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 3c4d_1_A DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHASETK DATA SEQUENCE FEMKKLIDIA RQTARGMDYL HAKSIIHRDL KSNNIFLHED NTVKIGDFGX DATA SEQUENCE XXXXXXXXXX XXXXXXSGSI LWMAPEVIRM QDSNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIE MVGRGSLSPD LSKVRSNCPK RMKRLMAECL DATA SEQUENCE KKKRDERPSF PRILAEIEEL ARELS 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 176.304 176.300 0.007 0.000 2.045 448 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 448 D CB 0.000 40.754 40.800 -0.076 0.000 0.688 449 D N -1.630 118.722 120.400 -0.080 0.000 2.527 449 D HA 0.456 5.096 4.640 -0.000 0.000 0.233 449 D C -0.834 175.385 176.300 -0.134 0.000 1.063 449 D CA -0.443 53.570 54.000 0.023 0.000 0.880 449 D CB 1.660 42.510 40.800 0.084 0.000 1.457 449 D HN 0.418 nan 8.370 nan 0.000 0.475 450 W N 0.963 122.398 121.300 0.224 0.000 2.771 450 W HA 0.186 4.846 4.660 0.000 0.000 0.412 450 W C 0.624 177.136 176.519 -0.012 0.000 0.965 450 W CA -0.514 56.943 57.345 0.185 0.000 2.045 450 W CB 0.626 30.296 29.460 0.350 0.000 1.176 450 W HN 0.296 nan 8.180 nan 0.000 0.634 451 E N 1.186 121.318 120.200 -0.113 0.000 2.313 451 E HA 0.400 4.750 4.350 -0.000 0.000 0.272 451 E C -0.466 175.933 176.600 -0.335 0.000 1.038 451 E CA -0.330 55.677 56.400 -0.656 0.000 0.863 451 E CB 0.841 30.176 29.700 -0.609 0.000 1.060 451 E HN 0.061 nan 8.360 nan 0.000 0.402 452 I N 5.720 126.056 120.570 -0.390 0.000 2.382 452 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 452 I C -2.186 173.813 176.117 -0.197 0.000 1.007 452 I CA -2.394 58.742 61.300 -0.274 0.000 1.142 452 I CB 1.546 39.235 38.000 -0.520 0.000 1.289 452 I HN 0.442 nan 8.210 nan 0.000 0.453 453 P HA 0.020 nan 4.420 nan 0.000 0.271 453 P C -0.740 176.521 177.300 -0.066 0.000 1.244 453 P CA -0.326 62.732 63.100 -0.069 0.000 0.793 453 P CB 0.488 32.173 31.700 -0.024 0.000 0.984 454 D N -0.283 120.083 120.400 -0.056 0.000 2.390 454 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 454 D C 1.278 177.553 176.300 -0.042 0.000 1.144 454 D CA 1.403 55.368 54.000 -0.059 0.000 0.880 454 D CB -0.318 40.452 40.800 -0.050 0.000 1.182 454 D HN 0.614 nan 8.370 nan 0.000 0.451 455 G N 3.349 112.119 108.800 -0.048 0.000 2.213 455 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 455 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 455 G C 1.052 175.948 174.900 -0.008 0.000 0.992 455 G CA 0.440 45.521 45.100 -0.032 0.000 0.632 455 G HN 0.556 nan 8.290 nan 0.000 0.511 456 Q N -0.329 119.480 119.800 0.014 0.000 2.230 456 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 456 Q C 0.880 176.960 176.000 0.134 0.000 0.963 456 Q CA 0.881 56.751 55.803 0.112 0.000 0.866 456 Q CB 0.196 29.073 28.738 0.231 0.000 0.931 456 Q HN 0.708 nan 8.270 nan 0.000 0.452 457 I N 1.355 121.922 120.570 -0.005 0.000 2.307 457 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 457 I C -0.232 175.857 176.117 -0.046 0.000 1.021 457 I CA -0.260 61.024 61.300 -0.026 0.000 1.224 457 I CB 1.628 39.540 38.000 -0.148 0.000 1.376 457 I HN -0.241 nan 8.210 nan 0.000 0.470 458 T N 6.329 120.865 114.554 -0.030 0.000 2.775 458 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 458 T C 0.264 174.912 174.700 -0.086 0.000 0.908 458 T CA -0.270 61.794 62.100 -0.060 0.000 1.123 458 T CB -0.009 68.826 68.868 -0.055 0.000 0.879 458 T HN 0.209 nan 8.240 nan 0.000 0.547 459 V N 3.859 123.704 119.914 -0.114 0.000 2.465 459 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 459 V C 1.095 177.111 176.094 -0.130 0.000 1.045 459 V CA -0.207 62.004 62.300 -0.149 0.000 0.938 459 V CB 1.276 32.955 31.823 -0.240 0.000 0.986 459 V HN 0.969 nan 8.190 nan 0.000 0.467 460 G N 3.659 112.406 108.800 -0.088 0.000 2.727 460 G HA2 0.289 4.249 3.960 -0.000 0.000 0.212 460 G HA3 0.289 4.249 3.960 -0.000 0.000 0.212 460 G C -0.292 174.647 174.900 0.064 0.000 2.076 460 G CA -0.250 44.824 45.100 -0.044 0.000 0.744 460 G HN 0.576 nan 8.290 nan 0.000 0.775 461 Q N 0.767 120.607 119.800 0.066 0.000 2.278 461 Q HA 0.453 4.793 4.340 -0.000 0.000 0.257 461 Q C -0.009 176.060 176.000 0.115 0.000 0.928 461 Q CA -0.615 55.239 55.803 0.085 0.000 0.932 461 Q CB 1.980 30.717 28.738 -0.001 0.000 1.221 461 Q HN 0.407 nan 8.270 nan 0.000 0.434 462 R N 4.346 124.890 120.500 0.074 0.000 2.446 462 R HA 0.005 4.345 4.340 -0.000 0.000 0.325 462 R C -0.135 176.032 176.300 -0.221 0.000 0.997 462 R CA 0.276 56.168 56.100 -0.346 0.000 1.010 462 R CB 0.108 30.258 30.300 -0.251 0.000 0.946 462 R HN 0.767 nan 8.270 nan 0.000 0.422 463 I N 2.894 123.321 120.570 -0.239 0.000 2.272 463 I HA 0.113 4.283 4.170 -0.000 0.000 0.235 463 I C 1.351 177.404 176.117 -0.106 0.000 1.071 463 I CA 1.534 62.791 61.300 -0.072 0.000 1.374 463 I CB -0.919 37.112 38.000 0.052 0.000 1.121 463 I HN 0.729 nan 8.210 nan 0.000 0.420 464 G N -1.160 107.546 108.800 -0.156 0.000 2.687 464 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 464 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 464 G C -0.856 173.965 174.900 -0.130 0.000 1.420 464 G CA -0.072 44.964 45.100 -0.107 0.000 0.796 464 G HN 0.180 nan 8.290 nan 0.000 0.485 465 S N -1.874 113.784 115.700 -0.070 0.000 4.413 465 S HA 0.925 5.395 4.470 -0.000 0.000 0.213 465 S C 0.425 175.018 174.600 -0.011 0.000 1.104 465 S CA 0.390 58.561 58.200 -0.050 0.000 1.790 465 S CB 0.863 64.039 63.200 -0.040 0.000 0.973 465 S HN 2.418 nan 8.310 nan 0.000 0.757 466 G N 0.694 109.497 108.800 0.005 0.000 2.619 466 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 466 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 466 G C 0.402 175.333 174.900 0.052 0.000 1.256 466 G CA 0.041 45.158 45.100 0.028 0.000 0.826 466 G HN 0.433 nan 8.290 nan 0.000 0.619 467 S N -0.827 114.920 115.700 0.077 0.000 2.343 467 S HA -0.004 4.465 4.470 -0.000 0.000 0.219 467 S C 1.290 175.990 174.600 0.167 0.000 1.033 467 S CA 1.803 60.062 58.200 0.098 0.000 1.014 467 S CB -0.229 63.022 63.200 0.085 0.000 0.915 467 S HN 0.952 nan 8.310 nan 0.000 0.435 468 F N 2.561 122.512 119.950 0.000 0.000 2.661 468 F HA 0.501 5.028 4.527 -0.000 0.000 0.356 468 F C 0.758 176.565 175.800 0.011 0.000 1.244 468 F CA 0.261 58.262 58.000 0.002 0.000 1.290 468 F CB -0.744 38.252 39.000 -0.007 0.000 1.677 468 F HN 0.292 nan 8.300 nan 0.000 0.649 469 G N 1.728 110.478 108.800 -0.083 0.000 2.362 469 G HA2 0.152 4.112 3.960 -0.000 0.000 0.517 469 G HA3 0.152 4.112 3.960 -0.000 0.000 0.517 469 G C -1.136 173.724 174.900 -0.068 0.000 1.256 469 G CA -0.598 44.403 45.100 -0.166 0.000 1.027 469 G HN 0.479 nan 8.290 nan 0.000 0.491 470 T N -0.255 114.266 114.554 -0.055 0.000 3.172 470 T HA 0.559 4.909 4.350 -0.000 0.000 0.320 470 T C -0.405 174.269 174.700 -0.044 0.000 1.085 470 T CA -0.341 61.728 62.100 -0.052 0.000 1.052 470 T CB 1.916 70.792 68.868 0.014 0.000 1.107 470 T HN 1.115 nan 8.240 nan 0.000 0.458 471 V N 3.908 123.731 119.914 -0.152 0.000 2.439 471 V HA 0.572 4.692 4.120 -0.000 0.000 0.282 471 V C -0.993 174.963 176.094 -0.230 0.000 1.039 471 V CA -0.512 61.742 62.300 -0.075 0.000 0.913 471 V CB 0.510 32.311 31.823 -0.037 0.000 0.983 471 V HN 0.798 nan 8.190 nan 0.000 0.460 472 Y N 2.102 122.393 120.300 -0.014 0.000 2.602 472 Y HA 0.532 5.082 4.550 -0.000 0.000 0.342 472 Y C 0.176 176.010 175.900 -0.111 0.000 1.029 472 Y CA -1.107 56.963 58.100 -0.051 0.000 1.080 472 Y CB 1.678 40.093 38.460 -0.075 0.000 1.284 472 Y HN 0.444 nan 8.280 nan 0.000 0.485 473 K N 0.587 120.928 120.400 -0.099 0.000 2.118 473 K HA 0.725 5.045 4.320 -0.000 0.000 0.267 473 K C -0.367 176.052 176.600 -0.302 0.000 0.991 473 K CA -0.368 55.610 56.287 -0.514 0.000 0.916 473 K CB 0.911 32.901 32.500 -0.849 0.000 1.041 473 K HN 0.940 nan 8.250 nan 0.000 0.455 474 G N 2.002 110.600 108.800 -0.337 0.000 2.680 474 G HA2 0.404 4.363 3.960 -0.000 0.000 0.290 474 G HA3 0.404 4.363 3.960 -0.000 0.000 0.290 474 G C -1.647 173.170 174.900 -0.139 0.000 1.355 474 G CA -0.609 44.386 45.100 -0.175 0.000 0.903 474 G HN 0.394 nan 8.290 nan 0.000 0.474 475 K N 0.088 120.448 120.400 -0.066 0.000 2.389 475 K HA 0.514 4.834 4.320 -0.000 0.000 0.261 475 K C -1.895 174.752 176.600 0.079 0.000 1.014 475 K CA -0.458 55.812 56.287 -0.028 0.000 0.920 475 K CB 1.103 33.570 32.500 -0.054 0.000 1.149 475 K HN 0.492 nan 8.250 nan 0.000 0.444 476 W N 4.198 125.413 121.300 -0.142 0.000 3.216 476 W HA 0.184 4.844 4.660 -0.000 0.000 0.335 476 W C -0.794 175.639 176.519 -0.142 0.000 1.077 476 W CA -0.436 56.783 57.345 -0.211 0.000 1.252 476 W CB 0.526 29.912 29.460 -0.124 0.000 1.312 476 W HN 0.827 nan 8.180 nan 0.000 0.446 477 H N 3.790 122.608 119.070 -0.420 0.000 2.484 477 H HA 0.024 4.580 4.556 -0.000 0.000 0.321 477 H C 0.905 176.136 175.328 -0.161 0.000 1.065 477 H CA 2.262 58.076 56.048 -0.389 0.000 1.118 477 H CB -1.152 28.206 29.762 -0.673 0.000 1.511 477 H HN 1.204 nan 8.280 nan 0.000 0.403 478 G N -0.959 107.825 108.800 -0.025 0.000 2.384 478 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.204 478 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.204 478 G C -1.465 173.458 174.900 0.037 0.000 1.237 478 G CA -0.434 44.680 45.100 0.022 0.000 1.060 478 G HN 0.259 nan 8.290 nan 0.000 0.514 479 D N 0.914 121.352 120.400 0.063 0.000 2.198 479 D HA 0.569 5.209 4.640 -0.000 0.000 0.245 479 D C 0.717 177.084 176.300 0.110 0.000 1.079 479 D CA 0.521 54.534 54.000 0.022 0.000 0.854 479 D CB 1.681 42.496 40.800 0.025 0.000 1.148 479 D HN 1.216 nan 8.370 nan 0.000 0.456 480 V N -1.506 118.433 119.914 0.042 0.000 3.102 480 V HA 0.949 5.068 4.120 -0.000 0.000 0.312 480 V C -0.624 175.511 176.094 0.070 0.000 1.135 480 V CA -1.149 61.226 62.300 0.125 0.000 1.022 480 V CB 1.665 33.569 31.823 0.135 0.000 1.056 480 V HN 0.552 nan 8.190 nan 0.000 0.436 481 A N 1.336 124.291 122.820 0.224 0.000 2.312 481 A HA 0.916 5.235 4.320 -0.000 0.000 0.328 481 A C -0.657 176.982 177.584 0.091 0.000 1.158 481 A CA -0.710 51.465 52.037 0.229 0.000 0.821 481 A CB 1.574 20.777 19.000 0.339 0.000 1.170 481 A HN 1.497 nan 8.150 nan 0.000 0.490 482 V N 1.930 121.889 119.914 0.075 0.000 2.577 482 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 482 V C -0.115 176.023 176.094 0.074 0.000 1.042 482 V CA -0.686 61.640 62.300 0.043 0.000 0.872 482 V CB 1.852 33.675 31.823 -0.000 0.000 0.998 482 V HN 0.887 nan 8.190 nan 0.000 0.423 483 K N 6.151 126.572 120.400 0.035 0.000 2.356 483 K HA 0.462 4.782 4.320 -0.000 0.000 0.243 483 K C -0.181 176.391 176.600 -0.046 0.000 1.072 483 K CA -0.524 55.758 56.287 -0.008 0.000 1.014 483 K CB 0.501 32.963 32.500 -0.064 0.000 1.523 483 K HN 0.698 nan 8.250 nan 0.000 0.455 484 M N 4.956 124.553 119.600 -0.004 0.000 2.268 484 M HA 0.093 4.573 4.480 -0.000 0.000 0.349 484 M C 0.195 176.423 176.300 -0.119 0.000 1.485 484 M CA 0.173 55.442 55.300 -0.052 0.000 1.094 484 M CB -0.128 32.468 32.600 -0.006 0.000 1.843 484 M HN 0.244 nan 8.290 nan 0.000 0.460 485 L N 3.301 124.407 121.223 -0.194 0.000 2.485 485 L HA 0.012 4.352 4.340 -0.000 0.000 0.275 485 L C 1.450 178.250 176.870 -0.117 0.000 1.207 485 L CA 0.127 54.830 54.840 -0.229 0.000 0.855 485 L CB 0.007 41.917 42.059 -0.249 0.000 1.114 485 L HN 0.796 nan 8.230 nan 0.000 0.485 486 N N 2.789 121.443 118.700 -0.077 0.000 2.991 486 N HA 0.049 4.789 4.740 -0.000 0.000 0.324 486 N C -1.317 174.184 175.510 -0.014 0.000 1.208 486 N CA 0.118 53.157 53.050 -0.019 0.000 1.190 486 N CB -0.119 38.379 38.487 0.019 0.000 1.443 486 N HN 0.313 nan 8.380 nan 0.000 0.542 487 V N 0.631 120.521 119.914 -0.041 0.000 2.871 487 V HA 0.042 4.162 4.120 -0.000 0.000 0.283 487 V C 0.682 176.736 176.094 -0.067 0.000 1.422 487 V CA -0.662 61.611 62.300 -0.045 0.000 0.943 487 V CB 1.612 33.403 31.823 -0.054 0.000 1.125 487 V HN 0.426 nan 8.190 nan 0.000 0.440 488 T N 0.466 114.990 114.554 -0.050 0.000 3.038 488 T HA 0.480 4.830 4.350 -0.000 0.000 0.244 488 T C 0.779 175.448 174.700 -0.051 0.000 1.016 488 T CA 0.674 62.743 62.100 -0.051 0.000 1.098 488 T CB 0.598 69.445 68.868 -0.035 0.000 0.954 488 T HN 1.064 nan 8.240 nan 0.000 0.469 489 A N 3.128 125.924 122.820 -0.040 0.000 2.286 489 A HA 0.651 4.971 4.320 -0.000 0.000 0.286 489 A C -2.438 175.125 177.584 -0.036 0.000 1.097 489 A CA -1.758 50.260 52.037 -0.032 0.000 0.821 489 A CB -0.042 18.946 19.000 -0.019 0.000 1.076 489 A HN 0.261 nan 8.150 nan 0.000 0.490 490 P HA 0.187 nan 4.420 nan 0.000 0.279 490 P C -0.251 177.048 177.300 -0.000 0.000 1.318 490 P CA 0.183 63.276 63.100 -0.012 0.000 0.819 490 P CB 0.345 32.043 31.700 -0.003 0.000 0.927 491 T N 0.584 115.141 114.554 0.004 0.000 3.350 491 T HA 0.284 4.633 4.350 -0.000 0.000 0.246 491 T C -2.250 172.463 174.700 0.022 0.000 1.284 491 T CA -2.507 59.599 62.100 0.010 0.000 1.329 491 T CB -0.536 68.336 68.868 0.006 0.000 1.033 491 T HN 0.097 nan 8.240 nan 0.000 0.632 492 P HA 0.031 nan 4.420 nan 0.000 0.235 492 P C 0.223 177.541 177.300 0.030 0.000 1.068 492 P CA 0.932 64.051 63.100 0.032 0.000 0.934 492 P CB 0.134 31.850 31.700 0.026 0.000 0.863 493 Q N 0.909 120.731 119.800 0.037 0.000 7.952 493 Q HA -0.075 4.265 4.340 -0.000 0.000 0.369 493 Q C 1.199 177.224 176.000 0.042 0.000 0.943 493 Q CA 0.634 56.457 55.803 0.033 0.000 0.540 493 Q CB -1.465 27.287 28.738 0.023 0.000 0.156 493 Q HN 0.391 nan 8.270 nan 0.000 0.899 494 Q N 0.351 120.179 119.800 0.047 0.000 2.356 494 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 494 Q C 1.697 177.761 176.000 0.106 0.000 0.901 494 Q CA 0.532 56.375 55.803 0.066 0.000 0.938 494 Q CB 0.562 29.330 28.738 0.050 0.000 1.081 494 Q HN 0.304 nan 8.270 nan 0.000 0.517 495 L N 0.288 121.569 121.223 0.097 0.000 2.131 495 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 495 L C 2.217 179.196 176.870 0.181 0.000 1.087 495 L CA 1.659 56.589 54.840 0.150 0.000 0.767 495 L CB -0.263 41.860 42.059 0.105 0.000 0.917 495 L HN 0.003 nan 8.230 nan 0.000 0.441 496 Q N 0.516 120.380 119.800 0.106 0.000 1.990 496 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 496 Q C 2.299 178.333 176.000 0.057 0.000 0.980 496 Q CA 2.348 58.192 55.803 0.069 0.000 0.832 496 Q CB -0.769 27.994 28.738 0.042 0.000 0.897 496 Q HN 0.597 nan 8.270 nan 0.000 0.427 497 A N 0.007 122.864 122.820 0.062 0.000 1.985 497 A HA -0.266 4.054 4.320 -0.000 0.000 0.223 497 A C 2.031 179.665 177.584 0.084 0.000 1.189 497 A CA 2.026 54.095 52.037 0.053 0.000 0.658 497 A CB -1.198 17.839 19.000 0.061 0.000 0.820 497 A HN 0.596 nan 8.150 nan 0.000 0.464 498 F N 0.201 120.146 119.950 -0.008 0.000 2.074 498 F HA -0.029 4.498 4.527 -0.000 0.000 0.293 498 F C 2.050 177.800 175.800 -0.083 0.000 1.116 498 F CA 2.050 60.045 58.000 -0.008 0.000 1.212 498 F CB -0.471 38.537 39.000 0.014 0.000 0.998 498 F HN 0.120 nan 8.300 nan 0.000 0.471 499 K N 0.306 120.537 120.400 -0.282 0.000 2.281 499 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 499 K C 1.559 177.945 176.600 -0.358 0.000 1.046 499 K CA 1.620 57.633 56.287 -0.458 0.000 0.938 499 K CB -0.327 32.079 32.500 -0.157 0.000 0.737 499 K HN 0.464 nan 8.250 nan 0.000 0.458 500 N N 0.380 118.946 118.700 -0.224 0.000 2.135 500 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 500 N C 1.206 176.583 175.510 -0.222 0.000 1.027 500 N CA 0.734 53.680 53.050 -0.174 0.000 0.849 500 N CB 0.067 38.495 38.487 -0.098 0.000 1.002 500 N HN 0.037 nan 8.380 nan 0.000 0.425 501 E N 0.502 120.558 120.200 -0.239 0.000 2.331 501 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 501 E C 1.743 178.105 176.600 -0.396 0.000 1.008 501 E CA 0.376 56.626 56.400 -0.250 0.000 0.843 501 E CB -0.162 29.455 29.700 -0.139 0.000 0.761 501 E HN 0.250 nan 8.360 nan 0.000 0.507 502 V N 0.059 119.645 119.914 -0.547 0.000 2.374 502 V HA -0.022 4.098 4.120 -0.000 0.000 0.241 502 V C 2.297 178.060 176.094 -0.552 0.000 1.034 502 V CA 1.499 63.384 62.300 -0.692 0.000 1.037 502 V CB -0.742 30.534 31.823 -0.913 0.000 0.682 502 V HN 0.314 nan 8.190 nan 0.000 0.463 503 G N 0.209 108.791 108.800 -0.363 0.000 2.597 503 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.222 503 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.222 503 G C 1.610 176.385 174.900 -0.210 0.000 1.135 503 G CA 1.740 46.709 45.100 -0.217 0.000 0.759 503 G HN 0.397 nan 8.290 nan 0.000 0.595 504 V N 0.501 120.280 119.914 -0.225 0.000 2.488 504 V HA 0.022 4.142 4.120 -0.000 0.000 0.246 504 V C 2.841 178.832 176.094 -0.172 0.000 1.046 504 V CA 1.032 63.247 62.300 -0.141 0.000 1.053 504 V CB -0.228 31.539 31.823 -0.094 0.000 0.679 504 V HN 0.341 nan 8.190 nan 0.000 0.458 505 L N 0.669 121.651 121.223 -0.402 0.000 2.083 505 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 505 L C 2.371 178.925 176.870 -0.527 0.000 1.083 505 L CA 1.698 56.205 54.840 -0.555 0.000 0.752 505 L CB -0.433 41.022 42.059 -1.008 0.000 0.899 505 L HN 0.465 nan 8.230 nan 0.000 0.433 506 R N 0.157 120.290 120.500 -0.612 0.000 2.547 506 R HA 0.019 4.359 4.340 -0.000 0.000 0.258 506 R C 0.597 176.834 176.300 -0.106 0.000 1.115 506 R CA 0.263 56.139 56.100 -0.373 0.000 1.152 506 R CB -0.211 29.885 30.300 -0.340 0.000 1.221 506 R HN 0.176 nan 8.270 nan 0.000 0.539 507 K N 0.771 121.148 120.400 -0.038 0.000 2.537 507 K HA 0.070 4.390 4.320 -0.000 0.000 0.206 507 K C -0.448 176.265 176.600 0.189 0.000 1.041 507 K CA 0.030 56.358 56.287 0.067 0.000 1.090 507 K CB 1.536 34.066 32.500 0.049 0.000 0.833 507 K HN 0.312 nan 8.250 nan 0.000 0.493 508 T N -1.210 113.446 114.554 0.171 0.000 3.141 508 T HA 0.381 4.731 4.350 -0.000 0.000 0.377 508 T C -0.375 174.377 174.700 0.087 0.000 1.258 508 T CA -0.870 61.374 62.100 0.240 0.000 1.263 508 T CB 0.360 69.397 68.868 0.282 0.000 1.066 508 T HN -0.004 nan 8.240 nan 0.000 0.546 509 R N 2.916 123.433 120.500 0.029 0.000 2.332 509 R HA 0.439 4.779 4.340 -0.000 0.000 0.306 509 R C -0.747 175.404 176.300 -0.248 0.000 1.117 509 R CA -0.707 55.367 56.100 -0.044 0.000 1.108 509 R CB 0.409 30.733 30.300 0.040 0.000 1.126 509 R HN 0.627 nan 8.270 nan 0.000 0.548 510 H N 1.402 120.244 119.070 -0.381 0.000 3.038 510 H HA 0.039 4.595 4.556 -0.000 0.000 0.362 510 H C 0.146 175.359 175.328 -0.191 0.000 1.167 510 H CA -0.501 55.293 56.048 -0.423 0.000 1.197 510 H CB 2.265 31.524 29.762 -0.837 0.000 1.840 510 H HN 0.223 nan 8.280 nan 0.000 0.540 511 V N 3.926 123.752 119.914 -0.146 0.000 2.720 511 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 511 V C 0.377 176.564 176.094 0.155 0.000 1.082 511 V CA 2.450 64.754 62.300 0.007 0.000 1.101 511 V CB -0.434 31.342 31.823 -0.078 0.000 0.693 511 V HN 0.684 nan 8.190 nan 0.000 0.479 512 N N -0.209 118.689 118.700 0.330 0.000 2.214 512 N HA 0.343 5.083 4.740 -0.000 0.000 0.214 512 N C -0.432 175.126 175.510 0.081 0.000 1.132 512 N CA -0.181 52.968 53.050 0.165 0.000 0.856 512 N CB 0.579 39.137 38.487 0.119 0.000 1.020 512 N HN 0.336 nan 8.380 nan 0.000 0.509 513 I N 1.773 122.399 120.570 0.094 0.000 2.389 513 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 513 I C -0.124 176.094 176.117 0.169 0.000 0.999 513 I CA -0.996 60.372 61.300 0.113 0.000 1.129 513 I CB 1.395 39.429 38.000 0.057 0.000 1.288 513 I HN -0.011 nan 8.210 nan 0.000 0.444 514 L N 6.873 128.230 121.223 0.224 0.000 2.615 514 L HA -0.040 4.300 4.340 -0.000 0.000 0.284 514 L C -0.210 176.757 176.870 0.160 0.000 1.237 514 L CA 0.303 55.255 54.840 0.186 0.000 0.905 514 L CB 0.192 42.381 42.059 0.217 0.000 1.149 514 L HN 0.491 nan 8.230 nan 0.000 0.499 515 L N 6.832 128.125 121.223 0.117 0.000 2.342 515 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 515 L C -0.366 176.573 176.870 0.115 0.000 1.095 515 L CA 0.197 55.102 54.840 0.109 0.000 0.843 515 L CB -0.364 41.743 42.059 0.079 0.000 1.201 515 L HN 0.552 nan 8.230 nan 0.000 0.445 516 F N 5.940 125.869 119.950 -0.036 0.000 2.628 516 F HA 0.072 4.599 4.527 -0.000 0.000 0.362 516 F C 0.923 176.656 175.800 -0.112 0.000 1.148 516 F CA 0.849 58.795 58.000 -0.090 0.000 1.352 516 F CB 0.572 39.475 39.000 -0.161 0.000 1.081 516 F HN 0.691 nan 8.300 nan 0.000 0.605 517 M N 2.554 121.516 119.600 -1.064 0.000 1.869 517 M HA 0.279 4.759 4.480 -0.000 0.000 0.287 517 M C 0.329 176.269 176.300 -0.601 0.000 1.017 517 M CA 0.477 55.441 55.300 -0.560 0.000 1.077 517 M CB 1.214 33.737 32.600 -0.128 0.000 1.989 517 M HN 0.747 nan 8.290 nan 0.000 0.694 518 G N 0.259 108.495 108.800 -0.940 0.000 2.428 518 G HA2 0.489 4.449 3.960 -0.000 0.000 0.304 518 G HA3 0.489 4.449 3.960 -0.000 0.000 0.304 518 G C -2.431 172.420 174.900 -0.082 0.000 1.303 518 G CA -0.527 44.306 45.100 -0.444 0.000 0.825 518 G HN 0.262 nan 8.290 nan 0.000 0.484 519 Y N -1.526 118.745 120.300 -0.047 0.000 2.480 519 Y HA 0.827 5.377 4.550 -0.000 0.000 0.329 519 Y C -0.372 175.564 175.900 0.059 0.000 1.127 519 Y CA -0.972 57.191 58.100 0.105 0.000 1.037 519 Y CB 1.211 39.851 38.460 0.301 0.000 1.320 519 Y HN 0.689 nan 8.280 nan 0.000 0.446 520 S N 1.017 116.737 115.700 0.032 0.000 2.681 520 S HA 0.680 5.149 4.470 -0.000 0.000 0.270 520 S C 0.257 174.891 174.600 0.057 0.000 1.209 520 S CA 0.244 58.396 58.200 -0.080 0.000 0.988 520 S CB 1.383 64.526 63.200 -0.094 0.000 1.006 520 S HN 0.891 nan 8.310 nan 0.000 0.558 521 T N 0.440 114.985 114.554 -0.015 0.000 3.123 521 T HA 0.248 4.598 4.350 -0.000 0.000 0.259 521 T C 1.336 176.016 174.700 -0.033 0.000 0.871 521 T CA -0.199 61.912 62.100 0.018 0.000 0.857 521 T CB 0.095 69.019 68.868 0.092 0.000 1.267 521 T HN 0.345 nan 8.240 nan 0.000 0.556 522 K N 0.932 121.303 120.400 -0.048 0.000 2.190 522 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 522 K C -1.625 174.938 176.600 -0.062 0.000 1.045 522 K CA 0.429 56.687 56.287 -0.048 0.000 0.976 522 K CB -0.110 32.365 32.500 -0.042 0.000 0.849 522 K HN 0.186 nan 8.250 nan 0.000 0.468 523 P HA 0.130 nan 4.420 nan 0.000 0.214 523 P C -1.237 176.004 177.300 -0.099 0.000 1.826 523 P CA 0.202 63.250 63.100 -0.086 0.000 0.977 523 P CB 0.154 31.797 31.700 -0.096 0.000 1.930 524 Q N -0.199 119.545 119.800 -0.094 0.000 3.236 524 Q HA -0.107 4.233 4.340 -0.000 0.000 0.025 524 Q C -0.728 175.193 176.000 -0.133 0.000 1.711 524 Q CA -0.119 55.618 55.803 -0.111 0.000 0.240 524 Q CB -0.230 28.442 28.738 -0.109 0.000 0.585 524 Q HN 0.346 nan 8.270 nan 0.000 0.322 525 L N 1.594 122.699 121.223 -0.198 0.000 2.456 525 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 525 L C 0.442 177.176 176.870 -0.226 0.000 1.189 525 L CA 0.723 55.365 54.840 -0.329 0.000 0.846 525 L CB 0.444 42.117 42.059 -0.644 0.000 1.111 525 L HN 0.721 nan 8.230 nan 0.000 0.475 526 A N 4.124 126.896 122.820 -0.079 0.000 2.594 526 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 526 A C -1.243 176.482 177.584 0.235 0.000 1.061 526 A CA -0.598 51.456 52.037 0.028 0.000 0.689 526 A CB 1.384 20.374 19.000 -0.016 0.000 1.280 526 A HN 0.372 nan 8.150 nan 0.000 0.406 527 I N 1.638 122.312 120.570 0.173 0.000 2.392 527 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 527 I C -0.131 176.059 176.117 0.121 0.000 0.985 527 I CA -0.825 60.610 61.300 0.225 0.000 1.221 527 I CB 1.174 39.265 38.000 0.152 0.000 1.366 527 I HN 0.329 nan 8.210 nan 0.000 0.467 528 V N 5.338 125.303 119.914 0.085 0.000 2.459 528 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 528 V C 0.264 176.334 176.094 -0.039 0.000 1.029 528 V CA -0.470 61.807 62.300 -0.039 0.000 0.874 528 V CB 1.882 33.588 31.823 -0.194 0.000 0.985 528 V HN 0.953 nan 8.190 nan 0.000 0.438 529 T N 0.844 115.411 114.554 0.021 0.000 2.865 529 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 529 T C -0.351 174.403 174.700 0.089 0.000 1.119 529 T CA -0.807 61.319 62.100 0.043 0.000 1.007 529 T CB 1.775 70.680 68.868 0.063 0.000 1.225 529 T HN 0.868 nan 8.240 nan 0.000 0.515 530 Q N 1.117 120.970 119.800 0.087 0.000 2.380 530 Q HA -0.060 4.279 4.340 -0.000 0.000 0.338 530 Q C -0.607 175.472 176.000 0.132 0.000 1.193 530 Q CA -0.312 55.555 55.803 0.107 0.000 1.023 530 Q CB 0.582 29.354 28.738 0.058 0.000 1.252 530 Q HN 0.786 nan 8.270 nan 0.000 0.422 531 W N 2.509 123.750 121.300 -0.098 0.000 2.449 531 W HA 0.486 5.147 4.660 0.000 0.000 0.331 531 W C -1.500 174.853 176.519 -0.277 0.000 1.119 531 W CA -1.133 56.122 57.345 -0.150 0.000 1.240 531 W CB 1.576 30.986 29.460 -0.082 0.000 1.251 531 W HN 0.683 nan 8.180 nan 0.000 0.576 532 C N 5.214 123.796 119.300 -1.195 0.000 2.417 532 C HA 0.390 4.850 4.460 -0.000 0.000 0.324 532 C C 0.163 174.541 174.990 -1.020 0.000 1.240 532 C CA -0.597 57.806 59.018 -1.024 0.000 1.632 532 C CB 1.347 28.642 27.740 -0.741 0.000 2.241 532 C HN 0.545 nan 8.230 nan 0.000 0.499 533 E N 1.236 121.161 120.200 -0.459 0.000 2.254 533 E HA 0.602 4.952 4.350 -0.000 0.000 0.261 533 E C 0.674 177.250 176.600 -0.040 0.000 1.051 533 E CA 0.133 56.450 56.400 -0.139 0.000 0.902 533 E CB 1.015 30.792 29.700 0.127 0.000 1.168 533 E HN 1.078 nan 8.360 nan 0.000 0.423 534 G N 1.202 110.012 108.800 0.017 0.000 2.598 534 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.269 534 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.269 534 G C -0.035 174.835 174.900 -0.049 0.000 1.289 534 G CA 0.195 45.322 45.100 0.045 0.000 0.926 534 G HN 0.870 nan 8.290 nan 0.000 0.567 535 S N -1.325 114.333 115.700 -0.069 0.000 2.751 535 S HA 0.849 5.318 4.470 -0.000 0.000 0.310 535 S C 0.455 175.013 174.600 -0.070 0.000 1.128 535 S CA 0.552 58.658 58.200 -0.158 0.000 0.931 535 S CB 1.453 64.451 63.200 -0.337 0.000 1.177 535 S HN 2.374 nan 8.310 nan 0.000 0.530 536 S N 0.181 115.894 115.700 0.022 0.000 2.587 536 S HA 0.191 4.660 4.470 -0.000 0.000 0.260 536 S C 0.926 175.562 174.600 0.061 0.000 1.353 536 S CA -0.556 57.700 58.200 0.094 0.000 0.995 536 S CB -0.057 63.217 63.200 0.123 0.000 0.912 536 S HN 0.867 nan 8.310 nan 0.000 0.568 537 L N 0.315 121.594 121.223 0.094 0.000 2.376 537 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 537 L C 1.855 178.798 176.870 0.121 0.000 1.133 537 L CA 1.402 56.337 54.840 0.158 0.000 0.816 537 L CB -1.187 40.949 42.059 0.128 0.000 0.933 537 L HN 0.837 nan 8.230 nan 0.000 0.449 538 Y N -1.127 119.198 120.300 0.042 0.000 2.184 538 Y HA -0.245 4.304 4.550 -0.000 0.000 0.290 538 Y C 2.840 178.786 175.900 0.077 0.000 1.129 538 Y CA 2.066 60.244 58.100 0.130 0.000 1.144 538 Y CB -0.307 38.258 38.460 0.175 0.000 0.995 538 Y HN 0.346 nan 8.280 nan 0.000 0.513 539 H N -0.790 118.349 119.070 0.114 0.000 2.319 539 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 539 H C 1.972 177.224 175.328 -0.128 0.000 1.092 539 H CA 2.520 58.563 56.048 -0.009 0.000 1.302 539 H CB -0.305 29.421 29.762 -0.059 0.000 1.373 539 H HN 0.577 nan 8.280 nan 0.000 0.497 540 H N -0.732 118.321 119.070 -0.028 0.000 2.293 540 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 540 H C 2.380 177.409 175.328 -0.498 0.000 1.082 540 H CA 1.021 56.925 56.048 -0.240 0.000 1.308 540 H CB 0.259 29.920 29.762 -0.170 0.000 1.375 540 H HN 0.161 nan 8.280 nan 0.000 0.495 541 L N -0.045 120.912 121.223 -0.443 0.000 2.083 541 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 541 L C 1.860 178.308 176.870 -0.703 0.000 1.083 541 L CA 1.805 56.218 54.840 -0.712 0.000 0.752 541 L CB -0.721 40.725 42.059 -1.020 0.000 0.899 541 L HN 0.503 nan 8.230 nan 0.000 0.433 542 H N -2.089 116.772 119.070 -0.348 0.000 2.274 542 H HA 0.375 4.930 4.556 -0.000 0.000 0.271 542 H C 1.491 176.638 175.328 -0.301 0.000 0.945 542 H CA 0.690 56.515 56.048 -0.372 0.000 1.200 542 H CB -0.219 29.153 29.762 -0.649 0.000 1.456 542 H HN 0.158 nan 8.280 nan 0.000 0.536 543 A N 0.403 123.067 122.820 -0.259 0.000 2.476 543 A HA 0.332 4.652 4.320 -0.000 0.000 0.263 543 A C 1.443 178.744 177.584 -0.471 0.000 1.342 543 A CA 0.744 52.590 52.037 -0.317 0.000 0.926 543 A CB 0.019 18.854 19.000 -0.276 0.000 1.019 543 A HN 0.287 nan 8.150 nan 0.000 0.515 544 S N -0.845 114.645 115.700 -0.352 0.000 2.874 544 S HA 0.165 4.635 4.470 -0.000 0.000 0.271 544 S C 0.015 174.535 174.600 -0.132 0.000 1.061 544 S CA 0.634 58.699 58.200 -0.225 0.000 1.029 544 S CB 0.109 63.204 63.200 -0.175 0.000 0.925 544 S HN 0.543 nan 8.310 nan 0.000 0.459 545 E N 1.469 121.562 120.200 -0.179 0.000 2.513 545 E HA -0.124 4.226 4.350 -0.000 0.000 0.257 545 E C -0.676 175.844 176.600 -0.135 0.000 1.098 545 E CA 0.871 57.177 56.400 -0.157 0.000 0.752 545 E CB -2.562 27.078 29.700 -0.100 0.000 1.324 545 E HN 0.370 nan 8.360 nan 0.000 0.403 546 T N 1.384 115.833 114.554 -0.176 0.000 2.750 546 T HA 0.082 4.432 4.350 -0.000 0.000 0.286 546 T C 0.456 175.052 174.700 -0.174 0.000 0.911 546 T CA -0.302 61.727 62.100 -0.118 0.000 1.130 546 T CB 0.431 69.258 68.868 -0.068 0.000 0.873 546 T HN 0.123 nan 8.240 nan 0.000 0.536 547 K N 3.382 123.752 120.400 -0.050 0.000 2.473 547 K HA 0.058 4.378 4.320 -0.000 0.000 0.277 547 K C -0.348 176.337 176.600 0.143 0.000 1.052 547 K CA 0.623 56.904 56.287 -0.009 0.000 1.114 547 K CB 0.118 32.626 32.500 0.014 0.000 0.869 547 K HN 0.570 nan 8.250 nan 0.000 0.481 548 F N 2.927 122.835 119.950 -0.069 0.000 2.420 548 F HA 0.136 4.662 4.527 -0.001 0.000 0.342 548 F C 1.223 176.988 175.800 -0.058 0.000 1.113 548 F CA -1.232 56.723 58.000 -0.076 0.000 1.059 548 F CB 1.226 40.170 39.000 -0.093 0.000 1.128 548 F HN 0.433 nan 8.300 nan 0.000 0.475 549 E N 2.220 122.486 120.200 0.111 0.000 2.458 549 E HA -0.123 4.227 4.350 -0.000 0.000 0.264 549 E C 0.864 177.485 176.600 0.036 0.000 1.097 549 E CA -0.205 56.218 56.400 0.039 0.000 0.973 549 E CB 0.564 30.262 29.700 -0.004 0.000 0.963 549 E HN 0.604 nan 8.360 nan 0.000 0.451 550 M N 2.922 122.532 119.600 0.016 0.000 2.108 550 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 550 M C 1.955 178.257 176.300 0.003 0.000 1.066 550 M CA 1.891 57.197 55.300 0.010 0.000 1.107 550 M CB -0.629 31.971 32.600 -0.001 0.000 1.356 550 M HN 0.478 nan 8.290 nan 0.000 0.406 551 K N -0.942 119.452 120.400 -0.009 0.000 2.209 551 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 551 K C 2.041 178.623 176.600 -0.030 0.000 1.048 551 K CA 1.724 58.001 56.287 -0.017 0.000 0.940 551 K CB -0.459 32.028 32.500 -0.022 0.000 0.729 551 K HN 0.262 nan 8.250 nan 0.000 0.451 552 K N 0.814 121.181 120.400 -0.055 0.000 2.076 552 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 552 K C 2.046 178.616 176.600 -0.051 0.000 1.051 552 K CA 0.406 56.630 56.287 -0.105 0.000 0.949 552 K CB -0.085 32.265 32.500 -0.251 0.000 0.726 552 K HN 0.002 nan 8.250 nan 0.000 0.443 553 L N 1.256 122.485 121.223 0.011 0.000 2.034 553 L HA -0.220 4.120 4.340 -0.000 0.000 0.217 553 L C 2.133 179.029 176.870 0.044 0.000 1.077 553 L CA 1.756 56.630 54.840 0.058 0.000 0.769 553 L CB -0.882 41.210 42.059 0.054 0.000 0.890 553 L HN 0.270 nan 8.230 nan 0.000 0.435 554 I N -0.858 119.731 120.570 0.031 0.000 2.202 554 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 554 I C 2.292 178.443 176.117 0.057 0.000 1.091 554 I CA 1.281 62.608 61.300 0.046 0.000 1.368 554 I CB -0.477 37.543 38.000 0.033 0.000 1.058 554 I HN 0.238 nan 8.210 nan 0.000 0.410 555 D N 1.471 121.888 120.400 0.029 0.000 2.126 555 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 555 D C 2.130 178.459 176.300 0.049 0.000 1.001 555 D CA 1.875 55.889 54.000 0.024 0.000 0.841 555 D CB -0.221 40.571 40.800 -0.014 0.000 0.949 555 D HN 0.348 nan 8.370 nan 0.000 0.446 556 I N 0.190 120.788 120.570 0.046 0.000 2.335 556 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 556 I C 2.429 178.623 176.117 0.128 0.000 1.129 556 I CA 1.025 62.370 61.300 0.075 0.000 1.402 556 I CB -0.255 37.793 38.000 0.080 0.000 1.069 556 I HN 0.085 nan 8.210 nan 0.000 0.424 557 A N 1.850 124.760 122.820 0.150 0.000 1.841 557 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 557 A C 2.327 180.096 177.584 0.308 0.000 1.195 557 A CA 1.862 54.064 52.037 0.275 0.000 0.611 557 A CB -0.665 18.481 19.000 0.243 0.000 0.835 557 A HN 0.492 nan 8.150 nan 0.000 0.443 558 R N -0.396 120.217 120.500 0.188 0.000 2.120 558 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 558 R C 2.059 178.409 176.300 0.084 0.000 1.123 558 R CA 1.763 57.935 56.100 0.121 0.000 0.975 558 R CB -0.599 29.752 30.300 0.084 0.000 0.866 558 R HN 0.599 nan 8.270 nan 0.000 0.446 559 Q N 0.322 120.175 119.800 0.089 0.000 2.124 559 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 559 Q C 1.706 177.738 176.000 0.053 0.000 0.977 559 Q CA 2.183 58.030 55.803 0.072 0.000 0.850 559 Q CB 0.034 28.815 28.738 0.071 0.000 0.901 559 Q HN 0.502 nan 8.270 nan 0.000 0.429 560 T N 0.257 114.871 114.554 0.101 0.000 2.821 560 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 560 T C 1.640 176.302 174.700 -0.062 0.000 1.046 560 T CA 1.137 63.292 62.100 0.092 0.000 1.139 560 T CB -0.073 68.969 68.868 0.290 0.000 0.871 560 T HN 0.314 nan 8.240 nan 0.000 0.454 561 A N 0.905 123.681 122.820 -0.074 0.000 2.169 561 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 561 A C 2.266 179.701 177.584 -0.247 0.000 1.153 561 A CA 0.413 52.283 52.037 -0.279 0.000 0.756 561 A CB -0.229 18.645 19.000 -0.210 0.000 0.813 561 A HN 0.321 nan 8.150 nan 0.000 0.471 562 R N -0.733 119.680 120.500 -0.146 0.000 2.100 562 R HA 0.001 4.341 4.340 -0.000 0.000 0.220 562 R C 2.373 178.441 176.300 -0.387 0.000 1.091 562 R CA 0.984 57.014 56.100 -0.116 0.000 0.986 562 R CB -0.369 29.968 30.300 0.060 0.000 0.888 562 R HN 0.485 nan 8.270 nan 0.000 0.444 563 G N 0.757 109.317 108.800 -0.399 0.000 2.414 563 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 563 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 563 G C 1.297 175.884 174.900 -0.522 0.000 1.188 563 G CA 0.462 45.252 45.100 -0.517 0.000 0.783 563 G HN 0.057 nan 8.290 nan 0.000 0.537 564 M N 0.999 120.221 119.600 -0.630 0.000 2.159 564 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 564 M C 1.934 177.547 176.300 -1.145 0.000 1.063 564 M CA 0.720 55.405 55.300 -1.025 0.000 1.110 564 M CB -0.801 30.806 32.600 -1.654 0.000 1.374 564 M HN 0.189 nan 8.290 nan 0.000 0.411 565 D N -1.338 118.568 120.400 -0.823 0.000 2.144 565 D HA -0.201 4.438 4.640 -0.000 0.000 0.200 565 D C 2.008 178.166 176.300 -0.237 0.000 0.978 565 D CA 0.977 54.726 54.000 -0.417 0.000 0.833 565 D CB -0.113 40.591 40.800 -0.161 0.000 0.961 565 D HN 0.459 nan 8.370 nan 0.000 0.470 566 Y N 0.968 121.058 120.300 -0.351 0.000 2.181 566 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 566 Y C 2.268 178.048 175.900 -0.200 0.000 1.146 566 Y CA 1.304 59.271 58.100 -0.220 0.000 1.164 566 Y CB -0.264 38.038 38.460 -0.265 0.000 0.982 566 Y HN -0.072 nan 8.280 nan 0.000 0.515 567 L N -0.790 120.353 121.223 -0.133 0.000 2.093 567 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 567 L C 2.415 179.261 176.870 -0.040 0.000 1.085 567 L CA 1.199 55.951 54.840 -0.147 0.000 0.755 567 L CB -0.688 41.200 42.059 -0.285 0.000 0.904 567 L HN 0.287 nan 8.230 nan 0.000 0.435 568 H N -0.291 118.690 119.070 -0.149 0.000 2.353 568 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 568 H C 2.270 177.454 175.328 -0.241 0.000 1.090 568 H CA 1.103 57.062 56.048 -0.149 0.000 1.327 568 H CB -0.534 29.110 29.762 -0.195 0.000 1.383 568 H HN 0.334 nan 8.280 nan 0.000 0.508 569 A N 1.643 124.377 122.820 -0.143 0.000 1.865 569 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 569 A C 1.995 179.441 177.584 -0.229 0.000 1.191 569 A CA 1.583 53.494 52.037 -0.209 0.000 0.623 569 A CB -0.192 18.656 19.000 -0.254 0.000 0.826 569 A HN 0.165 nan 8.150 nan 0.000 0.444 570 K N 0.135 120.342 120.400 -0.321 0.000 2.569 570 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 570 K C 0.517 177.081 176.600 -0.060 0.000 1.026 570 K CA 0.694 56.848 56.287 -0.223 0.000 1.093 570 K CB -0.283 32.033 32.500 -0.307 0.000 0.849 570 K HN 0.400 nan 8.250 nan 0.000 0.509 571 S N 0.231 115.934 115.700 0.005 0.000 3.476 571 S HA -0.162 4.308 4.470 -0.000 0.000 0.309 571 S C 0.198 174.956 174.600 0.263 0.000 1.222 571 S CA 0.291 58.602 58.200 0.185 0.000 0.922 571 S CB -1.316 61.968 63.200 0.140 0.000 1.023 571 S HN 0.357 nan 8.310 nan 0.000 0.591 572 I N 1.776 122.461 120.570 0.193 0.000 2.352 572 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 572 I C 0.415 176.669 176.117 0.229 0.000 1.036 572 I CA -0.192 61.195 61.300 0.144 0.000 1.336 572 I CB 0.821 38.846 38.000 0.041 0.000 1.407 572 I HN 0.160 nan 8.210 nan 0.000 0.497 573 I N 6.153 126.807 120.570 0.141 0.000 2.312 573 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 573 I C 1.510 177.712 176.117 0.142 0.000 1.031 573 I CA -0.216 61.167 61.300 0.139 0.000 1.293 573 I CB 0.717 38.681 38.000 -0.061 0.000 1.403 573 I HN 0.657 nan 8.210 nan 0.000 0.484 574 H N 7.442 126.560 119.070 0.079 0.000 2.293 574 H HA -0.061 4.495 4.556 0.000 0.000 0.300 574 H C 1.137 176.513 175.328 0.079 0.000 1.082 574 H CA 2.126 58.206 56.048 0.053 0.000 1.308 574 H CB 0.389 30.152 29.762 0.002 0.000 1.375 574 H HN 0.661 nan 8.280 nan 0.000 0.495 575 R N -0.937 119.757 120.500 0.323 0.000 3.296 575 R HA -0.128 4.212 4.340 -0.000 0.000 0.488 575 R C -0.566 175.893 176.300 0.265 0.000 0.695 575 R CA 0.997 57.200 56.100 0.172 0.000 1.396 575 R CB -1.283 28.892 30.300 -0.208 0.000 2.084 575 R HN 0.417 nan 8.270 nan 0.000 0.427 576 D N 0.251 120.900 120.400 0.415 0.000 3.937 576 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 576 D C -1.320 175.139 176.300 0.265 0.000 1.434 576 D CA -0.311 53.857 54.000 0.281 0.000 0.834 576 D CB -0.029 40.866 40.800 0.158 0.000 1.395 576 D HN 0.063 nan 8.370 nan 0.000 0.778 577 L N 2.564 123.819 121.223 0.053 0.000 2.325 577 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 577 L C -0.296 176.420 176.870 -0.258 0.000 1.089 577 L CA 0.561 55.205 54.840 -0.325 0.000 0.836 577 L CB -0.023 41.790 42.059 -0.410 0.000 1.184 577 L HN 0.150 nan 8.230 nan 0.000 0.444 578 K N 1.102 121.256 120.400 -0.410 0.000 2.522 578 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 578 K C 0.751 177.098 176.600 -0.421 0.000 1.006 578 K CA -0.228 55.590 56.287 -0.781 0.000 0.890 578 K CB 1.052 32.504 32.500 -1.746 0.000 1.475 578 K HN 0.273 nan 8.250 nan 0.000 0.441 579 S N 0.155 115.723 115.700 -0.218 0.000 2.420 579 S HA -0.260 4.209 4.470 -0.000 0.000 0.237 579 S C 1.208 175.780 174.600 -0.047 0.000 1.023 579 S CA 1.872 60.099 58.200 0.044 0.000 0.991 579 S CB -0.848 62.565 63.200 0.356 0.000 0.792 579 S HN 0.683 nan 8.310 nan 0.000 0.488 580 N N 2.127 120.709 118.700 -0.198 0.000 2.309 580 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 580 N C 0.331 175.603 175.510 -0.396 0.000 1.018 580 N CA 1.020 53.925 53.050 -0.242 0.000 0.876 580 N CB -0.111 38.174 38.487 -0.337 0.000 0.972 580 N HN 0.427 nan 8.380 nan 0.000 0.434 581 N N 0.501 118.943 118.700 -0.430 0.000 2.453 581 N HA 0.207 4.947 4.740 -0.000 0.000 0.270 581 N C -0.951 174.210 175.510 -0.581 0.000 1.195 581 N CA 0.173 52.892 53.050 -0.551 0.000 0.902 581 N CB 0.921 39.321 38.487 -0.145 0.000 1.186 581 N HN 0.181 nan 8.380 nan 0.000 0.510 582 I N 1.131 121.335 120.570 -0.610 0.000 2.466 582 I HA 0.300 4.470 4.170 -0.000 0.000 0.279 582 I C -0.783 175.107 176.117 -0.379 0.000 1.033 582 I CA -0.563 60.536 61.300 -0.335 0.000 1.123 582 I CB 0.674 38.606 38.000 -0.113 0.000 1.237 582 I HN -0.133 nan 8.210 nan 0.000 0.460 583 F N 6.209 126.186 119.950 0.046 0.000 2.396 583 F HA 0.375 4.902 4.527 0.000 0.000 0.343 583 F C -0.052 175.785 175.800 0.060 0.000 1.104 583 F CA -0.798 57.211 58.000 0.015 0.000 1.161 583 F CB 0.791 39.757 39.000 -0.056 0.000 1.146 583 F HN 0.157 nan 8.300 nan 0.000 0.522 584 L N 3.589 124.966 121.223 0.257 0.000 2.259 584 L HA 0.200 4.540 4.340 -0.000 0.000 0.288 584 L C 0.090 177.104 176.870 0.240 0.000 1.051 584 L CA -0.300 54.686 54.840 0.244 0.000 0.824 584 L CB 0.130 42.369 42.059 0.301 0.000 1.206 584 L HN 0.553 nan 8.230 nan 0.000 0.429 585 H N 5.189 124.313 119.070 0.089 0.000 3.091 585 H HA 0.004 4.560 4.556 -0.000 0.000 0.289 585 H C 0.242 175.595 175.328 0.043 0.000 0.995 585 H CA 0.421 56.491 56.048 0.036 0.000 1.461 585 H CB 0.406 30.184 29.762 0.027 0.000 1.510 585 H HN 0.786 nan 8.280 nan 0.000 0.546 586 E N 3.328 123.679 120.200 0.252 0.000 2.883 586 E HA -0.349 4.001 4.350 -0.000 0.000 0.271 586 E C -0.631 176.012 176.600 0.071 0.000 1.049 586 E CA 0.648 57.107 56.400 0.099 0.000 0.817 586 E CB -1.522 28.144 29.700 -0.057 0.000 1.407 586 E HN 0.961 nan 8.360 nan 0.000 0.434 587 D N -0.898 119.581 120.400 0.132 0.000 2.870 587 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 587 D C 0.259 176.525 176.300 -0.057 0.000 1.147 587 D CA 1.321 55.360 54.000 0.066 0.000 0.757 587 D CB -1.171 39.637 40.800 0.013 0.000 1.091 587 D HN 0.476 nan 8.370 nan 0.000 0.429 588 N N -1.050 117.644 118.700 -0.009 0.000 2.354 588 N HA 0.013 4.753 4.740 -0.000 0.000 0.253 588 N C -0.290 175.220 175.510 -0.000 0.000 1.096 588 N CA 0.760 53.783 53.050 -0.045 0.000 0.820 588 N CB 0.726 39.178 38.487 -0.058 0.000 1.610 588 N HN 0.057 nan 8.380 nan 0.000 0.501 589 T N 1.285 115.872 114.554 0.055 0.000 2.833 589 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 589 T C -0.151 174.628 174.700 0.131 0.000 1.015 589 T CA -0.458 61.691 62.100 0.081 0.000 0.963 589 T CB 2.358 71.271 68.868 0.075 0.000 0.955 589 T HN -0.244 nan 8.240 nan 0.000 0.449 590 V N 5.380 125.359 119.914 0.109 0.000 2.485 590 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 590 V C 0.379 176.552 176.094 0.131 0.000 1.022 590 V CA 0.105 62.475 62.300 0.117 0.000 1.067 590 V CB -0.078 31.799 31.823 0.090 0.000 0.967 590 V HN 0.667 nan 8.190 nan 0.000 0.479 591 K N 6.543 127.043 120.400 0.166 0.000 2.483 591 K HA 0.545 4.865 4.320 -0.000 0.000 0.256 591 K C -0.733 175.989 176.600 0.203 0.000 0.961 591 K CA -0.505 55.898 56.287 0.193 0.000 0.873 591 K CB 2.245 34.882 32.500 0.229 0.000 1.107 591 K HN 0.456 nan 8.250 nan 0.000 0.432 592 I N 1.504 122.165 120.570 0.151 0.000 2.519 592 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 592 I C 0.964 177.273 176.117 0.321 0.000 1.047 592 I CA 0.078 61.460 61.300 0.137 0.000 1.381 592 I CB 1.306 39.346 38.000 0.067 0.000 1.417 592 I HN 0.724 nan 8.210 nan 0.000 0.540 593 G N 1.985 110.988 108.800 0.338 0.000 3.021 593 G HA2 0.340 4.300 3.960 -0.000 0.000 0.290 593 G HA3 0.340 4.300 3.960 -0.000 0.000 0.290 593 G C -0.514 174.607 174.900 0.370 0.000 1.291 593 G CA -0.401 44.968 45.100 0.448 0.000 0.834 593 G HN 0.631 nan 8.290 nan 0.000 0.564 594 D N -1.759 118.770 120.400 0.214 0.000 2.751 594 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 594 D C 0.530 176.803 176.300 -0.044 0.000 1.149 594 D CA 1.513 55.576 54.000 0.105 0.000 0.682 594 D CB -1.186 39.700 40.800 0.144 0.000 1.068 594 D HN 0.595 nan 8.370 nan 0.000 0.429 595 F N -2.099 117.702 119.950 -0.249 0.000 2.668 595 F HA 0.607 5.134 4.527 0.000 0.000 0.301 595 F C 0.816 176.500 175.800 -0.192 0.000 1.106 595 F CA -0.039 57.702 58.000 -0.432 0.000 1.289 595 F CB 0.223 38.780 39.000 -0.738 0.000 1.006 595 F HN 0.041 nan 8.300 nan 0.000 0.535 615 G N 0.989 109.829 108.800 0.067 0.000 2.846 615 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 615 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 615 G C -1.168 173.804 174.900 0.120 0.000 1.242 615 G CA -0.398 44.751 45.100 0.082 0.000 0.800 615 G HN 0.163 nan 8.290 nan 0.000 0.538 616 S N 2.009 117.799 115.700 0.150 0.000 2.962 616 S HA 0.079 4.549 4.470 -0.000 0.000 0.320 616 S C 1.696 176.501 174.600 0.341 0.000 1.186 616 S CA -0.387 57.972 58.200 0.265 0.000 1.180 616 S CB 0.084 63.413 63.200 0.216 0.000 1.491 616 S HN 0.639 nan 8.310 nan 0.000 0.556 617 I N 1.117 121.841 120.570 0.257 0.000 3.251 617 I HA 0.058 4.228 4.170 -0.000 0.000 0.277 617 I C 1.171 177.396 176.117 0.181 0.000 1.268 617 I CA 1.001 62.408 61.300 0.179 0.000 1.449 617 I CB -1.118 36.928 38.000 0.078 0.000 1.083 617 I HN 0.472 nan 8.210 nan 0.000 0.464 618 L N -0.698 120.636 121.223 0.186 0.000 2.376 618 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 618 L C 1.883 178.617 176.870 -0.227 0.000 1.133 618 L CA 0.925 55.676 54.840 -0.149 0.000 0.816 618 L CB -0.338 41.289 42.059 -0.720 0.000 0.933 618 L HN 0.392 nan 8.230 nan 0.000 0.449 619 W N -1.196 120.222 121.300 0.197 0.000 3.005 619 W HA 0.280 4.939 4.660 -0.000 0.000 0.374 619 W C 0.355 177.064 176.519 0.316 0.000 1.076 619 W CA -0.503 56.978 57.345 0.227 0.000 1.794 619 W CB 0.359 29.918 29.460 0.164 0.000 1.113 619 W HN 0.021 nan 8.180 nan 0.000 0.584 620 M N 1.035 120.877 119.600 0.403 0.000 2.157 620 M HA 0.467 4.947 4.480 -0.000 0.000 0.354 620 M C 0.511 176.741 176.300 -0.117 0.000 1.170 620 M CA -0.085 55.331 55.300 0.193 0.000 1.060 620 M CB 1.222 33.895 32.600 0.121 0.000 1.615 620 M HN -0.158 nan 8.290 nan 0.000 0.460 621 A N 6.329 128.955 122.820 -0.323 0.000 2.445 621 A HA 0.311 4.631 4.320 -0.000 0.000 0.242 621 A C -1.983 175.280 177.584 -0.535 0.000 1.075 621 A CA -1.149 50.380 52.037 -0.846 0.000 0.777 621 A CB -0.445 18.290 19.000 -0.442 0.000 1.013 621 A HN 0.701 nan 8.150 nan 0.000 0.493 622 P HA -0.221 nan 4.420 nan 0.000 0.216 622 P C 1.287 178.458 177.300 -0.215 0.000 1.150 622 P CA 1.721 64.650 63.100 -0.285 0.000 0.843 622 P CB 0.081 31.652 31.700 -0.215 0.000 0.787 623 E N -0.272 119.797 120.200 -0.218 0.000 2.347 623 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 623 E C 1.600 178.074 176.600 -0.209 0.000 1.008 623 E CA 1.019 57.313 56.400 -0.176 0.000 0.852 623 E CB -0.949 28.662 29.700 -0.148 0.000 0.783 623 E HN 0.117 nan 8.360 nan 0.000 0.505 624 V N 1.410 121.168 119.914 -0.260 0.000 2.535 624 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 624 V C 2.436 178.408 176.094 -0.205 0.000 1.045 624 V CA 0.888 62.994 62.300 -0.324 0.000 1.058 624 V CB -0.350 31.218 31.823 -0.425 0.000 0.689 624 V HN 0.162 nan 8.190 nan 0.000 0.461 625 I N 1.021 121.497 120.570 -0.157 0.000 2.700 625 I HA -0.199 3.971 4.170 -0.000 0.000 0.261 625 I C 2.227 178.291 176.117 -0.088 0.000 1.219 625 I CA 1.508 62.746 61.300 -0.102 0.000 1.463 625 I CB -0.186 37.754 38.000 -0.100 0.000 1.092 625 I HN 0.430 nan 8.210 nan 0.000 0.452 626 R N 0.115 120.554 120.500 -0.101 0.000 2.509 626 R HA 0.290 4.630 4.340 -0.000 0.000 0.297 626 R C 0.618 176.876 176.300 -0.070 0.000 0.951 626 R CA -0.567 55.487 56.100 -0.077 0.000 1.103 626 R CB 0.348 30.603 30.300 -0.074 0.000 1.283 626 R HN 0.044 nan 8.270 nan 0.000 0.534 627 M N 2.447 121.995 119.600 -0.086 0.000 3.936 627 M HA -0.194 4.286 4.480 -0.000 0.000 0.158 627 M C -0.911 175.349 176.300 -0.066 0.000 1.514 627 M CA 0.731 55.986 55.300 -0.075 0.000 1.063 627 M CB -0.357 32.218 32.600 -0.042 0.000 1.338 627 M HN 0.606 nan 8.290 nan 0.000 0.304 628 Q N 2.972 122.724 119.800 -0.080 0.000 2.392 628 Q HA 0.216 4.556 4.340 -0.000 0.000 0.262 628 Q C -0.483 175.487 176.000 -0.049 0.000 1.003 628 Q CA 0.418 56.182 55.803 -0.064 0.000 0.888 628 Q CB 0.732 29.426 28.738 -0.072 0.000 1.260 628 Q HN 0.555 nan 8.270 nan 0.000 0.435 629 D N 2.264 122.642 120.400 -0.037 0.000 2.877 629 D HA -0.092 4.548 4.640 -0.000 0.000 0.220 629 D C 0.620 176.905 176.300 -0.026 0.000 1.089 629 D CA 1.482 55.466 54.000 -0.027 0.000 0.811 629 D CB 0.229 41.016 40.800 -0.022 0.000 1.162 629 D HN 0.743 nan 8.370 nan 0.000 0.513 630 S N 1.869 117.558 115.700 -0.019 0.000 1.552 630 S HA -0.306 4.164 4.470 -0.000 0.000 0.237 630 S C 0.189 174.783 174.600 -0.010 0.000 0.756 630 S CA 1.570 59.762 58.200 -0.014 0.000 1.349 630 S CB -0.943 62.249 63.200 -0.013 0.000 1.675 630 S HN 0.671 nan 8.310 nan 0.000 0.517 631 N N 0.852 119.541 118.700 -0.018 0.000 2.571 631 N HA 0.505 5.245 4.740 -0.000 0.000 0.286 631 N C -2.399 173.088 175.510 -0.039 0.000 1.138 631 N CA -0.818 52.225 53.050 -0.011 0.000 0.859 631 N CB 2.104 40.581 38.487 -0.016 0.000 1.414 631 N HN 0.303 nan 8.380 nan 0.000 0.529 632 P HA 0.125 nan 4.420 nan 0.000 0.257 632 P C -0.555 176.596 177.300 -0.249 0.000 1.241 632 P CA 0.347 63.344 63.100 -0.170 0.000 0.816 632 P CB 0.307 31.863 31.700 -0.240 0.000 1.150 633 Y N 1.336 121.597 120.300 -0.065 0.000 2.367 633 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 633 Y C 0.945 176.760 175.900 -0.142 0.000 0.979 633 Y CA 0.116 58.175 58.100 -0.070 0.000 1.161 633 Y CB 1.206 39.631 38.460 -0.058 0.000 1.155 633 Y HN -0.026 nan 8.280 nan 0.000 0.503 634 S N 1.436 117.136 115.700 -0.000 0.000 2.615 634 S HA 0.355 4.825 4.470 -0.000 0.000 0.269 634 S C -0.096 174.401 174.600 -0.172 0.000 1.161 634 S CA -0.974 57.093 58.200 -0.221 0.000 0.817 634 S CB 0.190 63.312 63.200 -0.131 0.000 1.131 634 S HN 0.454 nan 8.310 nan 0.000 0.467 635 F N 0.871 120.786 119.950 -0.059 0.000 2.408 635 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 635 F C 2.457 178.292 175.800 0.058 0.000 1.090 635 F CA 0.774 58.658 58.000 -0.192 0.000 1.427 635 F CB -0.556 38.089 39.000 -0.591 0.000 1.070 635 F HN 0.459 nan 8.300 nan 0.000 0.549 636 Q N 0.446 120.363 119.800 0.195 0.000 2.137 636 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 636 Q C 2.411 178.534 176.000 0.205 0.000 0.960 636 Q CA 1.587 57.495 55.803 0.176 0.000 0.847 636 Q CB -0.648 28.152 28.738 0.103 0.000 0.915 636 Q HN 0.416 nan 8.270 nan 0.000 0.448 637 S N 0.562 116.363 115.700 0.169 0.000 2.402 637 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 637 S C 1.258 176.045 174.600 0.311 0.000 1.021 637 S CA 1.236 59.544 58.200 0.180 0.000 0.974 637 S CB -0.246 62.994 63.200 0.066 0.000 0.800 637 S HN 0.201 nan 8.310 nan 0.000 0.484 638 D N 1.441 122.061 120.400 0.367 0.000 2.178 638 D HA 0.022 4.662 4.640 -0.000 0.000 0.202 638 D C 2.027 178.647 176.300 0.533 0.000 0.974 638 D CA 0.579 54.849 54.000 0.450 0.000 0.841 638 D CB -0.379 40.748 40.800 0.544 0.000 0.953 638 D HN 0.286 nan 8.370 nan 0.000 0.478 639 V N 0.503 120.703 119.914 0.476 0.000 2.407 639 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 639 V C 2.132 178.397 176.094 0.285 0.000 1.055 639 V CA 1.393 63.855 62.300 0.269 0.000 1.049 639 V CB -0.556 31.329 31.823 0.103 0.000 0.662 639 V HN 0.241 nan 8.190 nan 0.000 0.455 640 Y N 0.937 121.347 120.300 0.184 0.000 2.220 640 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 640 Y C 2.376 178.393 175.900 0.194 0.000 1.129 640 Y CA 1.283 59.472 58.100 0.149 0.000 1.161 640 Y CB -0.437 38.086 38.460 0.105 0.000 0.997 640 Y HN 0.153 nan 8.280 nan 0.000 0.522 641 A N 0.622 123.704 122.820 0.436 0.000 1.869 641 A HA -0.328 3.991 4.320 -0.000 0.000 0.218 641 A C 2.159 179.942 177.584 0.331 0.000 1.203 641 A CA 2.073 54.362 52.037 0.419 0.000 0.638 641 A CB -1.759 17.478 19.000 0.395 0.000 0.831 641 A HN 0.663 nan 8.150 nan 0.000 0.450 642 F N 1.229 121.312 119.950 0.221 0.000 2.154 642 F HA -0.123 4.403 4.527 -0.001 0.000 0.301 642 F C 2.282 178.139 175.800 0.096 0.000 1.087 642 F CA 1.479 59.596 58.000 0.196 0.000 1.274 642 F CB -0.743 38.441 39.000 0.306 0.000 1.009 642 F HN 0.202 nan 8.300 nan 0.000 0.485 643 G N 0.984 109.747 108.800 -0.061 0.000 2.459 643 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 643 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 643 G C 1.629 176.384 174.900 -0.241 0.000 1.183 643 G CA 1.085 46.058 45.100 -0.211 0.000 0.776 643 G HN 0.347 nan 8.290 nan 0.000 0.552 644 I N 0.981 121.408 120.570 -0.240 0.000 2.335 644 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 644 I C 2.913 179.021 176.117 -0.016 0.000 1.129 644 I CA 0.548 61.717 61.300 -0.219 0.000 1.402 644 I CB -1.181 36.589 38.000 -0.383 0.000 1.069 644 I HN 0.029 nan 8.210 nan 0.000 0.424 645 V N 0.969 120.900 119.914 0.028 0.000 2.261 645 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 645 V C 2.647 178.668 176.094 -0.121 0.000 1.047 645 V CA 1.489 63.808 62.300 0.032 0.000 1.015 645 V CB -0.472 31.322 31.823 -0.049 0.000 0.642 645 V HN 0.296 nan 8.190 nan 0.000 0.446 646 L N -1.302 119.712 121.223 -0.347 0.000 1.990 646 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 646 L C 2.458 179.267 176.870 -0.101 0.000 1.072 646 L CA 2.497 57.183 54.840 -0.257 0.000 0.755 646 L CB -0.775 41.102 42.059 -0.304 0.000 0.889 646 L HN 0.412 nan 8.230 nan 0.000 0.432 647 Y N 0.914 121.100 120.300 -0.190 0.000 2.069 647 Y HA -0.378 4.172 4.550 -0.001 0.000 0.278 647 Y C 2.525 178.356 175.900 -0.114 0.000 1.175 647 Y CA 2.186 60.188 58.100 -0.163 0.000 1.134 647 Y CB -0.165 38.163 38.460 -0.219 0.000 0.965 647 Y HN 0.230 nan 8.280 nan 0.000 0.498 648 E N -0.031 120.239 120.200 0.117 0.000 2.005 648 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 648 E C 2.145 178.730 176.600 -0.026 0.000 1.010 648 E CA 1.909 58.372 56.400 0.105 0.000 0.825 648 E CB -0.546 29.276 29.700 0.204 0.000 0.769 648 E HN 0.459 nan 8.360 nan 0.000 0.456 649 L N 0.316 121.520 121.223 -0.032 0.000 2.021 649 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 649 L C 2.475 179.298 176.870 -0.079 0.000 1.074 649 L CA 1.152 55.965 54.840 -0.045 0.000 0.760 649 L CB -0.383 41.669 42.059 -0.013 0.000 0.889 649 L HN 0.237 nan 8.230 nan 0.000 0.433 650 M N -1.048 118.483 119.600 -0.114 0.000 2.561 650 M HA 0.048 4.528 4.480 -0.000 0.000 0.238 650 M C 1.698 177.865 176.300 -0.222 0.000 1.131 650 M CA 1.109 56.324 55.300 -0.141 0.000 1.046 650 M CB -0.922 31.597 32.600 -0.135 0.000 1.532 650 M HN 0.488 nan 8.290 nan 0.000 0.497 651 T N -5.227 109.154 114.554 -0.289 0.000 3.004 651 T HA 0.447 4.797 4.350 -0.000 0.000 0.266 651 T C 1.475 176.045 174.700 -0.217 0.000 0.986 651 T CA 0.717 62.598 62.100 -0.365 0.000 0.902 651 T CB 0.757 69.135 68.868 -0.817 0.000 1.118 651 T HN 0.414 nan 8.240 nan 0.000 0.522 652 G N 1.505 110.215 108.800 -0.150 0.000 2.363 652 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 652 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 652 G C -0.015 174.875 174.900 -0.017 0.000 1.062 652 G CA 0.529 45.566 45.100 -0.104 0.000 0.629 652 G HN 0.804 nan 8.290 nan 0.000 0.514 653 Q N -0.405 119.410 119.800 0.024 0.000 3.017 653 Q HA 0.838 5.178 4.340 -0.000 0.000 0.299 653 Q C 0.342 176.452 176.000 0.183 0.000 1.046 653 Q CA -0.972 54.915 55.803 0.140 0.000 0.821 653 Q CB 0.699 29.457 28.738 0.034 0.000 1.481 653 Q HN 0.325 nan 8.270 nan 0.000 0.494 654 L N 1.248 122.480 121.223 0.014 0.000 2.479 654 L HA 0.474 4.814 4.340 -0.000 0.000 0.248 654 L C -2.037 174.765 176.870 -0.113 0.000 1.205 654 L CA -1.713 53.071 54.840 -0.094 0.000 0.817 654 L CB 0.191 42.118 42.059 -0.220 0.000 1.162 654 L HN 0.457 nan 8.230 nan 0.000 0.486 655 P HA 0.247 nan 4.420 nan 0.000 0.283 655 P C -1.348 175.532 177.300 -0.700 0.000 1.271 655 P CA -0.464 62.050 63.100 -0.976 0.000 0.841 655 P CB 0.355 31.011 31.700 -1.741 0.000 1.122 656 Y N -1.636 118.554 120.300 -0.183 0.000 3.491 656 Y HA -0.264 4.286 4.550 -0.000 0.000 0.215 656 Y C 1.724 177.579 175.900 -0.075 0.000 1.219 656 Y CA 0.803 58.836 58.100 -0.111 0.000 1.485 656 Y CB -3.244 35.143 38.460 -0.122 0.000 1.450 656 Y HN 0.402 nan 8.280 nan 0.000 0.603 657 S N -0.649 115.049 115.700 -0.004 0.000 2.402 657 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 657 S C 1.526 176.137 174.600 0.019 0.000 1.021 657 S CA 1.357 59.556 58.200 -0.001 0.000 0.974 657 S CB -0.197 62.992 63.200 -0.017 0.000 0.800 657 S HN 0.759 nan 8.310 nan 0.000 0.484 658 N N 0.092 118.808 118.700 0.028 0.000 2.398 658 N HA 0.218 4.958 4.740 -0.000 0.000 0.188 658 N C -0.670 174.859 175.510 0.032 0.000 1.122 658 N CA 0.185 53.250 53.050 0.026 0.000 0.866 658 N CB 0.166 38.667 38.487 0.022 0.000 0.970 658 N HN 0.463 nan 8.380 nan 0.000 0.462 659 I N 1.354 121.953 120.570 0.048 0.000 2.460 659 I HA 0.096 4.266 4.170 -0.000 0.000 0.277 659 I C -0.463 175.674 176.117 0.034 0.000 1.057 659 I CA -0.603 60.719 61.300 0.037 0.000 1.179 659 I CB 0.913 38.938 38.000 0.040 0.000 1.329 659 I HN -0.127 nan 8.210 nan 0.000 0.478 660 N N 5.332 124.045 118.700 0.022 0.000 2.807 660 N HA 0.153 4.893 4.740 -0.000 0.000 0.259 660 N C -0.831 174.684 175.510 0.009 0.000 1.149 660 N CA 0.155 53.216 53.050 0.019 0.000 1.042 660 N CB 0.127 38.626 38.487 0.019 0.000 1.367 660 N HN 0.455 nan 8.380 nan 0.000 0.516 661 N N 2.494 121.194 118.700 0.001 0.000 2.875 661 N HA 0.136 4.876 4.740 -0.000 0.000 0.253 661 N C 0.419 175.914 175.510 -0.025 0.000 1.296 661 N CA -0.298 52.746 53.050 -0.010 0.000 0.816 661 N CB 0.596 39.074 38.487 -0.015 0.000 1.504 661 N HN 0.275 nan 8.380 nan 0.000 0.582 662 R N 1.118 121.610 120.500 -0.014 0.000 2.096 662 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 662 R C 0.325 176.603 176.300 -0.038 0.000 1.139 662 R CA 1.685 57.773 56.100 -0.020 0.000 0.952 662 R CB -0.143 30.158 30.300 0.001 0.000 0.854 662 R HN 0.522 nan 8.270 nan 0.000 0.436 663 D N 0.453 120.836 120.400 -0.029 0.000 2.123 663 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 663 D C 2.016 178.285 176.300 -0.053 0.000 0.992 663 D CA 1.040 55.020 54.000 -0.034 0.000 0.833 663 D CB -0.155 40.631 40.800 -0.023 0.000 0.954 663 D HN 0.253 nan 8.370 nan 0.000 0.455 664 Q N -0.276 119.491 119.800 -0.056 0.000 2.030 664 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 664 Q C 2.310 178.238 176.000 -0.120 0.000 0.986 664 Q CA 1.076 56.835 55.803 -0.073 0.000 0.843 664 Q CB -0.120 28.581 28.738 -0.061 0.000 0.904 664 Q HN 0.334 nan 8.270 nan 0.000 0.420 665 I N 0.154 120.631 120.570 -0.155 0.000 2.286 665 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 665 I C 2.090 178.072 176.117 -0.225 0.000 1.115 665 I CA 0.946 62.080 61.300 -0.277 0.000 1.392 665 I CB -0.139 37.669 38.000 -0.320 0.000 1.065 665 I HN 0.265 nan 8.210 nan 0.000 0.418 666 I N 0.390 120.877 120.570 -0.139 0.000 2.286 666 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 666 I C 2.528 178.583 176.117 -0.104 0.000 1.115 666 I CA 1.472 62.709 61.300 -0.105 0.000 1.392 666 I CB -0.121 37.841 38.000 -0.063 0.000 1.065 666 I HN 0.256 nan 8.210 nan 0.000 0.418 667 E N 0.683 120.825 120.200 -0.096 0.000 2.170 667 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 667 E C 2.212 178.758 176.600 -0.090 0.000 0.981 667 E CA 0.892 57.244 56.400 -0.080 0.000 0.830 667 E CB 0.083 29.746 29.700 -0.062 0.000 0.775 667 E HN 0.334 nan 8.360 nan 0.000 0.470 668 M N -0.609 118.921 119.600 -0.116 0.000 2.357 668 M HA -0.014 4.465 4.480 -0.000 0.000 0.266 668 M C 1.923 178.146 176.300 -0.128 0.000 1.095 668 M CA 0.563 55.794 55.300 -0.114 0.000 1.156 668 M CB 0.382 32.908 32.600 -0.123 0.000 1.365 668 M HN 0.025 nan 8.290 nan 0.000 0.447 669 V N 0.051 119.856 119.914 -0.182 0.000 2.548 669 V HA -0.087 4.032 4.120 -0.000 0.000 0.249 669 V C 2.487 178.505 176.094 -0.126 0.000 1.055 669 V CA 1.979 64.180 62.300 -0.165 0.000 1.065 669 V CB -1.334 30.354 31.823 -0.225 0.000 0.681 669 V HN 0.597 nan 8.190 nan 0.000 0.462 670 G N 1.194 109.921 108.800 -0.122 0.000 2.403 670 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 670 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 670 G C 1.626 176.476 174.900 -0.083 0.000 1.154 670 G CA 0.676 45.713 45.100 -0.106 0.000 0.784 670 G HN 0.595 nan 8.290 nan 0.000 0.538 671 R N -0.205 120.252 120.500 -0.072 0.000 2.193 671 R HA 0.266 4.605 4.340 -0.000 0.000 0.213 671 R C 1.688 177.961 176.300 -0.046 0.000 1.055 671 R CA 1.209 57.276 56.100 -0.055 0.000 0.995 671 R CB -0.226 30.045 30.300 -0.048 0.000 0.893 671 R HN 0.503 nan 8.270 nan 0.000 0.459 672 G N 0.703 109.475 108.800 -0.048 0.000 2.201 672 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.212 672 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.212 672 G C 0.909 175.798 174.900 -0.018 0.000 0.994 672 G CA 0.371 45.453 45.100 -0.029 0.000 0.644 672 G HN 0.470 nan 8.290 nan 0.000 0.508 673 S N -0.735 114.949 115.700 -0.028 0.000 2.527 673 S HA 0.545 5.014 4.470 -0.000 0.000 0.222 673 S C 0.827 175.419 174.600 -0.013 0.000 0.985 673 S CA 0.492 58.680 58.200 -0.019 0.000 0.921 673 S CB 0.392 63.575 63.200 -0.027 0.000 0.772 673 S HN 0.741 nan 8.310 nan 0.000 0.529 674 L N 1.900 123.111 121.223 -0.020 0.000 2.401 674 L HA 0.640 4.980 4.340 -0.000 0.000 0.266 674 L C -1.167 175.749 176.870 0.077 0.000 0.991 674 L CA -0.375 54.471 54.840 0.010 0.000 0.818 674 L CB 2.229 44.248 42.059 -0.066 0.000 1.321 674 L HN 0.459 nan 8.230 nan 0.000 0.413 675 S N 2.601 118.403 115.700 0.170 0.000 2.596 675 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 675 S C -2.974 171.709 174.600 0.138 0.000 1.155 675 S CA -1.228 57.093 58.200 0.201 0.000 0.827 675 S CB 1.720 64.986 63.200 0.111 0.000 1.130 675 S HN 0.346 nan 8.310 nan 0.000 0.467 676 P HA 0.385 nan 4.420 nan 0.000 0.272 676 P C -1.218 176.038 177.300 -0.075 0.000 1.240 676 P CA -0.031 62.815 63.100 -0.424 0.000 0.791 676 P CB 0.262 31.462 31.700 -0.834 0.000 0.978 677 D N 0.760 121.200 120.400 0.067 0.000 2.381 677 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 677 D C 0.052 176.477 176.300 0.208 0.000 1.068 677 D CA -0.361 53.727 54.000 0.146 0.000 0.832 677 D CB 0.359 41.214 40.800 0.092 0.000 1.101 677 D HN 0.189 nan 8.370 nan 0.000 0.515 678 L N 2.346 123.625 121.223 0.093 0.000 2.741 678 L HA 0.216 4.556 4.340 -0.000 0.000 0.237 678 L C 1.533 178.380 176.870 -0.039 0.000 1.178 678 L CA -0.288 54.556 54.840 0.006 0.000 0.973 678 L CB -0.172 41.896 42.059 0.014 0.000 1.255 678 L HN 0.258 nan 8.230 nan 0.000 0.498 679 S N -1.256 114.431 115.700 -0.023 0.000 2.603 679 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 679 S C 1.557 176.119 174.600 -0.063 0.000 0.967 679 S CA 0.084 58.263 58.200 -0.034 0.000 0.920 679 S CB -0.013 63.179 63.200 -0.015 0.000 0.773 679 S HN 0.443 nan 8.310 nan 0.000 0.529 680 K N 1.303 121.640 120.400 -0.105 0.000 2.356 680 K HA 0.173 4.493 4.320 -0.000 0.000 0.195 680 K C 1.856 178.336 176.600 -0.201 0.000 1.037 680 K CA 0.709 56.904 56.287 -0.154 0.000 1.014 680 K CB -0.078 32.304 32.500 -0.196 0.000 0.815 680 K HN 0.387 nan 8.250 nan 0.000 0.507 681 V N -0.065 119.720 119.914 -0.215 0.000 2.764 681 V HA -0.228 3.892 4.120 -0.000 0.000 0.261 681 V C -0.057 175.954 176.094 -0.138 0.000 1.108 681 V CA 0.519 62.695 62.300 -0.205 0.000 1.129 681 V CB -1.394 30.337 31.823 -0.154 0.000 0.701 681 V HN 0.373 nan 8.190 nan 0.000 0.495 682 R N -0.956 119.481 120.500 -0.106 0.000 1.024 682 R HA -0.148 4.192 4.340 -0.000 0.000 0.429 682 R C 0.850 177.114 176.300 -0.059 0.000 1.365 682 R CA 0.653 56.708 56.100 -0.075 0.000 1.302 682 R CB -1.812 28.445 30.300 -0.073 0.000 3.631 682 R HN 0.423 nan 8.270 nan 0.000 0.508 683 S N 0.750 116.424 115.700 -0.044 0.000 2.447 683 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 683 S C 1.311 175.893 174.600 -0.030 0.000 1.006 683 S CA 0.955 59.135 58.200 -0.034 0.000 0.957 683 S CB -0.216 62.968 63.200 -0.027 0.000 0.773 683 S HN 0.515 nan 8.310 nan 0.000 0.507 684 N N 0.983 119.664 118.700 -0.032 0.000 2.094 684 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 684 N C 0.763 176.258 175.510 -0.026 0.000 1.023 684 N CA 0.717 53.751 53.050 -0.026 0.000 0.857 684 N CB -0.538 37.933 38.487 -0.027 0.000 1.013 684 N HN 0.325 nan 8.380 nan 0.000 0.426 685 C N 4.011 123.290 119.300 -0.036 0.000 2.298 685 C HA -0.012 4.448 4.460 -0.000 0.000 0.395 685 C C -1.791 173.186 174.990 -0.023 0.000 1.526 685 C CA -1.224 57.774 59.018 -0.034 0.000 1.458 685 C CB -0.406 27.305 27.740 -0.049 0.000 2.506 685 C HN 0.308 nan 8.230 nan 0.000 0.604 686 P HA 0.081 nan 4.420 nan 0.000 0.267 686 P C 0.029 177.323 177.300 -0.010 0.000 1.205 686 P CA 0.275 63.370 63.100 -0.009 0.000 0.765 686 P CB 0.456 32.155 31.700 -0.002 0.000 0.828 687 K N 1.990 122.384 120.400 -0.010 0.000 2.555 687 K HA -0.025 4.294 4.320 -0.000 0.000 0.193 687 K C 1.753 178.351 176.600 -0.003 0.000 1.032 687 K CA 0.148 56.429 56.287 -0.009 0.000 1.004 687 K CB 0.068 32.563 32.500 -0.010 0.000 0.804 687 K HN 0.258 nan 8.250 nan 0.000 0.496 688 R N 0.470 120.971 120.500 0.001 0.000 2.275 688 R HA -0.013 4.327 4.340 -0.000 0.000 0.199 688 R C 1.483 177.791 176.300 0.013 0.000 0.989 688 R CA 0.819 56.923 56.100 0.007 0.000 1.016 688 R CB 0.223 30.529 30.300 0.008 0.000 0.918 688 R HN 0.311 nan 8.270 nan 0.000 0.473 689 M N -2.394 117.214 119.600 0.013 0.000 2.241 689 M HA 0.228 4.708 4.480 -0.000 0.000 0.374 689 M C 1.086 177.392 176.300 0.009 0.000 0.922 689 M CA 0.049 55.363 55.300 0.023 0.000 1.031 689 M CB 0.665 33.290 32.600 0.041 0.000 1.864 689 M HN -0.308 nan 8.290 nan 0.000 0.636 690 K N 1.216 121.613 120.400 -0.005 0.000 2.283 690 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 690 K C 1.765 178.360 176.600 -0.009 0.000 1.048 690 K CA 1.552 57.827 56.287 -0.019 0.000 0.948 690 K CB -0.098 32.385 32.500 -0.029 0.000 0.742 690 K HN 0.519 nan 8.250 nan 0.000 0.458 691 R N -0.398 120.102 120.500 -0.000 0.000 2.140 691 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 691 R C 1.931 178.237 176.300 0.010 0.000 1.059 691 R CA 0.662 56.765 56.100 0.004 0.000 1.000 691 R CB -0.226 30.077 30.300 0.005 0.000 0.910 691 R HN 0.208 nan 8.270 nan 0.000 0.455 692 L N 0.840 122.073 121.223 0.018 0.000 2.093 692 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 692 L C 1.858 178.747 176.870 0.032 0.000 1.085 692 L CA 1.639 56.497 54.840 0.031 0.000 0.755 692 L CB -0.311 41.781 42.059 0.054 0.000 0.904 692 L HN 0.164 nan 8.230 nan 0.000 0.435 693 M N -0.682 118.927 119.600 0.015 0.000 2.110 693 M HA -0.318 4.162 4.480 -0.000 0.000 0.257 693 M C 2.315 178.611 176.300 -0.007 0.000 1.071 693 M CA 2.393 57.688 55.300 -0.009 0.000 1.096 693 M CB -0.661 31.929 32.600 -0.017 0.000 1.300 693 M HN 0.464 nan 8.290 nan 0.000 0.411 694 A N 0.161 122.983 122.820 0.003 0.000 1.909 694 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 694 A C 1.954 179.547 177.584 0.015 0.000 1.223 694 A CA 2.289 54.332 52.037 0.009 0.000 0.658 694 A CB -0.981 18.026 19.000 0.012 0.000 0.831 694 A HN 0.591 nan 8.150 nan 0.000 0.462 695 E N -0.855 119.354 120.200 0.015 0.000 2.051 695 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 695 E C 2.239 178.854 176.600 0.025 0.000 0.991 695 E CA 1.499 57.910 56.400 0.018 0.000 0.799 695 E CB -0.517 29.188 29.700 0.008 0.000 0.748 695 E HN 0.714 nan 8.360 nan 0.000 0.449 696 C N 0.663 119.973 119.300 0.018 0.000 2.435 696 C HA -0.051 4.408 4.460 -0.000 0.000 0.279 696 C C 2.463 177.459 174.990 0.010 0.000 1.321 696 C CA 0.334 59.367 59.018 0.025 0.000 1.752 696 C CB -0.892 26.879 27.740 0.053 0.000 1.959 696 C HN 0.319 nan 8.230 nan 0.000 0.500 697 L N 0.176 121.378 121.223 -0.035 0.000 2.612 697 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 697 L C 0.608 177.591 176.870 0.188 0.000 1.140 697 L CA 0.298 55.097 54.840 -0.069 0.000 0.896 697 L CB -0.508 41.467 42.059 -0.139 0.000 1.065 697 L HN 0.200 nan 8.230 nan 0.000 0.447 698 K N 1.416 121.911 120.400 0.158 0.000 2.416 698 K HA 0.011 4.331 4.320 -0.000 0.000 0.283 698 K C 0.906 177.594 176.600 0.147 0.000 1.037 698 K CA 0.228 56.592 56.287 0.127 0.000 0.995 698 K CB 1.131 33.679 32.500 0.079 0.000 0.938 698 K HN 0.066 nan 8.250 nan 0.000 0.475 699 K N 2.061 122.523 120.400 0.103 0.000 2.113 699 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 699 K C 0.026 176.632 176.600 0.011 0.000 1.047 699 K CA 1.564 57.875 56.287 0.041 0.000 0.928 699 K CB 0.002 32.513 32.500 0.019 0.000 0.716 699 K HN 0.284 nan 8.250 nan 0.000 0.446 700 K N 1.721 122.136 120.400 0.024 0.000 2.278 700 K HA 0.031 4.351 4.320 -0.000 0.000 0.289 700 K C 0.838 177.452 176.600 0.023 0.000 1.080 700 K CA -0.152 56.143 56.287 0.013 0.000 0.934 700 K CB 0.715 33.224 32.500 0.014 0.000 1.093 700 K HN 0.135 nan 8.250 nan 0.000 0.459 701 R N 2.848 123.356 120.500 0.012 0.000 2.117 701 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 701 R C -0.133 176.187 176.300 0.033 0.000 1.143 701 R CA 1.910 58.026 56.100 0.026 0.000 0.968 701 R CB -0.088 30.215 30.300 0.005 0.000 0.863 701 R HN 0.514 nan 8.270 nan 0.000 0.444 702 D N 0.952 121.365 120.400 0.022 0.000 2.355 702 D HA -0.046 4.594 4.640 -0.000 0.000 0.218 702 D C 0.710 177.022 176.300 0.020 0.000 1.004 702 D CA 0.545 54.558 54.000 0.022 0.000 0.880 702 D CB 0.057 40.866 40.800 0.015 0.000 0.911 702 D HN 0.584 nan 8.370 nan 0.000 0.528 703 E N 0.751 120.965 120.200 0.022 0.000 2.465 703 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 703 E C 0.460 177.075 176.600 0.024 0.000 1.053 703 E CA -0.013 56.400 56.400 0.020 0.000 0.869 703 E CB 0.519 30.232 29.700 0.021 0.000 0.977 703 E HN 0.166 nan 8.360 nan 0.000 0.483 704 R N 2.308 122.826 120.500 0.030 0.000 2.457 704 R HA 0.280 4.620 4.340 -0.000 0.000 0.284 704 R C -2.313 173.990 176.300 0.005 0.000 1.024 704 R CA -1.838 54.279 56.100 0.028 0.000 1.025 704 R CB 0.468 30.801 30.300 0.055 0.000 1.063 704 R HN -0.047 nan 8.270 nan 0.000 0.493 705 P HA 0.044 nan 4.420 nan 0.000 0.284 705 P C -0.424 176.826 177.300 -0.084 0.000 1.253 705 P CA -0.381 62.689 63.100 -0.049 0.000 0.800 705 P CB 1.335 32.996 31.700 -0.066 0.000 0.961 706 S N 1.856 117.527 115.700 -0.049 0.000 2.655 706 S HA 0.240 4.710 4.470 -0.000 0.000 0.265 706 S C 0.970 175.539 174.600 -0.052 0.000 1.240 706 S CA -0.309 57.881 58.200 -0.017 0.000 0.986 706 S CB 0.071 63.278 63.200 0.011 0.000 0.985 706 S HN 0.231 nan 8.310 nan 0.000 0.562 707 F N 1.651 121.631 119.950 0.049 0.000 2.206 707 F HA 0.181 4.708 4.527 0.001 0.000 0.298 707 F C -0.852 174.906 175.800 -0.069 0.000 1.090 707 F CA 0.456 58.434 58.000 -0.036 0.000 1.323 707 F CB -1.575 37.384 39.000 -0.069 0.000 1.028 707 F HN 0.475 nan 8.300 nan 0.000 0.492 708 P HA -0.214 nan 4.420 nan 0.000 0.214 708 P C 1.562 178.876 177.300 0.024 0.000 1.163 708 P CA 1.640 64.772 63.100 0.053 0.000 0.889 708 P CB -0.042 31.672 31.700 0.023 0.000 0.790 709 R N -0.340 120.161 120.500 0.002 0.000 2.133 709 R HA -0.152 4.188 4.340 -0.000 0.000 0.245 709 R C 2.369 178.652 176.300 -0.029 0.000 1.137 709 R CA 1.641 57.730 56.100 -0.017 0.000 0.947 709 R CB -1.450 28.831 30.300 -0.032 0.000 0.865 709 R HN 0.139 nan 8.270 nan 0.000 0.437 710 I N -0.413 120.114 120.570 -0.072 0.000 2.394 710 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 710 I C 1.789 177.886 176.117 -0.032 0.000 1.136 710 I CA 0.589 61.822 61.300 -0.111 0.000 1.425 710 I CB -0.039 37.737 38.000 -0.374 0.000 1.079 710 I HN 0.228 nan 8.210 nan 0.000 0.425 711 L N 0.598 121.829 121.223 0.013 0.000 2.095 711 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 711 L C 2.523 179.409 176.870 0.027 0.000 1.080 711 L CA 1.953 56.812 54.840 0.031 0.000 0.759 711 L CB -0.940 41.147 42.059 0.046 0.000 0.914 711 L HN 0.158 nan 8.230 nan 0.000 0.439 712 A N -0.356 122.476 122.820 0.021 0.000 1.884 712 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 712 A C 2.145 179.740 177.584 0.019 0.000 1.197 712 A CA 2.044 54.092 52.037 0.018 0.000 0.637 712 A CB -0.705 18.302 19.000 0.012 0.000 0.827 712 A HN 0.551 nan 8.150 nan 0.000 0.450 713 E N -0.185 120.025 120.200 0.017 0.000 2.077 713 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 713 E C 1.956 178.576 176.600 0.033 0.000 0.989 713 E CA 1.428 57.840 56.400 0.021 0.000 0.800 713 E CB -0.457 29.253 29.700 0.017 0.000 0.746 713 E HN 0.772 nan 8.360 nan 0.000 0.452 714 I N 0.772 121.370 120.570 0.047 0.000 2.676 714 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 714 I C 1.318 177.464 176.117 0.049 0.000 1.194 714 I CA 0.572 61.910 61.300 0.063 0.000 1.473 714 I CB -0.093 37.969 38.000 0.104 0.000 1.096 714 I HN -0.109 nan 8.210 nan 0.000 0.443 715 E N 1.219 121.442 120.200 0.038 0.000 2.028 715 E HA 0.054 4.403 4.350 -0.000 0.000 0.275 715 E C 0.484 177.099 176.600 0.024 0.000 1.171 715 E CA 0.118 56.537 56.400 0.031 0.000 1.186 715 E CB 0.133 29.851 29.700 0.030 0.000 1.256 715 E HN 0.259 nan 8.360 nan 0.000 0.474 716 E N 1.062 121.276 120.200 0.023 0.000 1.741 716 E HA 0.046 4.395 4.350 -0.000 0.000 0.200 716 E C -1.073 175.537 176.600 0.016 0.000 0.960 716 E CA 0.139 56.550 56.400 0.018 0.000 1.186 716 E CB 0.172 29.882 29.700 0.018 0.000 3.975 716 E HN 0.304 nan 8.360 nan 0.000 0.827 717 L N -0.721 120.514 121.223 0.020 0.000 2.337 717 L HA 1.024 5.364 4.340 -0.000 0.000 0.269 717 L C 0.261 177.140 176.870 0.015 0.000 1.018 717 L CA -0.014 54.836 54.840 0.016 0.000 0.876 717 L CB 1.548 43.618 42.059 0.019 0.000 1.236 717 L HN 0.149 nan 8.230 nan 0.000 0.436 718 A N 3.121 125.947 122.820 0.010 0.000 3.564 718 A HA -0.116 4.204 4.320 -0.000 0.000 0.195 718 A C 1.885 179.472 177.584 0.004 0.000 1.299 718 A CA 0.259 52.300 52.037 0.007 0.000 1.184 718 A CB -0.662 18.343 19.000 0.009 0.000 0.831 718 A HN 0.649 nan 8.150 nan 0.000 0.398 719 R N 1.717 122.221 120.500 0.006 0.000 2.257 719 R HA -0.169 4.171 4.340 -0.000 0.000 0.265 719 R C 0.110 176.412 176.300 0.003 0.000 1.191 719 R CA 2.596 58.699 56.100 0.005 0.000 1.010 719 R CB -0.659 29.645 30.300 0.007 0.000 0.883 719 R HN 0.743 nan 8.270 nan 0.000 0.473 720 E N -1.023 119.179 120.200 0.003 0.000 3.164 720 E HA 0.160 4.509 4.350 -0.000 0.000 0.269 720 E C -1.230 175.371 176.600 0.001 0.000 1.067 720 E CA -0.053 56.348 56.400 0.001 0.000 1.212 720 E CB 0.032 29.732 29.700 0.001 0.000 1.202 720 E HN 0.149 nan 8.360 nan 0.000 0.394 721 L N 0.617 121.841 121.223 0.002 0.000 3.313 721 L HA 0.251 4.591 4.340 -0.000 0.000 0.320 721 L C 0.029 176.899 176.870 0.000 0.000 1.304 721 L CA -0.095 54.746 54.840 0.001 0.000 0.920 721 L CB 1.166 43.227 42.059 0.003 0.000 1.357 721 L HN 0.131 nan 8.230 nan 0.000 0.602 722 S N 0.000 115.699 115.700 -0.001 0.000 2.498 722 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 722 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 722 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517