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 1bw9_1_B DATA FIRST_RESID 401 DATA SEQUENCE SIDSALNWDG EMTVTRFDKM TGAHFVIRLD STQLGPAAGG TRAAQYSQLA DATA SEQUENCE DALTDAGKLA GAMTLKMAVS NLPMGGGKSV IALPAPRHSI DPSTWARILR DATA SEQUENCE IHAENIDKLS GNYWTGPDVN TNSADMDTLN DTTEFVFGRS LERGGAGSSA DATA SEQUENCE FTTAVGVFEA MKATVAHRGL GSLDGLTVLV QGLGAVGGSL ASLAAEAGAQ DATA SEQUENCE LLVADTDTER VAHAVALGHT AVALEDVLST PCDVFAPCAM GGVITTEVAR DATA SEQUENCE TLDCSVVAGA ANNVIADEAA SDILHARGIL YAPDFVANAG GAIHLVGREV DATA SEQUENCE LGWSESVVHE RAVAIGDTLN QVFEISDNDG VTPDEAARTL AGRRARE 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 401 S HA 0.000 nan 4.470 nan 0.000 0.327 401 S C 0.000 174.599 174.600 -0.002 0.000 1.055 401 S CA 0.000 58.201 58.200 0.002 0.000 1.107 401 S CB 0.000 63.208 63.200 0.013 0.000 0.593 402 I N 0.898 121.468 120.570 0.000 0.000 2.151 402 I HA -0.195 3.976 4.170 0.000 0.000 0.243 402 I C 2.370 178.497 176.117 0.016 0.000 1.080 402 I CA 2.253 63.553 61.300 0.001 0.000 1.339 402 I CB -0.547 37.455 38.000 0.002 0.000 1.039 402 I HN 0.851 nan 8.210 nan 0.000 0.409 403 D N 0.407 120.822 120.400 0.025 0.000 2.104 403 D HA -0.158 4.482 4.640 0.000 0.000 0.194 403 D C 2.240 178.583 176.300 0.072 0.000 0.994 403 D CA 1.441 55.467 54.000 0.044 0.000 0.830 403 D CB 0.129 40.953 40.800 0.041 0.000 0.959 403 D HN 0.100 nan 8.370 nan 0.000 0.452 404 S N -0.739 114.997 115.700 0.060 0.000 2.453 404 S HA -0.005 4.465 4.470 0.000 0.000 0.231 404 S C 1.804 176.416 174.600 0.020 0.000 1.005 404 S CA 0.740 58.983 58.200 0.071 0.000 0.949 404 S CB 0.037 63.258 63.200 0.034 0.000 0.774 404 S HN 0.397 nan 8.310 nan 0.000 0.510 405 A N 0.929 123.747 122.820 -0.003 0.000 1.887 405 A HA 0.279 4.600 4.320 0.000 0.000 0.212 405 A C 1.900 179.486 177.584 0.003 0.000 1.198 405 A CA 0.622 52.632 52.037 -0.046 0.000 0.628 405 A CB -0.232 18.733 19.000 -0.059 0.000 0.847 405 A HN 0.429 nan 8.150 nan 0.000 0.449 406 L N -1.291 119.954 121.223 0.036 0.000 2.388 406 L HA 0.150 4.491 4.340 0.000 0.000 0.209 406 L C 0.446 177.373 176.870 0.095 0.000 1.061 406 L CA 0.270 55.142 54.840 0.053 0.000 0.834 406 L CB -0.258 41.816 42.059 0.025 0.000 1.029 406 L HN 0.197 nan 8.230 nan 0.000 0.473 407 N N -0.076 118.684 118.700 0.100 0.000 2.455 407 N HA 0.018 4.758 4.740 0.000 0.000 0.258 407 N C -0.593 175.003 175.510 0.143 0.000 1.158 407 N CA -0.149 52.956 53.050 0.092 0.000 0.893 407 N CB 0.003 38.522 38.487 0.054 0.000 1.173 407 N HN 0.203 nan 8.380 nan 0.000 0.503 408 W N 2.554 123.843 121.300 -0.019 0.000 2.238 408 W HA 0.101 4.762 4.660 0.001 0.000 0.321 408 W C 0.751 177.259 176.519 -0.018 0.000 1.293 408 W CA -0.656 56.678 57.345 -0.019 0.000 1.204 408 W CB 0.756 30.202 29.460 -0.023 0.000 1.167 408 W HN 0.161 nan 8.180 nan 0.000 0.553 409 D N 2.949 123.007 120.400 -0.569 0.000 2.325 409 D HA 0.147 4.787 4.640 0.000 0.000 0.225 409 D C 0.874 176.649 176.300 -0.875 0.000 1.096 409 D CA -0.164 53.498 54.000 -0.563 0.000 0.844 409 D CB -0.492 40.103 40.800 -0.341 0.000 0.925 409 D HN 0.337 nan 8.370 nan 0.000 0.513 410 G N 0.186 107.894 108.800 -1.820 0.000 2.651 410 G HA2 0.087 4.047 3.960 0.000 0.000 0.260 410 G HA3 0.087 4.047 3.960 0.000 0.000 0.260 410 G C 0.566 175.045 174.900 -0.702 0.000 1.216 410 G CA -0.548 43.574 45.100 -1.630 0.000 0.913 410 G HN 0.086 nan 8.290 nan 0.000 0.535 411 E N -1.098 118.902 120.200 -0.333 0.000 2.106 411 E HA 0.004 4.355 4.350 0.000 0.000 0.192 411 E C 0.842 177.434 176.600 -0.014 0.000 0.984 411 E CA 0.796 57.122 56.400 -0.124 0.000 0.806 411 E CB 0.116 29.786 29.700 -0.050 0.000 0.750 411 E HN 0.407 nan 8.360 nan 0.000 0.458 412 M N -0.344 119.329 119.600 0.121 0.000 2.490 412 M HA 0.184 4.664 4.480 0.000 0.000 0.286 412 M C -1.832 174.621 176.300 0.256 0.000 1.185 412 M CA -0.204 55.187 55.300 0.150 0.000 0.912 412 M CB 2.565 35.208 32.600 0.071 0.000 1.744 412 M HN -0.266 nan 8.290 nan 0.000 0.494 413 T N 2.921 117.579 114.554 0.173 0.000 2.824 413 T HA 0.683 5.033 4.350 0.000 0.000 0.282 413 T C -1.296 173.425 174.700 0.035 0.000 0.993 413 T CA -0.522 61.633 62.100 0.092 0.000 0.967 413 T CB 1.799 70.720 68.868 0.089 0.000 0.960 413 T HN 0.438 nan 8.240 nan 0.000 0.441 414 V N 3.994 123.907 119.914 -0.002 0.000 2.448 414 V HA 0.764 4.884 4.120 0.000 0.000 0.295 414 V C 0.216 176.325 176.094 0.025 0.000 1.025 414 V CA -0.690 61.613 62.300 0.006 0.000 0.859 414 V CB 1.837 33.653 31.823 -0.013 0.000 0.988 414 V HN 1.130 nan 8.190 nan 0.000 0.431 415 T N 2.654 117.240 114.554 0.053 0.000 2.906 415 T HA 0.877 5.227 4.350 0.000 0.000 0.295 415 T C -0.763 174.017 174.700 0.134 0.000 1.075 415 T CA -0.950 61.213 62.100 0.105 0.000 1.005 415 T CB 2.639 71.561 68.868 0.091 0.000 1.136 415 T HN 0.717 nan 8.240 nan 0.000 0.498 416 R N 0.782 121.422 120.500 0.232 0.000 2.634 416 R HA 0.611 4.952 4.340 0.000 0.000 0.263 416 R C -2.302 174.233 176.300 0.391 0.000 1.060 416 R CA -0.863 55.365 56.100 0.214 0.000 0.898 416 R CB 1.814 32.130 30.300 0.028 0.000 1.253 416 R HN 0.669 nan 8.270 nan 0.000 0.461 417 F N 2.352 122.347 119.950 0.074 0.000 2.507 417 F HA 0.419 4.946 4.527 0.000 0.000 0.325 417 F C -1.221 174.564 175.800 -0.025 0.000 1.116 417 F CA -1.088 56.856 58.000 -0.093 0.000 0.930 417 F CB 1.893 40.750 39.000 -0.239 0.000 1.146 417 F HN 0.559 nan 8.300 nan 0.000 0.447 418 D N 5.008 124.970 120.400 -0.730 0.000 2.461 418 D HA 0.229 4.869 4.640 0.000 0.000 0.240 418 D C 0.766 176.452 176.300 -1.024 0.000 1.094 418 D CA -0.252 53.385 54.000 -0.604 0.000 0.868 418 D CB 1.270 41.987 40.800 -0.138 0.000 1.062 418 D HN 0.633 nan 8.370 nan 0.000 0.530 419 K N 3.072 122.883 120.400 -0.982 0.000 2.074 419 K HA -0.202 4.118 4.320 0.000 0.000 0.209 419 K C 1.838 178.271 176.600 -0.278 0.000 1.048 419 K CA 1.333 57.258 56.287 -0.603 0.000 0.926 419 K CB -0.012 32.381 32.500 -0.179 0.000 0.713 419 K HN 0.572 nan 8.250 nan 0.000 0.444 420 M N 0.218 119.690 119.600 -0.213 0.000 2.082 420 M HA -0.198 4.282 4.480 0.000 0.000 0.258 420 M C 1.787 178.036 176.300 -0.086 0.000 1.069 420 M CA 2.456 57.689 55.300 -0.111 0.000 1.102 420 M CB -0.171 32.377 32.600 -0.087 0.000 1.336 420 M HN 0.313 nan 8.290 nan 0.000 0.404 421 T N -3.945 110.543 114.554 -0.109 0.000 3.057 421 T HA 0.325 4.675 4.350 0.000 0.000 0.254 421 T C 1.404 176.075 174.700 -0.048 0.000 1.094 421 T CA 0.609 62.679 62.100 -0.049 0.000 1.088 421 T CB 0.121 68.983 68.868 -0.010 0.000 0.934 421 T HN 0.681 nan 8.240 nan 0.000 0.497 422 G N 1.475 110.197 108.800 -0.129 0.000 2.148 422 G HA2 -0.047 3.914 3.960 0.000 0.000 0.254 422 G HA3 -0.047 3.914 3.960 0.000 0.000 0.254 422 G C 0.241 175.175 174.900 0.057 0.000 0.981 422 G CA -0.029 45.075 45.100 0.007 0.000 0.670 422 G HN 1.190 nan 8.290 nan 0.000 0.528 423 A N 0.481 123.244 122.820 -0.096 0.000 2.327 423 A HA 0.696 5.016 4.320 0.000 0.000 0.283 423 A C 0.164 177.626 177.584 -0.205 0.000 1.127 423 A CA -0.342 51.590 52.037 -0.174 0.000 0.810 423 A CB 0.457 19.230 19.000 -0.378 0.000 1.066 423 A HN 0.443 nan 8.150 nan 0.000 0.492 424 H N 0.481 119.453 119.070 -0.163 0.000 2.472 424 H HA 0.540 5.096 4.556 0.000 0.000 0.338 424 H C -1.519 173.584 175.328 -0.374 0.000 1.133 424 H CA 0.099 56.148 56.048 0.001 0.000 1.216 424 H CB 1.441 31.235 29.762 0.053 0.000 1.497 424 H HN 0.549 nan 8.280 nan 0.000 0.500 425 F N 1.226 121.258 119.950 0.137 0.000 2.529 425 F HA 0.387 4.914 4.527 0.000 0.000 0.320 425 F C -0.225 175.584 175.800 0.015 0.000 1.118 425 F CA -0.740 57.278 58.000 0.030 0.000 0.915 425 F CB 1.737 40.753 39.000 0.027 0.000 1.161 425 F HN 0.073 nan 8.300 nan 0.000 0.445 426 V N 4.643 124.611 119.914 0.090 0.000 2.686 426 V HA 0.542 4.662 4.120 0.000 0.000 0.306 426 V C -0.503 175.574 176.094 -0.029 0.000 1.065 426 V CA -0.787 61.512 62.300 -0.003 0.000 0.894 426 V CB 2.371 34.121 31.823 -0.122 0.000 1.004 426 V HN 0.575 nan 8.190 nan 0.000 0.424 427 I N 4.337 124.867 120.570 -0.066 0.000 2.478 427 I HA 0.574 4.744 4.170 0.000 0.000 0.287 427 I C -0.289 175.706 176.117 -0.204 0.000 1.042 427 I CA -0.572 60.623 61.300 -0.175 0.000 1.067 427 I CB 2.050 39.908 38.000 -0.238 0.000 1.233 427 I HN 0.438 nan 8.210 nan 0.000 0.431 428 R N 6.445 126.796 120.500 -0.249 0.000 2.437 428 R HA 0.631 4.971 4.340 0.000 0.000 0.310 428 R C -1.194 175.093 176.300 -0.021 0.000 0.955 428 R CA -0.786 55.198 56.100 -0.192 0.000 0.851 428 R CB 2.061 32.002 30.300 -0.598 0.000 1.161 428 R HN 0.530 nan 8.270 nan 0.000 0.446 429 L N 3.301 124.619 121.223 0.159 0.000 2.272 429 L HA 0.194 4.534 4.340 0.000 0.000 0.284 429 L C 0.724 177.797 176.870 0.339 0.000 1.045 429 L CA -0.319 54.630 54.840 0.182 0.000 0.842 429 L CB 1.276 43.398 42.059 0.105 0.000 1.224 429 L HN 0.689 nan 8.230 nan 0.000 0.430 430 D N 1.535 122.150 120.400 0.358 0.000 2.097 430 D HA -0.108 4.532 4.640 0.000 0.000 0.197 430 D C 0.654 176.969 176.300 0.025 0.000 0.984 430 D CA 1.002 55.157 54.000 0.257 0.000 0.826 430 D CB 0.564 41.540 40.800 0.293 0.000 0.973 430 D HN 0.415 nan 8.370 nan 0.000 0.460 431 S N -2.454 113.285 115.700 0.064 0.000 2.533 431 S HA 0.428 4.898 4.470 0.000 0.000 0.271 431 S C -0.258 174.371 174.600 0.050 0.000 1.143 431 S CA -0.280 57.931 58.200 0.019 0.000 0.891 431 S CB 1.496 64.698 63.200 0.002 0.000 1.105 431 S HN 0.174 nan 8.310 nan 0.000 0.468 432 T N 1.197 115.769 114.554 0.031 0.000 3.200 432 T HA 0.198 4.548 4.350 0.000 0.000 0.284 432 T C 1.171 175.884 174.700 0.021 0.000 1.009 432 T CA -0.033 62.092 62.100 0.042 0.000 0.907 432 T CB 0.528 69.422 68.868 0.044 0.000 1.120 432 T HN 0.488 nan 8.240 nan 0.000 0.534 433 Q N 1.980 121.785 119.800 0.008 0.000 2.002 433 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 433 Q C 1.730 177.732 176.000 0.003 0.000 0.988 433 Q CA 1.800 57.603 55.803 -0.001 0.000 0.843 433 Q CB -0.725 28.007 28.738 -0.010 0.000 0.908 433 Q HN 0.653 nan 8.270 nan 0.000 0.420 434 L N -0.519 120.708 121.223 0.006 0.000 2.599 434 L HA 0.285 4.625 4.340 0.000 0.000 0.230 434 L C 0.846 177.717 176.870 0.003 0.000 1.141 434 L CA 0.200 55.041 54.840 0.003 0.000 0.877 434 L CB -0.208 41.852 42.059 0.002 0.000 1.009 434 L HN 0.448 nan 8.230 nan 0.000 0.447 435 G N -1.065 107.744 108.800 0.015 0.000 2.362 435 G HA2 0.026 3.986 3.960 0.000 0.000 0.288 435 G HA3 0.026 3.986 3.960 0.000 0.000 0.288 435 G C -3.104 171.827 174.900 0.052 0.000 1.305 435 G CA -1.090 44.022 45.100 0.019 0.000 0.910 435 G HN -0.289 nan 8.290 nan 0.000 0.518 436 P HA 0.425 nan 4.420 nan 0.000 0.266 436 P C 0.295 177.703 177.300 0.181 0.000 1.195 436 P CA 0.679 63.865 63.100 0.143 0.000 0.768 436 P CB 0.641 32.483 31.700 0.237 0.000 0.838 437 A N 2.385 125.342 122.820 0.227 0.000 2.462 437 A HA 0.519 4.840 4.320 0.000 0.000 0.243 437 A C 0.220 178.031 177.584 0.379 0.000 1.076 437 A CA 0.437 52.645 52.037 0.285 0.000 0.773 437 A CB -0.432 18.755 19.000 0.312 0.000 1.010 437 A HN 0.600 nan 8.150 nan 0.000 0.493 438 A N 1.110 124.133 122.820 0.338 0.000 2.515 438 A HA 0.944 5.264 4.320 0.000 0.000 0.298 438 A C -0.088 177.709 177.584 0.355 0.000 1.059 438 A CA 0.020 52.257 52.037 0.334 0.000 0.698 438 A CB 1.656 20.870 19.000 0.358 0.000 1.289 438 A HN 2.569 nan 8.150 nan 0.000 0.404 439 G N -0.504 108.520 108.800 0.373 0.000 2.361 439 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 439 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 439 G C -0.120 174.995 174.900 0.359 0.000 1.544 439 G CA 0.201 45.508 45.100 0.345 0.000 0.860 439 G HN 1.499 nan 8.290 nan 0.000 0.610 440 G N -0.821 108.148 108.800 0.282 0.000 2.653 440 G HA2 0.520 4.480 3.960 0.000 0.000 0.265 440 G HA3 0.520 4.480 3.960 0.000 0.000 0.265 440 G C -0.128 174.951 174.900 0.298 0.000 1.237 440 G CA 0.103 45.368 45.100 0.274 0.000 0.946 440 G HN 0.789 nan 8.290 nan 0.000 0.522 441 T N 0.138 114.858 114.554 0.277 0.000 2.756 441 T HA 0.431 4.781 4.350 0.000 0.000 0.290 441 T C 0.216 175.023 174.700 0.178 0.000 0.985 441 T CA -0.306 61.942 62.100 0.247 0.000 0.955 441 T CB 0.905 69.956 68.868 0.306 0.000 0.930 441 T HN 0.551 nan 8.240 nan 0.000 0.451 442 R N 2.362 122.945 120.500 0.138 0.000 2.346 442 R HA 0.715 5.055 4.340 0.000 0.000 0.311 442 R C -1.060 175.323 176.300 0.137 0.000 0.983 442 R CA -0.595 55.590 56.100 0.140 0.000 0.880 442 R CB 0.721 31.105 30.300 0.140 0.000 1.100 442 R HN 0.646 nan 8.270 nan 0.000 0.453 443 A N 3.279 126.198 122.820 0.165 0.000 2.319 443 A HA 0.818 5.138 4.320 0.000 0.000 0.310 443 A C -1.175 176.492 177.584 0.137 0.000 1.152 443 A CA -0.193 51.954 52.037 0.184 0.000 0.783 443 A CB 1.476 20.686 19.000 0.351 0.000 1.184 443 A HN 0.972 nan 8.150 nan 0.000 0.474 444 A N 1.943 124.847 122.820 0.141 0.000 2.564 444 A HA 0.727 5.047 4.320 0.000 0.000 0.291 444 A C -0.987 176.570 177.584 -0.045 0.000 1.102 444 A CA -0.536 51.492 52.037 -0.014 0.000 0.660 444 A CB 0.666 19.572 19.000 -0.156 0.000 1.283 444 A HN 0.800 nan 8.150 nan 0.000 0.430 445 Q N -0.256 119.425 119.800 -0.197 0.000 2.243 445 Q HA 0.611 4.951 4.340 0.000 0.000 0.252 445 Q C -1.875 173.909 176.000 -0.360 0.000 0.909 445 Q CA -0.039 55.682 55.803 -0.137 0.000 0.922 445 Q CB 0.866 29.540 28.738 -0.108 0.000 1.215 445 Q HN 0.593 nan 8.270 nan 0.000 0.427 446 Y N 0.118 120.405 120.300 -0.021 0.000 2.499 446 Y HA 0.199 4.749 4.550 0.001 0.000 0.347 446 Y C 1.016 176.899 175.900 -0.028 0.000 0.987 446 Y CA -0.656 57.427 58.100 -0.028 0.000 1.044 446 Y CB 2.213 40.647 38.460 -0.044 0.000 1.245 446 Y HN 0.685 nan 8.280 nan 0.000 0.461 447 S N 0.545 116.310 115.700 0.108 0.000 2.368 447 S HA -0.103 4.367 4.470 0.000 0.000 0.225 447 S C -0.007 174.619 174.600 0.043 0.000 1.030 447 S CA 1.102 59.334 58.200 0.053 0.000 0.999 447 S CB -0.114 63.106 63.200 0.035 0.000 0.844 447 S HN 0.628 nan 8.310 nan 0.000 0.459 448 Q N -0.973 118.856 119.800 0.049 0.000 2.379 448 Q HA 0.441 4.781 4.340 0.000 0.000 0.278 448 Q C 0.002 175.965 176.000 -0.061 0.000 1.068 448 Q CA -0.515 55.278 55.803 -0.015 0.000 0.816 448 Q CB 1.893 30.615 28.738 -0.026 0.000 1.387 448 Q HN 0.019 nan 8.270 nan 0.000 0.413 449 L N 1.705 122.835 121.223 -0.154 0.000 2.079 449 L HA -0.234 4.106 4.340 0.000 0.000 0.210 449 L C 2.080 178.821 176.870 -0.214 0.000 1.081 449 L CA 2.360 57.050 54.840 -0.251 0.000 0.752 449 L CB -0.302 41.530 42.059 -0.379 0.000 0.896 449 L HN 0.964 nan 8.230 nan 0.000 0.433 450 A N -0.639 122.093 122.820 -0.145 0.000 1.948 450 A HA -0.283 4.037 4.320 0.000 0.000 0.220 450 A C 1.961 179.473 177.584 -0.121 0.000 1.177 450 A CA 2.174 54.141 52.037 -0.116 0.000 0.636 450 A CB -0.746 18.212 19.000 -0.071 0.000 0.815 450 A HN 0.541 nan 8.150 nan 0.000 0.449 451 D N -0.023 120.324 120.400 -0.088 0.000 2.144 451 D HA -0.029 4.611 4.640 0.000 0.000 0.200 451 D C 2.225 178.386 176.300 -0.231 0.000 0.978 451 D CA 1.446 55.425 54.000 -0.035 0.000 0.833 451 D CB -0.462 40.434 40.800 0.161 0.000 0.961 451 D HN 0.466 nan 8.370 nan 0.000 0.470 452 A N 0.900 123.394 122.820 -0.542 0.000 1.898 452 A HA -0.086 4.234 4.320 0.000 0.000 0.216 452 A C 2.413 179.693 177.584 -0.507 0.000 1.181 452 A CA 0.751 52.204 52.037 -0.974 0.000 0.620 452 A CB -0.750 17.684 19.000 -0.945 0.000 0.819 452 A HN 0.155 nan 8.150 nan 0.000 0.442 453 L N -0.854 120.158 121.223 -0.352 0.000 2.017 453 L HA -0.169 4.172 4.340 0.000 0.000 0.208 453 L C 2.842 179.525 176.870 -0.311 0.000 1.073 453 L CA 1.802 56.463 54.840 -0.298 0.000 0.745 453 L CB -0.881 41.047 42.059 -0.219 0.000 0.894 453 L HN 0.339 nan 8.230 nan 0.000 0.432 454 T N -1.069 113.348 114.554 -0.228 0.000 2.652 454 T HA -0.239 4.111 4.350 0.000 0.000 0.267 454 T C 1.556 176.150 174.700 -0.177 0.000 1.039 454 T CA 1.781 63.777 62.100 -0.173 0.000 1.153 454 T CB -0.259 68.560 68.868 -0.081 0.000 0.863 454 T HN 0.294 nan 8.240 nan 0.000 0.428 455 D N 0.864 121.179 120.400 -0.143 0.000 2.123 455 D HA -0.039 4.601 4.640 0.000 0.000 0.196 455 D C 2.261 178.481 176.300 -0.134 0.000 0.992 455 D CA 1.273 55.230 54.000 -0.072 0.000 0.833 455 D CB -0.410 40.402 40.800 0.019 0.000 0.954 455 D HN 0.356 nan 8.370 nan 0.000 0.455 456 A N 0.001 122.677 122.820 -0.239 0.000 1.940 456 A HA -0.032 4.288 4.320 0.000 0.000 0.219 456 A C 2.345 179.696 177.584 -0.389 0.000 1.176 456 A CA 2.170 54.044 52.037 -0.272 0.000 0.631 456 A CB -1.070 17.736 19.000 -0.323 0.000 0.814 456 A HN 0.353 nan 8.150 nan 0.000 0.446 457 G N -0.509 107.919 108.800 -0.620 0.000 2.394 457 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 457 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 457 G C 1.661 176.440 174.900 -0.201 0.000 1.165 457 G CA 0.937 45.472 45.100 -0.941 0.000 0.784 457 G HN 0.573 nan 8.290 nan 0.000 0.535 458 K N -0.005 120.324 120.400 -0.118 0.000 2.057 458 K HA 0.065 4.385 4.320 0.000 0.000 0.207 458 K C 2.448 179.080 176.600 0.052 0.000 1.049 458 K CA 0.792 57.097 56.287 0.029 0.000 0.931 458 K CB -0.285 32.234 32.500 0.033 0.000 0.714 458 K HN 0.252 nan 8.250 nan 0.000 0.440 459 L N 0.486 121.721 121.223 0.020 0.000 2.056 459 L HA -0.152 4.189 4.340 0.000 0.000 0.207 459 L C 2.617 179.534 176.870 0.079 0.000 1.078 459 L CA 1.110 55.985 54.840 0.058 0.000 0.749 459 L CB -0.604 41.487 42.059 0.054 0.000 0.901 459 L HN 0.192 nan 8.230 nan 0.000 0.433 460 A N 0.478 123.333 122.820 0.058 0.000 1.877 460 A HA -0.126 4.194 4.320 0.000 0.000 0.216 460 A C 2.427 180.116 177.584 0.176 0.000 1.186 460 A CA 1.778 53.892 52.037 0.129 0.000 0.620 460 A CB -1.340 17.737 19.000 0.127 0.000 0.822 460 A HN 0.431 nan 8.150 nan 0.000 0.443 461 G N -0.572 108.353 108.800 0.209 0.000 2.422 461 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 461 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 461 G C 1.726 176.639 174.900 0.022 0.000 1.146 461 G CA 1.436 46.623 45.100 0.146 0.000 0.769 461 G HN 0.808 nan 8.290 nan 0.000 0.547 462 A N 0.591 123.436 122.820 0.042 0.000 1.933 462 A HA -0.010 4.310 4.320 0.000 0.000 0.218 462 A C 2.432 180.035 177.584 0.031 0.000 1.175 462 A CA 1.972 54.018 52.037 0.015 0.000 0.628 462 A CB -0.325 18.745 19.000 0.117 0.000 0.814 462 A HN 0.296 nan 8.150 nan 0.000 0.444 463 M N -0.414 119.236 119.600 0.082 0.000 2.117 463 M HA -0.103 4.378 4.480 0.000 0.000 0.262 463 M C 2.204 178.544 176.300 0.067 0.000 1.065 463 M CA 2.026 57.388 55.300 0.103 0.000 1.114 463 M CB -2.074 30.615 32.600 0.147 0.000 1.361 463 M HN 0.434 nan 8.290 nan 0.000 0.408 464 T N 1.656 116.236 114.554 0.043 0.000 2.684 464 T HA -0.121 4.230 4.350 0.000 0.000 0.267 464 T C 2.062 176.734 174.700 -0.047 0.000 1.036 464 T CA 1.249 63.356 62.100 0.012 0.000 1.148 464 T CB -0.374 68.495 68.868 0.002 0.000 0.863 464 T HN 0.303 nan 8.240 nan 0.000 0.436 465 L N 0.599 121.727 121.223 -0.160 0.000 2.046 465 L HA -0.100 4.240 4.340 0.000 0.000 0.208 465 L C 2.690 179.525 176.870 -0.057 0.000 1.077 465 L CA 1.407 56.053 54.840 -0.323 0.000 0.747 465 L CB -0.483 40.939 42.059 -1.063 0.000 0.896 465 L HN 0.210 nan 8.230 nan 0.000 0.432 466 K N -0.159 120.276 120.400 0.058 0.000 2.009 466 K HA -0.211 4.109 4.320 0.000 0.000 0.210 466 K C 2.275 178.944 176.600 0.115 0.000 1.049 466 K CA 1.476 57.881 56.287 0.196 0.000 0.929 466 K CB 0.029 32.634 32.500 0.174 0.000 0.714 466 K HN 0.112 nan 8.250 nan 0.000 0.440 467 M N 0.488 120.130 119.600 0.070 0.000 2.117 467 M HA -0.099 4.381 4.480 0.000 0.000 0.262 467 M C 2.424 178.748 176.300 0.040 0.000 1.065 467 M CA 1.607 56.934 55.300 0.046 0.000 1.114 467 M CB -1.198 31.423 32.600 0.036 0.000 1.361 467 M HN 0.292 nan 8.290 nan 0.000 0.408 468 A N -0.183 122.657 122.820 0.033 0.000 1.851 468 A HA -0.141 4.180 4.320 0.000 0.000 0.216 468 A C 2.438 180.051 177.584 0.048 0.000 1.195 468 A CA 2.206 54.260 52.037 0.027 0.000 0.622 468 A CB -1.241 17.761 19.000 0.003 0.000 0.831 468 A HN 0.303 nan 8.150 nan 0.000 0.444 469 V N 0.100 120.066 119.914 0.087 0.000 2.809 469 V HA -0.092 4.028 4.120 0.000 0.000 0.256 469 V C 1.942 178.076 176.094 0.066 0.000 1.080 469 V CA 2.219 64.579 62.300 0.100 0.000 1.102 469 V CB -0.213 31.733 31.823 0.204 0.000 0.705 469 V HN 0.530 nan 8.190 nan 0.000 0.475 470 S N 0.620 116.363 115.700 0.071 0.000 2.605 470 S HA 0.133 4.604 4.470 0.000 0.000 0.217 470 S C 0.763 175.403 174.600 0.066 0.000 0.958 470 S CA 0.134 58.371 58.200 0.063 0.000 0.919 470 S CB -0.244 62.998 63.200 0.069 0.000 0.780 470 S HN 0.712 nan 8.310 nan 0.000 0.507 471 N N 1.126 119.857 118.700 0.053 0.000 2.735 471 N HA -0.131 4.610 4.740 0.000 0.000 0.248 471 N C -1.003 174.536 175.510 0.047 0.000 1.083 471 N CA 0.518 53.600 53.050 0.053 0.000 0.703 471 N CB -1.630 36.898 38.487 0.068 0.000 1.005 471 N HN 0.442 nan 8.380 nan 0.000 0.550 472 L N 0.733 121.964 121.223 0.013 0.000 2.317 472 L HA 0.440 4.780 4.340 0.000 0.000 0.281 472 L C -1.495 175.343 176.870 -0.053 0.000 1.024 472 L CA -1.652 53.159 54.840 -0.048 0.000 0.810 472 L CB 1.465 43.482 42.059 -0.070 0.000 1.240 472 L HN -0.153 nan 8.230 nan 0.000 0.427 473 P HA 0.159 nan 4.420 nan 0.000 0.225 473 P C -0.908 176.355 177.300 -0.063 0.000 1.768 473 P CA 0.232 63.291 63.100 -0.068 0.000 0.943 473 P CB 0.122 31.768 31.700 -0.089 0.000 1.936 474 M N -0.352 119.228 119.600 -0.033 0.000 2.569 474 M HA 0.467 4.947 4.480 0.000 0.000 0.279 474 M C 0.575 176.895 176.300 0.034 0.000 1.253 474 M CA -0.592 54.707 55.300 -0.002 0.000 0.867 474 M CB 2.157 34.759 32.600 0.003 0.000 1.727 474 M HN -0.037 nan 8.290 nan 0.000 0.467 475 G N -0.044 108.796 108.800 0.066 0.000 2.543 475 G HA2 0.689 4.649 3.960 0.000 0.000 0.290 475 G HA3 0.689 4.649 3.960 0.000 0.000 0.290 475 G C -0.406 174.565 174.900 0.119 0.000 1.310 475 G CA -0.458 44.690 45.100 0.080 0.000 1.025 475 G HN 0.809 nan 8.290 nan 0.000 0.502 476 G N -1.632 107.244 108.800 0.127 0.000 2.530 476 G HA2 0.688 4.648 3.960 0.000 0.000 0.316 476 G HA3 0.688 4.648 3.960 0.000 0.000 0.316 476 G C -0.366 174.660 174.900 0.210 0.000 1.298 476 G CA 0.155 45.352 45.100 0.161 0.000 0.948 476 G HN 1.057 nan 8.290 nan 0.000 0.486 477 G N -0.033 108.928 108.800 0.267 0.000 2.708 477 G HA2 0.711 4.672 3.960 0.000 0.000 0.289 477 G HA3 0.711 4.672 3.960 0.000 0.000 0.289 477 G C -1.656 173.394 174.900 0.249 0.000 1.416 477 G CA -0.807 44.439 45.100 0.242 0.000 0.829 477 G HN 0.702 nan 8.290 nan 0.000 0.480 478 K N -0.864 119.580 120.400 0.072 0.000 2.578 478 K HA 0.626 4.947 4.320 0.000 0.000 0.269 478 K C -1.125 175.463 176.600 -0.020 0.000 0.941 478 K CA -0.425 55.932 56.287 0.118 0.000 0.847 478 K CB 1.924 34.470 32.500 0.076 0.000 1.397 478 K HN 0.602 nan 8.250 nan 0.000 0.422 479 S N 0.986 116.754 115.700 0.113 0.000 2.503 479 S HA 0.714 5.184 4.470 0.000 0.000 0.301 479 S C -1.332 173.280 174.600 0.020 0.000 1.087 479 S CA -0.781 57.461 58.200 0.070 0.000 1.042 479 S CB 1.761 65.131 63.200 0.284 0.000 1.043 479 S HN 0.279 nan 8.310 nan 0.000 0.489 480 V N 3.488 123.367 119.914 -0.058 0.000 2.525 480 V HA 0.466 4.587 4.120 0.000 0.000 0.299 480 V C -0.833 175.182 176.094 -0.132 0.000 1.034 480 V CA -0.497 61.757 62.300 -0.077 0.000 0.863 480 V CB 1.511 33.237 31.823 -0.160 0.000 0.999 480 V HN 0.804 nan 8.190 nan 0.000 0.423 481 I N 4.285 124.783 120.570 -0.120 0.000 2.328 481 I HA 0.551 4.721 4.170 0.000 0.000 0.287 481 I C 0.616 176.687 176.117 -0.078 0.000 1.012 481 I CA -0.483 60.670 61.300 -0.244 0.000 1.195 481 I CB 1.650 39.468 38.000 -0.303 0.000 1.350 481 I HN 0.682 nan 8.210 nan 0.000 0.464 482 A N 8.418 131.178 122.820 -0.100 0.000 2.376 482 A HA 0.541 4.861 4.320 0.000 0.000 0.298 482 A C -0.052 177.564 177.584 0.053 0.000 1.271 482 A CA -0.349 51.742 52.037 0.090 0.000 0.926 482 A CB -0.108 18.918 19.000 0.043 0.000 1.141 482 A HN 0.702 nan 8.150 nan 0.000 0.539 483 L N 4.245 125.525 121.223 0.094 0.000 2.417 483 L HA 0.287 4.627 4.340 0.000 0.000 0.268 483 L C -1.130 175.777 176.870 0.062 0.000 1.158 483 L CA -1.499 53.373 54.840 0.054 0.000 0.819 483 L CB 0.924 43.018 42.059 0.058 0.000 1.112 483 L HN 0.524 nan 8.230 nan 0.000 0.458 484 P HA 0.164 nan 4.420 nan 0.000 0.255 484 P C -0.304 177.009 177.300 0.022 0.000 1.248 484 P CA 0.393 63.527 63.100 0.057 0.000 0.807 484 P CB 0.704 32.439 31.700 0.058 0.000 1.150 485 A N -0.615 122.200 122.820 -0.008 0.000 2.566 485 A HA 0.620 4.940 4.320 0.000 0.000 0.290 485 A C -3.196 174.316 177.584 -0.121 0.000 1.071 485 A CA -1.474 50.528 52.037 -0.058 0.000 0.658 485 A CB 0.244 19.208 19.000 -0.060 0.000 1.285 485 A HN -0.281 nan 8.150 nan 0.000 0.427 486 P HA 0.207 nan 4.420 nan 0.000 0.266 486 P C 0.785 177.829 177.300 -0.427 0.000 1.195 486 P CA -0.011 62.859 63.100 -0.383 0.000 0.768 486 P CB 0.664 31.933 31.700 -0.718 0.000 0.838 487 R N 4.235 124.559 120.500 -0.292 0.000 2.113 487 R HA -0.272 4.068 4.340 0.000 0.000 0.244 487 R C 1.998 178.132 176.300 -0.276 0.000 1.142 487 R CA 2.677 58.627 56.100 -0.249 0.000 0.953 487 R CB -1.469 28.709 30.300 -0.204 0.000 0.860 487 R HN 0.693 nan 8.270 nan 0.000 0.438 488 H N -1.966 117.019 119.070 -0.142 0.000 2.456 488 H HA 0.127 4.683 4.556 0.000 0.000 0.296 488 H C 1.451 176.724 175.328 -0.091 0.000 1.079 488 H CA 1.510 57.483 56.048 -0.125 0.000 1.322 488 H CB -0.346 29.362 29.762 -0.090 0.000 1.388 488 H HN 0.124 nan 8.280 nan 0.000 0.538 489 S N 0.227 115.719 115.700 -0.346 0.000 2.558 489 S HA 0.182 4.652 4.470 0.000 0.000 0.217 489 S C 0.652 175.195 174.600 -0.095 0.000 0.975 489 S CA -0.179 57.924 58.200 -0.161 0.000 0.912 489 S CB -0.077 62.981 63.200 -0.236 0.000 0.776 489 S HN 0.255 nan 8.310 nan 0.000 0.526 490 I N 3.803 124.307 120.570 -0.109 0.000 2.556 490 I HA 0.051 4.221 4.170 0.000 0.000 0.284 490 I C 0.153 176.274 176.117 0.007 0.000 1.114 490 I CA -0.632 60.654 61.300 -0.023 0.000 1.418 490 I CB 0.455 38.479 38.000 0.040 0.000 1.394 490 I HN 0.176 nan 8.210 nan 0.000 0.552 491 D N 7.649 128.076 120.400 0.045 0.000 2.344 491 D HA 0.134 4.774 4.640 0.000 0.000 0.244 491 D C -1.964 174.398 176.300 0.103 0.000 1.134 491 D CA -1.882 52.150 54.000 0.053 0.000 0.930 491 D CB 0.257 41.083 40.800 0.044 0.000 1.175 491 D HN 0.153 nan 8.370 nan 0.000 0.437 492 P HA -0.231 nan 4.420 nan 0.000 0.215 492 P C 1.515 178.911 177.300 0.161 0.000 1.157 492 P CA 1.676 64.857 63.100 0.134 0.000 0.874 492 P CB -0.055 31.697 31.700 0.087 0.000 0.790 493 S N -1.615 114.148 115.700 0.105 0.000 2.382 493 S HA -0.141 4.329 4.470 0.000 0.000 0.228 493 S C 1.939 176.595 174.600 0.093 0.000 1.027 493 S CA 2.090 60.340 58.200 0.083 0.000 0.991 493 S CB -1.347 61.885 63.200 0.052 0.000 0.823 493 S HN 0.142 nan 8.310 nan 0.000 0.469 494 T N 1.086 115.708 114.554 0.113 0.000 2.737 494 T HA -0.088 4.262 4.350 0.000 0.000 0.265 494 T C 1.352 176.158 174.700 0.176 0.000 1.038 494 T CA 1.169 63.339 62.100 0.116 0.000 1.144 494 T CB -0.495 68.438 68.868 0.110 0.000 0.866 494 T HN 0.669 nan 8.240 nan 0.000 0.434 495 W N 1.961 123.273 121.300 0.019 0.000 2.338 495 W HA -0.162 4.498 4.660 0.001 0.000 0.304 495 W C 2.478 179.026 176.519 0.048 0.000 1.212 495 W CA 1.167 58.530 57.345 0.030 0.000 1.264 495 W CB -0.342 29.133 29.460 0.025 0.000 1.142 495 W HN 0.298 nan 8.180 nan 0.000 0.512 496 A N 0.915 123.792 122.820 0.094 0.000 1.902 496 A HA -0.246 4.075 4.320 0.000 0.000 0.217 496 A C 2.089 179.627 177.584 -0.078 0.000 1.181 496 A CA 1.898 53.921 52.037 -0.024 0.000 0.623 496 A CB -1.075 17.956 19.000 0.052 0.000 0.818 496 A HN 0.396 nan 8.150 nan 0.000 0.443 497 R N -0.380 120.101 120.500 -0.032 0.000 2.075 497 R HA -0.052 4.289 4.340 0.000 0.000 0.232 497 R C 1.971 178.246 176.300 -0.041 0.000 1.126 497 R CA 1.471 57.549 56.100 -0.036 0.000 0.963 497 R CB -0.383 29.911 30.300 -0.011 0.000 0.858 497 R HN 0.562 nan 8.270 nan 0.000 0.435 498 I N 1.001 121.547 120.570 -0.040 0.000 2.163 498 I HA -0.354 3.816 4.170 0.000 0.000 0.243 498 I C 2.220 178.318 176.117 -0.030 0.000 1.085 498 I CA 1.428 62.748 61.300 0.033 0.000 1.347 498 I CB -0.244 37.686 38.000 -0.117 0.000 1.044 498 I HN 0.245 nan 8.210 nan 0.000 0.408 499 L N -0.020 121.025 121.223 -0.297 0.000 2.046 499 L HA -0.216 4.124 4.340 0.000 0.000 0.208 499 L C 2.762 179.581 176.870 -0.085 0.000 1.077 499 L CA 1.218 55.927 54.840 -0.219 0.000 0.747 499 L CB -0.628 41.229 42.059 -0.336 0.000 0.896 499 L HN 0.232 nan 8.230 nan 0.000 0.432 500 R N 0.791 121.228 120.500 -0.105 0.000 2.083 500 R HA -0.197 4.143 4.340 0.000 0.000 0.237 500 R C 2.302 178.528 176.300 -0.124 0.000 1.137 500 R CA 1.731 57.772 56.100 -0.098 0.000 0.951 500 R CB -0.273 29.973 30.300 -0.089 0.000 0.851 500 R HN 0.282 nan 8.270 nan 0.000 0.434 501 I N -0.378 120.095 120.570 -0.161 0.000 2.226 501 I HA -0.273 3.897 4.170 0.000 0.000 0.245 501 I C 2.447 178.357 176.117 -0.345 0.000 1.100 501 I CA 1.416 62.519 61.300 -0.329 0.000 1.374 501 I CB -0.417 37.267 38.000 -0.527 0.000 1.057 501 I HN 0.337 nan 8.210 nan 0.000 0.413 502 H N 1.394 120.289 119.070 -0.291 0.000 2.352 502 H HA -0.155 4.402 4.556 0.001 0.000 0.299 502 H C 2.130 177.409 175.328 -0.081 0.000 1.097 502 H CA 1.748 57.736 56.048 -0.100 0.000 1.311 502 H CB -0.176 29.650 29.762 0.106 0.000 1.377 502 H HN 0.296 nan 8.280 nan 0.000 0.504 503 A N 0.774 123.502 122.820 -0.154 0.000 1.902 503 A HA -0.189 4.131 4.320 0.000 0.000 0.217 503 A C 2.300 179.782 177.584 -0.171 0.000 1.181 503 A CA 1.789 53.700 52.037 -0.210 0.000 0.623 503 A CB -0.476 18.433 19.000 -0.152 0.000 0.818 503 A HN 0.691 nan 8.150 nan 0.000 0.443 504 E N -0.006 120.102 120.200 -0.154 0.000 2.110 504 E HA -0.192 4.158 4.350 0.000 0.000 0.193 504 E C 1.734 178.262 176.600 -0.119 0.000 0.988 504 E CA 1.163 57.483 56.400 -0.132 0.000 0.804 504 E CB -0.247 29.365 29.700 -0.146 0.000 0.745 504 E HN 0.577 nan 8.360 nan 0.000 0.458 505 N N 1.055 119.672 118.700 -0.138 0.000 2.084 505 N HA -0.120 4.620 4.740 0.000 0.000 0.190 505 N C 1.958 177.431 175.510 -0.062 0.000 1.030 505 N CA 0.937 53.931 53.050 -0.093 0.000 0.849 505 N CB -0.303 38.148 38.487 -0.059 0.000 1.012 505 N HN 0.165 nan 8.380 nan 0.000 0.423 506 I N 0.952 121.467 120.570 -0.092 0.000 2.208 506 I HA -0.269 3.901 4.170 0.000 0.000 0.245 506 I C 1.890 178.000 176.117 -0.011 0.000 1.097 506 I CA 1.298 62.579 61.300 -0.031 0.000 1.363 506 I CB -0.272 37.656 38.000 -0.120 0.000 1.051 506 I HN 0.044 nan 8.210 nan 0.000 0.413 507 D N 0.966 121.361 120.400 -0.008 0.000 2.149 507 D HA -0.194 4.447 4.640 0.000 0.000 0.198 507 D C 2.132 178.447 176.300 0.025 0.000 0.990 507 D CA 1.281 55.321 54.000 0.068 0.000 0.839 507 D CB 0.055 40.849 40.800 -0.010 0.000 0.948 507 D HN 0.161 nan 8.370 nan 0.000 0.460 508 K N -0.434 119.949 120.400 -0.027 0.000 2.209 508 K HA -0.059 4.262 4.320 0.000 0.000 0.204 508 K C 1.732 178.295 176.600 -0.061 0.000 1.048 508 K CA 0.519 56.783 56.287 -0.038 0.000 0.940 508 K CB -0.020 32.455 32.500 -0.042 0.000 0.729 508 K HN 0.297 nan 8.250 nan 0.000 0.451 509 L N 1.108 122.277 121.223 -0.090 0.000 2.599 509 L HA 0.002 4.342 4.340 0.000 0.000 0.230 509 L C 0.148 176.855 176.870 -0.270 0.000 1.141 509 L CA -0.073 54.688 54.840 -0.133 0.000 0.877 509 L CB -0.337 41.670 42.059 -0.086 0.000 1.009 509 L HN 0.025 nan 8.230 nan 0.000 0.447 510 S N 0.787 116.304 115.700 -0.306 0.000 3.410 510 S HA -0.235 4.236 4.470 0.000 0.000 0.369 510 S C 1.363 175.455 174.600 -0.845 0.000 0.961 510 S CA 0.613 58.571 58.200 -0.403 0.000 1.248 510 S CB -1.756 61.362 63.200 -0.137 0.000 0.914 510 S HN 0.869 nan 8.310 nan 0.000 0.497 511 G N 0.819 108.516 108.800 -1.839 0.000 2.175 511 G HA2 -0.323 3.638 3.960 0.000 0.000 0.244 511 G HA3 -0.323 3.638 3.960 0.000 0.000 0.244 511 G C 0.575 175.202 174.900 -0.455 0.000 0.982 511 G CA 0.249 44.511 45.100 -1.397 0.000 0.641 511 G HN 0.582 nan 8.290 nan 0.000 0.527 512 N N -0.745 117.759 118.700 -0.327 0.000 2.494 512 N HA 0.093 4.833 4.740 0.000 0.000 0.182 512 N C 0.006 175.572 175.510 0.093 0.000 1.076 512 N CA 0.939 53.954 53.050 -0.058 0.000 0.908 512 N CB 0.222 38.683 38.487 -0.043 0.000 0.967 512 N HN 0.621 nan 8.380 nan 0.000 0.449 513 Y N -0.443 119.750 120.300 -0.178 0.000 2.433 513 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 513 Y C -1.914 173.876 175.900 -0.184 0.000 1.026 513 Y CA -1.351 56.714 58.100 -0.058 0.000 1.037 513 Y CB 0.623 39.047 38.460 -0.060 0.000 1.245 513 Y HN -0.165 nan 8.280 nan 0.000 0.443 514 W N 4.945 125.782 121.300 -0.773 0.000 2.532 514 W HA 0.618 5.278 4.660 0.000 0.000 0.321 514 W C 0.102 176.025 176.519 -0.994 0.000 1.037 514 W CA -0.612 56.251 57.345 -0.802 0.000 1.220 514 W CB 2.119 31.121 29.460 -0.763 0.000 1.361 514 W HN 0.577 nan 8.180 nan 0.000 0.468 515 T N 1.058 115.247 114.554 -0.609 0.000 2.880 515 T HA 0.883 5.233 4.350 0.000 0.000 0.279 515 T C 0.037 174.785 174.700 0.079 0.000 0.990 515 T CA -0.053 61.894 62.100 -0.255 0.000 0.938 515 T CB 0.908 69.736 68.868 -0.067 0.000 1.206 515 T HN 0.668 nan 8.240 nan 0.000 0.573 516 G N 0.783 109.700 108.800 0.196 0.000 2.488 516 G HA2 0.569 4.529 3.960 0.000 0.000 0.301 516 G HA3 0.569 4.529 3.960 0.000 0.000 0.301 516 G C -3.323 171.714 174.900 0.228 0.000 1.339 516 G CA -0.901 44.349 45.100 0.251 0.000 0.803 516 G HN 0.567 nan 8.290 nan 0.000 0.482 517 P HA 0.537 nan 4.420 nan 0.000 0.276 517 P C -0.706 176.699 177.300 0.175 0.000 1.244 517 P CA 0.050 63.263 63.100 0.187 0.000 0.801 517 P CB 1.895 33.690 31.700 0.159 0.000 1.006 518 D N -0.861 119.637 120.400 0.164 0.000 3.309 518 D HA 0.203 4.843 4.640 0.000 0.000 0.335 518 D C -1.091 175.284 176.300 0.125 0.000 1.393 518 D CA -0.510 53.575 54.000 0.142 0.000 0.963 518 D CB 0.730 41.621 40.800 0.152 0.000 1.431 518 D HN -0.036 nan 8.370 nan 0.000 0.583 519 V N 2.686 122.666 119.914 0.110 0.000 2.557 519 V HA 0.121 4.241 4.120 0.000 0.000 0.301 519 V C 0.254 176.408 176.094 0.101 0.000 1.026 519 V CA 0.602 62.955 62.300 0.088 0.000 1.137 519 V CB 0.182 32.047 31.823 0.071 0.000 0.917 519 V HN 0.701 nan 8.190 nan 0.000 0.484 520 N N 1.497 120.241 118.700 0.073 0.000 2.878 520 N HA -0.149 4.592 4.740 0.000 0.000 0.247 520 N C 0.326 175.917 175.510 0.134 0.000 1.021 520 N CA 1.518 54.600 53.050 0.053 0.000 0.873 520 N CB -1.085 37.416 38.487 0.023 0.000 1.128 520 N HN 1.016 nan 8.380 nan 0.000 0.571 521 T N -1.760 112.905 114.554 0.185 0.000 2.893 521 T HA 0.726 5.077 4.350 0.000 0.000 0.291 521 T C -0.032 174.784 174.700 0.193 0.000 1.028 521 T CA -0.745 61.518 62.100 0.271 0.000 0.995 521 T CB 2.894 71.944 68.868 0.303 0.000 1.051 521 T HN 0.274 nan 8.240 nan 0.000 0.470 522 N N -0.277 118.543 118.700 0.201 0.000 3.229 522 N HA 0.400 5.140 4.740 0.000 0.000 0.315 522 N C 1.215 176.814 175.510 0.149 0.000 1.520 522 N CA -0.354 52.784 53.050 0.147 0.000 0.769 522 N CB 0.573 39.124 38.487 0.107 0.000 1.766 522 N HN 0.583 nan 8.380 nan 0.000 0.618 523 S N -1.377 114.396 115.700 0.121 0.000 2.382 523 S HA -0.119 4.351 4.470 0.000 0.000 0.228 523 S C 1.845 176.513 174.600 0.114 0.000 1.027 523 S CA 1.093 59.364 58.200 0.117 0.000 0.991 523 S CB -1.105 62.158 63.200 0.104 0.000 0.823 523 S HN 0.793 nan 8.310 nan 0.000 0.469 524 A N 2.427 125.315 122.820 0.113 0.000 1.933 524 A HA -0.112 4.209 4.320 0.000 0.000 0.218 524 A C 1.967 179.636 177.584 0.141 0.000 1.175 524 A CA 1.639 53.744 52.037 0.113 0.000 0.628 524 A CB -0.807 18.259 19.000 0.111 0.000 0.814 524 A HN 0.535 nan 8.150 nan 0.000 0.444 525 D N -0.493 120.023 120.400 0.193 0.000 2.144 525 D HA -0.127 4.513 4.640 0.000 0.000 0.200 525 D C 1.928 178.311 176.300 0.138 0.000 0.978 525 D CA 1.096 55.228 54.000 0.221 0.000 0.833 525 D CB -0.314 40.688 40.800 0.337 0.000 0.961 525 D HN 0.242 nan 8.370 nan 0.000 0.470 526 M N 1.026 120.707 119.600 0.135 0.000 2.080 526 M HA -0.125 4.355 4.480 0.000 0.000 0.260 526 M C 1.536 177.874 176.300 0.063 0.000 1.068 526 M CA 1.227 56.589 55.300 0.104 0.000 1.109 526 M CB -0.937 31.739 32.600 0.125 0.000 1.342 526 M HN -0.078 nan 8.290 nan 0.000 0.405 527 D N -0.192 120.250 120.400 0.070 0.000 2.123 527 D HA -0.116 4.524 4.640 0.000 0.000 0.196 527 D C 1.971 178.285 176.300 0.022 0.000 0.992 527 D CA 1.628 55.655 54.000 0.044 0.000 0.833 527 D CB -0.346 40.486 40.800 0.053 0.000 0.954 527 D HN 0.315 nan 8.370 nan 0.000 0.455 528 T N 0.952 115.528 114.554 0.037 0.000 2.708 528 T HA -0.077 4.273 4.350 0.000 0.000 0.266 528 T C 2.210 176.896 174.700 -0.022 0.000 1.037 528 T CA 0.566 62.674 62.100 0.014 0.000 1.146 528 T CB -0.307 68.579 68.868 0.031 0.000 0.865 528 T HN 0.120 nan 8.240 nan 0.000 0.435 529 L N 1.481 122.692 121.223 -0.020 0.000 2.042 529 L HA -0.138 4.202 4.340 0.000 0.000 0.210 529 L C 2.653 179.467 176.870 -0.093 0.000 1.076 529 L CA 1.233 56.038 54.840 -0.059 0.000 0.749 529 L CB -0.659 41.370 42.059 -0.049 0.000 0.893 529 L HN 0.382 nan 8.230 nan 0.000 0.432 530 N N 0.040 118.695 118.700 -0.075 0.000 2.364 530 N HA -0.204 4.536 4.740 0.000 0.000 0.183 530 N C 1.024 176.473 175.510 -0.102 0.000 1.022 530 N CA 0.990 53.979 53.050 -0.103 0.000 0.883 530 N CB 0.029 38.475 38.487 -0.067 0.000 0.965 530 N HN 0.345 nan 8.380 nan 0.000 0.438 531 D N -0.623 119.734 120.400 -0.072 0.000 2.309 531 D HA -0.060 4.580 4.640 0.000 0.000 0.212 531 D C 1.001 177.248 176.300 -0.088 0.000 0.968 531 D CA 1.043 55.003 54.000 -0.067 0.000 0.882 531 D CB 0.134 40.907 40.800 -0.045 0.000 0.918 531 D HN 0.308 nan 8.370 nan 0.000 0.503 532 T N -1.740 112.747 114.554 -0.113 0.000 2.964 532 T HA 0.069 4.419 4.350 0.000 0.000 0.250 532 T C 0.711 175.308 174.700 -0.172 0.000 0.982 532 T CA 0.076 62.101 62.100 -0.126 0.000 0.959 532 T CB 1.381 70.181 68.868 -0.114 0.000 1.141 532 T HN -0.030 nan 8.240 nan 0.000 0.494 533 T N 0.884 115.304 114.554 -0.223 0.000 2.912 533 T HA 0.328 4.678 4.350 0.000 0.000 0.299 533 T C 0.360 174.753 174.700 -0.512 0.000 1.052 533 T CA -0.573 61.322 62.100 -0.341 0.000 0.996 533 T CB 2.258 70.968 68.868 -0.263 0.000 1.070 533 T HN 0.176 nan 8.240 nan 0.000 0.465 534 E N 2.650 122.321 120.200 -0.882 0.000 2.208 534 E HA -0.007 4.343 4.350 0.000 0.000 0.193 534 E C -0.242 175.694 176.600 -1.107 0.000 0.988 534 E CA 0.760 56.586 56.400 -0.955 0.000 0.828 534 E CB -0.028 28.941 29.700 -1.219 0.000 0.763 534 E HN 0.651 nan 8.360 nan 0.000 0.478 535 F N 1.792 121.249 119.950 -0.821 0.000 2.666 535 F HA 0.210 4.737 4.527 0.000 0.000 0.362 535 F C -0.599 174.671 175.800 -0.884 0.000 1.190 535 F CA -0.239 56.872 58.000 -1.481 0.000 1.328 535 F CB 0.150 38.213 39.000 -1.561 0.000 1.682 535 F HN -0.251 nan 8.300 nan 0.000 0.623 536 V N 1.555 121.239 119.914 -0.384 0.000 2.569 536 V HA 0.401 4.521 4.120 0.000 0.000 0.301 536 V C -0.359 175.758 176.094 0.037 0.000 1.044 536 V CA -0.972 61.235 62.300 -0.154 0.000 0.874 536 V CB 1.611 33.375 31.823 -0.099 0.000 1.002 536 V HN 0.044 nan 8.190 nan 0.000 0.424 537 F N 1.707 121.790 119.950 0.221 0.000 2.450 537 F HA 0.776 5.303 4.527 -0.000 0.000 0.328 537 F C 1.345 177.222 175.800 0.128 0.000 1.068 537 F CA -0.134 57.967 58.000 0.168 0.000 1.007 537 F CB 1.517 40.597 39.000 0.134 0.000 1.251 537 F HN 0.768 nan 8.300 nan 0.000 0.492 538 G N 1.259 110.267 108.800 0.346 0.000 2.143 538 G HA2 -0.263 3.698 3.960 0.000 0.000 0.249 538 G HA3 -0.263 3.698 3.960 0.000 0.000 0.249 538 G C 0.422 175.431 174.900 0.183 0.000 0.981 538 G CA -0.440 44.804 45.100 0.240 0.000 0.665 538 G HN 0.595 nan 8.290 nan 0.000 0.528 539 R N 0.829 121.431 120.500 0.170 0.000 2.774 539 R HA 0.448 4.788 4.340 0.000 0.000 0.269 539 R C 1.479 177.846 176.300 0.113 0.000 1.068 539 R CA 0.404 56.577 56.100 0.122 0.000 1.180 539 R CB 0.323 30.684 30.300 0.101 0.000 1.077 539 R HN 0.580 nan 8.270 nan 0.000 0.513 540 S N 1.004 116.758 115.700 0.091 0.000 2.576 540 S HA -0.010 4.461 4.470 0.000 0.000 0.272 540 S C 1.574 176.220 174.600 0.076 0.000 1.352 540 S CA -0.589 57.659 58.200 0.081 0.000 1.021 540 S CB 0.445 63.684 63.200 0.065 0.000 0.887 540 S HN 0.548 nan 8.310 nan 0.000 0.542 541 L N 0.786 122.053 121.223 0.073 0.000 2.042 541 L HA -0.175 4.165 4.340 0.000 0.000 0.210 541 L C 2.602 179.502 176.870 0.049 0.000 1.076 541 L CA 1.772 56.651 54.840 0.063 0.000 0.749 541 L CB -0.839 41.255 42.059 0.057 0.000 0.893 541 L HN 0.706 nan 8.230 nan 0.000 0.432 542 E N -0.356 119.871 120.200 0.045 0.000 2.160 542 E HA -0.166 4.184 4.350 0.000 0.000 0.195 542 E C 2.002 178.622 176.600 0.033 0.000 0.991 542 E CA 0.828 57.249 56.400 0.035 0.000 0.810 542 E CB -0.122 29.597 29.700 0.031 0.000 0.742 542 E HN 0.218 nan 8.360 nan 0.000 0.466 543 R N -0.800 119.724 120.500 0.040 0.000 2.317 543 R HA 0.206 4.546 4.340 0.000 0.000 0.208 543 R C 0.865 177.189 176.300 0.040 0.000 0.914 543 R CA 0.739 56.860 56.100 0.036 0.000 1.060 543 R CB 0.747 31.069 30.300 0.038 0.000 1.015 543 R HN 0.364 nan 8.270 nan 0.000 0.498 544 G N -0.518 108.311 108.800 0.047 0.000 2.184 544 G HA2 -0.200 3.761 3.960 0.000 0.000 0.206 544 G HA3 -0.200 3.761 3.960 0.000 0.000 0.206 544 G C 0.474 175.416 174.900 0.070 0.000 0.995 544 G CA -0.168 44.962 45.100 0.050 0.000 0.651 544 G HN 0.565 nan 8.290 nan 0.000 0.511 545 G N -0.710 108.142 108.800 0.087 0.000 2.532 545 G HA2 0.692 4.652 3.960 0.000 0.000 0.291 545 G HA3 0.692 4.652 3.960 0.000 0.000 0.291 545 G C 1.157 176.116 174.900 0.099 0.000 1.349 545 G CA 0.527 45.696 45.100 0.115 0.000 1.038 545 G HN 1.218 nan 8.290 nan 0.000 0.518 546 A N -1.706 121.184 122.820 0.116 0.000 2.218 546 A HA 0.539 4.859 4.320 0.000 0.000 0.209 546 A C 1.614 179.344 177.584 0.244 0.000 1.168 546 A CA 1.410 53.520 52.037 0.122 0.000 0.804 546 A CB -0.984 18.020 19.000 0.007 0.000 0.834 546 A HN 2.473 nan 8.150 nan 0.000 0.482 547 G N -0.444 108.471 108.800 0.192 0.000 2.562 547 G HA2 -0.131 3.829 3.960 0.000 0.000 0.250 547 G HA3 -0.131 3.829 3.960 0.000 0.000 0.250 547 G C 0.335 175.330 174.900 0.158 0.000 1.269 547 G CA 0.077 45.275 45.100 0.163 0.000 0.919 547 G HN 1.460 nan 8.290 nan 0.000 0.574 548 S N -0.180 115.570 115.700 0.084 0.000 2.549 548 S HA 0.448 4.918 4.470 0.000 0.000 0.286 548 S C 1.565 176.033 174.600 -0.219 0.000 1.314 548 S CA 0.956 59.156 58.200 -0.000 0.000 1.062 548 S CB 0.620 63.828 63.200 0.014 0.000 0.865 548 S HN 2.160 nan 8.310 nan 0.000 0.498 549 S N 3.839 119.397 115.700 -0.236 0.000 2.539 549 S HA 0.328 4.798 4.470 0.000 0.000 0.221 549 S C 1.711 176.198 174.600 -0.188 0.000 0.987 549 S CA 0.100 58.009 58.200 -0.485 0.000 0.929 549 S CB -0.035 63.038 63.200 -0.211 0.000 0.832 549 S HN 0.896 nan 8.310 nan 0.000 0.492 550 A N 2.222 125.000 122.820 -0.070 0.000 1.873 550 A HA -0.050 4.270 4.320 0.000 0.000 0.218 550 A C 1.789 179.388 177.584 0.025 0.000 1.193 550 A CA 1.750 53.787 52.037 -0.000 0.000 0.629 550 A CB -1.201 17.818 19.000 0.031 0.000 0.826 550 A HN 0.573 nan 8.150 nan 0.000 0.447 551 F N 1.418 121.322 119.950 -0.076 0.000 2.102 551 F HA -0.156 4.371 4.527 0.000 0.000 0.298 551 F C 2.569 178.332 175.800 -0.062 0.000 1.105 551 F CA 2.256 60.215 58.000 -0.068 0.000 1.239 551 F CB -0.850 38.119 39.000 -0.052 0.000 0.991 551 F HN 0.235 nan 8.300 nan 0.000 0.474 552 T N -0.662 113.863 114.554 -0.049 0.000 2.720 552 T HA -0.204 4.147 4.350 0.000 0.000 0.268 552 T C 1.892 176.523 174.700 -0.115 0.000 1.037 552 T CA 2.084 64.154 62.100 -0.049 0.000 1.144 552 T CB -0.759 68.227 68.868 0.196 0.000 0.864 552 T HN 0.303 nan 8.240 nan 0.000 0.444 553 T N 1.988 116.493 114.554 -0.082 0.000 2.746 553 T HA -0.040 4.310 4.350 0.000 0.000 0.267 553 T C 2.430 177.065 174.700 -0.108 0.000 1.039 553 T CA 1.172 63.236 62.100 -0.059 0.000 1.142 553 T CB -0.613 68.240 68.868 -0.026 0.000 0.866 553 T HN 0.455 nan 8.240 nan 0.000 0.444 554 A N 1.095 123.809 122.820 -0.177 0.000 1.883 554 A HA -0.095 4.225 4.320 0.000 0.000 0.217 554 A C 2.603 180.041 177.584 -0.243 0.000 1.186 554 A CA 1.630 53.545 52.037 -0.204 0.000 0.624 554 A CB -1.158 17.694 19.000 -0.247 0.000 0.822 554 A HN 0.354 nan 8.150 nan 0.000 0.444 555 V N -0.082 119.562 119.914 -0.450 0.000 2.332 555 V HA -0.218 3.902 4.120 0.000 0.000 0.248 555 V C 2.805 178.855 176.094 -0.072 0.000 1.055 555 V CA 2.079 64.189 62.300 -0.316 0.000 1.038 555 V CB -1.490 30.052 31.823 -0.469 0.000 0.651 555 V HN 0.638 nan 8.190 nan 0.000 0.450 556 G N -0.430 108.319 108.800 -0.084 0.000 2.418 556 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 556 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 556 G C 1.668 176.549 174.900 -0.031 0.000 1.158 556 G CA 1.164 46.240 45.100 -0.039 0.000 0.771 556 G HN 0.385 nan 8.290 nan 0.000 0.545 557 V N 0.405 120.305 119.914 -0.024 0.000 2.343 557 V HA -0.120 4.000 4.120 0.000 0.000 0.247 557 V C 2.321 178.435 176.094 0.032 0.000 1.051 557 V CA 1.752 64.045 62.300 -0.013 0.000 1.036 557 V CB -0.600 31.214 31.823 -0.015 0.000 0.654 557 V HN 0.382 nan 8.190 nan 0.000 0.451 558 F N 1.331 121.219 119.950 -0.105 0.000 2.102 558 F HA -0.137 4.390 4.527 0.000 0.000 0.298 558 F C 2.467 178.229 175.800 -0.063 0.000 1.105 558 F CA 1.821 59.770 58.000 -0.085 0.000 1.239 558 F CB -0.256 38.679 39.000 -0.108 0.000 0.991 558 F HN 0.135 nan 8.300 nan 0.000 0.474 559 E N 0.676 120.791 120.200 -0.142 0.000 2.077 559 E HA -0.177 4.173 4.350 0.000 0.000 0.193 559 E C 2.465 178.956 176.600 -0.182 0.000 0.989 559 E CA 1.116 57.377 56.400 -0.232 0.000 0.800 559 E CB -0.889 28.751 29.700 -0.099 0.000 0.746 559 E HN 0.489 nan 8.360 nan 0.000 0.452 560 A N 1.748 124.500 122.820 -0.114 0.000 1.892 560 A HA -0.223 4.097 4.320 0.000 0.000 0.218 560 A C 2.259 179.800 177.584 -0.072 0.000 1.188 560 A CA 2.026 54.006 52.037 -0.094 0.000 0.631 560 A CB -0.662 18.280 19.000 -0.097 0.000 0.822 560 A HN 0.276 nan 8.150 nan 0.000 0.447 561 M N -0.578 118.966 119.600 -0.093 0.000 2.108 561 M HA -0.206 4.274 4.480 0.000 0.000 0.261 561 M C 1.973 178.201 176.300 -0.120 0.000 1.066 561 M CA 2.104 57.358 55.300 -0.077 0.000 1.107 561 M CB -0.231 32.334 32.600 -0.058 0.000 1.356 561 M HN 0.387 nan 8.290 nan 0.000 0.406 562 K N 0.091 120.339 120.400 -0.253 0.000 2.057 562 K HA -0.100 4.221 4.320 0.000 0.000 0.207 562 K C 2.008 178.544 176.600 -0.105 0.000 1.049 562 K CA 1.427 57.570 56.287 -0.239 0.000 0.931 562 K CB -0.320 31.945 32.500 -0.392 0.000 0.714 562 K HN 0.443 nan 8.250 nan 0.000 0.440 563 A N 1.097 123.878 122.820 -0.064 0.000 1.930 563 A HA -0.132 4.189 4.320 0.000 0.000 0.217 563 A C 2.212 179.875 177.584 0.131 0.000 1.175 563 A CA 1.878 53.936 52.037 0.035 0.000 0.627 563 A CB -0.829 18.196 19.000 0.041 0.000 0.815 563 A HN 0.240 nan 8.150 nan 0.000 0.443 564 T N -0.452 114.182 114.554 0.134 0.000 2.737 564 T HA -0.100 4.251 4.350 0.000 0.000 0.265 564 T C 1.876 176.562 174.700 -0.023 0.000 1.038 564 T CA 1.452 63.608 62.100 0.095 0.000 1.144 564 T CB -0.433 68.508 68.868 0.122 0.000 0.866 564 T HN 0.130 nan 8.240 nan 0.000 0.434 565 V N 1.733 121.638 119.914 -0.015 0.000 2.332 565 V HA -0.206 3.914 4.120 0.000 0.000 0.248 565 V C 2.875 178.952 176.094 -0.029 0.000 1.055 565 V CA 1.839 64.122 62.300 -0.028 0.000 1.038 565 V CB -1.139 30.665 31.823 -0.033 0.000 0.651 565 V HN 0.547 nan 8.190 nan 0.000 0.450 566 A N -0.944 121.869 122.820 -0.011 0.000 1.898 566 A HA -0.282 4.038 4.320 0.000 0.000 0.216 566 A C 2.080 179.660 177.584 -0.006 0.000 1.181 566 A CA 2.154 54.188 52.037 -0.006 0.000 0.620 566 A CB -0.818 18.189 19.000 0.012 0.000 0.819 566 A HN 0.722 nan 8.150 nan 0.000 0.442 567 H N -0.836 118.179 119.070 -0.092 0.000 2.423 567 H HA -0.028 4.528 4.556 0.001 0.000 0.297 567 H C 2.010 177.230 175.328 -0.180 0.000 1.075 567 H CA 1.642 57.605 56.048 -0.140 0.000 1.342 567 H CB 0.046 29.656 29.762 -0.253 0.000 1.395 567 H HN 0.306 nan 8.280 nan 0.000 0.530 568 R N 0.310 120.723 120.500 -0.144 0.000 2.316 568 R HA 0.057 4.398 4.340 0.000 0.000 0.202 568 R C 1.029 177.249 176.300 -0.133 0.000 1.029 568 R CA 0.827 56.836 56.100 -0.152 0.000 1.018 568 R CB -0.505 29.735 30.300 -0.100 0.000 0.888 568 R HN 0.528 nan 8.270 nan 0.000 0.471 569 G N -0.602 108.122 108.800 -0.127 0.000 2.132 569 G HA2 -0.219 3.741 3.960 0.000 0.000 0.234 569 G HA3 -0.219 3.741 3.960 0.000 0.000 0.234 569 G C 0.170 175.033 174.900 -0.061 0.000 0.989 569 G CA 0.296 45.338 45.100 -0.097 0.000 0.676 569 G HN 0.259 nan 8.290 nan 0.000 0.522 570 L N 0.402 121.595 121.223 -0.049 0.000 2.592 570 L HA 0.488 4.828 4.340 0.000 0.000 0.227 570 L C 2.210 179.065 176.870 -0.024 0.000 1.127 570 L CA 1.675 56.496 54.840 -0.031 0.000 0.884 570 L CB -0.618 41.426 42.059 -0.024 0.000 1.065 570 L HN 1.337 nan 8.230 nan 0.000 0.457 571 G N -0.399 108.384 108.800 -0.029 0.000 2.609 571 G HA2 -0.325 3.635 3.960 0.000 0.000 0.288 571 G HA3 -0.325 3.635 3.960 0.000 0.000 0.288 571 G C 0.280 175.168 174.900 -0.021 0.000 1.211 571 G CA 0.354 45.441 45.100 -0.022 0.000 0.963 571 G HN 0.625 nan 8.290 nan 0.000 0.541 572 S N -0.609 115.082 115.700 -0.015 0.000 2.726 572 S HA 0.748 5.219 4.470 0.000 0.000 0.308 572 S C 1.326 175.922 174.600 -0.007 0.000 1.115 572 S CA 0.073 58.263 58.200 -0.017 0.000 0.965 572 S CB 1.821 65.017 63.200 -0.007 0.000 1.145 572 S HN 0.972 nan 8.310 nan 0.000 0.532 573 L N 0.515 121.735 121.223 -0.004 0.000 2.275 573 L HA 0.031 4.371 4.340 0.000 0.000 0.215 573 L C 0.801 177.694 176.870 0.038 0.000 1.119 573 L CA 0.787 55.640 54.840 0.022 0.000 0.790 573 L CB -0.468 41.623 42.059 0.053 0.000 0.919 573 L HN 0.720 nan 8.230 nan 0.000 0.443 574 D N 0.583 121.005 120.400 0.036 0.000 2.531 574 D HA 0.070 4.710 4.640 0.000 0.000 0.239 574 D C 1.178 177.496 176.300 0.029 0.000 1.144 574 D CA 1.309 55.331 54.000 0.038 0.000 0.869 574 D CB 0.788 41.607 40.800 0.031 0.000 1.160 574 D HN 0.329 nan 8.370 nan 0.000 0.484 575 G N 2.971 111.790 108.800 0.032 0.000 2.148 575 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 575 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 575 G C 0.350 175.265 174.900 0.025 0.000 0.981 575 G CA 0.353 45.469 45.100 0.027 0.000 0.670 575 G HN 0.492 nan 8.290 nan 0.000 0.528 576 L N 0.305 121.546 121.223 0.030 0.000 2.344 576 L HA 0.631 4.971 4.340 0.000 0.000 0.272 576 L C 0.403 177.294 176.870 0.035 0.000 1.035 576 L CA -0.760 54.097 54.840 0.029 0.000 0.807 576 L CB 1.894 43.968 42.059 0.027 0.000 1.237 576 L HN 0.064 nan 8.230 nan 0.000 0.442 577 T N 1.723 116.299 114.554 0.036 0.000 2.749 577 T HA 0.449 4.799 4.350 0.000 0.000 0.287 577 T C -0.319 174.410 174.700 0.048 0.000 0.970 577 T CA -0.313 61.811 62.100 0.040 0.000 0.980 577 T CB 1.367 70.259 68.868 0.040 0.000 0.924 577 T HN 0.182 nan 8.240 nan 0.000 0.456 578 V N 5.168 125.107 119.914 0.042 0.000 2.409 578 V HA 0.426 4.546 4.120 0.000 0.000 0.291 578 V C -0.149 175.971 176.094 0.044 0.000 1.020 578 V CA -0.888 61.438 62.300 0.044 0.000 0.848 578 V CB 1.788 33.627 31.823 0.027 0.000 0.990 578 V HN 0.735 nan 8.190 nan 0.000 0.430 579 L N 6.153 127.429 121.223 0.089 0.000 2.259 579 L HA 0.528 4.869 4.340 0.000 0.000 0.288 579 L C -0.677 176.228 176.870 0.058 0.000 1.051 579 L CA -0.343 54.567 54.840 0.118 0.000 0.824 579 L CB 1.276 43.483 42.059 0.247 0.000 1.206 579 L HN 0.449 nan 8.230 nan 0.000 0.429 580 V N 5.495 125.411 119.914 0.003 0.000 2.364 580 V HA 0.171 4.292 4.120 0.000 0.000 0.272 580 V C 0.209 176.295 176.094 -0.014 0.000 1.036 580 V CA -0.338 61.932 62.300 -0.050 0.000 0.880 580 V CB 1.408 33.195 31.823 -0.059 0.000 0.991 580 V HN 0.734 nan 8.190 nan 0.000 0.460 581 Q N 4.348 124.119 119.800 -0.049 0.000 2.430 581 Q HA 0.563 4.903 4.340 0.000 0.000 0.245 581 Q C 0.035 176.033 176.000 -0.004 0.000 1.021 581 Q CA 0.128 55.947 55.803 0.025 0.000 0.867 581 Q CB 1.019 29.821 28.738 0.107 0.000 1.210 581 Q HN 1.073 nan 8.270 nan 0.000 0.487 582 G N 3.563 112.370 108.800 0.012 0.000 3.448 582 G HA2 -0.113 3.847 3.960 0.000 0.000 0.685 582 G HA3 -0.113 3.847 3.960 0.000 0.000 0.685 582 G C -0.540 174.359 174.900 -0.001 0.000 1.151 582 G CA -0.761 44.342 45.100 0.006 0.000 1.023 582 G HN 0.688 nan 8.290 nan 0.000 0.499 583 L N 2.697 123.924 121.223 0.007 0.000 3.034 583 L HA 0.394 4.734 4.340 0.000 0.000 0.245 583 L C 1.728 178.599 176.870 0.001 0.000 1.295 583 L CA 0.097 54.941 54.840 0.008 0.000 1.068 583 L CB -0.046 42.027 42.059 0.024 0.000 1.426 583 L HN 0.726 nan 8.230 nan 0.000 0.531 584 G N -0.276 108.524 108.800 -0.000 0.000 2.486 584 G HA2 0.283 4.244 3.960 0.000 0.000 0.272 584 G HA3 0.283 4.244 3.960 0.000 0.000 0.272 584 G C 1.169 176.069 174.900 0.001 0.000 1.426 584 G CA 0.336 45.435 45.100 -0.001 0.000 1.058 584 G HN 0.268 nan 8.290 nan 0.000 0.531 585 A N -1.532 121.291 122.820 0.005 0.000 1.892 585 A HA -0.053 4.267 4.320 0.000 0.000 0.218 585 A C 2.534 180.130 177.584 0.021 0.000 1.188 585 A CA 2.487 54.532 52.037 0.014 0.000 0.631 585 A CB -0.815 18.197 19.000 0.019 0.000 0.822 585 A HN 0.484 nan 8.150 nan 0.000 0.447 586 V N -0.472 119.449 119.914 0.012 0.000 2.302 586 V HA -0.062 4.058 4.120 0.000 0.000 0.243 586 V C 2.867 178.954 176.094 -0.011 0.000 1.036 586 V CA 1.762 64.062 62.300 0.000 0.000 1.020 586 V CB -1.573 30.246 31.823 -0.006 0.000 0.657 586 V HN 0.595 nan 8.190 nan 0.000 0.453 587 G N 0.263 109.055 108.800 -0.012 0.000 2.440 587 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 587 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 587 G C 1.629 176.519 174.900 -0.017 0.000 1.154 587 G CA 1.095 46.182 45.100 -0.022 0.000 0.767 587 G HN 0.588 nan 8.290 nan 0.000 0.552 588 G N 0.522 109.321 108.800 -0.002 0.000 2.446 588 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 588 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 588 G C 2.138 177.046 174.900 0.012 0.000 1.168 588 G CA 1.439 46.544 45.100 0.009 0.000 0.771 588 G HN 0.424 nan 8.290 nan 0.000 0.551 589 S N 0.137 115.851 115.700 0.023 0.000 2.383 589 S HA -0.077 4.393 4.470 0.000 0.000 0.227 589 S C 2.164 176.743 174.600 -0.036 0.000 1.026 589 S CA 1.050 59.277 58.200 0.046 0.000 0.981 589 S CB -0.236 63.045 63.200 0.135 0.000 0.818 589 S HN 0.282 nan 8.310 nan 0.000 0.472 590 L N 2.069 123.259 121.223 -0.054 0.000 2.046 590 L HA -0.018 4.322 4.340 0.000 0.000 0.208 590 L C 2.309 179.132 176.870 -0.078 0.000 1.077 590 L CA 1.960 56.757 54.840 -0.072 0.000 0.747 590 L CB -1.040 41.000 42.059 -0.031 0.000 0.896 590 L HN 0.230 nan 8.230 nan 0.000 0.432 591 A N -1.343 121.435 122.820 -0.070 0.000 1.883 591 A HA -0.254 4.066 4.320 0.000 0.000 0.217 591 A C 2.538 180.061 177.584 -0.100 0.000 1.186 591 A CA 2.073 54.043 52.037 -0.112 0.000 0.624 591 A CB -1.288 17.623 19.000 -0.148 0.000 0.822 591 A HN 0.577 nan 8.150 nan 0.000 0.444 592 S N -0.427 115.245 115.700 -0.047 0.000 2.359 592 S HA -0.144 4.326 4.470 0.000 0.000 0.224 592 S C 1.964 176.509 174.600 -0.092 0.000 1.035 592 S CA 1.631 59.826 58.200 -0.009 0.000 1.018 592 S CB -0.526 62.682 63.200 0.014 0.000 0.876 592 S HN 0.482 nan 8.310 nan 0.000 0.448 593 L N 0.875 121.960 121.223 -0.229 0.000 2.046 593 L HA -0.047 4.293 4.340 0.000 0.000 0.208 593 L C 2.981 179.601 176.870 -0.418 0.000 1.077 593 L CA 1.307 55.812 54.840 -0.559 0.000 0.747 593 L CB -0.674 40.697 42.059 -1.147 0.000 0.896 593 L HN 0.442 nan 8.230 nan 0.000 0.432 594 A N -0.262 122.484 122.820 -0.123 0.000 1.968 594 A HA -0.035 4.285 4.320 0.000 0.000 0.217 594 A C 2.492 180.127 177.584 0.086 0.000 1.169 594 A CA 1.376 53.508 52.037 0.159 0.000 0.638 594 A CB -0.512 18.578 19.000 0.150 0.000 0.812 594 A HN 0.383 nan 8.150 nan 0.000 0.446 595 A N 0.055 122.888 122.820 0.021 0.000 1.898 595 A HA -0.094 4.227 4.320 0.000 0.000 0.216 595 A C 1.947 179.574 177.584 0.070 0.000 1.181 595 A CA 2.001 54.078 52.037 0.067 0.000 0.620 595 A CB -0.422 18.664 19.000 0.144 0.000 0.819 595 A HN 0.525 nan 8.150 nan 0.000 0.442 596 E N 0.827 121.049 120.200 0.036 0.000 2.110 596 E HA -0.085 4.266 4.350 0.000 0.000 0.193 596 E C 1.765 178.406 176.600 0.070 0.000 0.988 596 E CA 1.649 58.070 56.400 0.034 0.000 0.804 596 E CB -0.544 29.148 29.700 -0.013 0.000 0.745 596 E HN 0.445 nan 8.360 nan 0.000 0.458 597 A N -0.692 122.198 122.820 0.117 0.000 2.216 597 A HA 0.243 4.563 4.320 0.000 0.000 0.214 597 A C 1.825 179.475 177.584 0.111 0.000 1.160 597 A CA 1.266 53.406 52.037 0.171 0.000 0.725 597 A CB -0.731 18.463 19.000 0.324 0.000 0.784 597 A HN 0.660 nan 8.150 nan 0.000 0.472 598 G N -2.855 105.999 108.800 0.089 0.000 2.184 598 G HA2 0.176 4.136 3.960 0.000 0.000 0.206 598 G HA3 0.176 4.136 3.960 0.000 0.000 0.206 598 G C 0.353 175.292 174.900 0.065 0.000 0.995 598 G CA 0.170 45.311 45.100 0.068 0.000 0.651 598 G HN 1.489 nan 8.290 nan 0.000 0.511 599 A N -0.015 122.849 122.820 0.074 0.000 2.304 599 A HA 0.711 5.032 4.320 0.000 0.000 0.271 599 A C 0.363 177.981 177.584 0.058 0.000 1.091 599 A CA -0.017 52.056 52.037 0.061 0.000 0.812 599 A CB 0.491 19.529 19.000 0.062 0.000 1.056 599 A HN 0.251 nan 8.150 nan 0.000 0.489 600 Q N 1.010 120.841 119.800 0.051 0.000 2.278 600 Q HA 0.373 4.713 4.340 0.000 0.000 0.257 600 Q C -1.069 174.954 176.000 0.037 0.000 0.928 600 Q CA -0.328 55.512 55.803 0.061 0.000 0.932 600 Q CB 1.594 30.366 28.738 0.055 0.000 1.221 600 Q HN 0.526 nan 8.270 nan 0.000 0.434 601 L N 4.198 125.434 121.223 0.022 0.000 2.282 601 L HA 0.484 4.824 4.340 0.000 0.000 0.288 601 L C -0.175 176.694 176.870 -0.002 0.000 1.033 601 L CA -0.405 54.392 54.840 -0.073 0.000 0.807 601 L CB 0.943 42.755 42.059 -0.412 0.000 1.209 601 L HN 0.469 nan 8.230 nan 0.000 0.423 602 L N 4.976 126.205 121.223 0.010 0.000 2.307 602 L HA 0.683 5.024 4.340 0.000 0.000 0.284 602 L C -0.113 176.777 176.870 0.033 0.000 1.023 602 L CA -0.858 54.007 54.840 0.043 0.000 0.810 602 L CB 1.880 43.973 42.059 0.057 0.000 1.231 602 L HN 0.380 nan 8.230 nan 0.000 0.423 603 V N 0.183 120.126 119.914 0.047 0.000 2.876 603 V HA 1.022 5.142 4.120 0.000 0.000 0.312 603 V C -0.578 175.550 176.094 0.056 0.000 1.085 603 V CA -0.594 61.732 62.300 0.043 0.000 0.945 603 V CB 1.795 33.644 31.823 0.043 0.000 1.017 603 V HN 0.852 nan 8.190 nan 0.000 0.428 604 A N 2.164 125.017 122.820 0.054 0.000 2.486 604 A HA 0.897 5.217 4.320 0.000 0.000 0.300 604 A C -1.246 176.365 177.584 0.045 0.000 1.048 604 A CA -0.334 51.736 52.037 0.055 0.000 0.696 604 A CB 1.874 20.916 19.000 0.070 0.000 1.278 604 A HN 1.095 nan 8.150 nan 0.000 0.405 605 D N 0.524 120.946 120.400 0.037 0.000 2.706 605 D HA 0.252 4.892 4.640 0.000 0.000 0.225 605 D C 0.846 177.158 176.300 0.020 0.000 1.241 605 D CA 0.499 54.516 54.000 0.027 0.000 0.784 605 D CB 2.081 42.895 40.800 0.024 0.000 1.521 605 D HN 0.562 nan 8.370 nan 0.000 0.461 606 T N -0.574 113.987 114.554 0.012 0.000 2.995 606 T HA -0.048 4.303 4.350 0.000 0.000 0.269 606 T C 0.606 175.303 174.700 -0.005 0.000 1.091 606 T CA 0.471 62.573 62.100 0.004 0.000 1.128 606 T CB 0.005 68.873 68.868 -0.001 0.000 0.891 606 T HN 0.236 nan 8.240 nan 0.000 0.492 607 D N 1.365 121.763 120.400 -0.004 0.000 2.339 607 D HA 0.280 4.921 4.640 0.000 0.000 0.241 607 D C 1.117 177.419 176.300 0.003 0.000 1.183 607 D CA -0.059 53.935 54.000 -0.010 0.000 0.859 607 D CB 1.162 41.953 40.800 -0.015 0.000 1.067 607 D HN 0.021 nan 8.370 nan 0.000 0.484 608 T N 2.821 117.376 114.554 0.001 0.000 2.635 608 T HA -0.255 4.095 4.350 0.000 0.000 0.267 608 T C 1.562 176.275 174.700 0.022 0.000 1.040 608 T CA 1.531 63.637 62.100 0.010 0.000 1.156 608 T CB -0.233 68.636 68.868 0.003 0.000 0.863 608 T HN 0.622 nan 8.240 nan 0.000 0.430 609 E N 0.775 120.985 120.200 0.017 0.000 2.058 609 E HA -0.198 4.152 4.350 0.000 0.000 0.194 609 E C 2.500 179.135 176.600 0.057 0.000 0.997 609 E CA 1.050 57.469 56.400 0.032 0.000 0.801 609 E CB -0.021 29.688 29.700 0.014 0.000 0.746 609 E HN 0.381 nan 8.360 nan 0.000 0.450 610 R N -0.209 120.313 120.500 0.036 0.000 2.083 610 R HA -0.163 4.177 4.340 0.000 0.000 0.237 610 R C 2.460 178.815 176.300 0.091 0.000 1.137 610 R CA 1.697 57.826 56.100 0.047 0.000 0.951 610 R CB -0.367 29.944 30.300 0.020 0.000 0.851 610 R HN 0.131 nan 8.270 nan 0.000 0.434 611 V N 0.769 120.724 119.914 0.068 0.000 2.343 611 V HA -0.250 3.871 4.120 0.000 0.000 0.247 611 V C 2.397 178.539 176.094 0.081 0.000 1.051 611 V CA 1.971 64.315 62.300 0.073 0.000 1.036 611 V CB -0.759 31.094 31.823 0.051 0.000 0.654 611 V HN 0.448 nan 8.190 nan 0.000 0.451 612 A N -0.625 122.237 122.820 0.069 0.000 1.972 612 A HA -0.293 4.027 4.320 0.000 0.000 0.219 612 A C 2.092 179.708 177.584 0.053 0.000 1.169 612 A CA 2.212 54.278 52.037 0.049 0.000 0.635 612 A CB -0.839 18.183 19.000 0.036 0.000 0.810 612 A HN 0.761 nan 8.150 nan 0.000 0.446 613 H N -0.356 118.721 119.070 0.012 0.000 2.357 613 H HA 0.076 4.632 4.556 0.000 0.000 0.301 613 H C 2.187 177.524 175.328 0.015 0.000 1.082 613 H CA 1.691 57.744 56.048 0.008 0.000 1.342 613 H CB -0.113 29.656 29.762 0.011 0.000 1.389 613 H HN 0.410 nan 8.280 nan 0.000 0.511 614 A N -0.018 122.918 122.820 0.193 0.000 1.902 614 A HA -0.136 4.185 4.320 0.000 0.000 0.217 614 A C 2.603 180.215 177.584 0.046 0.000 1.181 614 A CA 1.710 53.872 52.037 0.209 0.000 0.623 614 A CB -0.918 18.232 19.000 0.250 0.000 0.818 614 A HN 0.332 nan 8.150 nan 0.000 0.443 615 V N -0.048 119.883 119.914 0.028 0.000 2.343 615 V HA -0.251 3.870 4.120 0.000 0.000 0.247 615 V C 3.023 179.052 176.094 -0.109 0.000 1.051 615 V CA 1.848 64.137 62.300 -0.019 0.000 1.036 615 V CB -1.306 30.521 31.823 0.006 0.000 0.654 615 V HN 0.611 nan 8.190 nan 0.000 0.451 616 A N -0.084 122.648 122.820 -0.147 0.000 2.024 616 A HA -0.132 4.188 4.320 0.000 0.000 0.220 616 A C 1.994 179.425 177.584 -0.255 0.000 1.164 616 A CA 1.626 53.538 52.037 -0.208 0.000 0.643 616 A CB -0.553 18.284 19.000 -0.271 0.000 0.806 616 A HN 0.583 nan 8.150 nan 0.000 0.451 617 L N -1.586 119.451 121.223 -0.311 0.000 2.612 617 L HA 0.295 4.635 4.340 0.000 0.000 0.230 617 L C 1.601 178.174 176.870 -0.495 0.000 1.140 617 L CA 0.487 55.103 54.840 -0.373 0.000 0.896 617 L CB -0.142 41.714 42.059 -0.339 0.000 1.065 617 L HN 0.525 nan 8.230 nan 0.000 0.447 618 G N -1.496 107.090 108.800 -0.356 0.000 2.194 618 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 618 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 618 G C 0.269 175.055 174.900 -0.189 0.000 0.987 618 G CA -0.392 44.552 45.100 -0.261 0.000 0.635 618 G HN 0.354 nan 8.290 nan 0.000 0.520 619 H N 0.663 119.732 119.070 -0.001 0.000 2.544 619 H HA 0.611 5.168 4.556 0.000 0.000 0.365 619 H C 0.166 175.501 175.328 0.012 0.000 1.268 619 H CA 0.726 56.781 56.048 0.012 0.000 1.400 619 H CB 0.558 30.333 29.762 0.022 0.000 1.538 619 H HN 0.127 nan 8.280 nan 0.000 0.597 620 T N 0.792 115.447 114.554 0.168 0.000 2.807 620 T HA 0.542 4.893 4.350 0.000 0.000 0.279 620 T C 0.221 174.970 174.700 0.082 0.000 0.993 620 T CA -0.746 61.409 62.100 0.092 0.000 0.970 620 T CB 1.321 70.231 68.868 0.070 0.000 0.950 620 T HN 0.712 nan 8.240 nan 0.000 0.441 621 A N 2.816 125.673 122.820 0.063 0.000 2.351 621 A HA 0.650 4.970 4.320 0.000 0.000 0.257 621 A C -0.224 177.387 177.584 0.046 0.000 1.087 621 A CA -0.423 51.647 52.037 0.054 0.000 0.798 621 A CB 0.337 19.363 19.000 0.042 0.000 1.033 621 A HN 0.680 nan 8.150 nan 0.000 0.488 622 V N 1.669 121.611 119.914 0.046 0.000 2.483 622 V HA 0.546 4.666 4.120 0.000 0.000 0.297 622 V C 0.651 176.766 176.094 0.035 0.000 1.027 622 V CA -0.398 61.927 62.300 0.041 0.000 0.855 622 V CB 1.180 33.033 31.823 0.050 0.000 0.995 622 V HN 1.268 nan 8.190 nan 0.000 0.424 623 A N 4.388 127.224 122.820 0.026 0.000 2.483 623 A HA 0.425 4.745 4.320 0.000 0.000 0.238 623 A C 1.255 178.853 177.584 0.022 0.000 1.070 623 A CA -0.074 51.975 52.037 0.021 0.000 0.770 623 A CB 0.122 19.130 19.000 0.014 0.000 1.008 623 A HN 0.927 nan 8.150 nan 0.000 0.497 624 L N 1.176 122.412 121.223 0.022 0.000 2.013 624 L HA -0.225 4.116 4.340 0.000 0.000 0.212 624 L C 2.597 179.477 176.870 0.016 0.000 1.073 624 L CA 1.995 56.849 54.840 0.023 0.000 0.753 624 L CB -0.575 41.496 42.059 0.020 0.000 0.890 624 L HN 0.952 nan 8.230 nan 0.000 0.432 625 E N -0.453 119.752 120.200 0.009 0.000 2.516 625 E HA -0.191 4.159 4.350 0.000 0.000 0.199 625 E C 0.397 176.995 176.600 -0.004 0.000 1.069 625 E CA 1.037 57.438 56.400 0.002 0.000 0.876 625 E CB -0.115 29.585 29.700 0.000 0.000 0.843 625 E HN 0.536 nan 8.360 nan 0.000 0.530 626 D N 0.365 120.766 120.400 0.001 0.000 2.441 626 D HA 0.065 4.705 4.640 0.000 0.000 0.210 626 D C 1.863 178.156 176.300 -0.012 0.000 1.102 626 D CA 0.019 54.015 54.000 -0.006 0.000 0.840 626 D CB 0.639 41.440 40.800 0.002 0.000 0.990 626 D HN 0.011 nan 8.370 nan 0.000 0.505 627 V N 1.349 121.263 119.914 0.000 0.000 2.250 627 V HA -0.262 3.858 4.120 0.000 0.000 0.250 627 V C 2.361 178.403 176.094 -0.086 0.000 1.060 627 V CA 1.529 63.833 62.300 0.006 0.000 1.030 627 V CB -0.496 31.363 31.823 0.060 0.000 0.643 627 V HN 0.250 nan 8.190 nan 0.000 0.445 628 L N 0.660 121.810 121.223 -0.122 0.000 2.610 628 L HA 0.002 4.342 4.340 0.000 0.000 0.232 628 L C 1.839 178.602 176.870 -0.179 0.000 1.149 628 L CA 1.119 55.826 54.840 -0.222 0.000 0.872 628 L CB -0.403 41.544 42.059 -0.187 0.000 0.992 628 L HN 0.523 nan 8.230 nan 0.000 0.447 629 S N -3.801 111.833 115.700 -0.110 0.000 2.603 629 S HA 0.118 4.589 4.470 0.000 0.000 0.232 629 S C 0.719 175.284 174.600 -0.059 0.000 1.016 629 S CA -0.458 57.694 58.200 -0.080 0.000 0.976 629 S CB 0.091 63.260 63.200 -0.052 0.000 0.921 629 S HN 0.096 nan 8.310 nan 0.000 0.516 630 T N 5.658 120.177 114.554 -0.058 0.000 2.761 630 T HA 0.397 4.747 4.350 0.000 0.000 0.296 630 T C -2.737 171.950 174.700 -0.020 0.000 0.934 630 T CA -0.958 61.127 62.100 -0.025 0.000 1.091 630 T CB 0.802 69.670 68.868 -0.000 0.000 0.896 630 T HN 0.168 nan 8.240 nan 0.000 0.515 631 P HA 0.304 nan 4.420 nan 0.000 0.267 631 P C -0.511 176.801 177.300 0.020 0.000 1.205 631 P CA -0.434 62.665 63.100 -0.001 0.000 0.765 631 P CB 0.115 31.815 31.700 0.001 0.000 0.828 632 C N 0.816 120.135 119.300 0.031 0.000 3.321 632 C HA 0.430 4.890 4.460 0.000 0.000 0.329 632 C C 0.953 175.975 174.990 0.054 0.000 1.394 632 C CA -0.608 58.442 59.018 0.053 0.000 1.291 632 C CB 1.451 29.246 27.740 0.091 0.000 1.606 632 C HN 0.444 nan 8.230 nan 0.000 0.463 633 D N 0.240 120.673 120.400 0.055 0.000 2.149 633 D HA 0.102 4.742 4.640 0.000 0.000 0.206 633 D C 0.369 176.711 176.300 0.069 0.000 0.967 633 D CA 1.624 55.652 54.000 0.047 0.000 0.848 633 D CB 0.396 41.216 40.800 0.033 0.000 0.998 633 D HN 0.465 nan 8.370 nan 0.000 0.474 634 V N 1.219 121.185 119.914 0.087 0.000 2.604 634 V HA 0.289 4.409 4.120 0.000 0.000 0.305 634 V C -0.910 175.291 176.094 0.178 0.000 1.043 634 V CA -0.959 61.407 62.300 0.111 0.000 0.888 634 V CB 2.385 34.246 31.823 0.064 0.000 0.995 634 V HN -0.050 nan 8.190 nan 0.000 0.429 635 F N 4.208 124.182 119.950 0.039 0.000 2.426 635 F HA 0.790 5.318 4.527 0.001 0.000 0.348 635 F C 0.180 176.011 175.800 0.053 0.000 1.124 635 F CA -1.100 56.924 58.000 0.039 0.000 1.008 635 F CB 1.257 40.279 39.000 0.036 0.000 1.139 635 F HN 0.536 nan 8.300 nan 0.000 0.452 636 A N 8.472 130.915 122.820 -0.628 0.000 2.644 636 A HA 0.541 4.861 4.320 0.000 0.000 0.343 636 A C -2.845 174.342 177.584 -0.661 0.000 1.324 636 A CA -1.614 50.120 52.037 -0.505 0.000 0.846 636 A CB -0.300 18.581 19.000 -0.199 0.000 1.128 636 A HN 0.466 nan 8.150 nan 0.000 0.484 637 P HA 0.211 nan 4.420 nan 0.000 0.274 637 P C -0.051 177.141 177.300 -0.181 0.000 1.291 637 P CA 0.071 62.893 63.100 -0.463 0.000 0.815 637 P CB 0.448 31.996 31.700 -0.253 0.000 0.897 638 C N 3.413 122.641 119.300 -0.119 0.000 2.969 638 C HA 0.577 5.037 4.460 0.000 0.000 0.260 638 C C 1.398 176.377 174.990 -0.017 0.000 1.618 638 C CA 0.149 59.134 59.018 -0.055 0.000 1.774 638 C CB -0.830 26.878 27.740 -0.054 0.000 3.063 638 C HN 0.561 nan 8.230 nan 0.000 0.506 639 A N 1.432 124.251 122.820 -0.002 0.000 3.324 639 A HA 0.832 5.152 4.320 0.000 0.000 0.196 639 A C 0.489 178.090 177.584 0.030 0.000 1.506 639 A CA -0.097 51.950 52.037 0.018 0.000 1.687 639 A CB -0.184 18.832 19.000 0.027 0.000 1.570 639 A HN 0.313 nan 8.150 nan 0.000 0.533 640 M N 0.335 119.957 119.600 0.037 0.000 2.227 640 M HA 0.540 5.021 4.480 0.000 0.000 0.316 640 M C 0.442 176.776 176.300 0.056 0.000 1.144 640 M CA 0.182 55.506 55.300 0.041 0.000 1.121 640 M CB -0.779 31.839 32.600 0.030 0.000 1.440 640 M HN 0.582 nan 8.290 nan 0.000 0.473 641 G N -0.736 108.101 108.800 0.061 0.000 2.588 641 G HA2 0.469 4.430 3.960 0.000 0.000 0.281 641 G HA3 0.469 4.430 3.960 0.000 0.000 0.281 641 G C 0.636 175.577 174.900 0.068 0.000 1.236 641 G CA -0.349 44.795 45.100 0.074 0.000 0.969 641 G HN 1.620 nan 8.290 nan 0.000 0.504 642 G N -2.252 106.590 108.800 0.069 0.000 2.168 642 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 642 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 642 G C 1.082 176.013 174.900 0.052 0.000 0.997 642 G CA 0.695 45.828 45.100 0.055 0.000 0.708 642 G HN 0.945 nan 8.290 nan 0.000 0.520 643 V N 0.098 120.055 119.914 0.073 0.000 2.515 643 V HA 0.053 4.173 4.120 0.000 0.000 0.250 643 V C 1.798 177.927 176.094 0.058 0.000 1.058 643 V CA 1.791 64.144 62.300 0.088 0.000 1.064 643 V CB -0.083 31.840 31.823 0.167 0.000 0.675 643 V HN 0.536 nan 8.190 nan 0.000 0.461 644 I N 1.822 122.419 120.570 0.044 0.000 2.268 644 I HA 0.148 4.318 4.170 0.000 0.000 0.290 644 I C 0.858 176.966 176.117 -0.016 0.000 1.125 644 I CA -0.173 61.127 61.300 -0.001 0.000 1.236 644 I CB 0.166 38.143 38.000 -0.037 0.000 1.469 644 I HN 0.266 nan 8.210 nan 0.000 0.512 645 T N -0.426 114.122 114.554 -0.010 0.000 2.788 645 T HA 0.124 4.474 4.350 0.000 0.000 0.280 645 T C 1.611 176.301 174.700 -0.016 0.000 0.984 645 T CA -0.020 62.076 62.100 -0.008 0.000 0.972 645 T CB 1.170 70.036 68.868 -0.004 0.000 1.039 645 T HN 0.615 nan 8.240 nan 0.000 0.530 646 T N -1.689 112.859 114.554 -0.009 0.000 2.684 646 T HA -0.150 4.200 4.350 0.000 0.000 0.267 646 T C 1.709 176.400 174.700 -0.015 0.000 1.036 646 T CA 1.400 63.495 62.100 -0.009 0.000 1.148 646 T CB -0.673 68.195 68.868 -0.001 0.000 0.863 646 T HN 0.581 nan 8.240 nan 0.000 0.436 647 E N 0.867 121.058 120.200 -0.015 0.000 2.110 647 E HA -0.027 4.323 4.350 0.000 0.000 0.193 647 E C 2.225 178.805 176.600 -0.032 0.000 0.988 647 E CA 0.616 57.004 56.400 -0.020 0.000 0.804 647 E CB -0.807 28.883 29.700 -0.017 0.000 0.745 647 E HN 0.453 nan 8.360 nan 0.000 0.458 648 V N 0.538 120.429 119.914 -0.038 0.000 2.343 648 V HA -0.251 3.869 4.120 0.000 0.000 0.247 648 V C 2.296 178.349 176.094 -0.067 0.000 1.051 648 V CA 1.755 64.018 62.300 -0.061 0.000 1.036 648 V CB -0.856 30.929 31.823 -0.064 0.000 0.654 648 V HN 0.362 nan 8.190 nan 0.000 0.451 649 A N -0.259 122.532 122.820 -0.048 0.000 1.972 649 A HA -0.216 4.105 4.320 0.000 0.000 0.219 649 A C 2.352 179.917 177.584 -0.032 0.000 1.169 649 A CA 1.589 53.602 52.037 -0.041 0.000 0.635 649 A CB -0.466 18.517 19.000 -0.030 0.000 0.810 649 A HN 0.502 nan 8.150 nan 0.000 0.446 650 R N -0.887 119.596 120.500 -0.029 0.000 2.148 650 R HA -0.057 4.283 4.340 0.000 0.000 0.223 650 R C 1.805 178.086 176.300 -0.031 0.000 1.088 650 R CA 1.647 57.733 56.100 -0.023 0.000 0.985 650 R CB -0.221 30.067 30.300 -0.019 0.000 0.880 650 R HN 0.747 nan 8.270 nan 0.000 0.451 651 T N -2.686 111.841 114.554 -0.045 0.000 2.985 651 T HA 0.241 4.592 4.350 0.000 0.000 0.254 651 T C 0.868 175.524 174.700 -0.073 0.000 1.021 651 T CA -0.330 61.739 62.100 -0.052 0.000 0.957 651 T CB 0.228 69.066 68.868 -0.051 0.000 1.047 651 T HN -0.059 nan 8.240 nan 0.000 0.511 652 L N 2.608 123.775 121.223 -0.094 0.000 2.559 652 L HA 0.154 4.494 4.340 0.000 0.000 0.282 652 L C 0.090 176.912 176.870 -0.081 0.000 1.232 652 L CA 0.362 55.123 54.840 -0.131 0.000 0.885 652 L CB 0.345 42.321 42.059 -0.137 0.000 1.131 652 L HN 0.223 nan 8.230 nan 0.000 0.498 653 D N 3.661 124.012 120.400 -0.081 0.000 2.590 653 D HA 0.330 4.970 4.640 0.000 0.000 0.280 653 D C -0.712 175.577 176.300 -0.019 0.000 1.197 653 D CA -0.236 53.739 54.000 -0.042 0.000 0.967 653 D CB 0.249 41.025 40.800 -0.039 0.000 0.987 653 D HN 0.565 nan 8.370 nan 0.000 0.508 654 C N -0.496 118.803 119.300 -0.001 0.000 3.316 654 C HA 0.759 5.219 4.460 0.000 0.000 0.360 654 C C 1.209 176.219 174.990 0.034 0.000 1.560 654 C CA -0.114 58.924 59.018 0.033 0.000 1.229 654 C CB 1.337 29.126 27.740 0.082 0.000 1.823 654 C HN 0.252 nan 8.230 nan 0.000 0.440 655 S N -0.961 114.764 115.700 0.043 0.000 2.559 655 S HA 0.459 4.930 4.470 0.000 0.000 0.226 655 S C -0.135 174.492 174.600 0.045 0.000 1.030 655 S CA 0.042 58.260 58.200 0.030 0.000 0.956 655 S CB 0.010 63.214 63.200 0.007 0.000 0.900 655 S HN 1.153 nan 8.310 nan 0.000 0.510 656 V N 1.436 121.397 119.914 0.078 0.000 2.888 656 V HA 0.585 4.706 4.120 0.000 0.000 0.309 656 V C -1.241 174.953 176.094 0.166 0.000 1.114 656 V CA -0.717 61.641 62.300 0.096 0.000 0.940 656 V CB 2.183 34.041 31.823 0.058 0.000 1.021 656 V HN 0.178 nan 8.190 nan 0.000 0.426 657 V N 3.052 123.099 119.914 0.221 0.000 2.407 657 V HA 0.901 5.022 4.120 0.000 0.000 0.291 657 V C -0.044 176.186 176.094 0.226 0.000 1.018 657 V CA -0.234 62.239 62.300 0.288 0.000 0.842 657 V CB 1.539 33.606 31.823 0.406 0.000 0.996 657 V HN 1.088 nan 8.190 nan 0.000 0.426 658 A N 3.792 126.666 122.820 0.091 0.000 2.497 658 A HA 0.903 5.223 4.320 0.000 0.000 0.280 658 A C -0.180 177.381 177.584 -0.039 0.000 1.065 658 A CA 0.207 52.259 52.037 0.025 0.000 0.781 658 A CB 1.384 20.390 19.000 0.009 0.000 1.289 658 A HN 1.179 nan 8.150 nan 0.000 0.415 659 G N -0.393 108.384 108.800 -0.038 0.000 2.749 659 G HA2 0.700 4.661 3.960 0.000 0.000 0.300 659 G HA3 0.700 4.661 3.960 0.000 0.000 0.300 659 G C 0.454 175.332 174.900 -0.036 0.000 1.352 659 G CA 0.220 45.276 45.100 -0.073 0.000 0.789 659 G HN 1.472 nan 8.290 nan 0.000 0.509 660 A N -1.046 121.752 122.820 -0.036 0.000 2.147 660 A HA 0.693 5.014 4.320 0.000 0.000 0.211 660 A C 1.603 179.198 177.584 0.018 0.000 1.160 660 A CA 1.364 53.396 52.037 -0.009 0.000 0.781 660 A CB -0.612 18.381 19.000 -0.012 0.000 0.842 660 A HN 1.890 nan 8.150 nan 0.000 0.475 661 A N 0.937 123.768 122.820 0.017 0.000 2.520 661 A HA 0.313 4.633 4.320 0.000 0.000 0.235 661 A C 0.084 177.717 177.584 0.082 0.000 1.065 661 A CA -0.141 51.924 52.037 0.047 0.000 0.764 661 A CB -0.069 18.957 19.000 0.044 0.000 1.002 661 A HN 0.458 nan 8.150 nan 0.000 0.502 662 N N 1.629 120.383 118.700 0.091 0.000 2.518 662 N HA 0.126 4.866 4.740 0.000 0.000 0.283 662 N C -0.358 175.227 175.510 0.125 0.000 1.119 662 N CA -0.006 53.114 53.050 0.117 0.000 0.983 662 N CB 0.649 39.202 38.487 0.110 0.000 1.139 662 N HN 0.604 nan 8.380 nan 0.000 0.465 663 N N 0.492 119.285 118.700 0.155 0.000 2.714 663 N HA -0.148 4.592 4.740 0.000 0.000 0.253 663 N C 1.024 176.609 175.510 0.125 0.000 1.024 663 N CA 0.211 53.348 53.050 0.146 0.000 0.726 663 N CB -1.302 37.253 38.487 0.113 0.000 0.908 663 N HN 0.297 nan 8.380 nan 0.000 0.542 664 V N -0.375 119.627 119.914 0.146 0.000 2.343 664 V HA -0.156 3.964 4.120 0.000 0.000 0.247 664 V C 1.444 177.570 176.094 0.053 0.000 1.051 664 V CA 1.186 63.554 62.300 0.115 0.000 1.036 664 V CB -0.064 31.860 31.823 0.168 0.000 0.654 664 V HN 0.408 nan 8.190 nan 0.000 0.451 665 I N 0.591 121.177 120.570 0.026 0.000 2.416 665 I HA 0.224 4.394 4.170 0.000 0.000 0.288 665 I C 1.324 177.454 176.117 0.023 0.000 1.051 665 I CA 0.230 61.512 61.300 -0.030 0.000 1.375 665 I CB 0.374 38.332 38.000 -0.071 0.000 1.407 665 I HN 0.111 nan 8.210 nan 0.000 0.516 666 A N 5.624 128.451 122.820 0.012 0.000 1.968 666 A HA -0.025 4.295 4.320 0.000 0.000 0.217 666 A C 0.362 177.963 177.584 0.030 0.000 1.169 666 A CA 1.181 53.233 52.037 0.026 0.000 0.638 666 A CB -0.250 18.762 19.000 0.019 0.000 0.812 666 A HN 0.833 nan 8.150 nan 0.000 0.446 667 D N -3.716 116.698 120.400 0.023 0.000 2.653 667 D HA 0.137 4.777 4.640 0.000 0.000 0.258 667 D C 0.152 176.469 176.300 0.028 0.000 1.252 667 D CA -0.343 53.674 54.000 0.030 0.000 0.777 667 D CB 0.222 41.038 40.800 0.027 0.000 1.339 667 D HN 0.005 nan 8.370 nan 0.000 0.422 668 E N -0.060 120.162 120.200 0.037 0.000 2.160 668 E HA -0.215 4.136 4.350 0.000 0.000 0.195 668 E C 1.827 178.446 176.600 0.032 0.000 0.991 668 E CA 1.398 57.822 56.400 0.040 0.000 0.810 668 E CB -0.120 29.605 29.700 0.043 0.000 0.742 668 E HN 0.511 nan 8.360 nan 0.000 0.466 669 A N 1.260 124.096 122.820 0.026 0.000 1.908 669 A HA -0.188 4.133 4.320 0.000 0.000 0.218 669 A C 2.394 179.990 177.584 0.019 0.000 1.181 669 A CA 1.926 53.977 52.037 0.024 0.000 0.627 669 A CB -0.778 18.234 19.000 0.019 0.000 0.818 669 A HN 0.410 nan 8.150 nan 0.000 0.445 670 A N -0.400 122.424 122.820 0.007 0.000 1.883 670 A HA -0.175 4.146 4.320 0.000 0.000 0.217 670 A C 2.536 180.110 177.584 -0.017 0.000 1.186 670 A CA 2.514 54.543 52.037 -0.012 0.000 0.624 670 A CB -1.154 17.827 19.000 -0.031 0.000 0.822 670 A HN 0.817 nan 8.150 nan 0.000 0.444 671 S N -0.163 115.529 115.700 -0.012 0.000 2.370 671 S HA -0.230 4.240 4.470 0.000 0.000 0.226 671 S C 1.657 176.296 174.600 0.065 0.000 1.033 671 S CA 1.879 60.083 58.200 0.005 0.000 1.011 671 S CB -0.614 62.608 63.200 0.035 0.000 0.852 671 S HN 0.564 nan 8.310 nan 0.000 0.457 672 D N 1.058 121.498 120.400 0.067 0.000 2.117 672 D HA -0.035 4.605 4.640 0.000 0.000 0.197 672 D C 1.943 178.314 176.300 0.119 0.000 0.987 672 D CA 1.259 55.323 54.000 0.107 0.000 0.829 672 D CB -0.415 40.432 40.800 0.079 0.000 0.961 672 D HN 0.481 nan 8.370 nan 0.000 0.460 673 I N 0.886 121.496 120.570 0.067 0.000 2.163 673 I HA -0.258 3.912 4.170 0.000 0.000 0.243 673 I C 2.519 178.669 176.117 0.055 0.000 1.085 673 I CA 0.733 62.061 61.300 0.047 0.000 1.347 673 I CB -0.191 37.820 38.000 0.019 0.000 1.044 673 I HN -0.030 nan 8.210 nan 0.000 0.408 674 L N -0.371 120.888 121.223 0.060 0.000 1.990 674 L HA -0.319 4.021 4.340 0.000 0.000 0.213 674 L C 2.757 179.701 176.870 0.124 0.000 1.072 674 L CA 1.844 56.727 54.840 0.072 0.000 0.755 674 L CB -1.106 40.992 42.059 0.065 0.000 0.889 674 L HN 0.336 nan 8.230 nan 0.000 0.432 675 H N 0.111 119.212 119.070 0.052 0.000 2.289 675 H HA -0.192 4.365 4.556 0.001 0.000 0.296 675 H C 2.121 177.471 175.328 0.037 0.000 1.091 675 H CA 1.783 57.867 56.048 0.059 0.000 1.274 675 H CB -0.122 29.682 29.762 0.071 0.000 1.364 675 H HN 0.319 nan 8.280 nan 0.000 0.490 676 A N 0.715 123.553 122.820 0.031 0.000 1.940 676 A HA -0.158 4.162 4.320 0.000 0.000 0.219 676 A C 2.326 179.879 177.584 -0.052 0.000 1.176 676 A CA 1.662 53.672 52.037 -0.046 0.000 0.631 676 A CB -0.378 18.629 19.000 0.011 0.000 0.814 676 A HN 0.495 nan 8.150 nan 0.000 0.446 677 R N -1.271 119.219 120.500 -0.017 0.000 2.323 677 R HA 0.149 4.489 4.340 0.000 0.000 0.198 677 R C 1.175 177.460 176.300 -0.025 0.000 0.988 677 R CA 0.500 56.589 56.100 -0.018 0.000 1.041 677 R CB -0.228 30.069 30.300 -0.004 0.000 0.926 677 R HN 0.711 nan 8.270 nan 0.000 0.476 678 G N 1.611 110.385 108.800 -0.043 0.000 2.147 678 G HA2 -0.268 3.693 3.960 0.000 0.000 0.244 678 G HA3 -0.268 3.693 3.960 0.000 0.000 0.244 678 G C 0.074 174.970 174.900 -0.007 0.000 1.005 678 G CA -0.166 44.907 45.100 -0.043 0.000 0.713 678 G HN 0.273 nan 8.290 nan 0.000 0.515 679 I N 0.629 121.216 120.570 0.028 0.000 2.307 679 I HA 0.360 4.530 4.170 0.000 0.000 0.289 679 I C 0.334 176.513 176.117 0.103 0.000 1.021 679 I CA -1.017 60.318 61.300 0.059 0.000 1.224 679 I CB 1.298 39.339 38.000 0.068 0.000 1.376 679 I HN 0.065 nan 8.210 nan 0.000 0.470 680 L N 8.897 130.163 121.223 0.070 0.000 2.315 680 L HA 0.224 4.564 4.340 0.000 0.000 0.283 680 L C -0.801 176.174 176.870 0.176 0.000 1.089 680 L CA 0.038 54.916 54.840 0.064 0.000 0.833 680 L CB 0.150 42.137 42.059 -0.120 0.000 1.170 680 L HN 0.383 nan 8.230 nan 0.000 0.442 681 Y N 5.216 125.589 120.300 0.121 0.000 2.330 681 Y HA 0.664 5.215 4.550 0.001 0.000 0.336 681 Y C -0.188 175.845 175.900 0.222 0.000 1.036 681 Y CA -1.319 56.866 58.100 0.142 0.000 1.125 681 Y CB 1.266 39.798 38.460 0.121 0.000 1.194 681 Y HN 0.734 nan 8.280 nan 0.000 0.469 682 A N 8.888 131.556 122.820 -0.252 0.000 2.279 682 A HA 0.509 4.829 4.320 0.000 0.000 0.306 682 A C -2.679 174.318 177.584 -0.978 0.000 1.300 682 A CA -1.846 49.983 52.037 -0.348 0.000 0.925 682 A CB -0.523 18.399 19.000 -0.130 0.000 1.152 682 A HN 0.647 nan 8.150 nan 0.000 0.544 683 P HA -0.025 nan 4.420 nan 0.000 0.261 683 P C 0.133 177.052 177.300 -0.635 0.000 1.183 683 P CA 0.303 62.814 63.100 -0.982 0.000 0.761 683 P CB 0.676 31.867 31.700 -0.847 0.000 0.785 684 D N 4.463 124.708 120.400 -0.259 0.000 2.126 684 D HA -0.297 4.344 4.640 0.000 0.000 0.190 684 D C 1.432 177.696 176.300 -0.060 0.000 1.001 684 D CA 1.806 55.782 54.000 -0.041 0.000 0.841 684 D CB -1.582 39.320 40.800 0.170 0.000 0.949 684 D HN 0.509 nan 8.370 nan 0.000 0.446 685 F N -0.048 119.908 119.950 0.011 0.000 2.408 685 F HA 0.040 4.568 4.527 0.000 0.000 0.300 685 F C 1.823 177.609 175.800 -0.023 0.000 1.090 685 F CA 0.363 58.369 58.000 0.009 0.000 1.427 685 F CB -0.635 38.383 39.000 0.030 0.000 1.070 685 F HN -0.046 nan 8.300 nan 0.000 0.549 686 V N 0.697 120.343 119.914 -0.447 0.000 2.436 686 V HA 0.072 4.192 4.120 0.000 0.000 0.240 686 V C 2.813 178.791 176.094 -0.193 0.000 1.040 686 V CA 1.239 63.347 62.300 -0.319 0.000 1.052 686 V CB -0.902 30.622 31.823 -0.499 0.000 0.707 686 V HN 0.432 nan 8.190 nan 0.000 0.469 687 A N 1.951 124.634 122.820 -0.228 0.000 1.933 687 A HA -0.201 4.120 4.320 0.000 0.000 0.218 687 A C 1.773 179.314 177.584 -0.072 0.000 1.175 687 A CA 2.147 54.095 52.037 -0.148 0.000 0.628 687 A CB -0.682 18.223 19.000 -0.158 0.000 0.814 687 A HN 0.766 nan 8.150 nan 0.000 0.444 688 N N -0.489 118.188 118.700 -0.038 0.000 2.268 688 N HA 0.335 5.076 4.740 0.000 0.000 0.204 688 N C 0.941 176.467 175.510 0.028 0.000 1.124 688 N CA 0.780 53.832 53.050 0.002 0.000 0.838 688 N CB -0.354 38.149 38.487 0.026 0.000 0.994 688 N HN 0.240 nan 8.380 nan 0.000 0.489 689 A N 0.187 123.023 122.820 0.027 0.000 2.178 689 A HA 0.110 4.430 4.320 0.000 0.000 0.218 689 A C 2.150 179.768 177.584 0.058 0.000 1.157 689 A CA 1.099 53.169 52.037 0.053 0.000 0.689 689 A CB -1.269 17.763 19.000 0.053 0.000 0.787 689 A HN 0.426 nan 8.150 nan 0.000 0.465 690 G N -0.079 108.746 108.800 0.042 0.000 2.442 690 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 690 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 690 G C 1.481 176.438 174.900 0.096 0.000 1.141 690 G CA 1.208 46.344 45.100 0.061 0.000 0.763 690 G HN 0.649 nan 8.290 nan 0.000 0.554 691 G N 1.095 109.938 108.800 0.073 0.000 2.421 691 G HA2 0.026 3.987 3.960 0.000 0.000 0.216 691 G HA3 0.026 3.987 3.960 0.000 0.000 0.216 691 G C 2.065 177.032 174.900 0.111 0.000 1.171 691 G CA 1.575 46.727 45.100 0.086 0.000 0.775 691 G HN 0.646 nan 8.290 nan 0.000 0.543 692 A N 0.663 123.533 122.820 0.082 0.000 1.898 692 A HA 0.081 4.401 4.320 0.000 0.000 0.216 692 A C 2.410 179.999 177.584 0.008 0.000 1.181 692 A CA 1.247 53.309 52.037 0.041 0.000 0.620 692 A CB -0.348 18.681 19.000 0.050 0.000 0.819 692 A HN 0.381 nan 8.150 nan 0.000 0.442 693 I N -1.291 119.318 120.570 0.064 0.000 2.286 693 I HA -0.285 3.885 4.170 0.000 0.000 0.248 693 I C 2.482 178.651 176.117 0.086 0.000 1.115 693 I CA 1.865 63.218 61.300 0.089 0.000 1.392 693 I CB -0.499 37.597 38.000 0.160 0.000 1.065 693 I HN 0.578 nan 8.210 nan 0.000 0.418 694 H N 1.277 120.368 119.070 0.036 0.000 2.293 694 H HA -0.143 4.413 4.556 0.001 0.000 0.300 694 H C 2.185 177.475 175.328 -0.064 0.000 1.082 694 H CA 1.944 58.013 56.048 0.035 0.000 1.308 694 H CB -0.061 29.739 29.762 0.064 0.000 1.375 694 H HN 0.142 nan 8.280 nan 0.000 0.495 695 L N -0.705 120.508 121.223 -0.017 0.000 2.005 695 L HA -0.136 4.205 4.340 0.000 0.000 0.207 695 L C 2.599 179.126 176.870 -0.572 0.000 1.072 695 L CA 1.081 55.779 54.840 -0.235 0.000 0.744 695 L CB -0.417 41.533 42.059 -0.181 0.000 0.895 695 L HN 0.207 nan 8.230 nan 0.000 0.433 696 V N 0.213 119.797 119.914 -0.551 0.000 2.307 696 V HA -0.169 3.951 4.120 0.000 0.000 0.245 696 V C 2.652 178.377 176.094 -0.615 0.000 1.045 696 V CA 1.948 63.853 62.300 -0.657 0.000 1.024 696 V CB -1.353 30.192 31.823 -0.464 0.000 0.651 696 V HN 0.559 nan 8.190 nan 0.000 0.449 697 G N -0.105 108.377 108.800 -0.529 0.000 2.446 697 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 697 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 697 G C 1.775 176.386 174.900 -0.482 0.000 1.168 697 G CA 0.769 45.446 45.100 -0.705 0.000 0.771 697 G HN 0.388 nan 8.290 nan 0.000 0.551 698 R N 0.235 120.544 120.500 -0.319 0.000 2.057 698 R HA 0.016 4.356 4.340 0.000 0.000 0.229 698 R C 2.508 178.661 176.300 -0.246 0.000 1.136 698 R CA 1.316 57.268 56.100 -0.248 0.000 0.952 698 R CB -0.325 29.783 30.300 -0.319 0.000 0.848 698 R HN 0.467 nan 8.270 nan 0.000 0.430 699 E N 0.099 120.114 120.200 -0.309 0.000 2.230 699 E HA -0.038 4.312 4.350 0.000 0.000 0.192 699 E C 1.860 178.324 176.600 -0.227 0.000 0.987 699 E CA 0.720 56.993 56.400 -0.212 0.000 0.841 699 E CB 0.394 30.005 29.700 -0.149 0.000 0.783 699 E HN 0.094 nan 8.360 nan 0.000 0.481 700 V N 0.621 120.306 119.914 -0.382 0.000 2.922 700 V HA -0.015 4.105 4.120 0.000 0.000 0.242 700 V C 1.834 177.721 176.094 -0.344 0.000 1.094 700 V CA 0.699 62.792 62.300 -0.346 0.000 1.106 700 V CB 0.137 31.714 31.823 -0.410 0.000 0.799 700 V HN 0.172 nan 8.190 nan 0.000 0.474 701 L N 0.437 121.357 121.223 -0.505 0.000 2.616 701 L HA 0.417 4.757 4.340 0.000 0.000 0.229 701 L C 1.682 178.350 176.870 -0.337 0.000 1.110 701 L CA 0.796 55.297 54.840 -0.565 0.000 0.884 701 L CB -0.097 41.222 42.059 -1.233 0.000 1.115 701 L HN 0.523 nan 8.230 nan 0.000 0.481 702 G N -0.637 108.023 108.800 -0.232 0.000 2.179 702 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 702 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 702 G C -0.169 174.792 174.900 0.102 0.000 1.010 702 G CA -0.325 44.742 45.100 -0.055 0.000 0.736 702 G HN 0.171 nan 8.290 nan 0.000 0.513 703 W N 1.533 122.771 121.300 -0.103 0.000 2.181 703 W HA 0.550 5.210 4.660 -0.000 0.000 0.335 703 W C 1.291 177.741 176.519 -0.115 0.000 1.310 703 W CA -0.662 56.623 57.345 -0.100 0.000 1.226 703 W CB 0.341 29.737 29.460 -0.107 0.000 1.155 703 W HN 0.560 nan 8.180 nan 0.000 0.565 704 S N 1.041 116.803 115.700 0.103 0.000 2.624 704 S HA 0.111 4.582 4.470 0.000 0.000 0.263 704 S C 0.968 175.539 174.600 -0.048 0.000 1.287 704 S CA -0.247 57.957 58.200 0.006 0.000 0.990 704 S CB 1.184 64.371 63.200 -0.022 0.000 0.950 704 S HN 0.558 nan 8.310 nan 0.000 0.561 705 E N 0.720 120.861 120.200 -0.098 0.000 2.085 705 E HA -0.120 4.230 4.350 0.000 0.000 0.194 705 E C 2.204 178.584 176.600 -0.367 0.000 0.994 705 E CA 1.475 57.746 56.400 -0.216 0.000 0.801 705 E CB -0.289 29.298 29.700 -0.187 0.000 0.743 705 E HN 0.680 nan 8.360 nan 0.000 0.453 706 S N 0.136 115.713 115.700 -0.205 0.000 2.370 706 S HA -0.143 4.328 4.470 0.000 0.000 0.226 706 S C 2.124 176.670 174.600 -0.090 0.000 1.033 706 S CA 0.892 59.020 58.200 -0.120 0.000 1.011 706 S CB -0.113 63.057 63.200 -0.050 0.000 0.852 706 S HN 0.073 nan 8.310 nan 0.000 0.457 707 V N 1.107 120.949 119.914 -0.120 0.000 2.307 707 V HA -0.120 4.000 4.120 0.000 0.000 0.245 707 V C 2.291 178.304 176.094 -0.134 0.000 1.045 707 V CA 1.378 63.564 62.300 -0.191 0.000 1.024 707 V CB -0.627 30.999 31.823 -0.328 0.000 0.651 707 V HN 0.326 nan 8.190 nan 0.000 0.449 708 V N -0.314 119.588 119.914 -0.020 0.000 2.392 708 V HA -0.322 3.798 4.120 0.000 0.000 0.249 708 V C 2.220 178.419 176.094 0.175 0.000 1.059 708 V CA 2.307 64.679 62.300 0.121 0.000 1.051 708 V CB -0.881 31.015 31.823 0.120 0.000 0.658 708 V HN 0.692 nan 8.190 nan 0.000 0.455 709 H N -0.668 118.452 119.070 0.083 0.000 2.321 709 H HA -0.188 4.369 4.556 0.001 0.000 0.300 709 H C 2.480 177.822 175.328 0.025 0.000 1.087 709 H CA 1.453 57.546 56.048 0.074 0.000 1.319 709 H CB 0.169 29.994 29.762 0.105 0.000 1.379 709 H HN 0.468 nan 8.280 nan 0.000 0.501 710 E N 0.898 121.171 120.200 0.121 0.000 2.070 710 E HA -0.214 4.136 4.350 0.000 0.000 0.197 710 E C 2.246 178.842 176.600 -0.007 0.000 1.004 710 E CA 0.854 57.269 56.400 0.024 0.000 0.805 710 E CB 0.207 29.877 29.700 -0.050 0.000 0.744 710 E HN 0.304 nan 8.360 nan 0.000 0.451 711 R N -0.184 120.300 120.500 -0.026 0.000 2.092 711 R HA -0.062 4.278 4.340 0.000 0.000 0.231 711 R C 2.227 178.550 176.300 0.039 0.000 1.119 711 R CA 1.041 57.133 56.100 -0.014 0.000 0.970 711 R CB -0.734 29.573 30.300 0.012 0.000 0.864 711 R HN 0.219 nan 8.270 nan 0.000 0.440 712 A N 0.638 123.503 122.820 0.076 0.000 1.933 712 A HA -0.098 4.222 4.320 0.000 0.000 0.218 712 A C 2.440 180.033 177.584 0.015 0.000 1.175 712 A CA 1.352 53.422 52.037 0.056 0.000 0.628 712 A CB -0.490 18.551 19.000 0.068 0.000 0.814 712 A HN 0.100 nan 8.150 nan 0.000 0.444 713 V N -0.182 119.743 119.914 0.018 0.000 2.407 713 V HA -0.231 3.890 4.120 0.000 0.000 0.248 713 V C 2.904 178.986 176.094 -0.020 0.000 1.055 713 V CA 1.713 64.013 62.300 0.000 0.000 1.049 713 V CB -1.018 30.812 31.823 0.013 0.000 0.662 713 V HN 0.602 nan 8.190 nan 0.000 0.455 714 A N -0.518 122.292 122.820 -0.018 0.000 2.225 714 A HA -0.106 4.214 4.320 0.000 0.000 0.215 714 A C 2.070 179.629 177.584 -0.042 0.000 1.164 714 A CA 1.087 53.106 52.037 -0.031 0.000 0.710 714 A CB -0.667 18.315 19.000 -0.030 0.000 0.780 714 A HN 0.557 nan 8.150 nan 0.000 0.473 715 I N -0.403 120.141 120.570 -0.042 0.000 2.335 715 I HA -0.242 3.928 4.170 0.000 0.000 0.251 715 I C 2.616 178.673 176.117 -0.100 0.000 1.129 715 I CA 1.035 62.294 61.300 -0.068 0.000 1.402 715 I CB -0.391 37.572 38.000 -0.062 0.000 1.069 715 I HN 0.423 nan 8.210 nan 0.000 0.424 716 G N 0.455 109.205 108.800 -0.084 0.000 2.446 716 G HA2 -0.363 3.598 3.960 0.000 0.000 0.217 716 G HA3 -0.363 3.598 3.960 0.000 0.000 0.217 716 G C 1.265 176.112 174.900 -0.089 0.000 1.168 716 G CA 1.333 46.381 45.100 -0.087 0.000 0.771 716 G HN 0.421 nan 8.290 nan 0.000 0.551 717 D N -0.273 120.084 120.400 -0.072 0.000 2.117 717 D HA -0.097 4.543 4.640 0.000 0.000 0.197 717 D C 2.542 178.782 176.300 -0.101 0.000 0.987 717 D CA 1.773 55.733 54.000 -0.067 0.000 0.829 717 D CB -0.206 40.565 40.800 -0.048 0.000 0.961 717 D HN 0.233 nan 8.370 nan 0.000 0.460 718 T N 0.091 114.578 114.554 -0.112 0.000 2.720 718 T HA -0.136 4.214 4.350 0.000 0.000 0.268 718 T C 1.998 176.551 174.700 -0.246 0.000 1.037 718 T CA 0.905 62.920 62.100 -0.141 0.000 1.144 718 T CB -0.354 68.442 68.868 -0.120 0.000 0.864 718 T HN 0.164 nan 8.240 nan 0.000 0.444 719 L N 0.806 121.841 121.223 -0.314 0.000 2.083 719 L HA -0.127 4.213 4.340 0.000 0.000 0.209 719 L C 2.390 178.884 176.870 -0.627 0.000 1.083 719 L CA 1.374 55.860 54.840 -0.591 0.000 0.752 719 L CB -0.627 41.111 42.059 -0.536 0.000 0.899 719 L HN 0.373 nan 8.230 nan 0.000 0.433 720 N N -0.855 117.688 118.700 -0.261 0.000 2.149 720 N HA -0.233 4.507 4.740 0.000 0.000 0.188 720 N C 1.800 177.220 175.510 -0.150 0.000 1.019 720 N CA 0.988 53.967 53.050 -0.118 0.000 0.857 720 N CB -0.034 38.440 38.487 -0.022 0.000 0.997 720 N HN 0.427 nan 8.380 nan 0.000 0.426 721 Q N 0.270 119.971 119.800 -0.165 0.000 2.119 721 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 721 Q C 2.152 178.051 176.000 -0.168 0.000 0.972 721 Q CA 0.934 56.662 55.803 -0.124 0.000 0.847 721 Q CB 0.072 28.752 28.738 -0.098 0.000 0.903 721 Q HN 0.241 nan 8.270 nan 0.000 0.433 722 V N 0.435 120.160 119.914 -0.316 0.000 2.295 722 V HA -0.244 3.876 4.120 0.000 0.000 0.246 722 V C 1.889 177.823 176.094 -0.267 0.000 1.049 722 V CA 1.723 63.811 62.300 -0.354 0.000 1.024 722 V CB -0.583 30.890 31.823 -0.582 0.000 0.648 722 V HN 0.255 nan 8.190 nan 0.000 0.447 723 F N 0.722 120.535 119.950 -0.228 0.000 2.161 723 F HA -0.165 4.362 4.527 0.001 0.000 0.300 723 F C 2.461 178.162 175.800 -0.165 0.000 1.089 723 F CA 1.603 59.413 58.000 -0.316 0.000 1.282 723 F CB -0.953 37.532 39.000 -0.859 0.000 1.010 723 F HN 0.274 nan 8.300 nan 0.000 0.485 724 E N 0.870 121.090 120.200 0.032 0.000 2.058 724 E HA -0.217 4.133 4.350 0.000 0.000 0.194 724 E C 2.229 178.868 176.600 0.064 0.000 0.997 724 E CA 1.725 58.168 56.400 0.071 0.000 0.801 724 E CB -0.334 29.389 29.700 0.038 0.000 0.746 724 E HN 0.435 nan 8.360 nan 0.000 0.450 725 I N 0.610 121.197 120.570 0.027 0.000 2.226 725 I HA -0.251 3.920 4.170 0.000 0.000 0.245 725 I C 2.746 178.894 176.117 0.052 0.000 1.100 725 I CA 1.083 62.400 61.300 0.027 0.000 1.374 725 I CB -0.414 37.586 38.000 0.001 0.000 1.057 725 I HN 0.182 nan 8.210 nan 0.000 0.413 726 S N 0.774 116.517 115.700 0.070 0.000 2.359 726 S HA -0.243 4.228 4.470 0.000 0.000 0.224 726 S C 1.759 176.443 174.600 0.139 0.000 1.035 726 S CA 2.030 60.289 58.200 0.100 0.000 1.018 726 S CB -0.278 63.012 63.200 0.150 0.000 0.876 726 S HN 0.368 nan 8.310 nan 0.000 0.448 727 D N 1.193 121.691 120.400 0.164 0.000 2.097 727 D HA -0.032 4.608 4.640 0.000 0.000 0.197 727 D C 1.991 178.358 176.300 0.110 0.000 0.984 727 D CA 0.961 55.057 54.000 0.160 0.000 0.826 727 D CB -0.641 40.271 40.800 0.187 0.000 0.973 727 D HN 0.401 nan 8.370 nan 0.000 0.460 728 N N 0.939 119.693 118.700 0.090 0.000 2.080 728 N HA -0.106 4.634 4.740 0.000 0.000 0.189 728 N C 1.010 176.555 175.510 0.058 0.000 1.036 728 N CA 1.012 54.101 53.050 0.065 0.000 0.846 728 N CB -0.269 38.248 38.487 0.051 0.000 1.015 728 N HN 0.183 nan 8.380 nan 0.000 0.423 729 D N -0.480 119.954 120.400 0.057 0.000 2.340 729 D HA 0.144 4.785 4.640 0.000 0.000 0.220 729 D C 0.610 176.946 176.300 0.060 0.000 1.039 729 D CA 0.303 54.332 54.000 0.049 0.000 0.866 729 D CB -0.215 40.608 40.800 0.037 0.000 0.913 729 D HN 0.294 nan 8.370 nan 0.000 0.523 730 G N 1.155 110.006 108.800 0.084 0.000 2.333 730 G HA2 -0.163 3.798 3.960 0.000 0.000 0.296 730 G HA3 -0.163 3.798 3.960 0.000 0.000 0.296 730 G C 0.328 175.286 174.900 0.096 0.000 1.059 730 G CA 0.621 45.791 45.100 0.116 0.000 1.050 730 G HN 0.434 nan 8.290 nan 0.000 0.508 731 V N -2.984 116.955 119.914 0.042 0.000 3.126 731 V HA 0.962 5.082 4.120 0.000 0.000 0.314 731 V C 0.792 176.748 176.094 -0.230 0.000 1.138 731 V CA -0.246 62.028 62.300 -0.044 0.000 1.034 731 V CB 1.499 33.315 31.823 -0.013 0.000 1.075 731 V HN 1.208 nan 8.190 nan 0.000 0.442 732 T N -0.990 113.375 114.554 -0.315 0.000 2.802 732 T HA 0.321 4.672 4.350 0.000 0.000 0.305 732 T C -1.739 172.892 174.700 -0.115 0.000 1.053 732 T CA -0.623 61.227 62.100 -0.418 0.000 1.058 732 T CB 0.653 69.417 68.868 -0.172 0.000 0.988 732 T HN 0.610 nan 8.240 nan 0.000 0.539 733 P HA -0.106 nan 4.420 nan 0.000 0.216 733 P C 1.396 178.705 177.300 0.015 0.000 1.150 733 P CA 0.956 64.098 63.100 0.069 0.000 0.837 733 P CB 0.001 31.817 31.700 0.192 0.000 0.786 734 D N -0.675 119.788 120.400 0.106 0.000 2.097 734 D HA -0.196 4.444 4.640 0.000 0.000 0.195 734 D C 1.682 178.072 176.300 0.150 0.000 0.989 734 D CA 1.131 55.227 54.000 0.159 0.000 0.827 734 D CB 0.061 41.026 40.800 0.276 0.000 0.966 734 D HN -0.023 nan 8.370 nan 0.000 0.456 735 E N 0.674 120.926 120.200 0.087 0.000 2.058 735 E HA -0.134 4.216 4.350 0.000 0.000 0.194 735 E C 2.042 178.677 176.600 0.057 0.000 0.997 735 E CA 1.012 57.452 56.400 0.066 0.000 0.801 735 E CB -0.625 29.090 29.700 0.024 0.000 0.746 735 E HN 0.352 nan 8.360 nan 0.000 0.450 736 A N 1.091 123.926 122.820 0.025 0.000 1.908 736 A HA -0.136 4.184 4.320 0.000 0.000 0.218 736 A C 2.395 179.983 177.584 0.007 0.000 1.181 736 A CA 2.345 54.385 52.037 0.005 0.000 0.627 736 A CB -0.663 18.327 19.000 -0.017 0.000 0.818 736 A HN 0.276 nan 8.150 nan 0.000 0.445 737 A N -0.376 122.450 122.820 0.009 0.000 1.930 737 A HA -0.137 4.183 4.320 0.000 0.000 0.217 737 A C 2.233 179.973 177.584 0.260 0.000 1.175 737 A CA 1.448 53.511 52.037 0.044 0.000 0.627 737 A CB -0.422 18.478 19.000 -0.167 0.000 0.815 737 A HN 0.562 nan 8.150 nan 0.000 0.443 738 R N -1.020 119.642 120.500 0.271 0.000 2.092 738 R HA -0.070 4.270 4.340 0.000 0.000 0.231 738 R C 2.231 178.578 176.300 0.079 0.000 1.119 738 R CA 1.726 57.922 56.100 0.160 0.000 0.970 738 R CB -0.687 29.671 30.300 0.097 0.000 0.864 738 R HN 0.492 nan 8.270 nan 0.000 0.440 739 T N 1.686 116.278 114.554 0.062 0.000 2.746 739 T HA -0.128 4.223 4.350 0.000 0.000 0.267 739 T C 1.689 176.406 174.700 0.028 0.000 1.039 739 T CA 1.052 63.172 62.100 0.033 0.000 1.142 739 T CB -0.193 68.689 68.868 0.023 0.000 0.866 739 T HN 0.057 nan 8.240 nan 0.000 0.444 740 L N 1.339 122.580 121.223 0.031 0.000 2.083 740 L HA 0.089 4.429 4.340 0.000 0.000 0.209 740 L C 2.584 179.475 176.870 0.035 0.000 1.083 740 L CA 1.743 56.593 54.840 0.018 0.000 0.752 740 L CB -1.083 40.971 42.059 -0.009 0.000 0.899 740 L HN 0.222 nan 8.230 nan 0.000 0.433 741 A N -0.512 122.350 122.820 0.069 0.000 1.865 741 A HA -0.137 4.184 4.320 0.000 0.000 0.217 741 A C 2.370 179.968 177.584 0.024 0.000 1.191 741 A CA 1.804 53.879 52.037 0.064 0.000 0.623 741 A CB -1.651 17.392 19.000 0.072 0.000 0.826 741 A HN 0.511 nan 8.150 nan 0.000 0.444 742 G N -0.739 108.069 108.800 0.014 0.000 2.440 742 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 742 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 742 G C 1.767 176.670 174.900 0.004 0.000 1.154 742 G CA 0.947 46.048 45.100 0.002 0.000 0.767 742 G HN 0.574 nan 8.290 nan 0.000 0.552 743 R N -0.000 120.504 120.500 0.008 0.000 2.073 743 R HA -0.009 4.331 4.340 0.000 0.000 0.234 743 R C 2.798 179.102 176.300 0.007 0.000 1.134 743 R CA 1.237 57.341 56.100 0.006 0.000 0.952 743 R CB -0.330 29.973 30.300 0.005 0.000 0.850 743 R HN 0.278 nan 8.270 nan 0.000 0.433 744 R N 0.237 120.743 120.500 0.010 0.000 2.120 744 R HA -0.039 4.301 4.340 0.000 0.000 0.234 744 R C 1.972 178.278 176.300 0.011 0.000 1.123 744 R CA 1.224 57.332 56.100 0.012 0.000 0.975 744 R CB -0.164 30.147 30.300 0.018 0.000 0.866 744 R HN 0.188 nan 8.270 nan 0.000 0.446 745 A N 0.716 123.541 122.820 0.008 0.000 2.238 745 A HA 0.028 4.348 4.320 0.000 0.000 0.208 745 A C 0.316 177.900 177.584 0.001 0.000 1.177 745 A CA -0.067 51.973 52.037 0.004 0.000 0.804 745 A CB -0.114 18.885 19.000 -0.001 0.000 0.823 745 A HN 0.294 nan 8.150 nan 0.000 0.482 746 R N -0.199 120.302 120.500 0.002 0.000 3.422 746 R HA -0.160 4.180 4.340 0.000 0.000 0.267 746 R C -0.346 175.952 176.300 -0.003 0.000 1.074 746 R CA 0.923 57.023 56.100 0.000 0.000 0.718 746 R CB -2.029 28.271 30.300 0.001 0.000 1.157 746 R HN 0.776 nan 8.270 nan 0.000 0.440 747 E N 0.000 120.197 120.200 -0.004 0.000 2.725 747 E HA 0.000 4.350 4.350 0.000 0.000 0.291 747 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 747 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 747 E HN 0.000 nan 8.360 nan 0.000 0.440