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 1gxr_1_A DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAXX PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 176.402 176.300 0.169 0.000 2.045 434 D CA 0.000 54.077 54.000 0.128 0.000 0.868 434 D CB 0.000 40.864 40.800 0.107 0.000 0.688 435 Y N 0.253 120.619 120.300 0.111 0.000 2.128 435 Y HA 0.332 4.893 4.550 0.017 0.000 0.284 435 Y C 0.097 176.088 175.900 0.152 0.000 1.154 435 Y CA 1.639 59.829 58.100 0.150 0.000 1.149 435 Y CB -0.024 38.579 38.460 0.238 0.000 0.976 435 Y HN 0.271 nan 8.280 nan 0.000 0.505 436 F N 0.422 120.368 119.950 -0.008 0.000 2.508 436 F HA 0.435 4.976 4.527 0.023 0.000 0.325 436 F C -0.328 175.379 175.800 -0.156 0.000 1.090 436 F CA -1.061 56.805 58.000 -0.222 0.000 0.945 436 F CB 1.597 40.270 39.000 -0.546 0.000 1.156 436 F HN -0.161 nan 8.300 nan 0.000 0.463 437 Q N 1.148 120.897 119.800 -0.086 0.000 2.306 437 Q HA 0.562 4.911 4.340 0.016 0.000 0.265 437 Q C 0.075 176.047 176.000 -0.046 0.000 1.022 437 Q CA -1.096 54.678 55.803 -0.047 0.000 0.853 437 Q CB 2.217 30.907 28.738 -0.080 0.000 1.327 437 Q HN 0.865 nan 8.270 nan 0.000 0.449 438 G N 0.452 109.244 108.800 -0.012 0.000 2.491 438 G HA2 0.454 4.424 3.960 0.016 0.000 0.242 438 G HA3 0.454 4.424 3.960 0.016 0.000 0.242 438 G C -0.897 173.986 174.900 -0.028 0.000 1.266 438 G CA -0.139 44.954 45.100 -0.011 0.000 0.844 438 G HN 0.570 nan 8.290 nan 0.000 0.571 439 A N 1.966 124.769 122.820 -0.027 0.000 2.402 439 A HA 0.583 4.912 4.320 0.016 0.000 0.291 439 A C -0.363 177.210 177.584 -0.019 0.000 1.051 439 A CA -0.662 51.356 52.037 -0.031 0.000 0.716 439 A CB 1.637 20.609 19.000 -0.047 0.000 1.223 439 A HN 0.789 nan 8.150 nan 0.000 0.425 440 M N 2.615 122.208 119.600 -0.011 0.000 2.238 440 M HA 0.564 5.054 4.480 0.016 0.000 0.347 440 M C 0.502 176.802 176.300 0.000 0.000 1.173 440 M CA 0.309 55.609 55.300 0.001 0.000 1.147 440 M CB 0.693 33.298 32.600 0.009 0.000 1.547 440 M HN 0.854 nan 8.290 nan 0.000 0.455 441 G N 2.035 110.841 108.800 0.009 0.000 2.816 441 G HA2 0.827 4.796 3.960 0.016 0.000 0.288 441 G HA3 0.827 4.796 3.960 0.016 0.000 0.288 441 G C -1.725 173.196 174.900 0.034 0.000 1.334 441 G CA -0.393 44.713 45.100 0.009 0.000 0.978 441 G HN 0.971 nan 8.290 nan 0.000 0.493 442 S N -1.061 114.660 115.700 0.035 0.000 2.579 442 S HA 0.838 5.317 4.470 0.016 0.000 0.272 442 S C -1.069 173.573 174.600 0.071 0.000 1.141 442 S CA -0.968 57.269 58.200 0.061 0.000 0.843 442 S CB 2.588 65.809 63.200 0.034 0.000 1.122 442 S HN 0.691 nan 8.310 nan 0.000 0.468 443 K N 0.230 120.704 120.400 0.123 0.000 2.536 443 K HA 0.620 4.950 4.320 0.016 0.000 0.269 443 K C -3.129 173.560 176.600 0.148 0.000 0.965 443 K CA -1.820 54.552 56.287 0.141 0.000 0.860 443 K CB 1.237 33.853 32.500 0.193 0.000 1.423 443 K HN 0.424 nan 8.250 nan 0.000 0.438 444 P HA 0.057 nan 4.420 nan 0.000 0.269 444 P C -1.037 176.340 177.300 0.128 0.000 1.209 444 P CA -0.291 62.869 63.100 0.100 0.000 0.776 444 P CB 0.423 32.185 31.700 0.104 0.000 0.876 445 A N 2.520 125.342 122.820 0.004 0.000 2.591 445 A HA -0.015 4.314 4.320 0.016 0.000 0.244 445 A C 0.254 177.814 177.584 -0.040 0.000 1.031 445 A CA 0.615 52.528 52.037 -0.205 0.000 0.767 445 A CB -0.902 17.928 19.000 -0.284 0.000 0.942 445 A HN 0.763 nan 8.150 nan 0.000 0.514 446 Y N 0.567 120.825 120.300 -0.071 0.000 2.448 446 Y HA 0.487 5.047 4.550 0.017 0.000 0.257 446 Y C 0.664 176.712 175.900 0.245 0.000 1.089 446 Y CA -0.049 58.190 58.100 0.231 0.000 1.245 446 Y CB -0.228 38.393 38.460 0.269 0.000 1.282 446 Y HN 0.540 nan 8.280 nan 0.000 0.529 447 S N 1.056 116.481 115.700 -0.458 0.000 2.498 447 S HA 0.703 5.182 4.470 0.016 0.000 0.317 447 S C -1.415 172.939 174.600 -0.411 0.000 1.090 447 S CA -0.432 57.694 58.200 -0.123 0.000 1.089 447 S CB 0.014 63.240 63.200 0.043 0.000 0.997 447 S HN 0.190 nan 8.310 nan 0.000 0.470 448 F N 2.806 122.913 119.950 0.262 0.000 2.563 448 F HA 0.430 4.967 4.527 0.015 0.000 0.316 448 F C 0.344 176.340 175.800 0.326 0.000 1.076 448 F CA -0.903 57.242 58.000 0.242 0.000 0.921 448 F CB 1.697 40.816 39.000 0.200 0.000 1.209 448 F HN 0.637 nan 8.300 nan 0.000 0.462 449 H N 1.766 121.008 119.070 0.286 0.000 2.476 449 H HA 0.664 5.230 4.556 0.016 0.000 0.328 449 H C -1.564 173.783 175.328 0.032 0.000 1.073 449 H CA -0.740 55.324 56.048 0.026 0.000 1.229 449 H CB 1.399 31.153 29.762 -0.012 0.000 1.432 449 H HN 0.432 nan 8.280 nan 0.000 0.477 450 V N 6.050 125.957 119.914 -0.012 0.000 2.347 450 V HA 0.095 4.224 4.120 0.016 0.000 0.280 450 V C 0.805 176.761 176.094 -0.229 0.000 1.021 450 V CA -0.684 61.563 62.300 -0.088 0.000 0.847 450 V CB 1.129 32.965 31.823 0.021 0.000 0.990 450 V HN 0.930 nan 8.190 nan 0.000 0.444 451 T N 2.567 116.960 114.554 -0.269 0.000 2.698 451 T HA 0.436 4.796 4.350 0.016 0.000 0.295 451 T C 1.614 176.253 174.700 -0.102 0.000 1.007 451 T CA 0.168 62.131 62.100 -0.228 0.000 0.980 451 T CB 1.056 69.814 68.868 -0.184 0.000 1.036 451 T HN 0.729 nan 8.240 nan 0.000 0.526 452 A N 1.122 123.900 122.820 -0.070 0.000 1.903 452 A HA -0.055 4.274 4.320 0.016 0.000 0.219 452 A C 1.024 178.583 177.584 -0.041 0.000 1.191 452 A CA 1.976 53.988 52.037 -0.041 0.000 0.638 452 A CB -1.604 17.375 19.000 -0.035 0.000 0.823 452 A HN 1.052 nan 8.150 nan 0.000 0.451 453 D N -2.038 118.335 120.400 -0.046 0.000 2.387 453 D HA 0.442 5.091 4.640 0.016 0.000 0.251 453 D C 0.586 176.861 176.300 -0.042 0.000 1.141 453 D CA -0.080 53.896 54.000 -0.040 0.000 0.987 453 D CB 0.420 41.198 40.800 -0.036 0.000 1.116 453 D HN 0.187 nan 8.370 nan 0.000 0.491 454 G N -0.010 108.769 108.800 -0.035 0.000 2.563 454 G HA2 0.315 4.284 3.960 0.016 0.000 0.295 454 G HA3 0.315 4.284 3.960 0.016 0.000 0.295 454 G C -0.558 174.321 174.900 -0.036 0.000 0.874 454 G CA -0.088 44.992 45.100 -0.033 0.000 1.642 454 G HN 0.453 nan 8.290 nan 0.000 0.483 455 Q N 1.915 121.690 119.800 -0.041 0.000 2.371 455 Q HA 0.381 4.730 4.340 0.016 0.000 0.244 455 Q C -0.595 175.384 176.000 -0.035 0.000 0.882 455 Q CA -0.255 55.524 55.803 -0.040 0.000 0.866 455 Q CB 1.079 29.790 28.738 -0.047 0.000 1.399 455 Q HN 0.529 nan 8.270 nan 0.000 0.432 456 M N 2.268 121.859 119.600 -0.014 0.000 2.300 456 M HA 0.529 5.019 4.480 0.016 0.000 0.348 456 M C -0.732 175.639 176.300 0.117 0.000 1.151 456 M CA -0.479 54.843 55.300 0.037 0.000 1.046 456 M CB 2.100 34.665 32.600 -0.059 0.000 1.647 456 M HN 0.580 nan 8.290 nan 0.000 0.451 457 Q N 4.426 124.368 119.800 0.235 0.000 2.284 457 Q HA 0.473 4.822 4.340 0.016 0.000 0.269 457 Q C -2.640 173.527 176.000 0.279 0.000 1.026 457 Q CA -1.831 54.112 55.803 0.233 0.000 0.831 457 Q CB 2.893 31.697 28.738 0.110 0.000 1.322 457 Q HN 0.291 nan 8.270 nan 0.000 0.419 458 P HA -0.059 nan 4.420 nan 0.000 0.264 458 P C -0.474 176.735 177.300 -0.152 0.000 1.183 458 P CA 0.052 63.025 63.100 -0.212 0.000 0.763 458 P CB 0.675 32.226 31.700 -0.248 0.000 0.807 459 V N 5.986 125.765 119.914 -0.225 0.000 2.530 459 V HA 0.173 4.303 4.120 0.016 0.000 0.282 459 V C -1.858 174.041 176.094 -0.324 0.000 1.048 459 V CA -1.323 60.912 62.300 -0.109 0.000 0.997 459 V CB 0.480 32.362 31.823 0.098 0.000 0.987 459 V HN 0.526 nan 8.190 nan 0.000 0.477 460 P HA 0.320 nan 4.420 nan 0.000 0.283 460 P C -0.417 176.794 177.300 -0.148 0.000 1.412 460 P CA -0.228 62.742 63.100 -0.218 0.000 0.912 460 P CB 0.004 31.637 31.700 -0.112 0.000 1.132 461 F N 4.508 124.293 119.950 -0.275 0.000 2.578 461 F HA 0.098 4.636 4.527 0.018 0.000 0.381 461 F C -1.067 174.576 175.800 -0.261 0.000 1.069 461 F CA -1.854 55.936 58.000 -0.351 0.000 1.231 461 F CB -0.008 38.873 39.000 -0.197 0.000 1.086 461 F HN 0.176 nan 8.300 nan 0.000 0.564 462 P HA 0.076 nan 4.420 nan 0.000 0.272 462 P C -2.016 175.291 177.300 0.011 0.000 1.240 462 P CA -0.940 62.125 63.100 -0.058 0.000 0.791 462 P CB 0.163 31.821 31.700 -0.069 0.000 0.978 463 P HA -0.158 nan 4.420 nan 0.000 0.217 463 P C 0.449 177.771 177.300 0.036 0.000 1.148 463 P CA 1.496 64.614 63.100 0.029 0.000 0.828 463 P CB -0.152 31.562 31.700 0.025 0.000 0.783 464 D N -1.773 118.654 120.400 0.045 0.000 2.491 464 D HA 0.186 4.835 4.640 0.016 0.000 0.228 464 D C 1.220 177.556 176.300 0.061 0.000 1.183 464 D CA -0.271 53.759 54.000 0.050 0.000 0.827 464 D CB -0.356 40.478 40.800 0.057 0.000 0.989 464 D HN 0.031 nan 8.370 nan 0.000 0.494 465 A N 0.385 123.240 122.820 0.058 0.000 1.897 465 A HA 0.067 4.396 4.320 0.016 0.000 0.215 465 A C 2.025 179.576 177.584 -0.056 0.000 1.181 465 A CA 0.700 52.770 52.037 0.055 0.000 0.620 465 A CB -0.269 18.696 19.000 -0.058 0.000 0.821 465 A HN 0.328 nan 8.150 nan 0.000 0.443 466 L N -1.553 119.643 121.223 -0.045 0.000 2.766 466 L HA 0.524 4.873 4.340 0.016 0.000 0.242 466 L C 0.108 176.950 176.870 -0.046 0.000 1.136 466 L CA 0.072 54.873 54.840 -0.066 0.000 0.933 466 L CB 0.523 42.562 42.059 -0.032 0.000 1.241 466 L HN 0.404 nan 8.230 nan 0.000 0.522 467 I N -0.271 120.288 120.570 -0.019 0.000 2.841 467 I HA 0.726 4.906 4.170 0.016 0.000 0.298 467 I C -0.868 175.257 176.117 0.012 0.000 1.304 467 I CA -0.314 60.982 61.300 -0.007 0.000 1.019 467 I CB 2.245 40.248 38.000 0.005 0.000 1.282 467 I HN 0.043 nan 8.210 nan 0.000 0.432 468 G N 5.058 113.872 108.800 0.023 0.000 2.361 468 G HA2 0.172 4.142 3.960 0.016 0.000 0.305 468 G HA3 0.172 4.142 3.960 0.016 0.000 0.305 468 G C -3.355 171.579 174.900 0.055 0.000 1.367 468 G CA -0.918 44.205 45.100 0.038 0.000 0.951 468 G HN 0.394 nan 8.290 nan 0.000 0.615 469 P HA 0.375 nan 4.420 nan 0.000 0.262 469 P C 1.035 178.382 177.300 0.078 0.000 1.199 469 P CA 2.087 65.219 63.100 0.053 0.000 0.763 469 P CB 0.835 32.559 31.700 0.039 0.000 0.790 470 G N 3.018 111.867 108.800 0.081 0.000 2.176 470 G HA2 -0.198 3.771 3.960 0.016 0.000 0.253 470 G HA3 -0.198 3.771 3.960 0.016 0.000 0.253 470 G C 0.086 175.174 174.900 0.313 0.000 0.979 470 G CA -0.509 44.676 45.100 0.142 0.000 0.641 470 G HN 0.460 nan 8.290 nan 0.000 0.530 471 I N 1.705 122.390 120.570 0.191 0.000 2.315 471 I HA 0.349 4.529 4.170 0.016 0.000 0.291 471 I C -1.958 174.084 176.117 -0.126 0.000 1.006 471 I CA -3.228 58.061 61.300 -0.019 0.000 1.265 471 I CB 0.850 38.824 38.000 -0.044 0.000 1.387 471 I HN -0.171 nan 8.210 nan 0.000 0.475 472 P HA 0.204 nan 4.420 nan 0.000 0.267 472 P C 0.594 177.658 177.300 -0.392 0.000 1.200 472 P CA -0.039 62.603 63.100 -0.764 0.000 0.772 472 P CB 0.844 31.970 31.700 -0.958 0.000 0.855 473 R N 1.289 121.577 120.500 -0.355 0.000 2.175 473 R HA 0.108 4.457 4.340 0.016 0.000 0.202 473 R C 0.366 176.637 176.300 -0.050 0.000 1.018 473 R CA 0.649 56.680 56.100 -0.115 0.000 1.029 473 R CB -0.107 30.204 30.300 0.018 0.000 0.959 473 R HN 0.785 nan 8.270 nan 0.000 0.480 474 H N -3.609 115.219 119.070 -0.403 0.000 2.868 474 H HA 0.588 5.156 4.556 0.020 0.000 0.278 474 H C -1.968 172.857 175.328 -0.839 0.000 1.454 474 H CA -0.979 54.723 56.048 -0.576 0.000 1.145 474 H CB 0.918 30.458 29.762 -0.371 0.000 1.808 474 H HN 0.002 nan 8.280 nan 0.000 0.500 475 A N 1.190 123.442 122.820 -0.946 0.000 2.356 475 A HA 0.687 5.016 4.320 0.016 0.000 0.310 475 A C -0.785 176.609 177.584 -0.315 0.000 1.075 475 A CA -0.801 50.769 52.037 -0.780 0.000 0.746 475 A CB 1.540 19.895 19.000 -1.075 0.000 1.221 475 A HN 0.796 nan 8.150 nan 0.000 0.443 476 R N 2.101 122.479 120.500 -0.203 0.000 2.445 476 R HA 0.403 4.752 4.340 0.016 0.000 0.308 476 R C -0.343 175.928 176.300 -0.049 0.000 0.961 476 R CA -0.410 55.619 56.100 -0.119 0.000 0.862 476 R CB 1.085 31.282 30.300 -0.171 0.000 1.144 476 R HN 0.880 nan 8.270 nan 0.000 0.447 477 Q N 4.713 124.441 119.800 -0.121 0.000 2.297 477 Q HA 0.120 4.469 4.340 0.016 0.000 0.267 477 Q C 0.477 176.364 176.000 -0.189 0.000 1.006 477 Q CA 0.112 55.720 55.803 -0.324 0.000 0.896 477 Q CB 0.729 29.248 28.738 -0.364 0.000 1.186 477 Q HN 0.838 nan 8.270 nan 0.000 0.392 478 I N 0.202 120.669 120.570 -0.172 0.000 4.456 478 I HA 0.420 4.599 4.170 0.016 0.000 0.329 478 I C -0.253 175.799 176.117 -0.108 0.000 1.313 478 I CA -0.422 60.820 61.300 -0.097 0.000 1.205 478 I CB 0.585 38.571 38.000 -0.024 0.000 1.179 478 I HN 0.333 nan 8.210 nan 0.000 0.419 479 N N 0.594 119.201 118.700 -0.156 0.000 2.598 479 N HA 0.384 5.134 4.740 0.016 0.000 0.263 479 N C -1.373 174.012 175.510 -0.208 0.000 1.254 479 N CA -0.340 52.616 53.050 -0.156 0.000 0.863 479 N CB 2.786 41.189 38.487 -0.140 0.000 1.586 479 N HN -0.096 nan 8.380 nan 0.000 0.491 480 T N 1.536 115.968 114.554 -0.204 0.000 2.841 480 T HA 0.436 4.796 4.350 0.016 0.000 0.285 480 T C -0.316 174.184 174.700 -0.333 0.000 0.991 480 T CA -0.469 61.491 62.100 -0.234 0.000 0.966 480 T CB 0.951 69.718 68.868 -0.168 0.000 0.962 480 T HN 0.195 nan 8.240 nan 0.000 0.438 481 L N 4.008 124.927 121.223 -0.506 0.000 2.277 481 L HA 0.445 4.795 4.340 0.016 0.000 0.284 481 L C 0.356 176.790 176.870 -0.727 0.000 1.028 481 L CA -0.704 53.514 54.840 -1.037 0.000 0.835 481 L CB 0.273 41.386 42.059 -1.575 0.000 1.215 481 L HN 0.630 nan 8.230 nan 0.000 0.425 482 N N 2.041 120.483 118.700 -0.431 0.000 2.971 482 N HA -0.046 4.703 4.740 0.016 0.000 0.294 482 N C 1.203 176.849 175.510 0.227 0.000 1.210 482 N CA -0.215 52.814 53.050 -0.035 0.000 1.157 482 N CB 0.091 38.608 38.487 0.050 0.000 1.450 482 N HN 0.511 nan 8.380 nan 0.000 0.527 483 H N 1.645 120.805 119.070 0.150 0.000 2.352 483 H HA -0.115 4.446 4.556 0.008 0.000 0.299 483 H C 1.713 177.158 175.328 0.195 0.000 1.097 483 H CA 2.311 58.552 56.048 0.323 0.000 1.311 483 H CB 0.194 30.099 29.762 0.238 0.000 1.377 483 H HN 0.676 nan 8.280 nan 0.000 0.504 484 G N -0.021 108.967 108.800 0.313 0.000 2.176 484 G HA2 -0.183 3.786 3.960 0.016 0.000 0.232 484 G HA3 -0.183 3.786 3.960 0.016 0.000 0.232 484 G C -0.109 174.925 174.900 0.224 0.000 0.986 484 G CA 0.447 45.677 45.100 0.216 0.000 0.643 484 G HN 0.469 nan 8.290 nan 0.000 0.522 485 E N -0.674 119.696 120.200 0.283 0.000 2.393 485 E HA 0.558 4.917 4.350 0.016 0.000 0.273 485 E C 0.155 176.805 176.600 0.083 0.000 0.918 485 E CA -0.802 55.718 56.400 0.199 0.000 0.773 485 E CB 1.959 31.802 29.700 0.239 0.000 1.275 485 E HN 0.244 nan 8.360 nan 0.000 0.451 486 V N 1.358 121.323 119.914 0.085 0.000 2.617 486 V HA -0.017 4.112 4.120 0.016 0.000 0.304 486 V C 0.234 176.269 176.094 -0.098 0.000 1.040 486 V CA 0.071 62.344 62.300 -0.045 0.000 1.149 486 V CB 0.479 32.202 31.823 -0.167 0.000 0.914 486 V HN 0.337 nan 8.190 nan 0.000 0.487 487 V N 5.666 125.514 119.914 -0.110 0.000 2.304 487 V HA 0.079 4.208 4.120 0.016 0.000 0.262 487 V C 0.814 176.860 176.094 -0.080 0.000 1.061 487 V CA -0.265 61.963 62.300 -0.120 0.000 0.872 487 V CB 0.469 32.243 31.823 -0.081 0.000 1.077 487 V HN 1.152 nan 8.190 nan 0.000 0.480 488 C N 3.352 122.605 119.300 -0.077 0.000 2.562 488 C HA 0.561 5.030 4.460 0.016 0.000 0.266 488 C C 1.270 176.252 174.990 -0.013 0.000 1.382 488 C CA 0.294 59.271 59.018 -0.069 0.000 1.742 488 C CB -1.196 26.492 27.740 -0.087 0.000 1.812 488 C HN 0.886 nan 8.230 nan 0.000 0.559 489 A N 0.259 123.089 122.820 0.017 0.000 2.547 489 A HA 0.713 5.043 4.320 0.016 0.000 0.297 489 A C -0.977 176.657 177.584 0.084 0.000 1.056 489 A CA -0.255 51.815 52.037 0.054 0.000 0.688 489 A CB 1.136 20.178 19.000 0.070 0.000 1.282 489 A HN 0.698 nan 8.150 nan 0.000 0.400 490 V N -1.026 118.949 119.914 0.102 0.000 2.932 490 V HA 0.978 5.107 4.120 0.016 0.000 0.307 490 V C -0.607 175.582 176.094 0.158 0.000 1.147 490 V CA -0.417 61.967 62.300 0.139 0.000 0.951 490 V CB 1.362 33.256 31.823 0.118 0.000 1.031 490 V HN 1.030 nan 8.190 nan 0.000 0.426 491 T N 4.701 119.383 114.554 0.213 0.000 2.900 491 T HA 0.713 5.073 4.350 0.016 0.000 0.303 491 T C -0.942 173.932 174.700 0.291 0.000 1.142 491 T CA -0.322 61.904 62.100 0.209 0.000 1.007 491 T CB 2.082 71.030 68.868 0.134 0.000 1.156 491 T HN 1.020 nan 8.240 nan 0.000 0.490 492 I N 2.145 122.862 120.570 0.245 0.000 2.530 492 I HA 0.586 4.765 4.170 0.016 0.000 0.297 492 I C 0.458 176.719 176.117 0.240 0.000 1.011 492 I CA -0.443 61.005 61.300 0.247 0.000 1.107 492 I CB 1.684 39.793 38.000 0.182 0.000 1.285 492 I HN 0.825 nan 8.210 nan 0.000 0.436 493 S N 4.655 120.523 115.700 0.280 0.000 2.608 493 S HA 0.341 4.820 4.470 0.016 0.000 0.261 493 S C -0.329 174.356 174.600 0.141 0.000 1.314 493 S CA -0.517 57.831 58.200 0.247 0.000 0.992 493 S CB 1.013 64.411 63.200 0.331 0.000 0.935 493 S HN 0.690 nan 8.310 nan 0.000 0.564 494 N N 1.545 120.312 118.700 0.111 0.000 2.519 494 N HA 0.457 5.207 4.740 0.016 0.000 0.286 494 N C -2.760 172.790 175.510 0.067 0.000 1.079 494 N CA -1.604 51.485 53.050 0.065 0.000 0.878 494 N CB 1.116 39.619 38.487 0.027 0.000 1.375 494 N HN 0.620 nan 8.380 nan 0.000 0.514 495 P HA 0.135 nan 4.420 nan 0.000 0.270 495 P C -0.474 176.862 177.300 0.060 0.000 1.223 495 P CA -0.181 62.951 63.100 0.053 0.000 0.785 495 P CB 0.165 31.892 31.700 0.045 0.000 0.923 496 T N -1.070 113.511 114.554 0.045 0.000 2.769 496 T HA 0.341 4.701 4.350 0.016 0.000 0.293 496 T C 0.778 175.435 174.700 -0.072 0.000 0.931 496 T CA -0.410 61.688 62.100 -0.003 0.000 1.139 496 T CB 0.372 69.222 68.868 -0.031 0.000 0.881 496 T HN 0.796 nan 8.240 nan 0.000 0.532 497 R N 1.508 121.956 120.500 -0.087 0.000 2.554 497 R HA 0.158 4.507 4.340 0.016 0.000 0.121 497 R C -0.509 175.592 176.300 -0.332 0.000 0.888 497 R CA -0.501 55.473 56.100 -0.210 0.000 2.274 497 R CB 0.212 30.385 30.300 -0.212 0.000 1.574 497 R HN 0.617 nan 8.270 nan 0.000 0.511 498 H N 0.450 119.518 119.070 -0.004 0.000 2.569 498 H HA 0.676 5.232 4.556 0.000 0.000 0.357 498 H C -1.284 174.018 175.328 -0.042 0.000 1.153 498 H CA -0.807 55.203 56.048 -0.064 0.000 1.193 498 H CB 2.886 32.553 29.762 -0.157 0.000 1.602 498 H HN -0.118 nan 8.280 nan 0.000 0.523 499 V N 3.079 123.032 119.914 0.065 0.000 2.604 499 V HA 0.237 4.367 4.120 0.016 0.000 0.305 499 V C -1.105 175.024 176.094 0.059 0.000 1.043 499 V CA -0.822 61.552 62.300 0.123 0.000 0.888 499 V CB 1.157 33.041 31.823 0.102 0.000 0.995 499 V HN 0.656 nan 8.190 nan 0.000 0.429 500 Y N 2.087 122.516 120.300 0.214 0.000 2.331 500 Y HA 0.587 5.123 4.550 -0.023 0.000 0.338 500 Y C 0.737 176.770 175.900 0.222 0.000 0.992 500 Y CA -0.730 57.486 58.100 0.192 0.000 1.121 500 Y CB 1.922 40.433 38.460 0.085 0.000 1.184 500 Y HN 0.676 nan 8.280 nan 0.000 0.469 501 T N -0.267 114.542 114.554 0.424 0.000 2.792 501 T HA 0.723 5.082 4.350 0.016 0.000 0.280 501 T C 0.061 174.955 174.700 0.323 0.000 0.990 501 T CA -0.968 61.357 62.100 0.374 0.000 0.960 501 T CB 1.474 70.647 68.868 0.509 0.000 0.939 501 T HN 0.858 nan 8.240 nan 0.000 0.439 502 G N 1.055 109.944 108.800 0.148 0.000 2.335 502 G HA2 0.609 4.578 3.960 0.016 0.000 0.314 502 G HA3 0.609 4.578 3.960 0.016 0.000 0.314 502 G C 0.226 175.089 174.900 -0.062 0.000 1.129 502 G CA -0.442 44.715 45.100 0.095 0.000 0.912 502 G HN 1.053 nan 8.290 nan 0.000 0.443 503 G N 1.116 109.856 108.800 -0.100 0.000 3.414 503 G HA2 0.444 4.414 3.960 0.016 0.000 0.189 503 G HA3 0.444 4.414 3.960 0.016 0.000 0.189 503 G C -0.348 174.641 174.900 0.149 0.000 1.329 503 G CA -0.513 44.494 45.100 -0.155 0.000 0.851 503 G HN 0.615 nan 8.290 nan 0.000 0.671 504 K N 0.387 120.830 120.400 0.072 0.000 2.281 504 K HA 0.477 4.807 4.320 0.016 0.000 0.272 504 K C 0.837 177.388 176.600 -0.081 0.000 1.048 504 K CA 0.488 56.640 56.287 -0.224 0.000 0.898 504 K CB 0.526 32.747 32.500 -0.466 0.000 1.128 504 K HN 0.950 nan 8.250 nan 0.000 0.460 505 G N 2.718 111.480 108.800 -0.064 0.000 2.347 505 G HA2 -0.342 3.628 3.960 0.016 0.000 0.247 505 G HA3 -0.342 3.628 3.960 0.016 0.000 0.247 505 G C 0.151 175.076 174.900 0.040 0.000 1.037 505 G CA 0.418 45.512 45.100 -0.010 0.000 0.622 505 G HN 0.866 nan 8.290 nan 0.000 0.521 506 C N -1.213 118.130 119.300 0.072 0.000 3.154 506 C HA 0.897 5.366 4.460 0.016 0.000 0.312 506 C C -0.048 175.012 174.990 0.117 0.000 1.349 506 C CA -0.900 58.154 59.018 0.059 0.000 1.518 506 C CB 1.800 29.548 27.740 0.015 0.000 1.934 506 C HN 0.783 nan 8.230 nan 0.000 0.462 507 V N 2.315 122.236 119.914 0.011 0.000 2.417 507 V HA 0.492 4.622 4.120 0.016 0.000 0.291 507 V C -0.037 176.040 176.094 -0.029 0.000 1.024 507 V CA -0.223 62.114 62.300 0.061 0.000 0.861 507 V CB 1.485 33.281 31.823 -0.044 0.000 0.985 507 V HN 0.903 nan 8.190 nan 0.000 0.436 508 K N 3.055 123.484 120.400 0.049 0.000 2.123 508 K HA 0.743 5.073 4.320 0.016 0.000 0.259 508 K C -1.167 175.237 176.600 -0.327 0.000 0.960 508 K CA -0.643 55.483 56.287 -0.269 0.000 0.872 508 K CB 2.230 34.459 32.500 -0.452 0.000 1.079 508 K HN 0.443 nan 8.250 nan 0.000 0.440 509 V N 2.744 122.293 119.914 -0.609 0.000 2.417 509 V HA 0.373 4.503 4.120 0.016 0.000 0.291 509 V C -1.251 174.470 176.094 -0.622 0.000 1.024 509 V CA -0.901 61.044 62.300 -0.592 0.000 0.861 509 V CB 0.642 32.115 31.823 -0.583 0.000 0.985 509 V HN 0.674 nan 8.190 nan 0.000 0.436 510 W N 1.885 123.069 121.300 -0.193 0.000 2.587 510 W HA 0.501 5.154 4.660 -0.012 0.000 0.324 510 W C -0.119 176.387 176.519 -0.022 0.000 1.040 510 W CA -0.754 56.537 57.345 -0.089 0.000 1.222 510 W CB 0.980 30.390 29.460 -0.083 0.000 1.381 510 W HN 0.424 nan 8.180 nan 0.000 0.483 511 D N 4.243 124.745 120.400 0.170 0.000 2.441 511 D HA 0.118 4.767 4.640 0.016 0.000 0.221 511 D C 0.934 177.246 176.300 0.020 0.000 1.156 511 D CA -0.191 53.799 54.000 -0.017 0.000 0.896 511 D CB 0.592 41.338 40.800 -0.090 0.000 1.028 511 D HN 0.558 nan 8.370 nan 0.000 0.509 512 I N 0.961 121.507 120.570 -0.040 0.000 3.564 512 I HA 0.001 4.180 4.170 0.016 0.000 0.294 512 I C 1.377 177.454 176.117 -0.067 0.000 1.289 512 I CA 0.010 61.282 61.300 -0.046 0.000 1.325 512 I CB -0.077 37.857 38.000 -0.110 0.000 1.039 512 I HN 0.122 nan 8.210 nan 0.000 0.474 513 S N -0.288 115.386 115.700 -0.044 0.000 2.562 513 S HA 0.011 4.490 4.470 0.016 0.000 0.221 513 S C 0.305 174.830 174.600 -0.125 0.000 0.975 513 S CA 0.024 58.178 58.200 -0.076 0.000 0.918 513 S CB -0.612 62.538 63.200 -0.083 0.000 0.772 513 S HN 0.619 nan 8.310 nan 0.000 0.531 514 H N 1.553 120.578 119.070 -0.075 0.000 2.632 514 H HA 0.434 4.993 4.556 0.005 0.000 0.258 514 H C -2.152 173.158 175.328 -0.030 0.000 1.278 514 H CA -1.883 54.139 56.048 -0.043 0.000 1.352 514 H CB 1.042 30.784 29.762 -0.033 0.000 1.418 514 H HN 0.126 nan 8.280 nan 0.000 0.513 515 P HA -0.211 nan 4.420 nan 0.000 0.218 515 P C 1.833 179.149 177.300 0.027 0.000 1.154 515 P CA 1.830 64.935 63.100 0.009 0.000 0.872 515 P CB 0.269 31.958 31.700 -0.019 0.000 0.790 516 G N -1.609 107.217 108.800 0.043 0.000 2.471 516 G HA2 -0.162 3.807 3.960 0.016 0.000 0.219 516 G HA3 -0.162 3.807 3.960 0.016 0.000 0.219 516 G C 0.654 175.585 174.900 0.052 0.000 1.125 516 G CA 0.087 45.212 45.100 0.041 0.000 0.775 516 G HN 0.289 nan 8.290 nan 0.000 0.548 517 N N 0.250 118.996 118.700 0.076 0.000 2.412 517 N HA 0.414 5.163 4.740 0.016 0.000 0.258 517 N C 1.105 176.678 175.510 0.105 0.000 1.236 517 N CA 0.792 53.891 53.050 0.082 0.000 0.882 517 N CB 1.146 39.690 38.487 0.095 0.000 1.066 517 N HN 0.337 nan 8.380 nan 0.000 0.465 518 K N -0.480 119.985 120.400 0.109 0.000 2.412 518 K HA 0.204 4.533 4.320 0.016 0.000 0.202 518 K C 0.657 177.402 176.600 0.242 0.000 1.102 518 K CA 0.437 56.808 56.287 0.140 0.000 1.027 518 K CB -0.007 32.539 32.500 0.077 0.000 0.931 518 K HN 0.670 nan 8.250 nan 0.000 0.557 519 S N 0.109 115.906 115.700 0.160 0.000 2.634 519 S HA 0.788 5.267 4.470 0.016 0.000 0.296 519 S C -3.187 171.262 174.600 -0.252 0.000 1.104 519 S CA -1.507 56.706 58.200 0.022 0.000 0.920 519 S CB 2.227 65.388 63.200 -0.064 0.000 1.111 519 S HN 0.041 nan 8.310 nan 0.000 0.493 520 P HA 0.185 nan 4.420 nan 0.000 0.272 520 P C 0.995 178.003 177.300 -0.488 0.000 1.230 520 P CA -0.625 61.873 63.100 -1.004 0.000 0.788 520 P CB 0.526 31.476 31.700 -1.250 0.000 0.949 521 V N -1.659 118.016 119.914 -0.398 0.000 3.354 521 V HA 0.199 4.329 4.120 0.016 0.000 0.258 521 V C 0.329 176.265 176.094 -0.262 0.000 1.159 521 V CA 0.831 62.979 62.300 -0.253 0.000 1.125 521 V CB -0.393 31.334 31.823 -0.160 0.000 0.774 521 V HN 0.406 nan 8.190 nan 0.000 0.464 522 S N -0.343 115.151 115.700 -0.344 0.000 2.570 522 S HA 0.619 5.099 4.470 0.016 0.000 0.270 522 S C -1.256 173.137 174.600 -0.345 0.000 1.149 522 S CA -0.626 57.399 58.200 -0.292 0.000 0.837 522 S CB 2.424 65.469 63.200 -0.260 0.000 1.124 522 S HN 0.543 nan 8.310 nan 0.000 0.465 523 Q N 1.755 121.391 119.800 -0.274 0.000 2.269 523 Q HA 0.531 4.881 4.340 0.016 0.000 0.263 523 Q C -1.995 173.850 176.000 -0.259 0.000 0.983 523 Q CA -0.518 55.122 55.803 -0.271 0.000 0.777 523 Q CB 0.899 29.500 28.738 -0.229 0.000 1.273 523 Q HN 0.691 nan 8.270 nan 0.000 0.440 524 L N 3.784 124.783 121.223 -0.373 0.000 2.262 524 L HA 0.435 4.785 4.340 0.016 0.000 0.288 524 L C -0.645 176.056 176.870 -0.282 0.000 1.035 524 L CA -0.871 53.583 54.840 -0.642 0.000 0.820 524 L CB 0.975 42.187 42.059 -1.412 0.000 1.204 524 L HN 0.508 nan 8.230 nan 0.000 0.424 525 D N 2.470 122.884 120.400 0.024 0.000 2.336 525 D HA 0.138 4.787 4.640 0.016 0.000 0.249 525 D C 0.410 176.893 176.300 0.306 0.000 1.213 525 D CA -0.172 53.903 54.000 0.126 0.000 0.870 525 D CB 1.651 42.519 40.800 0.113 0.000 1.076 525 D HN 0.579 nan 8.370 nan 0.000 0.483 526 C N 2.253 121.690 119.300 0.227 0.000 2.464 526 C HA 0.273 4.743 4.460 0.016 0.000 0.348 526 C C 1.011 176.090 174.990 0.149 0.000 1.367 526 C CA -0.178 59.013 59.018 0.288 0.000 2.012 526 C CB -0.118 27.784 27.740 0.270 0.000 2.434 526 C HN 0.488 nan 8.230 nan 0.000 0.536 527 L N -0.093 121.187 121.223 0.094 0.000 2.194 527 L HA 0.359 4.708 4.340 0.016 0.000 0.248 527 L C -0.217 176.668 176.870 0.025 0.000 1.071 527 L CA -0.532 54.340 54.840 0.052 0.000 0.901 527 L CB 0.479 42.566 42.059 0.046 0.000 1.497 527 L HN 0.174 nan 8.230 nan 0.000 0.442 528 N N 0.170 118.874 118.700 0.008 0.000 2.407 528 N HA -0.020 4.729 4.740 0.016 0.000 0.250 528 N C 0.621 176.111 175.510 -0.034 0.000 1.236 528 N CA -0.166 52.879 53.050 -0.009 0.000 0.879 528 N CB 0.661 39.141 38.487 -0.011 0.000 1.088 528 N HN 0.485 nan 8.380 nan 0.000 0.450 529 R N 1.846 122.325 120.500 -0.035 0.000 2.303 529 R HA -0.144 4.205 4.340 0.016 0.000 0.225 529 R C 0.195 176.429 176.300 -0.110 0.000 1.114 529 R CA 1.346 57.413 56.100 -0.055 0.000 1.007 529 R CB -0.043 30.236 30.300 -0.034 0.000 0.861 529 R HN 0.652 nan 8.270 nan 0.000 0.471 530 D N -0.651 119.686 120.400 -0.106 0.000 2.366 530 D HA 0.029 4.679 4.640 0.016 0.000 0.205 530 D C -0.128 176.043 176.300 -0.215 0.000 1.022 530 D CA 0.326 54.240 54.000 -0.144 0.000 0.868 530 D CB 0.206 40.966 40.800 -0.067 0.000 0.953 530 D HN 0.044 nan 8.370 nan 0.000 0.514 531 N N 0.483 119.086 118.700 -0.162 0.000 2.498 531 N HA 0.161 4.910 4.740 0.016 0.000 0.287 531 N C -0.805 174.598 175.510 -0.178 0.000 1.097 531 N CA -0.260 52.723 53.050 -0.111 0.000 0.973 531 N CB 0.761 39.243 38.487 -0.009 0.000 1.153 531 N HN 0.007 nan 8.380 nan 0.000 0.472 532 Y N 0.847 121.168 120.300 0.036 0.000 2.320 532 Y HA 0.293 4.850 4.550 0.013 0.000 0.324 532 Y C 0.844 176.767 175.900 0.038 0.000 1.190 532 Y CA -0.546 57.569 58.100 0.026 0.000 1.215 532 Y CB 0.859 39.323 38.460 0.006 0.000 1.221 532 Y HN 0.253 nan 8.280 nan 0.000 0.486 533 I N 4.129 124.827 120.570 0.213 0.000 2.474 533 I HA 0.141 4.320 4.170 0.016 0.000 0.287 533 I C 0.909 177.108 176.117 0.136 0.000 1.048 533 I CA -0.139 61.247 61.300 0.144 0.000 1.383 533 I CB 1.278 39.346 38.000 0.114 0.000 1.412 533 I HN 0.693 nan 8.210 nan 0.000 0.531 534 R N 2.484 123.058 120.500 0.123 0.000 2.316 534 R HA 0.232 4.582 4.340 0.016 0.000 0.201 534 R C 0.136 176.491 176.300 0.092 0.000 0.888 534 R CA 0.136 56.299 56.100 0.105 0.000 1.041 534 R CB 0.560 30.955 30.300 0.158 0.000 1.115 534 R HN 0.631 nan 8.270 nan 0.000 0.559 535 S N 0.020 115.778 115.700 0.096 0.000 2.535 535 S HA 0.457 4.936 4.470 0.016 0.000 0.272 535 S C -1.506 173.140 174.600 0.077 0.000 1.149 535 S CA -0.677 57.576 58.200 0.089 0.000 0.888 535 S CB 1.046 64.306 63.200 0.101 0.000 1.110 535 S HN 0.304 nan 8.310 nan 0.000 0.463 536 C N 3.337 122.678 119.300 0.068 0.000 2.642 536 C HA 0.823 5.292 4.460 0.016 0.000 0.344 536 C C -1.176 173.828 174.990 0.025 0.000 1.110 536 C CA -0.991 58.051 59.018 0.040 0.000 1.298 536 C CB 0.671 28.429 27.740 0.030 0.000 1.827 536 C HN 0.816 nan 8.230 nan 0.000 0.467 537 K N 3.073 123.479 120.400 0.009 0.000 2.378 537 K HA 0.649 4.978 4.320 0.016 0.000 0.252 537 K C -1.177 175.405 176.600 -0.030 0.000 0.931 537 K CA -0.485 55.810 56.287 0.013 0.000 0.794 537 K CB 2.594 35.129 32.500 0.058 0.000 1.181 537 K HN 0.736 nan 8.250 nan 0.000 0.425 538 L N 3.061 124.260 121.223 -0.041 0.000 2.334 538 L HA 0.302 4.651 4.340 0.016 0.000 0.277 538 L C 0.188 177.060 176.870 0.003 0.000 1.075 538 L CA -1.022 53.781 54.840 -0.061 0.000 0.804 538 L CB 0.593 42.603 42.059 -0.081 0.000 1.174 538 L HN 0.281 nan 8.230 nan 0.000 0.438 539 L N 3.943 125.168 121.223 0.004 0.000 2.452 539 L HA 0.121 4.471 4.340 0.016 0.000 0.267 539 L C -1.133 175.757 176.870 0.033 0.000 1.188 539 L CA -1.043 53.812 54.840 0.025 0.000 0.821 539 L CB 0.324 42.394 42.059 0.017 0.000 1.102 539 L HN 0.380 nan 8.230 nan 0.000 0.470 540 P HA -0.213 nan 4.420 nan 0.000 0.218 540 P C 0.785 178.105 177.300 0.034 0.000 1.152 540 P CA 1.552 64.680 63.100 0.047 0.000 0.857 540 P CB 0.201 31.931 31.700 0.050 0.000 0.787 541 D N -2.645 117.771 120.400 0.028 0.000 2.289 541 D HA 0.071 4.721 4.640 0.016 0.000 0.207 541 D C 1.352 177.670 176.300 0.029 0.000 0.966 541 D CA 0.924 54.938 54.000 0.025 0.000 0.868 541 D CB -1.014 39.798 40.800 0.019 0.000 0.943 541 D HN 0.193 nan 8.370 nan 0.000 0.514 542 G N -0.915 107.902 108.800 0.027 0.000 2.137 542 G HA2 -0.295 3.674 3.960 0.016 0.000 0.237 542 G HA3 -0.295 3.674 3.960 0.016 0.000 0.237 542 G C 0.799 175.719 174.900 0.032 0.000 1.002 542 G CA 0.171 45.289 45.100 0.031 0.000 0.702 542 G HN 0.436 nan 8.290 nan 0.000 0.515 543 C N 0.432 119.747 119.300 0.024 0.000 3.038 543 C HA 0.547 5.016 4.460 0.016 0.000 0.279 543 C C 1.153 176.159 174.990 0.027 0.000 1.276 543 C CA 0.851 59.886 59.018 0.028 0.000 1.697 543 C CB -0.491 27.262 27.740 0.023 0.000 2.032 543 C HN 0.608 nan 8.230 nan 0.000 0.636 544 T N 0.968 115.530 114.554 0.014 0.000 2.933 544 T HA 0.569 4.929 4.350 0.016 0.000 0.305 544 T C -1.353 173.343 174.700 -0.007 0.000 1.092 544 T CA -0.248 61.866 62.100 0.022 0.000 1.008 544 T CB 2.247 71.126 68.868 0.018 0.000 1.102 544 T HN -0.015 nan 8.240 nan 0.000 0.469 545 L N 2.958 124.195 121.223 0.024 0.000 2.385 545 L HA 0.729 5.078 4.340 0.016 0.000 0.273 545 L C -1.522 175.399 176.870 0.085 0.000 0.990 545 L CA -0.645 54.176 54.840 -0.031 0.000 0.821 545 L CB 1.103 43.065 42.059 -0.161 0.000 1.279 545 L HN 0.671 nan 8.230 nan 0.000 0.412 546 I N 5.530 126.126 120.570 0.042 0.000 2.378 546 I HA 0.500 4.679 4.170 0.016 0.000 0.291 546 I C -0.882 175.276 176.117 0.069 0.000 0.992 546 I CA -0.902 60.436 61.300 0.064 0.000 1.154 546 I CB 1.854 39.863 38.000 0.015 0.000 1.315 546 I HN 0.262 nan 8.210 nan 0.000 0.448 547 V N 4.898 124.880 119.914 0.115 0.000 2.540 547 V HA 0.775 4.904 4.120 0.016 0.000 0.302 547 V C 0.320 176.460 176.094 0.076 0.000 1.035 547 V CA -0.434 61.928 62.300 0.103 0.000 0.873 547 V CB 1.657 33.569 31.823 0.150 0.000 0.992 547 V HN 0.921 nan 8.190 nan 0.000 0.428 548 G N 1.666 110.507 108.800 0.069 0.000 2.574 548 G HA2 0.880 4.850 3.960 0.016 0.000 0.299 548 G HA3 0.880 4.850 3.960 0.016 0.000 0.299 548 G C -0.364 174.588 174.900 0.087 0.000 1.298 548 G CA -0.093 45.043 45.100 0.059 0.000 0.952 548 G HN 1.182 nan 8.290 nan 0.000 0.477 549 G N -0.795 108.059 108.800 0.089 0.000 2.510 549 G HA2 0.408 4.377 3.960 0.016 0.000 0.277 549 G HA3 0.408 4.377 3.960 0.016 0.000 0.277 549 G C -0.938 174.035 174.900 0.122 0.000 1.223 549 G CA -0.727 44.447 45.100 0.124 0.000 0.887 549 G HN 0.536 nan 8.290 nan 0.000 0.485 550 E N 0.897 121.184 120.200 0.144 0.000 2.323 550 E HA 0.467 4.826 4.350 0.016 0.000 0.313 550 E C 0.206 176.852 176.600 0.078 0.000 1.236 550 E CA 0.443 56.923 56.400 0.133 0.000 1.333 550 E CB 0.034 29.830 29.700 0.160 0.000 1.138 550 E HN 0.786 nan 8.360 nan 0.000 0.492 551 A N 0.099 122.952 122.820 0.054 0.000 2.586 551 A HA 0.356 4.685 4.320 0.016 0.000 0.291 551 A C 0.295 177.887 177.584 0.015 0.000 1.062 551 A CA -0.769 51.286 52.037 0.031 0.000 0.666 551 A CB 1.208 20.225 19.000 0.028 0.000 1.281 551 A HN 0.149 nan 8.150 nan 0.000 0.421 552 S N 0.331 116.036 115.700 0.009 0.000 2.603 552 S HA 0.156 4.635 4.470 0.016 0.000 0.220 552 S C 0.714 175.307 174.600 -0.011 0.000 0.967 552 S CA 0.994 59.199 58.200 0.008 0.000 0.920 552 S CB -0.410 62.799 63.200 0.015 0.000 0.773 552 S HN 1.228 nan 8.310 nan 0.000 0.529 553 T N 0.260 114.796 114.554 -0.031 0.000 2.829 553 T HA 0.704 5.063 4.350 0.016 0.000 0.280 553 T C -0.621 174.023 174.700 -0.094 0.000 0.999 553 T CA -0.839 61.213 62.100 -0.080 0.000 0.983 553 T CB 1.214 70.039 68.868 -0.071 0.000 0.968 553 T HN 0.022 nan 8.240 nan 0.000 0.446 554 L N 3.217 124.328 121.223 -0.187 0.000 2.296 554 L HA 0.557 4.907 4.340 0.016 0.000 0.286 554 L C 0.517 177.290 176.870 -0.162 0.000 1.023 554 L CA -0.928 53.810 54.840 -0.170 0.000 0.812 554 L CB 1.830 43.712 42.059 -0.296 0.000 1.223 554 L HN 0.942 nan 8.230 nan 0.000 0.421 555 S N 3.520 119.194 115.700 -0.042 0.000 2.508 555 S HA 0.698 5.178 4.470 0.016 0.000 0.284 555 S C -0.469 174.115 174.600 -0.028 0.000 1.192 555 S CA -0.741 57.417 58.200 -0.070 0.000 1.070 555 S CB 1.464 64.705 63.200 0.069 0.000 1.004 555 S HN 0.448 nan 8.310 nan 0.000 0.493 556 I N 2.596 123.048 120.570 -0.196 0.000 2.355 556 I HA 0.362 4.541 4.170 0.016 0.000 0.288 556 I C -1.145 174.850 176.117 -0.204 0.000 0.999 556 I CA -0.523 60.716 61.300 -0.102 0.000 1.163 556 I CB 0.823 38.748 38.000 -0.125 0.000 1.316 556 I HN 0.659 nan 8.210 nan 0.000 0.454 557 W N 4.846 126.111 121.300 -0.058 0.000 2.520 557 W HA 0.315 4.991 4.660 0.028 0.000 0.323 557 W C 0.156 176.651 176.519 -0.040 0.000 1.062 557 W CA -0.486 56.833 57.345 -0.043 0.000 1.215 557 W CB 0.822 30.263 29.460 -0.033 0.000 1.340 557 W HN 0.330 nan 8.180 nan 0.000 0.516 558 D N 3.405 123.901 120.400 0.160 0.000 2.313 558 D HA 0.160 4.810 4.640 0.016 0.000 0.239 558 D C 0.014 176.388 176.300 0.123 0.000 1.142 558 D CA -0.079 53.977 54.000 0.094 0.000 0.847 558 D CB 1.026 41.848 40.800 0.038 0.000 1.082 558 D HN 0.473 nan 8.370 nan 0.000 0.480 559 L N 2.938 124.216 121.223 0.093 0.000 2.783 559 L HA 0.331 4.681 4.340 0.016 0.000 0.236 559 L C 0.811 177.711 176.870 0.051 0.000 1.225 559 L CA -0.428 54.459 54.840 0.079 0.000 1.026 559 L CB 0.069 42.172 42.059 0.074 0.000 1.314 559 L HN 0.257 nan 8.230 nan 0.000 0.489 560 A N 0.208 123.055 122.820 0.044 0.000 2.295 560 A HA 0.796 5.125 4.320 0.016 0.000 0.318 560 A C 0.608 178.207 177.584 0.026 0.000 1.134 560 A CA -0.192 51.864 52.037 0.032 0.000 0.827 560 A CB 0.839 19.854 19.000 0.025 0.000 1.136 560 A HN 0.277 nan 8.150 nan 0.000 0.493 565 R N 1.279 121.954 120.500 0.290 0.000 2.771 565 R HA 0.781 5.130 4.340 0.016 0.000 0.274 565 R C -0.853 175.396 176.300 -0.086 0.000 0.987 565 R CA -1.153 55.042 56.100 0.159 0.000 0.908 565 R CB 1.499 31.820 30.300 0.034 0.000 1.213 565 R HN 0.307 nan 8.270 nan 0.000 0.468 566 I N 2.729 122.978 120.570 -0.536 0.000 2.578 566 I HA 0.008 4.187 4.170 0.016 0.000 0.286 566 I C 0.922 176.775 176.117 -0.440 0.000 1.126 566 I CA 0.397 61.148 61.300 -0.914 0.000 1.380 566 I CB 0.650 38.092 38.000 -0.930 0.000 1.408 566 I HN 0.885 nan 8.210 nan 0.000 0.532 567 K N 6.107 126.292 120.400 -0.357 0.000 2.098 567 K HA 0.372 4.702 4.320 0.016 0.000 0.203 567 K C 0.329 176.814 176.600 -0.192 0.000 1.051 567 K CA 0.888 57.056 56.287 -0.198 0.000 0.957 567 K CB 0.191 32.619 32.500 -0.121 0.000 0.738 567 K HN 0.783 nan 8.250 nan 0.000 0.447 568 A N 0.209 122.884 122.820 -0.242 0.000 2.540 568 A HA 0.484 4.813 4.320 0.016 0.000 0.291 568 A C -1.803 175.636 177.584 -0.242 0.000 1.083 568 A CA -0.855 51.061 52.037 -0.202 0.000 0.650 568 A CB 1.139 20.054 19.000 -0.141 0.000 1.292 568 A HN 0.170 nan 8.150 nan 0.000 0.435 569 E N -0.105 119.967 120.200 -0.213 0.000 2.314 569 E HA 0.576 4.936 4.350 0.016 0.000 0.272 569 E C -1.618 174.815 176.600 -0.278 0.000 0.884 569 E CA -0.571 55.688 56.400 -0.234 0.000 0.753 569 E CB 2.391 31.975 29.700 -0.192 0.000 1.213 569 E HN 0.493 nan 8.360 nan 0.000 0.432 570 L N 2.379 123.354 121.223 -0.413 0.000 2.294 570 L HA 0.407 4.757 4.340 0.016 0.000 0.283 570 L C -0.461 176.099 176.870 -0.516 0.000 1.015 570 L CA -0.577 53.832 54.840 -0.719 0.000 0.831 570 L CB 1.407 42.632 42.059 -1.391 0.000 1.217 570 L HN 0.454 nan 8.230 nan 0.000 0.420 571 T N 1.346 115.754 114.554 -0.243 0.000 2.743 571 T HA 0.372 4.732 4.350 0.016 0.000 0.292 571 T C 0.266 175.067 174.700 0.168 0.000 0.972 571 T CA -0.527 61.547 62.100 -0.043 0.000 0.967 571 T CB 1.266 70.129 68.868 -0.007 0.000 0.926 571 T HN 0.693 nan 8.240 nan 0.000 0.459 572 S N 1.601 117.409 115.700 0.179 0.000 2.718 572 S HA 0.480 4.960 4.470 0.016 0.000 0.300 572 S C 1.199 175.870 174.600 0.117 0.000 1.117 572 S CA -0.579 57.782 58.200 0.269 0.000 1.002 572 S CB 1.464 64.859 63.200 0.324 0.000 1.092 572 S HN 0.548 nan 8.310 nan 0.000 0.542 573 S N -0.119 115.630 115.700 0.081 0.000 2.548 573 S HA 0.409 4.889 4.470 0.016 0.000 0.215 573 S C 0.779 175.395 174.600 0.026 0.000 0.976 573 S CA -0.083 58.141 58.200 0.040 0.000 0.908 573 S CB -0.563 62.649 63.200 0.020 0.000 0.781 573 S HN 1.125 nan 8.310 nan 0.000 0.519 574 A N 3.403 126.241 122.820 0.030 0.000 2.354 574 A HA 0.554 4.884 4.320 0.016 0.000 0.269 574 A C -0.834 176.748 177.584 -0.004 0.000 1.109 574 A CA -1.698 50.340 52.037 0.002 0.000 0.800 574 A CB 0.441 19.433 19.000 -0.012 0.000 1.045 574 A HN 0.225 nan 8.150 nan 0.000 0.489 575 P HA 0.029 nan 4.420 nan 0.000 0.221 575 P C 0.333 177.623 177.300 -0.016 0.000 1.150 575 P CA 1.882 64.979 63.100 -0.005 0.000 0.800 575 P CB 0.215 31.920 31.700 0.008 0.000 0.787 576 A N -1.519 121.254 122.820 -0.078 0.000 2.612 576 A HA 0.527 4.856 4.320 0.016 0.000 0.293 576 A C -1.439 176.016 177.584 -0.215 0.000 1.075 576 A CA -0.505 51.474 52.037 -0.097 0.000 0.680 576 A CB 1.053 20.033 19.000 -0.034 0.000 1.279 576 A HN 0.159 nan 8.150 nan 0.000 0.411 577 C N 0.492 119.732 119.300 -0.100 0.000 2.351 577 C HA 0.763 5.232 4.460 0.016 0.000 0.326 577 C C 0.234 175.279 174.990 0.091 0.000 1.272 577 C CA -0.370 58.611 59.018 -0.062 0.000 1.650 577 C CB -0.682 27.074 27.740 0.027 0.000 2.257 577 C HN 0.825 nan 8.230 nan 0.000 0.505 578 Y N 3.286 123.618 120.300 0.053 0.000 2.462 578 Y HA 0.444 5.003 4.550 0.014 0.000 0.253 578 Y C 1.205 177.132 175.900 0.046 0.000 1.095 578 Y CA 0.109 58.232 58.100 0.039 0.000 1.283 578 Y CB 0.455 38.932 38.460 0.028 0.000 1.138 578 Y HN 0.864 nan 8.280 nan 0.000 0.522 579 A N 0.481 123.426 122.820 0.209 0.000 2.599 579 A HA 0.682 5.011 4.320 0.016 0.000 0.294 579 A C -1.937 175.735 177.584 0.147 0.000 1.055 579 A CA -0.575 51.557 52.037 0.159 0.000 0.683 579 A CB 0.982 20.076 19.000 0.156 0.000 1.278 579 A HN 0.114 nan 8.150 nan 0.000 0.412 580 L N 0.213 121.520 121.223 0.140 0.000 2.371 580 L HA 0.926 5.275 4.340 0.016 0.000 0.262 580 L C 0.061 177.033 176.870 0.171 0.000 1.006 580 L CA -0.742 54.190 54.840 0.153 0.000 0.818 580 L CB 2.384 44.513 42.059 0.118 0.000 1.354 580 L HN 1.168 nan 8.230 nan 0.000 0.415 581 A N 2.289 125.247 122.820 0.231 0.000 2.486 581 A HA 0.824 5.154 4.320 0.016 0.000 0.300 581 A C -1.394 176.391 177.584 0.335 0.000 1.048 581 A CA -0.433 51.755 52.037 0.251 0.000 0.696 581 A CB 1.577 20.709 19.000 0.220 0.000 1.278 581 A HN 0.414 nan 8.150 nan 0.000 0.405 582 I N 2.107 122.829 120.570 0.253 0.000 2.441 582 I HA 0.375 4.555 4.170 0.016 0.000 0.295 582 I C 1.041 177.314 176.117 0.261 0.000 0.994 582 I CA -0.322 61.109 61.300 0.219 0.000 1.144 582 I CB 1.457 39.535 38.000 0.129 0.000 1.314 582 I HN 0.817 nan 8.210 nan 0.000 0.445 583 S N 5.944 121.811 115.700 0.277 0.000 2.579 583 S HA 0.218 4.697 4.470 0.016 0.000 0.275 583 S C -1.817 172.879 174.600 0.161 0.000 1.345 583 S CA -0.698 57.672 58.200 0.284 0.000 1.031 583 S CB 0.581 63.924 63.200 0.238 0.000 0.892 583 S HN 0.445 nan 8.310 nan 0.000 0.529 584 P HA -0.132 nan 4.420 nan 0.000 0.217 584 P C 0.535 177.881 177.300 0.077 0.000 1.148 584 P CA 1.610 64.767 63.100 0.096 0.000 0.828 584 P CB -0.196 31.552 31.700 0.080 0.000 0.783 585 D N -2.818 117.626 120.400 0.074 0.000 2.328 585 D HA 0.047 4.696 4.640 0.016 0.000 0.226 585 D C 0.323 176.647 176.300 0.040 0.000 1.066 585 D CA 0.149 54.180 54.000 0.051 0.000 0.861 585 D CB -0.712 40.114 40.800 0.045 0.000 0.912 585 D HN -0.132 nan 8.370 nan 0.000 0.521 586 S N -1.098 114.633 115.700 0.052 0.000 3.270 586 S HA -0.261 4.219 4.470 0.016 0.000 0.293 586 S C 1.070 175.680 174.600 0.018 0.000 1.278 586 S CA 1.194 59.417 58.200 0.037 0.000 1.038 586 S CB -1.556 61.659 63.200 0.025 0.000 1.218 586 S HN 0.569 nan 8.310 nan 0.000 0.659 587 K N -0.195 120.215 120.400 0.016 0.000 2.356 587 K HA 0.284 4.614 4.320 0.016 0.000 0.195 587 K C 0.328 176.917 176.600 -0.017 0.000 1.037 587 K CA 0.641 56.930 56.287 0.002 0.000 1.014 587 K CB 0.554 33.059 32.500 0.008 0.000 0.815 587 K HN 0.309 nan 8.250 nan 0.000 0.507 588 V N 0.543 120.426 119.914 -0.051 0.000 2.876 588 V HA 0.245 4.375 4.120 0.016 0.000 0.312 588 V C -1.032 174.936 176.094 -0.210 0.000 1.085 588 V CA -1.221 60.975 62.300 -0.174 0.000 0.945 588 V CB 2.152 33.776 31.823 -0.332 0.000 1.017 588 V HN 0.184 nan 8.190 nan 0.000 0.428 589 C N 4.741 123.905 119.300 -0.226 0.000 2.369 589 C HA 0.780 5.250 4.460 0.016 0.000 0.322 589 C C -0.812 174.062 174.990 -0.192 0.000 1.258 589 C CA -0.693 58.263 59.018 -0.102 0.000 1.487 589 C CB -0.233 27.515 27.740 0.014 0.000 2.165 589 C HN 0.664 nan 8.230 nan 0.000 0.483 590 F N 3.947 123.956 119.950 0.099 0.000 2.420 590 F HA 0.560 5.095 4.527 0.013 0.000 0.342 590 F C 0.727 176.586 175.800 0.098 0.000 1.113 590 F CA -0.049 57.990 58.000 0.064 0.000 1.059 590 F CB 1.711 40.736 39.000 0.042 0.000 1.128 590 F HN 0.585 nan 8.300 nan 0.000 0.475 591 S N 2.555 118.408 115.700 0.256 0.000 2.519 591 S HA 0.478 4.958 4.470 0.016 0.000 0.309 591 S C -0.986 173.694 174.600 0.132 0.000 1.100 591 S CA -0.622 57.696 58.200 0.198 0.000 1.059 591 S CB 0.497 63.840 63.200 0.239 0.000 1.008 591 S HN 0.719 nan 8.310 nan 0.000 0.478 592 C N 5.446 124.816 119.300 0.116 0.000 2.442 592 C HA 0.427 4.897 4.460 0.016 0.000 0.362 592 C C 0.776 175.760 174.990 -0.010 0.000 1.242 592 C CA -0.805 58.261 59.018 0.080 0.000 1.741 592 C CB -1.952 25.863 27.740 0.125 0.000 2.378 592 C HN 0.880 nan 8.230 nan 0.000 0.549 593 C N 2.880 122.153 119.300 -0.046 0.000 2.459 593 C HA 0.293 4.762 4.460 0.016 0.000 0.374 593 C C 1.992 176.813 174.990 -0.282 0.000 1.241 593 C CA -0.350 58.578 59.018 -0.149 0.000 2.352 593 C CB 1.058 28.759 27.740 -0.065 0.000 2.490 593 C HN 1.001 nan 8.230 nan 0.000 0.583 594 S N 0.550 115.961 115.700 -0.481 0.000 2.474 594 S HA -0.172 4.307 4.470 0.016 0.000 0.235 594 S C 0.781 175.322 174.600 -0.098 0.000 0.997 594 S CA 1.616 59.513 58.200 -0.504 0.000 0.949 594 S CB -0.569 62.360 63.200 -0.453 0.000 0.766 594 S HN 0.920 nan 8.310 nan 0.000 0.517 595 D N -0.239 120.127 120.400 -0.057 0.000 2.339 595 D HA 0.365 5.014 4.640 0.016 0.000 0.217 595 D C 1.422 177.762 176.300 0.067 0.000 1.050 595 D CA 0.517 54.529 54.000 0.020 0.000 0.856 595 D CB -0.388 40.421 40.800 0.015 0.000 0.922 595 D HN 0.499 nan 8.370 nan 0.000 0.518 596 G N -0.323 108.520 108.800 0.071 0.000 2.234 596 G HA2 -0.277 3.692 3.960 0.016 0.000 0.235 596 G HA3 -0.277 3.692 3.960 0.016 0.000 0.235 596 G C 0.152 175.159 174.900 0.178 0.000 0.997 596 G CA -0.209 44.987 45.100 0.160 0.000 0.623 596 G HN 0.351 nan 8.290 nan 0.000 0.514 597 N N 0.842 119.595 118.700 0.088 0.000 2.503 597 N HA 0.473 5.222 4.740 0.016 0.000 0.267 597 N C 0.107 175.620 175.510 0.004 0.000 1.214 597 N CA 0.088 53.165 53.050 0.046 0.000 0.959 597 N CB 0.702 39.186 38.487 -0.005 0.000 1.142 597 N HN 0.156 nan 8.380 nan 0.000 0.455 598 I N 1.169 121.697 120.570 -0.070 0.000 2.354 598 I HA 0.281 4.460 4.170 0.016 0.000 0.286 598 I C 0.352 176.324 176.117 -0.241 0.000 1.007 598 I CA -1.117 60.120 61.300 -0.105 0.000 1.167 598 I CB 0.201 38.117 38.000 -0.142 0.000 1.320 598 I HN 0.351 nan 8.210 nan 0.000 0.458 599 A N 6.808 129.531 122.820 -0.161 0.000 2.331 599 A HA 0.635 4.964 4.320 0.016 0.000 0.283 599 A C -0.209 177.156 177.584 -0.365 0.000 1.142 599 A CA -0.382 51.470 52.037 -0.308 0.000 0.812 599 A CB 0.736 19.632 19.000 -0.173 0.000 1.074 599 A HN 0.455 nan 8.150 nan 0.000 0.497 600 V N 2.790 122.339 119.914 -0.609 0.000 2.313 600 V HA 0.267 4.396 4.120 0.016 0.000 0.278 600 V C -1.010 174.733 176.094 -0.586 0.000 1.017 600 V CA -0.266 61.675 62.300 -0.599 0.000 0.823 600 V CB 0.276 31.724 31.823 -0.625 0.000 1.010 600 V HN 0.882 nan 8.190 nan 0.000 0.443 601 W N 2.434 123.532 121.300 -0.335 0.000 2.433 601 W HA 0.453 5.124 4.660 0.017 0.000 0.315 601 W C 0.232 176.627 176.519 -0.207 0.000 1.087 601 W CA -0.518 56.693 57.345 -0.224 0.000 1.205 601 W CB 1.024 30.385 29.460 -0.165 0.000 1.288 601 W HN 0.446 nan 8.180 nan 0.000 0.504 602 D N 3.848 124.304 120.400 0.094 0.000 2.393 602 D HA 0.089 4.738 4.640 0.016 0.000 0.232 602 D C 0.949 177.316 176.300 0.111 0.000 1.192 602 D CA 0.100 54.130 54.000 0.051 0.000 0.882 602 D CB 0.841 41.652 40.800 0.018 0.000 1.038 602 D HN 0.429 nan 8.370 nan 0.000 0.499 603 L N 2.895 124.167 121.223 0.081 0.000 2.127 603 L HA -0.190 4.159 4.340 0.016 0.000 0.211 603 L C 2.229 179.163 176.870 0.106 0.000 1.089 603 L CA 0.941 55.820 54.840 0.065 0.000 0.757 603 L CB -0.487 41.587 42.059 0.025 0.000 0.899 603 L HN 0.635 nan 8.230 nan 0.000 0.434 604 H N 1.324 120.393 119.070 -0.002 0.000 2.319 604 H HA -0.169 4.397 4.556 0.016 0.000 0.299 604 H C 1.319 176.645 175.328 -0.004 0.000 1.092 604 H CA 1.758 57.802 56.048 -0.006 0.000 1.302 604 H CB 0.292 30.050 29.762 -0.005 0.000 1.373 604 H HN 0.490 nan 8.280 nan 0.000 0.497 605 N N -0.064 118.650 118.700 0.023 0.000 2.234 605 N HA 0.022 4.772 4.740 0.016 0.000 0.227 605 N C -0.628 174.892 175.510 0.017 0.000 1.151 605 N CA -0.049 52.965 53.050 -0.061 0.000 0.865 605 N CB 0.396 38.804 38.487 -0.133 0.000 1.066 605 N HN 0.191 nan 8.380 nan 0.000 0.515 606 Q N -0.669 119.171 119.800 0.066 0.000 2.416 606 Q HA -0.176 4.173 4.340 0.016 0.000 0.319 606 Q C -0.980 175.172 176.000 0.253 0.000 1.318 606 Q CA 1.127 56.999 55.803 0.115 0.000 0.915 606 Q CB -2.368 26.377 28.738 0.012 0.000 1.184 606 Q HN 0.489 nan 8.270 nan 0.000 0.444 607 T N -0.023 114.676 114.554 0.241 0.000 2.863 607 T HA 0.583 4.942 4.350 0.016 0.000 0.285 607 T C -0.583 174.088 174.700 -0.048 0.000 1.009 607 T CA -0.900 61.280 62.100 0.134 0.000 0.989 607 T CB 1.298 70.169 68.868 0.005 0.000 1.004 607 T HN 0.245 nan 8.240 nan 0.000 0.455 608 L N 4.883 125.851 121.223 -0.423 0.000 2.342 608 L HA 0.301 4.651 4.340 0.016 0.000 0.285 608 L C 1.158 177.751 176.870 -0.461 0.000 1.095 608 L CA 0.068 54.391 54.840 -0.863 0.000 0.843 608 L CB 0.134 41.536 42.059 -1.095 0.000 1.201 608 L HN 0.619 nan 8.230 nan 0.000 0.445 609 V N 2.145 121.829 119.914 -0.384 0.000 3.052 609 V HA 0.324 4.453 4.120 0.016 0.000 0.254 609 V C 1.052 176.992 176.094 -0.256 0.000 1.100 609 V CA 0.319 62.468 62.300 -0.252 0.000 1.112 609 V CB -0.693 31.022 31.823 -0.180 0.000 0.738 609 V HN 0.809 nan 8.190 nan 0.000 0.469 610 R N -0.470 119.811 120.500 -0.364 0.000 2.716 610 R HA 0.523 4.872 4.340 0.016 0.000 0.271 610 R C -1.777 174.234 176.300 -0.483 0.000 1.028 610 R CA -0.529 55.364 56.100 -0.345 0.000 0.883 610 R CB 1.875 31.997 30.300 -0.295 0.000 1.250 610 R HN 0.412 nan 8.270 nan 0.000 0.465 611 Q N 2.860 122.430 119.800 -0.382 0.000 2.269 611 Q HA 0.306 4.655 4.340 0.016 0.000 0.263 611 Q C -1.705 174.186 176.000 -0.181 0.000 0.983 611 Q CA -0.434 55.151 55.803 -0.363 0.000 0.777 611 Q CB 1.241 29.841 28.738 -0.230 0.000 1.273 611 Q HN 0.536 nan 8.270 nan 0.000 0.440 612 F N 3.498 123.289 119.950 -0.266 0.000 2.404 612 F HA 0.280 4.816 4.527 0.015 0.000 0.359 612 F C 0.554 176.166 175.800 -0.313 0.000 1.134 612 F CA -0.661 57.078 58.000 -0.435 0.000 1.160 612 F CB 0.958 39.314 39.000 -1.074 0.000 1.186 612 F HN 0.344 nan 8.300 nan 0.000 0.526 613 Q N 2.113 121.999 119.800 0.143 0.000 2.241 613 Q HA 0.581 4.931 4.340 0.016 0.000 0.254 613 Q C 0.540 176.746 176.000 0.343 0.000 0.917 613 Q CA -0.297 55.614 55.803 0.181 0.000 0.919 613 Q CB 2.244 31.056 28.738 0.124 0.000 1.237 613 Q HN 0.973 nan 8.270 nan 0.000 0.434 614 G N 0.758 109.748 108.800 0.316 0.000 4.308 614 G HA2 -0.090 3.879 3.960 0.016 0.000 0.198 614 G HA3 -0.090 3.879 3.960 0.016 0.000 0.198 614 G C -0.272 174.721 174.900 0.154 0.000 0.980 614 G CA -0.503 44.748 45.100 0.252 0.000 0.961 614 G HN 0.593 nan 8.290 nan 0.000 0.318 615 H N 2.347 121.592 119.070 0.292 0.000 3.070 615 H HA 0.175 4.741 4.556 0.016 0.000 0.313 615 H C 1.710 177.131 175.328 0.156 0.000 0.997 615 H CA 1.351 57.529 56.048 0.217 0.000 1.438 615 H CB 1.421 31.325 29.762 0.236 0.000 1.455 615 H HN 0.423 nan 8.280 nan 0.000 0.575 616 T N -0.623 114.080 114.554 0.249 0.000 3.100 616 T HA 0.020 4.379 4.350 0.016 0.000 0.253 616 T C 0.517 175.317 174.700 0.165 0.000 1.118 616 T CA -0.006 62.196 62.100 0.170 0.000 1.058 616 T CB 0.540 69.484 68.868 0.126 0.000 0.953 616 T HN 0.439 nan 8.240 nan 0.000 0.515 617 D N -0.137 120.385 120.400 0.202 0.000 2.592 617 D HA 0.485 5.134 4.640 0.016 0.000 0.263 617 D C 0.070 176.477 176.300 0.179 0.000 1.132 617 D CA -0.455 53.649 54.000 0.173 0.000 0.996 617 D CB 1.886 42.785 40.800 0.166 0.000 1.442 617 D HN 0.198 nan 8.370 nan 0.000 0.486 618 G N -0.118 108.797 108.800 0.191 0.000 2.368 618 G HA2 0.398 4.368 3.960 0.016 0.000 0.233 618 G HA3 0.398 4.368 3.960 0.016 0.000 0.233 618 G C -0.093 174.903 174.900 0.161 0.000 1.267 618 G CA 0.361 45.592 45.100 0.217 0.000 0.873 618 G HN 0.435 nan 8.290 nan 0.000 0.539 619 A N 1.759 124.631 122.820 0.087 0.000 2.320 619 A HA 0.546 4.876 4.320 0.016 0.000 0.287 619 A C 1.333 179.026 177.584 0.181 0.000 1.181 619 A CA 0.222 52.235 52.037 -0.040 0.000 0.831 619 A CB 0.762 19.750 19.000 -0.021 0.000 1.102 619 A HN 1.406 nan 8.150 nan 0.000 0.513 620 S N 0.449 116.232 115.700 0.138 0.000 2.502 620 S HA 0.219 4.698 4.470 0.016 0.000 0.215 620 S C 0.615 175.303 174.600 0.147 0.000 1.009 620 S CA 0.514 58.822 58.200 0.180 0.000 0.908 620 S CB -1.057 62.233 63.200 0.149 0.000 0.801 620 S HN 1.594 nan 8.310 nan 0.000 0.505 621 C N -0.585 118.796 119.300 0.134 0.000 3.321 621 C HA 0.896 5.366 4.460 0.016 0.000 0.329 621 C C -1.017 174.070 174.990 0.162 0.000 1.394 621 C CA -1.307 57.794 59.018 0.137 0.000 1.291 621 C CB 0.611 28.422 27.740 0.120 0.000 1.606 621 C HN 0.572 nan 8.230 nan 0.000 0.463 622 I N 0.489 121.155 120.570 0.160 0.000 2.947 622 I HA 0.716 4.895 4.170 0.016 0.000 0.301 622 I C -2.279 173.933 176.117 0.157 0.000 1.453 622 I CA 0.224 61.631 61.300 0.179 0.000 0.984 622 I CB 2.158 40.250 38.000 0.153 0.000 1.333 622 I HN 0.992 nan 8.210 nan 0.000 0.475 623 D N 4.016 124.517 120.400 0.169 0.000 2.653 623 D HA 0.552 5.201 4.640 0.016 0.000 0.258 623 D C -1.616 174.745 176.300 0.100 0.000 1.252 623 D CA -0.169 53.910 54.000 0.131 0.000 0.777 623 D CB 2.443 43.336 40.800 0.156 0.000 1.339 623 D HN 0.436 nan 8.370 nan 0.000 0.422 624 I N 1.167 121.747 120.570 0.015 0.000 2.493 624 I HA 0.319 4.498 4.170 0.016 0.000 0.298 624 I C 0.847 176.820 176.117 -0.240 0.000 0.998 624 I CA -0.819 60.439 61.300 -0.070 0.000 1.137 624 I CB 1.875 39.831 38.000 -0.073 0.000 1.310 624 I HN 0.358 nan 8.210 nan 0.000 0.445 625 S N 3.665 119.119 115.700 -0.409 0.000 2.572 625 S HA -0.025 4.454 4.470 0.016 0.000 0.267 625 S C 1.157 175.458 174.600 -0.497 0.000 1.361 625 S CA -0.408 57.182 58.200 -1.017 0.000 1.009 625 S CB 0.406 63.246 63.200 -0.600 0.000 0.888 625 S HN 0.810 nan 8.310 nan 0.000 0.553 626 N N 1.611 120.084 118.700 -0.379 0.000 2.289 626 N HA -0.201 4.549 4.740 0.016 0.000 0.184 626 N C 0.741 176.220 175.510 -0.051 0.000 1.016 626 N CA 1.528 54.527 53.050 -0.084 0.000 0.872 626 N CB -0.827 37.683 38.487 0.038 0.000 0.973 626 N HN 0.858 nan 8.380 nan 0.000 0.433 627 D N -0.959 119.404 120.400 -0.062 0.000 2.355 627 D HA 0.099 4.749 4.640 0.016 0.000 0.218 627 D C 1.323 177.612 176.300 -0.019 0.000 1.004 627 D CA 0.665 54.652 54.000 -0.020 0.000 0.880 627 D CB -0.608 40.190 40.800 -0.004 0.000 0.911 627 D HN 0.380 nan 8.370 nan 0.000 0.528 628 G N 0.260 109.032 108.800 -0.048 0.000 2.155 628 G HA2 -0.350 3.619 3.960 0.016 0.000 0.257 628 G HA3 -0.350 3.619 3.960 0.016 0.000 0.257 628 G C 1.048 175.950 174.900 0.003 0.000 0.983 628 G CA 1.219 46.309 45.100 -0.016 0.000 0.676 628 G HN 0.663 nan 8.290 nan 0.000 0.528 629 T N -3.276 111.270 114.554 -0.013 0.000 3.022 629 T HA 0.462 4.822 4.350 0.016 0.000 0.250 629 T C 0.811 175.501 174.700 -0.017 0.000 1.060 629 T CA 0.885 62.987 62.100 0.003 0.000 1.013 629 T CB 0.615 69.486 68.868 0.004 0.000 0.982 629 T HN 0.450 nan 8.240 nan 0.000 0.508 630 K N 0.398 120.772 120.400 -0.044 0.000 2.385 630 K HA 0.699 5.028 4.320 0.016 0.000 0.248 630 K C -1.830 174.726 176.600 -0.074 0.000 0.955 630 K CA -1.009 55.234 56.287 -0.072 0.000 0.816 630 K CB 2.525 34.999 32.500 -0.043 0.000 1.250 630 K HN 0.030 nan 8.250 nan 0.000 0.434 631 L N 1.523 122.678 121.223 -0.113 0.000 2.346 631 L HA 0.569 4.919 4.340 0.016 0.000 0.274 631 L C -1.945 174.935 176.870 0.017 0.000 1.007 631 L CA -0.189 54.627 54.840 -0.042 0.000 0.818 631 L CB 1.078 43.067 42.059 -0.118 0.000 1.284 631 L HN 0.566 nan 8.230 nan 0.000 0.424 632 W N 3.012 124.404 121.300 0.153 0.000 2.739 632 W HA 0.711 5.381 4.660 0.015 0.000 0.331 632 W C -0.525 176.165 176.519 0.285 0.000 1.049 632 W CA -0.342 57.150 57.345 0.245 0.000 1.234 632 W CB 2.305 31.893 29.460 0.213 0.000 1.404 632 W HN 0.635 nan 8.180 nan 0.000 0.477 633 T N -0.143 114.768 114.554 0.595 0.000 2.906 633 T HA 0.904 5.263 4.350 0.016 0.000 0.295 633 T C -0.338 174.663 174.700 0.501 0.000 1.075 633 T CA -0.873 61.542 62.100 0.525 0.000 1.005 633 T CB 1.954 71.200 68.868 0.631 0.000 1.136 633 T HN 0.616 nan 8.240 nan 0.000 0.498 634 G N -0.838 108.133 108.800 0.286 0.000 2.481 634 G HA2 0.762 4.731 3.960 0.016 0.000 0.315 634 G HA3 0.762 4.731 3.960 0.016 0.000 0.315 634 G C -0.485 174.401 174.900 -0.024 0.000 1.231 634 G CA -0.731 44.490 45.100 0.201 0.000 0.968 634 G HN 1.074 nan 8.290 nan 0.000 0.482 635 G N -0.659 108.149 108.800 0.013 0.000 2.680 635 G HA2 0.466 4.436 3.960 0.016 0.000 0.290 635 G HA3 0.466 4.436 3.960 0.016 0.000 0.290 635 G C 0.418 175.378 174.900 0.100 0.000 1.355 635 G CA -0.825 44.225 45.100 -0.082 0.000 0.903 635 G HN 0.583 nan 8.290 nan 0.000 0.474 636 L N 0.432 121.734 121.223 0.133 0.000 2.610 636 L HA 0.113 4.463 4.340 0.016 0.000 0.232 636 L C 1.295 178.258 176.870 0.155 0.000 1.149 636 L CA 0.458 55.400 54.840 0.170 0.000 0.872 636 L CB -0.071 42.103 42.059 0.193 0.000 0.992 636 L HN 0.653 nan 8.230 nan 0.000 0.447 637 D N -1.925 118.586 120.400 0.184 0.000 2.358 637 D HA -0.050 4.600 4.640 0.016 0.000 0.224 637 D C 0.169 176.580 176.300 0.185 0.000 1.123 637 D CA -0.347 53.766 54.000 0.188 0.000 0.833 637 D CB -0.194 40.746 40.800 0.232 0.000 0.946 637 D HN 0.054 nan 8.370 nan 0.000 0.505 638 N N -0.182 118.620 118.700 0.170 0.000 2.741 638 N HA -0.159 4.590 4.740 0.016 0.000 0.250 638 N C -0.630 175.065 175.510 0.308 0.000 1.115 638 N CA 1.543 54.706 53.050 0.188 0.000 0.724 638 N CB -2.089 36.495 38.487 0.162 0.000 1.090 638 N HN 0.683 nan 8.380 nan 0.000 0.558 639 T N -4.243 110.509 114.554 0.331 0.000 2.916 639 T HA 0.775 5.134 4.350 0.016 0.000 0.292 639 T C -0.372 174.609 174.700 0.468 0.000 1.055 639 T CA -0.767 61.571 62.100 0.397 0.000 1.009 639 T CB 2.704 71.730 68.868 0.263 0.000 1.118 639 T HN -0.116 nan 8.240 nan 0.000 0.497 640 V N 2.209 122.423 119.914 0.500 0.000 2.540 640 V HA 0.648 4.778 4.120 0.016 0.000 0.302 640 V C -0.233 176.084 176.094 0.371 0.000 1.035 640 V CA -0.866 61.731 62.300 0.496 0.000 0.873 640 V CB 1.696 33.847 31.823 0.548 0.000 0.992 640 V HN 0.896 nan 8.190 nan 0.000 0.428 641 R N 2.474 123.130 120.500 0.261 0.000 2.686 641 R HA 0.712 5.061 4.340 0.016 0.000 0.286 641 R C -0.637 175.388 176.300 -0.457 0.000 0.969 641 R CA -0.552 55.422 56.100 -0.209 0.000 0.898 641 R CB 2.317 32.302 30.300 -0.526 0.000 1.183 641 R HN 0.790 nan 8.270 nan 0.000 0.456 642 S N 0.811 115.934 115.700 -0.961 0.000 2.509 642 S HA 0.658 5.138 4.470 0.016 0.000 0.297 642 S C -1.102 172.835 174.600 -1.105 0.000 1.118 642 S CA -0.825 56.583 58.200 -1.320 0.000 1.074 642 S CB 0.931 62.974 63.200 -1.928 0.000 1.038 642 S HN 0.510 nan 8.310 nan 0.000 0.498 643 W N 0.576 121.507 121.300 -0.616 0.000 2.936 643 W HA 0.458 5.127 4.660 0.015 0.000 0.338 643 W C -0.591 175.655 176.519 -0.455 0.000 1.121 643 W CA -0.710 56.309 57.345 -0.545 0.000 1.209 643 W CB 1.116 30.154 29.460 -0.704 0.000 1.420 643 W HN 0.657 nan 8.180 nan 0.000 0.516 644 D N 2.594 122.894 120.400 -0.168 0.000 2.313 644 D HA 0.162 4.812 4.640 0.016 0.000 0.239 644 D C 0.651 176.908 176.300 -0.071 0.000 1.142 644 D CA -0.019 53.913 54.000 -0.114 0.000 0.847 644 D CB 1.320 42.062 40.800 -0.096 0.000 1.082 644 D HN 0.495 nan 8.370 nan 0.000 0.480 645 L N 4.129 125.359 121.223 0.011 0.000 2.156 645 L HA -0.077 4.273 4.340 0.016 0.000 0.208 645 L C 2.440 179.398 176.870 0.147 0.000 1.095 645 L CA 0.541 55.471 54.840 0.149 0.000 0.770 645 L CB -0.199 41.972 42.059 0.187 0.000 0.914 645 L HN 0.432 nan 8.230 nan 0.000 0.439 646 R N -0.045 120.502 120.500 0.079 0.000 2.313 646 R HA 0.045 4.394 4.340 0.016 0.000 0.199 646 R C 1.330 177.663 176.300 0.055 0.000 0.958 646 R CA 1.071 57.212 56.100 0.067 0.000 1.047 646 R CB -0.126 30.199 30.300 0.043 0.000 0.955 646 R HN 0.356 nan 8.270 nan 0.000 0.481 647 E N 0.946 121.176 120.200 0.049 0.000 2.475 647 E HA 0.216 4.576 4.350 0.016 0.000 0.205 647 E C 1.041 177.679 176.600 0.062 0.000 0.822 647 E CA 0.318 56.740 56.400 0.037 0.000 1.240 647 E CB 0.002 29.702 29.700 0.001 0.000 1.222 647 E HN 0.396 nan 8.360 nan 0.000 0.581 648 G N 1.534 110.363 108.800 0.048 0.000 2.370 648 G HA2 -0.144 3.826 3.960 0.016 0.000 0.268 648 G HA3 -0.144 3.826 3.960 0.016 0.000 0.268 648 G C 0.110 175.008 174.900 -0.003 0.000 1.122 648 G CA 0.436 45.584 45.100 0.080 0.000 0.963 648 G HN 1.007 nan 8.290 nan 0.000 0.500 649 R N -1.244 119.206 120.500 -0.083 0.000 2.740 649 R HA 0.705 5.054 4.340 0.016 0.000 0.273 649 R C -0.410 175.823 176.300 -0.113 0.000 0.998 649 R CA -1.100 54.980 56.100 -0.034 0.000 0.900 649 R CB 1.131 31.401 30.300 -0.049 0.000 1.223 649 R HN 0.227 nan 8.270 nan 0.000 0.466 650 Q N 1.964 121.637 119.800 -0.211 0.000 2.313 650 Q HA 0.149 4.498 4.340 0.016 0.000 0.266 650 Q C -0.254 175.465 176.000 -0.469 0.000 0.989 650 Q CA -0.153 55.264 55.803 -0.644 0.000 0.890 650 Q CB 1.097 29.308 28.738 -0.878 0.000 1.200 650 Q HN 0.797 nan 8.270 nan 0.000 0.396 651 L N 2.094 122.997 121.223 -0.532 0.000 2.262 651 L HA 0.169 4.518 4.340 0.016 0.000 0.197 651 L C 0.630 177.283 176.870 -0.362 0.000 1.073 651 L CA 0.451 55.066 54.840 -0.376 0.000 0.800 651 L CB 0.203 42.056 42.059 -0.345 0.000 0.987 651 L HN 0.648 nan 8.230 nan 0.000 0.470 652 Q N -0.496 119.033 119.800 -0.452 0.000 2.458 652 Q HA 0.504 4.853 4.340 0.016 0.000 0.282 652 Q C -1.200 174.571 176.000 -0.381 0.000 1.106 652 Q CA -0.509 55.082 55.803 -0.353 0.000 0.814 652 Q CB 2.834 31.446 28.738 -0.211 0.000 1.425 652 Q HN -0.007 nan 8.270 nan 0.000 0.437 653 Q N 0.959 120.556 119.800 -0.339 0.000 2.280 653 Q HA 0.259 4.608 4.340 0.016 0.000 0.259 653 Q C -1.811 174.011 176.000 -0.297 0.000 0.964 653 Q CA -0.361 55.295 55.803 -0.246 0.000 0.844 653 Q CB 1.387 29.980 28.738 -0.241 0.000 1.334 653 Q HN 0.669 nan 8.270 nan 0.000 0.423 654 H N 2.979 122.066 119.070 0.028 0.000 2.511 654 H HA 0.312 4.878 4.556 0.016 0.000 0.328 654 H C -1.108 174.183 175.328 -0.062 0.000 1.044 654 H CA -0.559 55.465 56.048 -0.040 0.000 1.212 654 H CB 1.539 31.353 29.762 0.088 0.000 1.428 654 H HN 0.588 nan 8.280 nan 0.000 0.483 655 D N 4.068 124.375 120.400 -0.155 0.000 2.233 655 D HA 0.231 4.881 4.640 0.016 0.000 0.240 655 D C -0.082 176.055 176.300 -0.271 0.000 1.074 655 D CA -0.094 53.863 54.000 -0.072 0.000 0.838 655 D CB 1.359 42.127 40.800 -0.054 0.000 1.124 655 D HN 0.240 nan 8.370 nan 0.000 0.475 656 F N -0.374 119.614 119.950 0.063 0.000 2.613 656 F HA 0.212 4.749 4.527 0.018 0.000 0.342 656 F C 2.019 177.832 175.800 0.022 0.000 1.066 656 F CA -0.908 57.116 58.000 0.040 0.000 1.002 656 F CB 1.026 40.044 39.000 0.029 0.000 1.319 656 F HN 0.167 nan 8.300 nan 0.000 0.495 657 T N -3.245 111.441 114.554 0.220 0.000 3.113 657 T HA 0.169 4.528 4.350 0.016 0.000 0.256 657 T C 0.358 175.109 174.700 0.085 0.000 1.131 657 T CA 0.655 62.825 62.100 0.116 0.000 1.074 657 T CB -0.485 68.434 68.868 0.085 0.000 0.944 657 T HN 0.524 nan 8.240 nan 0.000 0.516 658 S N -0.343 115.406 115.700 0.082 0.000 2.685 658 S HA 0.520 5.000 4.470 0.016 0.000 0.282 658 S C -1.054 173.502 174.600 -0.074 0.000 1.159 658 S CA -1.209 56.981 58.200 -0.016 0.000 0.833 658 S CB 1.539 64.693 63.200 -0.076 0.000 1.151 658 S HN 0.347 nan 8.310 nan 0.000 0.485 659 Q N 0.015 119.709 119.800 -0.177 0.000 2.421 659 Q HA 0.391 4.740 4.340 0.016 0.000 0.255 659 Q C -0.926 174.799 176.000 -0.459 0.000 1.013 659 Q CA -0.119 55.546 55.803 -0.231 0.000 0.895 659 Q CB 0.330 28.960 28.738 -0.179 0.000 1.271 659 Q HN 0.538 nan 8.270 nan 0.000 0.460 660 I N 1.381 121.796 120.570 -0.258 0.000 2.359 660 I HA 0.108 4.288 4.170 0.016 0.000 0.294 660 I C 0.002 176.109 176.117 -0.016 0.000 0.987 660 I CA 0.440 61.593 61.300 -0.244 0.000 1.225 660 I CB 0.600 38.525 38.000 -0.125 0.000 1.366 660 I HN 0.653 nan 8.210 nan 0.000 0.466 661 F N 2.390 122.292 119.950 -0.079 0.000 2.727 661 F HA 0.213 4.749 4.527 0.015 0.000 0.302 661 F C 0.732 176.501 175.800 -0.053 0.000 1.107 661 F CA -0.216 57.743 58.000 -0.068 0.000 1.277 661 F CB 0.576 39.527 39.000 -0.082 0.000 1.079 661 F HN 0.555 nan 8.300 nan 0.000 0.594 662 S N 0.683 116.450 115.700 0.112 0.000 2.565 662 S HA 0.747 5.227 4.470 0.016 0.000 0.269 662 S C -1.251 173.355 174.600 0.010 0.000 1.153 662 S CA -0.826 57.411 58.200 0.062 0.000 0.835 662 S CB 2.479 65.708 63.200 0.050 0.000 1.122 662 S HN 0.156 nan 8.310 nan 0.000 0.462 663 L N -2.237 119.002 121.223 0.027 0.000 2.775 663 L HA 1.074 5.424 4.340 0.016 0.000 0.263 663 L C -0.519 176.372 176.870 0.036 0.000 1.017 663 L CA -0.282 54.561 54.840 0.006 0.000 0.891 663 L CB 1.186 43.276 42.059 0.053 0.000 1.482 663 L HN 1.342 nan 8.230 nan 0.000 0.410 664 G N -0.471 108.349 108.800 0.033 0.000 2.755 664 G HA2 0.490 4.459 3.960 0.016 0.000 0.297 664 G HA3 0.490 4.459 3.960 0.016 0.000 0.297 664 G C -2.612 172.368 174.900 0.132 0.000 1.441 664 G CA -0.568 44.615 45.100 0.139 0.000 0.964 664 G HN 0.818 nan 8.290 nan 0.000 0.540 665 Y N 1.225 121.463 120.300 -0.103 0.000 2.330 665 Y HA 0.472 5.030 4.550 0.013 0.000 0.336 665 Y C 0.900 176.374 175.900 -0.710 0.000 1.036 665 Y CA -0.627 57.262 58.100 -0.351 0.000 1.125 665 Y CB 1.343 39.639 38.460 -0.273 0.000 1.194 665 Y HN 0.700 nan 8.280 nan 0.000 0.469 666 C N 9.684 128.254 119.300 -1.216 0.000 2.648 666 C HA 0.140 4.609 4.460 0.016 0.000 0.415 666 C C -1.124 173.553 174.990 -0.522 0.000 1.366 666 C CA -1.534 56.601 59.018 -1.471 0.000 1.756 666 C CB 0.006 27.117 27.740 -1.049 0.000 2.549 666 C HN 0.826 nan 8.230 nan 0.000 0.597 667 P HA -0.106 nan 4.420 nan 0.000 0.217 667 P C 1.324 178.586 177.300 -0.064 0.000 1.148 667 P CA 2.209 65.222 63.100 -0.146 0.000 0.828 667 P CB -0.039 31.585 31.700 -0.126 0.000 0.783 668 T N -5.004 109.496 114.554 -0.090 0.000 3.107 668 T HA 0.475 4.835 4.350 0.016 0.000 0.249 668 T C 0.977 175.667 174.700 -0.017 0.000 1.096 668 T CA 0.072 62.158 62.100 -0.024 0.000 1.012 668 T CB -0.548 68.320 68.868 -0.001 0.000 0.977 668 T HN 0.317 nan 8.240 nan 0.000 0.527 669 G N 1.780 110.557 108.800 -0.039 0.000 2.698 669 G HA2 -0.155 3.814 3.960 0.016 0.000 0.225 669 G HA3 -0.155 3.814 3.960 0.016 0.000 0.225 669 G C 0.148 174.908 174.900 -0.232 0.000 1.345 669 G CA 0.051 45.139 45.100 -0.020 0.000 0.871 669 G HN 0.329 nan 8.290 nan 0.000 0.540 670 E N -2.766 117.250 120.200 -0.306 0.000 4.586 670 E HA -0.276 4.083 4.350 0.016 0.000 0.271 670 E C 0.253 176.240 176.600 -1.021 0.000 0.767 670 E CA 2.401 58.427 56.400 -0.623 0.000 1.491 670 E CB -0.936 28.318 29.700 -0.744 0.000 1.758 670 E HN 0.749 nan 8.360 nan 0.000 0.398 671 W N 0.560 121.528 121.300 -0.554 0.000 2.819 671 W HA 0.679 5.347 4.660 0.014 0.000 0.337 671 W C -0.723 175.303 176.519 -0.822 0.000 1.077 671 W CA -0.926 56.080 57.345 -0.564 0.000 1.226 671 W CB 1.161 30.390 29.460 -0.384 0.000 1.419 671 W HN 0.008 nan 8.180 nan 0.000 0.502 672 L N 3.180 124.161 121.223 -0.403 0.000 2.372 672 L HA 0.837 5.187 4.340 0.016 0.000 0.274 672 L C -0.375 176.351 176.870 -0.240 0.000 0.988 672 L CA -0.613 53.932 54.840 -0.492 0.000 0.833 672 L CB 1.056 42.680 42.059 -0.725 0.000 1.236 672 L HN 0.518 nan 8.230 nan 0.000 0.410 673 A N 4.950 127.654 122.820 -0.194 0.000 2.309 673 A HA 0.768 5.098 4.320 0.016 0.000 0.298 673 A C -0.988 176.445 177.584 -0.251 0.000 1.165 673 A CA -0.451 51.373 52.037 -0.355 0.000 0.821 673 A CB 0.932 19.415 19.000 -0.862 0.000 1.102 673 A HN 0.537 nan 8.150 nan 0.000 0.500 674 V N 1.880 121.652 119.914 -0.237 0.000 2.531 674 V HA 0.647 4.776 4.120 0.016 0.000 0.301 674 V C 0.661 176.620 176.094 -0.225 0.000 1.034 674 V CA -0.299 61.870 62.300 -0.219 0.000 0.865 674 V CB 1.842 33.489 31.823 -0.294 0.000 0.995 674 V HN 1.145 nan 8.190 nan 0.000 0.424 675 G N 5.461 114.158 108.800 -0.172 0.000 2.319 675 G HA2 0.625 4.595 3.960 0.016 0.000 0.308 675 G HA3 0.625 4.595 3.960 0.016 0.000 0.308 675 G C -0.485 174.290 174.900 -0.209 0.000 1.117 675 G CA -0.537 44.476 45.100 -0.145 0.000 0.903 675 G HN 0.387 nan 8.290 nan 0.000 0.436 676 M N 1.535 120.989 119.600 -0.242 0.000 2.598 676 M HA 0.352 4.841 4.480 0.016 0.000 0.317 676 M C 1.139 177.218 176.300 -0.368 0.000 1.201 676 M CA -1.114 53.982 55.300 -0.341 0.000 0.971 676 M CB 1.652 34.090 32.600 -0.270 0.000 1.657 676 M HN 0.594 nan 8.290 nan 0.000 0.470 677 E N 1.260 121.095 120.200 -0.609 0.000 2.204 677 E HA -0.119 4.240 4.350 0.016 0.000 0.194 677 E C 1.372 177.871 176.600 -0.170 0.000 0.989 677 E CA 1.510 57.598 56.400 -0.519 0.000 0.824 677 E CB 0.286 29.584 29.700 -0.671 0.000 0.756 677 E HN 0.765 nan 8.360 nan 0.000 0.477 678 S N -0.063 115.554 115.700 -0.139 0.000 2.507 678 S HA -0.108 4.372 4.470 0.016 0.000 0.235 678 S C 1.319 175.930 174.600 0.019 0.000 0.988 678 S CA 1.373 59.553 58.200 -0.032 0.000 0.944 678 S CB -0.391 62.805 63.200 -0.007 0.000 0.762 678 S HN 0.416 nan 8.310 nan 0.000 0.526 679 S N -0.954 114.744 115.700 -0.003 0.000 2.252 679 S HA -0.197 4.283 4.470 0.016 0.000 0.255 679 S C -0.258 174.392 174.600 0.084 0.000 1.283 679 S CA 0.336 58.574 58.200 0.063 0.000 1.272 679 S CB -2.967 60.314 63.200 0.135 0.000 1.577 679 S HN 0.756 nan 8.310 nan 0.000 0.626 680 N N 0.570 119.277 118.700 0.011 0.000 2.483 680 N HA 0.559 5.308 4.740 0.016 0.000 0.269 680 N C -0.817 174.630 175.510 -0.105 0.000 1.209 680 N CA -0.074 52.935 53.050 -0.069 0.000 0.969 680 N CB 1.363 39.793 38.487 -0.095 0.000 1.173 680 N HN 0.198 nan 8.380 nan 0.000 0.475 681 V N 1.719 121.533 119.914 -0.166 0.000 2.448 681 V HA 0.239 4.368 4.120 0.016 0.000 0.295 681 V C -0.447 175.523 176.094 -0.207 0.000 1.025 681 V CA -0.593 61.585 62.300 -0.204 0.000 0.859 681 V CB 1.547 33.176 31.823 -0.323 0.000 0.988 681 V HN 0.603 nan 8.190 nan 0.000 0.431 682 E N 3.776 123.876 120.200 -0.165 0.000 2.176 682 E HA 0.462 4.821 4.350 0.016 0.000 0.267 682 E C -1.292 175.260 176.600 -0.079 0.000 0.893 682 E CA -0.573 55.789 56.400 -0.062 0.000 0.761 682 E CB 2.688 32.403 29.700 0.026 0.000 1.133 682 E HN 0.367 nan 8.360 nan 0.000 0.409 683 V N 4.880 124.793 119.914 -0.002 0.000 2.293 683 V HA 0.254 4.383 4.120 0.016 0.000 0.275 683 V C 0.216 176.428 176.094 0.197 0.000 1.021 683 V CA -0.565 61.740 62.300 0.008 0.000 0.815 683 V CB 0.340 32.130 31.823 -0.056 0.000 1.025 683 V HN 0.489 nan 8.190 nan 0.000 0.448 684 L N 3.883 125.174 121.223 0.114 0.000 2.371 684 L HA 0.458 4.808 4.340 0.016 0.000 0.272 684 L C 0.343 177.327 176.870 0.190 0.000 1.124 684 L CA -0.567 54.345 54.840 0.120 0.000 0.816 684 L CB 0.532 42.532 42.059 -0.099 0.000 1.129 684 L HN 0.537 nan 8.230 nan 0.000 0.448 685 H N 3.119 122.225 119.070 0.060 0.000 2.846 685 H HA 0.191 4.757 4.556 0.016 0.000 0.278 685 H C -0.585 174.573 175.328 -0.283 0.000 1.117 685 H CA -0.736 55.120 56.048 -0.321 0.000 1.406 685 H CB 0.725 30.319 29.762 -0.281 0.000 1.445 685 H HN 0.251 nan 8.280 nan 0.000 0.469 686 V N 7.352 127.199 119.914 -0.112 0.000 2.678 686 V HA -0.223 3.907 4.120 0.016 0.000 0.304 686 V C 1.171 177.262 176.094 -0.005 0.000 1.086 686 V CA 0.940 63.204 62.300 -0.060 0.000 1.246 686 V CB -0.274 31.494 31.823 -0.092 0.000 0.861 686 V HN 0.992 nan 8.190 nan 0.000 0.491 687 N N 1.575 120.339 118.700 0.106 0.000 2.887 687 N HA -0.211 4.538 4.740 0.016 0.000 0.219 687 N C 0.428 175.906 175.510 -0.053 0.000 0.855 687 N CA 2.005 55.082 53.050 0.045 0.000 1.164 687 N CB -0.546 37.944 38.487 0.005 0.000 0.969 687 N HN 0.771 nan 8.380 nan 0.000 0.610 688 K N 0.998 121.285 120.400 -0.188 0.000 2.118 688 K HA 0.269 4.598 4.320 0.016 0.000 0.264 688 K C -1.545 175.008 176.600 -0.078 0.000 1.000 688 K CA -1.542 54.591 56.287 -0.256 0.000 0.929 688 K CB 1.006 33.082 32.500 -0.705 0.000 1.021 688 K HN -0.137 nan 8.250 nan 0.000 0.463 689 P HA -0.191 nan 4.420 nan 0.000 0.211 689 P C -0.435 176.901 177.300 0.060 0.000 1.179 689 P CA 1.183 64.291 63.100 0.013 0.000 0.910 689 P CB -0.136 31.558 31.700 -0.011 0.000 0.785 690 D N 1.094 121.544 120.400 0.084 0.000 2.429 690 D HA -0.041 4.608 4.640 0.016 0.000 0.233 690 D C 0.166 176.597 176.300 0.220 0.000 1.202 690 D CA 0.589 54.678 54.000 0.148 0.000 0.879 690 D CB 0.553 41.534 40.800 0.303 0.000 1.212 690 D HN 0.313 nan 8.370 nan 0.000 0.465 691 K N -0.916 119.579 120.400 0.159 0.000 2.571 691 K HA 0.485 4.814 4.320 0.016 0.000 0.289 691 K C -1.704 174.897 176.600 0.001 0.000 1.028 691 K CA -1.016 55.371 56.287 0.166 0.000 0.895 691 K CB 0.863 33.463 32.500 0.167 0.000 1.534 691 K HN 0.383 nan 8.250 nan 0.000 0.421 692 Y N 0.372 120.789 120.300 0.195 0.000 2.468 692 Y HA 0.358 4.918 4.550 0.017 0.000 0.342 692 Y C -0.469 175.488 175.900 0.096 0.000 1.021 692 Y CA -0.705 57.484 58.100 0.149 0.000 1.079 692 Y CB 2.799 41.266 38.460 0.011 0.000 1.226 692 Y HN 0.379 nan 8.280 nan 0.000 0.460 693 Q N 3.552 123.531 119.800 0.298 0.000 2.325 693 Q HA 0.570 4.919 4.340 0.016 0.000 0.270 693 Q C -1.519 174.552 176.000 0.118 0.000 1.020 693 Q CA -0.641 55.249 55.803 0.145 0.000 0.785 693 Q CB 2.390 31.256 28.738 0.213 0.000 1.259 693 Q HN 0.566 nan 8.270 nan 0.000 0.452 694 L N 2.951 124.075 121.223 -0.165 0.000 2.322 694 L HA 0.500 4.850 4.340 0.016 0.000 0.281 694 L C -0.260 176.490 176.870 -0.200 0.000 1.014 694 L CA -0.782 53.980 54.840 -0.131 0.000 0.815 694 L CB 1.223 42.904 42.059 -0.629 0.000 1.247 694 L HN 0.576 nan 8.230 nan 0.000 0.421 695 H N 6.001 125.319 119.070 0.414 0.000 2.418 695 H HA 0.333 4.899 4.556 0.017 0.000 0.238 695 H C -0.010 175.533 175.328 0.358 0.000 1.403 695 H CA -0.169 56.103 56.048 0.373 0.000 1.419 695 H CB 1.357 31.339 29.762 0.366 0.000 1.463 695 H HN 0.558 nan 8.280 nan 0.000 0.515 696 L N 1.302 122.767 121.223 0.404 0.000 3.333 696 L HA 0.191 4.540 4.340 0.016 0.000 0.299 696 L C -0.050 176.768 176.870 -0.085 0.000 1.256 696 L CA 0.030 54.927 54.840 0.096 0.000 1.037 696 L CB 0.467 42.420 42.059 -0.178 0.000 1.423 696 L HN 0.431 nan 8.230 nan 0.000 0.605 697 H N 0.163 119.346 119.070 0.187 0.000 2.572 697 H HA 0.307 4.872 4.556 0.014 0.000 0.359 697 H C -0.119 175.278 175.328 0.115 0.000 1.134 697 H CA -0.309 55.815 56.048 0.127 0.000 1.187 697 H CB 2.140 31.982 29.762 0.134 0.000 1.597 697 H HN 0.101 nan 8.280 nan 0.000 0.524 698 E N 0.915 121.244 120.200 0.215 0.000 2.472 698 E HA 0.103 4.463 4.350 0.016 0.000 0.196 698 E C 0.213 176.891 176.600 0.130 0.000 1.033 698 E CA 0.040 56.527 56.400 0.146 0.000 0.886 698 E CB 0.984 30.745 29.700 0.101 0.000 0.944 698 E HN 0.225 nan 8.360 nan 0.000 0.492 699 S N -0.821 114.965 115.700 0.144 0.000 2.840 699 S HA 0.270 4.749 4.470 0.016 0.000 0.307 699 S C -0.706 173.936 174.600 0.070 0.000 1.180 699 S CA -0.908 57.351 58.200 0.098 0.000 0.846 699 S CB 0.785 64.035 63.200 0.083 0.000 1.233 699 S HN 0.249 nan 8.310 nan 0.000 0.548 700 C N 2.197 121.540 119.300 0.071 0.000 2.502 700 C HA 0.229 4.698 4.460 0.016 0.000 0.404 700 C C 0.443 175.431 174.990 -0.003 0.000 1.409 700 C CA -0.614 58.455 59.018 0.085 0.000 1.648 700 C CB -1.271 26.642 27.740 0.289 0.000 2.571 700 C HN 0.486 nan 8.230 nan 0.000 0.601 701 V N 6.495 126.377 119.914 -0.054 0.000 2.339 701 V HA 0.068 4.198 4.120 0.016 0.000 0.261 701 V C 0.992 177.104 176.094 0.031 0.000 1.058 701 V CA 0.240 62.437 62.300 -0.172 0.000 0.897 701 V CB 0.291 32.001 31.823 -0.189 0.000 1.052 701 V HN 0.815 nan 8.190 nan 0.000 0.480 702 L N 2.608 123.839 121.223 0.014 0.000 2.240 702 L HA 0.134 4.483 4.340 0.016 0.000 0.211 702 L C 1.110 177.995 176.870 0.025 0.000 1.106 702 L CA 1.011 55.874 54.840 0.038 0.000 0.793 702 L CB 0.069 42.104 42.059 -0.040 0.000 0.927 702 L HN 0.665 nan 8.230 nan 0.000 0.446 703 S N -0.727 114.983 115.700 0.017 0.000 2.565 703 S HA 0.699 5.179 4.470 0.016 0.000 0.269 703 S C -1.691 172.935 174.600 0.045 0.000 1.153 703 S CA -0.748 57.471 58.200 0.032 0.000 0.835 703 S CB 1.700 64.920 63.200 0.033 0.000 1.122 703 S HN 0.099 nan 8.310 nan 0.000 0.462 704 L N 0.772 122.022 121.223 0.044 0.000 2.582 704 L HA 0.947 5.296 4.340 0.016 0.000 0.257 704 L C -1.419 175.464 176.870 0.022 0.000 0.974 704 L CA -0.617 54.252 54.840 0.049 0.000 0.851 704 L CB 1.761 43.829 42.059 0.015 0.000 1.424 704 L HN 0.722 nan 8.230 nan 0.000 0.412 705 K N 1.728 122.132 120.400 0.007 0.000 2.557 705 K HA 0.637 4.966 4.320 0.016 0.000 0.257 705 K C -1.914 174.628 176.600 -0.097 0.000 0.933 705 K CA -0.339 55.937 56.287 -0.018 0.000 0.820 705 K CB 1.391 33.899 32.500 0.014 0.000 1.330 705 K HN 0.573 nan 8.250 nan 0.000 0.432 706 F N 2.356 122.219 119.950 -0.145 0.000 2.389 706 F HA 0.485 5.019 4.527 0.012 0.000 0.337 706 F C 0.931 176.492 175.800 -0.400 0.000 1.112 706 F CA 0.191 58.061 58.000 -0.217 0.000 1.192 706 F CB 1.390 40.242 39.000 -0.246 0.000 1.185 706 F HN 0.667 nan 8.300 nan 0.000 0.552 707 A N 3.046 125.623 122.820 -0.406 0.000 2.386 707 A HA 0.118 4.447 4.320 0.016 0.000 0.248 707 A C 0.304 177.741 177.584 -0.246 0.000 1.082 707 A CA -0.253 51.435 52.037 -0.582 0.000 0.789 707 A CB -0.006 18.194 19.000 -1.332 0.000 1.025 707 A HN 0.841 nan 8.150 nan 0.000 0.490 708 Y N 0.808 121.051 120.300 -0.096 0.000 2.333 708 Y HA -0.223 4.333 4.550 0.011 0.000 0.290 708 Y C 2.657 178.549 175.900 -0.014 0.000 1.144 708 Y CA 2.025 60.113 58.100 -0.020 0.000 1.228 708 Y CB -0.563 37.906 38.460 0.015 0.000 0.985 708 Y HN 0.816 nan 8.280 nan 0.000 0.542 709 C N -1.919 117.445 119.300 0.106 0.000 2.500 709 C HA 0.449 4.918 4.460 0.016 0.000 0.273 709 C C 2.341 177.362 174.990 0.052 0.000 1.428 709 C CA 0.215 59.290 59.018 0.094 0.000 1.766 709 C CB -0.846 26.979 27.740 0.141 0.000 1.817 709 C HN 0.750 nan 8.230 nan 0.000 0.543 710 G N 0.996 109.796 108.800 0.001 0.000 2.184 710 G HA2 -0.345 3.625 3.960 0.016 0.000 0.264 710 G HA3 -0.345 3.625 3.960 0.016 0.000 0.264 710 G C 0.903 175.882 174.900 0.131 0.000 0.975 710 G CA 0.816 45.932 45.100 0.026 0.000 0.642 710 G HN 0.638 nan 8.290 nan 0.000 0.536 711 K N -0.785 119.704 120.400 0.149 0.000 2.365 711 K HA 0.117 4.446 4.320 0.016 0.000 0.199 711 K C 1.029 177.829 176.600 0.334 0.000 1.045 711 K CA 1.221 57.647 56.287 0.232 0.000 0.962 711 K CB 0.018 32.706 32.500 0.313 0.000 0.759 711 K HN 0.763 nan 8.250 nan 0.000 0.469 712 W N -0.056 121.324 121.300 0.134 0.000 3.005 712 W HA 0.462 5.126 4.660 0.006 0.000 0.343 712 W C -1.538 175.054 176.519 0.122 0.000 1.243 712 W CA -1.575 55.789 57.345 0.031 0.000 1.186 712 W CB 0.136 29.541 29.460 -0.092 0.000 1.453 712 W HN -0.160 nan 8.180 nan 0.000 0.575 713 F N 0.247 120.158 119.950 -0.066 0.000 2.711 713 F HA 0.799 5.332 4.527 0.011 0.000 0.313 713 F C -1.089 174.686 175.800 -0.040 0.000 1.141 713 F CA -1.448 56.328 58.000 -0.374 0.000 0.941 713 F CB 0.829 39.209 39.000 -1.032 0.000 1.349 713 F HN 0.429 nan 8.300 nan 0.000 0.464 714 V N -0.200 119.757 119.914 0.073 0.000 2.914 714 V HA 0.951 5.081 4.120 0.016 0.000 0.314 714 V C -0.692 175.541 176.094 0.231 0.000 1.084 714 V CA -0.347 61.996 62.300 0.071 0.000 0.963 714 V CB 1.112 32.964 31.823 0.049 0.000 1.025 714 V HN 1.401 nan 8.190 nan 0.000 0.432 715 S N 1.261 117.128 115.700 0.279 0.000 2.570 715 S HA 0.905 5.385 4.470 0.016 0.000 0.286 715 S C -0.338 174.423 174.600 0.269 0.000 1.099 715 S CA -0.062 58.337 58.200 0.332 0.000 0.913 715 S CB 1.862 65.406 63.200 0.574 0.000 1.085 715 S HN 1.881 nan 8.310 nan 0.000 0.480 716 T N -1.128 113.507 114.554 0.135 0.000 2.893 716 T HA 0.875 5.235 4.350 0.016 0.000 0.291 716 T C 0.071 174.732 174.700 -0.066 0.000 1.028 716 T CA -0.566 61.596 62.100 0.105 0.000 0.995 716 T CB 1.330 70.240 68.868 0.070 0.000 1.051 716 T HN 1.278 nan 8.240 nan 0.000 0.470 717 G N 0.371 109.173 108.800 0.003 0.000 2.680 717 G HA2 0.479 4.449 3.960 0.016 0.000 0.290 717 G HA3 0.479 4.449 3.960 0.016 0.000 0.290 717 G C 0.130 175.040 174.900 0.016 0.000 1.355 717 G CA -0.947 44.088 45.100 -0.108 0.000 0.903 717 G HN 0.847 nan 8.290 nan 0.000 0.474 718 K N -0.389 120.017 120.400 0.010 0.000 2.442 718 K HA -0.085 4.245 4.320 0.016 0.000 0.198 718 K C 1.174 177.805 176.600 0.051 0.000 1.042 718 K CA 1.521 57.823 56.287 0.025 0.000 0.958 718 K CB 0.140 32.658 32.500 0.030 0.000 0.766 718 K HN 0.545 nan 8.250 nan 0.000 0.474 719 D N -0.272 120.182 120.400 0.090 0.000 2.325 719 D HA -0.077 4.572 4.640 0.016 0.000 0.234 719 D C -0.408 175.945 176.300 0.089 0.000 1.122 719 D CA 0.159 54.218 54.000 0.100 0.000 0.850 719 D CB -0.718 40.166 40.800 0.139 0.000 0.921 719 D HN 0.334 nan 8.370 nan 0.000 0.513 720 N N -1.167 117.580 118.700 0.079 0.000 2.909 720 N HA -0.171 4.578 4.740 0.016 0.000 0.242 720 N C -0.590 174.967 175.510 0.078 0.000 0.975 720 N CA 0.154 53.244 53.050 0.066 0.000 0.921 720 N CB -1.119 37.396 38.487 0.047 0.000 1.112 720 N HN 0.304 nan 8.380 nan 0.000 0.581 721 L N 1.383 122.674 121.223 0.114 0.000 2.322 721 L HA 0.566 4.915 4.340 0.016 0.000 0.279 721 L C -0.285 176.658 176.870 0.122 0.000 1.036 721 L CA -0.788 54.100 54.840 0.081 0.000 0.807 721 L CB 1.452 43.511 42.059 -0.001 0.000 1.226 721 L HN 0.046 nan 8.230 nan 0.000 0.433 722 L N 4.118 125.355 121.223 0.023 0.000 2.298 722 L HA 0.499 4.848 4.340 0.016 0.000 0.284 722 L C -0.899 175.872 176.870 -0.165 0.000 1.013 722 L CA -0.060 54.774 54.840 -0.010 0.000 0.824 722 L CB 0.999 43.029 42.059 -0.049 0.000 1.221 722 L HN 0.452 nan 8.230 nan 0.000 0.418 723 N N 4.115 122.654 118.700 -0.269 0.000 2.362 723 N HA 0.726 5.476 4.740 0.016 0.000 0.298 723 N C -0.975 173.986 175.510 -0.914 0.000 1.048 723 N CA -0.335 52.289 53.050 -0.711 0.000 0.858 723 N CB 2.178 40.064 38.487 -1.001 0.000 1.218 723 N HN 0.756 nan 8.380 nan 0.000 0.488 724 A N 1.937 123.991 122.820 -1.277 0.000 2.304 724 A HA 0.721 5.050 4.320 0.016 0.000 0.323 724 A C -1.329 175.597 177.584 -1.098 0.000 1.195 724 A CA -0.570 50.733 52.037 -1.223 0.000 0.826 724 A CB 0.451 18.160 19.000 -2.152 0.000 1.184 724 A HN 0.659 nan 8.150 nan 0.000 0.496 725 W N 0.987 121.791 121.300 -0.825 0.000 2.819 725 W HA 0.672 5.340 4.660 0.013 0.000 0.337 725 W C 0.249 176.354 176.519 -0.690 0.000 1.077 725 W CA -0.718 56.100 57.345 -0.878 0.000 1.226 725 W CB 1.417 30.029 29.460 -1.414 0.000 1.419 725 W HN 0.716 nan 8.180 nan 0.000 0.502 726 R N 0.971 121.310 120.500 -0.268 0.000 2.441 726 R HA 0.456 4.805 4.340 0.016 0.000 0.284 726 R C -0.181 175.876 176.300 -0.407 0.000 1.070 726 R CA 0.130 56.049 56.100 -0.301 0.000 1.047 726 R CB 0.509 30.566 30.300 -0.405 0.000 1.016 726 R HN 0.443 nan 8.270 nan 0.000 0.477 727 T N 7.067 121.462 114.554 -0.264 0.000 2.856 727 T HA 0.275 4.634 4.350 0.016 0.000 0.292 727 T C -1.774 172.476 174.700 -0.751 0.000 0.980 727 T CA -1.021 60.907 62.100 -0.286 0.000 1.091 727 T CB 1.554 70.449 68.868 0.045 0.000 0.936 727 T HN 0.601 nan 8.240 nan 0.000 0.503 728 P HA 0.105 nan 4.420 nan 0.000 0.277 728 P C 0.725 177.293 177.300 -1.220 0.000 1.260 728 P CA 0.135 62.527 63.100 -1.179 0.000 0.878 728 P CB 0.155 30.486 31.700 -2.283 0.000 1.319 729 Y N -0.894 118.744 120.300 -1.102 0.000 2.578 729 Y HA 0.480 5.041 4.550 0.018 0.000 0.297 729 Y C 1.410 177.012 175.900 -0.497 0.000 1.176 729 Y CA -0.303 57.056 58.100 -1.235 0.000 1.315 729 Y CB -1.489 36.425 38.460 -0.909 0.000 1.031 729 Y HN 0.005 nan 8.280 nan 0.000 0.524 730 G N 0.441 109.004 108.800 -0.395 0.000 2.256 730 G HA2 -0.121 3.849 3.960 0.016 0.000 0.272 730 G HA3 -0.121 3.849 3.960 0.016 0.000 0.272 730 G C 0.265 175.305 174.900 0.233 0.000 1.076 730 G CA -0.117 44.963 45.100 -0.033 0.000 0.882 730 G HN 0.989 nan 8.290 nan 0.000 0.497 731 A N -0.071 122.647 122.820 -0.170 0.000 2.462 731 A HA 0.680 5.009 4.320 0.016 0.000 0.243 731 A C 1.049 178.579 177.584 -0.090 0.000 1.076 731 A CA 0.925 52.689 52.037 -0.456 0.000 0.773 731 A CB 0.708 19.134 19.000 -0.956 0.000 1.010 731 A HN 1.661 nan 8.150 nan 0.000 0.493 732 S N 2.145 117.866 115.700 0.035 0.000 2.416 732 S HA 0.263 4.743 4.470 0.016 0.000 0.302 732 S C 1.073 175.484 174.600 -0.316 0.000 1.120 732 S CA -0.548 57.454 58.200 -0.330 0.000 1.067 732 S CB -0.707 62.186 63.200 -0.513 0.000 1.057 732 S HN 0.493 nan 8.310 nan 0.000 0.518 733 I N 4.520 124.829 120.570 -0.434 0.000 2.333 733 I HA 0.116 4.296 4.170 0.016 0.000 0.246 733 I C 0.320 176.303 176.117 -0.225 0.000 1.106 733 I CA 0.587 61.679 61.300 -0.347 0.000 1.411 733 I CB 0.001 37.727 38.000 -0.456 0.000 1.082 733 I HN 0.739 nan 8.210 nan 0.000 0.420 734 F N -1.012 118.706 119.950 -0.386 0.000 2.741 734 F HA 0.618 5.151 4.527 0.010 0.000 0.311 734 F C -1.589 173.976 175.800 -0.392 0.000 1.149 734 F CA -1.280 56.520 58.000 -0.335 0.000 0.930 734 F CB 0.934 39.758 39.000 -0.295 0.000 1.312 734 F HN -0.233 nan 8.300 nan 0.000 0.450 735 Q N 1.141 120.962 119.800 0.035 0.000 2.359 735 Q HA 0.609 4.958 4.340 0.016 0.000 0.274 735 Q C -1.643 174.370 176.000 0.023 0.000 1.074 735 Q CA -1.208 54.536 55.803 -0.098 0.000 0.810 735 Q CB 2.565 31.169 28.738 -0.224 0.000 1.342 735 Q HN 0.817 nan 8.270 nan 0.000 0.427 736 S N 1.559 117.262 115.700 0.005 0.000 2.647 736 S HA 0.443 4.922 4.470 0.016 0.000 0.300 736 S C -1.357 173.262 174.600 0.032 0.000 1.129 736 S CA -0.650 57.569 58.200 0.032 0.000 1.029 736 S CB 0.822 64.042 63.200 0.034 0.000 1.007 736 S HN 0.461 nan 8.310 nan 0.000 0.484 737 K N 4.053 124.474 120.400 0.034 0.000 2.264 737 K HA 0.391 4.720 4.320 0.016 0.000 0.277 737 K C -0.007 176.627 176.600 0.058 0.000 1.067 737 K CA -0.131 56.176 56.287 0.032 0.000 0.900 737 K CB 0.495 33.002 32.500 0.012 0.000 1.124 737 K HN 0.694 nan 8.250 nan 0.000 0.469 738 E N 1.233 121.474 120.200 0.069 0.000 2.330 738 E HA 0.097 4.456 4.350 0.016 0.000 0.256 738 E C 0.455 177.079 176.600 0.040 0.000 1.146 738 E CA -0.164 56.277 56.400 0.068 0.000 0.945 738 E CB 0.991 30.745 29.700 0.090 0.000 1.182 738 E HN 0.744 nan 8.360 nan 0.000 0.480 739 S N -0.728 114.989 115.700 0.028 0.000 2.489 739 S HA 0.009 4.489 4.470 0.016 0.000 0.228 739 S C 0.874 175.484 174.600 0.017 0.000 0.995 739 S CA 0.273 58.483 58.200 0.017 0.000 0.934 739 S CB 0.249 63.453 63.200 0.007 0.000 0.771 739 S HN 0.305 nan 8.310 nan 0.000 0.522 740 S N -0.471 115.242 115.700 0.021 0.000 2.790 740 S HA 0.582 5.062 4.470 0.016 0.000 0.292 740 S C -0.889 173.723 174.600 0.020 0.000 1.197 740 S CA -0.611 57.598 58.200 0.016 0.000 0.851 740 S CB 0.986 64.189 63.200 0.006 0.000 1.217 740 S HN 0.307 nan 8.310 nan 0.000 0.526 741 S N 0.868 116.574 115.700 0.010 0.000 2.563 741 S HA 0.298 4.778 4.470 0.016 0.000 0.284 741 S C -0.559 174.046 174.600 0.009 0.000 1.331 741 S CA -0.326 57.880 58.200 0.009 0.000 1.047 741 S CB 0.516 63.708 63.200 -0.014 0.000 0.859 741 S HN 0.549 nan 8.310 nan 0.000 0.514 742 V N 4.859 124.786 119.914 0.021 0.000 2.311 742 V HA 0.176 4.305 4.120 0.016 0.000 0.275 742 V C 0.492 176.588 176.094 0.004 0.000 1.022 742 V CA -0.481 61.836 62.300 0.029 0.000 0.830 742 V CB 0.990 32.851 31.823 0.064 0.000 1.012 742 V HN 0.736 nan 8.190 nan 0.000 0.452 743 L N 3.030 124.243 121.223 -0.017 0.000 2.416 743 L HA 0.265 4.615 4.340 0.016 0.000 0.216 743 L C 0.982 177.836 176.870 -0.027 0.000 1.098 743 L CA 0.754 55.566 54.840 -0.047 0.000 0.840 743 L CB -0.740 41.267 42.059 -0.086 0.000 0.981 743 L HN 0.840 nan 8.230 nan 0.000 0.462 744 S N -0.828 114.875 115.700 0.006 0.000 2.596 744 S HA 0.692 5.172 4.470 0.016 0.000 0.270 744 S C -0.567 174.068 174.600 0.059 0.000 1.155 744 S CA -0.786 57.431 58.200 0.028 0.000 0.827 744 S CB 2.361 65.576 63.200 0.025 0.000 1.130 744 S HN 0.257 nan 8.310 nan 0.000 0.467 745 C N -0.428 118.917 119.300 0.075 0.000 3.306 745 C HA 0.949 5.419 4.460 0.016 0.000 0.335 745 C C -1.926 173.130 174.990 0.110 0.000 1.382 745 C CA -0.444 58.634 59.018 0.099 0.000 1.254 745 C CB 0.746 28.544 27.740 0.096 0.000 1.555 745 C HN 1.163 nan 8.230 nan 0.000 0.463 746 D N -0.535 119.946 120.400 0.136 0.000 2.623 746 D HA 0.737 5.387 4.640 0.016 0.000 0.241 746 D C -1.527 174.885 176.300 0.187 0.000 1.241 746 D CA -0.329 53.764 54.000 0.155 0.000 0.788 746 D CB 1.808 42.709 40.800 0.169 0.000 1.413 746 D HN 0.804 nan 8.370 nan 0.000 0.429 747 I N 1.190 121.891 120.570 0.218 0.000 2.608 747 I HA 0.348 4.527 4.170 0.016 0.000 0.295 747 I C 0.436 176.758 176.117 0.342 0.000 1.049 747 I CA -0.912 60.545 61.300 0.262 0.000 1.063 747 I CB 2.080 40.190 38.000 0.184 0.000 1.248 747 I HN 0.423 nan 8.210 nan 0.000 0.424 748 S N 3.556 119.442 115.700 0.311 0.000 2.589 748 S HA 0.101 4.580 4.470 0.016 0.000 0.265 748 S C 1.296 175.933 174.600 0.062 0.000 1.342 748 S CA -0.467 57.870 58.200 0.229 0.000 1.005 748 S CB 1.410 64.793 63.200 0.304 0.000 0.909 748 S HN 0.598 nan 8.310 nan 0.000 0.555 749 V N -1.260 118.522 119.914 -0.219 0.000 2.688 749 V HA -0.099 4.031 4.120 0.016 0.000 0.256 749 V C 1.337 177.206 176.094 -0.376 0.000 1.084 749 V CA 1.800 63.658 62.300 -0.737 0.000 1.103 749 V CB -1.317 30.205 31.823 -0.503 0.000 0.688 749 V HN 0.966 nan 8.190 nan 0.000 0.480 750 D N -1.527 118.828 120.400 -0.076 0.000 2.368 750 D HA 0.061 4.710 4.640 0.016 0.000 0.218 750 D C 0.403 176.772 176.300 0.116 0.000 1.112 750 D CA 0.266 54.275 54.000 0.016 0.000 0.834 750 D CB -0.342 40.476 40.800 0.030 0.000 0.953 750 D HN 0.433 nan 8.370 nan 0.000 0.505 751 D N 0.597 121.119 120.400 0.203 0.000 2.911 751 D HA -0.217 4.433 4.640 0.016 0.000 0.227 751 D C 0.900 177.429 176.300 0.381 0.000 1.164 751 D CA 0.806 55.014 54.000 0.347 0.000 0.782 751 D CB -1.130 39.927 40.800 0.429 0.000 1.094 751 D HN 0.472 nan 8.370 nan 0.000 0.425 752 K N -0.965 119.545 120.400 0.184 0.000 2.334 752 K HA 0.015 4.345 4.320 0.016 0.000 0.195 752 K C -0.088 176.273 176.600 -0.398 0.000 1.045 752 K CA 0.544 56.781 56.287 -0.085 0.000 1.004 752 K CB 0.559 32.896 32.500 -0.272 0.000 0.837 752 K HN 0.142 nan 8.250 nan 0.000 0.510 753 Y N -0.200 120.216 120.300 0.194 0.000 2.524 753 Y HA 0.460 5.090 4.550 0.134 0.000 0.347 753 Y C -0.505 175.519 175.900 0.207 0.000 1.005 753 Y CA -1.072 57.130 58.100 0.168 0.000 1.025 753 Y CB 1.780 40.315 38.460 0.124 0.000 1.275 753 Y HN -0.224 nan 8.280 nan 0.000 0.460 754 I N 2.612 123.410 120.570 0.380 0.000 2.545 754 I HA 0.573 4.752 4.170 0.016 0.000 0.292 754 I C -1.216 175.107 176.117 0.343 0.000 1.040 754 I CA -1.035 60.456 61.300 0.317 0.000 1.068 754 I CB 2.008 40.154 38.000 0.244 0.000 1.251 754 I HN 0.252 nan 8.210 nan 0.000 0.424 755 V N 3.820 123.891 119.914 0.263 0.000 2.604 755 V HA 0.631 4.760 4.120 0.016 0.000 0.305 755 V C -0.133 176.078 176.094 0.195 0.000 1.043 755 V CA -0.450 61.979 62.300 0.216 0.000 0.888 755 V CB 2.243 34.155 31.823 0.148 0.000 0.995 755 V HN 0.872 nan 8.190 nan 0.000 0.429 756 T N 0.675 115.343 114.554 0.189 0.000 2.893 756 T HA 0.789 5.148 4.350 0.016 0.000 0.291 756 T C -0.103 174.647 174.700 0.082 0.000 1.028 756 T CA -0.545 61.645 62.100 0.149 0.000 0.995 756 T CB 1.913 70.904 68.868 0.206 0.000 1.051 756 T HN 0.970 nan 8.240 nan 0.000 0.470 757 G N 0.370 109.202 108.800 0.055 0.000 2.356 757 G HA2 0.548 4.517 3.960 0.016 0.000 0.322 757 G HA3 0.548 4.517 3.960 0.016 0.000 0.322 757 G C -0.704 174.199 174.900 0.006 0.000 1.125 757 G CA -0.644 44.466 45.100 0.016 0.000 0.885 757 G HN 0.881 nan 8.290 nan 0.000 0.467 758 S N 0.187 115.880 115.700 -0.011 0.000 2.568 758 S HA 0.604 5.084 4.470 0.016 0.000 0.302 758 S C 1.407 175.990 174.600 -0.029 0.000 1.082 758 S CA 0.080 58.273 58.200 -0.011 0.000 1.009 758 S CB 1.600 64.798 63.200 -0.003 0.000 1.069 758 S HN 0.877 nan 8.310 nan 0.000 0.500 759 G N 1.187 109.970 108.800 -0.027 0.000 2.598 759 G HA2 -0.006 3.963 3.960 0.016 0.000 0.215 759 G HA3 -0.006 3.963 3.960 0.016 0.000 0.215 759 G C 0.410 175.300 174.900 -0.017 0.000 1.131 759 G CA 0.184 45.262 45.100 -0.038 0.000 0.785 759 G HN 0.709 nan 8.290 nan 0.000 0.539 760 D N 0.769 121.164 120.400 -0.007 0.000 2.434 760 D HA 0.135 4.785 4.640 0.016 0.000 0.232 760 D C 0.494 176.801 176.300 0.012 0.000 1.166 760 D CA -0.063 53.938 54.000 0.003 0.000 0.830 760 D CB -0.164 40.636 40.800 0.001 0.000 0.960 760 D HN 0.250 nan 8.370 nan 0.000 0.497 761 K N 0.232 120.641 120.400 0.014 0.000 3.150 761 K HA -0.257 4.073 4.320 0.016 0.000 0.267 761 K C 0.008 176.641 176.600 0.055 0.000 1.028 761 K CA 0.686 56.999 56.287 0.044 0.000 0.753 761 K CB -1.486 31.058 32.500 0.073 0.000 1.288 761 K HN 0.419 nan 8.250 nan 0.000 0.473 762 K N -2.112 118.296 120.400 0.012 0.000 2.571 762 K HA 0.805 5.134 4.320 0.016 0.000 0.289 762 K C -1.597 174.967 176.600 -0.060 0.000 1.028 762 K CA -0.864 55.408 56.287 -0.026 0.000 0.895 762 K CB 1.687 34.151 32.500 -0.060 0.000 1.534 762 K HN 0.073 nan 8.250 nan 0.000 0.421 763 A N 0.586 123.323 122.820 -0.137 0.000 2.413 763 A HA 0.743 5.073 4.320 0.016 0.000 0.307 763 A C -1.138 176.346 177.584 -0.165 0.000 1.087 763 A CA -0.712 51.252 52.037 -0.121 0.000 0.750 763 A CB 2.018 20.936 19.000 -0.137 0.000 1.296 763 A HN 0.582 nan 8.150 nan 0.000 0.423 764 T N 0.924 115.416 114.554 -0.103 0.000 2.829 764 T HA 0.569 4.929 4.350 0.016 0.000 0.280 764 T C -0.717 173.900 174.700 -0.139 0.000 0.999 764 T CA -0.354 61.636 62.100 -0.183 0.000 0.983 764 T CB 1.436 70.171 68.868 -0.221 0.000 0.968 764 T HN 0.513 nan 8.240 nan 0.000 0.446 765 V N 3.614 123.399 119.914 -0.214 0.000 2.417 765 V HA 0.503 4.632 4.120 0.016 0.000 0.291 765 V C -1.225 174.796 176.094 -0.122 0.000 1.024 765 V CA -0.826 61.434 62.300 -0.067 0.000 0.861 765 V CB 0.772 32.553 31.823 -0.069 0.000 0.985 765 V HN 0.797 nan 8.190 nan 0.000 0.436 766 Y N 1.808 122.151 120.300 0.070 0.000 2.468 766 Y HA 0.525 5.074 4.550 -0.001 0.000 0.342 766 Y C 0.263 176.213 175.900 0.084 0.000 1.021 766 Y CA -0.793 57.323 58.100 0.027 0.000 1.079 766 Y CB 1.750 40.197 38.460 -0.023 0.000 1.226 766 Y HN 0.606 nan 8.280 nan 0.000 0.460 767 E N 1.812 122.089 120.200 0.128 0.000 2.175 767 E HA 0.507 4.867 4.350 0.016 0.000 0.278 767 E C -1.483 174.989 176.600 -0.214 0.000 0.969 767 E CA -0.684 55.680 56.400 -0.060 0.000 0.796 767 E CB 1.205 30.854 29.700 -0.085 0.000 1.104 767 E HN 0.467 nan 8.360 nan 0.000 0.395 768 V N 5.962 125.711 119.914 -0.275 0.000 2.432 768 V HA 0.178 4.308 4.120 0.016 0.000 0.271 768 V C 0.176 175.946 176.094 -0.539 0.000 1.046 768 V CA -0.488 61.562 62.300 -0.417 0.000 0.945 768 V CB 0.723 32.401 31.823 -0.242 0.000 0.992 768 V HN 0.592 nan 8.190 nan 0.000 0.471 769 I N 5.632 125.746 120.570 -0.759 0.000 2.336 769 I HA 0.454 4.634 4.170 0.016 0.000 0.292 769 I C -0.180 175.540 176.117 -0.662 0.000 0.991 769 I CA -0.510 60.401 61.300 -0.648 0.000 1.227 769 I CB 0.947 38.394 38.000 -0.922 0.000 1.366 769 I HN 0.507 nan 8.210 nan 0.000 0.466 770 Y N 0.000 120.179 120.300 -0.201 0.000 2.660 770 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 770 Y CA 0.000 58.023 58.100 -0.128 0.000 1.940 770 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758