.300 0.108 0.000 1.376 596 M CA -1.546 53.878 55.300 0.207 0.000 1.107 596 M CB 0.684 33.383 32.600 0.165 0.000 1.723 596 M HN 0.208 nan 8.290 nan 0.000 0.461 597 P HA 0.020 nan 4.420 nan 0.000 0.268 597 P C -1.367 175.647 177.300 -0.476 0.000 1.205 597 P CA 0.452 63.085 63.100 -0.779 0.000 0.771 597 P CB -0.000 31.077 31.700 -1.038 0.000 0.858 598 Y N -0.208 119.804 120.300 -0.479 0.000 3.234 598 Y HA -0.266 4.277 4.550 -0.011 0.000 0.207 598 Y C 1.671 177.451 175.900 -0.200 0.000 1.316 598 Y CA 0.760 58.700 58.100 -0.268 0.000 1.309 598 Y CB -2.678 35.742 38.460 -0.067 0.000 1.408 598 Y HN 0.520 nan 8.280 nan 0.000 0.544 599 E N 0.610 120.758 120.200 -0.087 0.000 2.219 599 E HA -0.242 4.102 4.350 -0.010 0.000 0.198 599 E C 1.430 177.996 176.600 -0.057 0.000 0.998 599 E CA 1.770 58.162 56.400 -0.013 0.000 0.818 599 E CB -0.155 29.579 29.700 0.056 0.000 0.741 599 E HN 0.720 nan 8.360 nan 0.000 0.477 600 R N -0.309 120.055 120.500 -0.226 0.000 2.334 600 R HA 0.211 4.545 4.340 -0.010 0.000 0.216 600 R C -0.329 175.898 176.300 -0.121 0.000 0.905 600 R CA -0.178 55.788 56.100 -0.224 0.000 1.064 600 R CB 0.316 30.425 30.300 -0.317 0.000 1.046 600 R HN 0.040 nan 8.270 nan 0.000 0.508 601 F N 0.791 120.774 119.950 0.056 0.000 2.470 601 F HA 0.229 4.749 4.527 -0.011 0.000 0.329 601 F C 1.272 177.101 175.800 0.049 0.000 1.072 601 F CA -1.726 56.304 58.000 0.049 0.000 0.989 601 F CB 1.012 40.036 39.000 0.040 0.000 1.193 601 F HN -0.150 nan 8.300 nan 0.000 0.481 602 T N -1.569 113.137 114.554 0.254 0.000 2.766 602 T HA 0.124 4.468 4.350 -0.010 0.000 0.295 602 T C 1.106 175.869 174.700 0.105 0.000 1.024 602 T CA -0.590 61.596 62.100 0.143 0.000 1.018 602 T CB 0.567 69.490 68.868 0.092 0.000 1.002 602 T HN 0.423 nan 8.240 nan 0.000 0.532 603 N N 0.672 119.418 118.700 0.076 0.000 2.069 603 N HA -0.102 4.632 4.740 -0.010 0.000 0.191 603 N C 2.245 177.743 175.510 -0.020 0.000 1.031 603 N CA 1.504 54.580 53.050 0.042 0.000 0.852 603 N CB -0.931 37.603 38.487 0.079 0.000 1.018 603 N HN 0.648 nan 8.380 nan 0.000 0.423 604 S N 1.052 116.740 115.700 -0.020 0.000 2.359 604 S HA -0.130 4.334 4.470 -0.010 0.000 0.224 604 S C 1.783 176.310 174.600 -0.122 0.000 1.035 604 S CA 1.119 59.279 58.200 -0.067 0.000 1.018 604 S CB -0.239 62.931 63.200 -0.050 0.000 0.876 604 S HN 0.444 nan 8.310 nan 0.000 0.448 605 E N 0.387 120.526 120.200 -0.102 0.000 2.077 605 E HA -0.107 4.237 4.350 -0.010 0.000 0.193 605 E C 2.211 178.672 176.600 -0.231 0.000 0.989 605 E CA 1.457 57.745 56.400 -0.187 0.000 0.800 605 E CB -0.284 29.342 29.700 -0.123 0.000 0.746 605 E HN 0.406 nan 8.360 nan 0.000 0.452 606 T N 0.921 115.366 114.554 -0.182 0.000 2.684 606 T HA -0.212 4.132 4.350 -0.010 0.000 0.267 606 T C 2.009 176.496 174.700 -0.354 0.000 1.036 606 T CA 1.359 63.261 62.100 -0.329 0.000 1.148 606 T CB -0.311 68.328 68.868 -0.382 0.000 0.863 606 T HN 0.275 nan 8.240 nan 0.000 0.436 607 A N 1.614 124.275 122.820 -0.265 0.000 1.883 607 A HA -0.184 4.129 4.320 -0.010 0.000 0.217 607 A C 2.214 179.643 177.584 -0.258 0.000 1.186 607 A CA 1.851 53.739 52.037 -0.249 0.000 0.624 607 A CB -0.628 18.255 19.000 -0.196 0.000 0.822 607 A HN 0.601 nan 8.150 nan 0.000 0.444 608 E N -1.061 118.968 120.200 -0.285 0.000 2.038 608 E HA -0.241 4.103 4.350 -0.010 0.000 0.195 608 E C 1.934 178.319 176.600 -0.358 0.000 1.000 608 E CA 1.664 57.861 56.400 -0.338 0.000 0.803 608 E CB -0.356 29.085 29.700 -0.431 0.000 0.750 608 E HN 0.851 nan 8.360 nan 0.000 0.448 609 H N 0.089 118.978 119.070 -0.301 0.000 2.387 609 H HA -0.088 4.461 4.556 -0.011 0.000 0.299 609 H C 2.090 177.313 175.328 -0.175 0.000 1.090 609 H CA 0.973 56.864 56.048 -0.261 0.000 1.332 609 H CB 0.138 29.674 29.762 -0.377 0.000 1.386 609 H HN 0.091 nan 8.280 nan 0.000 0.516 610 I N 0.675 121.176 120.570 -0.114 0.000 2.179 610 I HA -0.230 3.934 4.170 -0.010 0.000 0.242 610 I C 2.562 178.635 176.117 -0.073 0.000 1.088 610 I CA 1.305 62.553 61.300 -0.087 0.000 1.357 610 I CB -1.282 36.610 38.000 -0.179 0.000 1.051 610 I HN 0.298 nan 8.210 nan 0.000 0.409 611 A N -0.220 122.518 122.820 -0.138 0.000 2.019 611 A HA -0.211 4.102 4.320 -0.010 0.000 0.219 611 A C 2.110 179.649 177.584 -0.075 0.000 1.164 611 A CA 1.183 53.144 52.037 -0.127 0.000 0.644 611 A CB -0.571 18.328 19.000 -0.168 0.000 0.805 611 A HN 0.543 nan 8.150 nan 0.000 0.449 612 Q N -1.758 118.000 119.800 -0.069 0.000 2.444 612 Q HA 0.204 4.538 4.340 -0.010 0.000 0.206 612 Q C 1.123 177.133 176.000 0.017 0.000 0.948 612 Q CA 0.399 56.183 55.803 -0.032 0.000 0.946 612 Q CB 0.048 28.761 28.738 -0.042 0.000 1.027 612 Q HN 0.890 nan 8.270 nan 0.000 0.513 613 G N 1.461 110.279 108.800 0.031 0.000 2.157 613 G HA2 -0.270 3.683 3.960 -0.010 0.000 0.248 613 G HA3 -0.270 3.683 3.960 -0.010 0.000 0.248 613 G C -0.044 174.912 174.900 0.093 0.000 0.979 613 G CA 0.041 45.179 45.100 0.064 0.000 0.650 613 G HN 0.387 nan 8.290 nan 0.000 0.529 614 L N 0.877 122.159 121.223 0.098 0.000 2.453 614 L HA 0.666 5.000 4.340 -0.010 0.000 0.272 614 L C 0.365 177.303 176.870 0.112 0.000 1.182 614 L CA -0.384 54.532 54.840 0.128 0.000 0.858 614 L CB 0.360 42.509 42.059 0.150 0.000 1.120 614 L HN 0.157 nan 8.230 nan 0.000 0.474 615 R N 4.490 125.064 120.500 0.123 0.000 2.837 615 R HA 0.486 4.820 4.340 -0.010 0.000 0.271 615 R C -1.048 175.222 176.300 -0.050 0.000 0.993 615 R CA -1.080 55.016 56.100 -0.007 0.000 0.931 615 R CB 1.412 31.764 30.300 0.087 0.000 1.206 615 R HN 0.670 nan 8.270 nan 0.000 0.474 616 L N 2.773 123.705 121.223 -0.485 0.000 2.525 616 L HA 0.026 4.359 4.340 -0.010 0.000 0.278 616 L C 0.442 177.300 176.870 -0.020 0.000 1.218 616 L CA -0.031 54.411 54.840 -0.663 0.000 0.878 616 L CB -0.256 40.861 42.059 -1.570 0.000 1.127 616 L HN 0.509 nan 8.230 nan 0.000 0.492 617 Y N 1.504 121.859 120.300 0.092 0.000 2.385 617 Y HA 0.209 4.753 4.550 -0.010 0.000 0.346 617 Y C 0.511 176.504 175.900 0.155 0.000 1.270 617 Y CA -1.202 56.975 58.100 0.128 0.000 1.472 617 Y CB 0.216 38.688 38.460 0.020 0.000 1.354 617 Y HN 0.479 nan 8.280 nan 0.000 0.611 618 R N 3.174 123.549 120.500 -0.209 0.000 2.351 618 R HA 0.288 4.622 4.340 -0.010 0.000 0.318 618 R C -2.619 173.627 176.300 -0.089 0.000 1.055 618 R CA -1.650 54.109 56.100 -0.568 0.000 0.968 618 R CB -0.042 29.622 30.300 -1.060 0.000 0.974 618 R HN 0.519 nan 8.270 nan 0.000 0.439 619 P HA 0.012 nan 4.420 nan 0.000 0.269 619 P C -0.286 176.959 177.300 -0.091 0.000 1.209 619 P CA 0.075 63.094 63.100 -0.134 0.000 0.776 619 P CB 0.562 32.080 31.700 -0.303 0.000 0.876 620 H N 0.776 119.861 119.070 0.024 0.000 2.422 620 H HA -0.100 4.449 4.556 -0.010 0.000 0.298 620 H C 1.469 176.807 175.328 0.016 0.000 1.098 620 H CA 1.126 57.175 56.048 0.003 0.000 1.315 620 H CB -0.297 29.462 29.762 -0.004 0.000 1.382 620 H HN 0.304 nan 8.280 nan 0.000 0.523 621 L N -0.003 121.318 121.223 0.165 0.000 2.478 621 L HA 0.093 4.427 4.340 -0.010 0.000 0.223 621 L C 1.052 178.062 176.870 0.233 0.000 1.140 621 L CA -0.292 54.665 54.840 0.195 0.000 0.842 621 L CB 0.074 42.256 42.059 0.205 0.000 0.953 621 L HN 0.168 nan 8.230 nan 0.000 0.452 622 A N 0.503 123.366 122.820 0.072 0.000 2.309 622 A HA 0.401 4.715 4.320 -0.010 0.000 0.290 622 A C 0.728 178.249 177.584 -0.105 0.000 1.206 622 A CA -0.368 51.540 52.037 -0.215 0.000 0.850 622 A CB 0.201 18.973 19.000 -0.380 0.000 1.118 622 A HN 0.301 nan 8.150 nan 0.000 0.523 623 S N 2.323 117.972 115.700 -0.084 0.000 2.587 623 S HA 0.083 4.547 4.470 -0.010 0.000 0.260 623 S C 0.764 175.347 174.600 -0.028 0.000 1.353 623 S CA 0.020 58.200 58.200 -0.033 0.000 0.995 623 S CB 0.476 63.670 63.200 -0.011 0.000 0.912 623 S HN 0.671 nan 8.310 nan 0.000 0.568 624 E N 1.120 121.319 120.200 -0.001 0.000 2.110 624 E HA -0.108 4.236 4.350 -0.010 0.000 0.193 624 E C 1.914 178.532 176.600 0.030 0.000 0.988 624 E CA 1.134 57.553 56.400 0.032 0.000 0.804 624 E CB -0.236 29.475 29.700 0.018 0.000 0.745 624 E HN 0.661 nan 8.360 nan 0.000 0.458 625 K N 0.494 120.893 120.400 -0.002 0.000 2.057 625 K HA -0.063 4.251 4.320 -0.010 0.000 0.206 625 K C 2.293 178.869 176.600 -0.041 0.000 1.050 625 K CA 0.865 57.142 56.287 -0.017 0.000 0.935 625 K CB -0.136 32.358 32.500 -0.010 0.000 0.715 625 K HN -0.038 nan 8.250 nan 0.000 0.439 626 V N 0.772 120.643 119.914 -0.072 0.000 2.295 626 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 626 V C 2.109 178.120 176.094 -0.140 0.000 1.049 626 V CA 1.697 63.903 62.300 -0.157 0.000 1.024 626 V CB -0.560 31.049 31.823 -0.357 0.000 0.648 626 V HN 0.260 nan 8.190 nan 0.000 0.447 627 Y N 1.560 121.732 120.300 -0.213 0.000 2.207 627 Y HA -0.259 4.284 4.550 -0.011 0.000 0.287 627 Y C 2.637 178.463 175.900 -0.123 0.000 1.156 627 Y CA 2.071 60.078 58.100 -0.155 0.000 1.182 627 Y CB -0.763 37.640 38.460 -0.095 0.000 0.979 627 Y HN 0.272 nan 8.280 nan 0.000 0.521 628 T N 1.093 115.561 114.554 -0.143 0.000 2.720 628 T HA -0.218 4.126 4.350 -0.010 0.000 0.268 628 T C 2.038 176.612 174.700 -0.209 0.000 1.037 628 T CA 2.017 64.006 62.100 -0.186 0.000 1.144 628 T CB -0.451 68.363 68.868 -0.090 0.000 0.864 628 T HN 0.349 nan 8.240 nan 0.000 0.444 629 I N 1.802 122.266 120.570 -0.178 0.000 2.142 629 I HA -0.244 3.920 4.170 -0.010 0.000 0.240 629 I C 2.716 178.654 176.117 -0.299 0.000 1.078 629 I CA 1.721 62.923 61.300 -0.163 0.000 1.343 629 I CB -0.526 37.430 38.000 -0.074 0.000 1.046 629 I HN 0.356 nan 8.210 nan 0.000 0.405 630 M N -0.475 118.879 119.600 -0.411 0.000 2.117 630 M HA -0.254 4.220 4.480 -0.010 0.000 0.262 630 M C 2.521 177.994 176.300 -1.377 0.000 1.065 630 M CA 1.989 56.846 55.300 -0.738 0.000 1.114 630 M CB -1.168 31.098 32.600 -0.557 0.000 1.361 630 M HN 0.124 nan 8.290 nan 0.000 0.408 631 Y N 2.482 122.035 120.300 -1.245 0.000 2.224 631 Y HA -0.239 4.305 4.550 -0.010 0.000 0.289 631 Y C 2.909 178.402 175.900 -0.680 0.000 1.146 631 Y CA 2.266 59.725 58.100 -1.069 0.000 1.182 631 Y CB -0.246 37.707 38.460 -0.845 0.000 0.983 631 Y HN 0.598 nan 8.280 nan 0.000 0.524 632 S N -1.726 113.746 115.700 -0.379 0.000 2.442 632 S HA -0.226 4.238 4.470 -0.010 0.000 0.236 632 S C 1.887 176.312 174.600 -0.292 0.000 1.007 632 S CA 1.276 59.346 58.200 -0.218 0.000 0.965 632 S CB -1.417 61.702 63.200 -0.134 0.000 0.773 632 S HN 0.525 nan 8.310 nan 0.000 0.504 633 C N 0.221 119.196 119.300 -0.542 0.000 2.472 633 C HA 0.168 4.622 4.460 -0.010 0.000 0.278 633 C C 1.201 175.962 174.990 -0.380 0.000 1.447 633 C CA -0.469 58.273 59.018 -0.460 0.000 1.773 633 C CB -1.607 25.803 27.740 -0.551 0.000 1.793 633 C HN 0.762 nan 8.230 nan 0.000 0.544 634 W N -0.280 120.696 121.300 -0.541 0.000 2.926 634 W HA 0.302 4.956 4.660 -0.011 0.000 0.419 634 W C 0.855 177.184 176.519 -0.318 0.000 0.993 634 W CA -0.985 55.826 57.345 -0.890 0.000 2.025 634 W CB -1.494 27.156 29.460 -1.349 0.000 1.152 634 W HN 0.375 nan 8.180 nan 0.000 0.659 635 H N 1.808 120.865 119.070 -0.020 0.000 3.001 635 H HA -0.067 4.483 4.556 -0.011 0.000 0.334 635 H C 1.347 176.797 175.328 0.203 0.000 1.034 635 H CA 1.440 57.522 56.048 0.057 0.000 1.420 635 H CB 1.012 30.795 29.762 0.035 0.000 1.405 635 H HN 0.182 nan 8.280 nan 0.000 0.593 636 E N 3.710 124.081 120.200 0.284 0.000 2.097 636 E HA -0.163 4.181 4.350 -0.010 0.000 0.196 636 E C -0.160 176.626 176.600 0.309 0.000 1.000 636 E CA 1.163 57.732 56.400 0.282 0.000 0.804 636 E CB 0.189 29.977 29.700 0.146 0.000 0.740 636 E HN 0.498 nan 8.360 nan 0.000 0.454 637 K N 0.057 120.722 120.400 0.441 0.000 2.285 637 K HA 0.239 4.552 4.320 -0.010 0.000 0.286 637 K C 0.517 177.171 176.600 0.091 0.000 1.072 637 K CA 0.034 56.425 56.287 0.174 0.000 0.913 637 K CB 1.574 34.110 32.500 0.060 0.000 1.067 637 K HN 0.094 nan 8.250 nan 0.000 0.479 638 A N 3.880 126.750 122.820 0.083 0.000 1.917 638 A HA -0.244 4.070 4.320 -0.010 0.000 0.219 638 A C 1.633 179.221 177.584 0.007 0.000 1.182 638 A CA 2.088 54.166 52.037 0.068 0.000 0.633 638 A CB -0.396 18.637 19.000 0.055 0.000 0.819 638 A HN 0.944 nan 8.150 nan 0.000 0.448 639 D N -0.380 120.006 120.400 -0.025 0.000 2.309 639 D HA -0.153 4.481 4.640 -0.010 0.000 0.212 639 D C 1.010 177.246 176.300 -0.107 0.000 0.968 639 D CA 1.081 55.050 54.000 -0.052 0.000 0.882 639 D CB -0.417 40.357 40.800 -0.043 0.000 0.918 639 D HN 0.506 nan 8.370 nan 0.000 0.503 640 E N 0.444 120.524 120.200 -0.199 0.000 2.478 640 E HA 0.079 4.423 4.350 -0.010 0.000 0.194 640 E C 0.525 176.996 176.600 -0.216 0.000 1.045 640 E CA -0.054 56.141 56.400 -0.341 0.000 0.868 640 E CB 0.354 29.490 29.700 -0.939 0.000 0.885 640 E HN 0.399 nan 8.360 nan 0.000 0.505 641 R N 2.092 122.530 120.500 -0.102 0.000 2.539 641 R HA 0.174 4.508 4.340 -0.010 0.000 0.275 641 R C -2.025 174.219 176.300 -0.092 0.000 1.077 641 R CA -1.407 54.661 56.100 -0.053 0.000 1.097 641 R CB 0.085 30.391 30.300 0.009 0.000 1.018 641 R HN -0.024 nan 8.270 nan 0.000 0.483 642 P HA 0.015 nan 4.420 nan 0.000 0.277 642 P C -0.375 176.807 177.300 -0.196 0.000 1.276 642 P CA -0.305 62.714 63.100 -0.135 0.000 0.788 642 P CB 0.458 32.076 31.700 -0.136 0.000 1.114 643 T N -3.453 110.997 114.554 -0.173 0.000 2.897 643 T HA 0.344 4.688 4.350 -0.010 0.000 0.278 643 T C 1.021 175.559 174.700 -0.270 0.000 0.981 643 T CA -0.351 61.627 62.100 -0.203 0.000 0.973 643 T CB 0.050 68.879 68.868 -0.066 0.000 1.092 643 T HN 0.079 nan 8.240 nan 0.000 0.543 644 F N 0.118 120.007 119.950 -0.102 0.000 2.293 644 F HA 0.172 4.693 4.527 -0.010 0.000 0.300 644 F C 2.579 178.307 175.800 -0.121 0.000 1.086 644 F CA 0.886 58.783 58.000 -0.172 0.000 1.375 644 F CB -0.439 38.447 39.000 -0.190 0.000 1.045 644 F HN 0.599 nan 8.300 nan 0.000 0.516 645 K N 0.724 121.174 120.400 0.084 0.000 2.026 645 K HA -0.169 4.145 4.320 -0.010 0.000 0.208 645 K C 2.043 178.651 176.600 0.013 0.000 1.048 645 K CA 1.521 57.835 56.287 0.045 0.000 0.929 645 K CB -0.311 32.210 32.500 0.036 0.000 0.713 645 K HN 0.205 nan 8.250 nan 0.000 0.439 646 I N 0.962 121.522 120.570 -0.017 0.000 2.179 646 I HA -0.302 3.862 4.170 -0.010 0.000 0.242 646 I C 2.145 178.244 176.117 -0.030 0.000 1.088 646 I CA 1.074 62.356 61.300 -0.029 0.000 1.357 646 I CB -0.182 37.788 38.000 -0.050 0.000 1.051 646 I HN 0.168 nan 8.210 nan 0.000 0.409 647 L N -0.186 121.002 121.223 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