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 2ce8_1_B DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT 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 0.000 175.801 176.300 -0.831 0.000 2.045 434 D CA 0.000 53.640 54.000 -0.600 0.000 0.868 434 D CB 0.000 40.615 40.800 -0.309 0.000 0.688 435 Y N 1.012 120.990 120.300 -0.538 0.000 2.487 435 Y HA 0.755 5.304 4.550 -0.002 0.000 0.337 435 Y C -0.095 175.272 175.900 -0.888 0.000 1.076 435 Y CA -0.898 56.930 58.100 -0.453 0.000 1.115 435 Y CB 1.526 39.846 38.460 -0.234 0.000 1.235 435 Y HN 0.167 nan 8.280 nan 0.000 0.468 436 F N 0.261 120.204 119.950 -0.012 0.000 2.599 436 F HA 0.564 5.091 4.527 -0.001 0.000 0.311 436 F C -0.591 175.161 175.800 -0.080 0.000 1.076 436 F CA -1.030 56.874 58.000 -0.160 0.000 0.937 436 F CB 2.211 40.967 39.000 -0.407 0.000 1.282 436 F HN 0.314 nan 8.300 nan 0.000 0.460 437 Q N 0.265 120.116 119.800 0.085 0.000 2.397 437 Q HA 0.572 4.911 4.340 -0.002 0.000 0.275 437 Q C -0.129 175.898 176.000 0.045 0.000 1.090 437 Q CA -1.103 54.729 55.803 0.048 0.000 0.809 437 Q CB 2.608 31.351 28.738 0.008 0.000 1.362 437 Q HN 0.911 nan 8.270 nan 0.000 0.431 438 G N 0.464 109.282 108.800 0.029 0.000 2.554 438 G HA2 0.439 4.398 3.960 -0.002 0.000 0.238 438 G HA3 0.439 4.398 3.960 -0.002 0.000 0.238 438 G C -0.850 174.059 174.900 0.014 0.000 1.259 438 G CA 0.055 45.166 45.100 0.018 0.000 0.843 438 G HN 0.560 nan 8.290 nan 0.000 0.582 439 A N 1.851 124.679 122.820 0.013 0.000 2.429 439 A HA 0.575 4.894 4.320 -0.002 0.000 0.289 439 A C -0.335 177.254 177.584 0.008 0.000 1.043 439 A CA -0.652 51.391 52.037 0.009 0.000 0.722 439 A CB 1.626 20.632 19.000 0.011 0.000 1.243 439 A HN 0.818 nan 8.150 nan 0.000 0.415 440 M N 2.667 122.273 119.600 0.010 0.000 2.238 440 M HA 0.577 5.056 4.480 -0.002 0.000 0.347 440 M C 0.518 176.828 176.300 0.017 0.000 1.173 440 M CA 0.448 55.757 55.300 0.015 0.000 1.147 440 M CB 0.647 33.259 32.600 0.020 0.000 1.547 440 M HN 0.895 nan 8.290 nan 0.000 0.455 441 G N 1.273 110.087 108.800 0.024 0.000 3.105 441 G HA2 0.762 4.721 3.960 -0.002 0.000 0.277 441 G HA3 0.762 4.721 3.960 -0.002 0.000 0.277 441 G C -1.714 173.216 174.900 0.050 0.000 1.375 441 G CA -0.628 44.487 45.100 0.025 0.000 0.962 441 G HN 0.759 nan 8.290 nan 0.000 0.541 442 S N -1.305 114.428 115.700 0.055 0.000 2.533 442 S HA 0.677 5.146 4.470 -0.002 0.000 0.271 442 S C -1.174 173.479 174.600 0.089 0.000 1.143 442 S CA -0.685 57.562 58.200 0.077 0.000 0.891 442 S CB 1.476 64.703 63.200 0.045 0.000 1.105 442 S HN 0.566 nan 8.310 nan 0.000 0.468 443 K N 1.955 122.444 120.400 0.148 0.000 2.482 443 K HA 0.578 4.897 4.320 -0.002 0.000 0.257 443 K C -2.803 173.894 176.600 0.162 0.000 0.969 443 K CA -2.070 54.315 56.287 0.164 0.000 0.842 443 K CB 1.131 33.777 32.500 0.243 0.000 1.359 443 K HN 0.373 nan 8.250 nan 0.000 0.441 444 P HA -0.027 nan 4.420 nan 0.000 0.264 444 P C -0.952 176.444 177.300 0.160 0.000 1.183 444 P CA -0.084 63.088 63.100 0.119 0.000 0.763 444 P CB 0.288 32.058 31.700 0.117 0.000 0.807 445 A N 3.236 126.070 122.820 0.022 0.000 2.600 445 A HA -0.013 4.306 4.320 -0.002 0.000 0.244 445 A C 0.362 177.971 177.584 0.041 0.000 1.016 445 A CA 0.645 52.573 52.037 -0.183 0.000 0.778 445 A CB -0.861 17.955 19.000 -0.306 0.000 0.920 445 A HN 0.765 nan 8.150 nan 0.000 0.513 446 Y N 0.483 120.808 120.300 0.041 0.000 2.476 446 Y HA 0.483 5.032 4.550 -0.002 0.000 0.261 446 Y C 0.655 176.770 175.900 0.359 0.000 1.077 446 Y CA -0.041 58.260 58.100 0.336 0.000 1.240 446 Y CB -0.252 38.394 38.460 0.310 0.000 1.317 446 Y HN 0.566 nan 8.280 nan 0.000 0.540 447 S N 1.015 116.506 115.700 -0.348 0.000 2.498 447 S HA 0.701 5.170 4.470 -0.002 0.000 0.317 447 S C -1.444 172.949 174.600 -0.346 0.000 1.090 447 S CA -0.414 57.747 58.200 -0.065 0.000 1.089 447 S CB 0.089 63.339 63.200 0.083 0.000 0.997 447 S HN 0.183 nan 8.310 nan 0.000 0.470 448 F N 3.094 123.194 119.950 0.250 0.000 2.563 448 F HA 0.425 4.951 4.527 -0.002 0.000 0.316 448 F C 0.418 176.413 175.800 0.326 0.000 1.076 448 F CA -0.855 57.284 58.000 0.232 0.000 0.921 448 F CB 1.730 40.844 39.000 0.190 0.000 1.209 448 F HN 0.630 nan 8.300 nan 0.000 0.462 449 H N 2.205 121.433 119.070 0.263 0.000 2.488 449 H HA 0.636 5.191 4.556 -0.002 0.000 0.322 449 H C -1.476 173.851 175.328 -0.002 0.000 1.078 449 H CA -0.691 55.347 56.048 -0.016 0.000 1.260 449 H CB 1.540 31.269 29.762 -0.056 0.000 1.425 449 H HN 0.422 nan 8.280 nan 0.000 0.471 450 V N 5.981 125.709 119.914 -0.309 0.000 2.347 450 V HA 0.109 4.228 4.120 -0.002 0.000 0.280 450 V C 0.728 176.516 176.094 -0.509 0.000 1.021 450 V CA -0.668 61.461 62.300 -0.286 0.000 0.847 450 V CB 1.133 32.892 31.823 -0.107 0.000 0.990 450 V HN 0.891 nan 8.190 nan 0.000 0.444 451 T N 2.285 116.591 114.554 -0.413 0.000 2.824 451 T HA 0.530 4.879 4.350 -0.002 0.000 0.277 451 T C 1.551 176.166 174.700 -0.142 0.000 0.975 451 T CA 0.070 61.989 62.100 -0.302 0.000 0.966 451 T CB 1.417 70.181 68.868 -0.174 0.000 1.054 451 T HN 0.688 nan 8.240 nan 0.000 0.533 452 A N 0.869 123.642 122.820 -0.079 0.000 1.948 452 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 452 A C 1.059 178.616 177.584 -0.045 0.000 1.177 452 A CA 1.770 53.778 52.037 -0.048 0.000 0.636 452 A CB -1.460 17.524 19.000 -0.026 0.000 0.815 452 A HN 1.017 nan 8.150 nan 0.000 0.449 453 D N -2.108 118.267 120.400 -0.043 0.000 2.414 453 D HA 0.383 5.022 4.640 -0.002 0.000 0.259 453 D C 1.256 177.529 176.300 -0.045 0.000 1.269 453 D CA 0.044 54.022 54.000 -0.036 0.000 1.028 453 D CB -0.232 40.553 40.800 -0.026 0.000 1.093 453 D HN -0.005 nan 8.370 nan 0.000 0.545 454 G N -1.861 106.917 108.800 -0.037 0.000 2.625 454 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 454 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 454 G C 0.594 175.468 174.900 -0.042 0.000 1.132 454 G CA 0.100 45.177 45.100 -0.039 0.000 0.782 454 G HN 0.534 nan 8.290 nan 0.000 0.538 455 Q N 0.117 119.892 119.800 -0.042 0.000 2.300 455 Q HA 0.380 4.719 4.340 -0.002 0.000 0.280 455 Q C -0.368 175.615 176.000 -0.028 0.000 1.033 455 Q CA 0.082 55.868 55.803 -0.027 0.000 0.903 455 Q CB 0.391 29.118 28.738 -0.017 0.000 1.195 455 Q HN 0.294 nan 8.270 nan 0.000 0.386 456 M N 5.092 124.699 119.600 0.012 0.000 2.142 456 M HA 0.267 4.746 4.480 -0.002 0.000 0.299 456 M C -1.762 174.627 176.300 0.149 0.000 0.960 456 M CA -0.590 54.749 55.300 0.064 0.000 0.920 456 M CB 1.380 33.995 32.600 0.025 0.000 1.541 456 M HN 0.623 nan 8.290 nan 0.000 0.429 457 Q N 5.713 125.651 119.800 0.230 0.000 2.359 457 Q HA 0.646 4.985 4.340 -0.002 0.000 0.274 457 Q C -3.155 172.983 176.000 0.231 0.000 1.074 457 Q CA -2.080 53.856 55.803 0.223 0.000 0.810 457 Q CB 1.787 30.596 28.738 0.117 0.000 1.342 457 Q HN 0.409 nan 8.270 nan 0.000 0.427 458 P HA 0.025 nan 4.420 nan 0.000 0.268 458 P C -0.031 177.103 177.300 -0.277 0.000 1.204 458 P CA -0.177 62.663 63.100 -0.433 0.000 0.768 458 P CB 0.629 32.047 31.700 -0.470 0.000 0.842 459 V N 5.897 125.616 119.914 -0.325 0.000 2.521 459 V HA 0.086 4.205 4.120 -0.002 0.000 0.286 459 V C -1.478 174.347 176.094 -0.448 0.000 1.034 459 V CA -1.004 61.165 62.300 -0.219 0.000 1.045 459 V CB -0.051 31.769 31.823 -0.006 0.000 0.974 459 V HN 0.583 nan 8.190 nan 0.000 0.480 460 P HA 0.241 nan 4.420 nan 0.000 0.279 460 P C -0.410 176.752 177.300 -0.230 0.000 1.318 460 P CA -0.125 62.801 63.100 -0.290 0.000 0.819 460 P CB -0.005 31.596 31.700 -0.166 0.000 0.927 461 F N 5.304 125.082 119.950 -0.286 0.000 2.529 461 F HA 0.133 4.659 4.527 -0.002 0.000 0.365 461 F C -0.566 175.058 175.800 -0.293 0.000 1.102 461 F CA -1.862 55.909 58.000 -0.381 0.000 1.271 461 F CB 0.162 39.026 39.000 -0.227 0.000 1.120 461 F HN 0.249 nan 8.300 nan 0.000 0.579 462 P HA 0.136 nan 4.420 nan 0.000 0.275 462 P C -2.322 174.977 177.300 -0.002 0.000 1.266 462 P CA -1.278 61.779 63.100 -0.072 0.000 0.793 462 P CB 0.125 31.775 31.700 -0.082 0.000 1.074 463 P HA -0.089 nan 4.420 nan 0.000 0.223 463 P C 0.612 177.929 177.300 0.028 0.000 1.151 463 P CA 1.319 64.432 63.100 0.021 0.000 0.787 463 P CB -0.150 31.560 31.700 0.016 0.000 0.788 464 D N -1.284 119.138 120.400 0.038 0.000 2.427 464 D HA 0.170 4.809 4.640 -0.002 0.000 0.224 464 D C 1.274 177.610 176.300 0.059 0.000 1.157 464 D CA -0.294 53.733 54.000 0.044 0.000 0.828 464 D CB -0.375 40.456 40.800 0.052 0.000 0.974 464 D HN 0.017 nan 8.370 nan 0.000 0.498 465 A N 0.294 123.148 122.820 0.056 0.000 1.929 465 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 465 A C 2.014 179.559 177.584 -0.066 0.000 1.176 465 A CA 0.735 52.810 52.037 0.062 0.000 0.628 465 A CB -0.235 18.725 19.000 -0.067 0.000 0.816 465 A HN 0.344 nan 8.150 nan 0.000 0.444 466 L N -1.021 120.167 121.223 -0.059 0.000 2.966 466 L HA 0.378 4.717 4.340 -0.002 0.000 0.262 466 L C -0.760 176.073 176.870 -0.060 0.000 1.165 466 L CA -0.115 54.674 54.840 -0.085 0.000 0.978 466 L CB 0.807 42.832 42.059 -0.056 0.000 1.337 466 L HN 0.141 nan 8.230 nan 0.000 0.563 467 I N 0.124 120.676 120.570 -0.031 0.000 2.656 467 I HA 0.717 4.886 4.170 -0.002 0.000 0.292 467 I C 0.055 176.174 176.117 0.003 0.000 1.144 467 I CA -0.346 60.947 61.300 -0.013 0.000 1.038 467 I CB 1.581 39.581 38.000 0.000 0.000 1.244 467 I HN 0.062 nan 8.210 nan 0.000 0.420 468 G N 6.453 115.260 108.800 0.012 0.000 2.356 468 G HA2 0.248 4.207 3.960 -0.002 0.000 0.300 468 G HA3 0.248 4.207 3.960 -0.002 0.000 0.300 468 G C -3.431 171.491 174.900 0.037 0.000 1.331 468 G CA -0.810 44.306 45.100 0.026 0.000 0.905 468 G HN 0.280 nan 8.290 nan 0.000 0.587 469 P HA 0.394 nan 4.420 nan 0.000 0.267 469 P C 1.013 178.327 177.300 0.023 0.000 1.209 469 P CA 1.919 65.032 63.100 0.022 0.000 0.763 469 P CB 0.904 32.613 31.700 0.014 0.000 0.816 470 G N 2.921 111.707 108.800 -0.022 0.000 2.179 470 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.260 470 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.260 470 G C 0.082 175.098 174.900 0.192 0.000 0.977 470 G CA -0.482 44.609 45.100 -0.015 0.000 0.641 470 G HN 0.466 nan 8.290 nan 0.000 0.533 471 I N 1.707 122.355 120.570 0.130 0.000 2.315 471 I HA 0.343 4.512 4.170 -0.002 0.000 0.291 471 I C -1.882 174.167 176.117 -0.112 0.000 1.006 471 I CA -3.302 57.962 61.300 -0.060 0.000 1.265 471 I CB 0.750 38.711 38.000 -0.065 0.000 1.387 471 I HN -0.169 nan 8.210 nan 0.000 0.475 472 P HA 0.175 nan 4.420 nan 0.000 0.267 472 P C 0.457 177.569 177.300 -0.313 0.000 1.200 472 P CA 0.064 62.802 63.100 -0.604 0.000 0.772 472 P CB 0.784 32.034 31.700 -0.750 0.000 0.855 473 R N 0.374 120.714 120.500 -0.267 0.000 2.316 473 R HA 0.178 4.517 4.340 -0.002 0.000 0.201 473 R C 0.231 176.455 176.300 -0.126 0.000 0.888 473 R CA 0.195 56.216 56.100 -0.132 0.000 1.041 473 R CB 0.184 30.454 30.300 -0.051 0.000 1.115 473 R HN 0.610 nan 8.270 nan 0.000 0.559 474 H N -0.840 117.982 119.070 -0.413 0.000 3.112 474 H HA 0.468 5.023 4.556 -0.001 0.000 0.347 474 H C -1.924 172.936 175.328 -0.781 0.000 1.188 474 H CA -0.588 55.115 56.048 -0.575 0.000 1.240 474 H CB 1.738 31.148 29.762 -0.587 0.000 1.920 474 H HN 0.082 nan 8.280 nan 0.000 0.535 475 A N 4.932 126.865 122.820 -1.478 0.000 2.267 475 A HA 0.462 4.781 4.320 -0.002 0.000 0.315 475 A C -0.420 176.654 177.584 -0.849 0.000 1.297 475 A CA -0.714 50.645 52.037 -1.130 0.000 0.865 475 A CB 0.306 18.376 19.000 -1.549 0.000 1.165 475 A HN 0.672 nan 8.150 nan 0.000 0.513 476 R N 3.056 123.293 120.500 -0.438 0.000 2.221 476 R HA 0.239 4.578 4.340 -0.002 0.000 0.327 476 R C -0.634 175.585 176.300 -0.134 0.000 1.033 476 R CA -0.283 55.671 56.100 -0.244 0.000 0.887 476 R CB 0.521 30.729 30.300 -0.153 0.000 1.057 476 R HN 0.841 nan 8.270 nan 0.000 0.455 477 Q N 4.876 124.549 119.800 -0.211 0.000 2.281 477 Q HA 0.091 4.430 4.340 -0.002 0.000 0.267 477 Q C 0.925 176.808 176.000 -0.194 0.000 1.053 477 Q CA 0.110 55.681 55.803 -0.386 0.000 0.905 477 Q CB 0.871 29.332 28.738 -0.462 0.000 1.195 477 Q HN 0.712 nan 8.270 nan 0.000 0.398 478 I N -1.284 119.191 120.570 -0.158 0.000 4.139 478 I HA 0.262 4.431 4.170 -0.002 0.000 0.320 478 I C -0.139 175.928 176.117 -0.082 0.000 1.290 478 I CA -0.094 61.166 61.300 -0.068 0.000 1.253 478 I CB 0.596 38.607 38.000 0.017 0.000 1.122 478 I HN 0.256 nan 8.210 nan 0.000 0.421 479 N N 0.864 119.483 118.700 -0.135 0.000 2.308 479 N HA 0.380 5.119 4.740 -0.002 0.000 0.283 479 N C -1.271 174.124 175.510 -0.192 0.000 1.105 479 N CA -0.306 52.664 53.050 -0.134 0.000 0.840 479 N CB 2.523 40.932 38.487 -0.129 0.000 1.633 479 N HN -0.084 nan 8.380 nan 0.000 0.476 480 T N 1.510 115.958 114.554 -0.176 0.000 2.797 480 T HA 0.485 4.834 4.350 -0.002 0.000 0.279 480 T C 0.182 174.713 174.700 -0.282 0.000 0.991 480 T CA -0.480 61.495 62.100 -0.209 0.000 0.979 480 T CB 0.753 69.534 68.868 -0.146 0.000 0.943 480 T HN 0.169 nan 8.240 nan 0.000 0.444 481 L N 4.193 125.137 121.223 -0.465 0.000 2.272 481 L HA 0.410 4.749 4.340 -0.002 0.000 0.284 481 L C 0.266 176.808 176.870 -0.546 0.000 1.045 481 L CA -0.645 53.628 54.840 -0.945 0.000 0.842 481 L CB 0.041 41.099 42.059 -1.668 0.000 1.224 481 L HN 0.621 nan 8.230 nan 0.000 0.430 482 N N 1.251 119.858 118.700 -0.156 0.000 3.050 482 N HA 0.014 4.753 4.740 -0.002 0.000 0.289 482 N C 1.041 176.720 175.510 0.280 0.000 1.209 482 N CA -0.156 52.940 53.050 0.078 0.000 1.154 482 N CB 0.182 38.724 38.487 0.091 0.000 1.444 482 N HN 0.481 nan 8.380 nan 0.000 0.529 483 H N 1.726 120.918 119.070 0.203 0.000 2.352 483 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 483 H C 1.775 177.209 175.328 0.177 0.000 1.097 483 H CA 2.225 58.463 56.048 0.317 0.000 1.311 483 H CB 0.142 30.051 29.762 0.244 0.000 1.377 483 H HN 0.628 nan 8.280 nan 0.000 0.504 484 G N -0.961 108.006 108.800 0.278 0.000 2.176 484 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.253 484 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.253 484 G C -0.160 174.868 174.900 0.214 0.000 0.979 484 G CA 0.471 45.686 45.100 0.192 0.000 0.641 484 G HN 0.471 nan 8.290 nan 0.000 0.530 485 E N -0.702 119.679 120.200 0.302 0.000 2.393 485 E HA 0.530 4.879 4.350 -0.002 0.000 0.273 485 E C 0.226 176.914 176.600 0.147 0.000 0.918 485 E CA -0.826 55.708 56.400 0.223 0.000 0.773 485 E CB 2.125 31.959 29.700 0.223 0.000 1.275 485 E HN 0.202 nan 8.360 nan 0.000 0.451 486 V N 1.512 121.533 119.914 0.178 0.000 2.584 486 V HA -0.043 4.076 4.120 -0.002 0.000 0.303 486 V C 0.265 176.356 176.094 -0.004 0.000 1.035 486 V CA 0.200 62.531 62.300 0.052 0.000 1.172 486 V CB 0.381 32.171 31.823 -0.055 0.000 0.896 486 V HN 0.332 nan 8.190 nan 0.000 0.486 487 V N 5.881 125.760 119.914 -0.059 0.000 2.322 487 V HA 0.078 4.197 4.120 -0.002 0.000 0.258 487 V C 0.775 176.834 176.094 -0.059 0.000 1.074 487 V CA -0.195 62.048 62.300 -0.094 0.000 0.909 487 V CB 0.493 32.265 31.823 -0.085 0.000 1.090 487 V HN 1.156 nan 8.190 nan 0.000 0.486 488 C N 3.428 122.703 119.300 -0.041 0.000 2.696 488 C HA 0.611 5.070 4.460 -0.002 0.000 0.264 488 C C 1.223 176.211 174.990 -0.003 0.000 1.288 488 C CA 0.197 59.189 59.018 -0.043 0.000 1.717 488 C CB -1.039 26.676 27.740 -0.042 0.000 1.893 488 C HN 0.871 nan 8.230 nan 0.000 0.577 489 A N 0.431 123.262 122.820 0.019 0.000 2.488 489 A HA 0.717 5.036 4.320 -0.002 0.000 0.298 489 A C -0.927 176.699 177.584 0.071 0.000 1.044 489 A CA -0.264 51.803 52.037 0.051 0.000 0.693 489 A CB 1.124 20.165 19.000 0.068 0.000 1.272 489 A HN 0.620 nan 8.150 nan 0.000 0.402 490 V N -1.060 118.908 119.914 0.090 0.000 2.841 490 V HA 0.983 5.102 4.120 -0.002 0.000 0.310 490 V C -0.482 175.702 176.094 0.150 0.000 1.090 490 V CA -0.254 62.120 62.300 0.124 0.000 0.930 490 V CB 1.310 33.191 31.823 0.097 0.000 1.014 490 V HN 1.277 nan 8.190 nan 0.000 0.425 491 T N 3.347 118.026 114.554 0.209 0.000 2.868 491 T HA 0.788 5.137 4.350 -0.002 0.000 0.306 491 T C -1.444 173.440 174.700 0.308 0.000 1.224 491 T CA -0.437 61.791 62.100 0.213 0.000 1.012 491 T CB 1.580 70.531 68.868 0.139 0.000 1.221 491 T HN 0.789 nan 8.240 nan 0.000 0.499 492 I N 2.647 123.372 120.570 0.259 0.000 2.545 492 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 492 I C 0.591 176.850 176.117 0.238 0.000 1.040 492 I CA -1.003 60.453 61.300 0.259 0.000 1.068 492 I CB 2.323 40.436 38.000 0.188 0.000 1.251 492 I HN 0.723 nan 8.210 nan 0.000 0.424 493 S N 3.408 119.279 115.700 0.286 0.000 2.584 493 S HA 0.213 4.682 4.470 -0.002 0.000 0.270 493 S C -0.264 174.406 174.600 0.116 0.000 1.346 493 S CA -0.429 57.908 58.200 0.228 0.000 1.018 493 S CB 0.937 64.315 63.200 0.298 0.000 0.899 493 S HN 0.681 nan 8.310 nan 0.000 0.542 494 N N 1.857 120.605 118.700 0.080 0.000 2.491 494 N HA 0.495 5.234 4.740 -0.002 0.000 0.274 494 N C -2.852 172.680 175.510 0.037 0.000 1.023 494 N CA -1.747 51.321 53.050 0.030 0.000 0.902 494 N CB 0.932 39.415 38.487 -0.008 0.000 1.267 494 N HN 0.500 nan 8.380 nan 0.000 0.503 495 P HA 0.164 nan 4.420 nan 0.000 0.272 495 P C -0.500 176.818 177.300 0.030 0.000 1.230 495 P CA -0.167 62.947 63.100 0.023 0.000 0.788 495 P CB 0.157 31.867 31.700 0.018 0.000 0.949 496 T N 2.306 116.882 114.554 0.036 0.000 2.831 496 T HA 0.062 4.411 4.350 -0.002 0.000 0.291 496 T C 0.971 175.637 174.700 -0.056 0.000 0.981 496 T CA 0.301 62.417 62.100 0.026 0.000 1.174 496 T CB 0.620 69.543 68.868 0.090 0.000 0.929 496 T HN 0.536 nan 8.240 nan 0.000 0.532 497 R N 1.602 122.035 120.500 -0.112 0.000 3.892 497 R HA 0.044 4.383 4.340 -0.002 0.000 0.051 497 R C -0.541 175.521 176.300 -0.396 0.000 0.775 497 R CA -0.124 55.804 56.100 -0.287 0.000 2.306 497 R CB 0.447 30.541 30.300 -0.343 0.000 1.401 497 R HN 0.711 nan 8.270 nan 0.000 0.457 498 H N 0.243 119.306 119.070 -0.012 0.000 2.472 498 H HA 0.505 5.060 4.556 -0.002 0.000 0.338 498 H C -0.943 174.348 175.328 -0.063 0.000 1.133 498 H CA -0.641 55.354 56.048 -0.088 0.000 1.216 498 H CB 2.501 32.149 29.762 -0.191 0.000 1.497 498 H HN -0.147 nan 8.280 nan 0.000 0.500 499 V N 3.142 123.066 119.914 0.018 0.000 2.581 499 V HA 0.248 4.367 4.120 -0.002 0.000 0.303 499 V C -1.011 175.056 176.094 -0.044 0.000 1.041 499 V CA -0.822 61.530 62.300 0.086 0.000 0.907 499 V CB 1.058 32.932 31.823 0.085 0.000 0.994 499 V HN 0.654 nan 8.190 nan 0.000 0.442 500 Y N 1.591 122.038 120.300 0.245 0.000 2.328 500 Y HA 0.594 5.143 4.550 -0.002 0.000 0.336 500 Y C 0.599 176.636 175.900 0.228 0.000 0.960 500 Y CA -0.824 57.407 58.100 0.218 0.000 1.134 500 Y CB 2.026 40.548 38.460 0.103 0.000 1.166 500 Y HN 0.678 nan 8.280 nan 0.000 0.464 501 T N -0.382 114.431 114.554 0.431 0.000 2.792 501 T HA 0.720 5.069 4.350 -0.002 0.000 0.280 501 T C 0.102 174.946 174.700 0.240 0.000 0.990 501 T CA -0.943 61.355 62.100 0.331 0.000 0.960 501 T CB 1.450 70.587 68.868 0.448 0.000 0.939 501 T HN 0.877 nan 8.240 nan 0.000 0.439 502 G N 1.182 110.030 108.800 0.080 0.000 2.319 502 G HA2 0.600 4.559 3.960 -0.002 0.000 0.308 502 G HA3 0.600 4.559 3.960 -0.002 0.000 0.308 502 G C 0.260 175.084 174.900 -0.125 0.000 1.117 502 G CA -0.468 44.651 45.100 0.031 0.000 0.903 502 G HN 1.036 nan 8.290 nan 0.000 0.436 503 G N 1.048 109.741 108.800 -0.178 0.000 3.410 503 G HA2 0.457 4.416 3.960 -0.002 0.000 0.189 503 G HA3 0.457 4.416 3.960 -0.002 0.000 0.189 503 G C -0.330 174.602 174.900 0.052 0.000 1.404 503 G CA -0.523 44.468 45.100 -0.181 0.000 0.898 503 G HN 0.614 nan 8.290 nan 0.000 0.650 504 K N 0.415 120.783 120.400 -0.054 0.000 2.334 504 K HA 0.476 4.795 4.320 -0.002 0.000 0.265 504 K C 0.603 177.126 176.600 -0.129 0.000 1.039 504 K CA 0.294 56.375 56.287 -0.344 0.000 0.920 504 K CB 0.471 32.559 32.500 -0.688 0.000 1.160 504 K HN 1.001 nan 8.250 nan 0.000 0.451 505 G N 2.570 111.323 108.800 -0.078 0.000 2.168 505 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.257 505 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.257 505 G C -0.272 174.647 174.900 0.032 0.000 0.997 505 G CA 0.326 45.419 45.100 -0.013 0.000 0.708 505 G HN 0.677 nan 8.290 nan 0.000 0.520 506 C N -0.314 119.024 119.300 0.064 0.000 2.931 506 C HA 0.605 5.064 4.460 -0.002 0.000 0.370 506 C C -0.250 174.822 174.990 0.137 0.000 1.071 506 C CA -0.427 58.635 59.018 0.074 0.000 1.266 506 C CB 1.333 29.134 27.740 0.102 0.000 1.691 506 C HN 0.689 nan 8.230 nan 0.000 0.511 507 V N 6.305 126.227 119.914 0.013 0.000 2.398 507 V HA 0.487 4.606 4.120 -0.002 0.000 0.286 507 V C 0.010 176.108 176.094 0.006 0.000 1.026 507 V CA -0.369 61.973 62.300 0.071 0.000 0.868 507 V CB 1.577 33.357 31.823 -0.073 0.000 0.982 507 V HN 0.829 nan 8.190 nan 0.000 0.443 508 K N 3.090 123.569 120.400 0.131 0.000 2.118 508 K HA 0.781 5.100 4.320 -0.002 0.000 0.254 508 K C -1.184 175.241 176.600 -0.291 0.000 0.961 508 K CA -0.704 55.455 56.287 -0.214 0.000 0.876 508 K CB 2.297 34.542 32.500 -0.424 0.000 1.077 508 K HN 0.444 nan 8.250 nan 0.000 0.440 509 V N 2.011 121.550 119.914 -0.625 0.000 2.495 509 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 509 V C -1.289 174.387 176.094 -0.697 0.000 1.031 509 V CA -0.930 61.007 62.300 -0.604 0.000 0.871 509 V CB 0.768 32.266 31.823 -0.542 0.000 0.988 509 V HN 0.692 nan 8.190 nan 0.000 0.432 510 W N 1.426 122.602 121.300 -0.208 0.000 2.819 510 W HA 0.567 5.226 4.660 -0.002 0.000 0.337 510 W C -0.477 176.028 176.519 -0.024 0.000 1.077 510 W CA -0.635 56.658 57.345 -0.087 0.000 1.226 510 W CB 1.202 30.614 29.460 -0.080 0.000 1.419 510 W HN 0.427 nan 8.180 nan 0.000 0.502 511 D N 3.473 123.998 120.400 0.209 0.000 2.427 511 D HA 0.206 4.845 4.640 -0.002 0.000 0.226 511 D C 0.395 176.691 176.300 -0.007 0.000 1.076 511 D CA -0.364 53.664 54.000 0.046 0.000 0.849 511 D CB 0.994 41.828 40.800 0.057 0.000 1.052 511 D HN 0.579 nan 8.370 nan 0.000 0.515 512 I N 1.333 121.835 120.570 -0.114 0.000 3.812 512 I HA 0.137 4.306 4.170 -0.002 0.000 0.319 512 I C 0.637 176.630 176.117 -0.206 0.000 1.353 512 I CA -0.344 60.868 61.300 -0.147 0.000 1.170 512 I CB -0.038 37.825 38.000 -0.228 0.000 1.057 512 I HN 0.101 nan 8.210 nan 0.000 0.411 513 S N -0.480 115.056 115.700 -0.273 0.000 2.849 513 S HA 0.255 4.724 4.470 -0.002 0.000 0.244 513 S C 0.274 174.670 174.600 -0.339 0.000 1.297 513 S CA -0.292 57.717 58.200 -0.317 0.000 1.241 513 S CB -1.004 61.966 63.200 -0.385 0.000 0.958 513 S HN 0.761 nan 8.310 nan 0.000 0.489 514 H N -1.189 117.861 119.070 -0.033 0.000 3.619 514 H HA 0.161 4.716 4.556 -0.002 0.000 0.273 514 H C -2.017 173.307 175.328 -0.007 0.000 1.111 514 H CA -1.039 55.001 56.048 -0.014 0.000 1.140 514 H CB 0.035 29.790 29.762 -0.012 0.000 2.400 514 H HN 0.305 nan 8.280 nan 0.000 0.847 515 P HA -0.330 nan 4.420 nan 0.000 0.277 515 P C 1.106 178.442 177.300 0.059 0.000 0.819 515 P CA 2.854 65.988 63.100 0.057 0.000 1.008 515 P CB -0.556 31.170 31.700 0.043 0.000 0.903 516 G N -0.902 107.929 108.800 0.051 0.000 2.165 516 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.226 516 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.226 516 G C 0.154 175.070 174.900 0.027 0.000 1.035 516 G CA 0.903 46.023 45.100 0.033 0.000 0.744 516 G HN 1.056 nan 8.290 nan 0.000 0.501 517 N N -1.020 117.696 118.700 0.028 0.000 6.457 517 N HA -0.285 4.454 4.740 -0.002 0.000 0.399 517 N C 0.341 175.888 175.510 0.062 0.000 0.936 517 N CA 2.516 55.605 53.050 0.065 0.000 1.608 517 N CB -0.751 37.823 38.487 0.145 0.000 0.771 517 N HN 1.247 nan 8.380 nan 0.000 0.452 518 K N -2.917 117.553 120.400 0.117 0.000 1.774 518 K HA 0.025 4.345 4.320 -0.002 0.000 0.095 518 K C -1.393 175.386 176.600 0.299 0.000 1.841 518 K CA 0.595 56.967 56.287 0.142 0.000 0.754 518 K CB -1.299 31.239 32.500 0.064 0.000 2.891 518 K HN 0.999 nan 8.250 nan 0.000 0.567 519 S N 0.796 116.652 115.700 0.260 0.000 2.536 519 S HA 0.742 5.211 4.470 -0.002 0.000 0.298 519 S C -2.839 171.715 174.600 -0.076 0.000 1.083 519 S CA -1.303 56.988 58.200 0.151 0.000 0.995 519 S CB 1.994 65.212 63.200 0.030 0.000 1.058 519 S HN -0.023 nan 8.310 nan 0.000 0.488 520 P HA 0.205 nan 4.420 nan 0.000 0.275 520 P C 1.064 178.093 177.300 -0.451 0.000 1.228 520 P CA -0.650 61.894 63.100 -0.928 0.000 0.786 520 P CB 1.014 31.923 31.700 -1.318 0.000 0.927 521 V N -0.713 118.978 119.914 -0.372 0.000 3.471 521 V HA 0.225 4.344 4.120 -0.002 0.000 0.258 521 V C 0.734 176.693 176.094 -0.224 0.000 1.192 521 V CA 0.734 62.911 62.300 -0.204 0.000 1.116 521 V CB -0.224 31.547 31.823 -0.087 0.000 0.792 521 V HN 0.622 nan 8.190 nan 0.000 0.459 522 S N -0.326 115.184 115.700 -0.317 0.000 2.636 522 S HA 0.604 5.073 4.470 -0.002 0.000 0.268 522 S C -1.797 172.604 174.600 -0.331 0.000 1.159 522 S CA -0.317 57.723 58.200 -0.267 0.000 0.815 522 S CB 1.977 65.048 63.200 -0.216 0.000 1.130 522 S HN 0.867 nan 8.310 nan 0.000 0.471 523 Q N 1.642 121.282 119.800 -0.266 0.000 2.435 523 Q HA 0.624 4.963 4.340 -0.002 0.000 0.282 523 Q C -2.034 173.794 176.000 -0.288 0.000 1.020 523 Q CA -0.979 54.654 55.803 -0.283 0.000 0.820 523 Q CB 1.314 29.890 28.738 -0.271 0.000 1.436 523 Q HN 0.609 nan 8.270 nan 0.000 0.395 524 L N 2.661 123.642 121.223 -0.404 0.000 2.353 524 L HA 0.463 4.802 4.340 -0.002 0.000 0.270 524 L C -1.053 175.578 176.870 -0.398 0.000 1.003 524 L CA -0.915 53.452 54.840 -0.789 0.000 0.862 524 L CB 1.430 42.576 42.059 -1.522 0.000 1.221 524 L HN 0.612 nan 8.230 nan 0.000 0.430 525 D N 2.188 122.555 120.400 -0.055 0.000 2.295 525 D HA 0.183 4.822 4.640 -0.002 0.000 0.248 525 D C -0.132 176.327 176.300 0.265 0.000 1.154 525 D CA -0.173 53.877 54.000 0.084 0.000 0.857 525 D CB 1.799 42.644 40.800 0.076 0.000 1.117 525 D HN 0.389 nan 8.370 nan 0.000 0.468 526 C N 2.369 121.783 119.300 0.190 0.000 2.604 526 C HA 0.121 4.580 4.460 -0.002 0.000 0.396 526 C C 2.596 177.663 174.990 0.129 0.000 1.282 526 C CA -0.664 58.485 59.018 0.218 0.000 2.292 526 C CB 0.161 27.990 27.740 0.147 0.000 2.633 526 C HN 0.724 nan 8.230 nan 0.000 0.620 527 L N 1.700 122.982 121.223 0.099 0.000 2.017 527 L HA -0.243 4.096 4.340 -0.002 0.000 0.234 527 L C 1.135 178.023 176.870 0.030 0.000 1.097 527 L CA 2.050 56.916 54.840 0.042 0.000 0.816 527 L CB -0.294 41.774 42.059 0.015 0.000 0.914 527 L HN 0.889 nan 8.230 nan 0.000 0.444 528 N N -1.054 117.661 118.700 0.024 0.000 2.400 528 N HA 0.138 4.877 4.740 -0.002 0.000 0.288 528 N C 0.546 176.060 175.510 0.007 0.000 1.024 528 N CA -0.682 52.376 53.050 0.013 0.000 0.894 528 N CB 1.023 39.514 38.487 0.006 0.000 1.173 528 N HN 0.104 nan 8.380 nan 0.000 0.487 529 R N 1.527 122.026 120.500 -0.002 0.000 2.346 529 R HA 0.135 4.474 4.340 -0.002 0.000 0.225 529 R C -0.767 175.500 176.300 -0.056 0.000 0.987 529 R CA 0.510 56.601 56.100 -0.016 0.000 1.106 529 R CB -0.130 30.164 30.300 -0.009 0.000 1.090 529 R HN 0.539 nan 8.270 nan 0.000 0.502 530 D N -0.374 119.990 120.400 -0.060 0.000 2.433 530 D HA 0.124 4.763 4.640 -0.002 0.000 0.211 530 D C -0.651 175.561 176.300 -0.147 0.000 1.114 530 D CA -0.071 53.870 54.000 -0.099 0.000 0.837 530 D CB 0.440 41.209 40.800 -0.051 0.000 0.984 530 D HN 0.152 nan 8.370 nan 0.000 0.505 531 N N 0.587 119.222 118.700 -0.110 0.000 2.421 531 N HA 0.147 4.886 4.740 -0.002 0.000 0.285 531 N C -0.792 174.652 175.510 -0.112 0.000 1.027 531 N CA -0.392 52.616 53.050 -0.070 0.000 0.918 531 N CB 0.824 39.320 38.487 0.015 0.000 1.152 531 N HN 0.012 nan 8.380 nan 0.000 0.485 532 Y N 1.128 121.451 120.300 0.039 0.000 2.610 532 Y HA 0.092 4.641 4.550 -0.002 0.000 0.332 532 Y C 1.093 177.017 175.900 0.041 0.000 1.201 532 Y CA 0.154 58.272 58.100 0.030 0.000 1.465 532 Y CB 0.286 38.754 38.460 0.013 0.000 1.283 532 Y HN 0.332 nan 8.280 nan 0.000 0.563 533 I N 5.054 125.734 120.570 0.183 0.000 2.496 533 I HA 0.069 4.238 4.170 -0.002 0.000 0.285 533 I C 1.035 177.237 176.117 0.141 0.000 1.080 533 I CA 0.138 61.520 61.300 0.137 0.000 1.404 533 I CB 0.678 38.736 38.000 0.097 0.000 1.403 533 I HN 0.595 nan 8.210 nan 0.000 0.539 534 R N 2.719 123.296 120.500 0.129 0.000 2.279 534 R HA 0.307 4.646 4.340 -0.002 0.000 0.195 534 R C 0.028 176.387 176.300 0.099 0.000 0.905 534 R CA 0.166 56.337 56.100 0.118 0.000 1.044 534 R CB 0.507 30.914 30.300 0.178 0.000 1.056 534 R HN 0.599 nan 8.270 nan 0.000 0.535 535 S N -0.003 115.754 115.700 0.096 0.000 2.548 535 S HA 0.428 4.897 4.470 -0.002 0.000 0.278 535 S C -1.363 173.283 174.600 0.076 0.000 1.150 535 S CA -0.744 57.509 58.200 0.088 0.000 0.907 535 S CB 0.882 64.141 63.200 0.098 0.000 1.108 535 S HN 0.315 nan 8.310 nan 0.000 0.459 536 C N 3.449 122.791 119.300 0.069 0.000 2.698 536 C HA 0.940 5.399 4.460 -0.002 0.000 0.309 536 C C -1.354 173.653 174.990 0.030 0.000 1.186 536 C CA -0.945 58.099 59.018 0.043 0.000 1.474 536 C CB 1.348 29.106 27.740 0.031 0.000 2.020 536 C HN 0.750 nan 8.230 nan 0.000 0.474 537 K N 2.517 122.919 120.400 0.003 0.000 2.501 537 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 537 K C -1.378 175.198 176.600 -0.041 0.000 0.934 537 K CA -0.369 55.922 56.287 0.007 0.000 0.797 537 K CB 2.361 34.892 32.500 0.053 0.000 1.270 537 K HN 0.832 nan 8.250 nan 0.000 0.431 538 L N 3.043 124.232 121.223 -0.056 0.000 2.334 538 L HA 0.420 4.759 4.340 -0.002 0.000 0.277 538 L C 0.500 177.367 176.870 -0.004 0.000 1.075 538 L CA -0.870 53.926 54.840 -0.073 0.000 0.804 538 L CB 0.643 42.641 42.059 -0.101 0.000 1.174 538 L HN 0.299 nan 8.230 nan 0.000 0.438 539 L N 3.623 124.847 121.223 0.001 0.000 2.467 539 L HA 0.076 4.415 4.340 -0.002 0.000 0.270 539 L C -1.244 175.642 176.870 0.025 0.000 1.205 539 L CA -1.360 53.494 54.840 0.023 0.000 0.828 539 L CB 0.213 42.286 42.059 0.025 0.000 1.101 539 L HN 0.438 nan 8.230 nan 0.000 0.479 540 P HA -0.203 nan 4.420 nan 0.000 0.217 540 P C 0.810 178.129 177.300 0.031 0.000 1.148 540 P CA 1.399 64.519 63.100 0.033 0.000 0.828 540 P CB 0.015 31.736 31.700 0.034 0.000 0.783 541 D N -2.136 118.282 120.400 0.030 0.000 2.350 541 D HA -0.008 4.631 4.640 -0.002 0.000 0.216 541 D C 1.495 177.821 176.300 0.042 0.000 0.968 541 D CA 0.937 54.956 54.000 0.032 0.000 0.894 541 D CB -1.077 39.740 40.800 0.029 0.000 0.909 541 D HN 0.192 nan 8.370 nan 0.000 0.520 542 G N 0.004 108.828 108.800 0.041 0.000 2.189 542 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.267 542 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.267 542 G C 0.949 175.884 174.900 0.058 0.000 0.975 542 G CA 0.594 45.728 45.100 0.057 0.000 0.644 542 G HN 0.887 nan 8.290 nan 0.000 0.537 543 C N -0.670 118.657 119.300 0.045 0.000 2.881 543 C HA 0.721 5.180 4.460 -0.002 0.000 0.290 543 C C 0.581 175.597 174.990 0.043 0.000 1.362 543 C CA -0.075 58.972 59.018 0.048 0.000 1.757 543 C CB -0.949 26.822 27.740 0.052 0.000 2.265 543 C HN 0.418 nan 8.230 nan 0.000 0.600 544 T N 1.959 116.528 114.554 0.025 0.000 2.881 544 T HA 0.618 4.967 4.350 -0.002 0.000 0.290 544 T C -1.232 173.465 174.700 -0.006 0.000 1.000 544 T CA -0.123 61.996 62.100 0.032 0.000 0.978 544 T CB 1.989 70.876 68.868 0.032 0.000 0.997 544 T HN 0.280 nan 8.240 nan 0.000 0.443 545 L N 3.902 125.139 121.223 0.023 0.000 2.356 545 L HA 0.721 5.060 4.340 -0.002 0.000 0.277 545 L C -1.456 175.458 176.870 0.073 0.000 0.996 545 L CA -0.654 54.168 54.840 -0.030 0.000 0.822 545 L CB 1.089 43.062 42.059 -0.144 0.000 1.256 545 L HN 0.595 nan 8.230 nan 0.000 0.413 546 I N 5.416 126.005 120.570 0.033 0.000 2.336 546 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 546 I C -0.634 175.520 176.117 0.062 0.000 0.991 546 I CA -0.333 60.996 61.300 0.049 0.000 1.227 546 I CB 1.701 39.704 38.000 0.006 0.000 1.366 546 I HN 0.234 nan 8.210 nan 0.000 0.466 547 V N 5.201 125.178 119.914 0.105 0.000 2.540 547 V HA 0.885 5.005 4.120 -0.002 0.000 0.302 547 V C 0.299 176.434 176.094 0.069 0.000 1.035 547 V CA -0.506 61.856 62.300 0.104 0.000 0.873 547 V CB 1.548 33.472 31.823 0.169 0.000 0.992 547 V HN 0.879 nan 8.190 nan 0.000 0.428 548 G N 1.526 110.363 108.800 0.062 0.000 2.612 548 G HA2 0.868 4.827 3.960 -0.002 0.000 0.298 548 G HA3 0.868 4.827 3.960 -0.002 0.000 0.298 548 G C -0.386 174.562 174.900 0.080 0.000 1.336 548 G CA -0.014 45.116 45.100 0.050 0.000 0.953 548 G HN 1.191 nan 8.290 nan 0.000 0.482 549 G N -0.719 108.129 108.800 0.080 0.000 2.474 549 G HA2 0.370 4.329 3.960 -0.002 0.000 0.234 549 G HA3 0.370 4.329 3.960 -0.002 0.000 0.234 549 G C -0.816 174.152 174.900 0.115 0.000 1.204 549 G CA -0.642 44.529 45.100 0.119 0.000 0.939 549 G HN 0.523 nan 8.290 nan 0.000 0.491 550 E N 0.981 121.267 120.200 0.145 0.000 2.773 550 E HA 0.487 4.836 4.350 -0.002 0.000 0.302 550 E C 0.206 176.859 176.600 0.088 0.000 1.574 550 E CA 0.296 56.780 56.400 0.141 0.000 1.775 550 E CB 0.129 29.940 29.700 0.186 0.000 1.413 550 E HN 0.705 nan 8.360 nan 0.000 0.471 551 A N 0.370 123.227 122.820 0.061 0.000 2.609 551 A HA 0.348 4.667 4.320 -0.002 0.000 0.291 551 A C 0.318 177.916 177.584 0.024 0.000 1.096 551 A CA -0.731 51.330 52.037 0.040 0.000 0.684 551 A CB 1.201 20.222 19.000 0.034 0.000 1.282 551 A HN 0.186 nan 8.150 nan 0.000 0.412 552 S N -0.303 115.409 115.700 0.020 0.000 2.840 552 S HA 0.357 4.826 4.470 -0.002 0.000 0.235 552 S C 0.286 174.891 174.600 0.008 0.000 0.968 552 S CA 0.652 58.864 58.200 0.019 0.000 1.026 552 S CB -0.559 62.656 63.200 0.026 0.000 0.788 552 S HN 1.482 nan 8.310 nan 0.000 0.487 553 T N 1.477 116.023 114.554 -0.013 0.000 2.991 553 T HA 0.529 4.878 4.350 -0.002 0.000 0.303 553 T C -0.961 173.686 174.700 -0.089 0.000 1.015 553 T CA -0.771 61.294 62.100 -0.058 0.000 1.007 553 T CB 0.669 69.509 68.868 -0.047 0.000 1.034 553 T HN 0.352 nan 8.240 nan 0.000 0.446 554 L N 3.992 125.097 121.223 -0.196 0.000 2.292 554 L HA 0.549 4.888 4.340 -0.002 0.000 0.284 554 L C 0.392 177.140 176.870 -0.204 0.000 1.065 554 L CA -0.728 53.983 54.840 -0.216 0.000 0.806 554 L CB 1.677 43.494 42.059 -0.403 0.000 1.175 554 L HN 0.585 nan 8.230 nan 0.000 0.431 555 S N 4.095 119.745 115.700 -0.083 0.000 2.489 555 S HA 0.606 5.075 4.470 -0.002 0.000 0.291 555 S C -0.205 174.363 174.600 -0.053 0.000 1.151 555 S CA -0.514 57.632 58.200 -0.090 0.000 1.082 555 S CB 1.392 64.620 63.200 0.047 0.000 1.019 555 S HN 0.349 nan 8.310 nan 0.000 0.492 556 I N 2.538 122.998 120.570 -0.183 0.000 2.330 556 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 556 I C -1.140 174.866 176.117 -0.185 0.000 1.001 556 I CA -0.453 60.785 61.300 -0.103 0.000 1.193 556 I CB 0.956 38.886 38.000 -0.116 0.000 1.345 556 I HN 0.570 nan 8.210 nan 0.000 0.461 557 W N 4.882 126.151 121.300 -0.052 0.000 2.429 557 W HA 0.290 4.949 4.660 -0.001 0.000 0.314 557 W C 0.052 176.552 176.519 -0.031 0.000 1.062 557 W CA -0.326 56.997 57.345 -0.037 0.000 1.211 557 W CB 1.048 30.491 29.460 -0.028 0.000 1.305 557 W HN 0.334 nan 8.180 nan 0.000 0.476 558 D N 3.513 124.011 120.400 0.163 0.000 2.295 558 D HA 0.222 4.862 4.640 -0.002 0.000 0.248 558 D C -0.120 176.268 176.300 0.148 0.000 1.154 558 D CA -0.023 54.045 54.000 0.112 0.000 0.857 558 D CB 0.926 41.755 40.800 0.049 0.000 1.117 558 D HN 0.427 nan 8.370 nan 0.000 0.468 559 L N 3.247 124.536 121.223 0.110 0.000 3.141 559 L HA 0.385 4.724 4.340 -0.002 0.000 0.267 559 L C 1.822 178.728 176.870 0.060 0.000 1.281 559 L CA -0.576 54.317 54.840 0.088 0.000 1.037 559 L CB 0.364 42.474 42.059 0.086 0.000 1.407 559 L HN 0.361 nan 8.230 nan 0.000 0.566 560 A N 0.996 123.849 122.820 0.055 0.000 1.865 560 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 560 A C 2.117 179.724 177.584 0.038 0.000 1.191 560 A CA 2.560 54.623 52.037 0.044 0.000 0.623 560 A CB -0.092 18.930 19.000 0.037 0.000 0.826 560 A HN 0.536 nan 8.150 nan 0.000 0.444 561 A N -2.757 120.083 122.820 0.033 0.000 1.570 561 A HA 0.292 4.611 4.320 -0.002 0.000 0.212 561 A C -0.663 176.937 177.584 0.025 0.000 1.855 561 A CA 0.785 52.842 52.037 0.034 0.000 1.415 561 A CB -0.695 18.332 19.000 0.046 0.000 1.376 561 A HN 0.436 nan 8.150 nan 0.000 0.370 562 P HA 0.140 nan 4.420 nan 0.000 0.255 562 P C 0.195 177.496 177.300 0.003 0.000 1.248 562 P CA 1.291 64.399 63.100 0.014 0.000 0.807 562 P CB 0.036 31.744 31.700 0.014 0.000 1.150 563 T N -0.093 114.468 114.554 0.012 0.000 2.779 563 T HA 0.450 4.799 4.350 -0.002 0.000 0.280 563 T C -2.752 171.980 174.700 0.053 0.000 0.987 563 T CA -2.287 59.821 62.100 0.014 0.000 0.966 563 T CB 1.661 70.535 68.868 0.009 0.000 0.933 563 T HN -0.145 nan 8.240 nan 0.000 0.442 564 P HA 0.207 nan 4.420 nan 0.000 0.266 564 P C -0.772 176.691 177.300 0.271 0.000 1.195 564 P CA -0.158 63.057 63.100 0.193 0.000 0.768 564 P CB 0.376 32.178 31.700 0.170 0.000 0.838 565 R N 1.930 122.589 120.500 0.264 0.000 2.628 565 R HA 0.649 4.988 4.340 -0.002 0.000 0.288 565 R C -0.438 175.790 176.300 -0.121 0.000 0.980 565 R CA -1.274 54.882 56.100 0.093 0.000 0.891 565 R CB 0.954 31.262 30.300 0.013 0.000 1.188 565 R HN 0.302 nan 8.270 nan 0.000 0.450 566 I N 2.285 122.534 120.570 -0.535 0.000 2.452 566 I HA 0.094 4.263 4.170 -0.002 0.000 0.287 566 I C 0.740 176.582 176.117 -0.459 0.000 1.079 566 I CA 0.304 61.040 61.300 -0.941 0.000 1.387 566 I CB 0.962 38.177 38.000 -1.309 0.000 1.404 566 I HN 0.872 nan 8.210 nan 0.000 0.522 567 K N 5.964 126.142 120.400 -0.371 0.000 2.168 567 K HA 0.449 4.768 4.320 -0.002 0.000 0.201 567 K C 0.184 176.665 176.600 -0.198 0.000 1.049 567 K CA 0.685 56.847 56.287 -0.208 0.000 0.974 567 K CB 0.246 32.670 32.500 -0.128 0.000 0.792 567 K HN 0.769 nan 8.250 nan 0.000 0.463 568 A N 0.748 123.426 122.820 -0.236 0.000 2.606 568 A HA 0.486 4.805 4.320 -0.002 0.000 0.293 568 A C -1.783 175.659 177.584 -0.237 0.000 1.082 568 A CA -0.847 51.070 52.037 -0.199 0.000 0.685 568 A CB 1.480 20.387 19.000 -0.155 0.000 1.284 568 A HN 0.125 nan 8.150 nan 0.000 0.408 569 E N 1.584 121.662 120.200 -0.203 0.000 2.185 569 E HA 0.419 4.768 4.350 -0.002 0.000 0.261 569 E C -1.305 175.163 176.600 -0.221 0.000 0.879 569 E CA -0.320 55.957 56.400 -0.205 0.000 0.756 569 E CB 1.654 31.262 29.700 -0.154 0.000 1.152 569 E HN 0.554 nan 8.360 nan 0.000 0.416 570 L N 2.583 123.589 121.223 -0.362 0.000 2.255 570 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 570 L C 0.357 177.004 176.870 -0.371 0.000 1.046 570 L CA -0.426 54.061 54.840 -0.589 0.000 0.816 570 L CB 0.696 41.878 42.059 -1.463 0.000 1.197 570 L HN 0.203 nan 8.230 nan 0.000 0.427 571 T N 1.733 116.255 114.554 -0.052 0.000 2.806 571 T HA 0.352 4.701 4.350 -0.002 0.000 0.290 571 T C 0.354 175.198 174.700 0.240 0.000 0.966 571 T CA -0.449 61.688 62.100 0.062 0.000 1.060 571 T CB 1.311 70.212 68.868 0.056 0.000 0.927 571 T HN 0.744 nan 8.240 nan 0.000 0.485 572 S N 1.199 117.010 115.700 0.185 0.000 2.704 572 S HA 0.485 4.954 4.470 -0.002 0.000 0.305 572 S C 1.255 175.919 174.600 0.106 0.000 1.107 572 S CA -0.384 57.946 58.200 0.216 0.000 0.993 572 S CB 1.634 64.980 63.200 0.244 0.000 1.110 572 S HN 0.610 nan 8.310 nan 0.000 0.534 573 S N 0.249 115.996 115.700 0.078 0.000 2.524 573 S HA 0.369 4.838 4.470 -0.002 0.000 0.216 573 S C 0.830 175.452 174.600 0.036 0.000 0.987 573 S CA -0.000 58.227 58.200 0.045 0.000 0.909 573 S CB -0.626 62.592 63.200 0.029 0.000 0.781 573 S HN 1.202 nan 8.310 nan 0.000 0.521 574 A N 3.305 126.149 122.820 0.039 0.000 2.401 574 A HA 0.550 4.869 4.320 -0.002 0.000 0.259 574 A C -0.892 176.698 177.584 0.010 0.000 1.103 574 A CA -1.627 50.420 52.037 0.016 0.000 0.789 574 A CB 0.327 19.327 19.000 0.000 0.000 1.035 574 A HN 0.291 nan 8.150 nan 0.000 0.491 575 P HA 0.040 nan 4.420 nan 0.000 0.225 575 P C 0.250 177.550 177.300 -0.001 0.000 1.148 575 P CA 1.802 64.909 63.100 0.012 0.000 0.779 575 P CB 0.161 31.877 31.700 0.026 0.000 0.780 576 A N -1.301 121.483 122.820 -0.060 0.000 2.604 576 A HA 0.513 4.832 4.320 -0.002 0.000 0.295 576 A C -1.308 176.137 177.584 -0.233 0.000 1.067 576 A CA -0.540 51.436 52.037 -0.102 0.000 0.683 576 A CB 1.011 19.981 19.000 -0.051 0.000 1.281 576 A HN 0.152 nan 8.150 nan 0.000 0.407 577 C N 1.417 120.637 119.300 -0.132 0.000 2.351 577 C HA 0.760 5.219 4.460 -0.002 0.000 0.326 577 C C 0.267 175.258 174.990 0.003 0.000 1.272 577 C CA -0.410 58.545 59.018 -0.105 0.000 1.650 577 C CB -0.757 26.987 27.740 0.006 0.000 2.257 577 C HN 0.842 nan 8.230 nan 0.000 0.505 578 Y N 3.479 123.816 120.300 0.060 0.000 2.481 578 Y HA 0.453 5.002 4.550 -0.002 0.000 0.258 578 Y C 1.229 177.158 175.900 0.048 0.000 1.103 578 Y CA 0.140 58.267 58.100 0.044 0.000 1.287 578 Y CB 0.361 38.841 38.460 0.034 0.000 1.108 578 Y HN 0.889 nan 8.280 nan 0.000 0.529 579 A N 0.468 123.404 122.820 0.193 0.000 2.599 579 A HA 0.669 4.988 4.320 -0.002 0.000 0.294 579 A C -1.913 175.754 177.584 0.137 0.000 1.055 579 A CA -0.607 51.521 52.037 0.150 0.000 0.683 579 A CB 0.831 19.919 19.000 0.147 0.000 1.278 579 A HN 0.120 nan 8.150 nan 0.000 0.412 580 L N 0.430 121.732 121.223 0.132 0.000 2.371 580 L HA 0.931 5.270 4.340 -0.002 0.000 0.262 580 L C 0.151 177.119 176.870 0.163 0.000 1.006 580 L CA -0.737 54.192 54.840 0.149 0.000 0.818 580 L CB 2.357 44.485 42.059 0.116 0.000 1.354 580 L HN 1.132 nan 8.230 nan 0.000 0.415 581 A N 2.244 125.200 122.820 0.227 0.000 2.449 581 A HA 0.827 5.146 4.320 -0.002 0.000 0.302 581 A C -1.228 176.547 177.584 0.319 0.000 1.048 581 A CA -0.472 51.708 52.037 0.239 0.000 0.708 581 A CB 1.519 20.640 19.000 0.202 0.000 1.274 581 A HN 0.445 nan 8.150 nan 0.000 0.410 582 I N 2.196 122.909 120.570 0.237 0.000 2.412 582 I HA 0.330 4.499 4.170 -0.002 0.000 0.296 582 I C 1.057 177.320 176.117 0.244 0.000 0.987 582 I CA -0.230 61.189 61.300 0.199 0.000 1.180 582 I CB 1.424 39.496 38.000 0.120 0.000 1.340 582 I HN 0.820 nan 8.210 nan 0.000 0.455 583 S N 6.153 122.004 115.700 0.251 0.000 2.573 583 S HA 0.184 4.653 4.470 -0.002 0.000 0.277 583 S C -1.793 172.899 174.600 0.153 0.000 1.346 583 S CA -0.728 57.633 58.200 0.267 0.000 1.034 583 S CB 0.473 63.807 63.200 0.223 0.000 0.879 583 S HN 0.458 nan 8.310 nan 0.000 0.528 584 P HA -0.105 nan 4.420 nan 0.000 0.219 584 P C 0.705 178.049 177.300 0.073 0.000 1.146 584 P CA 1.396 64.550 63.100 0.091 0.000 0.808 584 P CB -0.165 31.579 31.700 0.073 0.000 0.779 585 D N -2.309 118.134 120.400 0.072 0.000 2.340 585 D HA 0.016 4.655 4.640 -0.002 0.000 0.220 585 D C 0.418 176.744 176.300 0.044 0.000 1.039 585 D CA 0.208 54.239 54.000 0.051 0.000 0.866 585 D CB -0.689 40.139 40.800 0.045 0.000 0.913 585 D HN -0.091 nan 8.370 nan 0.000 0.523 586 S N -1.051 114.682 115.700 0.055 0.000 2.981 586 S HA -0.230 4.239 4.470 -0.002 0.000 0.274 586 S C 1.170 175.791 174.600 0.034 0.000 1.297 586 S CA 1.086 59.314 58.200 0.046 0.000 1.266 586 S CB -1.412 61.810 63.200 0.036 0.000 1.542 586 S HN 0.480 nan 8.310 nan 0.000 0.674 587 K N 0.072 120.489 120.400 0.029 0.000 2.365 587 K HA 0.218 4.537 4.320 -0.002 0.000 0.197 587 K C 0.295 176.899 176.600 0.006 0.000 1.042 587 K CA 0.761 57.062 56.287 0.023 0.000 0.987 587 K CB 0.388 32.899 32.500 0.019 0.000 0.779 587 K HN 0.330 nan 8.250 nan 0.000 0.484 588 V N 0.628 120.523 119.914 -0.031 0.000 2.709 588 V HA 0.154 4.273 4.120 -0.002 0.000 0.308 588 V C -0.894 175.094 176.094 -0.178 0.000 1.062 588 V CA -1.172 61.042 62.300 -0.144 0.000 0.901 588 V CB 2.006 33.664 31.823 -0.275 0.000 1.003 588 V HN 0.159 nan 8.190 nan 0.000 0.425 589 C N 5.935 125.146 119.300 -0.149 0.000 2.351 589 C HA 0.757 5.216 4.460 -0.002 0.000 0.326 589 C C -0.545 174.363 174.990 -0.137 0.000 1.272 589 C CA -0.669 58.313 59.018 -0.061 0.000 1.650 589 C CB -0.313 27.451 27.740 0.041 0.000 2.257 589 C HN 0.689 nan 8.230 nan 0.000 0.505 590 F N 4.214 124.252 119.950 0.146 0.000 2.415 590 F HA 0.472 4.998 4.527 -0.002 0.000 0.348 590 F C 0.757 176.640 175.800 0.139 0.000 1.119 590 F CA 0.047 58.129 58.000 0.137 0.000 1.069 590 F CB 1.547 40.584 39.000 0.061 0.000 1.124 590 F HN 0.589 nan 8.300 nan 0.000 0.472 591 S N 3.164 119.065 115.700 0.335 0.000 2.498 591 S HA 0.434 4.903 4.470 -0.002 0.000 0.317 591 S C -0.777 173.932 174.600 0.180 0.000 1.090 591 S CA -0.650 57.694 58.200 0.240 0.000 1.089 591 S CB 0.394 63.748 63.200 0.256 0.000 0.997 591 S HN 0.716 nan 8.310 nan 0.000 0.470 592 C N 5.662 125.041 119.300 0.132 0.000 2.540 592 C HA 0.384 4.844 4.460 -0.002 0.000 0.377 592 C C 0.775 175.760 174.990 -0.007 0.000 1.274 592 C CA -0.808 58.261 59.018 0.085 0.000 1.718 592 C CB -2.088 25.719 27.740 0.112 0.000 2.391 592 C HN 0.866 nan 8.230 nan 0.000 0.565 593 C N 2.977 122.260 119.300 -0.027 0.000 2.398 593 C HA 0.314 4.773 4.460 -0.002 0.000 0.364 593 C C 1.989 176.830 174.990 -0.248 0.000 1.219 593 C CA -0.384 58.560 59.018 -0.124 0.000 2.312 593 C CB 1.147 28.873 27.740 -0.024 0.000 2.428 593 C HN 1.001 nan 8.230 nan 0.000 0.564 594 S N 0.785 116.226 115.700 -0.432 0.000 2.442 594 S HA -0.192 4.277 4.470 -0.002 0.000 0.236 594 S C 0.914 175.492 174.600 -0.038 0.000 1.007 594 S CA 1.790 59.762 58.200 -0.379 0.000 0.965 594 S CB -0.529 62.483 63.200 -0.314 0.000 0.773 594 S HN 0.919 nan 8.310 nan 0.000 0.504 595 D N -0.006 120.382 120.400 -0.020 0.000 2.340 595 D HA 0.309 4.949 4.640 -0.002 0.000 0.220 595 D C 1.439 177.789 176.300 0.083 0.000 1.039 595 D CA 0.580 54.605 54.000 0.043 0.000 0.866 595 D CB -0.518 40.302 40.800 0.034 0.000 0.913 595 D HN 0.550 nan 8.370 nan 0.000 0.523 596 G N -0.300 108.556 108.800 0.093 0.000 2.234 596 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.235 596 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.235 596 G C 0.077 175.086 174.900 0.182 0.000 0.997 596 G CA -0.187 45.017 45.100 0.174 0.000 0.623 596 G HN 0.377 nan 8.290 nan 0.000 0.514 597 N N 1.024 119.786 118.700 0.103 0.000 2.530 597 N HA 0.469 5.208 4.740 -0.002 0.000 0.273 597 N C 0.218 175.769 175.510 0.069 0.000 1.173 597 N CA -0.086 53.009 53.050 0.075 0.000 0.967 597 N CB 0.746 39.253 38.487 0.033 0.000 1.109 597 N HN 0.159 nan 8.380 nan 0.000 0.453 598 I N 1.294 121.890 120.570 0.043 0.000 2.297 598 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 598 I C 0.618 176.808 176.117 0.122 0.000 1.033 598 I CA -1.414 59.934 61.300 0.082 0.000 1.253 598 I CB -0.372 37.614 38.000 -0.023 0.000 1.396 598 I HN 0.338 nan 8.210 nan 0.000 0.476 599 A N 6.972 129.865 122.820 0.121 0.000 2.328 599 A HA 0.617 4.936 4.320 -0.002 0.000 0.284 599 A C -0.126 177.489 177.584 0.052 0.000 1.160 599 A CA -0.391 51.660 52.037 0.023 0.000 0.818 599 A CB 0.572 19.613 19.000 0.068 0.000 1.087 599 A HN 0.468 nan 8.150 nan 0.000 0.504 600 V N 2.671 122.491 119.914 -0.158 0.000 2.357 600 V HA 0.310 4.429 4.120 -0.002 0.000 0.284 600 V C -0.939 174.953 176.094 -0.337 0.000 1.018 600 V CA -0.290 61.900 62.300 -0.184 0.000 0.841 600 V CB 0.478 32.219 31.823 -0.137 0.000 0.991 600 V HN 0.888 nan 8.190 nan 0.000 0.437 601 W N 2.447 123.644 121.300 -0.172 0.000 2.429 601 W HA 0.440 5.099 4.660 -0.002 0.000 0.314 601 W C 0.160 176.599 176.519 -0.135 0.000 1.062 601 W CA -0.511 56.760 57.345 -0.122 0.000 1.211 601 W CB 1.104 30.511 29.460 -0.087 0.000 1.305 601 W HN 0.479 nan 8.180 nan 0.000 0.476 602 D N 3.655 124.120 120.400 0.108 0.000 2.339 602 D HA 0.066 4.705 4.640 -0.002 0.000 0.256 602 D C 0.691 177.063 176.300 0.120 0.000 1.214 602 D CA 0.269 54.311 54.000 0.069 0.000 0.877 602 D CB 1.171 41.991 40.800 0.034 0.000 1.111 602 D HN 0.430 nan 8.370 nan 0.000 0.478 603 L N 3.427 124.706 121.223 0.093 0.000 2.044 603 L HA -0.105 4.234 4.340 -0.002 0.000 0.205 603 L C 2.402 179.327 176.870 0.092 0.000 1.075 603 L CA 0.529 55.418 54.840 0.081 0.000 0.747 603 L CB -0.497 41.597 42.059 0.058 0.000 0.903 603 L HN 0.633 nan 8.230 nan 0.000 0.435 604 H N 0.646 119.725 119.070 0.014 0.000 2.353 604 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 604 H C 1.482 176.816 175.328 0.011 0.000 1.090 604 H CA 1.591 57.644 56.048 0.008 0.000 1.327 604 H CB 0.364 30.130 29.762 0.006 0.000 1.383 604 H HN 0.374 nan 8.280 nan 0.000 0.508 605 N N 0.696 119.354 118.700 -0.069 0.000 2.422 605 N HA -0.057 4.682 4.740 -0.002 0.000 0.181 605 N C -0.069 175.420 175.510 -0.035 0.000 1.080 605 N CA 0.279 53.261 53.050 -0.113 0.000 0.893 605 N CB 0.411 38.874 38.487 -0.040 0.000 0.973 605 N HN 0.410 nan 8.380 nan 0.000 0.456 606 Q N 0.011 119.830 119.800 0.031 0.000 2.470 606 Q HA -0.131 4.208 4.340 -0.002 0.000 0.290 606 Q C -0.834 175.297 176.000 0.219 0.000 1.353 606 Q CA 0.499 56.354 55.803 0.086 0.000 0.787 606 Q CB -1.790 26.947 28.738 -0.003 0.000 1.158 606 Q HN 0.131 nan 8.270 nan 0.000 0.426 607 T N 0.104 114.824 114.554 0.277 0.000 2.993 607 T HA 0.533 4.882 4.350 -0.002 0.000 0.312 607 T C -1.436 173.230 174.700 -0.057 0.000 1.115 607 T CA -0.748 61.450 62.100 0.164 0.000 1.027 607 T CB 1.249 70.135 68.868 0.030 0.000 1.116 607 T HN 0.258 nan 8.240 nan 0.000 0.464 608 L N 6.722 127.651 121.223 -0.490 0.000 2.369 608 L HA 0.437 4.776 4.340 -0.002 0.000 0.279 608 L C 1.120 177.717 176.870 -0.456 0.000 1.108 608 L CA 0.451 54.739 54.840 -0.920 0.000 0.852 608 L CB 0.750 42.075 42.059 -1.224 0.000 1.169 608 L HN 0.592 nan 8.230 nan 0.000 0.452 609 V N 2.269 121.953 119.914 -0.383 0.000 3.523 609 V HA 0.473 4.592 4.120 -0.002 0.000 0.255 609 V C 0.714 176.664 176.094 -0.240 0.000 1.226 609 V CA 0.008 62.163 62.300 -0.243 0.000 1.092 609 V CB -0.307 31.417 31.823 -0.165 0.000 0.817 609 V HN 0.839 nan 8.190 nan 0.000 0.458 610 R N -0.143 120.183 120.500 -0.291 0.000 2.687 610 R HA 0.461 4.800 4.340 -0.002 0.000 0.265 610 R C -1.905 174.207 176.300 -0.314 0.000 1.048 610 R CA -0.435 55.484 56.100 -0.301 0.000 0.884 610 R CB 1.803 31.905 30.300 -0.329 0.000 1.258 610 R HN 0.436 nan 8.270 nan 0.000 0.469 611 Q N 2.847 122.457 119.800 -0.317 0.000 2.321 611 Q HA 0.340 4.679 4.340 -0.002 0.000 0.270 611 Q C -1.335 174.456 176.000 -0.349 0.000 1.032 611 Q CA -0.592 55.059 55.803 -0.253 0.000 0.784 611 Q CB 2.117 30.759 28.738 -0.160 0.000 1.264 611 Q HN 0.384 nan 8.270 nan 0.000 0.448 612 F N 2.384 122.162 119.950 -0.287 0.000 2.434 612 F HA 0.165 4.691 4.527 -0.002 0.000 0.358 612 F C 0.596 176.134 175.800 -0.438 0.000 1.136 612 F CA -0.031 57.637 58.000 -0.554 0.000 1.157 612 F CB 0.589 38.863 39.000 -1.210 0.000 1.167 612 F HN 0.273 nan 8.300 nan 0.000 0.539 613 Q N 1.669 121.451 119.800 -0.030 0.000 2.282 613 Q HA 0.666 5.005 4.340 -0.002 0.000 0.260 613 Q C 0.630 176.816 176.000 0.311 0.000 0.964 613 Q CA -0.222 55.643 55.803 0.104 0.000 0.880 613 Q CB 2.210 30.984 28.738 0.060 0.000 1.286 613 Q HN 0.928 nan 8.270 nan 0.000 0.445 614 G N 0.629 109.613 108.800 0.307 0.000 4.197 614 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.197 614 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.197 614 G C -0.319 174.703 174.900 0.203 0.000 1.033 614 G CA -0.578 44.696 45.100 0.289 0.000 0.876 614 G HN 0.598 nan 8.290 nan 0.000 0.314 615 H N 2.232 121.488 119.070 0.310 0.000 3.140 615 H HA 0.177 4.732 4.556 -0.002 0.000 0.316 615 H C 1.436 176.859 175.328 0.158 0.000 0.986 615 H CA 1.485 57.666 56.048 0.222 0.000 1.397 615 H CB 1.242 31.144 29.762 0.233 0.000 1.377 615 H HN 0.415 nan 8.280 nan 0.000 0.585 616 T N -0.351 114.355 114.554 0.254 0.000 3.145 616 T HA 0.132 4.481 4.350 -0.002 0.000 0.255 616 T C 0.259 175.053 174.700 0.157 0.000 1.039 616 T CA -0.385 61.816 62.100 0.169 0.000 0.928 616 T CB 0.380 69.323 68.868 0.124 0.000 1.029 616 T HN 0.491 nan 8.240 nan 0.000 0.554 617 D N -0.466 120.047 120.400 0.187 0.000 2.692 617 D HA 0.424 5.063 4.640 -0.002 0.000 0.290 617 D C -0.136 176.266 176.300 0.170 0.000 1.281 617 D CA -0.372 53.724 54.000 0.160 0.000 0.804 617 D CB 1.268 42.155 40.800 0.146 0.000 1.331 617 D HN 0.185 nan 8.370 nan 0.000 0.432 618 G N -0.155 108.759 108.800 0.190 0.000 2.391 618 G HA2 0.455 4.414 3.960 -0.002 0.000 0.234 618 G HA3 0.455 4.414 3.960 -0.002 0.000 0.234 618 G C -0.119 174.872 174.900 0.153 0.000 1.284 618 G CA 0.418 45.656 45.100 0.231 0.000 0.873 618 G HN 0.467 nan 8.290 nan 0.000 0.549 619 A N 1.616 124.488 122.820 0.087 0.000 2.320 619 A HA 0.549 4.868 4.320 -0.002 0.000 0.287 619 A C 1.269 178.958 177.584 0.175 0.000 1.181 619 A CA 0.154 52.160 52.037 -0.051 0.000 0.831 619 A CB 0.794 19.773 19.000 -0.036 0.000 1.102 619 A HN 1.316 nan 8.150 nan 0.000 0.513 620 S N 0.154 115.933 115.700 0.131 0.000 2.511 620 S HA 0.290 4.759 4.470 -0.002 0.000 0.214 620 S C 0.503 175.191 174.600 0.148 0.000 0.997 620 S CA 0.365 58.682 58.200 0.195 0.000 0.908 620 S CB -1.218 62.065 63.200 0.139 0.000 0.803 620 S HN 1.760 nan 8.310 nan 0.000 0.504 621 C N -0.770 118.600 119.300 0.116 0.000 3.292 621 C HA 0.853 5.312 4.460 -0.002 0.000 0.338 621 C C -1.325 173.738 174.990 0.121 0.000 1.323 621 C CA -1.339 57.745 59.018 0.110 0.000 1.232 621 C CB 0.401 28.195 27.740 0.089 0.000 1.517 621 C HN 0.549 nan 8.230 nan 0.000 0.470 622 I N 1.031 121.674 120.570 0.121 0.000 2.771 622 I HA 0.694 4.863 4.170 -0.002 0.000 0.291 622 I C -2.196 173.987 176.117 0.111 0.000 1.527 622 I CA 0.319 61.691 61.300 0.120 0.000 1.024 622 I CB 2.000 40.052 38.000 0.086 0.000 1.388 622 I HN 1.017 nan 8.210 nan 0.000 0.447 623 D N 5.274 125.747 120.400 0.122 0.000 2.639 623 D HA 0.584 5.223 4.640 -0.002 0.000 0.271 623 D C -1.514 174.822 176.300 0.060 0.000 1.254 623 D CA -0.182 53.877 54.000 0.098 0.000 0.810 623 D CB 2.621 43.500 40.800 0.132 0.000 1.351 623 D HN 0.426 nan 8.370 nan 0.000 0.427 624 I N 1.077 121.641 120.570 -0.011 0.000 2.493 624 I HA 0.304 4.473 4.170 -0.002 0.000 0.298 624 I C 0.821 176.782 176.117 -0.260 0.000 0.998 624 I CA -0.858 60.386 61.300 -0.093 0.000 1.137 624 I CB 1.883 39.834 38.000 -0.081 0.000 1.310 624 I HN 0.357 nan 8.210 nan 0.000 0.445 625 S N 3.477 118.935 115.700 -0.404 0.000 2.580 625 S HA -0.010 4.459 4.470 -0.002 0.000 0.266 625 S C 1.133 175.437 174.600 -0.494 0.000 1.354 625 S CA -0.434 57.186 58.200 -0.966 0.000 1.008 625 S CB 0.517 63.371 63.200 -0.577 0.000 0.898 625 S HN 0.800 nan 8.310 nan 0.000 0.555 626 N N 1.528 119.974 118.700 -0.424 0.000 2.289 626 N HA -0.200 4.539 4.740 -0.002 0.000 0.184 626 N C 0.777 176.244 175.510 -0.071 0.000 1.016 626 N CA 1.541 54.516 53.050 -0.125 0.000 0.872 626 N CB -0.908 37.571 38.487 -0.013 0.000 0.973 626 N HN 0.867 nan 8.380 nan 0.000 0.433 627 D N -1.009 119.344 120.400 -0.078 0.000 2.349 627 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 627 D C 1.263 177.549 176.300 -0.024 0.000 1.029 627 D CA 0.681 54.663 54.000 -0.030 0.000 0.879 627 D CB -0.533 40.262 40.800 -0.010 0.000 0.906 627 D HN 0.397 nan 8.370 nan 0.000 0.528 628 G N -0.195 108.576 108.800 -0.048 0.000 2.162 628 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 628 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 628 G C 1.018 175.917 174.900 -0.002 0.000 0.976 628 G CA 1.046 46.137 45.100 -0.015 0.000 0.655 628 G HN 0.689 nan 8.290 nan 0.000 0.533 629 T N -3.596 110.946 114.554 -0.019 0.000 2.985 629 T HA 0.486 4.835 4.350 -0.002 0.000 0.254 629 T C 0.655 175.348 174.700 -0.012 0.000 1.021 629 T CA 0.611 62.714 62.100 0.006 0.000 0.957 629 T CB 0.730 69.607 68.868 0.014 0.000 1.047 629 T HN 0.234 nan 8.240 nan 0.000 0.511 630 K N 1.066 121.437 120.400 -0.048 0.000 2.378 630 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 630 K C -1.529 174.993 176.600 -0.131 0.000 0.931 630 K CA -0.837 55.396 56.287 -0.091 0.000 0.794 630 K CB 2.763 35.242 32.500 -0.035 0.000 1.181 630 K HN 0.134 nan 8.250 nan 0.000 0.425 631 L N 1.761 122.840 121.223 -0.241 0.000 2.322 631 L HA 0.533 4.872 4.340 -0.002 0.000 0.279 631 L C -1.533 175.240 176.870 -0.162 0.000 1.036 631 L CA -0.144 54.541 54.840 -0.257 0.000 0.807 631 L CB 0.801 42.518 42.059 -0.570 0.000 1.226 631 L HN 0.513 nan 8.230 nan 0.000 0.433 632 W N 3.197 124.504 121.300 0.011 0.000 2.656 632 W HA 0.680 5.339 4.660 -0.001 0.000 0.327 632 W C -0.580 176.037 176.519 0.164 0.000 1.041 632 W CA -0.377 57.044 57.345 0.127 0.000 1.229 632 W CB 2.243 31.792 29.460 0.148 0.000 1.397 632 W HN 0.602 nan 8.180 nan 0.000 0.479 633 T N 0.023 114.861 114.554 0.474 0.000 2.893 633 T HA 0.838 5.187 4.350 -0.002 0.000 0.293 633 T C -0.313 174.659 174.700 0.454 0.000 1.027 633 T CA -0.834 61.532 62.100 0.444 0.000 0.988 633 T CB 1.795 71.022 68.868 0.598 0.000 1.043 633 T HN 0.599 nan 8.240 nan 0.000 0.461 634 G N -0.218 108.722 108.800 0.234 0.000 2.420 634 G HA2 0.739 4.698 3.960 -0.002 0.000 0.331 634 G HA3 0.739 4.698 3.960 -0.002 0.000 0.331 634 G C -0.326 174.507 174.900 -0.111 0.000 1.168 634 G CA -0.822 44.354 45.100 0.127 0.000 0.936 634 G HN 1.073 nan 8.290 nan 0.000 0.479 635 G N -0.352 108.399 108.800 -0.081 0.000 2.619 635 G HA2 0.459 4.418 3.960 -0.002 0.000 0.296 635 G HA3 0.459 4.418 3.960 -0.002 0.000 0.296 635 G C 0.522 175.435 174.900 0.022 0.000 1.334 635 G CA -0.814 44.186 45.100 -0.167 0.000 0.934 635 G HN 0.569 nan 8.290 nan 0.000 0.476 636 L N 0.477 121.739 121.223 0.064 0.000 2.622 636 L HA 0.075 4.414 4.340 -0.002 0.000 0.233 636 L C 1.536 178.469 176.870 0.105 0.000 1.156 636 L CA 0.486 55.384 54.840 0.098 0.000 0.866 636 L CB -0.082 42.063 42.059 0.144 0.000 0.980 636 L HN 0.660 nan 8.230 nan 0.000 0.448 637 D N -1.671 118.815 120.400 0.143 0.000 2.319 637 D HA -0.090 4.549 4.640 -0.002 0.000 0.230 637 D C 0.164 176.559 176.300 0.159 0.000 1.094 637 D CA -0.188 53.909 54.000 0.162 0.000 0.856 637 D CB -0.352 40.577 40.800 0.216 0.000 0.915 637 D HN 0.097 nan 8.370 nan 0.000 0.517 638 N N -0.388 118.393 118.700 0.135 0.000 2.776 638 N HA -0.152 4.587 4.740 -0.002 0.000 0.249 638 N C -0.795 174.890 175.510 0.292 0.000 1.111 638 N CA 1.454 54.598 53.050 0.157 0.000 0.711 638 N CB -2.140 36.428 38.487 0.134 0.000 1.065 638 N HN 0.664 nan 8.380 nan 0.000 0.556 639 T N -4.271 110.474 114.554 0.319 0.000 2.906 639 T HA 0.755 5.104 4.350 -0.002 0.000 0.295 639 T C -0.292 174.684 174.700 0.461 0.000 1.061 639 T CA -0.793 61.549 62.100 0.405 0.000 1.000 639 T CB 2.627 71.655 68.868 0.268 0.000 1.103 639 T HN -0.108 nan 8.240 nan 0.000 0.486 640 V N 2.217 122.453 119.914 0.536 0.000 2.513 640 V HA 0.652 4.771 4.120 -0.002 0.000 0.299 640 V C -0.040 176.264 176.094 0.351 0.000 1.035 640 V CA -0.883 61.709 62.300 0.487 0.000 0.889 640 V CB 1.671 33.815 31.823 0.534 0.000 0.988 640 V HN 0.864 nan 8.190 nan 0.000 0.440 641 R N 2.268 122.887 120.500 0.199 0.000 2.686 641 R HA 0.682 5.021 4.340 -0.002 0.000 0.286 641 R C -0.644 175.321 176.300 -0.559 0.000 0.969 641 R CA -0.466 55.466 56.100 -0.280 0.000 0.898 641 R CB 2.263 32.202 30.300 -0.601 0.000 1.183 641 R HN 0.833 nan 8.270 nan 0.000 0.456 642 S N 0.826 115.942 115.700 -0.973 0.000 2.578 642 S HA 0.667 5.136 4.470 -0.002 0.000 0.301 642 S C -1.138 172.823 174.600 -1.065 0.000 1.091 642 S CA -0.830 56.600 58.200 -1.284 0.000 1.032 642 S CB 1.107 63.106 63.200 -2.001 0.000 1.064 642 S HN 0.526 nan 8.310 nan 0.000 0.508 643 W N 0.347 121.322 121.300 -0.542 0.000 2.915 643 W HA 0.411 5.070 4.660 -0.002 0.000 0.337 643 W C -0.647 175.719 176.519 -0.255 0.000 1.102 643 W CA -0.656 56.491 57.345 -0.330 0.000 1.224 643 W CB 1.220 30.382 29.460 -0.497 0.000 1.416 643 W HN 0.640 nan 8.180 nan 0.000 0.503 644 D N 3.058 123.541 120.400 0.140 0.000 2.338 644 D HA 0.095 4.734 4.640 -0.002 0.000 0.255 644 D C 0.962 177.404 176.300 0.237 0.000 1.237 644 D CA 0.156 54.228 54.000 0.120 0.000 0.883 644 D CB 1.151 42.010 40.800 0.097 0.000 1.087 644 D HN 0.500 nan 8.370 nan 0.000 0.485 645 L N 3.503 124.823 121.223 0.161 0.000 2.275 645 L HA -0.133 4.206 4.340 -0.002 0.000 0.215 645 L C 2.266 179.293 176.870 0.261 0.000 1.119 645 L CA 0.901 55.896 54.840 0.259 0.000 0.790 645 L CB 0.019 42.178 42.059 0.166 0.000 0.919 645 L HN 0.331 nan 8.230 nan 0.000 0.443 646 R N -0.403 120.197 120.500 0.166 0.000 2.072 646 R HA -0.010 4.329 4.340 -0.002 0.000 0.214 646 R C 2.078 178.434 176.300 0.093 0.000 1.168 646 R CA 0.405 56.572 56.100 0.113 0.000 1.020 646 R CB -0.175 30.171 30.300 0.076 0.000 0.914 646 R HN 0.174 nan 8.270 nan 0.000 0.449 647 E N -0.181 120.073 120.200 0.091 0.000 2.147 647 E HA -0.194 4.155 4.350 -0.002 0.000 0.199 647 E C 1.037 177.685 176.600 0.080 0.000 1.005 647 E CA 1.368 57.812 56.400 0.073 0.000 0.810 647 E CB -0.076 29.668 29.700 0.072 0.000 0.736 647 E HN 0.616 nan 8.360 nan 0.000 0.460 648 G N 0.127 109.024 108.800 0.161 0.000 2.217 648 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.246 648 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.246 648 G C 0.516 175.570 174.900 0.257 0.000 0.990 648 G CA 0.479 45.638 45.100 0.098 0.000 0.627 648 G HN 0.122 nan 8.290 nan 0.000 0.522 649 R N -0.457 120.228 120.500 0.309 0.000 3.076 649 R HA 0.516 4.855 4.340 -0.002 0.000 0.239 649 R C -0.207 176.304 176.300 0.351 0.000 1.392 649 R CA -0.785 55.580 56.100 0.442 0.000 1.044 649 R CB 0.533 30.997 30.300 0.273 0.000 1.389 649 R HN 0.254 nan 8.270 nan 0.000 0.498 650 Q N 1.120 121.018 119.800 0.164 0.000 2.332 650 Q HA 0.136 4.475 4.340 -0.002 0.000 0.263 650 Q C 0.305 176.125 176.000 -0.299 0.000 0.979 650 Q CA 0.110 55.683 55.803 -0.383 0.000 0.885 650 Q CB 0.853 29.170 28.738 -0.700 0.000 1.218 650 Q HN 0.479 nan 8.270 nan 0.000 0.405 651 L N 1.833 122.808 121.223 -0.414 0.000 2.546 651 L HA 0.174 4.513 4.340 -0.002 0.000 0.182 651 L C 0.475 177.153 176.870 -0.321 0.000 1.167 651 L CA 0.190 54.852 54.840 -0.296 0.000 0.845 651 L CB 0.157 42.059 42.059 -0.263 0.000 1.134 651 L HN 0.611 nan 8.230 nan 0.000 0.500 652 Q N 0.134 119.688 119.800 -0.411 0.000 2.248 652 Q HA 0.444 4.783 4.340 -0.002 0.000 0.263 652 Q C -1.041 174.742 176.000 -0.362 0.000 1.007 652 Q CA -0.362 55.246 55.803 -0.325 0.000 0.877 652 Q CB 2.417 31.061 28.738 -0.157 0.000 1.315 652 Q HN 0.085 nan 8.270 nan 0.000 0.454 653 Q N 0.775 120.374 119.800 -0.335 0.000 2.331 653 Q HA 0.367 4.706 4.340 -0.002 0.000 0.272 653 Q C -1.810 173.972 176.000 -0.362 0.000 1.062 653 Q CA -0.585 55.069 55.803 -0.248 0.000 0.806 653 Q CB 1.486 30.088 28.738 -0.226 0.000 1.312 653 Q HN 0.655 nan 8.270 nan 0.000 0.431 654 H N 1.391 120.469 119.070 0.013 0.000 2.658 654 H HA 0.367 4.922 4.556 -0.002 0.000 0.337 654 H C -1.353 173.921 175.328 -0.090 0.000 1.009 654 H CA -0.659 55.350 56.048 -0.064 0.000 1.231 654 H CB 1.425 31.183 29.762 -0.006 0.000 1.508 654 H HN 0.457 nan 8.280 nan 0.000 0.517 655 D N 3.123 123.430 120.400 -0.156 0.000 2.198 655 D HA 0.260 4.899 4.640 -0.002 0.000 0.245 655 D C -0.380 175.769 176.300 -0.252 0.000 1.079 655 D CA -0.035 53.919 54.000 -0.077 0.000 0.854 655 D CB 1.068 41.829 40.800 -0.065 0.000 1.148 655 D HN 0.248 nan 8.370 nan 0.000 0.456 656 F N -0.403 119.575 119.950 0.047 0.000 2.618 656 F HA 0.250 4.776 4.527 -0.002 0.000 0.332 656 F C 1.858 177.662 175.800 0.008 0.000 1.061 656 F CA -0.817 57.198 58.000 0.026 0.000 0.974 656 F CB 1.637 40.646 39.000 0.014 0.000 1.310 656 F HN 0.091 nan 8.300 nan 0.000 0.491 657 T N -0.406 114.278 114.554 0.215 0.000 3.067 657 T HA 0.053 4.402 4.350 -0.002 0.000 0.261 657 T C 0.282 175.025 174.700 0.073 0.000 1.110 657 T CA 0.935 63.100 62.100 0.109 0.000 1.113 657 T CB -0.181 68.738 68.868 0.086 0.000 0.917 657 T HN 0.556 nan 8.240 nan 0.000 0.499 658 S N -0.217 115.520 115.700 0.062 0.000 2.697 658 S HA 0.540 5.009 4.470 -0.002 0.000 0.289 658 S C -0.985 173.547 174.600 -0.114 0.000 1.149 658 S CA -1.139 57.037 58.200 -0.039 0.000 0.850 658 S CB 1.504 64.654 63.200 -0.084 0.000 1.151 658 S HN 0.238 nan 8.310 nan 0.000 0.491 659 Q N -0.014 119.651 119.800 -0.225 0.000 2.432 659 Q HA 0.304 4.643 4.340 -0.002 0.000 0.264 659 Q C -0.883 174.793 176.000 -0.540 0.000 1.035 659 Q CA 0.111 55.721 55.803 -0.323 0.000 0.908 659 Q CB 0.186 28.726 28.738 -0.331 0.000 1.280 659 Q HN 0.532 nan 8.270 nan 0.000 0.455 660 I N 1.502 121.857 120.570 -0.359 0.000 2.331 660 I HA 0.086 4.255 4.170 -0.002 0.000 0.292 660 I C 0.042 176.068 176.117 -0.151 0.000 0.998 660 I CA 0.476 61.576 61.300 -0.333 0.000 1.267 660 I CB 0.576 38.446 38.000 -0.217 0.000 1.386 660 I HN 0.639 nan 8.210 nan 0.000 0.476 661 F N 2.403 122.285 119.950 -0.114 0.000 2.712 661 F HA 0.197 4.723 4.527 -0.002 0.000 0.297 661 F C 0.809 176.560 175.800 -0.081 0.000 1.114 661 F CA -0.225 57.715 58.000 -0.099 0.000 1.305 661 F CB 0.521 39.457 39.000 -0.108 0.000 1.086 661 F HN 0.533 nan 8.300 nan 0.000 0.599 662 S N 0.789 116.537 115.700 0.080 0.000 2.570 662 S HA 0.742 5.211 4.470 -0.002 0.000 0.270 662 S C -1.195 173.394 174.600 -0.019 0.000 1.149 662 S CA -0.792 57.429 58.200 0.034 0.000 0.837 662 S CB 2.557 65.774 63.200 0.028 0.000 1.124 662 S HN 0.218 nan 8.310 nan 0.000 0.465 663 L N -0.732 120.491 121.223 -0.000 0.000 2.622 663 L HA 0.971 5.310 4.340 -0.002 0.000 0.258 663 L C -1.045 175.830 176.870 0.008 0.000 0.996 663 L CA -0.548 54.279 54.840 -0.020 0.000 0.858 663 L CB 1.454 43.523 42.059 0.017 0.000 1.449 663 L HN 1.153 nan 8.230 nan 0.000 0.411 664 G N 0.656 109.456 108.800 0.000 0.000 2.733 664 G HA2 0.488 4.447 3.960 -0.002 0.000 0.297 664 G HA3 0.488 4.447 3.960 -0.002 0.000 0.297 664 G C -2.753 172.215 174.900 0.113 0.000 1.422 664 G CA -0.496 44.669 45.100 0.108 0.000 0.942 664 G HN 0.714 nan 8.290 nan 0.000 0.510 665 Y N 1.087 121.328 120.300 -0.098 0.000 2.331 665 Y HA 0.448 4.997 4.550 -0.002 0.000 0.338 665 Y C 0.826 176.346 175.900 -0.634 0.000 0.992 665 Y CA -0.831 57.071 58.100 -0.330 0.000 1.121 665 Y CB 1.350 39.635 38.460 -0.292 0.000 1.184 665 Y HN 0.692 nan 8.280 nan 0.000 0.469 666 C N 9.959 128.596 119.300 -1.105 0.000 2.592 666 C HA 0.085 4.544 4.460 -0.002 0.000 0.408 666 C C -1.123 173.591 174.990 -0.460 0.000 1.436 666 C CA -1.371 56.808 59.018 -1.398 0.000 1.595 666 C CB -0.104 27.000 27.740 -1.060 0.000 2.487 666 C HN 0.806 nan 8.230 nan 0.000 0.610 667 P HA -0.073 nan 4.420 nan 0.000 0.222 667 P C 1.351 178.619 177.300 -0.055 0.000 1.147 667 P CA 1.988 65.008 63.100 -0.133 0.000 0.790 667 P CB -0.163 31.468 31.700 -0.117 0.000 0.780 668 T N -4.894 109.614 114.554 -0.076 0.000 3.107 668 T HA 0.464 4.813 4.350 -0.002 0.000 0.249 668 T C 0.919 175.622 174.700 0.006 0.000 1.096 668 T CA 0.183 62.277 62.100 -0.010 0.000 1.012 668 T CB -0.559 68.317 68.868 0.015 0.000 0.977 668 T HN 0.306 nan 8.240 nan 0.000 0.527 669 G N 1.015 109.813 108.800 -0.005 0.000 2.603 669 G HA2 0.074 4.033 3.960 -0.002 0.000 0.686 669 G HA3 0.074 4.033 3.960 -0.002 0.000 0.686 669 G C 0.023 174.852 174.900 -0.119 0.000 1.286 669 G CA 0.492 45.618 45.100 0.042 0.000 0.871 669 G HN 0.555 nan 8.290 nan 0.000 0.568 670 E N -2.587 117.488 120.200 -0.207 0.000 4.520 670 E HA -0.218 4.131 4.350 -0.002 0.000 0.303 670 E C 0.097 176.216 176.600 -0.802 0.000 0.697 670 E CA 2.132 58.247 56.400 -0.475 0.000 1.710 670 E CB -1.298 28.116 29.700 -0.475 0.000 1.812 670 E HN 1.038 nan 8.360 nan 0.000 0.436 671 W N 0.540 121.561 121.300 -0.465 0.000 2.819 671 W HA 0.662 5.321 4.660 -0.002 0.000 0.337 671 W C -0.830 175.216 176.519 -0.789 0.000 1.077 671 W CA -0.913 56.151 57.345 -0.469 0.000 1.226 671 W CB 1.320 30.614 29.460 -0.276 0.000 1.419 671 W HN 0.120 nan 8.180 nan 0.000 0.502 672 L N 3.289 124.275 121.223 -0.396 0.000 2.342 672 L HA 0.822 5.161 4.340 -0.002 0.000 0.276 672 L C -0.240 176.488 176.870 -0.236 0.000 0.997 672 L CA -0.483 54.055 54.840 -0.503 0.000 0.838 672 L CB 0.931 42.533 42.059 -0.761 0.000 1.224 672 L HN 0.516 nan 8.230 nan 0.000 0.416 673 A N 4.896 127.595 122.820 -0.202 0.000 2.331 673 A HA 0.739 5.058 4.320 -0.002 0.000 0.283 673 A C -0.884 176.545 177.584 -0.260 0.000 1.142 673 A CA -0.413 51.401 52.037 -0.373 0.000 0.812 673 A CB 0.818 19.231 19.000 -0.977 0.000 1.074 673 A HN 0.523 nan 8.150 nan 0.000 0.497 674 V N 1.865 121.641 119.914 -0.231 0.000 2.531 674 V HA 0.663 4.782 4.120 -0.002 0.000 0.301 674 V C 0.636 176.598 176.094 -0.219 0.000 1.034 674 V CA -0.262 61.904 62.300 -0.225 0.000 0.865 674 V CB 1.819 33.454 31.823 -0.313 0.000 0.995 674 V HN 1.156 nan 8.190 nan 0.000 0.424 675 G N 3.662 112.356 108.800 -0.178 0.000 2.335 675 G HA2 0.680 4.639 3.960 -0.002 0.000 0.316 675 G HA3 0.680 4.639 3.960 -0.002 0.000 0.316 675 G C -0.930 173.851 174.900 -0.199 0.000 1.129 675 G CA -0.480 44.536 45.100 -0.139 0.000 0.899 675 G HN 0.517 nan 8.290 nan 0.000 0.448 676 M N 0.888 120.356 119.600 -0.219 0.000 2.578 676 M HA 0.289 4.768 4.480 -0.002 0.000 0.321 676 M C 1.468 177.573 176.300 -0.325 0.000 1.182 676 M CA -0.710 54.394 55.300 -0.326 0.000 0.965 676 M CB 2.448 34.892 32.600 -0.260 0.000 1.694 676 M HN 0.772 nan 8.290 nan 0.000 0.461 677 E N 0.650 120.491 120.200 -0.600 0.000 2.130 677 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 677 E C 1.481 178.009 176.600 -0.119 0.000 0.998 677 E CA 1.980 58.109 56.400 -0.450 0.000 0.806 677 E CB 0.152 29.509 29.700 -0.572 0.000 0.738 677 E HN 0.738 nan 8.360 nan 0.000 0.459 678 S N -0.083 115.558 115.700 -0.099 0.000 2.380 678 S HA -0.195 4.274 4.470 -0.002 0.000 0.217 678 S C 1.709 176.329 174.600 0.033 0.000 1.036 678 S CA 3.142 61.339 58.200 -0.005 0.000 1.050 678 S CB -0.196 63.022 63.200 0.030 0.000 1.016 678 S HN 0.578 nan 8.310 nan 0.000 0.419 679 S N -1.800 113.922 115.700 0.036 0.000 3.227 679 S HA 0.116 4.585 4.470 -0.002 0.000 0.128 679 S C -0.407 174.260 174.600 0.113 0.000 0.784 679 S CA -0.374 57.886 58.200 0.100 0.000 1.586 679 S CB -1.393 61.905 63.200 0.164 0.000 1.028 679 S HN 0.453 nan 8.310 nan 0.000 0.649 680 N N 1.974 120.698 118.700 0.041 0.000 2.508 680 N HA 0.522 5.261 4.740 -0.002 0.000 0.264 680 N C -0.663 174.800 175.510 -0.078 0.000 1.216 680 N CA 0.052 53.074 53.050 -0.047 0.000 0.943 680 N CB 1.217 39.668 38.487 -0.060 0.000 1.113 680 N HN 0.332 nan 8.380 nan 0.000 0.447 681 V N 1.995 121.823 119.914 -0.144 0.000 2.398 681 V HA 0.285 4.404 4.120 -0.002 0.000 0.286 681 V C 0.118 176.098 176.094 -0.190 0.000 1.026 681 V CA -0.652 61.536 62.300 -0.187 0.000 0.868 681 V CB 1.224 32.867 31.823 -0.300 0.000 0.982 681 V HN 0.530 nan 8.190 nan 0.000 0.443 682 E N 3.539 123.663 120.200 -0.127 0.000 2.183 682 E HA 0.570 4.919 4.350 -0.002 0.000 0.271 682 E C -1.399 175.178 176.600 -0.040 0.000 0.919 682 E CA -0.702 55.682 56.400 -0.026 0.000 0.781 682 E CB 2.853 32.611 29.700 0.098 0.000 1.140 682 E HN 0.389 nan 8.360 nan 0.000 0.402 683 V N 3.848 123.791 119.914 0.048 0.000 2.304 683 V HA 0.184 4.303 4.120 -0.002 0.000 0.278 683 V C -0.472 175.767 176.094 0.242 0.000 1.018 683 V CA -0.759 61.578 62.300 0.062 0.000 0.814 683 V CB 0.715 32.543 31.823 0.008 0.000 1.021 683 V HN 0.478 nan 8.190 nan 0.000 0.440 684 L N 3.621 124.933 121.223 0.149 0.000 2.326 684 L HA 0.414 4.753 4.340 -0.002 0.000 0.278 684 L C 0.357 177.348 176.870 0.201 0.000 1.092 684 L CA -0.017 54.897 54.840 0.122 0.000 0.810 684 L CB 0.460 42.465 42.059 -0.090 0.000 1.153 684 L HN 0.599 nan 8.230 nan 0.000 0.439 685 H N 2.536 121.635 119.070 0.049 0.000 2.782 685 H HA 0.299 4.854 4.556 -0.002 0.000 0.285 685 H C -0.586 174.542 175.328 -0.333 0.000 1.093 685 H CA -0.902 54.942 56.048 -0.340 0.000 1.410 685 H CB 0.800 30.398 29.762 -0.273 0.000 1.439 685 H HN 0.366 nan 8.280 nan 0.000 0.469 686 V N 6.604 126.342 119.914 -0.294 0.000 2.540 686 V HA -0.162 3.957 4.120 -0.002 0.000 0.297 686 V C 0.663 176.651 176.094 -0.176 0.000 1.024 686 V CA 0.257 62.417 62.300 -0.234 0.000 1.105 686 V CB 0.402 32.055 31.823 -0.282 0.000 0.938 686 V HN 1.072 nan 8.190 nan 0.000 0.482 687 N N 2.126 120.816 118.700 -0.018 0.000 2.909 687 N HA -0.174 4.565 4.740 -0.002 0.000 0.242 687 N C -0.123 175.319 175.510 -0.113 0.000 0.975 687 N CA 1.397 54.435 53.050 -0.019 0.000 0.921 687 N CB -0.817 37.650 38.487 -0.034 0.000 1.112 687 N HN 0.805 nan 8.380 nan 0.000 0.581 688 K N -0.534 119.753 120.400 -0.187 0.000 2.400 688 K HA 0.533 4.852 4.320 -0.002 0.000 0.246 688 K C -1.975 174.583 176.600 -0.070 0.000 0.995 688 K CA -1.442 54.707 56.287 -0.230 0.000 0.840 688 K CB 1.962 34.084 32.500 -0.630 0.000 1.293 688 K HN -0.208 nan 8.250 nan 0.000 0.445 689 P HA 0.047 nan 4.420 nan 0.000 0.274 689 P C -1.141 176.171 177.300 0.020 0.000 1.352 689 P CA 0.101 63.204 63.100 0.005 0.000 0.947 689 P CB 0.162 31.853 31.700 -0.015 0.000 1.437 690 D N 0.906 121.352 120.400 0.077 0.000 2.385 690 D HA 0.394 5.033 4.640 -0.002 0.000 0.254 690 D C -0.147 176.219 176.300 0.109 0.000 1.053 690 D CA -0.391 53.634 54.000 0.043 0.000 0.992 690 D CB 2.055 42.908 40.800 0.088 0.000 1.145 690 D HN 0.132 nan 8.370 nan 0.000 0.523 691 K N -1.329 119.058 120.400 -0.022 0.000 2.579 691 K HA 0.444 4.763 4.320 -0.002 0.000 0.284 691 K C -1.716 174.820 176.600 -0.108 0.000 0.990 691 K CA -0.947 55.375 56.287 0.058 0.000 0.880 691 K CB 0.945 33.501 32.500 0.094 0.000 1.488 691 K HN 0.363 nan 8.250 nan 0.000 0.425 692 Y N 0.615 121.043 120.300 0.213 0.000 2.420 692 Y HA 0.349 4.898 4.550 -0.002 0.000 0.334 692 Y C -0.222 175.729 175.900 0.085 0.000 1.094 692 Y CA -0.605 57.595 58.100 0.166 0.000 1.126 692 Y CB 2.455 40.957 38.460 0.070 0.000 1.217 692 Y HN 0.384 nan 8.280 nan 0.000 0.462 693 Q N 3.397 123.360 119.800 0.271 0.000 2.340 693 Q HA 0.646 4.985 4.340 -0.002 0.000 0.268 693 Q C -1.592 174.421 176.000 0.021 0.000 1.031 693 Q CA -0.724 55.132 55.803 0.087 0.000 0.804 693 Q CB 2.548 31.365 28.738 0.131 0.000 1.286 693 Q HN 0.561 nan 8.270 nan 0.000 0.448 694 L N 2.703 123.758 121.223 -0.280 0.000 2.385 694 L HA 0.535 4.874 4.340 -0.002 0.000 0.273 694 L C -0.626 176.078 176.870 -0.277 0.000 0.990 694 L CA -0.830 53.873 54.840 -0.229 0.000 0.821 694 L CB 1.594 43.250 42.059 -0.672 0.000 1.279 694 L HN 0.612 nan 8.230 nan 0.000 0.412 695 H N 5.850 125.135 119.070 0.358 0.000 2.541 695 H HA 0.352 4.907 4.556 -0.002 0.000 0.246 695 H C -0.066 175.463 175.328 0.334 0.000 1.341 695 H CA -0.213 56.031 56.048 0.326 0.000 1.469 695 H CB 1.611 31.560 29.762 0.311 0.000 1.472 695 H HN 0.565 nan 8.280 nan 0.000 0.503 696 L N 1.236 122.687 121.223 0.380 0.000 3.298 696 L HA 0.187 4.526 4.340 -0.002 0.000 0.296 696 L C 0.179 177.012 176.870 -0.063 0.000 1.237 696 L CA -0.019 54.879 54.840 0.097 0.000 1.038 696 L CB 0.467 42.440 42.059 -0.144 0.000 1.423 696 L HN 0.439 nan 8.230 nan 0.000 0.605 697 H N 0.110 119.293 119.070 0.188 0.000 2.573 697 H HA 0.321 4.876 4.556 -0.002 0.000 0.351 697 H C -0.157 175.238 175.328 0.112 0.000 1.163 697 H CA -0.275 55.849 56.048 0.126 0.000 1.205 697 H CB 2.114 31.954 29.762 0.129 0.000 1.605 697 H HN 0.072 nan 8.280 nan 0.000 0.525 698 E N 0.445 120.778 120.200 0.221 0.000 2.498 698 E HA 0.150 4.499 4.350 -0.002 0.000 0.203 698 E C -0.027 176.648 176.600 0.125 0.000 1.013 698 E CA -0.058 56.428 56.400 0.143 0.000 0.927 698 E CB 0.997 30.756 29.700 0.098 0.000 1.012 698 E HN 0.263 nan 8.360 nan 0.000 0.482 699 S N -0.823 114.961 115.700 0.140 0.000 2.727 699 S HA 0.242 4.711 4.470 -0.002 0.000 0.278 699 S C -0.855 173.788 174.600 0.071 0.000 1.186 699 S CA -0.902 57.355 58.200 0.094 0.000 0.836 699 S CB 0.664 63.909 63.200 0.075 0.000 1.186 699 S HN 0.253 nan 8.310 nan 0.000 0.499 700 C N 2.197 121.547 119.300 0.083 0.000 2.502 700 C HA 0.238 4.697 4.460 -0.002 0.000 0.404 700 C C 0.543 175.541 174.990 0.013 0.000 1.409 700 C CA -0.631 58.465 59.018 0.130 0.000 1.648 700 C CB -1.298 26.639 27.740 0.330 0.000 2.571 700 C HN 0.494 nan 8.230 nan 0.000 0.601 701 V N 6.337 126.243 119.914 -0.014 0.000 2.339 701 V HA 0.061 4.180 4.120 -0.002 0.000 0.261 701 V C 1.005 177.112 176.094 0.022 0.000 1.058 701 V CA 0.264 62.471 62.300 -0.156 0.000 0.897 701 V CB 0.220 31.951 31.823 -0.153 0.000 1.052 701 V HN 0.819 nan 8.190 nan 0.000 0.480 702 L N 3.245 124.447 121.223 -0.036 0.000 2.179 702 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 702 L C 1.099 177.961 176.870 -0.012 0.000 1.096 702 L CA 0.951 55.773 54.840 -0.030 0.000 0.779 702 L CB 0.018 42.014 42.059 -0.105 0.000 0.922 702 L HN 0.822 nan 8.230 nan 0.000 0.443 703 S N -1.273 114.422 115.700 -0.008 0.000 2.596 703 S HA 0.697 5.166 4.470 -0.002 0.000 0.270 703 S C -1.112 173.506 174.600 0.029 0.000 1.155 703 S CA -0.794 57.414 58.200 0.013 0.000 0.827 703 S CB 2.506 65.714 63.200 0.014 0.000 1.130 703 S HN 0.049 nan 8.310 nan 0.000 0.467 704 L N 0.461 121.701 121.223 0.029 0.000 2.556 704 L HA 0.861 5.200 4.340 -0.002 0.000 0.257 704 L C -2.104 174.768 176.870 0.003 0.000 0.955 704 L CA -0.439 54.420 54.840 0.031 0.000 0.850 704 L CB 2.035 44.087 42.059 -0.013 0.000 1.398 704 L HN 1.036 nan 8.230 nan 0.000 0.412 705 K N 2.981 123.371 120.400 -0.017 0.000 2.561 705 K HA 0.478 4.797 4.320 -0.002 0.000 0.254 705 K C -1.864 174.653 176.600 -0.138 0.000 0.942 705 K CA -0.271 55.986 56.287 -0.051 0.000 0.818 705 K CB 1.222 33.712 32.500 -0.017 0.000 1.306 705 K HN 0.362 nan 8.250 nan 0.000 0.435 706 F N 2.706 122.543 119.950 -0.189 0.000 2.429 706 F HA 0.448 4.974 4.527 -0.002 0.000 0.348 706 F C 1.058 176.575 175.800 -0.472 0.000 1.109 706 F CA 0.246 58.081 58.000 -0.274 0.000 1.232 706 F CB 1.190 40.018 39.000 -0.286 0.000 1.157 706 F HN 0.669 nan 8.300 nan 0.000 0.564 707 A N 3.812 126.342 122.820 -0.484 0.000 2.483 707 A HA 0.031 4.350 4.320 -0.002 0.000 0.238 707 A C 0.378 177.805 177.584 -0.261 0.000 1.070 707 A CA -0.162 51.522 52.037 -0.588 0.000 0.770 707 A CB -0.048 18.206 19.000 -1.244 0.000 1.008 707 A HN 0.869 nan 8.150 nan 0.000 0.497 708 Y N 1.198 121.452 120.300 -0.076 0.000 2.352 708 Y HA -0.216 4.333 4.550 -0.002 0.000 0.292 708 Y C 2.654 178.553 175.900 -0.002 0.000 1.136 708 Y CA 2.019 60.113 58.100 -0.010 0.000 1.227 708 Y CB -0.472 38.001 38.460 0.021 0.000 0.991 708 Y HN 0.855 nan 8.280 nan 0.000 0.545 709 C N -1.475 117.902 119.300 0.129 0.000 2.472 709 C HA 0.365 4.824 4.460 -0.002 0.000 0.278 709 C C 2.354 177.382 174.990 0.063 0.000 1.447 709 C CA 0.242 59.322 59.018 0.104 0.000 1.773 709 C CB -1.091 26.732 27.740 0.138 0.000 1.793 709 C HN 0.774 nan 8.230 nan 0.000 0.544 710 G N 0.909 109.716 108.800 0.012 0.000 2.220 710 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.269 710 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.269 710 G C 0.940 175.921 174.900 0.135 0.000 0.977 710 G CA 0.853 45.965 45.100 0.020 0.000 0.634 710 G HN 0.639 nan 8.290 nan 0.000 0.539 711 K N -0.685 119.807 120.400 0.154 0.000 2.432 711 K HA 0.155 4.474 4.320 -0.002 0.000 0.196 711 K C 0.959 177.740 176.600 0.300 0.000 1.038 711 K CA 1.026 57.439 56.287 0.209 0.000 0.986 711 K CB 0.096 32.741 32.500 0.242 0.000 0.782 711 K HN 0.741 nan 8.250 nan 0.000 0.485 712 W N 0.284 121.655 121.300 0.119 0.000 3.025 712 W HA 0.480 5.139 4.660 -0.001 0.000 0.343 712 W C -1.603 174.993 176.519 0.127 0.000 1.246 712 W CA -1.571 55.789 57.345 0.024 0.000 1.178 712 W CB 0.177 29.582 29.460 -0.092 0.000 1.463 712 W HN -0.157 nan 8.180 nan 0.000 0.578 713 F N 0.420 120.293 119.950 -0.129 0.000 2.686 713 F HA 0.770 5.296 4.527 -0.002 0.000 0.311 713 F C -1.020 174.711 175.800 -0.115 0.000 1.128 713 F CA -1.496 56.246 58.000 -0.430 0.000 0.946 713 F CB 0.887 39.269 39.000 -1.030 0.000 1.336 713 F HN 0.412 nan 8.300 nan 0.000 0.457 714 V N 0.053 119.969 119.914 0.004 0.000 2.815 714 V HA 0.941 5.060 4.120 -0.002 0.000 0.314 714 V C -0.520 175.692 176.094 0.196 0.000 1.064 714 V CA -0.267 62.038 62.300 0.007 0.000 0.952 714 V CB 1.089 32.905 31.823 -0.012 0.000 1.020 714 V HN 1.301 nan 8.190 nan 0.000 0.439 715 S N 1.572 117.422 115.700 0.251 0.000 2.599 715 S HA 0.910 5.380 4.470 -0.002 0.000 0.294 715 S C -0.266 174.483 174.600 0.248 0.000 1.094 715 S CA -0.071 58.313 58.200 0.307 0.000 0.931 715 S CB 1.860 65.371 63.200 0.519 0.000 1.093 715 S HN 1.839 nan 8.310 nan 0.000 0.488 716 T N -1.604 113.025 114.554 0.125 0.000 2.900 716 T HA 0.837 5.186 4.350 -0.002 0.000 0.295 716 T C -0.054 174.593 174.700 -0.089 0.000 1.044 716 T CA -0.609 61.542 62.100 0.086 0.000 0.995 716 T CB 1.313 70.210 68.868 0.049 0.000 1.072 716 T HN 1.252 nan 8.240 nan 0.000 0.473 717 G N 0.675 109.465 108.800 -0.017 0.000 2.519 717 G HA2 0.469 4.428 3.960 -0.002 0.000 0.307 717 G HA3 0.469 4.428 3.960 -0.002 0.000 0.307 717 G C 0.293 175.185 174.900 -0.014 0.000 1.266 717 G CA -0.958 44.066 45.100 -0.127 0.000 0.970 717 G HN 0.886 nan 8.290 nan 0.000 0.481 718 K N 0.024 120.406 120.400 -0.029 0.000 2.286 718 K HA -0.153 4.166 4.320 -0.002 0.000 0.203 718 K C 1.593 178.208 176.600 0.026 0.000 1.045 718 K CA 1.842 58.123 56.287 -0.010 0.000 0.935 718 K CB 0.163 32.659 32.500 -0.007 0.000 0.737 718 K HN 0.606 nan 8.250 nan 0.000 0.460 719 D N -0.652 119.789 120.400 0.067 0.000 2.352 719 D HA -0.113 4.526 4.640 -0.002 0.000 0.232 719 D C -0.236 176.109 176.300 0.075 0.000 1.055 719 D CA 0.494 54.545 54.000 0.085 0.000 0.891 719 D CB -0.529 40.349 40.800 0.131 0.000 0.897 719 D HN 0.393 nan 8.370 nan 0.000 0.529 720 N N -1.464 117.276 118.700 0.066 0.000 2.984 720 N HA -0.149 4.590 4.740 -0.002 0.000 0.227 720 N C -0.619 174.929 175.510 0.063 0.000 0.903 720 N CA 0.155 53.235 53.050 0.050 0.000 0.995 720 N CB -1.165 37.341 38.487 0.032 0.000 1.065 720 N HN 0.246 nan 8.380 nan 0.000 0.585 721 L N 1.673 122.955 121.223 0.099 0.000 2.312 721 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 721 L C -0.010 176.925 176.870 0.109 0.000 1.070 721 L CA -0.615 54.266 54.840 0.069 0.000 0.805 721 L CB 1.118 43.177 42.059 -0.001 0.000 1.174 721 L HN 0.061 nan 8.230 nan 0.000 0.434 722 L N 4.063 125.299 121.223 0.022 0.000 2.280 722 L HA 0.394 4.733 4.340 -0.002 0.000 0.287 722 L C -0.705 176.060 176.870 -0.176 0.000 1.023 722 L CA 0.179 55.008 54.840 -0.019 0.000 0.819 722 L CB 0.763 42.796 42.059 -0.044 0.000 1.212 722 L HN 0.514 nan 8.230 nan 0.000 0.420 723 N N 3.940 122.461 118.700 -0.299 0.000 2.372 723 N HA 0.779 5.518 4.740 -0.002 0.000 0.291 723 N C -1.098 173.800 175.510 -1.020 0.000 1.024 723 N CA -0.679 51.915 53.050 -0.760 0.000 0.873 723 N CB 1.757 39.695 38.487 -0.915 0.000 1.206 723 N HN 0.759 nan 8.380 nan 0.000 0.486 724 A N 2.218 124.190 122.820 -1.413 0.000 2.317 724 A HA 0.667 4.986 4.320 -0.002 0.000 0.327 724 A C -1.565 175.313 177.584 -1.176 0.000 1.178 724 A CA -0.477 50.770 52.037 -1.318 0.000 0.817 724 A CB 0.413 18.198 19.000 -2.025 0.000 1.189 724 A HN 0.738 nan 8.150 nan 0.000 0.489 725 W N 0.895 121.717 121.300 -0.797 0.000 2.915 725 W HA 0.625 5.285 4.660 -0.001 0.000 0.337 725 W C 0.149 176.256 176.519 -0.688 0.000 1.102 725 W CA -0.709 56.116 57.345 -0.867 0.000 1.224 725 W CB 1.593 30.152 29.460 -1.502 0.000 1.416 725 W HN 0.705 nan 8.180 nan 0.000 0.503 726 R N 1.243 121.574 120.500 -0.282 0.000 2.438 726 R HA 0.388 4.727 4.340 -0.002 0.000 0.287 726 R C -0.072 175.977 176.300 -0.419 0.000 1.077 726 R CA 0.176 56.081 56.100 -0.325 0.000 1.034 726 R CB 0.413 30.439 30.300 -0.458 0.000 0.993 726 R HN 0.407 nan 8.270 nan 0.000 0.459 727 T N 7.764 122.172 114.554 -0.243 0.000 2.884 727 T HA 0.201 4.550 4.350 -0.002 0.000 0.298 727 T C -1.699 172.536 174.700 -0.775 0.000 0.998 727 T CA -1.007 60.917 62.100 -0.293 0.000 1.124 727 T CB 1.308 70.200 68.868 0.040 0.000 0.931 727 T HN 0.569 nan 8.240 nan 0.000 0.531 728 P HA 0.086 nan 4.420 nan 0.000 0.245 728 P C 0.702 177.283 177.300 -1.198 0.000 1.199 728 P CA 0.338 62.683 63.100 -1.258 0.000 0.807 728 P CB 0.048 30.270 31.700 -2.464 0.000 1.002 729 Y N -1.526 118.132 120.300 -1.069 0.000 2.490 729 Y HA 0.558 5.107 4.550 -0.002 0.000 0.281 729 Y C 1.386 176.926 175.900 -0.600 0.000 1.174 729 Y CA -0.613 56.656 58.100 -1.386 0.000 1.295 729 Y CB -1.318 36.564 38.460 -0.963 0.000 1.062 729 Y HN -0.012 nan 8.280 nan 0.000 0.522 730 G N 0.603 109.128 108.800 -0.457 0.000 2.225 730 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.264 730 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.264 730 G C 0.306 175.310 174.900 0.173 0.000 1.060 730 G CA -0.113 44.927 45.100 -0.100 0.000 0.833 730 G HN 0.971 nan 8.290 nan 0.000 0.498 731 A N -0.061 122.627 122.820 -0.219 0.000 2.462 731 A HA 0.642 4.961 4.320 -0.002 0.000 0.243 731 A C 1.086 178.609 177.584 -0.100 0.000 1.076 731 A CA 0.999 52.728 52.037 -0.512 0.000 0.773 731 A CB 0.617 18.925 19.000 -1.153 0.000 1.010 731 A HN 1.664 nan 8.150 nan 0.000 0.493 732 S N 2.156 117.883 115.700 0.045 0.000 2.423 732 S HA 0.250 4.719 4.470 -0.002 0.000 0.302 732 S C 1.091 175.477 174.600 -0.357 0.000 1.143 732 S CA -0.523 57.463 58.200 -0.356 0.000 1.080 732 S CB -0.731 62.119 63.200 -0.583 0.000 1.081 732 S HN 0.494 nan 8.310 nan 0.000 0.522 733 I N 4.572 124.857 120.570 -0.475 0.000 2.286 733 I HA 0.096 4.265 4.170 -0.002 0.000 0.245 733 I C 0.355 176.301 176.117 -0.284 0.000 1.104 733 I CA 0.630 61.697 61.300 -0.388 0.000 1.397 733 I CB 0.004 37.719 38.000 -0.476 0.000 1.072 733 I HN 0.734 nan 8.210 nan 0.000 0.417 734 F N -1.183 118.499 119.950 -0.447 0.000 2.741 734 F HA 0.633 5.160 4.527 -0.001 0.000 0.311 734 F C -1.487 174.032 175.800 -0.468 0.000 1.149 734 F CA -1.288 56.466 58.000 -0.410 0.000 0.930 734 F CB 0.946 39.701 39.000 -0.408 0.000 1.312 734 F HN -0.254 nan 8.300 nan 0.000 0.450 735 Q N 0.996 120.763 119.800 -0.054 0.000 2.359 735 Q HA 0.616 4.955 4.340 -0.002 0.000 0.274 735 Q C -1.606 174.382 176.000 -0.020 0.000 1.074 735 Q CA -1.229 54.486 55.803 -0.146 0.000 0.810 735 Q CB 2.539 31.123 28.738 -0.257 0.000 1.342 735 Q HN 0.804 nan 8.270 nan 0.000 0.427 736 S N 1.473 117.161 115.700 -0.020 0.000 2.647 736 S HA 0.443 4.912 4.470 -0.002 0.000 0.300 736 S C -1.383 173.218 174.600 0.001 0.000 1.129 736 S CA -0.672 57.519 58.200 -0.014 0.000 1.029 736 S CB 0.845 64.040 63.200 -0.008 0.000 1.007 736 S HN 0.483 nan 8.310 nan 0.000 0.484 737 K N 4.036 124.436 120.400 -0.001 0.000 2.253 737 K HA 0.400 4.719 4.320 -0.002 0.000 0.277 737 K C -0.042 176.573 176.600 0.025 0.000 1.053 737 K CA -0.158 56.133 56.287 0.005 0.000 0.892 737 K CB 0.548 33.042 32.500 -0.010 0.000 1.102 737 K HN 0.681 nan 8.250 nan 0.000 0.469 738 E N 1.311 121.535 120.200 0.040 0.000 2.330 738 E HA 0.085 4.434 4.350 -0.002 0.000 0.256 738 E C 0.552 177.161 176.600 0.016 0.000 1.146 738 E CA -0.138 56.284 56.400 0.036 0.000 0.945 738 E CB 1.017 30.751 29.700 0.058 0.000 1.182 738 E HN 0.770 nan 8.360 nan 0.000 0.480 739 S N -0.581 115.122 115.700 0.005 0.000 2.453 739 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 739 S C 0.956 175.558 174.600 0.003 0.000 1.005 739 S CA 0.415 58.615 58.200 0.000 0.000 0.949 739 S CB 0.210 63.406 63.200 -0.007 0.000 0.774 739 S HN 0.288 nan 8.310 nan 0.000 0.510 740 S N -0.373 115.331 115.700 0.005 0.000 2.752 740 S HA 0.573 5.042 4.470 -0.002 0.000 0.284 740 S C -0.685 173.918 174.600 0.005 0.000 1.189 740 S CA -0.446 57.755 58.200 0.002 0.000 0.835 740 S CB 1.305 64.502 63.200 -0.004 0.000 1.192 740 S HN 0.333 nan 8.310 nan 0.000 0.506 741 S N 0.706 116.402 115.700 -0.006 0.000 2.558 741 S HA 0.257 4.726 4.470 -0.002 0.000 0.293 741 S C -0.594 173.999 174.600 -0.012 0.000 1.292 741 S CA -0.161 58.032 58.200 -0.013 0.000 1.063 741 S CB -0.329 62.849 63.200 -0.038 0.000 0.831 741 S HN 0.547 nan 8.310 nan 0.000 0.499 742 V N 7.788 127.700 119.914 -0.003 0.000 2.313 742 V HA 0.292 4.411 4.120 -0.002 0.000 0.278 742 V C 0.532 176.614 176.094 -0.020 0.000 1.017 742 V CA -0.393 61.911 62.300 0.006 0.000 0.823 742 V CB 1.024 32.872 31.823 0.042 0.000 1.010 742 V HN 0.858 nan 8.190 nan 0.000 0.443 743 L N 3.392 124.593 121.223 -0.038 0.000 2.416 743 L HA 0.227 4.566 4.340 -0.002 0.000 0.216 743 L C 1.007 177.849 176.870 -0.046 0.000 1.098 743 L CA 0.832 55.630 54.840 -0.069 0.000 0.840 743 L CB 0.202 42.203 42.059 -0.098 0.000 0.981 743 L HN 0.853 nan 8.230 nan 0.000 0.462 744 S N -1.732 113.961 115.700 -0.012 0.000 2.565 744 S HA 0.720 5.189 4.470 -0.002 0.000 0.269 744 S C -0.754 173.869 174.600 0.039 0.000 1.153 744 S CA -0.943 57.264 58.200 0.012 0.000 0.835 744 S CB 1.646 64.854 63.200 0.013 0.000 1.122 744 S HN 0.147 nan 8.310 nan 0.000 0.462 745 C N -0.218 119.115 119.300 0.054 0.000 3.311 745 C HA 0.955 5.414 4.460 -0.002 0.000 0.325 745 C C -1.809 173.235 174.990 0.090 0.000 1.352 745 C CA -0.469 58.594 59.018 0.076 0.000 1.308 745 C CB 0.817 28.599 27.740 0.070 0.000 1.619 745 C HN 1.102 nan 8.230 nan 0.000 0.469 746 D N -0.414 120.055 120.400 0.115 0.000 2.655 746 D HA 0.716 5.355 4.640 -0.002 0.000 0.229 746 D C -1.472 174.926 176.300 0.164 0.000 1.229 746 D CA -0.340 53.743 54.000 0.138 0.000 0.807 746 D CB 1.881 42.778 40.800 0.162 0.000 1.514 746 D HN 0.767 nan 8.370 nan 0.000 0.444 747 I N 1.523 122.206 120.570 0.189 0.000 2.509 747 I HA 0.302 4.471 4.170 -0.002 0.000 0.293 747 I C 0.458 176.786 176.117 0.352 0.000 1.020 747 I CA -0.846 60.595 61.300 0.235 0.000 1.088 747 I CB 1.952 40.023 38.000 0.118 0.000 1.267 747 I HN 0.380 nan 8.210 nan 0.000 0.430 748 S N 4.317 120.207 115.700 0.316 0.000 2.579 748 S HA 0.073 4.542 4.470 -0.002 0.000 0.275 748 S C 1.338 176.011 174.600 0.122 0.000 1.345 748 S CA -0.609 57.736 58.200 0.241 0.000 1.031 748 S CB 1.405 64.776 63.200 0.285 0.000 0.892 748 S HN 0.582 nan 8.310 nan 0.000 0.529 749 V N -0.988 118.812 119.914 -0.190 0.000 2.688 749 V HA -0.150 3.969 4.120 -0.002 0.000 0.256 749 V C 1.454 177.390 176.094 -0.264 0.000 1.084 749 V CA 1.819 63.695 62.300 -0.706 0.000 1.103 749 V CB -1.479 30.013 31.823 -0.550 0.000 0.688 749 V HN 0.955 nan 8.190 nan 0.000 0.480 750 D N -1.103 119.284 120.400 -0.022 0.000 2.340 750 D HA 0.026 4.665 4.640 -0.002 0.000 0.220 750 D C 0.751 177.140 176.300 0.149 0.000 1.039 750 D CA 0.485 54.522 54.000 0.062 0.000 0.866 750 D CB -0.528 40.320 40.800 0.081 0.000 0.913 750 D HN 0.442 nan 8.370 nan 0.000 0.523 751 D N 0.006 120.545 120.400 0.232 0.000 3.039 751 D HA -0.217 4.422 4.640 -0.002 0.000 0.222 751 D C 0.931 177.473 176.300 0.402 0.000 1.179 751 D CA 0.847 55.064 54.000 0.362 0.000 0.880 751 D CB -0.889 40.162 40.800 0.419 0.000 1.115 751 D HN 0.459 nan 8.370 nan 0.000 0.416 752 K N -1.156 119.373 120.400 0.215 0.000 2.243 752 K HA -0.013 4.306 4.320 -0.002 0.000 0.201 752 K C 0.342 176.721 176.600 -0.368 0.000 1.051 752 K CA 0.810 57.060 56.287 -0.061 0.000 0.970 752 K CB 0.369 32.718 32.500 -0.251 0.000 0.755 752 K HN 0.255 nan 8.250 nan 0.000 0.465 753 Y N -0.238 120.191 120.300 0.215 0.000 2.512 753 Y HA 0.443 4.992 4.550 -0.002 0.000 0.348 753 Y C -0.355 175.668 175.900 0.206 0.000 0.990 753 Y CA -1.125 57.081 58.100 0.176 0.000 1.033 753 Y CB 1.630 40.166 38.460 0.127 0.000 1.259 753 Y HN -0.231 nan 8.280 nan 0.000 0.461 754 I N 2.850 123.642 120.570 0.370 0.000 2.465 754 I HA 0.553 4.722 4.170 -0.002 0.000 0.291 754 I C -1.128 175.180 176.117 0.318 0.000 1.014 754 I CA -1.078 60.400 61.300 0.298 0.000 1.093 754 I CB 1.844 39.965 38.000 0.201 0.000 1.267 754 I HN 0.232 nan 8.210 nan 0.000 0.431 755 V N 4.129 124.183 119.914 0.234 0.000 2.495 755 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 755 V C 0.040 176.230 176.094 0.160 0.000 1.031 755 V CA -0.444 61.966 62.300 0.183 0.000 0.871 755 V CB 2.016 33.904 31.823 0.108 0.000 0.988 755 V HN 0.883 nan 8.190 nan 0.000 0.432 756 T N 1.195 115.848 114.554 0.164 0.000 2.887 756 T HA 0.810 5.159 4.350 -0.002 0.000 0.288 756 T C -0.009 174.723 174.700 0.053 0.000 1.021 756 T CA -0.582 61.591 62.100 0.123 0.000 1.000 756 T CB 1.955 70.930 68.868 0.178 0.000 1.034 756 T HN 0.913 nan 8.240 nan 0.000 0.467 757 G N 0.239 109.057 108.800 0.030 0.000 2.388 757 G HA2 0.561 4.520 3.960 -0.002 0.000 0.330 757 G HA3 0.561 4.520 3.960 -0.002 0.000 0.330 757 G C -0.886 174.007 174.900 -0.011 0.000 1.142 757 G CA -0.690 44.407 45.100 -0.005 0.000 0.908 757 G HN 0.859 nan 8.290 nan 0.000 0.473 758 S N -0.071 115.615 115.700 -0.023 0.000 2.566 758 S HA 0.601 5.070 4.470 -0.002 0.000 0.298 758 S C 1.360 175.943 174.600 -0.029 0.000 1.083 758 S CA 0.100 58.289 58.200 -0.019 0.000 0.978 758 S CB 1.603 64.794 63.200 -0.015 0.000 1.073 758 S HN 0.912 nan 8.310 nan 0.000 0.491 759 G N 1.318 110.099 108.800 -0.032 0.000 2.598 759 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.215 759 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.215 759 G C 0.517 175.410 174.900 -0.013 0.000 1.131 759 G CA 0.222 45.300 45.100 -0.037 0.000 0.785 759 G HN 0.708 nan 8.290 nan 0.000 0.539 760 D N 0.693 121.089 120.400 -0.006 0.000 2.325 760 D HA 0.112 4.751 4.640 -0.002 0.000 0.234 760 D C 0.579 176.890 176.300 0.018 0.000 1.122 760 D CA 0.033 54.035 54.000 0.004 0.000 0.850 760 D CB -0.123 40.675 40.800 -0.002 0.000 0.921 760 D HN 0.277 nan 8.370 nan 0.000 0.513 761 K N -0.062 120.354 120.400 0.026 0.000 3.161 761 K HA -0.226 4.093 4.320 -0.002 0.000 0.270 761 K C -0.111 176.531 176.600 0.070 0.000 1.115 761 K CA 0.589 56.913 56.287 0.062 0.000 0.789 761 K CB -1.540 31.012 32.500 0.086 0.000 1.256 761 K HN 0.386 nan 8.250 nan 0.000 0.492 762 K N -1.849 118.565 120.400 0.022 0.000 2.578 762 K HA 0.819 5.138 4.320 -0.002 0.000 0.287 762 K C -1.425 175.133 176.600 -0.069 0.000 1.010 762 K CA -0.854 55.419 56.287 -0.022 0.000 0.889 762 K CB 1.902 34.370 32.500 -0.053 0.000 1.514 762 K HN 0.063 nan 8.250 nan 0.000 0.424 763 A N 0.623 123.347 122.820 -0.160 0.000 2.384 763 A HA 0.752 5.071 4.320 -0.002 0.000 0.312 763 A C -1.033 176.430 177.584 -0.202 0.000 1.113 763 A CA -0.737 51.202 52.037 -0.164 0.000 0.779 763 A CB 1.854 20.733 19.000 -0.202 0.000 1.307 763 A HN 0.605 nan 8.150 nan 0.000 0.436 764 T N 0.876 115.345 114.554 -0.142 0.000 2.829 764 T HA 0.537 4.886 4.350 -0.002 0.000 0.280 764 T C -0.695 173.902 174.700 -0.171 0.000 0.999 764 T CA -0.339 61.631 62.100 -0.216 0.000 0.983 764 T CB 1.363 70.064 68.868 -0.279 0.000 0.968 764 T HN 0.466 nan 8.240 nan 0.000 0.446 765 V N 3.879 123.660 119.914 -0.222 0.000 2.394 765 V HA 0.424 4.543 4.120 -0.002 0.000 0.282 765 V C -1.111 174.912 176.094 -0.119 0.000 1.031 765 V CA -0.792 61.458 62.300 -0.082 0.000 0.881 765 V CB 0.463 32.229 31.823 -0.094 0.000 0.982 765 V HN 0.791 nan 8.190 nan 0.000 0.451 766 Y N 2.233 122.559 120.300 0.043 0.000 2.352 766 Y HA 0.436 4.985 4.550 -0.002 0.000 0.339 766 Y C 0.431 176.383 175.900 0.086 0.000 0.992 766 Y CA -0.685 57.412 58.100 -0.005 0.000 1.100 766 Y CB 1.506 39.914 38.460 -0.086 0.000 1.192 766 Y HN 0.642 nan 8.280 nan 0.000 0.458 767 E N 2.680 122.970 120.200 0.150 0.000 2.167 767 E HA 0.381 4.730 4.350 -0.002 0.000 0.284 767 E C -1.280 175.219 176.600 -0.169 0.000 1.016 767 E CA -0.571 55.818 56.400 -0.020 0.000 0.817 767 E CB 0.862 30.560 29.700 -0.003 0.000 1.080 767 E HN 0.470 nan 8.360 nan 0.000 0.397 768 V N 6.483 126.251 119.914 -0.244 0.000 2.439 768 V HA 0.078 4.197 4.120 -0.002 0.000 0.271 768 V C 0.297 176.088 176.094 -0.505 0.000 1.040 768 V CA -0.307 61.757 62.300 -0.393 0.000 1.002 768 V CB 0.381 32.028 31.823 -0.293 0.000 1.000 768 V HN 0.624 nan 8.190 nan 0.000 0.477 769 I N 6.217 126.486 120.570 -0.502 0.000 2.315 769 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 769 I C 0.046 175.885 176.117 -0.464 0.000 1.006 769 I CA -0.389 60.717 61.300 -0.324 0.000 1.265 769 I CB 0.393 38.307 38.000 -0.143 0.000 1.387 769 I HN 0.499 nan 8.210 nan 0.000 0.475 770 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 770 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 770 Y CA 0.000 58.078 58.100 -0.038 0.000 1.940 770 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758