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 2etm_1_A DATA FIRST_RESID 415 DATA SEQUENCE YEIQRERIEL GRCIGEGQFG DVHQGIYMSP ENPALAVAIK TCKNCTSDSV DATA SEQUENCE REKFLQEALT MRQFDHPHIV KLIGVITENP VWIIMELCTL GELRSFLQVR DATA SEQUENCE KYSLDLASLI LYAYQLSTAL AYLESKRFVH RDIAARNVLV SSNDCVKLGD DATA SEQUENCE FGLSRYMEXX XXXXXXXXKL PIKWMAPESI NFRRFTSASD VWMFGVCMWE DATA SEQUENCE ILMHGVKPFQ GVKNNDVIGR IENGERLPMP PNCPPTLYSL MTKCWAYDPS DATA SEQUENCE RRPRFTELKA QLSTILEEEK AQ 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 415 Y HA 0.000 nan 4.550 nan 0.000 0.201 415 Y C 0.000 175.857 175.900 -0.072 0.000 1.272 415 Y CA 0.000 58.056 58.100 -0.072 0.000 1.940 415 Y CB 0.000 38.406 38.460 -0.091 0.000 1.050 416 E N 2.131 122.382 120.200 0.085 0.000 2.529 416 E HA 0.198 4.332 4.350 -0.359 0.000 0.259 416 E C 0.080 176.694 176.600 0.023 0.000 0.966 416 E CA 0.602 57.025 56.400 0.038 0.000 0.937 416 E CB 0.316 30.029 29.700 0.021 0.000 0.923 416 E HN 0.201 nan 8.360 nan 0.000 0.468 417 I N 2.629 123.208 120.570 0.015 0.000 3.449 417 I HA 0.315 4.270 4.170 -0.359 0.000 0.294 417 I C -0.182 175.971 176.117 0.059 0.000 1.163 417 I CA -0.742 60.574 61.300 0.026 0.000 1.010 417 I CB 1.263 39.241 38.000 -0.036 0.000 1.307 417 I HN 0.626 nan 8.210 nan 0.000 0.518 418 Q N 0.773 120.645 119.800 0.120 0.000 2.274 418 Q HA 0.497 4.622 4.340 -0.359 0.000 0.268 418 Q C -0.000 176.068 176.000 0.114 0.000 1.015 418 Q CA -0.801 55.050 55.803 0.081 0.000 0.775 418 Q CB 2.140 30.923 28.738 0.075 0.000 1.256 418 Q HN 0.469 nan 8.270 nan 0.000 0.442 419 R N 1.713 122.233 120.500 0.034 0.000 2.153 419 R HA -0.302 3.823 4.340 -0.359 0.000 0.252 419 R C 1.410 177.779 176.300 0.115 0.000 1.158 419 R CA 2.126 58.264 56.100 0.062 0.000 0.975 419 R CB -0.490 29.742 30.300 -0.113 0.000 0.871 419 R HN 0.814 nan 8.270 nan 0.000 0.450 420 E N 1.758 121.998 120.200 0.068 0.000 2.339 420 E HA -0.199 3.936 4.350 -0.359 0.000 0.201 420 E C 1.305 177.942 176.600 0.061 0.000 1.015 420 E CA 1.486 57.919 56.400 0.054 0.000 0.841 420 E CB 0.012 29.730 29.700 0.031 0.000 0.754 420 E HN 0.407 nan 8.360 nan 0.000 0.508 421 R N -0.648 119.919 120.500 0.111 0.000 2.437 421 R HA 0.385 4.510 4.340 -0.359 0.000 0.257 421 R C -0.186 176.193 176.300 0.132 0.000 0.927 421 R CA -0.187 55.936 56.100 0.038 0.000 1.078 421 R CB 0.689 30.962 30.300 -0.045 0.000 1.161 421 R HN 0.149 nan 8.270 nan 0.000 0.529 422 I N 1.128 121.844 120.570 0.244 0.000 2.460 422 I HA 0.180 4.135 4.170 -0.359 0.000 0.298 422 I C -0.103 176.126 176.117 0.187 0.000 0.989 422 I CA -0.521 60.950 61.300 0.285 0.000 1.173 422 I CB 1.742 39.987 38.000 0.408 0.000 1.338 422 I HN -0.086 nan 8.210 nan 0.000 0.456 423 E N 6.800 127.074 120.200 0.123 0.000 2.207 423 E HA 0.301 4.436 4.350 -0.359 0.000 0.250 423 E C -1.293 175.318 176.600 0.018 0.000 0.890 423 E CA -0.903 55.538 56.400 0.068 0.000 0.749 423 E CB 1.810 31.538 29.700 0.045 0.000 1.193 423 E HN 0.300 nan 8.360 nan 0.000 0.423 424 L N 1.937 123.144 121.223 -0.027 0.000 2.499 424 L HA 0.284 4.409 4.340 -0.359 0.000 0.273 424 L C 1.091 177.924 176.870 -0.062 0.000 1.195 424 L CA 0.433 55.190 54.840 -0.139 0.000 0.882 424 L CB 0.168 42.069 42.059 -0.264 0.000 1.133 424 L HN 0.537 nan 8.230 nan 0.000 0.483 425 G N 1.914 110.705 108.800 -0.015 0.000 3.257 425 G HA2 0.456 4.201 3.960 -0.359 0.000 0.205 425 G HA3 0.456 4.201 3.960 -0.359 0.000 0.205 425 G C -0.832 174.149 174.900 0.136 0.000 1.234 425 G CA -1.018 44.109 45.100 0.045 0.000 0.918 425 G HN 0.574 nan 8.290 nan 0.000 0.602 426 R N -0.631 119.927 120.500 0.097 0.000 2.538 426 R HA 0.110 4.235 4.340 -0.359 0.000 0.282 426 R C 0.310 176.634 176.300 0.040 0.000 1.009 426 R CA -0.233 55.918 56.100 0.085 0.000 1.063 426 R CB -0.246 30.074 30.300 0.033 0.000 0.945 426 R HN 0.470 nan 8.270 nan 0.000 0.414 427 C N 6.281 125.537 119.300 -0.073 0.000 2.642 427 C HA 0.097 4.342 4.460 -0.359 0.000 0.420 427 C C 1.526 176.398 174.990 -0.196 0.000 1.349 427 C CA -0.550 58.214 59.018 -0.423 0.000 1.821 427 C CB -0.549 26.940 27.740 -0.418 0.000 2.637 427 C HN 0.840 nan 8.230 nan 0.000 0.605 428 I N 4.372 124.829 120.570 -0.188 0.000 4.139 428 I HA 0.334 4.289 4.170 -0.359 0.000 0.335 428 I C 1.226 177.299 176.117 -0.074 0.000 1.327 428 I CA 1.146 62.393 61.300 -0.089 0.000 1.112 428 I CB -0.567 37.402 38.000 -0.053 0.000 1.058 428 I HN 1.028 nan 8.210 nan 0.000 0.396 429 G N 0.915 109.652 108.800 -0.105 0.000 2.336 429 G HA2 0.127 3.872 3.960 -0.359 0.000 0.300 429 G HA3 0.127 3.872 3.960 -0.359 0.000 0.300 429 G C -1.355 173.504 174.900 -0.069 0.000 1.375 429 G CA -0.829 44.231 45.100 -0.066 0.000 0.885 429 G HN 0.066 nan 8.290 nan 0.000 0.599 430 E N -0.509 119.668 120.200 -0.039 0.000 2.191 430 E HA 0.569 4.704 4.350 -0.359 0.000 0.278 430 E C 0.541 177.144 176.600 0.005 0.000 0.972 430 E CA -0.420 55.965 56.400 -0.024 0.000 0.804 430 E CB 2.136 31.820 29.700 -0.026 0.000 1.110 430 E HN 0.728 nan 8.360 nan 0.000 0.394 431 G N 0.635 109.459 108.800 0.040 0.000 2.642 431 G HA2 0.002 3.747 3.960 -0.359 0.000 0.291 431 G HA3 0.002 3.747 3.960 -0.359 0.000 0.291 431 G C 0.370 175.301 174.900 0.051 0.000 1.345 431 G CA -0.283 44.872 45.100 0.091 0.000 1.043 431 G HN 0.555 nan 8.290 nan 0.000 0.528 432 Q N -1.486 118.352 119.800 0.062 0.000 2.297 432 Q HA 0.034 4.159 4.340 -0.359 0.000 0.204 432 Q C 1.280 177.013 176.000 -0.444 0.000 0.962 432 Q CA 1.223 56.908 55.803 -0.197 0.000 0.879 432 Q CB -0.037 28.542 28.738 -0.266 0.000 0.947 432 Q HN 0.547 nan 8.270 nan 0.000 0.462 433 F N -1.797 118.186 119.950 0.056 0.000 2.727 433 F HA 0.398 4.706 4.527 -0.366 0.000 0.302 433 F C 0.905 176.641 175.800 -0.107 0.000 1.107 433 F CA 0.331 58.310 58.000 -0.035 0.000 1.277 433 F CB 1.426 40.375 39.000 -0.085 0.000 1.079 433 F HN 0.014 nan 8.300 nan 0.000 0.594 434 G N -0.886 107.975 108.800 0.102 0.000 2.342 434 G HA2 0.232 3.977 3.960 -0.359 0.000 0.297 434 G HA3 0.232 3.977 3.960 -0.359 0.000 0.297 434 G C -1.986 172.943 174.900 0.048 0.000 1.313 434 G CA -0.920 44.205 45.100 0.041 0.000 0.830 434 G HN -0.254 nan 8.290 nan 0.000 0.506 435 D N -0.562 119.855 120.400 0.028 0.000 2.362 435 D HA 0.464 4.888 4.640 -0.359 0.000 0.242 435 D C 0.129 176.414 176.300 -0.026 0.000 1.132 435 D CA 0.201 54.180 54.000 -0.035 0.000 0.907 435 D CB 1.811 42.565 40.800 -0.077 0.000 1.195 435 D HN 0.229 nan 8.370 nan 0.000 0.429 436 V N 1.935 121.779 119.914 -0.117 0.000 2.448 436 V HA 0.292 4.197 4.120 -0.359 0.000 0.295 436 V C -0.565 175.404 176.094 -0.208 0.000 1.025 436 V CA -0.665 61.595 62.300 -0.066 0.000 0.859 436 V CB 1.413 33.225 31.823 -0.018 0.000 0.988 436 V HN 0.478 nan 8.190 nan 0.000 0.431 437 H N 2.217 121.225 119.070 -0.105 0.000 2.569 437 H HA 0.586 4.927 4.556 -0.358 0.000 0.357 437 H C -0.012 175.261 175.328 -0.091 0.000 1.153 437 H CA -0.606 55.380 56.048 -0.105 0.000 1.193 437 H CB 1.656 31.322 29.762 -0.160 0.000 1.602 437 H HN 0.764 nan 8.280 nan 0.000 0.523 438 Q N 1.469 121.304 119.800 0.059 0.000 2.199 438 Q HA 0.720 4.845 4.340 -0.359 0.000 0.232 438 Q C -0.250 175.769 176.000 0.031 0.000 0.969 438 Q CA -0.653 55.167 55.803 0.029 0.000 0.925 438 Q CB 1.801 30.550 28.738 0.020 0.000 1.198 438 Q HN 0.792 nan 8.270 nan 0.000 0.494 439 G N 0.218 109.032 108.800 0.024 0.000 2.392 439 G HA2 0.412 4.157 3.960 -0.359 0.000 0.260 439 G HA3 0.412 4.157 3.960 -0.359 0.000 0.260 439 G C -1.715 173.211 174.900 0.043 0.000 1.226 439 G CA -0.379 44.735 45.100 0.024 0.000 0.913 439 G HN 1.148 nan 8.290 nan 0.000 0.483 440 I N -2.654 117.953 120.570 0.062 0.000 2.827 440 I HA 0.836 4.791 4.170 -0.359 0.000 0.298 440 I C -1.732 174.474 176.117 0.148 0.000 1.235 440 I CA -1.298 60.054 61.300 0.087 0.000 1.021 440 I CB 2.251 40.281 38.000 0.051 0.000 1.259 440 I HN 0.783 nan 8.210 nan 0.000 0.427 441 Y N 6.799 127.117 120.300 0.030 0.000 2.409 441 Y HA 0.853 5.190 4.550 -0.357 0.000 0.339 441 Y C -0.917 175.002 175.900 0.030 0.000 1.033 441 Y CA -1.408 56.717 58.100 0.041 0.000 1.094 441 Y CB 1.966 40.453 38.460 0.046 0.000 1.210 441 Y HN 0.797 nan 8.280 nan 0.000 0.456 442 M N 4.397 123.592 119.600 -0.674 0.000 2.183 442 M HA 0.548 4.813 4.480 -0.359 0.000 0.277 442 M C -1.558 174.366 176.300 -0.626 0.000 0.995 442 M CA -0.829 54.167 55.300 -0.506 0.000 0.969 442 M CB 1.755 34.224 32.600 -0.217 0.000 1.659 442 M HN 0.505 nan 8.290 nan 0.000 0.462 443 S N 2.619 118.024 115.700 -0.492 0.000 2.442 443 S HA 0.646 4.901 4.470 -0.359 0.000 0.297 443 S C -2.427 172.087 174.600 -0.143 0.000 1.131 443 S CA -1.136 56.894 58.200 -0.283 0.000 1.092 443 S CB 0.993 64.116 63.200 -0.129 0.000 0.998 443 S HN 0.564 nan 8.310 nan 0.000 0.478 444 P HA -0.265 nan 4.420 nan 0.000 0.240 444 P C 0.947 178.218 177.300 -0.048 0.000 0.874 444 P CA 1.201 64.263 63.100 -0.063 0.000 1.103 444 P CB 0.018 31.693 31.700 -0.042 0.000 0.713 445 E N -0.282 119.898 120.200 -0.032 0.000 2.499 445 E HA -0.096 4.039 4.350 -0.359 0.000 0.207 445 E C 0.492 177.079 176.600 -0.021 0.000 1.175 445 E CA 0.516 56.902 56.400 -0.023 0.000 0.932 445 E CB -1.394 28.296 29.700 -0.016 0.000 0.906 445 E HN 0.329 nan 8.360 nan 0.000 0.556 446 N N 1.543 120.225 118.700 -0.030 0.000 2.321 446 N HA 0.168 4.693 4.740 -0.359 0.000 0.299 446 N C -2.658 172.834 175.510 -0.029 0.000 1.048 446 N CA -1.894 51.143 53.050 -0.022 0.000 0.836 446 N CB 2.349 40.828 38.487 -0.013 0.000 1.269 446 N HN -0.229 nan 8.380 nan 0.000 0.486 447 P HA 0.030 nan 4.420 nan 0.000 0.266 447 P C -0.728 176.563 177.300 -0.015 0.000 1.193 447 P CA -0.195 62.897 63.100 -0.012 0.000 0.770 447 P CB 0.519 32.219 31.700 -0.000 0.000 0.836 448 A N 3.641 126.449 122.820 -0.019 0.000 2.401 448 A HA 0.483 4.587 4.320 -0.359 0.000 0.259 448 A C 0.399 177.996 177.584 0.022 0.000 1.103 448 A CA -0.515 51.511 52.037 -0.018 0.000 0.789 448 A CB -0.433 18.554 19.000 -0.021 0.000 1.035 448 A HN 0.659 nan 8.150 nan 0.000 0.491 449 L N 0.789 122.049 121.223 0.062 0.000 2.365 449 L HA 0.911 5.036 4.340 -0.359 0.000 0.273 449 L C 0.141 177.062 176.870 0.086 0.000 1.000 449 L CA -0.875 54.011 54.840 0.077 0.000 0.819 449 L CB 1.797 43.918 42.059 0.102 0.000 1.284 449 L HN 0.734 nan 8.230 nan 0.000 0.418 450 A N 2.991 125.845 122.820 0.056 0.000 2.425 450 A HA 0.668 4.773 4.320 -0.359 0.000 0.242 450 A C 0.058 177.674 177.584 0.053 0.000 1.077 450 A CA 0.321 52.387 52.037 0.049 0.000 0.781 450 A CB 0.527 19.545 19.000 0.030 0.000 1.020 450 A HN 1.622 nan 8.150 nan 0.000 0.494 451 V N -2.380 117.563 119.914 0.048 0.000 3.204 451 V HA 0.869 4.774 4.120 -0.359 0.000 0.298 451 V C -0.245 175.860 176.094 0.019 0.000 1.328 451 V CA -0.459 61.863 62.300 0.036 0.000 1.035 451 V CB 1.142 32.998 31.823 0.054 0.000 1.095 451 V HN 1.954 nan 8.190 nan 0.000 0.442 452 A N 2.575 125.399 122.820 0.007 0.000 2.312 452 A HA 0.955 5.060 4.320 -0.359 0.000 0.328 452 A C -0.863 176.712 177.584 -0.014 0.000 1.158 452 A CA -0.602 51.435 52.037 -0.000 0.000 0.821 452 A CB 0.917 19.920 19.000 0.004 0.000 1.170 452 A HN 1.052 nan 8.150 nan 0.000 0.490 453 I N 1.881 122.425 120.570 -0.044 0.000 2.420 453 I HA 0.270 4.225 4.170 -0.359 0.000 0.282 453 I C 0.111 176.189 176.117 -0.065 0.000 1.019 453 I CA 0.041 61.275 61.300 -0.110 0.000 1.130 453 I CB 1.653 39.437 38.000 -0.359 0.000 1.262 453 I HN 0.543 nan 8.210 nan 0.000 0.454 454 K N 4.257 124.691 120.400 0.057 0.000 2.234 454 K HA 0.561 4.666 4.320 -0.359 0.000 0.282 454 K C 0.272 177.048 176.600 0.292 0.000 1.039 454 K CA -0.336 56.069 56.287 0.196 0.000 0.928 454 K CB 1.123 33.790 32.500 0.278 0.000 1.039 454 K HN 0.737 nan 8.250 nan 0.000 0.470 455 T N -1.561 113.098 114.554 0.175 0.000 2.940 455 T HA 0.449 4.584 4.350 -0.359 0.000 0.288 455 T C -0.649 173.959 174.700 -0.154 0.000 1.045 455 T CA -0.866 61.298 62.100 0.108 0.000 1.018 455 T CB 1.539 70.430 68.868 0.038 0.000 1.151 455 T HN 0.668 nan 8.240 nan 0.000 0.529 456 C N 3.387 122.495 119.300 -0.321 0.000 2.660 456 C HA 0.506 4.751 4.460 -0.359 0.000 0.336 456 C C 1.371 176.255 174.990 -0.177 0.000 1.058 456 C CA -0.651 58.048 59.018 -0.533 0.000 1.368 456 C CB -0.438 26.450 27.740 -1.420 0.000 1.884 456 C HN 1.170 nan 8.230 nan 0.000 0.454 457 K N 2.707 123.070 120.400 -0.062 0.000 2.097 457 K HA -0.113 3.992 4.320 -0.359 0.000 0.206 457 K C 0.686 177.281 176.600 -0.008 0.000 1.049 457 K CA 1.968 58.250 56.287 -0.009 0.000 0.933 457 K CB -0.201 32.305 32.500 0.011 0.000 0.717 457 K HN 0.776 nan 8.250 nan 0.000 0.442 458 N N 0.068 118.765 118.700 -0.005 0.000 2.346 458 N HA 0.100 4.625 4.740 -0.359 0.000 0.225 458 N C 0.112 175.631 175.510 0.015 0.000 1.144 458 N CA -0.499 52.559 53.050 0.014 0.000 0.837 458 N CB 0.328 38.834 38.487 0.031 0.000 1.069 458 N HN 0.176 nan 8.380 nan 0.000 0.487 459 C N 0.326 119.614 119.300 -0.020 0.000 2.539 459 C HA -0.034 4.211 4.460 -0.359 0.000 0.271 459 C C 2.697 177.690 174.990 0.005 0.000 1.412 459 C CA 0.756 59.764 59.018 -0.016 0.000 1.729 459 C CB -1.526 26.173 27.740 -0.068 0.000 1.739 459 C HN 0.591 nan 8.230 nan 0.000 0.570 460 T N -2.155 112.402 114.554 0.004 0.000 2.962 460 T HA -0.093 4.041 4.350 -0.359 0.000 0.270 460 T C 0.971 175.680 174.700 0.014 0.000 1.088 460 T CA 0.974 63.078 62.100 0.005 0.000 1.127 460 T CB -0.222 68.648 68.868 0.003 0.000 0.883 460 T HN 0.438 nan 8.240 nan 0.000 0.493 461 S N 1.248 116.961 115.700 0.022 0.000 2.455 461 S HA 0.125 4.380 4.470 -0.359 0.000 0.278 461 S C 0.827 175.449 174.600 0.037 0.000 1.216 461 S CA -0.695 57.523 58.200 0.030 0.000 1.055 461 S CB 0.132 63.355 63.200 0.039 0.000 0.939 461 S HN 0.213 nan 8.310 nan 0.000 0.494 462 D N 3.562 123.980 120.400 0.030 0.000 2.133 462 D HA -0.151 4.274 4.640 -0.359 0.000 0.192 462 D C 2.082 178.409 176.300 0.044 0.000 1.001 462 D CA 1.801 55.820 54.000 0.031 0.000 0.844 462 D CB -0.657 40.157 40.800 0.023 0.000 0.944 462 D HN 0.638 nan 8.370 nan 0.000 0.447 463 S N 0.125 115.854 115.700 0.049 0.000 2.414 463 S HA -0.218 4.037 4.470 -0.359 0.000 0.225 463 S C 2.249 176.908 174.600 0.098 0.000 1.041 463 S CA 2.430 60.669 58.200 0.065 0.000 1.114 463 S CB -0.702 62.536 63.200 0.062 0.000 1.064 463 S HN 0.104 nan 8.310 nan 0.000 0.420 464 V N 2.821 122.807 119.914 0.120 0.000 2.439 464 V HA -0.204 3.701 4.120 -0.359 0.000 0.253 464 V C 2.807 178.991 176.094 0.150 0.000 1.074 464 V CA 2.419 64.837 62.300 0.197 0.000 1.076 464 V CB -1.038 30.894 31.823 0.181 0.000 0.664 464 V HN 0.514 nan 8.190 nan 0.000 0.461 465 R N -0.056 120.499 120.500 0.092 0.000 2.066 465 R HA -0.196 3.929 4.340 -0.359 0.000 0.232 465 R C 2.417 178.756 176.300 0.066 0.000 1.131 465 R CA 1.913 58.067 56.100 0.091 0.000 0.955 465 R CB -0.241 30.101 30.300 0.069 0.000 0.851 465 R HN 0.668 nan 8.270 nan 0.000 0.432 466 E N 0.613 120.840 120.200 0.045 0.000 2.058 466 E HA -0.226 3.909 4.350 -0.359 0.000 0.194 466 E C 1.735 178.334 176.600 -0.002 0.000 0.997 466 E CA 1.628 58.039 56.400 0.018 0.000 0.801 466 E CB 0.141 29.858 29.700 0.028 0.000 0.746 466 E HN 0.303 nan 8.360 nan 0.000 0.450 467 K N -0.432 119.990 120.400 0.037 0.000 2.148 467 K HA -0.145 3.960 4.320 -0.359 0.000 0.204 467 K C 2.031 178.509 176.600 -0.204 0.000 1.050 467 K CA 1.137 57.453 56.287 0.048 0.000 0.942 467 K CB -0.232 32.436 32.500 0.279 0.000 0.724 467 K HN 0.163 nan 8.250 nan 0.000 0.446 468 F N 1.612 121.177 119.950 -0.641 0.000 2.128 468 F HA -0.043 4.270 4.527 -0.356 0.000 0.295 468 F C 1.673 177.216 175.800 -0.427 0.000 1.100 468 F CA 1.120 58.528 58.000 -0.986 0.000 1.260 468 F CB -0.161 38.332 39.000 -0.845 0.000 1.009 468 F HN -0.156 nan 8.300 nan 0.000 0.476 469 L N 0.120 121.135 121.223 -0.347 0.000 2.376 469 L HA -0.134 3.991 4.340 -0.359 0.000 0.219 469 L C 2.325 179.031 176.870 -0.273 0.000 1.133 469 L CA 0.875 55.501 54.840 -0.356 0.000 0.816 469 L CB -0.695 41.275 42.059 -0.148 0.000 0.933 469 L HN 0.246 nan 8.230 nan 0.000 0.449 470 Q N 1.081 120.761 119.800 -0.200 0.000 2.152 470 Q HA -0.297 3.828 4.340 -0.359 0.000 0.206 470 Q C 1.995 177.919 176.000 -0.126 0.000 0.985 470 Q CA 2.076 57.806 55.803 -0.123 0.000 0.863 470 Q CB -0.108 28.594 28.738 -0.059 0.000 0.904 470 Q HN 0.513 nan 8.270 nan 0.000 0.422 471 E N -1.127 118.969 120.200 -0.173 0.000 2.153 471 E HA -0.211 3.924 4.350 -0.359 0.000 0.194 471 E C 1.594 178.095 176.600 -0.164 0.000 0.988 471 E CA 1.088 57.420 56.400 -0.113 0.000 0.811 471 E CB -0.225 29.396 29.700 -0.131 0.000 0.746 471 E HN 0.486 nan 8.360 nan 0.000 0.466 472 A N 0.815 123.481 122.820 -0.257 0.000 1.930 472 A HA -0.025 4.080 4.320 -0.359 0.000 0.215 472 A C 2.156 179.562 177.584 -0.296 0.000 1.176 472 A CA 0.600 52.463 52.037 -0.291 0.000 0.632 472 A CB -0.410 18.401 19.000 -0.316 0.000 0.819 472 A HN 0.288 nan 8.150 nan 0.000 0.445 473 L N -0.599 120.485 121.223 -0.231 0.000 2.017 473 L HA -0.172 3.953 4.340 -0.359 0.000 0.208 473 L C 2.795 179.525 176.870 -0.235 0.000 1.073 473 L CA 1.843 56.559 54.840 -0.206 0.000 0.745 473 L CB -1.154 40.824 42.059 -0.135 0.000 0.894 473 L HN 0.334 nan 8.230 nan 0.000 0.432 474 T N -0.108 114.337 114.554 -0.182 0.000 2.643 474 T HA -0.223 3.912 4.350 -0.359 0.000 0.264 474 T C 1.902 176.346 174.700 -0.425 0.000 1.045 474 T CA 1.581 63.570 62.100 -0.186 0.000 1.155 474 T CB -0.252 68.648 68.868 0.054 0.000 0.863 474 T HN 0.225 nan 8.240 nan 0.000 0.420 475 M N 0.557 119.937 119.600 -0.367 0.000 2.358 475 M HA -0.037 4.228 4.480 -0.359 0.000 0.264 475 M C 2.353 178.372 176.300 -0.467 0.000 1.064 475 M CA 1.065 56.091 55.300 -0.455 0.000 1.093 475 M CB -0.352 32.027 32.600 -0.369 0.000 1.401 475 M HN 0.076 nan 8.290 nan 0.000 0.440 476 R N 0.823 121.040 120.500 -0.471 0.000 2.293 476 R HA -0.160 3.965 4.340 -0.359 0.000 0.219 476 R C 1.491 177.583 176.300 -0.346 0.000 1.091 476 R CA 1.218 57.056 56.100 -0.436 0.000 1.004 476 R CB 0.048 30.092 30.300 -0.426 0.000 0.865 476 R HN 0.534 nan 8.270 nan 0.000 0.469 477 Q N -1.034 118.395 119.800 -0.618 0.000 2.408 477 Q HA 0.100 4.225 4.340 -0.359 0.000 0.205 477 Q C -0.405 175.212 176.000 -0.638 0.000 0.919 477 Q CA 0.207 55.600 55.803 -0.683 0.000 0.932 477 Q CB 0.463 28.611 28.738 -0.983 0.000 1.058 477 Q HN 0.188 nan 8.270 nan 0.000 0.517 478 F N 0.447 120.323 119.950 -0.124 0.000 2.523 478 F HA 0.442 4.773 4.527 -0.327 0.000 0.329 478 F C -0.038 175.756 175.800 -0.011 0.000 1.061 478 F CA -1.288 56.711 58.000 -0.000 0.000 0.967 478 F CB 1.509 40.448 39.000 -0.102 0.000 1.218 478 F HN -0.211 nan 8.300 nan 0.000 0.480 479 D N 1.306 121.846 120.400 0.234 0.000 2.351 479 D HA 0.108 4.533 4.640 -0.359 0.000 0.235 479 D C -1.785 174.400 176.300 -0.191 0.000 1.331 479 D CA -0.176 53.835 54.000 0.018 0.000 0.959 479 D CB 0.392 41.215 40.800 0.038 0.000 1.432 479 D HN 0.641 nan 8.370 nan 0.000 0.544 480 H N 3.680 122.545 119.070 -0.341 0.000 2.894 480 H HA 0.337 4.678 4.556 -0.358 0.000 0.367 480 H C -2.056 173.122 175.328 -0.251 0.000 1.144 480 H CA -1.547 54.231 56.048 -0.449 0.000 1.180 480 H CB 2.816 32.141 29.762 -0.729 0.000 1.758 480 H HN 0.076 nan 8.280 nan 0.000 0.541 481 P HA -0.105 nan 4.420 nan 0.000 0.223 481 P C 0.337 177.261 177.300 -0.626 0.000 1.144 481 P CA 1.204 63.948 63.100 -0.594 0.000 0.783 481 P CB 0.371 31.713 31.700 -0.596 0.000 0.771 482 H N -0.821 118.222 119.070 -0.045 0.000 2.481 482 H HA 0.431 4.764 4.556 -0.371 0.000 0.273 482 H C 0.295 175.721 175.328 0.163 0.000 1.145 482 H CA -0.271 55.857 56.048 0.132 0.000 0.964 482 H CB 0.453 30.325 29.762 0.183 0.000 1.722 482 H HN 0.192 nan 8.280 nan 0.000 0.573 483 I N 1.416 122.078 120.570 0.154 0.000 2.534 483 I HA 0.082 4.037 4.170 -0.359 0.000 0.286 483 I C 0.103 176.256 176.117 0.060 0.000 1.094 483 I CA -0.885 60.497 61.300 0.137 0.000 1.055 483 I CB 2.969 41.034 38.000 0.108 0.000 1.225 483 I HN -0.185 nan 8.210 nan 0.000 0.435 484 V N 5.957 125.925 119.914 0.090 0.000 2.678 484 V HA -0.140 3.765 4.120 -0.359 0.000 0.304 484 V C 0.601 176.687 176.094 -0.013 0.000 1.086 484 V CA 0.568 62.893 62.300 0.042 0.000 1.246 484 V CB -0.021 31.853 31.823 0.085 0.000 0.861 484 V HN 0.685 nan 8.190 nan 0.000 0.491 485 K N 4.450 124.831 120.400 -0.033 0.000 2.172 485 K HA 0.503 4.608 4.320 -0.359 0.000 0.276 485 K C -0.576 175.984 176.600 -0.068 0.000 1.013 485 K CA -0.857 55.399 56.287 -0.052 0.000 0.913 485 K CB 1.237 33.714 32.500 -0.038 0.000 1.055 485 K HN 0.529 nan 8.250 nan 0.000 0.461 486 L N 5.205 126.362 121.223 -0.111 0.000 2.395 486 L HA 0.260 4.385 4.340 -0.359 0.000 0.269 486 L C 0.266 177.089 176.870 -0.079 0.000 1.133 486 L CA 0.508 55.252 54.840 -0.161 0.000 0.812 486 L CB 0.816 42.676 42.059 -0.332 0.000 1.125 486 L HN 0.839 nan 8.230 nan 0.000 0.452 487 I N 2.085 122.614 120.570 -0.068 0.000 4.624 487 I HA 0.446 4.401 4.170 -0.359 0.000 0.327 487 I C 0.727 176.854 176.117 0.016 0.000 1.295 487 I CA 0.304 61.604 61.300 -0.000 0.000 1.267 487 I CB 0.637 38.601 38.000 -0.059 0.000 1.249 487 I HN 0.717 nan 8.210 nan 0.000 0.440 488 G N 1.278 110.046 108.800 -0.053 0.000 2.322 488 G HA2 0.484 4.229 3.960 -0.359 0.000 0.295 488 G HA3 0.484 4.229 3.960 -0.359 0.000 0.295 488 G C -1.733 173.133 174.900 -0.056 0.000 1.369 488 G CA -0.081 45.004 45.100 -0.024 0.000 0.821 488 G HN 0.043 nan 8.290 nan 0.000 0.536 489 V N -2.557 117.347 119.914 -0.017 0.000 3.012 489 V HA 0.789 4.694 4.120 -0.359 0.000 0.307 489 V C -0.674 175.440 176.094 0.033 0.000 1.166 489 V CA -1.036 61.265 62.300 0.001 0.000 0.974 489 V CB 1.905 33.695 31.823 -0.055 0.000 1.040 489 V HN 0.888 nan 8.190 nan 0.000 0.428 490 I N 3.492 124.104 120.570 0.070 0.000 2.479 490 I HA 0.238 4.193 4.170 -0.359 0.000 0.279 490 I C 1.574 177.681 176.117 -0.017 0.000 1.102 490 I CA -0.039 61.262 61.300 0.002 0.000 1.196 490 I CB 1.584 39.540 38.000 -0.073 0.000 1.427 490 I HN 0.964 nan 8.210 nan 0.000 0.503 491 T N -0.642 113.906 114.554 -0.011 0.000 3.098 491 T HA -0.101 4.034 4.350 -0.359 0.000 0.266 491 T C 1.211 175.896 174.700 -0.025 0.000 1.145 491 T CA 0.870 62.967 62.100 -0.006 0.000 1.092 491 T CB 0.257 69.120 68.868 -0.008 0.000 0.908 491 T HN 0.457 nan 8.240 nan 0.000 0.526 492 E N 2.098 122.262 120.200 -0.059 0.000 2.013 492 E HA 0.200 4.335 4.350 -0.359 0.000 0.196 492 E C 0.522 177.073 176.600 -0.082 0.000 0.964 492 E CA 0.573 56.932 56.400 -0.069 0.000 0.854 492 E CB 0.232 29.880 29.700 -0.086 0.000 0.816 492 E HN 0.480 nan 8.360 nan 0.000 0.489 493 N N -0.525 118.091 118.700 -0.140 0.000 4.526 493 N HA 0.062 4.587 4.740 -0.359 0.000 0.186 493 N C -2.896 172.480 175.510 -0.224 0.000 1.053 493 N CA -0.828 52.133 53.050 -0.148 0.000 1.091 493 N CB 0.765 39.203 38.487 -0.082 0.000 1.605 493 N HN 0.013 nan 8.380 nan 0.000 0.717 494 P HA 0.149 nan 4.420 nan 0.000 0.271 494 P C -0.178 176.967 177.300 -0.259 0.000 1.216 494 P CA -0.283 62.713 63.100 -0.174 0.000 0.771 494 P CB 0.748 32.423 31.700 -0.041 0.000 0.864 495 V N 4.180 124.069 119.914 -0.042 0.000 2.485 495 V HA 0.001 3.906 4.120 -0.359 0.000 0.287 495 V C 0.079 176.423 176.094 0.417 0.000 1.022 495 V CA 0.399 62.761 62.300 0.102 0.000 1.067 495 V CB -0.870 31.057 31.823 0.174 0.000 0.967 495 V HN 0.543 nan 8.190 nan 0.000 0.479 496 W N 4.959 126.374 121.300 0.193 0.000 2.844 496 W HA 0.676 5.122 4.660 -0.357 0.000 0.340 496 W C -0.452 176.153 176.519 0.142 0.000 1.093 496 W CA -1.665 55.814 57.345 0.223 0.000 1.212 496 W CB 1.402 30.932 29.460 0.117 0.000 1.422 496 W HN 0.284 nan 8.180 nan 0.000 0.515 497 I N 4.865 125.631 120.570 0.328 0.000 2.389 497 I HA 0.260 4.215 4.170 -0.359 0.000 0.288 497 I C -0.421 175.727 176.117 0.052 0.000 0.999 497 I CA -0.906 60.422 61.300 0.046 0.000 1.129 497 I CB 1.122 38.996 38.000 -0.210 0.000 1.288 497 I HN -0.016 nan 8.210 nan 0.000 0.444 498 I N 7.626 128.209 120.570 0.023 0.000 2.331 498 I HA 0.490 4.445 4.170 -0.359 0.000 0.292 498 I C 0.006 176.094 176.117 -0.049 0.000 0.998 498 I CA -0.438 60.861 61.300 -0.002 0.000 1.267 498 I CB 0.926 38.916 38.000 -0.017 0.000 1.386 498 I HN 0.620 nan 8.210 nan 0.000 0.476 499 M N 2.890 122.469 119.600 -0.035 0.000 2.569 499 M HA 0.544 4.809 4.480 -0.359 0.000 0.279 499 M C -0.225 176.064 176.300 -0.018 0.000 1.253 499 M CA -0.910 54.366 55.300 -0.040 0.000 0.867 499 M CB 2.502 35.074 32.600 -0.048 0.000 1.727 499 M HN 0.553 nan 8.290 nan 0.000 0.467 500 E N 1.732 121.921 120.200 -0.018 0.000 2.598 500 E HA -0.030 4.105 4.350 -0.359 0.000 0.273 500 E C -1.611 174.987 176.600 -0.004 0.000 1.029 500 E CA -0.005 56.390 56.400 -0.009 0.000 0.985 500 E CB 0.717 30.406 29.700 -0.017 0.000 0.988 500 E HN 0.659 nan 8.360 nan 0.000 0.460 501 L N 5.062 126.285 121.223 -0.000 0.000 2.307 501 L HA 0.334 4.459 4.340 -0.359 0.000 0.284 501 L C -1.250 175.614 176.870 -0.010 0.000 1.023 501 L CA -0.624 54.216 54.840 -0.000 0.000 0.810 501 L CB 1.140 43.204 42.059 0.009 0.000 1.231 501 L HN 0.704 nan 8.230 nan 0.000 0.423 502 C N 3.667 122.957 119.300 -0.016 0.000 2.206 502 C HA 0.204 4.449 4.460 -0.359 0.000 0.324 502 C C 1.902 176.873 174.990 -0.032 0.000 1.120 502 C CA -0.277 58.721 59.018 -0.034 0.000 1.546 502 C CB 0.126 27.839 27.740 -0.044 0.000 2.023 502 C HN 0.938 nan 8.230 nan 0.000 0.448 503 T N -0.083 114.456 114.554 -0.024 0.000 2.778 503 T HA -0.159 3.976 4.350 -0.359 0.000 0.269 503 T C 1.126 175.822 174.700 -0.006 0.000 1.050 503 T CA 1.421 63.515 62.100 -0.009 0.000 1.137 503 T CB -0.224 68.645 68.868 0.001 0.000 0.860 503 T HN 0.676 nan 8.240 nan 0.000 0.468 504 L N 0.884 122.086 121.223 -0.037 0.000 2.611 504 L HA 0.404 4.529 4.340 -0.359 0.000 0.229 504 L C 1.706 178.574 176.870 -0.004 0.000 1.137 504 L CA 0.019 54.851 54.840 -0.014 0.000 0.901 504 L CB -1.179 40.826 42.059 -0.089 0.000 1.098 504 L HN 0.712 nan 8.230 nan 0.000 0.456 505 G N 1.637 110.423 108.800 -0.023 0.000 2.542 505 G HA2 -0.250 3.494 3.960 -0.359 0.000 0.235 505 G HA3 -0.250 3.494 3.960 -0.359 0.000 0.235 505 G C -0.176 174.709 174.900 -0.026 0.000 1.286 505 G CA -0.046 45.052 45.100 -0.005 0.000 0.904 505 G HN 0.487 nan 8.290 nan 0.000 0.577 506 E N 0.039 120.245 120.200 0.010 0.000 2.366 506 E HA 0.501 4.635 4.350 -0.359 0.000 0.266 506 E C 1.438 178.053 176.600 0.024 0.000 1.051 506 E CA -0.343 56.063 56.400 0.009 0.000 0.884 506 E CB 1.484 31.202 29.700 0.029 0.000 1.006 506 E HN 0.801 nan 8.360 nan 0.000 0.417 507 L N 2.776 123.997 121.223 -0.004 0.000 2.141 507 L HA -0.123 4.002 4.340 -0.359 0.000 0.209 507 L C 2.365 179.301 176.870 0.110 0.000 1.094 507 L CA 1.494 56.339 54.840 0.009 0.000 0.763 507 L CB -0.231 41.800 42.059 -0.047 0.000 0.908 507 L HN 0.588 nan 8.230 nan 0.000 0.437 508 R N -0.900 119.656 120.500 0.094 0.000 2.070 508 R HA -0.116 4.009 4.340 -0.359 0.000 0.233 508 R C 2.269 178.631 176.300 0.104 0.000 1.137 508 R CA 1.708 57.870 56.100 0.104 0.000 0.945 508 R CB -0.724 29.635 30.300 0.099 0.000 0.845 508 R HN 0.422 nan 8.270 nan 0.000 0.430 509 S N 0.956 116.718 115.700 0.104 0.000 2.338 509 S HA -0.151 4.104 4.470 -0.359 0.000 0.218 509 S C 1.626 176.293 174.600 0.113 0.000 1.032 509 S CA 1.236 59.491 58.200 0.092 0.000 0.999 509 S CB -0.537 62.714 63.200 0.085 0.000 0.905 509 S HN 0.315 nan 8.310 nan 0.000 0.439 510 F N 2.374 122.322 119.950 -0.004 0.000 2.111 510 F HA -0.213 4.103 4.527 -0.353 0.000 0.300 510 F C 1.806 177.609 175.800 0.005 0.000 1.088 510 F CA 1.457 59.452 58.000 -0.008 0.000 1.243 510 F CB -0.358 38.618 39.000 -0.040 0.000 0.996 510 F HN 0.112 nan 8.300 nan 0.000 0.483 511 L N -0.503 120.784 121.223 0.106 0.000 2.109 511 L HA -0.179 3.946 4.340 -0.359 0.000 0.207 511 L C 2.502 179.351 176.870 -0.034 0.000 1.086 511 L CA 1.232 56.091 54.840 0.033 0.000 0.760 511 L CB -0.762 41.377 42.059 0.134 0.000 0.910 511 L HN 0.214 nan 8.230 nan 0.000 0.437 512 Q N -0.596 119.198 119.800 -0.010 0.000 2.119 512 Q HA -0.147 3.977 4.340 -0.359 0.000 0.201 512 Q C 2.306 178.258 176.000 -0.080 0.000 0.972 512 Q CA 1.266 57.047 55.803 -0.036 0.000 0.847 512 Q CB -0.067 28.675 28.738 0.007 0.000 0.903 512 Q HN 0.350 nan 8.270 nan 0.000 0.433 513 V N 0.659 120.524 119.914 -0.082 0.000 2.548 513 V HA -0.157 3.748 4.120 -0.359 0.000 0.249 513 V C 1.548 177.555 176.094 -0.145 0.000 1.055 513 V CA 1.480 63.727 62.300 -0.088 0.000 1.065 513 V CB -0.234 31.547 31.823 -0.070 0.000 0.681 513 V HN 0.234 nan 8.190 nan 0.000 0.462 514 R N -0.314 120.028 120.500 -0.263 0.000 2.515 514 R HA 0.150 4.275 4.340 -0.359 0.000 0.294 514 R C 1.803 177.953 176.300 -0.250 0.000 1.021 514 R CA -0.190 55.740 56.100 -0.283 0.000 1.081 514 R CB 0.069 30.062 30.300 -0.510 0.000 1.263 514 R HN 0.454 nan 8.270 nan 0.000 0.557 515 K N 0.815 121.019 120.400 -0.326 0.000 1.988 515 K HA -0.216 3.889 4.320 -0.359 0.000 0.221 515 K C 0.633 176.850 176.600 -0.638 0.000 1.053 515 K CA 1.883 57.773 56.287 -0.661 0.000 0.959 515 K CB -0.125 31.778 32.500 -0.996 0.000 0.728 515 K HN 0.190 nan 8.250 nan 0.000 0.447 516 Y N 0.545 120.700 120.300 -0.243 0.000 2.584 516 Y HA -0.014 4.323 4.550 -0.355 0.000 0.317 516 Y C 1.904 177.738 175.900 -0.109 0.000 1.208 516 Y CA 0.559 58.560 58.100 -0.165 0.000 1.299 516 Y CB 0.031 38.414 38.460 -0.128 0.000 1.047 516 Y HN 0.264 nan 8.280 nan 0.000 0.506 517 S N -2.218 113.469 115.700 -0.022 0.000 2.593 517 S HA 0.245 4.500 4.470 -0.359 0.000 0.235 517 S C 0.109 174.698 174.600 -0.018 0.000 1.059 517 S CA -0.342 57.850 58.200 -0.013 0.000 0.953 517 S CB -0.079 63.104 63.200 -0.028 0.000 0.897 517 S HN 0.178 nan 8.310 nan 0.000 0.507 518 L N 4.127 125.332 121.223 -0.031 0.000 2.305 518 L HA 0.402 4.527 4.340 -0.359 0.000 0.281 518 L C -0.232 176.659 176.870 0.035 0.000 1.085 518 L CA -0.802 54.054 54.840 0.026 0.000 0.813 518 L CB 0.814 42.920 42.059 0.078 0.000 1.157 518 L HN 0.394 nan 8.230 nan 0.000 0.436 519 D N 2.589 123.004 120.400 0.024 0.000 2.358 519 D HA -0.013 4.411 4.640 -0.359 0.000 0.244 519 D C 0.921 177.220 176.300 -0.002 0.000 1.163 519 D CA -0.648 53.357 54.000 0.009 0.000 0.945 519 D CB 1.365 42.161 40.800 -0.006 0.000 1.152 519 D HN 0.232 nan 8.370 nan 0.000 0.451 520 L N 1.471 122.688 121.223 -0.009 0.000 2.046 520 L HA -0.101 4.024 4.340 -0.359 0.000 0.208 520 L C 2.326 179.159 176.870 -0.061 0.000 1.077 520 L CA 2.334 57.157 54.840 -0.028 0.000 0.747 520 L CB -1.413 40.630 42.059 -0.026 0.000 0.896 520 L HN 0.627 nan 8.230 nan 0.000 0.432 521 A N -1.759 121.023 122.820 -0.064 0.000 2.024 521 A HA -0.201 3.904 4.320 -0.359 0.000 0.220 521 A C 2.406 179.895 177.584 -0.158 0.000 1.164 521 A CA 1.995 53.977 52.037 -0.091 0.000 0.643 521 A CB -0.793 18.163 19.000 -0.073 0.000 0.806 521 A HN 0.544 nan 8.150 nan 0.000 0.451 522 S N -0.418 115.167 115.700 -0.190 0.000 2.387 522 S HA 0.008 4.263 4.470 -0.359 0.000 0.226 522 S C 1.783 175.990 174.600 -0.656 0.000 1.026 522 S CA 1.038 58.987 58.200 -0.418 0.000 0.972 522 S CB -0.358 62.681 63.200 -0.267 0.000 0.814 522 S HN 0.541 nan 8.310 nan 0.000 0.477 523 L N 1.156 122.228 121.223 -0.253 0.000 1.994 523 L HA -0.115 4.010 4.340 -0.359 0.000 0.208 523 L C 2.165 178.994 176.870 -0.069 0.000 1.071 523 L CA 1.365 56.162 54.840 -0.072 0.000 0.745 523 L CB -0.657 41.381 42.059 -0.035 0.000 0.892 523 L HN 0.305 nan 8.230 nan 0.000 0.431 524 I N -0.373 120.148 120.570 -0.082 0.000 2.361 524 I HA -0.284 3.671 4.170 -0.359 0.000 0.251 524 I C 2.489 178.610 176.117 0.008 0.000 1.133 524 I CA 0.879 62.165 61.300 -0.023 0.000 1.413 524 I CB -0.232 37.750 38.000 -0.031 0.000 1.073 524 I HN 0.257 nan 8.210 nan 0.000 0.424 525 L N 0.204 121.365 121.223 -0.103 0.000 2.141 525 L HA -0.193 3.932 4.340 -0.359 0.000 0.209 525 L C 2.330 179.245 176.870 0.075 0.000 1.094 525 L CA 1.813 56.620 54.840 -0.055 0.000 0.763 525 L CB -0.713 41.231 42.059 -0.192 0.000 0.908 525 L HN 0.174 nan 8.230 nan 0.000 0.437 526 Y N -0.668 119.694 120.300 0.103 0.000 2.163 526 Y HA -0.160 4.178 4.550 -0.353 0.000 0.288 526 Y C 2.592 178.547 175.900 0.092 0.000 1.136 526 Y CA 0.570 58.722 58.100 0.086 0.000 1.147 526 Y CB -0.520 37.987 38.460 0.079 0.000 0.987 526 Y HN 0.326 nan 8.280 nan 0.000 0.509 527 A N -0.023 122.945 122.820 0.246 0.000 1.883 527 A HA -0.293 3.811 4.320 -0.359 0.000 0.217 527 A C 2.001 179.761 177.584 0.294 0.000 1.186 527 A CA 1.876 54.037 52.037 0.207 0.000 0.624 527 A CB -1.403 17.660 19.000 0.105 0.000 0.822 527 A HN 0.654 nan 8.150 nan 0.000 0.444 528 Y N 0.678 121.052 120.300 0.124 0.000 2.145 528 Y HA -0.266 4.075 4.550 -0.348 0.000 0.286 528 Y C 2.556 178.458 175.900 0.003 0.000 1.145 528 Y CA 2.364 60.511 58.100 0.080 0.000 1.148 528 Y CB -0.394 38.079 38.460 0.022 0.000 0.981 528 Y HN 0.451 nan 8.280 nan 0.000 0.507 529 Q N 0.097 119.854 119.800 -0.072 0.000 2.135 529 Q HA -0.194 3.931 4.340 -0.359 0.000 0.204 529 Q C 2.295 178.095 176.000 -0.333 0.000 0.981 529 Q CA 1.967 57.502 55.803 -0.446 0.000 0.856 529 Q CB -0.292 28.157 28.738 -0.482 0.000 0.902 529 Q HN 0.536 nan 8.270 nan 0.000 0.425 530 L N 0.753 121.937 121.223 -0.066 0.000 2.093 530 L HA -0.160 3.965 4.340 -0.359 0.000 0.208 530 L C 2.716 179.477 176.870 -0.180 0.000 1.085 530 L CA 1.281 56.124 54.840 0.005 0.000 0.755 530 L CB -0.589 41.606 42.059 0.226 0.000 0.904 530 L HN 0.286 nan 8.230 nan 0.000 0.435 531 S N -0.956 114.632 115.700 -0.187 0.000 2.402 531 S HA -0.184 4.071 4.470 -0.359 0.000 0.229 531 S C 2.060 176.362 174.600 -0.497 0.000 1.021 531 S CA 1.422 59.326 58.200 -0.493 0.000 0.974 531 S CB -0.833 62.238 63.200 -0.216 0.000 0.800 531 S HN 0.588 nan 8.310 nan 0.000 0.484 532 T N -0.054 114.218 114.554 -0.470 0.000 2.812 532 T HA 0.221 4.356 4.350 -0.359 0.000 0.264 532 T C 2.051 176.504 174.700 -0.412 0.000 1.042 532 T CA 0.996 62.885 62.100 -0.352 0.000 1.140 532 T CB -0.941 67.770 68.868 -0.262 0.000 0.870 532 T HN 0.541 nan 8.240 nan 0.000 0.445 533 A N 1.714 124.270 122.820 -0.440 0.000 1.902 533 A HA 0.155 4.259 4.320 -0.359 0.000 0.217 533 A C 2.460 179.744 177.584 -0.500 0.000 1.181 533 A CA 1.402 53.035 52.037 -0.675 0.000 0.623 533 A CB -0.939 17.927 19.000 -0.223 0.000 0.818 533 A HN 0.548 nan 8.150 nan 0.000 0.443 534 L N -0.925 119.935 121.223 -0.606 0.000 2.093 534 L HA -0.145 3.980 4.340 -0.359 0.000 0.208 534 L C 3.085 179.557 176.870 -0.662 0.000 1.085 534 L CA 0.877 55.203 54.840 -0.857 0.000 0.755 534 L CB -0.547 40.465 42.059 -1.745 0.000 0.904 534 L HN 0.431 nan 8.230 nan 0.000 0.435 535 A N -0.367 122.162 122.820 -0.485 0.000 1.940 535 A HA -0.304 3.801 4.320 -0.359 0.000 0.219 535 A C 2.205 179.756 177.584 -0.056 0.000 1.176 535 A CA 1.822 53.785 52.037 -0.123 0.000 0.631 535 A CB -0.894 18.067 19.000 -0.066 0.000 0.814 535 A HN 0.525 nan 8.150 nan 0.000 0.446 536 Y N 0.401 120.546 120.300 -0.258 0.000 2.200 536 Y HA -0.112 4.213 4.550 -0.374 0.000 0.290 536 Y C 1.879 177.711 175.900 -0.113 0.000 1.137 536 Y CA 1.820 59.811 58.100 -0.181 0.000 1.163 536 Y CB -0.277 37.990 38.460 -0.321 0.000 0.988 536 Y HN 0.201 nan 8.280 nan 0.000 0.518 537 L N 0.293 121.385 121.223 -0.218 0.000 2.093 537 L HA -0.175 3.950 4.340 -0.359 0.000 0.208 537 L C 2.555 179.397 176.870 -0.046 0.000 1.085 537 L CA 1.820 56.537 54.840 -0.205 0.000 0.755 537 L CB -0.619 41.404 42.059 -0.060 0.000 0.904 537 L HN 0.305 nan 8.230 nan 0.000 0.435 538 E N 0.275 120.465 120.200 -0.017 0.000 2.204 538 E HA -0.224 3.911 4.350 -0.359 0.000 0.195 538 E C 2.127 178.741 176.600 0.024 0.000 0.990 538 E CA 1.321 57.761 56.400 0.067 0.000 0.821 538 E CB 0.113 29.913 29.700 0.168 0.000 0.750 538 E HN 0.474 nan 8.360 nan 0.000 0.477 539 S N -0.495 115.182 115.700 -0.038 0.000 2.561 539 S HA 0.042 4.297 4.470 -0.359 0.000 0.225 539 S C 1.408 175.971 174.600 -0.062 0.000 0.977 539 S CA 0.161 58.338 58.200 -0.037 0.000 0.926 539 S CB 0.210 63.392 63.200 -0.030 0.000 0.769 539 S HN 0.090 nan 8.310 nan 0.000 0.533 540 K N 0.921 121.269 120.400 -0.086 0.000 2.387 540 K HA 0.262 4.367 4.320 -0.359 0.000 0.203 540 K C -0.208 176.443 176.600 0.085 0.000 1.030 540 K CA -0.225 56.045 56.287 -0.029 0.000 1.099 540 K CB 0.292 32.743 32.500 -0.081 0.000 0.863 540 K HN 0.369 nan 8.250 nan 0.000 0.529 541 R N 0.302 120.849 120.500 0.079 0.000 3.525 541 R HA -0.190 3.935 4.340 -0.359 0.000 0.276 541 R C -0.479 175.919 176.300 0.162 0.000 1.116 541 R CA 0.456 56.614 56.100 0.096 0.000 0.745 541 R CB -2.650 27.691 30.300 0.069 0.000 1.185 541 R HN 0.101 nan 8.270 nan 0.000 0.454 542 F N 0.547 120.534 119.950 0.062 0.000 2.420 542 F HA 0.423 4.713 4.527 -0.394 0.000 0.342 542 F C 0.257 176.116 175.800 0.099 0.000 1.113 542 F CA -0.883 57.189 58.000 0.120 0.000 1.059 542 F CB 1.334 40.462 39.000 0.214 0.000 1.128 542 F HN -0.165 nan 8.300 nan 0.000 0.475 543 V N 7.091 126.621 119.914 -0.641 0.000 2.347 543 V HA 0.108 4.013 4.120 -0.359 0.000 0.280 543 V C 1.038 176.724 176.094 -0.681 0.000 1.021 543 V CA -0.425 61.642 62.300 -0.389 0.000 0.847 543 V CB 0.919 32.620 31.823 -0.203 0.000 0.990 543 V HN 0.904 nan 8.190 nan 0.000 0.444 544 H N 5.481 124.376 119.070 -0.291 0.000 2.276 544 H HA -0.011 4.513 4.556 -0.053 0.000 0.301 544 H C 1.503 176.753 175.328 -0.130 0.000 1.073 544 H CA 2.261 58.239 56.048 -0.117 0.000 1.311 544 H CB 0.392 30.134 29.762 -0.034 0.000 1.379 544 H HN 0.725 nan 8.280 nan 0.000 0.494 545 R N -1.025 119.555 120.500 0.134 0.000 2.983 545 R HA -0.139 3.986 4.340 -0.359 0.000 0.416 545 R C -0.661 175.874 176.300 0.392 0.000 0.410 545 R CA 1.081 57.267 56.100 0.145 0.000 1.434 545 R CB -1.447 28.634 30.300 -0.365 0.000 1.951 545 R HN 0.345 nan 8.270 nan 0.000 0.289 546 D N 0.685 121.397 120.400 0.519 0.000 2.468 546 D HA 0.315 4.740 4.640 -0.359 0.000 0.272 546 D C -1.220 175.296 176.300 0.360 0.000 1.221 546 D CA -0.375 53.890 54.000 0.441 0.000 0.860 546 D CB 0.345 41.328 40.800 0.304 0.000 1.190 546 D HN 0.025 nan 8.370 nan 0.000 0.509 547 I N 2.106 122.845 120.570 0.283 0.000 2.301 547 I HA 0.606 4.560 4.170 -0.359 0.000 0.292 547 I C 0.199 176.460 176.117 0.241 0.000 1.046 547 I CA -0.043 61.336 61.300 0.131 0.000 1.282 547 I CB 1.257 39.380 38.000 0.205 0.000 1.409 547 I HN 0.335 nan 8.210 nan 0.000 0.484 548 A N 4.626 127.530 122.820 0.140 0.000 2.574 548 A HA 0.772 4.876 4.320 -0.359 0.000 0.297 548 A C 0.700 178.374 177.584 0.151 0.000 1.062 548 A CA -0.094 52.062 52.037 0.200 0.000 0.686 548 A CB 0.936 19.803 19.000 -0.222 0.000 1.285 548 A HN 0.694 nan 8.150 nan 0.000 0.403 549 A N 1.408 124.375 122.820 0.246 0.000 1.927 549 A HA -0.232 3.873 4.320 -0.359 0.000 0.220 549 A C 1.994 179.634 177.584 0.092 0.000 1.185 549 A CA 2.329 54.462 52.037 0.159 0.000 0.639 549 A CB -0.673 18.445 19.000 0.197 0.000 0.820 549 A HN 1.260 nan 8.150 nan 0.000 0.451 550 R N -0.741 119.804 120.500 0.075 0.000 2.249 550 R HA -0.092 4.033 4.340 -0.359 0.000 0.230 550 R C 0.447 176.743 176.300 -0.006 0.000 1.121 550 R CA 1.718 57.826 56.100 0.013 0.000 0.997 550 R CB -0.452 29.813 30.300 -0.058 0.000 0.867 550 R HN 0.410 nan 8.270 nan 0.000 0.465 551 N N 0.474 119.172 118.700 -0.002 0.000 2.235 551 N HA 0.112 4.637 4.740 -0.359 0.000 0.209 551 N C -0.989 174.532 175.510 0.019 0.000 1.122 551 N CA 0.083 53.139 53.050 0.011 0.000 0.845 551 N CB 1.288 39.788 38.487 0.021 0.000 1.004 551 N HN -0.021 nan 8.380 nan 0.000 0.499 552 V N 1.954 121.876 119.914 0.014 0.000 2.417 552 V HA 0.413 4.318 4.120 -0.359 0.000 0.291 552 V C 0.235 176.315 176.094 -0.023 0.000 1.024 552 V CA -0.725 61.576 62.300 0.002 0.000 0.861 552 V CB 2.157 33.979 31.823 -0.002 0.000 0.985 552 V HN -0.016 nan 8.190 nan 0.000 0.436 553 L N 4.517 125.724 121.223 -0.027 0.000 2.334 553 L HA 0.611 4.736 4.340 -0.359 0.000 0.275 553 L C -0.434 176.357 176.870 -0.132 0.000 1.036 553 L CA -0.860 53.944 54.840 -0.060 0.000 0.807 553 L CB 1.972 44.017 42.059 -0.024 0.000 1.231 553 L HN 0.339 nan 8.230 nan 0.000 0.438 554 V N 1.617 121.400 119.914 -0.218 0.000 2.370 554 V HA 0.149 4.054 4.120 -0.359 0.000 0.279 554 V C 0.701 176.650 176.094 -0.241 0.000 1.029 554 V CA 0.069 62.150 62.300 -0.366 0.000 0.870 554 V CB 1.445 32.799 31.823 -0.781 0.000 0.984 554 V HN 0.903 nan 8.190 nan 0.000 0.451 555 S N 2.516 118.112 115.700 -0.173 0.000 2.456 555 S HA 0.148 4.403 4.470 -0.359 0.000 0.224 555 S C 0.714 175.265 174.600 -0.081 0.000 1.035 555 S CA 0.709 58.850 58.200 -0.099 0.000 0.940 555 S CB 0.214 63.374 63.200 -0.067 0.000 0.799 555 S HN 1.020 nan 8.310 nan 0.000 0.508 556 S N -0.388 115.256 115.700 -0.094 0.000 2.661 556 S HA 0.378 4.633 4.470 -0.359 0.000 0.268 556 S C -0.194 174.406 174.600 0.000 0.000 1.162 556 S CA -0.715 57.471 58.200 -0.024 0.000 0.817 556 S CB 0.242 63.457 63.200 0.025 0.000 1.141 556 S HN 0.091 nan 8.310 nan 0.000 0.477 557 N N 1.305 120.082 118.700 0.128 0.000 2.364 557 N HA 0.004 4.529 4.740 -0.359 0.000 0.183 557 N C -0.110 175.609 175.510 0.350 0.000 1.022 557 N CA 1.625 54.849 53.050 0.291 0.000 0.883 557 N CB -0.208 38.444 38.487 0.275 0.000 0.965 557 N HN 0.775 nan 8.380 nan 0.000 0.438 558 D N -1.722 118.823 120.400 0.242 0.000 2.891 558 D HA 0.235 4.659 4.640 -0.359 0.000 0.332 558 D C -1.098 175.359 176.300 0.262 0.000 1.369 558 D CA -0.665 53.490 54.000 0.258 0.000 0.827 558 D CB -0.349 40.531 40.800 0.134 0.000 1.141 558 D HN -0.013 nan 8.370 nan 0.000 0.464 559 C N 1.111 120.564 119.300 0.256 0.000 2.833 559 C HA 0.595 4.840 4.460 -0.359 0.000 0.383 559 C C -1.115 173.938 174.990 0.105 0.000 1.058 559 C CA -0.395 58.751 59.018 0.213 0.000 1.259 559 C CB 0.139 27.935 27.740 0.094 0.000 1.726 559 C HN 0.252 nan 8.230 nan 0.000 0.484 560 V N 6.335 126.369 119.914 0.201 0.000 2.732 560 V HA 0.704 4.609 4.120 -0.359 0.000 0.310 560 V C -0.305 175.889 176.094 0.167 0.000 1.053 560 V CA -0.402 61.931 62.300 0.055 0.000 0.957 560 V CB 2.224 34.049 31.823 0.002 0.000 1.018 560 V HN 0.813 nan 8.190 nan 0.000 0.452 561 K N 2.893 123.331 120.400 0.064 0.000 2.477 561 K HA 0.581 4.686 4.320 -0.359 0.000 0.255 561 K C -1.592 175.054 176.600 0.077 0.000 0.952 561 K CA -0.941 55.401 56.287 0.093 0.000 0.826 561 K CB 2.747 35.272 32.500 0.040 0.000 1.331 561 K HN 0.386 nan 8.250 nan 0.000 0.437 562 L N 0.859 122.147 121.223 0.108 0.000 2.325 562 L HA 0.607 4.732 4.340 -0.359 0.000 0.279 562 L C 0.037 177.026 176.870 0.199 0.000 1.054 562 L CA 0.490 55.379 54.840 0.081 0.000 0.804 562 L CB 1.437 43.502 42.059 0.010 0.000 1.200 562 L HN 0.837 nan 8.230 nan 0.000 0.436 563 G N 1.419 110.310 108.800 0.152 0.000 3.166 563 G HA2 0.361 4.106 3.960 -0.359 0.000 0.267 563 G HA3 0.361 4.106 3.960 -0.359 0.000 0.267 563 G C -0.835 174.197 174.900 0.220 0.000 1.256 563 G CA -0.104 45.161 45.100 0.276 0.000 0.859 563 G HN 0.583 nan 8.290 nan 0.000 0.590 564 D N -1.568 118.970 120.400 0.230 0.000 2.737 564 D HA -0.158 4.267 4.640 -0.359 0.000 0.238 564 D C 0.491 176.827 176.300 0.060 0.000 1.157 564 D CA 0.313 54.407 54.000 0.155 0.000 0.694 564 D CB -1.167 39.694 40.800 0.102 0.000 1.021 564 D HN 0.205 nan 8.370 nan 0.000 0.420 565 F N -0.663 119.353 119.950 0.109 0.000 2.456 565 F HA 0.212 4.602 4.527 -0.228 0.000 0.298 565 F C 2.612 178.425 175.800 0.022 0.000 1.104 565 F CA 1.011 59.043 58.000 0.054 0.000 1.435 565 F CB 0.077 39.148 39.000 0.117 0.000 1.078 565 F HN 0.316 nan 8.300 nan 0.000 0.546 566 G N -0.309 108.595 108.800 0.175 0.000 2.744 566 G HA2 0.027 3.772 3.960 -0.359 0.000 0.211 566 G HA3 0.027 3.772 3.960 -0.359 0.000 0.211 566 G C 0.656 175.624 174.900 0.113 0.000 1.143 566 G CA -0.130 45.048 45.100 0.131 0.000 0.788 566 G HN 0.317 nan 8.290 nan 0.000 0.534 567 L N 1.049 122.308 121.223 0.060 0.000 3.721 567 L HA -0.242 3.883 4.340 -0.359 0.000 0.625 567 L C 2.047 178.986 176.870 0.115 0.000 1.186 567 L CA -0.032 54.859 54.840 0.085 0.000 0.961 567 L CB -2.041 40.085 42.059 0.111 0.000 1.418 567 L HN 0.400 nan 8.230 nan 0.000 0.838 568 S N 0.441 116.184 115.700 0.072 0.000 2.402 568 S HA -0.098 4.156 4.470 -0.359 0.000 0.229 568 S C 1.553 176.127 174.600 -0.042 0.000 1.021 568 S CA 1.001 59.227 58.200 0.043 0.000 0.974 568 S CB -0.054 63.167 63.200 0.035 0.000 0.800 568 S HN 0.694 nan 8.310 nan 0.000 0.484 569 R N -0.351 120.071 120.500 -0.131 0.000 2.323 569 R HA 0.128 4.253 4.340 -0.359 0.000 0.198 569 R C 0.367 176.420 176.300 -0.412 0.000 0.988 569 R CA 0.570 56.492 56.100 -0.297 0.000 1.041 569 R CB -0.234 29.803 30.300 -0.438 0.000 0.926 569 R HN 0.597 nan 8.270 nan 0.000 0.476 570 Y N -0.802 119.469 120.300 -0.049 0.000 2.531 570 Y HA 0.256 4.580 4.550 -0.378 0.000 0.249 570 Y C 0.765 176.644 175.900 -0.035 0.000 1.168 570 Y CA -0.500 57.572 58.100 -0.048 0.000 1.226 570 Y CB 0.581 38.986 38.460 -0.092 0.000 1.177 570 Y HN -0.124 nan 8.280 nan 0.000 0.527 571 M N 0.777 120.419 119.600 0.070 0.000 2.247 571 M HA 0.208 4.473 4.480 -0.359 0.000 0.326 571 M C 0.121 176.426 176.300 0.008 0.000 1.134 571 M CA 0.302 55.626 55.300 0.040 0.000 1.136 571 M CB 0.915 33.516 32.600 0.002 0.000 1.454 571 M HN 0.338 nan 8.290 nan 0.000 0.467 584 L N 6.033 127.211 121.223 -0.075 0.000 2.343 584 L HA 0.457 4.582 4.340 -0.359 0.000 0.278 584 L C -2.069 174.780 176.870 -0.034 0.000 0.996 584 L CA -1.684 53.116 54.840 -0.068 0.000 0.831 584 L CB 1.764 43.834 42.059 0.019 0.000 1.232 584 L HN 0.616 nan 8.230 nan 0.000 0.413 585 P HA 0.064 nan 4.420 nan 0.000 0.232 585 P C 1.227 178.708 177.300 0.302 0.000 1.738 585 P CA -0.311 62.841 63.100 0.087 0.000 0.948 585 P CB 0.149 31.753 31.700 -0.160 0.000 1.943 586 I N 0.966 121.655 120.570 0.198 0.000 2.194 586 I HA -0.242 3.713 4.170 -0.359 0.000 0.246 586 I C 1.903 178.099 176.117 0.132 0.000 1.093 586 I CA 1.612 62.982 61.300 0.117 0.000 1.355 586 I CB -1.117 36.896 38.000 0.022 0.000 1.046 586 I HN 0.236 nan 8.210 nan 0.000 0.413 587 K N -0.953 119.565 120.400 0.196 0.000 2.574 587 K HA -0.151 3.954 4.320 -0.359 0.000 0.193 587 K C 1.808 178.409 176.600 0.001 0.000 1.035 587 K CA 0.725 57.030 56.287 0.030 0.000 0.982 587 K CB 0.037 32.486 32.500 -0.084 0.000 0.795 587 K HN 0.499 nan 8.250 nan 0.000 0.491 588 W N 0.164 121.568 121.300 0.172 0.000 2.866 588 W HA 0.223 4.673 4.660 -0.350 0.000 0.258 588 W C 0.550 177.278 176.519 0.349 0.000 1.183 588 W CA -0.515 56.985 57.345 0.258 0.000 1.451 588 W CB 0.211 29.800 29.460 0.214 0.000 0.959 588 W HN -0.023 nan 8.180 nan 0.000 0.622 589 M N 1.176 121.030 119.600 0.423 0.000 2.249 589 M HA 0.162 4.427 4.480 -0.359 0.000 0.340 589 M C 0.614 176.710 176.300 -0.340 0.000 1.166 589 M CA 0.188 55.577 55.300 0.147 0.000 1.115 589 M CB 0.549 33.203 32.600 0.089 0.000 1.606 589 M HN -0.221 nan 8.290 nan 0.000 0.448 590 A N 4.538 126.969 122.820 -0.649 0.000 2.386 590 A HA 0.314 4.419 4.320 -0.359 0.000 0.248 590 A C -1.806 175.149 177.584 -1.048 0.000 1.082 590 A CA -1.373 49.808 52.037 -1.427 0.000 0.789 590 A CB -0.290 18.256 19.000 -0.756 0.000 1.025 590 A HN 0.627 nan 8.150 nan 0.000 0.490 591 P HA -0.242 nan 4.420 nan 0.000 0.216 591 P C 1.400 178.313 177.300 -0.646 0.000 1.157 591 P CA 1.812 64.411 63.100 -0.835 0.000 0.880 591 P CB 0.076 31.121 31.700 -1.092 0.000 0.791 592 E N -0.527 119.332 120.200 -0.569 0.000 2.265 592 E HA -0.120 4.014 4.350 -0.359 0.000 0.196 592 E C 1.598 177.948 176.600 -0.416 0.000 0.996 592 E CA 1.406 57.607 56.400 -0.331 0.000 0.832 592 E CB -1.082 28.551 29.700 -0.112 0.000 0.756 592 E HN 0.164 nan 8.360 nan 0.000 0.491 593 S N 0.784 116.148 115.700 -0.559 0.000 2.395 593 S HA 0.060 4.315 4.470 -0.359 0.000 0.225 593 S C 2.075 176.398 174.600 -0.463 0.000 1.027 593 S CA 0.772 58.530 58.200 -0.738 0.000 0.965 593 S CB -0.140 62.526 63.200 -0.889 0.000 0.812 593 S HN 0.253 nan 8.310 nan 0.000 0.482 594 I N 2.111 122.444 120.570 -0.395 0.000 2.162 594 I HA -0.154 3.800 4.170 -0.359 0.000 0.238 594 I C 1.962 177.875 176.117 -0.341 0.000 1.076 594 I CA 0.926 62.061 61.300 -0.274 0.000 1.353 594 I CB -0.479 37.360 38.000 -0.269 0.000 1.063 594 I HN 0.188 nan 8.210 nan 0.000 0.408 595 N N 0.720 119.071 118.700 -0.582 0.000 2.223 595 N HA -0.122 4.403 4.740 -0.359 0.000 0.185 595 N C 1.216 176.142 175.510 -0.973 0.000 1.016 595 N CA 1.586 54.090 53.050 -0.910 0.000 0.863 595 N CB -0.175 37.447 38.487 -1.442 0.000 0.983 595 N HN 0.399 nan 8.380 nan 0.000 0.429 596 F N -1.076 118.806 119.950 -0.113 0.000 2.838 596 F HA 0.381 4.693 4.527 -0.359 0.000 0.329 596 F C 0.053 175.808 175.800 -0.074 0.000 1.116 596 F CA -0.729 57.221 58.000 -0.083 0.000 1.155 596 F CB 0.537 39.485 39.000 -0.086 0.000 1.106 596 F HN -0.321 nan 8.300 nan 0.000 0.538 597 R N 0.827 121.311 120.500 -0.027 0.000 3.641 597 R HA -0.163 3.961 4.340 -0.359 0.000 0.286 597 R C -0.787 175.528 176.300 0.025 0.000 1.153 597 R CA 0.252 56.392 56.100 0.066 0.000 0.775 597 R CB -2.021 28.392 30.300 0.188 0.000 1.215 597 R HN 0.150 nan 8.270 nan 0.000 0.474 598 R N 0.811 121.198 120.500 -0.190 0.000 2.202 598 R HA 0.300 4.424 4.340 -0.359 0.000 0.334 598 R C -0.539 175.532 176.300 -0.382 0.000 1.036 598 R CA -0.177 55.851 56.100 -0.120 0.000 0.878 598 R CB 0.415 30.690 30.300 -0.042 0.000 1.067 598 R HN -0.054 nan 8.270 nan 0.000 0.457 599 F N 1.166 121.084 119.950 -0.053 0.000 2.427 599 F HA 0.312 4.619 4.527 -0.366 0.000 0.348 599 F C 0.790 176.558 175.800 -0.054 0.000 1.125 599 F CA -0.523 57.438 58.000 -0.066 0.000 0.989 599 F CB 1.996 40.923 39.000 -0.121 0.000 1.165 599 F HN 0.403 nan 8.300 nan 0.000 0.442 600 T N -2.273 112.331 114.554 0.084 0.000 2.865 600 T HA 0.302 4.437 4.350 -0.359 0.000 0.294 600 T C 0.975 175.723 174.700 0.079 0.000 1.119 600 T CA -0.150 61.985 62.100 0.058 0.000 1.007 600 T CB 1.382 70.265 68.868 0.024 0.000 1.225 600 T HN 0.464 nan 8.240 nan 0.000 0.515 601 S N 0.841 116.585 115.700 0.073 0.000 2.407 601 S HA -0.201 4.054 4.470 -0.359 0.000 0.235 601 S C 2.317 176.974 174.600 0.094 0.000 1.036 601 S CA 1.380 59.647 58.200 0.112 0.000 1.013 601 S CB -1.299 61.955 63.200 0.091 0.000 0.820 601 S HN 1.234 nan 8.310 nan 0.000 0.476 602 A N 1.979 124.827 122.820 0.047 0.000 1.969 602 A HA 0.013 4.117 4.320 -0.359 0.000 0.218 602 A C 2.546 180.186 177.584 0.092 0.000 1.169 602 A CA 1.869 53.923 52.037 0.030 0.000 0.635 602 A CB -1.112 17.897 19.000 0.014 0.000 0.810 602 A HN 0.893 nan 8.150 nan 0.000 0.445 603 S N -0.023 115.732 115.700 0.091 0.000 2.387 603 S HA -0.138 4.117 4.470 -0.359 0.000 0.226 603 S C 1.381 176.143 174.600 0.270 0.000 1.026 603 S CA 1.224 59.495 58.200 0.118 0.000 0.972 603 S CB -0.487 62.692 63.200 -0.034 0.000 0.814 603 S HN 0.430 nan 8.310 nan 0.000 0.477 604 D N 1.541 122.104 120.400 0.272 0.000 2.182 604 D HA -0.037 4.388 4.640 -0.359 0.000 0.201 604 D C 1.914 178.491 176.300 0.463 0.000 0.986 604 D CA 0.728 54.952 54.000 0.374 0.000 0.847 604 D CB -0.416 40.604 40.800 0.366 0.000 0.942 604 D HN 0.325 nan 8.370 nan 0.000 0.467 605 V N 0.417 120.499 119.914 0.279 0.000 2.453 605 V HA -0.159 3.746 4.120 -0.359 0.000 0.247 605 V C 2.069 178.345 176.094 0.304 0.000 1.048 605 V CA 1.017 63.393 62.300 0.127 0.000 1.049 605 V CB -0.371 31.301 31.823 -0.252 0.000 0.672 605 V HN 0.421 nan 8.190 nan 0.000 0.457 606 W N 0.510 121.913 121.300 0.171 0.000 2.358 606 W HA -0.187 4.250 4.660 -0.372 0.000 0.303 606 W C 2.217 178.965 176.519 0.383 0.000 1.208 606 W CA 1.898 59.401 57.345 0.263 0.000 1.274 606 W CB -0.388 29.186 29.460 0.190 0.000 1.138 606 W HN 0.252 nan 8.180 nan 0.000 0.515 607 M N -0.492 119.520 119.600 0.687 0.000 2.099 607 M HA -0.202 4.063 4.480 -0.359 0.000 0.262 607 M C 2.276 178.875 176.300 0.499 0.000 1.067 607 M CA 1.963 57.636 55.300 0.622 0.000 1.124 607 M CB -1.365 31.576 32.600 0.569 0.000 1.353 607 M HN -0.099 nan 8.290 nan 0.000 0.410 608 F N 1.425 121.576 119.950 0.335 0.000 2.192 608 F HA -0.121 4.164 4.527 -0.403 0.000 0.301 608 F C 2.102 178.016 175.800 0.190 0.000 1.079 608 F CA 1.697 59.859 58.000 0.271 0.000 1.303 608 F CB -0.717 38.512 39.000 0.383 0.000 1.024 608 F HN 0.075 nan 8.300 nan 0.000 0.494 609 G N -0.100 108.760 108.800 0.100 0.000 2.418 609 G HA2 -0.205 3.540 3.960 -0.359 0.000 0.217 609 G HA3 -0.205 3.540 3.960 -0.359 0.000 0.217 609 G C 1.704 176.705 174.900 0.168 0.000 1.158 609 G CA 1.177 46.149 45.100 -0.213 0.000 0.771 609 G HN 0.343 nan 8.290 nan 0.000 0.545 610 V N 0.145 120.312 119.914 0.423 0.000 2.427 610 V HA -0.178 3.727 4.120 -0.359 0.000 0.248 610 V C 2.902 179.174 176.094 0.295 0.000 1.051 610 V CA 1.530 64.029 62.300 0.332 0.000 1.048 610 V CB -0.616 31.248 31.823 0.069 0.000 0.666 610 V HN 0.559 nan 8.190 nan 0.000 0.456 611 C N -0.128 119.313 119.300 0.235 0.000 2.425 611 C HA -0.170 4.074 4.460 -0.359 0.000 0.277 611 C C 2.811 177.824 174.990 0.038 0.000 1.280 611 C CA 1.313 60.441 59.018 0.184 0.000 1.744 611 C CB -0.850 26.980 27.740 0.150 0.000 1.989 611 C HN 0.555 nan 8.230 nan 0.000 0.491 612 M N -1.261 118.256 119.600 -0.139 0.000 2.132 612 M HA -0.126 4.139 4.480 -0.359 0.000 0.263 612 M C 2.080 178.389 176.300 0.015 0.000 1.065 612 M CA 2.084 57.277 55.300 -0.179 0.000 1.122 612 M CB -0.636 31.763 32.600 -0.335 0.000 1.365 612 M HN 0.690 nan 8.290 nan 0.000 0.411 613 W N 1.851 123.132 121.300 -0.032 0.000 2.338 613 W HA -0.201 4.236 4.660 -0.371 0.000 0.304 613 W C 2.011 178.513 176.519 -0.029 0.000 1.212 613 W CA 1.875 59.238 57.345 0.029 0.000 1.264 613 W CB -0.129 29.419 29.460 0.145 0.000 1.142 613 W HN 0.206 nan 8.180 nan 0.000 0.512 614 E N 0.150 120.487 120.200 0.228 0.000 2.017 614 E HA -0.273 3.861 4.350 -0.359 0.000 0.193 614 E C 2.142 178.679 176.600 -0.105 0.000 0.997 614 E CA 2.033 58.476 56.400 0.071 0.000 0.804 614 E CB -0.680 29.172 29.700 0.254 0.000 0.757 614 E HN 0.322 nan 8.360 nan 0.000 0.448 615 I N 1.207 121.758 120.570 -0.032 0.000 2.145 615 I HA -0.316 3.639 4.170 -0.359 0.000 0.244 615 I C 2.320 178.315 176.117 -0.204 0.000 1.075 615 I CA 0.986 62.261 61.300 -0.042 0.000 1.332 615 I CB -0.257 37.761 38.000 0.030 0.000 1.033 615 I HN 0.201 nan 8.210 nan 0.000 0.410 616 L N -0.375 120.678 121.223 -0.284 0.000 2.291 616 L HA -0.096 4.029 4.340 -0.359 0.000 0.214 616 L C 2.103 178.565 176.870 -0.680 0.000 1.120 616 L CA 1.347 55.929 54.840 -0.431 0.000 0.799 616 L CB -0.591 41.277 42.059 -0.318 0.000 0.925 616 L HN 0.380 nan 8.230 nan 0.000 0.446 617 M N -1.162 118.033 119.600 -0.676 0.000 2.563 617 M HA 0.066 4.331 4.480 -0.359 0.000 0.231 617 M C 0.121 176.210 176.300 -0.352 0.000 1.136 617 M CA 0.214 55.117 55.300 -0.663 0.000 1.026 617 M CB -0.631 31.358 32.600 -1.019 0.000 1.597 617 M HN 0.257 nan 8.290 nan 0.000 0.495 618 H N -0.370 118.576 119.070 -0.207 0.000 2.886 618 H HA -0.150 4.191 4.556 -0.357 0.000 0.294 618 H C 1.188 176.462 175.328 -0.090 0.000 1.246 618 H CA 0.872 56.835 56.048 -0.141 0.000 1.142 618 H CB -2.143 27.501 29.762 -0.198 0.000 1.358 618 H HN 0.662 nan 8.280 nan 0.000 0.406 619 G N -1.270 107.535 108.800 0.008 0.000 2.141 619 G HA2 -0.281 3.464 3.960 -0.359 0.000 0.242 619 G HA3 -0.281 3.464 3.960 -0.359 0.000 0.242 619 G C 0.314 175.258 174.900 0.074 0.000 0.982 619 G CA 0.168 45.305 45.100 0.062 0.000 0.662 619 G HN 0.468 nan 8.290 nan 0.000 0.527 620 V N 0.864 120.791 119.914 0.021 0.000 2.649 620 V HA 0.362 4.267 4.120 -0.359 0.000 0.292 620 V C 1.011 177.216 176.094 0.185 0.000 1.055 620 V CA -0.229 62.109 62.300 0.063 0.000 1.023 620 V CB 1.468 33.283 31.823 -0.013 0.000 0.992 620 V HN 0.341 nan 8.190 nan 0.000 0.480 621 K N 5.632 126.166 120.400 0.224 0.000 2.237 621 K HA 0.323 4.428 4.320 -0.359 0.000 0.270 621 K C -2.355 174.357 176.600 0.187 0.000 1.015 621 K CA -1.354 55.087 56.287 0.256 0.000 0.949 621 K CB 0.609 33.270 32.500 0.269 0.000 0.976 621 K HN 0.474 nan 8.250 nan 0.000 0.472 622 P HA 0.002 nan 4.420 nan 0.000 0.276 622 P C -0.542 176.547 177.300 -0.351 0.000 1.230 622 P CA 0.039 62.782 63.100 -0.595 0.000 0.776 622 P CB 0.179 31.312 31.700 -0.946 0.000 0.888 623 F N -2.008 117.725 119.950 -0.363 0.000 3.091 623 F HA -0.213 4.096 4.527 -0.363 0.000 0.288 623 F C 0.853 176.587 175.800 -0.109 0.000 0.907 623 F CA 0.444 58.306 58.000 -0.231 0.000 1.028 623 F CB -1.918 36.923 39.000 -0.265 0.000 1.022 623 F HN 0.334 nan 8.300 nan 0.000 0.665 624 Q N 0.952 120.796 119.800 0.073 0.000 2.297 624 Q HA 0.470 4.595 4.340 -0.359 0.000 0.267 624 Q C 0.993 177.040 176.000 0.078 0.000 1.006 624 Q CA 1.211 57.066 55.803 0.087 0.000 0.896 624 Q CB 1.166 29.959 28.738 0.092 0.000 1.186 624 Q HN 0.579 nan 8.270 nan 0.000 0.392 625 G N 1.864 110.707 108.800 0.070 0.000 2.176 625 G HA2 -0.178 3.567 3.960 -0.359 0.000 0.232 625 G HA3 -0.178 3.567 3.960 -0.359 0.000 0.232 625 G C -0.473 174.456 174.900 0.048 0.000 0.986 625 G CA -0.041 45.092 45.100 0.054 0.000 0.643 625 G HN 0.554 nan 8.290 nan 0.000 0.522 626 V N 1.067 121.016 119.914 0.058 0.000 2.495 626 V HA 0.476 4.381 4.120 -0.359 0.000 0.298 626 V C 0.481 176.572 176.094 -0.005 0.000 1.031 626 V CA -1.064 61.255 62.300 0.031 0.000 0.871 626 V CB 1.776 33.635 31.823 0.059 0.000 0.988 626 V HN 0.311 nan 8.190 nan 0.000 0.432 627 K N 3.558 123.944 120.400 -0.024 0.000 2.350 627 K HA 0.185 4.290 4.320 -0.359 0.000 0.279 627 K C 0.862 177.417 176.600 -0.075 0.000 1.027 627 K CA -0.350 55.917 56.287 -0.033 0.000 0.969 627 K CB 0.409 32.892 32.500 -0.029 0.000 0.954 627 K HN 0.545 nan 8.250 nan 0.000 0.474 628 N N 2.603 121.264 118.700 -0.065 0.000 2.053 628 N HA -0.317 4.208 4.740 -0.359 0.000 0.200 628 N C 1.422 176.856 175.510 -0.128 0.000 1.041 628 N CA 1.996 54.986 53.050 -0.099 0.000 0.882 628 N CB -0.806 37.650 38.487 -0.052 0.000 1.080 628 N HN 0.668 nan 8.380 nan 0.000 0.481 629 N N 0.843 119.490 118.700 -0.088 0.000 2.165 629 N HA -0.214 4.311 4.740 -0.359 0.000 0.198 629 N C 0.893 176.340 175.510 -0.105 0.000 0.999 629 N CA 1.957 54.956 53.050 -0.086 0.000 0.893 629 N CB -0.171 38.281 38.487 -0.058 0.000 1.025 629 N HN 0.239 nan 8.380 nan 0.000 0.456 630 D N -1.079 119.254 120.400 -0.112 0.000 2.162 630 D HA -0.026 4.399 4.640 -0.359 0.000 0.203 630 D C 2.022 178.206 176.300 -0.192 0.000 0.967 630 D CA 0.660 54.589 54.000 -0.119 0.000 0.840 630 D CB -0.215 40.532 40.800 -0.088 0.000 0.972 630 D HN 0.144 nan 8.370 nan 0.000 0.482 631 V N 1.429 121.157 119.914 -0.311 0.000 2.287 631 V HA -0.237 3.668 4.120 -0.359 0.000 0.248 631 V C 2.548 178.398 176.094 -0.406 0.000 1.053 631 V CA 1.118 63.062 62.300 -0.592 0.000 1.027 631 V CB -0.396 30.889 31.823 -0.897 0.000 0.646 631 V HN 0.195 nan 8.190 nan 0.000 0.447 632 I N 0.954 121.360 120.570 -0.273 0.000 2.091 632 I HA -0.250 3.705 4.170 -0.359 0.000 0.239 632 I C 2.616 178.667 176.117 -0.110 0.000 1.061 632 I CA 2.087 63.281 61.300 -0.178 0.000 1.317 632 I CB -1.059 36.853 38.000 -0.147 0.000 1.031 632 I HN 0.435 nan 8.210 nan 0.000 0.401 633 G N 0.284 109.023 108.800 -0.101 0.000 2.470 633 G HA2 -0.188 3.557 3.960 -0.359 0.000 0.220 633 G HA3 -0.188 3.557 3.960 -0.359 0.000 0.220 633 G C 1.793 176.662 174.900 -0.053 0.000 1.121 633 G CA 0.299 45.360 45.100 -0.066 0.000 0.766 633 G HN 0.329 nan 8.290 nan 0.000 0.553 634 R N -0.305 120.149 120.500 -0.077 0.000 2.075 634 R HA 0.061 4.186 4.340 -0.359 0.000 0.226 634 R C 2.447 178.748 176.300 0.001 0.000 1.114 634 R CA 0.660 56.734 56.100 -0.044 0.000 0.972 634 R CB -0.283 29.977 30.300 -0.066 0.000 0.869 634 R HN 0.259 nan 8.270 nan 0.000 0.437 635 I N 1.690 122.260 120.570 0.002 0.000 2.099 635 I HA -0.248 3.706 4.170 -0.359 0.000 0.239 635 I C 1.890 178.101 176.117 0.156 0.000 1.066 635 I CA 1.628 63.002 61.300 0.123 0.000 1.324 635 I CB -1.277 36.820 38.000 0.162 0.000 1.037 635 I HN 0.205 nan 8.210 nan 0.000 0.401 636 E N 0.434 120.696 120.200 0.103 0.000 2.333 636 E HA -0.247 3.888 4.350 -0.359 0.000 0.200 636 E C 1.559 178.126 176.600 -0.054 0.000 1.010 636 E CA 1.048 57.431 56.400 -0.029 0.000 0.841 636 E CB -0.343 29.317 29.700 -0.066 0.000 0.757 636 E HN 0.489 nan 8.360 nan 0.000 0.508 637 N N -1.206 117.491 118.700 -0.005 0.000 2.422 637 N HA 0.014 4.539 4.740 -0.359 0.000 0.181 637 N C 0.836 176.356 175.510 0.017 0.000 1.080 637 N CA 0.719 53.765 53.050 -0.006 0.000 0.893 637 N CB 0.841 39.327 38.487 -0.001 0.000 0.973 637 N HN 0.209 nan 8.380 nan 0.000 0.456 638 G N -0.089 108.743 108.800 0.052 0.000 2.176 638 G HA2 -0.237 3.508 3.960 -0.359 0.000 0.232 638 G HA3 -0.237 3.508 3.960 -0.359 0.000 0.232 638 G C -0.367 174.582 174.900 0.081 0.000 0.986 638 G CA -0.220 44.926 45.100 0.077 0.000 0.643 638 G HN 0.390 nan 8.290 nan 0.000 0.522 639 E N 0.738 120.980 120.200 0.069 0.000 2.366 639 E HA 0.630 4.765 4.350 -0.359 0.000 0.266 639 E C 0.420 177.052 176.600 0.054 0.000 1.051 639 E CA -0.129 56.309 56.400 0.063 0.000 0.884 639 E CB 0.764 30.500 29.700 0.059 0.000 1.006 639 E HN 0.197 nan 8.360 nan 0.000 0.417 640 R N 1.134 121.639 120.500 0.007 0.000 2.799 640 R HA 0.382 4.506 4.340 -0.359 0.000 0.270 640 R C -0.519 175.611 176.300 -0.283 0.000 1.010 640 R CA -1.104 54.900 56.100 -0.160 0.000 0.916 640 R CB 0.813 31.070 30.300 -0.071 0.000 1.228 640 R HN 0.452 nan 8.270 nan 0.000 0.469 641 L N 3.089 123.860 121.223 -0.755 0.000 2.578 641 L HA 0.051 4.176 4.340 -0.359 0.000 0.279 641 L C -1.773 175.027 176.870 -0.117 0.000 1.227 641 L CA -0.906 53.419 54.840 -0.859 0.000 0.900 641 L CB -0.103 40.925 42.059 -1.719 0.000 1.144 641 L HN 0.166 nan 8.230 nan 0.000 0.496 642 P HA 0.006 nan 4.420 nan 0.000 0.271 642 P C -0.400 176.922 177.300 0.036 0.000 1.233 642 P CA -0.430 62.714 63.100 0.074 0.000 0.789 642 P CB 0.485 32.202 31.700 0.029 0.000 0.951 643 M N 2.775 122.045 119.600 -0.550 0.000 2.217 643 M HA 0.216 4.480 4.480 -0.359 0.000 0.352 643 M C -2.261 173.854 176.300 -0.308 0.000 1.376 643 M CA -1.573 53.175 55.300 -0.919 0.000 1.107 643 M CB 0.124 32.048 32.600 -1.126 0.000 1.723 643 M HN 0.130 nan 8.290 nan 0.000 0.461 644 P HA 0.109 nan 4.420 nan 0.000 0.264 644 P C -2.499 174.677 177.300 -0.208 0.000 1.193 644 P CA -0.545 62.385 63.100 -0.282 0.000 0.763 644 P CB -0.205 31.245 31.700 -0.417 0.000 0.810 645 P HA -0.192 nan 4.420 nan 0.000 0.264 645 P C 0.482 177.724 177.300 -0.097 0.000 1.183 645 P CA 0.615 63.651 63.100 -0.107 0.000 0.763 645 P CB 0.296 31.952 31.700 -0.072 0.000 0.807 646 N N -0.419 118.239 118.700 -0.071 0.000 2.741 646 N HA -0.197 4.328 4.740 -0.359 0.000 0.251 646 N C -0.530 174.939 175.510 -0.069 0.000 1.112 646 N CA 0.407 53.425 53.050 -0.054 0.000 0.750 646 N CB -1.201 37.270 38.487 -0.028 0.000 1.119 646 N HN 0.558 nan 8.380 nan 0.000 0.561 647 C N 2.097 121.343 119.300 -0.090 0.000 2.435 647 C HA 0.476 4.721 4.460 -0.359 0.000 0.375 647 C C -1.858 173.111 174.990 -0.035 0.000 1.281 647 C CA -1.352 57.621 59.018 -0.076 0.000 1.963 647 C CB 0.566 28.254 27.740 -0.087 0.000 2.490 647 C HN 0.273 nan 8.230 nan 0.000 0.557 648 P HA 0.207 nan 4.420 nan 0.000 0.267 648 P C -2.304 175.016 177.300 0.033 0.000 1.205 648 P CA -0.869 62.231 63.100 0.001 0.000 0.765 648 P CB 0.418 32.116 31.700 -0.003 0.000 0.828 649 P HA -0.191 nan 4.420 nan 0.000 0.218 649 P C 1.634 178.988 177.300 0.089 0.000 1.146 649 P CA 1.934 65.086 63.100 0.087 0.000 0.813 649 P CB -0.441 31.296 31.700 0.061 0.000 0.778 650 T N -3.065 111.516 114.554 0.045 0.000 2.788 650 T HA -0.136 3.999 4.350 -0.359 0.000 0.268 650 T C 1.833 176.542 174.700 0.016 0.000 1.044 650 T CA 0.819 62.933 62.100 0.023 0.000 1.139 650 T CB -1.179 67.695 68.868 0.011 0.000 0.867 650 T HN 0.054 nan 8.240 nan 0.000 0.454 651 L N -0.986 120.255 121.223 0.030 0.000 2.072 651 L HA 0.039 4.164 4.340 -0.359 0.000 0.205 651 L C 2.637 179.521 176.870 0.023 0.000 1.079 651 L CA 1.474 56.324 54.840 0.016 0.000 0.752 651 L CB -0.422 41.646 42.059 0.016 0.000 0.906 651 L HN 0.248 nan 8.230 nan 0.000 0.436 652 Y N 0.075 120.342 120.300 -0.056 0.000 2.224 652 Y HA -0.282 4.051 4.550 -0.361 0.000 0.289 652 Y C 2.953 178.800 175.900 -0.088 0.000 1.146 652 Y CA 1.572 59.642 58.100 -0.049 0.000 1.182 652 Y CB -0.413 38.055 38.460 0.013 0.000 0.983 652 Y HN 0.272 nan 8.280 nan 0.000 0.524 653 S N -0.545 115.103 115.700 -0.087 0.000 2.419 653 S HA -0.165 4.090 4.470 -0.359 0.000 0.233 653 S C 1.980 176.442 174.600 -0.229 0.000 1.016 653 S CA 1.289 59.385 58.200 -0.173 0.000 0.974 653 S CB -0.675 62.493 63.200 -0.053 0.000 0.786 653 S HN 0.455 nan 8.310 nan 0.000 0.492 654 L N 0.768 121.872 121.223 -0.199 0.000 2.179 654 L HA 0.321 4.445 4.340 -0.359 0.000 0.208 654 L C 2.282 178.928 176.870 -0.373 0.000 1.096 654 L CA 1.472 56.190 54.840 -0.204 0.000 0.779 654 L CB -0.555 41.441 42.059 -0.106 0.000 0.922 654 L HN 0.355 nan 8.230 nan 0.000 0.443 655 M N -1.502 117.769 119.600 -0.548 0.000 2.123 655 M HA -0.149 4.116 4.480 -0.359 0.000 0.263 655 M C 2.000 177.462 176.300 -1.396 0.000 1.069 655 M CA 1.989 56.646 55.300 -1.071 0.000 1.133 655 M CB -0.752 31.185 32.600 -1.106 0.000 1.356 655 M HN 0.135 nan 8.290 nan 0.000 0.415 656 T N 0.916 114.911 114.554 -0.932 0.000 2.822 656 T HA -0.163 3.972 4.350 -0.359 0.000 0.270 656 T C 1.697 176.200 174.700 -0.329 0.000 1.064 656 T CA 1.357 63.158 62.100 -0.498 0.000 1.131 656 T CB -0.213 68.405 68.868 -0.416 0.000 0.858 656 T HN 0.384 nan 8.240 nan 0.000 0.483 657 K N 0.041 120.229 120.400 -0.354 0.000 2.167 657 K HA 0.081 4.186 4.320 -0.359 0.000 0.203 657 K C 2.450 178.918 176.600 -0.220 0.000 1.052 657 K CA 0.695 56.856 56.287 -0.210 0.000 0.956 657 K CB -0.156 32.244 32.500 -0.167 0.000 0.735 657 K HN 0.298 nan 8.250 nan 0.000 0.451 658 C N 0.112 119.167 119.300 -0.408 0.000 2.432 658 C HA -0.057 4.187 4.460 -0.359 0.000 0.282 658 C C 1.198 176.034 174.990 -0.257 0.000 1.388 658 C CA 0.059 58.863 59.018 -0.358 0.000 1.777 658 C CB -0.721 26.698 27.740 -0.535 0.000 1.882 658 C HN 0.571 nan 8.230 nan 0.000 0.520 659 W N 1.194 122.270 121.300 -0.372 0.000 3.305 659 W HA 0.518 4.956 4.660 -0.370 0.000 0.392 659 W C 0.822 177.301 176.519 -0.067 0.000 1.121 659 W CA -1.216 55.725 57.345 -0.673 0.000 1.909 659 W CB -1.254 27.682 29.460 -0.873 0.000 1.065 659 W HN 0.212 nan 8.180 nan 0.000 0.714 660 A N 0.362 123.326 122.820 0.240 0.000 2.488 660 A HA -0.011 4.094 4.320 -0.359 0.000 0.249 660 A C 0.779 178.615 177.584 0.420 0.000 1.083 660 A CA -0.097 52.100 52.037 0.266 0.000 0.768 660 A CB 0.171 19.262 19.000 0.151 0.000 1.017 660 A HN 0.392 nan 8.150 nan 0.000 0.496 661 Y N 1.968 122.453 120.300 0.309 0.000 2.165 661 Y HA -0.150 4.187 4.550 -0.354 0.000 0.286 661 Y C 1.105 177.085 175.900 0.134 0.000 1.155 661 Y CA 2.001 60.245 58.100 0.240 0.000 1.164 661 Y CB 0.262 38.810 38.460 0.145 0.000 0.978 661 Y HN 0.687 nan 8.280 nan 0.000 0.513 662 D N 1.313 121.895 120.400 0.302 0.000 2.338 662 D HA 0.014 4.438 4.640 -0.359 0.000 0.255 662 D C -1.650 174.716 176.300 0.110 0.000 1.237 662 D CA -1.964 52.149 54.000 0.189 0.000 0.883 662 D CB 1.172 42.063 40.800 0.152 0.000 1.087 662 D HN 0.176 nan 8.370 nan 0.000 0.485 663 P HA -0.194 nan 4.420 nan 0.000 0.218 663 P C 1.250 178.573 177.300 0.038 0.000 1.148 663 P CA 1.009 64.133 63.100 0.040 0.000 0.822 663 P CB 0.076 31.773 31.700 -0.005 0.000 0.784 664 S N -0.124 115.596 115.700 0.033 0.000 2.474 664 S HA -0.075 4.180 4.470 -0.359 0.000 0.235 664 S C 1.913 176.524 174.600 0.019 0.000 0.997 664 S CA 0.513 58.726 58.200 0.020 0.000 0.949 664 S CB -0.902 62.310 63.200 0.019 0.000 0.766 664 S HN 0.168 nan 8.310 nan 0.000 0.517 665 R N 0.595 121.117 120.500 0.037 0.000 2.310 665 R HA 0.261 4.386 4.340 -0.359 0.000 0.202 665 R C 0.311 176.620 176.300 0.015 0.000 0.933 665 R CA -0.016 56.102 56.100 0.030 0.000 1.054 665 R CB 0.118 30.449 30.300 0.052 0.000 0.985 665 R HN 0.373 nan 8.270 nan 0.000 0.489 666 R N 1.704 122.212 120.500 0.014 0.000 2.490 666 R HA 0.192 4.317 4.340 -0.359 0.000 0.278 666 R C -2.066 174.192 176.300 -0.070 0.000 1.069 666 R CA -1.671 54.418 56.100 -0.018 0.000 1.080 666 R CB 0.283 30.590 30.300 0.012 0.000 1.030 666 R HN -0.035 nan 8.270 nan 0.000 0.491 667 P HA 0.103 nan 4.420 nan 0.000 0.274 667 P C -0.702 176.463 177.300 -0.224 0.000 1.260 667 P CA -0.198 62.820 63.100 -0.137 0.000 0.793 667 P CB 0.870 32.490 31.700 -0.133 0.000 1.048 668 R N -0.829 119.543 120.500 -0.212 0.000 2.797 668 R HA 0.397 4.522 4.340 -0.359 0.000 0.251 668 R C 1.410 177.506 176.300 -0.340 0.000 1.107 668 R CA -0.672 55.258 56.100 -0.283 0.000 1.084 668 R CB 0.345 30.573 30.300 -0.119 0.000 1.205 668 R HN 0.355 nan 8.270 nan 0.000 0.515 669 F N -0.237 119.653 119.950 -0.101 0.000 2.325 669 F HA -0.140 4.188 4.527 -0.332 0.000 0.299 669 F C 2.328 178.062 175.800 -0.110 0.000 1.090 669 F CA 1.018 58.923 58.000 -0.159 0.000 1.392 669 F CB 0.051 38.917 39.000 -0.224 0.000 1.053 669 F HN 0.552 nan 8.300 nan 0.000 0.521 670 T N -0.534 114.065 114.554 0.076 0.000 2.759 670 T HA -0.257 3.878 4.350 -0.359 0.000 0.269 670 T C 1.868 176.592 174.700 0.039 0.000 1.042 670 T CA 1.717 63.849 62.100 0.054 0.000 1.140 670 T CB -0.264 68.628 68.868 0.041 0.000 0.864 670 T HN 0.424 nan 8.240 nan 0.000 0.455 671 E N 0.394 120.599 120.200 0.008 0.000 2.112 671 E HA -0.024 4.111 4.350 -0.359 0.000 0.190 671 E C 2.168 178.778 176.600 0.016 0.000 0.979 671 E CA 0.498 56.900 56.400 0.003 0.000 0.814 671 E CB -0.153 29.531 29.700 -0.026 0.000 0.762 671 E HN 0.424 nan 8.360 nan 0.000 0.460 672 L N 1.151 122.376 121.223 0.002 0.000 2.017 672 L HA -0.172 3.953 4.340 -0.359 0.000 0.208 672 L C 2.853 179.792 176.870 0.114 0.000 1.073 672 L CA 1.600 56.473 54.840 0.055 0.000 0.745 672 L CB -0.443 41.648 42.059 0.052 0.000 0.894 672 L HN 0.135 nan 8.230 nan 0.000 0.432 673 K N 0.352 120.807 120.400 0.092 0.000 2.152 673 K HA -0.214 3.891 4.320 -0.359 0.000 0.206 673 K C 1.975 178.696 176.600 0.201 0.000 1.048 673 K CA 1.456 57.800 56.287 0.096 0.000 0.933 673 K CB -0.037 32.468 32.500 0.008 0.000 0.721 673 K HN 0.305 nan 8.250 nan 0.000 0.447 674 A N 0.614 123.513 122.820 0.132 0.000 1.930 674 A HA -0.078 4.027 4.320 -0.359 0.000 0.215 674 A C 1.923 179.568 177.584 0.102 0.000 1.176 674 A CA 0.872 52.980 52.037 0.119 0.000 0.632 674 A CB -0.228 18.815 19.000 0.072 0.000 0.819 674 A HN 0.407 nan 8.150 nan 0.000 0.445 675 Q N -0.499 119.354 119.800 0.088 0.000 2.187 675 Q HA 0.039 4.164 4.340 -0.359 0.000 0.199 675 Q C 1.977 178.028 176.000 0.085 0.000 0.957 675 Q CA 0.886 56.729 55.803 0.066 0.000 0.857 675 Q CB -0.184 28.579 28.738 0.042 0.000 0.929 675 Q HN 0.645 nan 8.270 nan 0.000 0.453 676 L N -0.121 121.193 121.223 0.152 0.000 2.093 676 L HA -0.175 3.950 4.340 -0.359 0.000 0.208 676 L C 2.595 179.536 176.870 0.118 0.000 1.085 676 L CA 0.747 55.698 54.840 0.185 0.000 0.755 676 L CB -0.382 41.873 42.059 0.327 0.000 0.904 676 L HN 0.172 nan 8.230 nan 0.000 0.435 677 S N -0.777 114.996 115.700 0.122 0.000 2.353 677 S HA -0.216 4.039 4.470 -0.359 0.000 0.222 677 S C 1.977 176.532 174.600 -0.076 0.000 1.035 677 S CA 2.093 60.227 58.200 -0.111 0.000 1.025 677 S CB -0.209 62.973 63.200 -0.030 0.000 0.902 677 S HN 0.435 nan 8.310 nan 0.000 0.440 678 T N 2.966 117.513 114.554 -0.012 0.000 2.544 678 T HA -0.138 3.997 4.350 -0.359 0.000 0.264 678 T C 1.739 176.426 174.700 -0.022 0.000 1.096 678 T CA 1.961 64.053 62.100 -0.014 0.000 1.181 678 T CB -0.731 68.141 68.868 0.006 0.000 0.864 678 T HN 0.415 nan 8.240 nan 0.000 0.415 679 I N 0.765 121.332 120.570 -0.006 0.000 2.236 679 I HA -0.208 3.747 4.170 -0.359 0.000 0.249 679 I C 2.351 178.451 176.117 -0.027 0.000 1.102 679 I CA 0.954 62.249 61.300 -0.008 0.000 1.365 679 I CB -0.445 37.561 38.000 0.009 0.000 1.051 679 I HN 0.170 nan 8.210 nan 0.000 0.420 680 L N 0.764 121.958 121.223 -0.048 0.000 2.056 680 L HA -0.163 3.962 4.340 -0.359 0.000 0.207 680 L C 2.268 179.089 176.870 -0.083 0.000 1.078 680 L CA 1.917 56.709 54.840 -0.081 0.000 0.749 680 L CB -0.617 41.351 42.059 -0.151 0.000 0.901 680 L HN 0.040 nan 8.230 nan 0.000 0.433 681 E N -0.202 119.947 120.200 -0.084 0.000 2.204 681 E HA -0.207 3.927 4.350 -0.359 0.000 0.194 681 E C 2.111 178.684 176.600 -0.046 0.000 0.989 681 E CA 1.061 57.420 56.400 -0.068 0.000 0.824 681 E CB -0.119 29.543 29.700 -0.064 0.000 0.756 681 E HN 0.650 nan 8.360 nan 0.000 0.477 682 E N -0.019 120.159 120.200 -0.037 0.000 2.158 682 E HA -0.160 3.975 4.350 -0.359 0.000 0.191 682 E C 1.364 177.948 176.600 -0.027 0.000 0.982 682 E CA 0.688 57.072 56.400 -0.026 0.000 0.823 682 E CB 0.196 29.885 29.700 -0.019 0.000 0.766 682 E HN 0.005 nan 8.360 nan 0.000 0.468 683 E N 0.562 120.742 120.200 -0.033 0.000 2.318 683 E HA -0.013 4.122 4.350 -0.359 0.000 0.193 683 E C 1.520 178.099 176.600 -0.035 0.000 0.998 683 E CA 0.603 56.983 56.400 -0.032 0.000 0.859 683 E CB 0.234 29.912 29.700 -0.036 0.000 0.812 683 E HN 0.092 nan 8.360 nan 0.000 0.492 684 K N -0.037 120.338 120.400 -0.042 0.000 1.965 684 K HA 0.084 4.189 4.320 -0.359 0.000 0.214 684 K C 0.796 177.378 176.600 -0.030 0.000 1.042 684 K CA 1.080 57.342 56.287 -0.041 0.000 0.950 684 K CB -0.189 32.280 32.500 -0.051 0.000 0.733 684 K HN 0.035 nan 8.250 nan 0.000 0.441 685 A N 2.256 125.059 122.820 -0.029 0.000 3.048 685 A HA 0.093 4.198 4.320 -0.359 0.000 0.264 685 A C -0.428 177.145 177.584 -0.018 0.000 1.796 685 A CA 0.442 52.467 52.037 -0.022 0.000 1.445 685 A CB -0.347 18.640 19.000 -0.021 0.000 1.074 685 A HN 0.362 nan 8.150 nan 0.000 0.621 686 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 686 Q HA 0.000 4.125 4.340 -0.359 0.000 0.214 686 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 686 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481