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 3piz_1_A DATA FIRST_RESID 391 DATA SEQUENCE GYGSWEIDPK DLTFLKELGT XXXGVVKYGK WRGQYDVAIK MIXXXXXSED DATA SEQUENCE EFIEEAKVMM NLSHEKLVQL YGVCTKQRPI FIITEYMANG CLLNYLREMR DATA SEQUENCE HRFQTQQLLE MCKDVCEAME YLESKQFLHR DLAARNCLVN DQGVVKVSDF DATA SEQUENCE GLXXXXXXXX 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 3.956 3.960 -0.007 0.000 0.244 391 G C 0.000 174.785 174.900 -0.191 0.000 0.946 391 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 392 Y N 1.429 121.795 120.300 0.110 0.000 2.495 392 Y HA 0.357 4.902 4.550 -0.008 0.000 0.293 392 Y C 2.037 178.068 175.900 0.219 0.000 1.186 392 Y CA 0.839 59.036 58.100 0.163 0.000 1.266 392 Y CB 0.263 38.825 38.460 0.171 0.000 1.101 392 Y HN 1.286 nan 8.280 nan 0.000 0.517 393 G N 0.938 109.872 108.800 0.224 0.000 2.611 393 G HA2 -0.454 3.502 3.960 -0.007 0.000 0.301 393 G HA3 -0.454 3.502 3.960 -0.007 0.000 0.301 393 G C 1.389 176.366 174.900 0.127 0.000 1.233 393 G CA 0.784 45.974 45.100 0.149 0.000 0.993 393 G HN 0.570 nan 8.290 nan 0.000 0.553 394 S N -0.599 115.108 115.700 0.012 0.000 2.547 394 S HA -0.034 4.432 4.470 -0.007 0.000 0.235 394 S C 1.724 176.236 174.600 -0.148 0.000 0.980 394 S CA 1.716 59.848 58.200 -0.114 0.000 0.941 394 S CB -0.389 62.662 63.200 -0.248 0.000 0.763 394 S HN 0.638 nan 8.310 nan 0.000 0.532 395 W N 1.627 122.971 121.300 0.073 0.000 2.800 395 W HA 0.317 4.974 4.660 -0.006 0.000 0.249 395 W C 0.928 177.502 176.519 0.092 0.000 1.294 395 W CA -0.460 56.922 57.345 0.061 0.000 1.402 395 W CB 0.065 29.557 29.460 0.054 0.000 1.126 395 W HN 0.161 nan 8.180 nan 0.000 0.652 396 E N 1.377 121.765 120.200 0.313 0.000 2.265 396 E HA 0.103 4.449 4.350 -0.007 0.000 0.272 396 E C -0.201 176.543 176.600 0.241 0.000 1.067 396 E CA 0.213 56.775 56.400 0.270 0.000 0.900 396 E CB 0.377 30.221 29.700 0.241 0.000 1.017 396 E HN 0.120 nan 8.360 nan 0.000 0.431 397 I N 2.476 123.211 120.570 0.274 0.000 2.428 397 I HA 0.040 4.206 4.170 -0.007 0.000 0.296 397 I C 0.653 176.934 176.117 0.273 0.000 0.985 397 I CA -0.601 60.899 61.300 0.334 0.000 1.260 397 I CB 1.163 39.413 38.000 0.415 0.000 1.389 397 I HN 0.233 nan 8.210 nan 0.000 0.484 398 D N 8.653 129.193 120.400 0.233 0.000 2.339 398 D HA 0.109 4.744 4.640 -0.007 0.000 0.256 398 D C -1.502 174.866 176.300 0.114 0.000 1.214 398 D CA -1.921 52.161 54.000 0.137 0.000 0.877 398 D CB 1.492 42.328 40.800 0.061 0.000 1.111 398 D HN 0.239 nan 8.370 nan 0.000 0.478 399 P HA -0.143 nan 4.420 nan 0.000 0.221 399 P C 0.738 178.097 177.300 0.097 0.000 1.145 399 P CA 0.724 63.955 63.100 0.219 0.000 0.795 399 P CB 0.435 32.345 31.700 0.349 0.000 0.775 400 K N -0.245 120.177 120.400 0.038 0.000 2.486 400 K HA 0.000 4.316 4.320 -0.007 0.000 0.194 400 K C 1.147 177.668 176.600 -0.132 0.000 1.033 400 K CA 0.537 56.813 56.287 -0.017 0.000 1.004 400 K CB -0.548 31.949 32.500 -0.005 0.000 0.798 400 K HN 0.183 nan 8.250 nan 0.000 0.495 401 D N 0.446 120.702 120.400 -0.240 0.000 2.355 401 D HA 0.033 4.669 4.640 -0.007 0.000 0.218 401 D C 0.314 176.316 176.300 -0.496 0.000 1.004 401 D CA 0.241 53.937 54.000 -0.507 0.000 0.880 401 D CB 0.299 40.527 40.800 -0.953 0.000 0.911 401 D HN 0.118 nan 8.370 nan 0.000 0.528 402 L N 0.396 121.428 121.223 -0.318 0.000 2.312 402 L HA 0.296 4.632 4.340 -0.007 0.000 0.281 402 L C 0.154 176.838 176.870 -0.310 0.000 1.070 402 L CA -0.124 54.494 54.840 -0.369 0.000 0.805 402 L CB 1.675 43.421 42.059 -0.522 0.000 1.174 402 L HN -0.313 nan 8.230 nan 0.000 0.434 403 T N 2.560 116.905 114.554 -0.349 0.000 2.912 403 T HA 0.422 4.768 4.350 -0.007 0.000 0.326 403 T C -0.305 174.218 174.700 -0.295 0.000 1.080 403 T CA -0.416 61.554 62.100 -0.216 0.000 1.000 403 T CB -0.003 68.764 68.868 -0.168 0.000 1.008 403 T HN 0.080 nan 8.240 nan 0.000 0.473 404 F N 2.719 122.563 119.950 -0.177 0.000 2.538 404 F HA 0.238 4.762 4.527 -0.005 0.000 0.371 404 F C 1.308 177.016 175.800 -0.153 0.000 1.087 404 F CA -0.337 57.555 58.000 -0.180 0.000 1.250 404 F CB 0.519 39.441 39.000 -0.131 0.000 1.110 404 F HN 0.452 nan 8.300 nan 0.000 0.570 405 L N 1.734 122.932 121.223 -0.040 0.000 2.586 405 L HA 0.285 4.621 4.340 -0.007 0.000 0.204 405 L C 0.165 177.096 176.870 0.100 0.000 1.053 405 L CA 0.214 55.044 54.840 -0.017 0.000 0.856 405 L CB 0.204 42.180 42.059 -0.139 0.000 1.192 405 L HN 0.396 nan 8.230 nan 0.000 0.484 406 K N 0.654 121.152 120.400 0.163 0.000 2.502 406 K HA 0.367 4.683 4.320 -0.007 0.000 0.257 406 K C -1.264 175.448 176.600 0.188 0.000 0.938 406 K CA -0.580 55.821 56.287 0.191 0.000 0.819 406 K CB 3.108 35.751 32.500 0.238 0.000 1.333 406 K HN -0.125 nan 8.250 nan 0.000 0.434 407 E N 1.754 122.040 120.200 0.145 0.000 2.266 407 E HA 0.232 4.578 4.350 -0.007 0.000 0.277 407 E C -0.048 176.634 176.600 0.136 0.000 1.018 407 E CA -0.157 56.324 56.400 0.135 0.000 0.840 407 E CB 0.736 30.494 29.700 0.097 0.000 1.082 407 E HN 0.477 nan 8.360 nan 0.000 0.395 408 L N 2.284 123.590 121.223 0.139 0.000 2.840 408 L HA 0.498 4.834 4.340 -0.007 0.000 0.249 408 L C 0.726 177.656 176.870 0.099 0.000 1.119 408 L CA 0.092 55.010 54.840 0.130 0.000 0.930 408 L CB 0.959 43.116 42.059 0.164 0.000 1.295 408 L HN 0.667 nan 8.230 nan 0.000 0.534 409 G N -0.984 107.872 108.800 0.094 0.000 2.320 409 G HA2 0.375 4.330 3.960 -0.007 0.000 0.297 409 G HA3 0.375 4.330 3.960 -0.007 0.000 0.297 409 G C -1.540 173.406 174.900 0.077 0.000 1.344 409 G CA 0.198 45.344 45.100 0.078 0.000 0.851 409 G HN -0.185 nan 8.290 nan 0.000 0.567 415 V N 1.172 121.155 119.914 0.115 0.000 2.439 415 V HA 0.633 4.749 4.120 -0.007 0.000 0.282 415 V C -0.149 176.042 176.094 0.161 0.000 1.039 415 V CA -0.566 61.805 62.300 0.118 0.000 0.913 415 V CB 1.233 33.115 31.823 0.099 0.000 0.983 415 V HN 0.490 nan 8.190 nan 0.000 0.460 416 V N 5.670 125.670 119.914 0.143 0.000 2.448 416 V HA 0.536 4.652 4.120 -0.007 0.000 0.295 416 V C -0.040 176.153 176.094 0.166 0.000 1.025 416 V CA -0.715 61.678 62.300 0.154 0.000 0.859 416 V CB 1.610 33.509 31.823 0.127 0.000 0.988 416 V HN 0.885 nan 8.190 nan 0.000 0.431 417 K N 3.172 123.684 120.400 0.188 0.000 2.443 417 K HA 0.545 4.861 4.320 -0.007 0.000 0.251 417 K C -1.574 175.144 176.600 0.196 0.000 0.972 417 K CA -0.944 55.465 56.287 0.204 0.000 0.833 417 K CB 2.968 35.625 32.500 0.262 0.000 1.317 417 K HN 0.613 nan 8.250 nan 0.000 0.441 418 Y N 0.086 120.421 120.300 0.057 0.000 2.334 418 Y HA 0.609 5.154 4.550 -0.008 0.000 0.328 418 Y C -0.136 175.681 175.900 -0.138 0.000 1.130 418 Y CA -0.002 58.053 58.100 -0.075 0.000 1.163 418 Y CB 1.475 39.841 38.460 -0.158 0.000 1.207 418 Y HN 0.713 nan 8.280 nan 0.000 0.471 419 G N 4.350 112.526 108.800 -1.041 0.000 2.706 419 G HA2 0.446 4.402 3.960 -0.007 0.000 0.307 419 G HA3 0.446 4.402 3.960 -0.007 0.000 0.307 419 G C -1.913 172.493 174.900 -0.824 0.000 1.307 419 G CA -1.237 43.276 45.100 -0.979 0.000 0.790 419 G HN 0.524 nan 8.290 nan 0.000 0.503 420 K N -0.621 119.491 120.400 -0.481 0.000 2.318 420 K HA 0.364 4.680 4.320 -0.007 0.000 0.249 420 K C -1.801 174.755 176.600 -0.073 0.000 0.942 420 K CA -0.642 55.521 56.287 -0.207 0.000 0.808 420 K CB 3.075 35.473 32.500 -0.170 0.000 1.189 420 K HN 0.509 nan 8.250 nan 0.000 0.428 421 W N 3.303 124.568 121.300 -0.058 0.000 2.349 421 W HA 0.248 4.903 4.660 -0.008 0.000 0.309 421 W C 0.216 176.739 176.519 0.008 0.000 1.083 421 W CA -0.204 57.151 57.345 0.017 0.000 1.224 421 W CB 0.727 30.290 29.460 0.170 0.000 1.256 421 W HN 0.686 nan 8.180 nan 0.000 0.461 422 R N 4.749 124.951 120.500 -0.496 0.000 3.387 422 R HA -0.242 4.094 4.340 -0.007 0.000 0.254 422 R C 1.257 177.437 176.300 -0.200 0.000 1.006 422 R CA 1.145 56.991 56.100 -0.425 0.000 0.677 422 R CB -1.455 28.536 30.300 -0.514 0.000 1.063 422 R HN 1.229 nan 8.270 nan 0.000 0.453 423 G N -0.730 107.967 108.800 -0.172 0.000 2.200 423 G HA2 -0.412 3.544 3.960 -0.007 0.000 0.268 423 G HA3 -0.412 3.544 3.960 -0.007 0.000 0.268 423 G C 0.437 175.242 174.900 -0.157 0.000 0.986 423 G CA 1.116 46.130 45.100 -0.142 0.000 0.677 423 G HN 0.601 nan 8.290 nan 0.000 0.532 424 Q N -1.832 117.830 119.800 -0.231 0.000 2.619 424 Q HA 0.298 4.634 4.340 -0.007 0.000 0.230 424 Q C -0.090 175.676 176.000 -0.390 0.000 0.871 424 Q CA 0.053 55.583 55.803 -0.456 0.000 0.934 424 Q CB 0.690 28.873 28.738 -0.925 0.000 1.183 424 Q HN 0.531 nan 8.270 nan 0.000 0.631 425 Y N 1.651 122.049 120.300 0.165 0.000 2.341 425 Y HA 0.320 4.865 4.550 -0.007 0.000 0.337 425 Y C -0.601 175.398 175.900 0.165 0.000 1.014 425 Y CA -1.519 56.681 58.100 0.168 0.000 1.111 425 Y CB 0.958 39.514 38.460 0.160 0.000 1.194 425 Y HN -0.041 nan 8.280 nan 0.000 0.462 426 D N 3.004 123.592 120.400 0.313 0.000 2.424 426 D HA 0.326 4.962 4.640 -0.007 0.000 0.244 426 D C -0.190 176.285 176.300 0.293 0.000 1.134 426 D CA 0.328 54.481 54.000 0.254 0.000 0.881 426 D CB 1.425 42.415 40.800 0.317 0.000 1.191 426 D HN 0.433 nan 8.370 nan 0.000 0.445 427 V N -1.717 118.287 119.914 0.150 0.000 3.078 427 V HA 0.871 4.987 4.120 -0.007 0.000 0.311 427 V C -0.685 175.506 176.094 0.161 0.000 1.138 427 V CA -1.208 61.172 62.300 0.133 0.000 1.007 427 V CB 1.739 33.627 31.823 0.108 0.000 1.045 427 V HN 0.556 nan 8.190 nan 0.000 0.432 428 A N 2.935 125.858 122.820 0.171 0.000 2.312 428 A HA 0.931 5.247 4.320 -0.007 0.000 0.326 428 A C -0.586 177.032 177.584 0.057 0.000 1.172 428 A CA -0.717 51.433 52.037 0.187 0.000 0.821 428 A CB 0.692 19.815 19.000 0.204 0.000 1.166 428 A HN 0.944 nan 8.150 nan 0.000 0.493 429 I N 1.730 122.336 120.570 0.059 0.000 2.418 429 I HA 0.331 4.497 4.170 -0.007 0.000 0.287 429 I C 0.008 176.221 176.117 0.160 0.000 1.008 429 I CA -0.367 60.964 61.300 0.051 0.000 1.104 429 I CB 1.930 39.870 38.000 -0.101 0.000 1.264 429 I HN 0.626 nan 8.210 nan 0.000 0.438 430 K N 7.844 128.370 120.400 0.211 0.000 2.240 430 K HA 0.607 4.923 4.320 -0.007 0.000 0.271 430 K C -0.939 175.955 176.600 0.489 0.000 1.018 430 K CA -0.507 55.956 56.287 0.292 0.000 0.874 430 K CB 0.971 33.599 32.500 0.212 0.000 1.098 430 K HN 0.601 nan 8.250 nan 0.000 0.458 431 M N 4.847 124.692 119.600 0.409 0.000 2.423 431 M HA 0.337 4.813 4.480 -0.007 0.000 0.335 431 M C 0.464 176.765 176.300 0.001 0.000 1.177 431 M CA -0.834 54.657 55.300 0.318 0.000 1.038 431 M CB 1.566 34.346 32.600 0.300 0.000 1.641 431 M HN 0.606 nan 8.290 nan 0.000 0.455 439 E N 0.896 121.110 120.200 0.023 0.000 2.072 439 E HA -0.113 4.233 4.350 -0.007 0.000 0.190 439 E C 0.807 177.476 176.600 0.115 0.000 0.982 439 E CA 1.334 57.758 56.400 0.041 0.000 0.803 439 E CB -0.073 29.630 29.700 0.005 0.000 0.755 439 E HN 0.600 nan 8.360 nan 0.000 0.453 440 D N 0.203 120.652 120.400 0.082 0.000 2.183 440 D HA -0.147 4.489 4.640 -0.007 0.000 0.203 440 D C 1.655 178.003 176.300 0.080 0.000 0.969 440 D CA 1.195 55.243 54.000 0.079 0.000 0.842 440 D CB 0.081 40.912 40.800 0.052 0.000 0.957 440 D HN 0.479 nan 8.370 nan 0.000 0.484 441 E N -1.006 119.244 120.200 0.082 0.000 2.318 441 E HA -0.076 4.270 4.350 -0.007 0.000 0.193 441 E C 1.981 178.624 176.600 0.071 0.000 0.998 441 E CA -0.009 56.425 56.400 0.057 0.000 0.859 441 E CB -0.604 29.121 29.700 0.042 0.000 0.812 441 E HN 0.239 nan 8.360 nan 0.000 0.492 442 F N 1.707 121.640 119.950 -0.028 0.000 2.134 442 F HA -0.085 4.443 4.527 0.002 0.000 0.299 442 F C 1.950 177.715 175.800 -0.057 0.000 1.097 442 F CA 1.026 59.003 58.000 -0.038 0.000 1.264 442 F CB -0.005 38.978 39.000 -0.027 0.000 1.001 442 F HN 0.026 nan 8.300 nan 0.000 0.479 443 I N 0.585 121.162 120.570 0.012 0.000 2.830 443 I HA -0.133 4.033 4.170 -0.007 0.000 0.263 443 I C 2.079 178.086 176.117 -0.184 0.000 1.230 443 I CA 0.909 62.136 61.300 -0.121 0.000 1.480 443 I CB -0.675 37.347 38.000 0.037 0.000 1.095 443 I HN 0.104 nan 8.210 nan 0.000 0.455 444 E N 0.418 120.543 120.200 -0.126 0.000 2.085 444 E HA -0.312 4.034 4.350 -0.007 0.000 0.194 444 E C 1.987 178.471 176.600 -0.194 0.000 0.994 444 E CA 1.376 57.706 56.400 -0.117 0.000 0.801 444 E CB -0.216 29.442 29.700 -0.069 0.000 0.743 444 E HN 0.638 nan 8.360 nan 0.000 0.453 445 E N 0.343 120.379 120.200 -0.273 0.000 2.086 445 E HA -0.244 4.102 4.350 -0.007 0.000 0.200 445 E C 1.951 178.317 176.600 -0.389 0.000 1.012 445 E CA 1.475 57.667 56.400 -0.347 0.000 0.812 445 E CB -0.074 29.375 29.700 -0.418 0.000 0.743 445 E HN 0.201 nan 8.360 nan 0.000 0.453 446 A N 0.978 123.552 122.820 -0.410 0.000 1.898 446 A HA -0.188 4.128 4.320 -0.007 0.000 0.216 446 A C 2.033 179.360 177.584 -0.429 0.000 1.181 446 A CA 1.597 53.373 52.037 -0.435 0.000 0.620 446 A CB -0.353 18.379 19.000 -0.447 0.000 0.819 446 A HN 0.163 nan 8.150 nan 0.000 0.442 447 K N -0.369 119.838 120.400 -0.322 0.000 2.032 447 K HA -0.101 4.215 4.320 -0.007 0.000 0.209 447 K C 1.893 178.375 176.600 -0.197 0.000 1.048 447 K CA 1.511 57.667 56.287 -0.218 0.000 0.927 447 K CB -0.456 31.994 32.500 -0.083 0.000 0.712 447 K HN 0.319 nan 8.250 nan 0.000 0.441 448 V N 1.669 121.474 119.914 -0.182 0.000 2.343 448 V HA -0.250 3.865 4.120 -0.007 0.000 0.247 448 V C 2.208 178.179 176.094 -0.205 0.000 1.051 448 V CA 1.709 63.918 62.300 -0.151 0.000 1.036 448 V CB -0.388 31.374 31.823 -0.101 0.000 0.654 448 V HN 0.364 nan 8.190 nan 0.000 0.451 449 M N -1.436 117.986 119.600 -0.296 0.000 2.476 449 M HA -0.067 4.409 4.480 -0.007 0.000 0.262 449 M C 2.063 178.150 176.300 -0.356 0.000 1.079 449 M CA 1.426 56.563 55.300 -0.272 0.000 1.104 449 M CB -0.301 32.072 32.600 -0.379 0.000 1.409 449 M HN 0.289 nan 8.290 nan 0.000 0.467 450 M N -0.094 119.199 119.600 -0.512 0.000 2.374 450 M HA -0.121 4.354 4.480 -0.007 0.000 0.264 450 M C 0.958 177.168 176.300 -0.149 0.000 1.067 450 M CA 1.028 55.930 55.300 -0.662 0.000 1.103 450 M CB -0.162 32.007 32.600 -0.719 0.000 1.402 450 M HN 0.233 nan 8.290 nan 0.000 0.444 451 N N -0.249 118.396 118.700 -0.092 0.000 2.205 451 N HA 0.270 5.006 4.740 -0.007 0.000 0.201 451 N C -0.376 175.156 175.510 0.037 0.000 1.128 451 N CA 0.356 53.409 53.050 0.004 0.000 0.867 451 N CB 1.021 39.497 38.487 -0.018 0.000 0.996 451 N HN 0.274 nan 8.380 nan 0.000 0.503 452 L N 0.286 121.536 121.223 0.045 0.000 2.376 452 L HA 0.427 4.763 4.340 -0.007 0.000 0.275 452 L C -0.455 176.501 176.870 0.144 0.000 0.987 452 L CA -0.426 54.499 54.840 0.141 0.000 0.828 452 L CB 2.230 44.306 42.059 0.028 0.000 1.249 452 L HN -0.223 nan 8.230 nan 0.000 0.409 453 S N 2.579 118.346 115.700 0.112 0.000 2.677 453 S HA 0.562 5.027 4.470 -0.007 0.000 0.283 453 S C -1.518 172.849 174.600 -0.389 0.000 1.159 453 S CA -0.431 57.736 58.200 -0.054 0.000 1.001 453 S CB 0.875 64.100 63.200 0.042 0.000 1.032 453 S HN 0.704 nan 8.310 nan 0.000 0.487 454 H N 3.233 122.018 119.070 -0.474 0.000 3.079 454 H HA 0.251 4.803 4.556 -0.007 0.000 0.356 454 H C 0.368 175.524 175.328 -0.288 0.000 1.221 454 H CA -0.522 55.184 56.048 -0.569 0.000 1.185 454 H CB 1.884 31.099 29.762 -0.911 0.000 1.882 454 H HN 0.733 nan 8.280 nan 0.000 0.543 455 E N 2.376 122.203 120.200 -0.622 0.000 2.333 455 E HA -0.106 4.240 4.350 -0.007 0.000 0.198 455 E C 0.122 176.661 176.600 -0.102 0.000 1.007 455 E CA 0.818 57.032 56.400 -0.309 0.000 0.845 455 E CB 0.192 29.700 29.700 -0.320 0.000 0.766 455 E HN 0.295 nan 8.360 nan 0.000 0.507 456 K N 0.462 120.930 120.400 0.115 0.000 2.514 456 K HA 0.292 4.608 4.320 -0.007 0.000 0.207 456 K C -0.250 176.366 176.600 0.027 0.000 1.035 456 K CA -0.421 55.923 56.287 0.094 0.000 1.113 456 K CB 0.398 32.965 32.500 0.111 0.000 0.846 456 K HN 0.057 nan 8.250 nan 0.000 0.491 457 L N 0.780 122.006 121.223 0.004 0.000 2.362 457 L HA 0.294 4.630 4.340 -0.007 0.000 0.275 457 L C -0.508 176.391 176.870 0.049 0.000 0.998 457 L CA -0.855 53.950 54.840 -0.059 0.000 0.820 457 L CB 2.033 43.957 42.059 -0.225 0.000 1.270 457 L HN -0.202 nan 8.230 nan 0.000 0.415 458 V N 3.863 123.866 119.914 0.147 0.000 2.509 458 V HA 0.010 4.126 4.120 -0.007 0.000 0.297 458 V C 0.294 176.449 176.094 0.102 0.000 1.014 458 V CA 0.016 62.374 62.300 0.097 0.000 1.127 458 V CB 0.585 32.456 31.823 0.081 0.000 0.925 458 V HN 0.790 nan 8.190 nan 0.000 0.480 459 Q N 4.490 124.303 119.800 0.020 0.000 2.296 459 Q HA 0.396 4.731 4.340 -0.007 0.000 0.257 459 Q C -0.720 175.288 176.000 0.012 0.000 0.942 459 Q CA -0.459 55.384 55.803 0.067 0.000 0.939 459 Q CB 1.334 30.157 28.738 0.142 0.000 1.198 459 Q HN 0.669 nan 8.270 nan 0.000 0.429 460 L N 5.096 126.351 121.223 0.054 0.000 2.499 460 L HA 0.006 4.342 4.340 -0.007 0.000 0.273 460 L C -0.403 176.725 176.870 0.431 0.000 1.195 460 L CA 1.132 56.000 54.840 0.047 0.000 0.882 460 L CB 0.167 42.098 42.059 -0.213 0.000 1.133 460 L HN 0.901 nan 8.230 nan 0.000 0.483 461 Y N 3.727 124.097 120.300 0.117 0.000 2.396 461 Y HA 0.366 4.912 4.550 -0.006 0.000 0.292 461 Y C 1.405 177.426 175.900 0.200 0.000 1.128 461 Y CA -0.308 57.835 58.100 0.073 0.000 1.194 461 Y CB 0.773 39.165 38.460 -0.115 0.000 1.124 461 Y HN 0.748 nan 8.280 nan 0.000 0.543 462 G N -0.234 108.792 108.800 0.375 0.000 2.321 462 G HA2 0.386 4.341 3.960 -0.007 0.000 0.296 462 G HA3 0.386 4.341 3.960 -0.007 0.000 0.296 462 G C -1.996 173.027 174.900 0.204 0.000 1.287 462 G CA -0.251 45.073 45.100 0.373 0.000 0.846 462 G HN 0.041 nan 8.290 nan 0.000 0.508 463 V N -3.603 116.428 119.914 0.195 0.000 3.007 463 V HA 0.770 4.885 4.120 -0.007 0.000 0.311 463 V C -0.497 175.724 176.094 0.211 0.000 1.120 463 V CA -1.119 61.257 62.300 0.126 0.000 0.980 463 V CB 1.387 33.158 31.823 -0.087 0.000 1.033 463 V HN 1.198 nan 8.190 nan 0.000 0.429 464 C N 2.896 122.343 119.300 0.246 0.000 2.294 464 C HA 0.678 5.133 4.460 -0.007 0.000 0.319 464 C C 1.401 176.473 174.990 0.136 0.000 1.164 464 C CA 0.379 59.542 59.018 0.243 0.000 1.497 464 C CB 0.068 28.049 27.740 0.401 0.000 2.061 464 C HN 1.111 nan 8.230 nan 0.000 0.438 465 T N -1.855 112.787 114.554 0.146 0.000 3.003 465 T HA 0.125 4.471 4.350 -0.007 0.000 0.261 465 T C 0.889 175.647 174.700 0.096 0.000 1.003 465 T CA 0.022 62.203 62.100 0.134 0.000 0.917 465 T CB -0.089 68.930 68.868 0.253 0.000 1.084 465 T HN 0.565 nan 8.240 nan 0.000 0.522 466 K N 1.099 121.553 120.400 0.089 0.000 2.437 466 K HA 0.276 4.592 4.320 -0.007 0.000 0.198 466 K C 0.504 177.119 176.600 0.026 0.000 1.024 466 K CA -0.030 56.295 56.287 0.062 0.000 1.148 466 K CB 0.341 32.887 32.500 0.076 0.000 0.860 466 K HN 0.443 nan 8.250 nan 0.000 0.515 467 Q N 0.925 120.718 119.800 -0.011 0.000 2.359 467 Q HA 0.253 4.589 4.340 -0.007 0.000 0.274 467 Q C -1.286 174.632 176.000 -0.135 0.000 1.074 467 Q CA -0.929 54.838 55.803 -0.060 0.000 0.810 467 Q CB 1.497 30.203 28.738 -0.053 0.000 1.342 467 Q HN -0.013 nan 8.270 nan 0.000 0.427 468 R N 3.463 123.888 120.500 -0.125 0.000 2.294 468 R HA 0.473 4.809 4.340 -0.007 0.000 0.319 468 R C -2.147 174.041 176.300 -0.187 0.000 0.984 468 R CA -1.558 54.448 56.100 -0.157 0.000 0.861 468 R CB 0.899 31.138 30.300 -0.101 0.000 1.104 468 R HN 0.585 nan 8.270 nan 0.000 0.451 469 P HA 0.334 nan 4.420 nan 0.000 0.278 469 P C -0.275 176.705 177.300 -0.534 0.000 1.258 469 P CA -0.644 62.255 63.100 -0.335 0.000 0.811 469 P CB 0.752 32.284 31.700 -0.280 0.000 1.063 470 I N 0.744 121.071 120.570 -0.405 0.000 2.428 470 I HA 0.171 4.337 4.170 -0.007 0.000 0.289 470 I C 0.211 176.241 176.117 -0.145 0.000 1.019 470 I CA 0.009 61.144 61.300 -0.275 0.000 1.351 470 I CB -0.185 37.799 38.000 -0.026 0.000 1.412 470 I HN 0.110 nan 8.210 nan 0.000 0.513 471 F N 6.132 126.207 119.950 0.209 0.000 2.450 471 F HA 0.575 5.099 4.527 -0.005 0.000 0.332 471 F C 0.200 176.136 175.800 0.227 0.000 1.093 471 F CA -0.952 57.196 58.000 0.247 0.000 1.003 471 F CB 0.763 39.892 39.000 0.216 0.000 1.151 471 F HN 0.118 nan 8.300 nan 0.000 0.474 472 I N 4.088 124.900 120.570 0.403 0.000 2.404 472 I HA 0.413 4.579 4.170 -0.007 0.000 0.293 472 I C -0.956 175.236 176.117 0.124 0.000 0.992 472 I CA -0.643 60.742 61.300 0.143 0.000 1.149 472 I CB 1.618 39.570 38.000 -0.079 0.000 1.315 472 I HN 0.307 nan 8.210 nan 0.000 0.446 473 I N 5.407 126.031 120.570 0.090 0.000 2.433 473 I HA 0.498 4.664 4.170 -0.007 0.000 0.292 473 I C 0.324 176.424 176.117 -0.027 0.000 1.001 473 I CA -0.040 61.298 61.300 0.063 0.000 1.119 473 I CB 2.010 40.100 38.000 0.150 0.000 1.289 473 I HN 0.638 nan 8.210 nan 0.000 0.438 474 T N 0.987 115.442 114.554 -0.165 0.000 2.838 474 T HA 0.569 4.915 4.350 -0.007 0.000 0.292 474 T C -0.514 173.711 174.700 -0.792 0.000 1.113 474 T CA -1.060 60.785 62.100 -0.424 0.000 1.008 474 T CB 1.325 70.043 68.868 -0.250 0.000 1.259 474 T HN 0.647 nan 8.240 nan 0.000 0.520 475 E N 0.476 119.997 120.200 -1.131 0.000 2.467 475 E HA 0.054 4.400 4.350 -0.007 0.000 0.264 475 E C -1.174 175.320 176.600 -0.177 0.000 1.020 475 E CA -0.632 55.345 56.400 -0.704 0.000 0.945 475 E CB 0.164 29.666 29.700 -0.330 0.000 0.942 475 E HN 0.619 nan 8.360 nan 0.000 0.449 476 Y N 3.536 123.769 120.300 -0.111 0.000 2.313 476 Y HA 0.234 4.779 4.550 -0.008 0.000 0.332 476 Y C -0.508 175.377 175.900 -0.026 0.000 1.071 476 Y CA -1.125 56.969 58.100 -0.011 0.000 1.169 476 Y CB 1.139 39.670 38.460 0.118 0.000 1.192 476 Y HN 0.481 nan 8.280 nan 0.000 0.487 477 M N 7.203 126.410 119.600 -0.655 0.000 2.131 477 M HA 0.324 4.800 4.480 -0.007 0.000 0.345 477 M C 0.900 176.734 176.300 -0.777 0.000 1.060 477 M CA -0.373 54.603 55.300 -0.539 0.000 1.011 477 M CB 0.425 32.834 32.600 -0.317 0.000 1.328 477 M HN 0.924 nan 8.290 nan 0.000 0.396 478 A N 2.837 125.239 122.820 -0.697 0.000 1.948 478 A HA -0.142 4.174 4.320 -0.007 0.000 0.220 478 A C 1.561 178.989 177.584 -0.260 0.000 1.177 478 A CA 1.677 53.423 52.037 -0.485 0.000 0.636 478 A CB -0.282 18.662 19.000 -0.093 0.000 0.815 478 A HN 0.744 nan 8.150 nan 0.000 0.449 479 N N -0.280 118.281 118.700 -0.232 0.000 2.370 479 N HA 0.226 4.962 4.740 -0.007 0.000 0.198 479 N C 1.167 176.590 175.510 -0.145 0.000 1.156 479 N CA 0.944 53.908 53.050 -0.144 0.000 0.839 479 N CB 0.087 38.424 38.487 -0.249 0.000 0.989 479 N HN 0.629 nan 8.380 nan 0.000 0.468 480 G N 1.081 109.764 108.800 -0.196 0.000 2.566 480 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.280 480 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.280 480 G C 0.133 174.970 174.900 -0.106 0.000 1.225 480 G CA 0.134 45.157 45.100 -0.128 0.000 0.966 480 G HN 0.453 nan 8.290 nan 0.000 0.560 481 C N 0.419 119.699 119.300 -0.033 0.000 2.593 481 C HA 0.538 4.994 4.460 -0.007 0.000 0.409 481 C C 2.316 177.315 174.990 0.015 0.000 1.304 481 C CA 0.281 59.290 59.018 -0.014 0.000 2.007 481 C CB 0.050 27.800 27.740 0.016 0.000 2.614 481 C HN 1.174 nan 8.230 nan 0.000 0.585 482 L N 5.543 126.760 121.223 -0.010 0.000 2.079 482 L HA -0.034 4.302 4.340 -0.007 0.000 0.210 482 L C 1.913 178.840 176.870 0.095 0.000 1.081 482 L CA 1.912 56.763 54.840 0.018 0.000 0.752 482 L CB -0.880 41.165 42.059 -0.023 0.000 0.896 482 L HN 0.836 nan 8.230 nan 0.000 0.433 483 L N 0.087 121.358 121.223 0.080 0.000 1.989 483 L HA -0.239 4.097 4.340 -0.007 0.000 0.211 483 L C 2.172 179.111 176.870 0.114 0.000 1.071 483 L CA 1.987 56.888 54.840 0.101 0.000 0.749 483 L CB -1.166 40.950 42.059 0.096 0.000 0.890 483 L HN 0.379 nan 8.230 nan 0.000 0.431 484 N N -1.727 117.040 118.700 0.112 0.000 2.166 484 N HA -0.233 4.503 4.740 -0.007 0.000 0.186 484 N C 1.748 177.352 175.510 0.157 0.000 1.019 484 N CA 1.520 54.639 53.050 0.116 0.000 0.856 484 N CB -0.636 37.910 38.487 0.099 0.000 0.993 484 N HN 0.460 nan 8.380 nan 0.000 0.426 485 Y N 1.357 121.678 120.300 0.034 0.000 2.128 485 Y HA -0.120 4.426 4.550 -0.007 0.000 0.284 485 Y C 1.908 177.889 175.900 0.135 0.000 1.154 485 Y CA 1.446 59.578 58.100 0.055 0.000 1.149 485 Y CB -0.427 38.028 38.460 -0.009 0.000 0.976 485 Y HN 0.015 nan 8.280 nan 0.000 0.505 486 L N -0.577 120.753 121.223 0.178 0.000 2.131 486 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 486 L C 2.466 179.409 176.870 0.121 0.000 1.092 486 L CA 1.515 56.445 54.840 0.150 0.000 0.759 486 L CB -0.389 41.719 42.059 0.082 0.000 0.903 486 L HN 0.158 nan 8.230 nan 0.000 0.435 487 R N -0.438 120.114 120.500 0.086 0.000 2.090 487 R HA -0.029 4.307 4.340 -0.007 0.000 0.219 487 R C 1.741 178.059 176.300 0.029 0.000 1.100 487 R CA 0.953 57.087 56.100 0.057 0.000 0.991 487 R CB 0.062 30.402 30.300 0.067 0.000 0.893 487 R HN 0.375 nan 8.270 nan 0.000 0.443 488 E N -0.828 119.389 120.200 0.028 0.000 2.473 488 E HA 0.077 4.423 4.350 -0.007 0.000 0.204 488 E C 0.346 176.940 176.600 -0.011 0.000 0.994 488 E CA 0.153 56.569 56.400 0.026 0.000 0.945 488 E CB 0.629 30.364 29.700 0.058 0.000 0.990 488 E HN 0.003 nan 8.360 nan 0.000 0.493 489 M N 0.297 119.801 119.600 -0.160 0.000 2.785 489 M HA 0.213 4.689 4.480 -0.007 0.000 0.374 489 M C 0.663 176.519 176.300 -0.740 0.000 1.221 489 M CA 0.127 55.155 55.300 -0.453 0.000 0.912 489 M CB 0.291 32.536 32.600 -0.591 0.000 1.355 489 M HN -0.166 nan 8.290 nan 0.000 0.513 490 R N -1.186 118.957 120.500 -0.595 0.000 2.189 490 R HA -0.113 4.223 4.340 -0.007 0.000 0.223 490 R C 1.348 177.141 176.300 -0.844 0.000 1.092 490 R CA 1.579 57.091 56.100 -0.981 0.000 0.989 490 R CB -0.581 29.418 30.300 -0.502 0.000 0.876 490 R HN 0.678 nan 8.270 nan 0.000 0.457 491 H N -1.110 117.698 119.070 -0.438 0.000 2.567 491 H HA 0.110 4.661 4.556 -0.007 0.000 0.276 491 H C 1.409 176.582 175.328 -0.257 0.000 1.016 491 H CA 0.518 56.392 56.048 -0.290 0.000 1.186 491 H CB 0.050 29.707 29.762 -0.176 0.000 1.351 491 H HN -0.025 nan 8.280 nan 0.000 0.605 492 R N 0.070 120.175 120.500 -0.657 0.000 2.437 492 R HA 0.188 4.524 4.340 -0.007 0.000 0.257 492 R C -0.827 175.423 176.300 -0.083 0.000 0.927 492 R CA -0.075 55.831 56.100 -0.323 0.000 1.078 492 R CB 0.598 30.707 30.300 -0.318 0.000 1.161 492 R HN 0.394 nan 8.270 nan 0.000 0.529 493 F N -1.422 118.426 119.950 -0.170 0.000 2.601 493 F HA 0.461 4.984 4.527 -0.007 0.000 0.309 493 F C -0.535 175.217 175.800 -0.081 0.000 1.089 493 F CA -1.391 56.552 58.000 -0.094 0.000 0.940 493 F CB 1.124 40.080 39.000 -0.074 0.000 1.273 493 F HN -0.332 nan 8.300 nan 0.000 0.450 494 Q N 0.909 120.804 119.800 0.159 0.000 2.249 494 Q HA 0.336 4.672 4.340 -0.007 0.000 0.226 494 Q C 0.546 176.626 176.000 0.133 0.000 0.983 494 Q CA -0.161 55.691 55.803 0.081 0.000 0.930 494 Q CB 1.943 30.716 28.738 0.060 0.000 1.193 494 Q HN 0.950 nan 8.270 nan 0.000 0.508 495 T N 1.018 115.617 114.554 0.075 0.000 2.746 495 T HA -0.188 4.158 4.350 -0.007 0.000 0.267 495 T C 1.458 176.199 174.700 0.069 0.000 1.039 495 T CA 1.582 63.726 62.100 0.073 0.000 1.142 495 T CB -0.048 68.862 68.868 0.070 0.000 0.866 495 T HN 0.573 nan 8.240 nan 0.000 0.444 496 Q N 0.640 120.482 119.800 0.070 0.000 2.234 496 Q HA -0.153 4.183 4.340 -0.007 0.000 0.206 496 Q C 2.389 178.419 176.000 0.049 0.000 0.980 496 Q CA 1.185 57.029 55.803 0.067 0.000 0.869 496 Q CB -0.185 28.586 28.738 0.057 0.000 0.912 496 Q HN 0.635 nan 8.270 nan 0.000 0.436 497 Q N -0.006 119.821 119.800 0.045 0.000 2.311 497 Q HA -0.034 4.301 4.340 -0.007 0.000 0.203 497 Q C 2.037 177.988 176.000 -0.082 0.000 0.954 497 Q CA 0.386 56.197 55.803 0.013 0.000 0.885 497 Q CB 0.112 28.889 28.738 0.064 0.000 0.963 497 Q HN 0.400 nan 8.270 nan 0.000 0.471 498 L N 0.074 121.209 121.223 -0.146 0.000 2.043 498 L HA -0.235 4.101 4.340 -0.007 0.000 0.212 498 L C 2.203 178.912 176.870 -0.268 0.000 1.075 498 L CA 0.825 55.437 54.840 -0.380 0.000 0.752 498 L CB -0.394 41.204 42.059 -0.768 0.000 0.891 498 L HN 0.271 nan 8.230 nan 0.000 0.432 499 L N -0.450 120.746 121.223 -0.045 0.000 2.217 499 L HA -0.112 4.224 4.340 -0.007 0.000 0.211 499 L C 2.357 179.270 176.870 0.071 0.000 1.107 499 L CA 1.498 56.413 54.840 0.124 0.000 0.783 499 L CB -0.381 41.802 42.059 0.207 0.000 0.919 499 L HN 0.189 nan 8.230 nan 0.000 0.442 500 E N -0.948 119.266 120.200 0.023 0.000 2.072 500 E HA -0.228 4.118 4.350 -0.007 0.000 0.191 500 E C 2.151 178.752 176.600 0.001 0.000 0.985 500 E CA 1.564 57.975 56.400 0.018 0.000 0.801 500 E CB -0.188 29.515 29.700 0.006 0.000 0.750 500 E HN 0.525 nan 8.360 nan 0.000 0.452 501 M N 0.304 119.874 119.600 -0.050 0.000 2.080 501 M HA -0.222 4.254 4.480 -0.007 0.000 0.260 501 M C 2.593 178.900 176.300 0.012 0.000 1.068 501 M CA 1.169 56.431 55.300 -0.064 0.000 1.109 501 M CB -0.573 31.934 32.600 -0.155 0.000 1.342 501 M HN 0.255 nan 8.290 nan 0.000 0.405 502 C N 0.388 119.715 119.300 0.045 0.000 2.413 502 C HA -0.173 4.283 4.460 -0.007 0.000 0.276 502 C C 2.772 177.916 174.990 0.256 0.000 1.248 502 C CA 1.144 60.260 59.018 0.163 0.000 1.742 502 C CB -0.992 26.858 27.740 0.183 0.000 2.017 502 C HN 0.537 nan 8.230 nan 0.000 0.481 503 K N 0.781 121.276 120.400 0.159 0.000 2.057 503 K HA -0.157 4.159 4.320 -0.007 0.000 0.206 503 K C 1.544 178.196 176.600 0.087 0.000 1.050 503 K CA 1.801 58.163 56.287 0.126 0.000 0.935 503 K CB -0.220 32.330 32.500 0.085 0.000 0.715 503 K HN 0.371 nan 8.250 nan 0.000 0.439 504 D N 0.348 120.786 120.400 0.063 0.000 2.106 504 D HA -0.174 4.462 4.640 -0.007 0.000 0.191 504 D C 1.954 178.273 176.300 0.033 0.000 0.997 504 D CA 1.429 55.450 54.000 0.036 0.000 0.834 504 D CB -0.382 40.422 40.800 0.006 0.000 0.956 504 D HN 0.041 nan 8.370 nan 0.000 0.448 505 V N 0.423 120.386 119.914 0.082 0.000 2.343 505 V HA -0.254 3.862 4.120 -0.007 0.000 0.247 505 V C 2.716 178.802 176.094 -0.014 0.000 1.051 505 V CA 1.380 63.737 62.300 0.096 0.000 1.036 505 V CB -0.467 31.511 31.823 0.259 0.000 0.654 505 V HN 0.354 nan 8.190 nan 0.000 0.451 506 C N 0.082 119.398 119.300 0.027 0.000 2.422 506 C HA -0.133 4.322 4.460 -0.007 0.000 0.279 506 C C 2.673 177.519 174.990 -0.241 0.000 1.305 506 C CA 1.308 60.168 59.018 -0.264 0.000 1.757 506 C CB -0.976 26.706 27.740 -0.096 0.000 1.962 506 C HN 0.651 nan 8.230 nan 0.000 0.499 507 E N 0.419 120.547 120.200 -0.120 0.000 2.106 507 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 507 E C 2.387 178.783 176.600 -0.340 0.000 0.984 507 E CA 1.221 57.552 56.400 -0.114 0.000 0.806 507 E CB -0.228 29.504 29.700 0.053 0.000 0.750 507 E HN 0.718 nan 8.360 nan 0.000 0.458 508 A N 1.142 123.763 122.820 -0.332 0.000 1.902 508 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 508 A C 2.115 179.436 177.584 -0.438 0.000 1.181 508 A CA 1.271 53.044 52.037 -0.439 0.000 0.623 508 A CB -0.251 18.602 19.000 -0.246 0.000 0.818 508 A HN 0.116 nan 8.150 nan 0.000 0.443 509 M N -0.692 118.573 119.600 -0.558 0.000 2.254 509 M HA -0.041 4.435 4.480 -0.007 0.000 0.265 509 M C 1.970 177.810 176.300 -0.768 0.000 1.066 509 M CA 1.099 55.856 55.300 -0.904 0.000 1.123 509 M CB -1.225 30.288 32.600 -1.810 0.000 1.388 509 M HN 0.521 nan 8.290 nan 0.000 0.425 510 E N -0.380 119.528 120.200 -0.487 0.000 2.106 510 E HA -0.216 4.130 4.350 -0.007 0.000 0.192 510 E C 1.980 178.510 176.600 -0.117 0.000 0.984 510 E CA 1.142 57.449 56.400 -0.154 0.000 0.806 510 E CB -0.203 29.460 29.700 -0.062 0.000 0.750 510 E HN 0.527 nan 8.360 nan 0.000 0.458 511 Y N 1.390 121.491 120.300 -0.331 0.000 2.089 511 Y HA -0.214 4.331 4.550 -0.007 0.000 0.282 511 Y C 2.305 178.085 175.900 -0.200 0.000 1.139 511 Y CA 1.758 59.685 58.100 -0.288 0.000 1.123 511 Y CB -0.577 37.570 38.460 -0.520 0.000 0.980 511 Y HN -0.042 nan 8.280 nan 0.000 0.493 512 L N 0.368 121.440 121.223 -0.253 0.000 2.013 512 L HA -0.288 4.048 4.340 -0.007 0.000 0.212 512 L C 2.618 179.426 176.870 -0.103 0.000 1.073 512 L CA 2.180 56.901 54.840 -0.198 0.000 0.753 512 L CB -0.800 41.233 42.059 -0.044 0.000 0.890 512 L HN 0.401 nan 8.230 nan 0.000 0.432 513 E N 0.341 120.502 120.200 -0.065 0.000 2.085 513 E HA -0.254 4.092 4.350 -0.007 0.000 0.194 513 E C 2.219 178.811 176.600 -0.014 0.000 0.994 513 E CA 1.688 58.114 56.400 0.043 0.000 0.801 513 E CB 0.019 29.829 29.700 0.183 0.000 0.743 513 E HN 0.527 nan 8.360 nan 0.000 0.453 514 S N -0.033 115.615 115.700 -0.088 0.000 2.447 514 S HA -0.052 4.413 4.470 -0.007 0.000 0.233 514 S C 1.578 176.095 174.600 -0.139 0.000 1.006 514 S CA 0.604 58.744 58.200 -0.099 0.000 0.957 514 S CB 0.002 63.140 63.200 -0.102 0.000 0.773 514 S HN 0.098 nan 8.310 nan 0.000 0.507 515 K N 1.021 121.292 120.400 -0.216 0.000 2.417 515 K HA 0.195 4.511 4.320 -0.007 0.000 0.196 515 K C 0.153 176.746 176.600 -0.013 0.000 1.023 515 K CA 0.064 56.250 56.287 -0.168 0.000 1.122 515 K CB -0.336 31.975 32.500 -0.316 0.000 0.850 515 K HN 0.588 nan 8.250 nan 0.000 0.521 516 Q N -0.084 119.723 119.800 0.012 0.000 2.453 516 Q HA -0.220 4.116 4.340 -0.007 0.000 0.294 516 Q C -0.809 175.256 176.000 0.109 0.000 1.295 516 Q CA 0.550 56.384 55.803 0.053 0.000 0.853 516 Q CB -1.929 26.829 28.738 0.034 0.000 1.193 516 Q HN 0.261 nan 8.270 nan 0.000 0.461 517 F N 0.485 120.412 119.950 -0.038 0.000 2.467 517 F HA 0.495 5.017 4.527 -0.008 0.000 0.336 517 F C -0.399 175.416 175.800 0.025 0.000 1.123 517 F CA -0.955 57.035 58.000 -0.016 0.000 0.964 517 F CB 0.930 39.902 39.000 -0.046 0.000 1.136 517 F HN -0.041 nan 8.300 nan 0.000 0.447 518 L N 6.250 127.213 121.223 -0.432 0.000 2.334 518 L HA 0.215 4.551 4.340 -0.007 0.000 0.277 518 L C 1.131 177.851 176.870 -0.250 0.000 1.075 518 L CA -0.594 54.133 54.840 -0.188 0.000 0.804 518 L CB 1.224 43.215 42.059 -0.113 0.000 1.174 518 L HN 0.743 nan 8.230 nan 0.000 0.438 519 H N 3.756 122.835 119.070 0.015 0.000 2.355 519 H HA 0.022 4.574 4.556 -0.007 0.000 0.303 519 H C 0.931 176.294 175.328 0.059 0.000 1.061 519 H CA 1.440 57.555 56.048 0.112 0.000 1.368 519 H CB 0.556 30.414 29.762 0.161 0.000 1.412 519 H HN 0.635 nan 8.280 nan 0.000 0.523 520 R N -0.841 119.856 120.500 0.328 0.000 3.884 520 R HA -0.178 4.158 4.340 -0.007 0.000 0.464 520 R C -0.342 176.117 176.300 0.264 0.000 0.963 520 R CA 1.334 57.604 56.100 0.284 0.000 1.408 520 R CB -1.468 28.872 30.300 0.066 0.000 2.054 520 R HN 0.304 nan 8.270 nan 0.000 0.522 521 D N 0.146 120.791 120.400 0.408 0.000 2.865 521 D HA 0.150 4.785 4.640 -0.007 0.000 0.347 521 D C -1.052 175.237 176.300 -0.019 0.000 1.498 521 D CA -0.444 53.657 54.000 0.169 0.000 0.787 521 D CB 0.368 41.229 40.800 0.103 0.000 1.190 521 D HN 0.019 nan 8.370 nan 0.000 0.445 522 L N 1.717 122.844 121.223 -0.160 0.000 2.477 522 L HA 0.559 4.895 4.340 -0.007 0.000 0.272 522 L C -0.363 176.386 176.870 -0.201 0.000 1.157 522 L CA 0.359 54.993 54.840 -0.342 0.000 0.889 522 L CB 0.165 42.143 42.059 -0.134 0.000 1.158 522 L HN 0.215 nan 8.230 nan 0.000 0.473 523 A N 3.922 126.587 122.820 -0.257 0.000 2.608 523 A HA 0.688 5.004 4.320 -0.007 0.000 0.292 523 A C 0.507 178.031 177.584 -0.099 0.000 1.066 523 A CA -0.155 51.688 52.037 -0.324 0.000 0.676 523 A CB 0.390 18.779 19.000 -1.018 0.000 1.277 523 A HN 0.958 nan 8.150 nan 0.000 0.413 524 A N 0.822 123.676 122.820 0.056 0.000 1.940 524 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 524 A C 1.962 179.551 177.584 0.010 0.000 1.176 524 A CA 2.128 54.204 52.037 0.065 0.000 0.631 524 A CB -0.666 18.419 19.000 0.142 0.000 0.814 524 A HN 1.149 nan 8.150 nan 0.000 0.446 525 R N -0.813 119.666 120.500 -0.036 0.000 2.200 525 R HA -0.061 4.275 4.340 -0.007 0.000 0.234 525 R C 0.321 176.594 176.300 -0.045 0.000 1.127 525 R CA 1.619 57.693 56.100 -0.044 0.000 0.989 525 R CB -0.451 29.798 30.300 -0.084 0.000 0.869 525 R HN 0.359 nan 8.270 nan 0.000 0.459 526 N N -0.021 118.643 118.700 -0.059 0.000 2.238 526 N HA 0.136 4.871 4.740 -0.007 0.000 0.222 526 N C -0.871 174.661 175.510 0.035 0.000 1.133 526 N CA -0.105 52.945 53.050 -0.000 0.000 0.854 526 N CB 0.597 39.104 38.487 0.032 0.000 1.041 526 N HN 0.157 nan 8.380 nan 0.000 0.510 527 C N 0.560 119.862 119.300 0.003 0.000 2.562 527 C HA 0.649 5.104 4.460 -0.007 0.000 0.332 527 C C 0.275 175.245 174.990 -0.033 0.000 1.201 527 C CA -0.832 58.185 59.018 -0.001 0.000 1.803 527 C CB 1.269 29.002 27.740 -0.012 0.000 2.328 527 C HN 0.165 nan 8.230 nan 0.000 0.500 528 L N 1.296 122.484 121.223 -0.059 0.000 2.309 528 L HA 0.843 5.179 4.340 -0.007 0.000 0.261 528 L C -1.002 175.761 176.870 -0.179 0.000 1.021 528 L CA -0.716 54.056 54.840 -0.113 0.000 0.823 528 L CB 1.824 43.819 42.059 -0.106 0.000 1.366 528 L HN 0.331 nan 8.230 nan 0.000 0.423 529 V N 0.804 120.558 119.914 -0.266 0.000 2.531 529 V HA 0.341 4.457 4.120 -0.007 0.000 0.301 529 V C -0.434 175.462 176.094 -0.330 0.000 1.034 529 V CA -0.898 61.178 62.300 -0.374 0.000 0.865 529 V CB 1.633 33.019 31.823 -0.729 0.000 0.995 529 V HN 0.898 nan 8.190 nan 0.000 0.424 530 N N 3.107 121.657 118.700 -0.249 0.000 2.418 530 N HA 0.116 4.852 4.740 -0.007 0.000 0.283 530 N C 0.886 176.302 175.510 -0.155 0.000 1.267 530 N CA -0.177 52.759 53.050 -0.190 0.000 0.975 530 N CB 0.246 38.665 38.487 -0.113 0.000 1.167 530 N HN 0.693 nan 8.380 nan 0.000 0.581 531 D N -1.434 118.917 120.400 -0.081 0.000 2.309 531 D HA -0.211 4.425 4.640 -0.007 0.000 0.212 531 D C 0.521 176.816 176.300 -0.008 0.000 0.968 531 D CA 1.248 55.233 54.000 -0.026 0.000 0.882 531 D CB -0.170 40.643 40.800 0.021 0.000 0.918 531 D HN 0.668 nan 8.370 nan 0.000 0.503 532 Q N -0.533 119.252 119.800 -0.026 0.000 2.282 532 Q HA 0.246 4.582 4.340 -0.007 0.000 0.206 532 Q C 1.098 177.089 176.000 -0.016 0.000 0.878 532 Q CA 0.461 56.259 55.803 -0.007 0.000 0.944 532 Q CB 1.028 29.762 28.738 -0.008 0.000 1.100 532 Q HN 0.496 nan 8.270 nan 0.000 0.509 533 G N 1.173 109.929 108.800 -0.074 0.000 2.143 533 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.249 533 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.249 533 G C 0.238 175.050 174.900 -0.146 0.000 0.981 533 G CA 0.075 45.105 45.100 -0.117 0.000 0.665 533 G HN 0.224 nan 8.290 nan 0.000 0.528 534 V N 1.134 120.975 119.914 -0.123 0.000 2.521 534 V HA 0.375 4.491 4.120 -0.007 0.000 0.286 534 V C 1.112 177.120 176.094 -0.143 0.000 1.034 534 V CA -0.307 61.931 62.300 -0.103 0.000 1.045 534 V CB 1.526 33.307 31.823 -0.070 0.000 0.974 534 V HN 0.262 nan 8.190 nan 0.000 0.480 535 V N 6.539 126.380 119.914 -0.122 0.000 2.509 535 V HA 0.420 4.536 4.120 -0.007 0.000 0.284 535 V C 0.216 176.269 176.094 -0.068 0.000 1.047 535 V CA -0.582 61.646 62.300 -0.119 0.000 0.952 535 V CB 1.259 33.019 31.823 -0.104 0.000 0.988 535 V HN 0.852 nan 8.190 nan 0.000 0.469 536 K N 3.084 123.446 120.400 -0.063 0.000 2.422 536 K HA 0.605 4.921 4.320 -0.007 0.000 0.251 536 K C -1.339 175.262 176.600 0.001 0.000 0.933 536 K CA -0.874 55.396 56.287 -0.028 0.000 0.798 536 K CB 2.683 35.166 32.500 -0.028 0.000 1.238 536 K HN 0.369 nan 8.250 nan 0.000 0.428 537 V N 1.828 121.752 119.914 0.017 0.000 2.614 537 V HA 0.135 4.251 4.120 -0.007 0.000 0.291 537 V C 0.282 176.515 176.094 0.231 0.000 1.049 537 V CA 0.258 62.609 62.300 0.084 0.000 1.038 537 V CB 1.317 33.158 31.823 0.031 0.000 0.980 537 V HN 0.778 nan 8.190 nan 0.000 0.481 538 S N 1.740 117.618 115.700 0.296 0.000 2.810 538 S HA 0.488 4.954 4.470 -0.007 0.000 0.315 538 S C 0.028 174.821 174.600 0.321 0.000 1.138 538 S CA -0.288 58.090 58.200 0.296 0.000 0.889 538 S CB 1.192 64.454 63.200 0.103 0.000 1.236 538 S HN 0.913 nan 8.310 nan 0.000 0.548 539 D N -0.326 120.090 120.400 0.027 0.000 2.983 539 D HA -0.182 4.454 4.640 -0.007 0.000 0.225 539 D C 0.372 176.567 176.300 -0.175 0.000 1.174 539 D CA 1.449 55.400 54.000 -0.081 0.000 0.831 539 D CB -1.430 39.385 40.800 0.025 0.000 1.104 539 D HN 0.466 nan 8.370 nan 0.000 0.421 540 F N -2.960 116.864 119.950 -0.211 0.000 2.743 540 F HA 0.369 4.894 4.527 -0.004 0.000 0.297 540 F C 2.064 177.811 175.800 -0.087 0.000 1.131 540 F CA 0.342 58.125 58.000 -0.361 0.000 1.426 540 F CB -0.406 38.495 39.000 -0.165 0.000 1.116 540 F HN -0.024 nan 8.300 nan 0.000 0.583 541 G N 1.232 109.669 108.800 -0.605 0.000 2.712 541 G HA2 0.186 4.142 3.960 -0.007 0.000 0.212 541 G HA3 0.186 4.142 3.960 -0.007 0.000 0.212 541 G C 0.620 175.388 174.900 -0.220 0.000 1.142 541 G CA 0.020 44.889 45.100 -0.385 0.000 0.789 541 G HN 0.282 nan 8.290 nan 0.000 0.535 560 P HA 0.130 nan 4.420 nan 0.000 0.235 560 P C 0.776 178.216 177.300 0.234 0.000 1.765 560 P CA 0.168 63.271 63.100 0.005 0.000 1.034 560 P CB 0.452 32.058 31.700 -0.157 0.000 1.984 561 V N 2.449 122.596 119.914 0.388 0.000 2.392 561 V HA -0.241 3.875 4.120 -0.007 0.000 0.249 561 V C 2.496 178.695 176.094 0.175 0.000 1.059 561 V CA 1.784 64.276 62.300 0.320 0.000 1.051 561 V CB -0.783 31.162 31.823 0.203 0.000 0.658 561 V HN 0.374 nan 8.190 nan 0.000 0.455 562 R N -1.336 119.298 120.500 0.224 0.000 2.280 562 R HA -0.081 4.255 4.340 -0.007 0.000 0.207 562 R C 1.570 177.805 176.300 -0.109 0.000 1.043 562 R CA 0.989 57.072 56.100 -0.027 0.000 1.006 562 R CB -0.078 30.053 30.300 -0.282 0.000 0.885 562 R HN 0.567 nan 8.270 nan 0.000 0.467 563 W N 0.328 121.726 121.300 0.164 0.000 3.123 563 W HA 0.320 4.977 4.660 -0.005 0.000 0.383 563 W C -0.347 176.286 176.519 0.190 0.000 1.102 563 W CA -0.337 57.145 57.345 0.228 0.000 1.865 563 W CB 0.629 30.185 29.460 0.161 0.000 1.111 563 W HN -0.138 nan 8.180 nan 0.000 0.621 564 S N 1.930 117.710 115.700 0.133 0.000 2.472 564 S HA 0.416 4.881 4.470 -0.007 0.000 0.303 564 S C -2.146 171.913 174.600 -0.901 0.000 1.099 564 S CA -1.099 56.980 58.200 -0.203 0.000 1.077 564 S CB 2.188 65.378 63.200 -0.015 0.000 1.031 564 S HN -0.168 nan 8.310 nan 0.000 0.487 565 P HA 0.227 nan 4.420 nan 0.000 0.274 565 P C -2.096 174.655 177.300 -0.915 0.000 1.246 565 P CA -1.527 60.522 63.100 -1.752 0.000 0.795 565 P CB 0.092 31.263 31.700 -0.882 0.000 1.006 566 P HA -0.184 nan 4.420 nan 0.000 0.216 566 P C 1.372 178.396 177.300 -0.460 0.000 1.150 566 P CA 1.666 64.478 63.100 -0.480 0.000 0.837 566 P CB -0.135 31.372 31.700 -0.322 0.000 0.786 567 E N 0.431 120.419 120.200 -0.353 0.000 2.204 567 E HA -0.077 4.269 4.350 -0.007 0.000 0.194 567 E C 1.865 178.283 176.600 -0.304 0.000 0.989 567 E CA 0.993 57.238 56.400 -0.259 0.000 0.824 567 E CB -1.296 28.419 29.700 0.024 0.000 0.756 567 E HN 0.099 nan 8.360 nan 0.000 0.477 568 V N 1.885 121.575 119.914 -0.374 0.000 2.323 568 V HA -0.196 3.920 4.120 -0.007 0.000 0.244 568 V C 2.710 178.590 176.094 -0.357 0.000 1.041 568 V CA 1.314 63.355 62.300 -0.431 0.000 1.025 568 V CB -0.517 30.968 31.823 -0.563 0.000 0.656 568 V HN 0.198 nan 8.190 nan 0.000 0.451 569 L N -1.009 119.991 121.223 -0.371 0.000 2.083 569 L HA -0.207 4.128 4.340 -0.007 0.000 0.209 569 L C 2.408 179.041 176.870 -0.395 0.000 1.083 569 L CA 1.741 56.369 54.840 -0.353 0.000 0.752 569 L CB -0.368 41.496 42.059 -0.324 0.000 0.899 569 L HN 0.361 nan 8.230 nan 0.000 0.433 570 M N -2.170 117.100 119.600 -0.549 0.000 2.552 570 M HA -0.013 4.463 4.480 -0.007 0.000 0.264 570 M C 0.786 176.748 176.300 -0.564 0.000 1.159 570 M CA 1.194 56.086 55.300 -0.681 0.000 1.176 570 M CB 0.355 32.313 32.600 -1.071 0.000 1.327 570 M HN 0.156 nan 8.290 nan 0.000 0.481 571 Y N -1.764 118.471 120.300 -0.109 0.000 2.767 571 Y HA 0.396 4.942 4.550 -0.007 0.000 0.254 571 Y C 0.703 176.580 175.900 -0.038 0.000 1.133 571 Y CA -0.600 57.459 58.100 -0.068 0.000 1.225 571 Y CB 0.015 38.444 38.460 -0.052 0.000 1.312 571 Y HN 0.035 nan 8.280 nan 0.000 0.560 572 S N 0.944 116.652 115.700 0.013 0.000 3.581 572 S HA -0.208 4.257 4.470 -0.007 0.000 0.354 572 S C 0.272 174.981 174.600 0.181 0.000 1.059 572 S CA 0.617 58.881 58.200 0.108 0.000 1.060 572 S CB -0.872 62.456 63.200 0.215 0.000 0.908 572 S HN 0.397 nan 8.310 nan 0.000 0.475 573 K N 1.387 121.818 120.400 0.052 0.000 2.127 573 K HA 0.276 4.592 4.320 -0.007 0.000 0.261 573 K C -0.505 176.084 176.600 -0.018 0.000 1.129 573 K CA 0.047 56.385 56.287 0.086 0.000 0.993 573 K CB -0.378 32.196 32.500 0.123 0.000 1.410 573 K HN 0.242 nan 8.250 nan 0.000 0.380 574 F N 0.980 120.967 119.950 0.062 0.000 2.396 574 F HA 0.164 4.687 4.527 -0.006 0.000 0.343 574 F C 1.182 177.010 175.800 0.046 0.000 1.104 574 F CA 0.247 58.282 58.000 0.058 0.000 1.161 574 F CB 1.273 40.303 39.000 0.051 0.000 1.146 574 F HN 0.418 nan 8.300 nan 0.000 0.522 575 S N -0.411 115.413 115.700 0.206 0.000 2.703 575 S HA 0.270 4.736 4.470 -0.007 0.000 0.273 575 S C 0.616 175.303 174.600 0.145 0.000 1.178 575 S CA -0.191 58.093 58.200 0.141 0.000 0.838 575 S CB 0.769 64.024 63.200 0.093 0.000 1.178 575 S HN 0.542 nan 8.310 nan 0.000 0.494 576 S N 1.097 116.867 115.700 0.116 0.000 2.383 576 S HA -0.139 4.327 4.470 -0.007 0.000 0.229 576 S C 1.423 176.092 174.600 0.116 0.000 1.030 576 S CA 1.003 59.283 58.200 0.135 0.000 1.002 576 S CB -0.719 62.541 63.200 0.100 0.000 0.829 576 S HN 0.625 nan 8.310 nan 0.000 0.467 577 K N 1.965 122.412 120.400 0.079 0.000 2.362 577 K HA 0.063 4.378 4.320 -0.007 0.000 0.200 577 K C 2.509 179.200 176.600 0.151 0.000 1.046 577 K CA 1.192 57.524 56.287 0.076 0.000 0.952 577 K CB -0.772 31.764 32.500 0.060 0.000 0.753 577 K HN 0.742 nan 8.250 nan 0.000 0.466 578 S N 0.780 116.567 115.700 0.145 0.000 2.395 578 S HA -0.075 4.391 4.470 -0.007 0.000 0.225 578 S C 1.513 176.279 174.600 0.276 0.000 1.027 578 S CA 0.714 59.006 58.200 0.153 0.000 0.965 578 S CB -0.077 63.126 63.200 0.004 0.000 0.812 578 S HN 0.074 nan 8.310 nan 0.000 0.482 579 D N 1.896 122.476 120.400 0.299 0.000 2.117 579 D HA 0.003 4.639 4.640 -0.007 0.000 0.197 579 D C 1.929 178.521 176.300 0.486 0.000 0.987 579 D CA 0.755 54.999 54.000 0.407 0.000 0.829 579 D CB -0.271 40.801 40.800 0.453 0.000 0.961 579 D HN 0.299 nan 8.370 nan 0.000 0.460 580 I N 0.271 120.990 120.570 0.247 0.000 2.163 580 I HA -0.251 3.915 4.170 -0.007 0.000 0.243 580 I C 2.382 178.667 176.117 0.280 0.000 1.085 580 I CA 0.876 62.184 61.300 0.012 0.000 1.347 580 I CB -0.967 36.901 38.000 -0.219 0.000 1.044 580 I HN 0.313 nan 8.210 nan 0.000 0.408 581 W N 2.335 123.745 121.300 0.183 0.000 2.335 581 W HA -0.241 4.415 4.660 -0.007 0.000 0.311 581 W C 2.557 179.317 176.519 0.402 0.000 1.213 581 W CA 2.433 59.958 57.345 0.300 0.000 1.274 581 W CB -0.352 29.248 29.460 0.232 0.000 1.148 581 W HN 0.151 nan 8.180 nan 0.000 0.498 582 A N -0.119 123.132 122.820 0.719 0.000 1.969 582 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 582 A C 1.884 179.812 177.584 0.573 0.000 1.169 582 A CA 1.471 53.911 52.037 0.672 0.000 0.635 582 A CB -1.468 17.855 19.000 0.538 0.000 0.810 582 A HN 0.367 nan 8.150 nan 0.000 0.445 583 F N 1.250 121.433 119.950 0.387 0.000 2.102 583 F HA -0.015 4.508 4.527 -0.007 0.000 0.298 583 F C 2.277 178.230 175.800 0.254 0.000 1.105 583 F CA 1.485 59.681 58.000 0.327 0.000 1.239 583 F CB -0.765 38.499 39.000 0.440 0.000 0.991 583 F HN 0.199 nan 8.300 nan 0.000 0.474 584 G N 0.152 109.029 108.800 0.128 0.000 2.469 584 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.219 584 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.219 584 G C 1.716 176.775 174.900 0.264 0.000 1.150 584 G CA 1.404 46.436 45.100 -0.113 0.000 0.763 584 G HN 0.365 nan 8.290 nan 0.000 0.561 585 V N 0.695 120.882 119.914 0.456 0.000 2.427 585 V HA -0.102 4.014 4.120 -0.007 0.000 0.248 585 V C 2.643 178.921 176.094 0.306 0.000 1.051 585 V CA 1.430 63.906 62.300 0.293 0.000 1.048 585 V CB -0.457 31.373 31.823 0.013 0.000 0.666 585 V HN 0.344 nan 8.190 nan 0.000 0.456 586 L N -0.143 121.264 121.223 0.308 0.000 2.042 586 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 586 L C 2.291 179.199 176.870 0.064 0.000 1.076 586 L CA 2.037 57.011 54.840 0.222 0.000 0.749 586 L CB -0.719 41.423 42.059 0.137 0.000 0.893 586 L HN 0.241 nan 8.230 nan 0.000 0.432 587 M N -2.434 117.091 119.600 -0.125 0.000 2.108 587 M HA -0.289 4.187 4.480 -0.007 0.000 0.261 587 M C 2.229 178.639 176.300 0.184 0.000 1.066 587 M CA 2.341 57.611 55.300 -0.051 0.000 1.107 587 M CB -0.791 31.698 32.600 -0.186 0.000 1.356 587 M HN 0.492 nan 8.290 nan 0.000 0.406 588 W N 1.712 123.051 121.300 0.064 0.000 2.358 588 W HA -0.191 4.464 4.660 -0.008 0.000 0.303 588 W C 2.097 178.635 176.519 0.031 0.000 1.208 588 W CA 1.758 59.144 57.345 0.069 0.000 1.274 588 W CB -0.084 29.400 29.460 0.041 0.000 1.138 588 W HN 0.212 nan 8.180 nan 0.000 0.515 589 E N 0.037 120.427 120.200 0.317 0.000 2.058 589 E HA -0.268 4.078 4.350 -0.007 0.000 0.194 589 E C 2.094 178.688 176.600 -0.010 0.000 0.997 589 E CA 1.922 58.435 56.400 0.188 0.000 0.801 589 E CB -0.541 29.342 29.700 0.305 0.000 0.746 589 E HN 0.373 nan 8.360 nan 0.000 0.450 590 I N 0.050 120.615 120.570 -0.008 0.000 2.142 590 I HA -0.293 3.873 4.170 -0.007 0.000 0.240 590 I C 2.026 178.008 176.117 -0.226 0.000 1.078 590 I CA 1.358 62.584 61.300 -0.124 0.000 1.343 590 I CB -0.274 37.631 38.000 -0.158 0.000 1.046 590 I HN 0.118 nan 8.210 nan 0.000 0.405 591 Y N 0.301 120.496 120.300 -0.174 0.000 2.509 591 Y HA -0.134 4.412 4.550 -0.007 0.000 0.293 591 Y C 2.655 178.373 175.900 -0.303 0.000 1.133 591 Y CA 1.177 59.159 58.100 -0.197 0.000 1.283 591 Y CB -0.104 38.247 38.460 -0.181 0.000 1.001 591 Y HN 0.207 nan 8.280 nan 0.000 0.555 592 S N -0.380 115.093 115.700 -0.379 0.000 2.577 592 S HA 0.078 4.544 4.470 -0.007 0.000 0.219 592 S C 0.699 175.166 174.600 -0.221 0.000 0.962 592 S CA -0.146 57.766 58.200 -0.479 0.000 0.921 592 S CB -0.674 61.836 63.200 -1.151 0.000 0.789 592 S HN 0.435 nan 8.310 nan 0.000 0.497 593 L N 0.325 121.472 121.223 -0.126 0.000 3.717 593 L HA -0.225 4.111 4.340 -0.007 0.000 0.414 593 L C 1.111 177.983 176.870 0.005 0.000 1.228 593 L CA 0.261 55.088 54.840 -0.022 0.000 0.918 593 L CB -2.361 39.702 42.059 0.007 0.000 1.865 593 L HN 0.728 nan 8.230 nan 0.000 0.922 594 G N -0.937 107.862 108.800 -0.001 0.000 2.131 594 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.223 594 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.223 594 G C 0.308 175.269 174.900 0.102 0.000 0.990 594 G CA 0.327 45.471 45.100 0.073 0.000 0.671 594 G HN 0.420 nan 8.290 nan 0.000 0.521 595 K N -0.135 120.302 120.400 0.062 0.000 2.414 595 K HA 0.320 4.636 4.320 -0.007 0.000 0.272 595 K C 1.046 177.814 176.600 0.281 0.000 0.993 595 K CA -0.109 56.265 56.287 0.145 0.000 0.964 595 K CB 0.472 33.043 32.500 0.118 0.000 0.925 595 K HN 0.393 nan 8.250 nan 0.000 0.487 596 M N 4.477 124.218 119.600 0.234 0.000 2.217 596 M HA 0.140 4.616 4.480 -0.007 0.000 0.352 596 M C -2.245 174.108 176.300 0.088 0.000 1.376 596 M CA -1.501 53.917 55.300 0.197 0.000 1.107 596 M CB 0.771 33.467 32.600 0.160 0.000 1.723 596 M HN 0.199 nan 8.290 nan 0.000 0.461 597 P HA 0.028 nan 4.420 nan 0.000 0.268 597 P C -1.369 175.595 177.300 -0.561 0.000 1.204 597 P CA 0.481 63.077 63.100 -0.839 0.000 0.768 597 P CB -0.043 31.010 31.700 -1.078 0.000 0.842 598 Y N -0.193 119.756 120.300 -0.585 0.000 3.234 598 Y HA -0.264 4.282 4.550 -0.007 0.000 0.207 598 Y C 1.615 177.322 175.900 -0.321 0.000 1.316 598 Y CA 0.769 58.607 58.100 -0.437 0.000 1.309 598 Y CB -2.702 35.633 38.460 -0.208 0.000 1.408 598 Y HN 0.516 nan 8.280 nan 0.000 0.544 599 E N 0.346 120.453 120.200 -0.156 0.000 2.267 599 E HA -0.224 4.122 4.350 -0.007 0.000 0.197 599 E C 1.491 178.060 176.600 -0.052 0.000 0.998 599 E CA 1.670 58.049 56.400 -0.035 0.000 0.830 599 E CB -0.108 29.622 29.700 0.051 0.000 0.751 599 E HN 0.708 nan 8.360 nan 0.000 0.491 600 R N -0.519 119.861 120.500 -0.200 0.000 2.397 600 R HA 0.221 4.557 4.340 -0.007 0.000 0.241 600 R C -0.482 175.855 176.300 0.063 0.000 0.914 600 R CA -0.245 55.782 56.100 -0.121 0.000 1.071 600 R CB 0.435 30.627 30.300 -0.181 0.000 1.116 600 R HN 0.008 nan 8.270 nan 0.000 0.524 601 F N 0.433 120.415 119.950 0.053 0.000 2.470 601 F HA 0.279 4.801 4.527 -0.008 0.000 0.329 601 F C 1.229 177.056 175.800 0.046 0.000 1.072 601 F CA -2.008 56.019 58.000 0.045 0.000 0.989 601 F CB 0.932 39.950 39.000 0.031 0.000 1.193 601 F HN -0.139 nan 8.300 nan 0.000 0.481 602 T N -1.534 113.167 114.554 0.245 0.000 2.766 602 T HA 0.117 4.463 4.350 -0.007 0.000 0.295 602 T C 1.130 175.896 174.700 0.110 0.000 1.024 602 T CA -0.587 61.597 62.100 0.140 0.000 1.018 602 T CB 0.562 69.481 68.868 0.085 0.000 1.002 602 T HN 0.415 nan 8.240 nan 0.000 0.532 603 N N 0.744 119.492 118.700 0.080 0.000 2.069 603 N HA -0.109 4.627 4.740 -0.007 0.000 0.191 603 N C 2.233 177.732 175.510 -0.019 0.000 1.031 603 N CA 1.555 54.632 53.050 0.045 0.000 0.852 603 N CB -0.904 37.630 38.487 0.079 0.000 1.018 603 N HN 0.656 nan 8.380 nan 0.000 0.423 604 S N 1.092 116.779 115.700 -0.022 0.000 2.356 604 S HA -0.113 4.353 4.470 -0.007 0.000 0.223 604 S C 1.799 176.329 174.600 -0.117 0.000 1.032 604 S CA 1.052 59.211 58.200 -0.069 0.000 1.005 604 S CB -0.221 62.945 63.200 -0.056 0.000 0.867 604 S HN 0.442 nan 8.310 nan 0.000 0.449 605 E N 0.621 120.761 120.200 -0.100 0.000 2.077 605 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 605 E C 2.238 178.731 176.600 -0.179 0.000 0.989 605 E CA 1.506 57.798 56.400 -0.181 0.000 0.800 605 E CB -0.345 29.243 29.700 -0.186 0.000 0.746 605 E HN 0.407 nan 8.360 nan 0.000 0.452 606 T N 1.117 115.602 114.554 -0.116 0.000 2.635 606 T HA -0.257 4.088 4.350 -0.007 0.000 0.267 606 T C 2.024 176.546 174.700 -0.298 0.000 1.040 606 T CA 1.473 63.427 62.100 -0.244 0.000 1.156 606 T CB -0.414 68.257 68.868 -0.328 0.000 0.863 606 T HN 0.295 nan 8.240 nan 0.000 0.430 607 A N 1.602 124.283 122.820 -0.232 0.000 1.873 607 A HA -0.234 4.082 4.320 -0.007 0.000 0.218 607 A C 2.226 179.672 177.584 -0.231 0.000 1.193 607 A CA 2.091 53.992 52.037 -0.226 0.000 0.629 607 A CB -0.727 18.161 19.000 -0.186 0.000 0.826 607 A HN 0.625 nan 8.150 nan 0.000 0.447 608 E N -1.306 118.743 120.200 -0.252 0.000 2.051 608 E HA -0.226 4.120 4.350 -0.007 0.000 0.192 608 E C 1.947 178.362 176.600 -0.310 0.000 0.991 608 E CA 1.578 57.796 56.400 -0.303 0.000 0.799 608 E CB -0.314 29.147 29.700 -0.398 0.000 0.748 608 E HN 0.855 nan 8.360 nan 0.000 0.449 609 H N -0.036 118.883 119.070 -0.252 0.000 2.423 609 H HA -0.073 4.479 4.556 -0.007 0.000 0.297 609 H C 2.025 177.277 175.328 -0.126 0.000 1.075 609 H CA 0.812 56.742 56.048 -0.197 0.000 1.342 609 H CB 0.193 29.805 29.762 -0.250 0.000 1.395 609 H HN 0.093 nan 8.280 nan 0.000 0.530 610 I N 0.631 121.158 120.570 -0.072 0.000 2.179 610 I HA -0.226 3.940 4.170 -0.007 0.000 0.242 610 I C 2.583 178.670 176.117 -0.050 0.000 1.088 610 I CA 1.312 62.574 61.300 -0.065 0.000 1.357 610 I CB -1.281 36.611 38.000 -0.181 0.000 1.051 610 I HN 0.294 nan 8.210 nan 0.000 0.409 611 A N -0.004 122.748 122.820 -0.113 0.000 1.940 611 A HA -0.228 4.088 4.320 -0.007 0.000 0.219 611 A C 2.082 179.634 177.584 -0.052 0.000 1.176 611 A CA 1.304 53.279 52.037 -0.103 0.000 0.631 611 A CB -0.672 18.243 19.000 -0.143 0.000 0.814 611 A HN 0.563 nan 8.150 nan 0.000 0.446 612 Q N -1.470 118.300 119.800 -0.050 0.000 2.482 612 Q HA 0.224 4.560 4.340 -0.007 0.000 0.209 612 Q C 1.054 177.074 176.000 0.033 0.000 0.961 612 Q CA 0.352 56.145 55.803 -0.016 0.000 0.945 612 Q CB -0.086 28.634 28.738 -0.031 0.000 1.012 612 Q HN 0.899 nan 8.270 nan 0.000 0.515 613 G N 1.561 110.391 108.800 0.050 0.000 2.136 613 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.242 613 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.242 613 G C -0.095 174.871 174.900 0.111 0.000 0.989 613 G CA 0.051 45.201 45.100 0.083 0.000 0.682 613 G HN 0.411 nan 8.290 nan 0.000 0.522 614 L N 0.517 121.813 121.223 0.122 0.000 2.416 614 L HA 0.707 5.043 4.340 -0.007 0.000 0.272 614 L C 0.384 177.333 176.870 0.132 0.000 1.161 614 L CA -0.577 54.354 54.840 0.152 0.000 0.845 614 L CB 0.398 42.573 42.059 0.193 0.000 1.119 614 L HN 0.127 nan 8.230 nan 0.000 0.464 615 R N 4.463 125.040 120.500 0.129 0.000 2.892 615 R HA 0.513 4.848 4.340 -0.007 0.000 0.265 615 R C -0.956 175.300 176.300 -0.073 0.000 1.025 615 R CA -1.075 55.020 56.100 -0.007 0.000 0.982 615 R CB 1.419 31.787 30.300 0.112 0.000 1.185 615 R HN 0.693 nan 8.270 nan 0.000 0.484 616 L N 2.822 123.732 121.223 -0.522 0.000 2.490 616 L HA 0.051 4.387 4.340 -0.007 0.000 0.274 616 L C 0.362 177.218 176.870 -0.024 0.000 1.201 616 L CA -0.088 54.330 54.840 -0.702 0.000 0.869 616 L CB -0.214 40.897 42.059 -1.580 0.000 1.123 616 L HN 0.512 nan 8.230 nan 0.000 0.484 617 Y N 1.417 121.764 120.300 0.078 0.000 2.385 617 Y HA 0.228 4.774 4.550 -0.007 0.000 0.346 617 Y C 0.515 176.511 175.900 0.160 0.000 1.270 617 Y CA -1.224 56.954 58.100 0.131 0.000 1.472 617 Y CB 0.217 38.685 38.460 0.015 0.000 1.354 617 Y HN 0.478 nan 8.280 nan 0.000 0.611 618 R N 3.419 123.764 120.500 -0.259 0.000 2.351 618 R HA 0.259 4.595 4.340 -0.007 0.000 0.318 618 R C -2.612 173.603 176.300 -0.141 0.000 1.055 618 R CA -1.585 54.134 56.100 -0.635 0.000 0.968 618 R CB -0.090 29.551 30.300 -1.098 0.000 0.974 618 R HN 0.518 nan 8.270 nan 0.000 0.439 619 P HA 0.043 nan 4.420 nan 0.000 0.269 619 P C -0.283 176.945 177.300 -0.120 0.000 1.209 619 P CA -0.033 62.963 63.100 -0.173 0.000 0.776 619 P CB 0.604 32.084 31.700 -0.365 0.000 0.876 620 H N 0.845 119.919 119.070 0.007 0.000 2.390 620 H HA -0.135 4.417 4.556 -0.007 0.000 0.298 620 H C 1.502 176.830 175.328 0.001 0.000 1.106 620 H CA 1.315 57.358 56.048 -0.009 0.000 1.297 620 H CB -0.361 29.396 29.762 -0.008 0.000 1.375 620 H HN 0.310 nan 8.280 nan 0.000 0.509 621 L N 0.014 121.329 121.223 0.154 0.000 2.395 621 L HA 0.064 4.400 4.340 -0.007 0.000 0.218 621 L C 1.107 178.093 176.870 0.193 0.000 1.130 621 L CA -0.219 54.732 54.840 0.184 0.000 0.826 621 L CB 0.001 42.190 42.059 0.216 0.000 0.941 621 L HN 0.184 nan 8.230 nan 0.000 0.451 622 A N 0.272 123.100 122.820 0.014 0.000 2.362 622 A HA 0.412 4.728 4.320 -0.007 0.000 0.276 622 A C 0.653 178.151 177.584 -0.144 0.000 1.153 622 A CA -0.342 51.525 52.037 -0.284 0.000 0.813 622 A CB 0.299 19.040 19.000 -0.431 0.000 1.081 622 A HN 0.288 nan 8.150 nan 0.000 0.507 623 S N 2.103 117.727 115.700 -0.127 0.000 2.617 623 S HA 0.168 4.634 4.470 -0.007 0.000 0.259 623 S C 0.711 175.283 174.600 -0.046 0.000 1.301 623 S CA -0.147 58.018 58.200 -0.058 0.000 0.984 623 S CB 0.510 63.691 63.200 -0.031 0.000 0.954 623 S HN 0.665 nan 8.310 nan 0.000 0.572 624 E N 0.983 121.174 120.200 -0.015 0.000 2.110 624 E HA -0.106 4.240 4.350 -0.007 0.000 0.193 624 E C 1.895 178.507 176.600 0.020 0.000 0.988 624 E CA 0.974 57.386 56.400 0.020 0.000 0.804 624 E CB -0.225 29.480 29.700 0.008 0.000 0.745 624 E HN 0.578 nan 8.360 nan 0.000 0.458 625 K N 0.690 121.084 120.400 -0.011 0.000 2.057 625 K HA -0.073 4.243 4.320 -0.007 0.000 0.207 625 K C 2.335 178.908 176.600 -0.046 0.000 1.049 625 K CA 0.681 56.955 56.287 -0.023 0.000 0.931 625 K CB -0.542 31.948 32.500 -0.017 0.000 0.714 625 K HN 0.032 nan 8.250 nan 0.000 0.440 626 V N 0.714 120.582 119.914 -0.077 0.000 2.295 626 V HA -0.253 3.863 4.120 -0.007 0.000 0.246 626 V C 2.227 178.242 176.094 -0.130 0.000 1.049 626 V CA 1.639 63.848 62.300 -0.152 0.000 1.024 626 V CB -0.614 30.996 31.823 -0.355 0.000 0.648 626 V HN 0.199 nan 8.190 nan 0.000 0.447 627 Y N 1.634 121.807 120.300 -0.212 0.000 2.181 627 Y HA -0.260 4.285 4.550 -0.007 0.000 0.288 627 Y C 2.657 178.481 175.900 -0.127 0.000 1.146 627 Y CA 2.088 60.094 58.100 -0.157 0.000 1.164 627 Y CB -0.813 37.587 38.460 -0.100 0.000 0.982 627 Y HN 0.256 nan 8.280 nan 0.000 0.515 628 T N 1.123 115.586 114.554 -0.151 0.000 2.737 628 T HA -0.220 4.125 4.350 -0.007 0.000 0.269 628 T C 2.015 176.587 174.700 -0.213 0.000 1.040 628 T CA 1.986 63.966 62.100 -0.199 0.000 1.142 628 T CB -0.410 68.397 68.868 -0.100 0.000 0.861 628 T HN 0.362 nan 8.240 nan 0.000 0.456 629 I N 1.516 121.973 120.570 -0.189 0.000 2.193 629 I HA -0.175 3.991 4.170 -0.007 0.000 0.240 629 I C 2.666 178.602 176.117 -0.303 0.000 1.084 629 I CA 1.417 62.615 61.300 -0.170 0.000 1.365 629 I CB -0.459 37.495 38.000 -0.078 0.000 1.064 629 I HN 0.343 nan 8.210 nan 0.000 0.410 630 M N -0.420 118.932 119.600 -0.414 0.000 2.117 630 M HA -0.246 4.230 4.480 -0.007 0.000 0.262 630 M C 2.527 177.978 176.300 -1.415 0.000 1.065 630 M CA 1.958 56.815 55.300 -0.738 0.000 1.114 630 M CB -1.180 31.100 32.600 -0.534 0.000 1.361 630 M HN 0.114 nan 8.290 nan 0.000 0.408 631 Y N 2.565 122.088 120.300 -1.296 0.000 2.207 631 Y HA -0.262 4.284 4.550 -0.007 0.000 0.287 631 Y C 2.904 178.349 175.900 -0.758 0.000 1.156 631 Y CA 2.401 59.804 58.100 -1.161 0.000 1.182 631 Y CB -0.305 37.609 38.460 -0.909 0.000 0.979 631 Y HN 0.597 nan 8.280 nan 0.000 0.521 632 S N -1.712 113.734 115.700 -0.423 0.000 2.442 632 S HA -0.218 4.248 4.470 -0.007 0.000 0.236 632 S C 1.884 176.292 174.600 -0.320 0.000 1.007 632 S CA 1.234 59.288 58.200 -0.243 0.000 0.965 632 S CB -1.427 61.688 63.200 -0.142 0.000 0.773 632 S HN 0.529 nan 8.310 nan 0.000 0.504 633 C N 0.266 119.225 119.300 -0.568 0.000 2.472 633 C HA 0.162 4.618 4.460 -0.007 0.000 0.278 633 C C 1.211 175.936 174.990 -0.443 0.000 1.447 633 C CA -0.519 58.214 59.018 -0.475 0.000 1.773 633 C CB -1.638 25.792 27.740 -0.517 0.000 1.793 633 C HN 0.757 nan 8.230 nan 0.000 0.544 634 W N -0.096 120.824 121.300 -0.633 0.000 3.067 634 W HA 0.299 4.955 4.660 -0.007 0.000 0.417 634 W C 0.840 177.106 176.519 -0.421 0.000 1.029 634 W CA -0.980 55.728 57.345 -1.062 0.000 1.992 634 W CB -1.510 27.075 29.460 -1.457 0.000 1.122 634 W HN 0.381 nan 8.180 nan 0.000 0.681 635 H N 1.820 120.845 119.070 -0.076 0.000 2.964 635 H HA -0.052 4.499 4.556 -0.007 0.000 0.328 635 H C 1.357 176.799 175.328 0.191 0.000 1.030 635 H CA 1.300 57.366 56.048 0.030 0.000 1.445 635 H CB 0.984 30.756 29.762 0.016 0.000 1.449 635 H HN 0.188 nan 8.280 nan 0.000 0.581 636 E N 3.830 124.227 120.200 0.327 0.000 2.130 636 E HA -0.155 4.191 4.350 -0.007 0.000 0.196 636 E C -0.200 176.587 176.600 0.311 0.000 0.998 636 E CA 1.058 57.644 56.400 0.310 0.000 0.806 636 E CB 0.222 30.028 29.700 0.176 0.000 0.738 636 E HN 0.493 nan 8.360 nan 0.000 0.459 637 K N -0.062 120.585 120.400 0.410 0.000 2.276 637 K HA 0.243 4.559 4.320 -0.007 0.000 0.285 637 K C 0.483 177.134 176.600 0.085 0.000 1.062 637 K CA 0.003 56.390 56.287 0.167 0.000 0.918 637 K CB 1.611 34.147 32.500 0.061 0.000 1.055 637 K HN 0.056 nan 8.250 nan 0.000 0.477 638 A N 3.723 126.592 122.820 0.082 0.000 1.908 638 A HA -0.218 4.098 4.320 -0.007 0.000 0.218 638 A C 1.588 179.174 177.584 0.003 0.000 1.181 638 A CA 1.957 54.035 52.037 0.068 0.000 0.627 638 A CB -0.348 18.689 19.000 0.061 0.000 0.818 638 A HN 0.932 nan 8.150 nan 0.000 0.445 639 D N -0.322 120.062 120.400 -0.027 0.000 2.309 639 D HA -0.151 4.485 4.640 -0.007 0.000 0.212 639 D C 1.056 177.286 176.300 -0.116 0.000 0.968 639 D CA 1.003 54.970 54.000 -0.056 0.000 0.882 639 D CB -0.402 40.372 40.800 -0.044 0.000 0.918 639 D HN 0.503 nan 8.370 nan 0.000 0.503 640 E N 0.370 120.442 120.200 -0.213 0.000 2.474 640 E HA 0.081 4.427 4.350 -0.007 0.000 0.194 640 E C 0.464 176.915 176.600 -0.249 0.000 1.041 640 E CA -0.070 56.105 56.400 -0.375 0.000 0.874 640 E CB 0.438 29.526 29.700 -1.021 0.000 0.914 640 E HN 0.388 nan 8.360 nan 0.000 0.498 641 R N 2.029 122.454 120.500 -0.125 0.000 2.539 641 R HA 0.178 4.514 4.340 -0.007 0.000 0.275 641 R C -2.075 174.163 176.300 -0.103 0.000 1.077 641 R CA -1.429 54.630 56.100 -0.069 0.000 1.097 641 R CB 0.153 30.449 30.300 -0.007 0.000 1.018 641 R HN -0.029 nan 8.270 nan 0.000 0.483 642 P HA 0.017 nan 4.420 nan 0.000 0.275 642 P C -0.350 176.825 177.300 -0.207 0.000 1.266 642 P CA -0.348 62.669 63.100 -0.138 0.000 0.793 642 P CB 0.511 32.133 31.700 -0.130 0.000 1.074 643 T N -3.057 111.389 114.554 -0.181 0.000 2.862 643 T HA 0.299 4.645 4.350 -0.007 0.000 0.276 643 T C 1.058 175.587 174.700 -0.284 0.000 0.974 643 T CA -0.270 61.701 62.100 -0.215 0.000 0.966 643 T CB -0.071 68.751 68.868 -0.078 0.000 1.072 643 T HN 0.091 nan 8.240 nan 0.000 0.538 644 F N 0.099 119.987 119.950 -0.102 0.000 2.234 644 F HA 0.176 4.699 4.527 -0.007 0.000 0.299 644 F C 2.598 178.325 175.800 -0.122 0.000 1.087 644 F CA 0.860 58.759 58.000 -0.168 0.000 1.340 644 F CB -0.517 38.357 39.000 -0.209 0.000 1.031 644 F HN 0.599 nan 8.300 nan 0.000 0.500 645 K N 0.749 121.193 120.400 0.073 0.000 2.032 645 K HA -0.195 4.121 4.320 -0.007 0.000 0.209 645 K C 2.044 178.649 176.600 0.009 0.000 1.048 645 K CA 1.694 58.001 56.287 0.034 0.000 0.927 645 K CB -0.377 32.136 32.500 0.022 0.000 0.712 645 K HN 0.199 nan 8.250 nan 0.000 0.441 646 I N 0.921 121.479 120.570 -0.019 0.000 2.179 646 I HA -0.321 3.845 4.170 -0.007 0.000 0.242 646 I C 2.183 178.288 176.117 -0.020 0.000 1.088 646 I CA 1.200 62.484 61.300 -0.027 0.000 1.357 646 I CB -0.230 37.741 38.000 -0.049 0.000 1.051 646 I HN 0.182 nan 8.210 nan 0.000 0.409 647 L N -0.172 121.029 121.223 -0.035 0.000 2.083 647 L HA -0.234 4.102 4.340 -0.007 0.000 0.209 647 L C 2.559 179.452 176.870 0.038 0.000 1.083 647 L CA 0.893 55.731 54.840 -0.003 0.000 0.752 647 L CB -0.521 41.518 42.059 -0.033 0.000 0.899 647 L HN 0.300 nan 8.230 nan 0.000 0.433 648 L N -0.055 121.186 121.223 0.031 0.000 2.017 648 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 648 L C 2.831 179.724 176.870 0.038 0.000 1.073 648 L CA 2.289 57.154 54.840 0.040 0.000 0.745 648 L CB -0.723 41.354 42.059 0.030 0.000 0.894 648 L HN 0.389 nan 8.230 nan 0.000 0.432 649 S N -0.768 114.947 115.700 0.025 0.000 2.382 649 S HA -0.181 4.285 4.470 -0.007 0.000 0.228 649 S C 1.860 176.473 174.600 0.022 0.000 1.027 649 S CA 1.189 59.402 58.200 0.021 0.000 0.991 649 S CB -0.839 62.369 63.200 0.012 0.000 0.823 649 S HN 0.572 nan 8.310 nan 0.000 0.469 650 N N 2.022 120.733 118.700 0.020 0.000 2.120 650 N HA 0.051 4.786 4.740 -0.007 0.000 0.188 650 N C 1.761 177.291 175.510 0.034 0.000 1.024 650 N CA 1.589 54.650 53.050 0.018 0.000 0.852 650 N CB -0.588 37.904 38.487 0.008 0.000 1.003 650 N HN 0.497 nan 8.380 nan 0.000 0.424 651 I N 0.743 121.348 120.570 0.058 0.000 2.202 651 I HA -0.211 3.955 4.170 -0.007 0.000 0.242 651 I C 1.989 178.143 176.117 0.062 0.000 1.091 651 I CA 0.737 62.084 61.300 0.078 0.000 1.368 651 I CB -0.161 37.912 38.000 0.122 0.000 1.058 651 I HN 0.044 nan 8.210 nan 0.000 0.410 652 L N 0.152 121.405 121.223 0.051 0.000 2.046 652 L HA -0.254 4.081 4.340 -0.007 0.000 0.208 652 L C 2.177 179.067 176.870 0.034 0.000 1.077 652 L CA 1.289 56.153 54.840 0.041 0.000 0.747 652 L CB -0.685 41.394 42.059 0.034 0.000 0.896 652 L HN 0.238 nan 8.230 nan 0.000 0.432 653 D N -0.271 120.146 120.400 0.028 0.000 2.092 653 D HA -0.168 4.468 4.640 -0.007 0.000 0.193 653 D C 2.326 178.640 176.300 0.023 0.000 0.994 653 D CA 1.337 55.350 54.000 0.022 0.000 0.828 653 D CB -0.280 40.529 40.800 0.015 0.000 0.963 653 D HN 0.065 nan 8.370 nan 0.000 0.450 654 V N 0.878 120.808 119.914 0.027 0.000 2.407 654 V HA -0.233 3.883 4.120 -0.007 0.000 0.248 654 V C 2.486 178.602 176.094 0.038 0.000 1.055 654 V CA 1.296 63.612 62.300 0.027 0.000 1.049 654 V CB -0.384 31.454 31.823 0.025 0.000 0.662 654 V HN 0.211 nan 8.190 nan 0.000 0.455 655 M N -0.381 119.246 119.600 0.046 0.000 2.117 655 M HA -0.192 4.284 4.480 -0.007 0.000 0.262 655 M C 1.866 178.188 176.300 0.037 0.000 1.065 655 M CA 1.866 57.195 55.300 0.049 0.000 1.114 655 M CB -0.277 32.354 32.600 0.052 0.000 1.361 655 M HN 0.314 nan 8.290 nan 0.000 0.408 656 D N -0.014 120.404 120.400 0.031 0.000 2.144 656 D HA -0.139 4.497 4.640 -0.007 0.000 0.200 656 D C 1.804 178.118 176.300 0.022 0.000 0.978 656 D CA 1.274 55.288 54.000 0.024 0.000 0.833 656 D CB -0.152 40.661 40.800 0.021 0.000 0.961 656 D HN 0.520 nan 8.370 nan 0.000 0.470 657 E N 0.486 120.699 120.200 0.022 0.000 2.051 657 E HA -0.044 4.302 4.350 -0.007 0.000 0.189 657 E C 1.268 177.881 176.600 0.022 0.000 0.979 657 E CA 0.497 56.908 56.400 0.019 0.000 0.803 657 E CB 0.082 29.791 29.700 0.015 0.000 0.761 657 E HN 0.296 nan 8.360 nan 0.000 0.451 658 E N 0.301 120.518 120.200 0.029 0.000 2.445 658 E HA 0.093 4.439 4.350 -0.007 0.000 0.189 658 E C -0.086 176.537 176.600 0.037 0.000 1.069 658 E CA -0.180 56.240 56.400 0.034 0.000 0.871 658 E CB 0.664 30.390 29.700 0.044 0.000 0.991 658 E HN -0.085 nan 8.360 nan 0.000 0.481 659 S N 0.000 115.719 115.700 0.032 0.000 2.498 659 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 659 S CA 0.000 58.218 58.200 0.031 0.000 1.107 659 S CB 0.000 63.222 63.200 0.037 0.000 0.593 659 S HN 0.000 nan 8.310 nan 0.000 0.517