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 3psb_1_B DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXLSGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.949 176.300 -0.585 0.000 2.045 448 D CA 0.000 53.805 54.000 -0.325 0.000 0.868 448 D CB 0.000 40.685 40.800 -0.191 0.000 0.688 449 D N -0.591 119.576 120.400 -0.388 0.000 2.362 449 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 449 D C 0.342 176.373 176.300 -0.448 0.000 1.212 449 D CA 0.373 54.164 54.000 -0.349 0.000 0.902 449 D CB 0.312 41.066 40.800 -0.077 0.000 1.180 449 D HN 0.279 nan 8.370 nan 0.000 0.445 450 W N 0.011 121.405 121.300 0.157 0.000 3.132 450 W HA 0.186 4.846 4.660 -0.001 0.000 0.364 450 W C 0.602 176.981 176.519 -0.234 0.000 1.129 450 W CA -0.580 56.819 57.345 0.091 0.000 1.815 450 W CB 0.139 29.788 29.460 0.315 0.000 1.099 450 W HN 0.299 nan 8.180 nan 0.000 0.605 451 E N 1.727 121.758 120.200 -0.282 0.000 2.344 451 E HA 0.178 4.527 4.350 -0.000 0.000 0.270 451 E C -0.296 176.097 176.600 -0.344 0.000 1.021 451 E CA -0.175 55.776 56.400 -0.748 0.000 0.887 451 E CB 0.594 30.000 29.700 -0.489 0.000 0.997 451 E HN 0.057 nan 8.360 nan 0.000 0.429 452 I N 6.857 127.201 120.570 -0.377 0.000 2.353 452 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 452 I C -2.031 174.010 176.117 -0.126 0.000 0.992 452 I CA -2.257 58.912 61.300 -0.218 0.000 1.268 452 I CB 1.231 38.970 38.000 -0.435 0.000 1.387 452 I HN 0.417 nan 8.210 nan 0.000 0.478 453 P HA 0.077 nan 4.420 nan 0.000 0.274 453 P C -0.691 176.608 177.300 -0.001 0.000 1.231 453 P CA -0.403 62.692 63.100 -0.008 0.000 0.790 453 P CB 0.465 32.181 31.700 0.027 0.000 0.951 454 D N 0.627 121.021 120.400 -0.010 0.000 2.478 454 D HA 0.145 4.785 4.640 -0.000 0.000 0.234 454 D C 1.546 177.850 176.300 0.006 0.000 1.154 454 D CA 2.072 56.065 54.000 -0.012 0.000 0.874 454 D CB 0.041 40.832 40.800 -0.014 0.000 1.198 454 D HN 0.655 nan 8.370 nan 0.000 0.455 455 G N 2.416 111.216 108.800 0.000 0.000 2.234 455 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.260 455 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.260 455 G C 1.062 175.982 174.900 0.034 0.000 0.987 455 G CA 0.836 45.941 45.100 0.008 0.000 0.625 455 G HN 0.578 nan 8.290 nan 0.000 0.532 456 Q N -0.334 119.511 119.800 0.075 0.000 2.137 456 Q HA 0.254 4.594 4.340 -0.000 0.000 0.198 456 Q C 1.291 177.432 176.000 0.236 0.000 0.960 456 Q CA 0.708 56.614 55.803 0.172 0.000 0.847 456 Q CB 0.198 29.139 28.738 0.339 0.000 0.915 456 Q HN 0.712 nan 8.270 nan 0.000 0.448 457 I N 1.350 121.998 120.570 0.131 0.000 2.496 457 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 457 I C -0.274 175.865 176.117 0.037 0.000 1.080 457 I CA 0.161 61.514 61.300 0.089 0.000 1.404 457 I CB 1.339 39.299 38.000 -0.067 0.000 1.403 457 I HN -0.122 nan 8.210 nan 0.000 0.539 458 T N 5.843 120.421 114.554 0.040 0.000 2.947 458 T HA 0.294 4.644 4.350 -0.000 0.000 0.337 458 T C -0.057 174.621 174.700 -0.037 0.000 1.139 458 T CA -0.509 61.585 62.100 -0.010 0.000 0.992 458 T CB 0.582 69.442 68.868 -0.013 0.000 1.043 458 T HN 0.206 nan 8.240 nan 0.000 0.498 459 V N 3.835 123.700 119.914 -0.082 0.000 2.439 459 V HA 0.465 4.585 4.120 -0.000 0.000 0.271 459 V C 1.169 177.199 176.094 -0.107 0.000 1.040 459 V CA 0.041 62.257 62.300 -0.141 0.000 1.002 459 V CB 0.537 32.172 31.823 -0.313 0.000 1.000 459 V HN 0.973 nan 8.190 nan 0.000 0.477 460 G N 3.499 112.273 108.800 -0.044 0.000 3.227 460 G HA2 0.215 4.175 3.960 -0.000 0.000 0.171 460 G HA3 0.215 4.175 3.960 -0.000 0.000 0.171 460 G C -0.036 174.910 174.900 0.076 0.000 1.463 460 G CA -0.507 44.587 45.100 -0.011 0.000 1.016 460 G HN 0.526 nan 8.290 nan 0.000 0.594 461 Q N 0.436 120.282 119.800 0.076 0.000 2.326 461 Q HA -0.013 4.326 4.340 -0.000 0.000 0.314 461 Q C 0.190 176.343 176.000 0.256 0.000 1.091 461 Q CA 0.473 56.352 55.803 0.126 0.000 0.974 461 Q CB 0.770 29.547 28.738 0.065 0.000 1.220 461 Q HN 0.366 nan 8.270 nan 0.000 0.398 462 R N 3.275 123.916 120.500 0.234 0.000 2.265 462 R HA 0.163 4.502 4.340 -0.000 0.000 0.314 462 R C 0.906 177.216 176.300 0.017 0.000 1.053 462 R CA 0.050 56.200 56.100 0.084 0.000 0.931 462 R CB 0.196 30.536 30.300 0.067 0.000 1.024 462 R HN 0.704 nan 8.270 nan 0.000 0.457 463 I N 0.455 121.005 120.570 -0.032 0.000 4.288 463 I HA 0.491 4.661 4.170 -0.000 0.000 0.331 463 I C 0.591 176.722 176.117 0.023 0.000 1.322 463 I CA -0.099 61.231 61.300 0.050 0.000 1.149 463 I CB 1.045 39.143 38.000 0.164 0.000 1.112 463 I HN 0.750 nan 8.210 nan 0.000 0.403 464 G N 1.370 110.141 108.800 -0.048 0.000 2.368 464 G HA2 0.344 4.304 3.960 -0.000 0.000 0.269 464 G HA3 0.344 4.304 3.960 -0.000 0.000 0.269 464 G C -1.414 173.447 174.900 -0.065 0.000 1.291 464 G CA -0.017 45.068 45.100 -0.025 0.000 0.903 464 G HN 0.458 nan 8.290 nan 0.000 0.483 465 S N -1.105 114.580 115.700 -0.025 0.000 2.541 465 S HA 0.888 5.358 4.470 -0.000 0.000 0.280 465 S C 0.018 174.615 174.600 -0.006 0.000 1.112 465 S CA 0.256 58.440 58.200 -0.027 0.000 0.925 465 S CB 1.840 65.027 63.200 -0.022 0.000 1.067 465 S HN 2.127 nan 8.310 nan 0.000 0.479 466 G N 0.688 109.490 108.800 0.002 0.000 2.685 466 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 466 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 466 G C -0.293 174.579 174.900 -0.045 0.000 1.277 466 G CA -0.732 44.370 45.100 0.003 0.000 0.986 466 G HN 1.372 nan 8.290 nan 0.000 0.487 467 S N -0.633 114.998 115.700 -0.114 0.000 2.544 467 S HA 0.210 4.680 4.470 -0.000 0.000 0.290 467 S C 0.081 174.559 174.600 -0.202 0.000 1.276 467 S CA -0.133 57.877 58.200 -0.316 0.000 1.075 467 S CB -0.623 62.321 63.200 -0.427 0.000 0.849 467 S HN 1.080 nan 8.310 nan 0.000 0.494 468 F N 1.536 121.506 119.950 0.034 0.000 2.797 468 F HA -0.048 4.479 4.527 0.000 0.000 0.273 468 F C 1.157 176.999 175.800 0.070 0.000 1.020 468 F CA 0.640 58.670 58.000 0.049 0.000 0.961 468 F CB -1.902 37.130 39.000 0.052 0.000 1.020 468 F HN 1.311 nan 8.300 nan 0.000 0.840 469 G N -0.256 108.653 108.800 0.183 0.000 2.359 469 G HA2 0.394 4.354 3.960 -0.000 0.000 0.314 469 G HA3 0.394 4.354 3.960 -0.000 0.000 0.314 469 G C -1.066 173.884 174.900 0.083 0.000 1.364 469 G CA -0.546 44.646 45.100 0.152 0.000 0.978 469 G HN 0.245 nan 8.290 nan 0.000 0.615 470 T N -0.114 114.484 114.554 0.073 0.000 2.859 470 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 470 T C 0.074 174.681 174.700 -0.155 0.000 1.005 470 T CA -0.534 61.525 62.100 -0.069 0.000 1.025 470 T CB 1.909 70.706 68.868 -0.118 0.000 0.977 470 T HN 0.819 nan 8.240 nan 0.000 0.458 471 V N 3.134 122.893 119.914 -0.258 0.000 2.472 471 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 471 V C -1.163 174.720 176.094 -0.352 0.000 1.037 471 V CA -0.770 61.438 62.300 -0.153 0.000 0.908 471 V CB 0.569 32.389 31.823 -0.005 0.000 0.985 471 V HN 0.810 nan 8.190 nan 0.000 0.454 472 Y N 1.805 122.177 120.300 0.119 0.000 2.512 472 Y HA 0.486 5.036 4.550 -0.000 0.000 0.348 472 Y C 0.130 176.106 175.900 0.126 0.000 0.990 472 Y CA -1.024 57.138 58.100 0.103 0.000 1.033 472 Y CB 1.787 40.283 38.460 0.061 0.000 1.259 472 Y HN 0.480 nan 8.280 nan 0.000 0.461 473 K N 1.397 121.923 120.400 0.210 0.000 2.322 473 K HA 0.615 4.934 4.320 -0.000 0.000 0.283 473 K C -0.090 176.476 176.600 -0.057 0.000 1.042 473 K CA -0.019 56.221 56.287 -0.078 0.000 0.958 473 K CB 0.407 32.612 32.500 -0.491 0.000 0.984 473 K HN 0.962 nan 8.250 nan 0.000 0.473 474 G N 2.611 111.364 108.800 -0.079 0.000 2.949 474 G HA2 0.440 4.400 3.960 -0.000 0.000 0.285 474 G HA3 0.440 4.400 3.960 -0.000 0.000 0.285 474 G C -1.495 173.378 174.900 -0.044 0.000 1.395 474 G CA -0.710 44.371 45.100 -0.033 0.000 0.901 474 G HN 0.489 nan 8.290 nan 0.000 0.519 475 K N -0.247 120.158 120.400 0.008 0.000 2.545 475 K HA 0.321 4.640 4.320 -0.000 0.000 0.252 475 K C -2.185 174.495 176.600 0.132 0.000 0.948 475 K CA -0.436 55.866 56.287 0.025 0.000 0.827 475 K CB 2.797 35.278 32.500 -0.032 0.000 1.128 475 K HN 0.505 nan 8.250 nan 0.000 0.429 476 W N 4.289 125.548 121.300 -0.069 0.000 2.822 476 W HA 0.175 4.835 4.660 -0.000 0.000 0.317 476 W C -0.460 176.050 176.519 -0.016 0.000 1.033 476 W CA -0.108 57.183 57.345 -0.090 0.000 1.252 476 W CB 0.358 29.797 29.460 -0.035 0.000 1.186 476 W HN 0.699 nan 8.180 nan 0.000 0.383 477 H N 3.102 121.912 119.070 -0.432 0.000 2.677 477 H HA -0.115 4.441 4.556 -0.000 0.000 0.321 477 H C 0.736 175.982 175.328 -0.136 0.000 1.171 477 H CA 2.218 58.045 56.048 -0.369 0.000 1.139 477 H CB -1.186 28.220 29.762 -0.593 0.000 1.515 477 H HN 1.201 nan 8.280 nan 0.000 0.423 478 G N 0.127 108.918 108.800 -0.016 0.000 2.603 478 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 478 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 478 G C -0.851 174.073 174.900 0.039 0.000 1.286 478 G CA -0.401 44.710 45.100 0.019 0.000 0.871 478 G HN 0.281 nan 8.290 nan 0.000 0.568 479 D N 0.223 120.632 120.400 0.016 0.000 2.493 479 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 479 D C 1.100 177.459 176.300 0.098 0.000 1.142 479 D CA 1.195 55.172 54.000 -0.039 0.000 0.872 479 D CB 1.230 41.938 40.800 -0.154 0.000 1.173 479 D HN 1.327 nan 8.370 nan 0.000 0.467 480 V N -1.135 118.834 119.914 0.091 0.000 3.158 480 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 480 V C -0.636 175.619 176.094 0.269 0.000 1.181 480 V CA -1.296 61.126 62.300 0.203 0.000 1.054 480 V CB 1.845 33.783 31.823 0.191 0.000 1.085 480 V HN 0.503 nan 8.190 nan 0.000 0.446 481 A N 0.982 123.974 122.820 0.287 0.000 2.318 481 A HA 0.855 5.175 4.320 -0.000 0.000 0.324 481 A C -0.743 176.953 177.584 0.186 0.000 1.170 481 A CA -0.644 51.578 52.037 0.307 0.000 0.810 481 A CB 1.407 20.543 19.000 0.227 0.000 1.198 481 A HN 1.395 nan 8.150 nan 0.000 0.484 482 V N 3.150 123.194 119.914 0.216 0.000 2.376 482 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 482 V C 0.029 176.285 176.094 0.270 0.000 1.015 482 V CA -0.619 61.805 62.300 0.206 0.000 0.834 482 V CB 1.360 33.290 31.823 0.178 0.000 1.001 482 V HN 0.911 nan 8.190 nan 0.000 0.428 483 K N 5.189 125.717 120.400 0.214 0.000 2.211 483 K HA 0.727 5.047 4.320 -0.000 0.000 0.275 483 K C -0.828 175.925 176.600 0.255 0.000 1.024 483 K CA -0.432 55.983 56.287 0.214 0.000 0.887 483 K CB 1.159 33.757 32.500 0.163 0.000 1.084 483 K HN 0.682 nan 8.250 nan 0.000 0.463 484 M N 4.604 124.375 119.600 0.286 0.000 2.591 484 M HA 0.212 4.692 4.480 -0.000 0.000 0.306 484 M C -0.004 176.430 176.300 0.222 0.000 1.190 484 M CA -0.855 54.604 55.300 0.265 0.000 0.889 484 M CB 1.526 34.317 32.600 0.318 0.000 1.728 484 M HN 0.583 nan 8.290 nan 0.000 0.458 485 L N 1.942 123.264 121.223 0.164 0.000 2.162 485 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 485 L C 1.049 177.987 176.870 0.114 0.000 1.086 485 L CA 1.486 56.404 54.840 0.130 0.000 0.778 485 L CB -0.803 41.303 42.059 0.080 0.000 0.928 485 L HN 1.011 nan 8.230 nan 0.000 0.446 486 N N -0.397 118.365 118.700 0.102 0.000 2.666 486 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 486 N C -0.434 175.115 175.510 0.065 0.000 1.118 486 N CA 0.335 53.438 53.050 0.089 0.000 0.722 486 N CB -2.172 36.406 38.487 0.151 0.000 1.050 486 N HN 0.188 nan 8.380 nan 0.000 0.550 487 V N 1.673 121.615 119.914 0.047 0.000 2.357 487 V HA 0.167 4.287 4.120 -0.000 0.000 0.284 487 V C 2.074 178.176 176.094 0.013 0.000 1.018 487 V CA -0.049 62.271 62.300 0.033 0.000 0.841 487 V CB 1.360 33.205 31.823 0.036 0.000 0.991 487 V HN 0.492 nan 8.190 nan 0.000 0.437 488 T N 2.861 117.421 114.554 0.010 0.000 2.616 488 T HA -0.261 4.088 4.350 -0.000 0.000 0.261 488 T C 0.846 175.540 174.700 -0.009 0.000 1.105 488 T CA 1.683 63.782 62.100 -0.000 0.000 1.159 488 T CB -0.219 68.650 68.868 0.002 0.000 0.856 488 T HN 1.060 nan 8.240 nan 0.000 0.449 489 A N 3.320 126.135 122.820 -0.007 0.000 2.304 489 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 489 A C -2.542 175.031 177.584 -0.019 0.000 1.195 489 A CA -1.983 50.045 52.037 -0.015 0.000 0.826 489 A CB 0.930 19.924 19.000 -0.011 0.000 1.184 489 A HN 0.416 nan 8.150 nan 0.000 0.496 490 P HA 0.357 nan 4.420 nan 0.000 0.290 490 P C -0.147 177.133 177.300 -0.035 0.000 1.276 490 P CA -0.039 63.037 63.100 -0.040 0.000 0.808 490 P CB 1.038 32.698 31.700 -0.068 0.000 0.966 491 T N 3.844 118.378 114.554 -0.034 0.000 2.813 491 T HA 0.155 4.505 4.350 -0.000 0.000 0.297 491 T C -1.214 173.462 174.700 -0.041 0.000 1.036 491 T CA -1.060 61.019 62.100 -0.034 0.000 1.044 491 T CB -0.297 68.548 68.868 -0.038 0.000 0.993 491 T HN 0.352 nan 8.240 nan 0.000 0.535 492 P HA -0.170 nan 4.420 nan 0.000 0.218 492 P C 1.535 178.804 177.300 -0.052 0.000 1.148 492 P CA 1.110 64.188 63.100 -0.036 0.000 0.822 492 P CB 0.203 31.886 31.700 -0.028 0.000 0.784 493 Q N 0.991 120.753 119.800 -0.063 0.000 2.050 493 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 493 Q C 2.272 178.182 176.000 -0.151 0.000 0.980 493 Q CA 1.943 57.686 55.803 -0.100 0.000 0.840 493 Q CB -1.095 27.588 28.738 -0.090 0.000 0.898 493 Q HN 0.249 nan 8.270 nan 0.000 0.424 494 Q N -0.351 119.376 119.800 -0.122 0.000 2.083 494 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 494 Q C 2.039 178.000 176.000 -0.065 0.000 0.969 494 Q CA 1.056 56.784 55.803 -0.125 0.000 0.838 494 Q CB -0.207 28.491 28.738 -0.067 0.000 0.900 494 Q HN 0.378 nan 8.270 nan 0.000 0.436 495 L N 1.080 122.275 121.223 -0.046 0.000 2.265 495 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 495 L C 2.143 179.030 176.870 0.029 0.000 1.117 495 L CA 1.587 56.420 54.840 -0.011 0.000 0.782 495 L CB -0.268 41.773 42.059 -0.031 0.000 0.914 495 L HN 0.326 nan 8.230 nan 0.000 0.441 496 Q N 0.152 119.937 119.800 -0.025 0.000 2.062 496 Q HA -0.052 4.288 4.340 -0.000 0.000 0.196 496 Q C 2.169 178.143 176.000 -0.044 0.000 0.967 496 Q CA 2.125 57.907 55.803 -0.035 0.000 0.832 496 Q CB -0.312 28.387 28.738 -0.065 0.000 0.899 496 Q HN 0.431 nan 8.270 nan 0.000 0.442 497 A N -0.197 122.557 122.820 -0.109 0.000 1.940 497 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 497 A C 2.044 179.634 177.584 0.010 0.000 1.176 497 A CA 1.476 53.434 52.037 -0.131 0.000 0.631 497 A CB -0.983 17.754 19.000 -0.439 0.000 0.814 497 A HN 0.525 nan 8.150 nan 0.000 0.446 498 F N 0.591 120.493 119.950 -0.081 0.000 2.039 498 F HA -0.122 4.405 4.527 -0.000 0.000 0.294 498 F C 2.217 177.959 175.800 -0.097 0.000 1.130 498 F CA 2.071 60.041 58.000 -0.051 0.000 1.189 498 F CB -0.101 38.880 39.000 -0.032 0.000 0.983 498 F HN -0.017 nan 8.300 nan 0.000 0.471 499 K N 0.595 121.059 120.400 0.107 0.000 2.218 499 K HA -0.266 4.054 4.320 -0.000 0.000 0.205 499 K C 1.718 178.224 176.600 -0.156 0.000 1.046 499 K CA 1.649 57.910 56.287 -0.043 0.000 0.933 499 K CB -1.033 31.482 32.500 0.026 0.000 0.728 499 K HN 0.435 nan 8.250 nan 0.000 0.454 500 N N 1.170 119.795 118.700 -0.124 0.000 2.092 500 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 500 N C 1.807 177.206 175.510 -0.186 0.000 1.040 500 N CA 1.631 54.604 53.050 -0.127 0.000 0.845 500 N CB -0.047 38.393 38.487 -0.079 0.000 1.017 500 N HN 0.257 nan 8.380 nan 0.000 0.426 501 E N -0.353 119.725 120.200 -0.204 0.000 2.051 501 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 501 E C 1.828 178.180 176.600 -0.414 0.000 0.991 501 E CA 1.361 57.625 56.400 -0.227 0.000 0.799 501 E CB -0.018 29.592 29.700 -0.149 0.000 0.748 501 E HN 0.239 nan 8.360 nan 0.000 0.449 502 V N 0.752 120.316 119.914 -0.582 0.000 2.332 502 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 502 V C 2.421 178.143 176.094 -0.620 0.000 1.055 502 V CA 1.911 63.756 62.300 -0.758 0.000 1.038 502 V CB -1.036 30.269 31.823 -0.864 0.000 0.651 502 V HN 0.517 nan 8.190 nan 0.000 0.450 503 G N -0.535 108.015 108.800 -0.416 0.000 2.432 503 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.219 503 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.219 503 G C 1.578 176.316 174.900 -0.270 0.000 1.135 503 G CA 1.290 46.223 45.100 -0.280 0.000 0.767 503 G HN 0.425 nan 8.290 nan 0.000 0.550 504 V N 0.433 120.165 119.914 -0.304 0.000 2.426 504 V HA 0.051 4.170 4.120 -0.000 0.000 0.242 504 V C 2.826 178.663 176.094 -0.429 0.000 1.036 504 V CA 0.870 63.005 62.300 -0.274 0.000 1.044 504 V CB -0.281 31.441 31.823 -0.168 0.000 0.688 504 V HN 0.307 nan 8.190 nan 0.000 0.462 505 L N 0.772 121.618 121.223 -0.628 0.000 2.042 505 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 505 L C 2.585 179.058 176.870 -0.663 0.000 1.076 505 L CA 1.993 56.353 54.840 -0.800 0.000 0.749 505 L CB -0.621 40.802 42.059 -1.060 0.000 0.893 505 L HN 0.445 nan 8.230 nan 0.000 0.432 506 R N 0.180 120.276 120.500 -0.673 0.000 2.369 506 R HA -0.082 4.258 4.340 -0.000 0.000 0.200 506 R C 1.422 177.631 176.300 -0.152 0.000 1.046 506 R CA 0.820 56.708 56.100 -0.353 0.000 1.057 506 R CB -0.285 29.898 30.300 -0.195 0.000 0.888 506 R HN 0.292 nan 8.270 nan 0.000 0.474 507 K N 0.615 120.904 120.400 -0.185 0.000 2.355 507 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 507 K C -0.134 176.436 176.600 -0.050 0.000 1.039 507 K CA 0.540 56.769 56.287 -0.097 0.000 1.075 507 K CB 1.221 33.651 32.500 -0.117 0.000 0.870 507 K HN 0.317 nan 8.250 nan 0.000 0.540 508 T N -0.272 114.237 114.554 -0.075 0.000 2.771 508 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 508 T C -0.276 174.479 174.700 0.092 0.000 0.982 508 T CA -0.847 61.305 62.100 0.085 0.000 0.978 508 T CB 1.519 70.347 68.868 -0.066 0.000 0.930 508 T HN -0.038 nan 8.240 nan 0.000 0.447 509 R N 2.379 122.997 120.500 0.197 0.000 2.713 509 R HA 0.338 4.678 4.340 -0.000 0.000 0.282 509 R C -1.354 174.887 176.300 -0.099 0.000 1.472 509 R CA -0.658 55.466 56.100 0.041 0.000 1.060 509 R CB 0.810 31.142 30.300 0.054 0.000 1.237 509 R HN 0.778 nan 8.270 nan 0.000 0.484 510 H N 1.440 120.345 119.070 -0.275 0.000 3.112 510 H HA 0.031 4.587 4.556 -0.000 0.000 0.347 510 H C 0.962 176.150 175.328 -0.233 0.000 1.188 510 H CA -0.307 55.480 56.048 -0.436 0.000 1.240 510 H CB 2.009 31.237 29.762 -0.890 0.000 1.920 510 H HN 0.246 nan 8.280 nan 0.000 0.535 511 V N 1.830 121.545 119.914 -0.331 0.000 2.546 511 V HA -0.201 3.918 4.120 -0.000 0.000 0.254 511 V C 0.829 176.953 176.094 0.049 0.000 1.076 511 V CA 2.356 64.584 62.300 -0.119 0.000 1.087 511 V CB -0.516 31.211 31.823 -0.159 0.000 0.674 511 V HN 0.591 nan 8.190 nan 0.000 0.470 512 N N 0.027 118.882 118.700 0.258 0.000 2.236 512 N HA 0.310 5.050 4.740 -0.000 0.000 0.196 512 N C -0.222 175.345 175.510 0.094 0.000 1.114 512 N CA -0.113 53.024 53.050 0.145 0.000 0.859 512 N CB 0.433 38.982 38.487 0.103 0.000 0.982 512 N HN 0.371 nan 8.380 nan 0.000 0.493 513 I N 1.686 122.321 120.570 0.107 0.000 2.339 513 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 513 I C 0.003 176.173 176.117 0.088 0.000 0.994 513 I CA -1.268 60.111 61.300 0.133 0.000 1.191 513 I CB 0.856 38.937 38.000 0.134 0.000 1.343 513 I HN 0.016 nan 8.210 nan 0.000 0.458 514 L N 7.030 128.329 121.223 0.127 0.000 2.706 514 L HA -0.098 4.242 4.340 -0.000 0.000 0.282 514 L C 0.110 176.983 176.870 0.005 0.000 1.219 514 L CA 0.323 55.189 54.840 0.043 0.000 0.935 514 L CB -0.026 42.065 42.059 0.054 0.000 1.204 514 L HN 0.512 nan 8.230 nan 0.000 0.491 515 L N 7.059 128.258 121.223 -0.040 0.000 2.565 515 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 515 L C -0.356 176.496 176.870 -0.032 0.000 1.137 515 L CA 0.327 55.140 54.840 -0.046 0.000 0.915 515 L CB -0.323 41.692 42.059 -0.073 0.000 1.232 515 L HN 0.534 nan 8.230 nan 0.000 0.473 516 F N 5.883 125.718 119.950 -0.191 0.000 2.578 516 F HA 0.101 4.628 4.527 -0.000 0.000 0.381 516 F C 0.871 176.523 175.800 -0.246 0.000 1.069 516 F CA 0.442 58.308 58.000 -0.223 0.000 1.231 516 F CB 0.644 39.460 39.000 -0.306 0.000 1.086 516 F HN 0.676 nan 8.300 nan 0.000 0.564 517 M N 3.910 123.011 119.600 -0.832 0.000 2.638 517 M HA 0.345 4.825 4.480 -0.000 0.000 0.256 517 M C 0.669 176.467 176.300 -0.837 0.000 1.282 517 M CA 0.576 55.501 55.300 -0.624 0.000 1.155 517 M CB 0.652 33.144 32.600 -0.179 0.000 1.345 517 M HN 0.762 nan 8.290 nan 0.000 0.523 518 G N -0.162 107.921 108.800 -1.195 0.000 2.325 518 G HA2 0.368 4.328 3.960 -0.000 0.000 0.297 518 G HA3 0.368 4.328 3.960 -0.000 0.000 0.297 518 G C -2.266 172.472 174.900 -0.269 0.000 1.448 518 G CA -0.868 43.803 45.100 -0.715 0.000 0.838 518 G HN 0.235 nan 8.290 nan 0.000 0.579 519 Y N -1.152 119.137 120.300 -0.019 0.000 2.570 519 Y HA 0.886 5.436 4.550 -0.000 0.000 0.345 519 Y C -0.155 175.832 175.900 0.144 0.000 1.014 519 Y CA -1.158 57.056 58.100 0.190 0.000 1.063 519 Y CB 2.335 41.022 38.460 0.378 0.000 1.272 519 Y HN 0.933 nan 8.280 nan 0.000 0.477 520 S N 0.411 116.281 115.700 0.284 0.000 2.575 520 S HA 0.452 4.922 4.470 -0.000 0.000 0.278 520 S C -0.017 174.635 174.600 0.086 0.000 1.139 520 S CA 0.072 58.309 58.200 0.061 0.000 0.954 520 S CB 1.260 64.431 63.200 -0.047 0.000 1.054 520 S HN 1.063 nan 8.310 nan 0.000 0.483 521 T N 2.606 117.172 114.554 0.021 0.000 3.038 521 T HA 0.261 4.611 4.350 -0.000 0.000 0.244 521 T C 1.400 176.055 174.700 -0.075 0.000 1.016 521 T CA -0.000 62.049 62.100 -0.085 0.000 1.098 521 T CB -0.282 68.569 68.868 -0.030 0.000 0.954 521 T HN 0.535 nan 8.240 nan 0.000 0.469 522 K N 2.009 122.383 120.400 -0.044 0.000 2.057 522 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 522 K C -0.214 176.362 176.600 -0.040 0.000 1.050 522 K CA 1.465 57.730 56.287 -0.037 0.000 0.935 522 K CB -0.758 31.726 32.500 -0.027 0.000 0.715 522 K HN 0.425 nan 8.250 nan 0.000 0.439 523 P HA -0.026 nan 4.420 nan 0.000 0.213 523 P C 0.076 177.347 177.300 -0.047 0.000 1.176 523 P CA 1.076 64.151 63.100 -0.042 0.000 0.894 523 P CB 0.364 32.038 31.700 -0.044 0.000 0.771 524 Q N -1.585 118.183 119.800 -0.053 0.000 2.615 524 Q HA 0.510 4.850 4.340 -0.000 0.000 0.298 524 Q C -0.889 175.055 176.000 -0.094 0.000 1.023 524 Q CA -0.879 54.888 55.803 -0.060 0.000 0.768 524 Q CB 1.796 30.518 28.738 -0.027 0.000 1.500 524 Q HN -0.064 nan 8.270 nan 0.000 0.441 525 L N 1.544 122.679 121.223 -0.146 0.000 2.433 525 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 525 L C -0.477 176.403 176.870 0.017 0.000 1.128 525 L CA -0.175 54.486 54.840 -0.298 0.000 0.875 525 L CB 0.144 41.919 42.059 -0.474 0.000 1.171 525 L HN 0.581 nan 8.230 nan 0.000 0.463 526 A N 5.699 128.638 122.820 0.197 0.000 2.486 526 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 526 A C -0.898 176.950 177.584 0.439 0.000 1.048 526 A CA -0.483 51.731 52.037 0.295 0.000 0.696 526 A CB 1.359 20.435 19.000 0.128 0.000 1.278 526 A HN 0.610 nan 8.150 nan 0.000 0.405 527 I N 2.095 122.859 120.570 0.324 0.000 2.406 527 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 527 I C -0.790 175.408 176.117 0.136 0.000 0.999 527 I CA -0.900 60.555 61.300 0.257 0.000 1.124 527 I CB 2.023 40.156 38.000 0.222 0.000 1.289 527 I HN 0.326 nan 8.210 nan 0.000 0.441 528 V N 5.127 125.054 119.914 0.020 0.000 2.370 528 V HA 0.561 4.681 4.120 -0.000 0.000 0.283 528 V C 0.297 176.329 176.094 -0.103 0.000 1.023 528 V CA -0.347 61.910 62.300 -0.072 0.000 0.857 528 V CB 1.500 33.176 31.823 -0.244 0.000 0.985 528 V HN 0.898 nan 8.190 nan 0.000 0.443 529 T N 1.397 115.946 114.554 -0.009 0.000 2.888 529 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 529 T C -0.364 174.354 174.700 0.030 0.000 1.063 529 T CA -0.921 61.169 62.100 -0.017 0.000 1.010 529 T CB 1.752 70.620 68.868 -0.000 0.000 1.214 529 T HN 0.721 nan 8.240 nan 0.000 0.533 530 Q N 0.556 120.357 119.800 0.001 0.000 2.474 530 Q HA 0.131 4.471 4.340 -0.000 0.000 0.256 530 Q C -0.637 175.406 176.000 0.071 0.000 1.048 530 Q CA -0.854 54.967 55.803 0.031 0.000 0.922 530 Q CB 0.836 29.536 28.738 -0.064 0.000 1.288 530 Q HN 0.771 nan 8.270 nan 0.000 0.484 531 W N 2.581 123.851 121.300 -0.051 0.000 2.417 531 W HA 0.456 5.116 4.660 -0.000 0.000 0.317 531 W C -1.729 174.793 176.519 0.006 0.000 1.121 531 W CA -1.200 56.130 57.345 -0.025 0.000 1.208 531 W CB 1.560 31.035 29.460 0.026 0.000 1.253 531 W HN 0.667 nan 8.180 nan 0.000 0.533 532 C N 5.736 124.544 119.300 -0.819 0.000 2.294 532 C HA 0.158 4.618 4.460 -0.000 0.000 0.319 532 C C 0.281 174.859 174.990 -0.686 0.000 1.164 532 C CA -0.553 58.186 59.018 -0.464 0.000 1.497 532 C CB 0.033 27.613 27.740 -0.266 0.000 2.061 532 C HN 0.615 nan 8.230 nan 0.000 0.438 533 E N 1.619 121.683 120.200 -0.226 0.000 2.392 533 E HA 0.459 4.809 4.350 -0.000 0.000 0.264 533 E C 0.587 177.210 176.600 0.039 0.000 1.024 533 E CA 1.406 57.826 56.400 0.033 0.000 0.903 533 E CB 0.500 30.358 29.700 0.264 0.000 0.963 533 E HN 1.117 nan 8.360 nan 0.000 0.432 534 G N 2.703 111.553 108.800 0.084 0.000 3.399 534 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.685 534 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.685 534 G C 0.183 175.194 174.900 0.185 0.000 0.952 534 G CA -0.070 45.145 45.100 0.190 0.000 0.793 534 G HN 0.569 nan 8.290 nan 0.000 0.492 535 S N 0.331 116.156 115.700 0.208 0.000 2.587 535 S HA 0.718 5.188 4.470 -0.000 0.000 0.252 535 S C 1.766 176.525 174.600 0.265 0.000 1.282 535 S CA 0.497 58.772 58.200 0.124 0.000 0.977 535 S CB 0.080 63.177 63.200 -0.171 0.000 1.015 535 S HN 2.250 nan 8.310 nan 0.000 0.557 536 S N 0.581 116.399 115.700 0.196 0.000 2.600 536 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 536 S C 1.069 175.758 174.600 0.148 0.000 1.325 536 S CA -0.480 57.703 58.200 -0.027 0.000 1.002 536 S CB 0.365 63.396 63.200 -0.283 0.000 0.921 536 S HN 0.579 nan 8.310 nan 0.000 0.554 537 L N 1.138 122.362 121.223 0.003 0.000 2.191 537 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 537 L C 1.997 178.968 176.870 0.170 0.000 1.103 537 L CA 1.673 56.547 54.840 0.057 0.000 0.769 537 L CB -1.239 40.793 42.059 -0.046 0.000 0.908 537 L HN 0.886 nan 8.230 nan 0.000 0.438 538 Y N -1.310 119.046 120.300 0.094 0.000 2.242 538 Y HA -0.267 4.283 4.550 -0.000 0.000 0.291 538 Y C 2.785 178.826 175.900 0.235 0.000 1.137 538 Y CA 2.076 60.313 58.100 0.227 0.000 1.181 538 Y CB -0.285 38.276 38.460 0.168 0.000 0.989 538 Y HN 0.390 nan 8.280 nan 0.000 0.527 539 H N -1.038 118.168 119.070 0.226 0.000 2.357 539 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 539 H C 1.901 177.233 175.328 0.007 0.000 1.082 539 H CA 2.032 58.151 56.048 0.118 0.000 1.342 539 H CB -0.179 29.672 29.762 0.149 0.000 1.389 539 H HN 0.513 nan 8.280 nan 0.000 0.511 540 H N -0.480 118.654 119.070 0.107 0.000 2.357 540 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 540 H C 2.217 177.505 175.328 -0.067 0.000 1.082 540 H CA 1.023 57.115 56.048 0.072 0.000 1.342 540 H CB 0.439 30.358 29.762 0.261 0.000 1.389 540 H HN 0.247 nan 8.280 nan 0.000 0.511 541 L N -0.147 121.035 121.223 -0.068 0.000 2.162 541 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 541 L C 1.730 178.237 176.870 -0.606 0.000 1.086 541 L CA 1.573 56.182 54.840 -0.385 0.000 0.778 541 L CB -0.381 41.299 42.059 -0.632 0.000 0.928 541 L HN 0.377 nan 8.230 nan 0.000 0.446 542 H N -2.671 116.239 119.070 -0.268 0.000 2.893 542 H HA 0.319 4.875 4.556 -0.000 0.000 0.270 542 H C 1.401 176.533 175.328 -0.326 0.000 1.095 542 H CA 0.090 55.926 56.048 -0.352 0.000 1.186 542 H CB 1.625 31.018 29.762 -0.614 0.000 1.562 542 H HN 0.116 nan 8.280 nan 0.000 0.536 543 I N 0.705 121.103 120.570 -0.287 0.000 3.345 543 I HA -0.004 4.166 4.170 -0.000 0.000 0.258 543 I C 2.031 177.966 176.117 -0.304 0.000 1.134 543 I CA 0.618 61.725 61.300 -0.321 0.000 1.457 543 I CB -0.292 37.381 38.000 -0.546 0.000 1.425 543 I HN 0.042 nan 8.210 nan 0.000 0.461 544 I N -1.101 119.246 120.570 -0.372 0.000 3.883 544 I HA 0.249 4.418 4.170 -0.000 0.000 0.326 544 I C 0.034 176.041 176.117 -0.183 0.000 1.283 544 I CA 0.182 61.333 61.300 -0.249 0.000 1.161 544 I CB -0.246 37.605 38.000 -0.248 0.000 1.012 544 I HN 0.174 nan 8.210 nan 0.000 0.421 545 E N 1.266 121.360 120.200 -0.178 0.000 2.476 545 E HA -0.159 4.191 4.350 -0.000 0.000 0.251 545 E C -0.379 176.137 176.600 -0.140 0.000 1.130 545 E CA 0.599 56.916 56.400 -0.139 0.000 0.736 545 E CB -2.043 27.593 29.700 -0.107 0.000 1.298 545 E HN 0.589 nan 8.360 nan 0.000 0.400 546 T N 1.173 115.631 114.554 -0.160 0.000 2.866 546 T HA 0.021 4.371 4.350 -0.000 0.000 0.293 546 T C 0.508 175.017 174.700 -0.319 0.000 1.005 546 T CA 0.346 62.274 62.100 -0.285 0.000 1.162 546 T CB 0.539 69.166 68.868 -0.401 0.000 0.968 546 T HN 0.092 nan 8.240 nan 0.000 0.530 547 K N 3.572 123.791 120.400 -0.301 0.000 2.250 547 K HA 0.328 4.648 4.320 -0.000 0.000 0.285 547 K C -0.739 175.704 176.600 -0.262 0.000 1.097 547 K CA -0.142 56.029 56.287 -0.193 0.000 0.913 547 K CB -0.159 32.266 32.500 -0.124 0.000 1.179 547 K HN 0.388 nan 8.250 nan 0.000 0.462 548 F N 1.647 121.579 119.950 -0.029 0.000 2.371 548 F HA 0.227 4.754 4.527 -0.000 0.000 0.329 548 F C 1.162 176.944 175.800 -0.031 0.000 1.107 548 F CA -0.434 57.550 58.000 -0.027 0.000 1.137 548 F CB 0.943 39.921 39.000 -0.037 0.000 1.214 548 F HN 0.384 nan 8.300 nan 0.000 0.536 549 E N 1.375 121.689 120.200 0.189 0.000 2.349 549 E HA 0.053 4.403 4.350 -0.000 0.000 0.262 549 E C 0.738 177.385 176.600 0.078 0.000 1.088 549 E CA -0.545 55.912 56.400 0.094 0.000 0.899 549 E CB 1.013 30.752 29.700 0.064 0.000 1.044 549 E HN 0.585 nan 8.360 nan 0.000 0.420 550 M N 1.766 121.387 119.600 0.036 0.000 2.159 550 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 550 M C 1.467 177.769 176.300 0.003 0.000 1.063 550 M CA 1.575 56.882 55.300 0.011 0.000 1.110 550 M CB -0.285 32.315 32.600 -0.001 0.000 1.374 550 M HN 0.569 nan 8.290 nan 0.000 0.411 551 I N -0.649 119.928 120.570 0.012 0.000 2.226 551 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 551 I C 2.379 178.495 176.117 -0.000 0.000 1.100 551 I CA 1.341 62.645 61.300 0.006 0.000 1.374 551 I CB -1.043 36.964 38.000 0.012 0.000 1.057 551 I HN 0.174 nan 8.210 nan 0.000 0.413 552 K N 0.786 121.194 120.400 0.013 0.000 2.116 552 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 552 K C 2.152 178.689 176.600 -0.105 0.000 1.052 552 K CA 1.132 57.413 56.287 -0.010 0.000 0.952 552 K CB -0.317 32.232 32.500 0.081 0.000 0.729 552 K HN 0.305 nan 8.250 nan 0.000 0.446 553 L N 0.595 121.759 121.223 -0.100 0.000 2.042 553 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 553 L C 2.409 179.210 176.870 -0.116 0.000 1.076 553 L CA 1.145 55.886 54.840 -0.165 0.000 0.749 553 L CB -0.348 41.654 42.059 -0.095 0.000 0.893 553 L HN 0.102 nan 8.230 nan 0.000 0.432 554 I N -0.350 120.182 120.570 -0.062 0.000 2.179 554 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 554 I C 2.204 178.308 176.117 -0.022 0.000 1.088 554 I CA 1.450 62.731 61.300 -0.032 0.000 1.357 554 I CB -0.296 37.695 38.000 -0.014 0.000 1.051 554 I HN 0.270 nan 8.210 nan 0.000 0.409 555 D N 1.133 121.513 120.400 -0.034 0.000 2.123 555 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 555 D C 2.140 178.417 176.300 -0.039 0.000 0.992 555 D CA 1.468 55.452 54.000 -0.027 0.000 0.833 555 D CB -0.067 40.715 40.800 -0.029 0.000 0.954 555 D HN 0.289 nan 8.370 nan 0.000 0.455 556 I N 0.241 120.756 120.570 -0.092 0.000 2.226 556 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 556 I C 2.427 178.531 176.117 -0.022 0.000 1.100 556 I CA 1.067 62.302 61.300 -0.108 0.000 1.374 556 I CB -0.309 37.547 38.000 -0.239 0.000 1.057 556 I HN 0.038 nan 8.210 nan 0.000 0.413 557 A N 0.501 123.326 122.820 0.007 0.000 1.933 557 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 557 A C 2.472 180.179 177.584 0.205 0.000 1.175 557 A CA 1.452 53.569 52.037 0.134 0.000 0.628 557 A CB -0.579 18.465 19.000 0.074 0.000 0.814 557 A HN 0.305 nan 8.150 nan 0.000 0.444 558 R N -0.580 119.980 120.500 0.099 0.000 2.092 558 R HA -0.122 4.217 4.340 -0.000 0.000 0.231 558 R C 2.312 178.629 176.300 0.029 0.000 1.119 558 R CA 1.682 57.825 56.100 0.073 0.000 0.970 558 R CB -0.234 30.091 30.300 0.042 0.000 0.864 558 R HN 0.713 nan 8.270 nan 0.000 0.440 559 Q N -1.000 118.810 119.800 0.016 0.000 2.083 559 Q HA -0.075 4.264 4.340 -0.000 0.000 0.198 559 Q C 1.941 177.916 176.000 -0.041 0.000 0.969 559 Q CA 1.873 57.673 55.803 -0.004 0.000 0.838 559 Q CB 0.085 28.823 28.738 -0.001 0.000 0.900 559 Q HN 0.324 nan 8.270 nan 0.000 0.436 560 T N 1.141 115.685 114.554 -0.017 0.000 2.684 560 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 560 T C 1.951 176.492 174.700 -0.264 0.000 1.036 560 T CA 1.370 63.434 62.100 -0.059 0.000 1.148 560 T CB -0.398 68.547 68.868 0.129 0.000 0.863 560 T HN 0.402 nan 8.240 nan 0.000 0.436 561 A N 1.206 123.873 122.820 -0.256 0.000 1.908 561 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 561 A C 2.293 179.653 177.584 -0.374 0.000 1.181 561 A CA 2.150 53.920 52.037 -0.446 0.000 0.627 561 A CB -0.856 18.054 19.000 -0.149 0.000 0.818 561 A HN 0.445 nan 8.150 nan 0.000 0.445 562 Q N -0.274 119.407 119.800 -0.200 0.000 2.096 562 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 562 Q C 1.971 177.797 176.000 -0.289 0.000 0.982 562 Q CA 2.268 57.982 55.803 -0.148 0.000 0.850 562 Q CB -0.933 27.793 28.738 -0.019 0.000 0.901 562 Q HN 0.531 nan 8.270 nan 0.000 0.422 563 G N -0.296 108.306 108.800 -0.331 0.000 2.404 563 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 563 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 563 G C 1.280 175.925 174.900 -0.425 0.000 1.174 563 G CA 0.964 45.823 45.100 -0.401 0.000 0.780 563 G HN 0.254 nan 8.290 nan 0.000 0.537 564 M N 1.096 120.302 119.600 -0.657 0.000 2.108 564 M HA -0.058 4.421 4.480 -0.000 0.000 0.261 564 M C 2.068 177.721 176.300 -1.079 0.000 1.066 564 M CA 1.452 56.113 55.300 -1.065 0.000 1.107 564 M CB -1.116 30.347 32.600 -1.895 0.000 1.356 564 M HN 0.286 nan 8.290 nan 0.000 0.406 565 D N -0.498 119.387 120.400 -0.857 0.000 2.133 565 D HA -0.248 4.392 4.640 -0.000 0.000 0.195 565 D C 1.953 178.111 176.300 -0.236 0.000 0.997 565 D CA 1.391 55.151 54.000 -0.401 0.000 0.840 565 D CB -0.234 40.449 40.800 -0.196 0.000 0.947 565 D HN 0.411 nan 8.370 nan 0.000 0.452 566 Y N 0.651 120.728 120.300 -0.371 0.000 2.163 566 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 566 Y C 2.045 177.837 175.900 -0.181 0.000 1.136 566 Y CA 1.475 59.409 58.100 -0.276 0.000 1.147 566 Y CB -0.419 37.746 38.460 -0.490 0.000 0.987 566 Y HN 0.020 nan 8.280 nan 0.000 0.509 567 L N -0.735 120.338 121.223 -0.249 0.000 2.017 567 L HA -0.288 4.051 4.340 -0.000 0.000 0.208 567 L C 2.472 179.306 176.870 -0.059 0.000 1.073 567 L CA 1.963 56.706 54.840 -0.161 0.000 0.745 567 L CB -0.936 41.131 42.059 0.014 0.000 0.894 567 L HN 0.347 nan 8.230 nan 0.000 0.432 568 H N -0.677 118.234 119.070 -0.265 0.000 2.423 568 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 568 H C 2.292 177.384 175.328 -0.394 0.000 1.075 568 H CA 0.538 56.325 56.048 -0.434 0.000 1.342 568 H CB 0.169 29.518 29.762 -0.690 0.000 1.395 568 H HN 0.409 nan 8.280 nan 0.000 0.530 569 A N 1.317 124.035 122.820 -0.170 0.000 1.969 569 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 569 A C 1.922 179.428 177.584 -0.130 0.000 1.169 569 A CA 1.117 53.070 52.037 -0.140 0.000 0.635 569 A CB -0.048 18.879 19.000 -0.121 0.000 0.810 569 A HN 0.259 nan 8.150 nan 0.000 0.445 570 K N -0.128 120.156 120.400 -0.194 0.000 2.417 570 K HA 0.194 4.513 4.320 -0.000 0.000 0.196 570 K C 0.006 176.586 176.600 -0.034 0.000 1.023 570 K CA 0.565 56.754 56.287 -0.164 0.000 1.122 570 K CB 0.167 32.479 32.500 -0.313 0.000 0.850 570 K HN 0.334 nan 8.250 nan 0.000 0.521 571 S N 0.810 116.546 115.700 0.061 0.000 3.672 571 S HA -0.144 4.325 4.470 -0.000 0.000 0.319 571 S C 0.026 174.741 174.600 0.193 0.000 1.151 571 S CA 0.442 58.766 58.200 0.206 0.000 0.911 571 S CB -1.599 61.676 63.200 0.126 0.000 0.939 571 S HN 0.344 nan 8.310 nan 0.000 0.524 572 I N 1.619 122.305 120.570 0.193 0.000 2.312 572 I HA 0.403 4.572 4.170 -0.000 0.000 0.290 572 I C 0.315 176.629 176.117 0.329 0.000 1.008 572 I CA -0.401 61.017 61.300 0.196 0.000 1.226 572 I CB 0.937 39.028 38.000 0.152 0.000 1.371 572 I HN 0.175 nan 8.210 nan 0.000 0.468 573 I N 5.677 126.393 120.570 0.243 0.000 2.325 573 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 573 I C 1.447 177.673 176.117 0.182 0.000 1.019 573 I CA -0.304 61.154 61.300 0.264 0.000 1.302 573 I CB 0.970 39.051 38.000 0.135 0.000 1.401 573 I HN 0.678 nan 8.210 nan 0.000 0.485 574 H N 7.114 126.253 119.070 0.116 0.000 2.333 574 H HA -0.014 4.542 4.556 -0.000 0.000 0.302 574 H C 1.050 176.320 175.328 -0.098 0.000 1.075 574 H CA 1.589 57.591 56.048 -0.077 0.000 1.348 574 H CB 0.415 30.076 29.762 -0.169 0.000 1.393 574 H HN 0.615 nan 8.280 nan 0.000 0.509 575 R N -0.526 120.074 120.500 0.167 0.000 3.994 575 R HA -0.190 4.150 4.340 -0.000 0.000 0.403 575 R C -0.439 175.931 176.300 0.116 0.000 1.126 575 R CA 1.180 57.310 56.100 0.050 0.000 1.143 575 R CB -1.424 28.659 30.300 -0.362 0.000 1.695 575 R HN 0.382 nan 8.270 nan 0.000 0.555 576 D N -0.430 120.131 120.400 0.269 0.000 2.969 576 D HA 0.151 4.791 4.640 -0.000 0.000 0.317 576 D C -0.609 175.727 176.300 0.059 0.000 1.650 576 D CA -0.289 53.802 54.000 0.152 0.000 0.789 576 D CB 0.428 41.233 40.800 0.007 0.000 1.277 576 D HN 0.145 nan 8.370 nan 0.000 0.463 577 L N 1.940 123.137 121.223 -0.043 0.000 2.499 577 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 577 L C -0.024 176.597 176.870 -0.416 0.000 1.195 577 L CA 0.787 55.411 54.840 -0.359 0.000 0.882 577 L CB 0.072 41.993 42.059 -0.230 0.000 1.133 577 L HN 0.172 nan 8.230 nan 0.000 0.483 578 K N 0.568 120.581 120.400 -0.646 0.000 2.615 578 K HA 0.213 4.533 4.320 -0.000 0.000 0.291 578 K C 0.252 176.454 176.600 -0.664 0.000 1.017 578 K CA -0.307 55.213 56.287 -1.278 0.000 0.882 578 K CB 1.045 32.371 32.500 -1.956 0.000 1.522 578 K HN 0.354 nan 8.250 nan 0.000 0.412 579 S N -0.258 115.205 115.700 -0.395 0.000 2.507 579 S HA -0.107 4.362 4.470 -0.000 0.000 0.235 579 S C 0.992 175.510 174.600 -0.136 0.000 0.988 579 S CA 0.713 58.888 58.200 -0.042 0.000 0.944 579 S CB -0.547 62.851 63.200 0.330 0.000 0.762 579 S HN 0.550 nan 8.310 nan 0.000 0.526 580 N N 2.683 121.182 118.700 -0.334 0.000 2.309 580 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 580 N C 0.420 175.607 175.510 -0.538 0.000 1.018 580 N CA 0.899 53.725 53.050 -0.374 0.000 0.876 580 N CB -0.340 37.861 38.487 -0.476 0.000 0.972 580 N HN 0.465 nan 8.380 nan 0.000 0.434 581 N N 0.243 118.627 118.700 -0.526 0.000 2.203 581 N HA 0.213 4.953 4.740 -0.000 0.000 0.207 581 N C -0.336 174.866 175.510 -0.514 0.000 1.130 581 N CA 0.023 52.783 53.050 -0.483 0.000 0.861 581 N CB 0.993 39.356 38.487 -0.206 0.000 1.005 581 N HN 0.204 nan 8.380 nan 0.000 0.507 582 I N 1.274 121.509 120.570 -0.559 0.000 2.330 582 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 582 I C -0.633 175.242 176.117 -0.402 0.000 1.025 582 I CA -0.527 60.576 61.300 -0.328 0.000 1.197 582 I CB 0.246 38.137 38.000 -0.182 0.000 1.358 582 I HN -0.214 nan 8.210 nan 0.000 0.467 583 F N 6.129 126.061 119.950 -0.031 0.000 2.425 583 F HA 0.526 5.053 4.527 -0.000 0.000 0.331 583 F C 0.032 175.811 175.800 -0.035 0.000 1.085 583 F CA -0.739 57.241 58.000 -0.034 0.000 1.028 583 F CB 1.227 40.192 39.000 -0.058 0.000 1.177 583 F HN 0.160 nan 8.300 nan 0.000 0.487 584 L N 2.999 124.308 121.223 0.143 0.000 2.295 584 L HA 0.283 4.623 4.340 -0.000 0.000 0.281 584 L C -0.216 176.720 176.870 0.109 0.000 1.018 584 L CA -0.420 54.454 54.840 0.056 0.000 0.841 584 L CB 0.695 42.702 42.059 -0.087 0.000 1.218 584 L HN 0.645 nan 8.230 nan 0.000 0.424 585 H N 6.049 125.122 119.070 0.006 0.000 2.864 585 H HA 0.039 4.595 4.556 -0.000 0.000 0.281 585 H C -0.193 175.143 175.328 0.013 0.000 1.093 585 H CA -0.228 55.818 56.048 -0.004 0.000 1.453 585 H CB 0.706 30.467 29.762 -0.001 0.000 1.462 585 H HN 0.632 nan 8.280 nan 0.000 0.480 586 E N 4.359 124.457 120.200 -0.170 0.000 2.440 586 E HA -0.273 4.077 4.350 -0.000 0.000 0.246 586 E C 0.201 176.768 176.600 -0.055 0.000 1.165 586 E CA 1.213 57.521 56.400 -0.153 0.000 0.726 586 E CB -1.311 28.210 29.700 -0.298 0.000 1.271 586 E HN 0.956 nan 8.360 nan 0.000 0.397 587 D N -2.323 118.077 120.400 0.000 0.000 2.614 587 D HA -0.247 4.392 4.640 -0.000 0.000 0.182 587 D C 1.195 177.506 176.300 0.018 0.000 1.067 587 D CA 1.754 55.771 54.000 0.029 0.000 1.053 587 D CB -0.943 39.903 40.800 0.077 0.000 1.117 587 D HN 0.413 nan 8.370 nan 0.000 0.438 588 L N -2.431 118.787 121.223 -0.008 0.000 2.731 588 L HA 0.437 4.777 4.340 -0.000 0.000 0.240 588 L C 0.021 176.890 176.870 -0.001 0.000 1.120 588 L CA 0.817 55.654 54.840 -0.005 0.000 0.913 588 L CB -0.613 41.440 42.059 -0.010 0.000 1.213 588 L HN -0.053 nan 8.230 nan 0.000 0.515 589 T N 0.864 115.429 114.554 0.019 0.000 2.893 589 T HA 0.639 4.988 4.350 -0.000 0.000 0.293 589 T C -0.417 174.323 174.700 0.066 0.000 1.027 589 T CA -0.394 61.740 62.100 0.056 0.000 0.988 589 T CB 2.899 71.839 68.868 0.120 0.000 1.043 589 T HN -0.124 nan 8.240 nan 0.000 0.461 590 V N 4.219 124.159 119.914 0.043 0.000 2.350 590 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 590 V C -0.173 175.960 176.094 0.065 0.000 1.028 590 V CA -0.714 61.608 62.300 0.037 0.000 0.860 590 V CB 1.018 32.839 31.823 -0.003 0.000 0.990 590 V HN 0.646 nan 8.190 nan 0.000 0.453 591 K N 5.869 126.333 120.400 0.106 0.000 2.339 591 K HA 0.544 4.864 4.320 -0.000 0.000 0.264 591 K C -0.589 176.133 176.600 0.203 0.000 0.986 591 K CA -0.455 55.909 56.287 0.128 0.000 0.866 591 K CB 2.389 34.944 32.500 0.091 0.000 1.103 591 K HN 0.526 nan 8.250 nan 0.000 0.441 592 I N 2.265 122.929 120.570 0.157 0.000 2.452 592 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 592 I C 1.004 177.325 176.117 0.340 0.000 1.079 592 I CA 0.174 61.566 61.300 0.153 0.000 1.387 592 I CB 0.862 38.883 38.000 0.034 0.000 1.404 592 I HN 0.591 nan 8.210 nan 0.000 0.522 593 G N 3.464 112.510 108.800 0.410 0.000 2.788 593 G HA2 0.386 4.346 3.960 -0.000 0.000 0.293 593 G HA3 0.386 4.346 3.960 -0.000 0.000 0.293 593 G C -0.907 174.212 174.900 0.366 0.000 1.305 593 G CA -0.336 45.067 45.100 0.505 0.000 1.005 593 G HN 0.617 nan 8.290 nan 0.000 0.496 594 D N -1.605 118.996 120.400 0.335 0.000 4.621 594 D HA -0.174 4.466 4.640 -0.000 0.000 0.241 594 D C -0.490 175.767 176.300 -0.072 0.000 1.065 594 D CA 0.347 54.447 54.000 0.167 0.000 1.247 594 D CB -0.771 40.098 40.800 0.116 0.000 0.793 594 D HN 0.219 nan 8.370 nan 0.000 0.391 595 F N 1.249 121.127 119.950 -0.120 0.000 2.684 595 F HA 0.341 4.868 4.527 -0.000 0.000 0.298 595 F C 2.177 177.860 175.800 -0.195 0.000 1.120 595 F CA 0.165 58.011 58.000 -0.256 0.000 1.332 595 F CB 0.583 39.461 39.000 -0.202 0.000 0.986 595 F HN 0.401 nan 8.300 nan 0.000 0.524 596 G N 0.480 109.269 108.800 -0.018 0.000 2.505 596 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 596 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 596 G C 1.402 176.335 174.900 0.054 0.000 1.145 596 G CA 0.908 46.038 45.100 0.049 0.000 0.761 596 G HN 0.412 nan 8.290 nan 0.000 0.571 597 L N 0.588 121.750 121.223 -0.103 0.000 2.700 597 L HA 0.470 4.810 4.340 -0.000 0.000 0.234 597 L C 1.354 178.124 176.870 -0.166 0.000 1.156 597 L CA -0.493 54.284 54.840 -0.104 0.000 0.946 597 L CB 0.239 42.199 42.059 -0.165 0.000 1.216 597 L HN 0.204 nan 8.230 nan 0.000 0.493 598 A N 0.227 122.953 122.820 -0.156 0.000 2.386 598 A HA 0.623 4.942 4.320 -0.000 0.000 0.248 598 A C 0.197 177.747 177.584 -0.056 0.000 1.082 598 A CA 0.258 52.228 52.037 -0.113 0.000 0.789 598 A CB 0.289 19.294 19.000 0.008 0.000 1.025 598 A HN 0.205 nan 8.150 nan 0.000 0.490 599 T N -0.001 114.532 114.554 -0.036 0.000 2.883 599 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 599 T C -0.372 174.327 174.700 -0.001 0.000 1.117 599 T CA -0.477 61.603 62.100 -0.033 0.000 1.006 599 T CB 1.524 70.356 68.868 -0.060 0.000 1.191 599 T HN 0.579 nan 8.240 nan 0.000 0.508 614 S N -1.372 114.386 115.700 0.098 0.000 2.690 614 S HA 0.830 5.299 4.470 -0.000 0.000 0.285 614 S C 0.019 174.646 174.600 0.045 0.000 1.135 614 S CA 0.286 58.531 58.200 0.074 0.000 1.020 614 S CB 1.258 64.494 63.200 0.060 0.000 1.159 614 S HN 0.961 nan 8.310 nan 0.000 0.534 615 G N 0.593 109.416 108.800 0.038 0.000 2.470 615 G HA2 0.204 4.164 3.960 -0.000 0.000 0.145 615 G HA3 0.204 4.164 3.960 -0.000 0.000 0.145 615 G C -1.146 173.785 174.900 0.052 0.000 1.223 615 G CA 0.035 45.145 45.100 0.017 0.000 1.058 615 G HN 1.471 nan 8.290 nan 0.000 0.469 616 S N 0.119 115.869 115.700 0.083 0.000 2.472 616 S HA 0.611 5.080 4.470 -0.000 0.000 0.303 616 S C 1.034 175.790 174.600 0.259 0.000 1.099 616 S CA -0.050 58.247 58.200 0.162 0.000 1.077 616 S CB 1.569 64.874 63.200 0.174 0.000 1.031 616 S HN 1.456 nan 8.310 nan 0.000 0.487 617 I N -0.542 120.166 120.570 0.230 0.000 3.645 617 I HA 0.254 4.424 4.170 -0.000 0.000 0.300 617 I C 1.110 177.344 176.117 0.196 0.000 1.260 617 I CA 0.150 61.559 61.300 0.182 0.000 1.365 617 I CB -0.240 37.816 38.000 0.094 0.000 1.077 617 I HN 0.452 nan 8.210 nan 0.000 0.439 618 L N 0.354 121.680 121.223 0.173 0.000 2.362 618 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 618 L C 1.639 178.370 176.870 -0.232 0.000 1.134 618 L CA 1.466 56.232 54.840 -0.122 0.000 0.807 618 L CB -0.810 40.911 42.059 -0.563 0.000 0.927 618 L HN 0.508 nan 8.230 nan 0.000 0.447 619 W N -2.272 119.127 121.300 0.166 0.000 3.127 619 W HA 0.280 4.940 4.660 -0.000 0.000 0.344 619 W C 0.455 177.157 176.519 0.305 0.000 1.151 619 W CA -0.529 56.939 57.345 0.205 0.000 1.765 619 W CB 0.011 29.553 29.460 0.137 0.000 1.085 619 W HN 0.047 nan 8.180 nan 0.000 0.596 620 M N 0.934 120.761 119.600 0.379 0.000 2.200 620 M HA 0.324 4.804 4.480 -0.000 0.000 0.355 620 M C 0.693 176.915 176.300 -0.130 0.000 1.283 620 M CA -0.056 55.346 55.300 0.169 0.000 1.124 620 M CB 1.070 33.724 32.600 0.089 0.000 1.625 620 M HN -0.232 nan 8.290 nan 0.000 0.463 621 A N 5.507 128.093 122.820 -0.390 0.000 2.425 621 A HA 0.299 4.619 4.320 -0.000 0.000 0.242 621 A C -1.812 175.438 177.584 -0.557 0.000 1.077 621 A CA -1.280 50.177 52.037 -0.967 0.000 0.781 621 A CB -0.335 18.312 19.000 -0.589 0.000 1.020 621 A HN 0.624 nan 8.150 nan 0.000 0.494 622 P HA -0.229 nan 4.420 nan 0.000 0.216 622 P C 0.890 178.035 177.300 -0.259 0.000 1.157 622 P CA 2.089 64.996 63.100 -0.321 0.000 0.880 622 P CB 0.017 31.554 31.700 -0.271 0.000 0.791 623 E N -0.846 119.203 120.200 -0.252 0.000 2.118 623 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 623 E C 1.853 178.314 176.600 -0.232 0.000 0.992 623 E CA 1.184 57.460 56.400 -0.207 0.000 0.804 623 E CB -1.020 28.571 29.700 -0.181 0.000 0.741 623 E HN 0.115 nan 8.360 nan 0.000 0.458 624 V N 0.902 120.643 119.914 -0.289 0.000 2.407 624 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 624 V C 2.227 178.188 176.094 -0.222 0.000 1.041 624 V CA 1.202 63.291 62.300 -0.351 0.000 1.040 624 V CB -0.254 31.308 31.823 -0.434 0.000 0.671 624 V HN 0.226 nan 8.190 nan 0.000 0.455 625 I N 0.572 121.031 120.570 -0.185 0.000 2.830 625 I HA -0.068 4.102 4.170 -0.000 0.000 0.263 625 I C 1.176 177.231 176.117 -0.103 0.000 1.230 625 I CA 0.604 61.830 61.300 -0.123 0.000 1.480 625 I CB 0.092 38.018 38.000 -0.123 0.000 1.095 625 I HN 0.352 nan 8.210 nan 0.000 0.455 626 R N 0.723 121.149 120.500 -0.124 0.000 2.352 626 R HA 0.372 4.712 4.340 -0.000 0.000 0.304 626 R C -0.744 175.502 176.300 -0.090 0.000 1.104 626 R CA -0.713 55.331 56.100 -0.093 0.000 0.991 626 R CB 0.500 30.736 30.300 -0.107 0.000 1.140 626 R HN -0.064 nan 8.270 nan 0.000 0.540 627 M N 4.109 123.669 119.600 -0.066 0.000 2.612 627 M HA 0.019 4.499 4.480 -0.000 0.000 0.336 627 M C -0.789 175.479 176.300 -0.053 0.000 1.699 627 M CA 0.901 56.164 55.300 -0.062 0.000 1.284 627 M CB -0.508 32.074 32.600 -0.030 0.000 1.957 627 M HN 0.772 nan 8.290 nan 0.000 0.456 628 Q N 1.410 121.169 119.800 -0.069 0.000 2.616 628 Q HA 0.368 4.707 4.340 -0.000 0.000 0.254 628 Q C -0.962 174.998 176.000 -0.067 0.000 0.975 628 Q CA -0.947 54.823 55.803 -0.055 0.000 0.976 628 Q CB 0.646 29.356 28.738 -0.047 0.000 1.594 628 Q HN 0.540 nan 8.270 nan 0.000 0.425 629 D N 1.260 121.628 120.400 -0.053 0.000 2.149 629 D HA 0.171 4.811 4.640 -0.000 0.000 0.291 629 D C 0.687 176.972 176.300 -0.024 0.000 1.134 629 D CA -0.117 53.862 54.000 -0.035 0.000 1.056 629 D CB 0.401 41.183 40.800 -0.030 0.000 1.151 629 D HN 0.473 nan 8.370 nan 0.000 0.479 630 K N -0.738 119.654 120.400 -0.013 0.000 2.002 630 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 630 K C 0.361 176.971 176.600 0.015 0.000 1.048 630 K CA 0.970 57.258 56.287 0.002 0.000 0.930 630 K CB -0.338 32.163 32.500 0.001 0.000 0.714 630 K HN 0.306 nan 8.250 nan 0.000 0.438 631 N N 0.614 119.317 118.700 0.004 0.000 2.816 631 N HA 0.118 4.858 4.740 -0.000 0.000 0.236 631 N C -2.145 173.358 175.510 -0.012 0.000 1.076 631 N CA -1.249 51.816 53.050 0.024 0.000 0.902 631 N CB 1.203 39.698 38.487 0.014 0.000 1.149 631 N HN 0.015 nan 8.380 nan 0.000 0.506 632 P HA -0.046 nan 4.420 nan 0.000 0.230 632 P C -0.432 176.759 177.300 -0.182 0.000 1.168 632 P CA 0.485 63.489 63.100 -0.159 0.000 0.793 632 P CB 0.230 31.769 31.700 -0.268 0.000 0.851 633 Y N 1.477 121.761 120.300 -0.027 0.000 2.377 633 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 633 Y C 1.478 177.346 175.900 -0.053 0.000 1.108 633 Y CA 0.388 58.480 58.100 -0.014 0.000 1.308 633 Y CB 0.665 39.126 38.460 0.002 0.000 1.216 633 Y HN 0.042 nan 8.280 nan 0.000 0.518 634 S N 1.306 117.075 115.700 0.115 0.000 2.672 634 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 634 S C 0.239 174.869 174.600 0.050 0.000 1.171 634 S CA -1.032 57.141 58.200 -0.045 0.000 0.817 634 S CB 0.304 63.465 63.200 -0.065 0.000 1.150 634 S HN 0.570 nan 8.310 nan 0.000 0.478 635 F N 1.003 120.903 119.950 -0.083 0.000 2.154 635 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 635 F C 2.753 178.641 175.800 0.146 0.000 1.087 635 F CA 1.503 59.391 58.000 -0.186 0.000 1.274 635 F CB -0.249 38.600 39.000 -0.251 0.000 1.009 635 F HN 0.546 nan 8.300 nan 0.000 0.485 636 Q N 0.181 120.143 119.800 0.270 0.000 2.123 636 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 636 Q C 2.395 178.533 176.000 0.230 0.000 0.966 636 Q CA 1.696 57.623 55.803 0.206 0.000 0.845 636 Q CB -0.392 28.419 28.738 0.121 0.000 0.907 636 Q HN 0.391 nan 8.270 nan 0.000 0.439 637 S N 0.494 116.314 115.700 0.200 0.000 2.400 637 S HA -0.210 4.259 4.470 -0.000 0.000 0.232 637 S C 1.207 176.007 174.600 0.332 0.000 1.025 637 S CA 1.560 59.883 58.200 0.204 0.000 0.993 637 S CB -0.252 63.042 63.200 0.156 0.000 0.808 637 S HN 0.234 nan 8.310 nan 0.000 0.478 638 D N 1.079 121.723 120.400 0.407 0.000 2.194 638 D HA 0.076 4.716 4.640 -0.000 0.000 0.204 638 D C 2.050 178.643 176.300 0.489 0.000 0.964 638 D CA 0.675 54.960 54.000 0.476 0.000 0.846 638 D CB -0.404 40.779 40.800 0.638 0.000 0.962 638 D HN 0.336 nan 8.370 nan 0.000 0.490 639 V N 0.505 120.662 119.914 0.405 0.000 2.407 639 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 639 V C 2.091 178.348 176.094 0.273 0.000 1.055 639 V CA 1.300 63.719 62.300 0.198 0.000 1.049 639 V CB -0.581 31.227 31.823 -0.025 0.000 0.662 639 V HN 0.223 nan 8.190 nan 0.000 0.455 640 Y N 1.256 121.659 120.300 0.170 0.000 2.145 640 Y HA -0.220 4.329 4.550 -0.000 0.000 0.286 640 Y C 2.424 178.440 175.900 0.193 0.000 1.145 640 Y CA 1.651 59.832 58.100 0.135 0.000 1.148 640 Y CB -0.464 38.054 38.460 0.097 0.000 0.981 640 Y HN 0.164 nan 8.280 nan 0.000 0.507 641 A N 0.080 123.174 122.820 0.457 0.000 1.892 641 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 641 A C 2.151 179.971 177.584 0.394 0.000 1.188 641 A CA 1.857 54.168 52.037 0.456 0.000 0.631 641 A CB -1.612 17.627 19.000 0.399 0.000 0.822 641 A HN 0.652 nan 8.150 nan 0.000 0.447 642 F N 1.317 121.392 119.950 0.209 0.000 2.161 642 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 642 F C 2.274 178.125 175.800 0.084 0.000 1.089 642 F CA 1.252 59.355 58.000 0.173 0.000 1.282 642 F CB -0.806 38.360 39.000 0.278 0.000 1.010 642 F HN 0.188 nan 8.300 nan 0.000 0.485 643 G N 0.941 109.688 108.800 -0.088 0.000 2.442 643 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 643 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 643 G C 1.658 176.394 174.900 -0.274 0.000 1.141 643 G CA 1.117 46.048 45.100 -0.282 0.000 0.763 643 G HN 0.378 nan 8.290 nan 0.000 0.554 644 I N 1.469 121.914 120.570 -0.208 0.000 2.406 644 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 644 I C 3.097 179.242 176.117 0.046 0.000 1.122 644 I CA 1.096 62.290 61.300 -0.176 0.000 1.431 644 I CB -1.007 36.780 38.000 -0.354 0.000 1.087 644 I HN 0.221 nan 8.210 nan 0.000 0.424 645 V N -1.012 119.007 119.914 0.176 0.000 2.626 645 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 645 V C 2.336 178.398 176.094 -0.054 0.000 1.067 645 V CA 1.121 63.528 62.300 0.177 0.000 1.081 645 V CB -0.848 31.091 31.823 0.193 0.000 0.686 645 V HN 0.259 nan 8.190 nan 0.000 0.468 646 L N -0.954 120.107 121.223 -0.270 0.000 2.017 646 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 646 L C 2.660 179.447 176.870 -0.138 0.000 1.073 646 L CA 2.649 57.301 54.840 -0.312 0.000 0.745 646 L CB -0.641 41.135 42.059 -0.473 0.000 0.894 646 L HN 0.493 nan 8.230 nan 0.000 0.432 647 Y N 0.931 121.104 120.300 -0.211 0.000 2.224 647 Y HA -0.281 4.269 4.550 -0.000 0.000 0.289 647 Y C 2.445 178.276 175.900 -0.115 0.000 1.146 647 Y CA 1.798 59.793 58.100 -0.175 0.000 1.182 647 Y CB -0.059 38.265 38.460 -0.226 0.000 0.983 647 Y HN 0.220 nan 8.280 nan 0.000 0.524 648 E N 0.093 120.316 120.200 0.038 0.000 2.077 648 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 648 E C 2.185 178.737 176.600 -0.079 0.000 0.989 648 E CA 1.545 57.971 56.400 0.044 0.000 0.800 648 E CB -0.283 29.561 29.700 0.239 0.000 0.746 648 E HN 0.503 nan 8.360 nan 0.000 0.452 649 L N 0.206 121.374 121.223 -0.093 0.000 2.056 649 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 649 L C 2.293 179.081 176.870 -0.137 0.000 1.078 649 L CA 0.674 55.442 54.840 -0.120 0.000 0.749 649 L CB -0.166 41.815 42.059 -0.131 0.000 0.901 649 L HN 0.216 nan 8.230 nan 0.000 0.433 650 M N -1.051 118.441 119.600 -0.180 0.000 2.556 650 M HA 0.032 4.512 4.480 -0.000 0.000 0.245 650 M C 1.678 177.833 176.300 -0.242 0.000 1.128 650 M CA 0.957 56.147 55.300 -0.184 0.000 1.069 650 M CB -0.851 31.646 32.600 -0.170 0.000 1.469 650 M HN 0.364 nan 8.290 nan 0.000 0.494 651 T N -5.187 109.172 114.554 -0.326 0.000 3.058 651 T HA 0.349 4.698 4.350 -0.000 0.000 0.278 651 T C 1.362 175.938 174.700 -0.208 0.000 0.974 651 T CA 0.539 62.434 62.100 -0.342 0.000 0.893 651 T CB 0.161 68.634 68.868 -0.659 0.000 1.138 651 T HN 0.440 nan 8.240 nan 0.000 0.529 652 G N 1.417 110.124 108.800 -0.155 0.000 2.244 652 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.274 652 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.274 652 G C -0.189 174.680 174.900 -0.051 0.000 1.002 652 G CA 0.776 45.810 45.100 -0.110 0.000 0.740 652 G HN 0.729 nan 8.290 nan 0.000 0.516 653 Q N -1.380 118.421 119.800 0.002 0.000 2.389 653 Q HA 0.587 4.927 4.340 -0.000 0.000 0.277 653 Q C 0.045 176.162 176.000 0.195 0.000 1.082 653 Q CA -1.000 54.878 55.803 0.125 0.000 0.810 653 Q CB 1.970 30.706 28.738 -0.004 0.000 1.374 653 Q HN 0.229 nan 8.270 nan 0.000 0.422 654 L N 3.586 124.854 121.223 0.076 0.000 2.439 654 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 654 L C -1.899 174.940 176.870 -0.051 0.000 1.179 654 L CA -1.456 53.322 54.840 -0.104 0.000 0.828 654 L CB 0.311 42.202 42.059 -0.281 0.000 1.106 654 L HN 0.347 nan 8.230 nan 0.000 0.467 655 P HA -0.013 nan 4.420 nan 0.000 0.272 655 P C -0.947 175.967 177.300 -0.643 0.000 1.223 655 P CA -0.044 62.601 63.100 -0.758 0.000 0.784 655 P CB 0.247 31.079 31.700 -1.447 0.000 0.923 656 Y N -0.889 119.350 120.300 -0.101 0.000 3.491 656 Y HA -0.253 4.297 4.550 -0.000 0.000 0.215 656 Y C 1.683 177.562 175.900 -0.034 0.000 1.219 656 Y CA 0.726 58.788 58.100 -0.063 0.000 1.485 656 Y CB -3.353 35.060 38.460 -0.079 0.000 1.450 656 Y HN 0.426 nan 8.280 nan 0.000 0.603 657 S N -0.163 115.561 115.700 0.041 0.000 2.419 657 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 657 S C 1.409 176.038 174.600 0.048 0.000 1.016 657 S CA 1.156 59.376 58.200 0.033 0.000 0.974 657 S CB -0.550 62.660 63.200 0.017 0.000 0.786 657 S HN 0.849 nan 8.310 nan 0.000 0.492 658 N N 0.606 119.341 118.700 0.059 0.000 2.398 658 N HA 0.199 4.939 4.740 -0.000 0.000 0.188 658 N C -0.018 175.524 175.510 0.053 0.000 1.122 658 N CA -0.080 52.999 53.050 0.050 0.000 0.866 658 N CB -0.216 38.298 38.487 0.045 0.000 0.970 658 N HN 0.422 nan 8.380 nan 0.000 0.462 659 I N 1.702 122.313 120.570 0.069 0.000 2.355 659 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 659 I C 0.692 176.837 176.117 0.048 0.000 0.999 659 I CA -0.863 60.469 61.300 0.055 0.000 1.163 659 I CB 1.389 39.421 38.000 0.053 0.000 1.316 659 I HN 0.253 nan 8.210 nan 0.000 0.454 660 N N 4.201 122.922 118.700 0.036 0.000 2.422 660 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 660 N C 0.352 175.880 175.510 0.030 0.000 1.080 660 N CA -0.011 53.059 53.050 0.033 0.000 0.893 660 N CB 0.305 38.809 38.487 0.028 0.000 0.973 660 N HN 0.500 nan 8.380 nan 0.000 0.456 661 N N 1.622 120.337 118.700 0.025 0.000 2.426 661 N HA 0.102 4.842 4.740 -0.000 0.000 0.275 661 N C 0.437 175.959 175.510 0.018 0.000 1.019 661 N CA -0.265 52.798 53.050 0.021 0.000 0.941 661 N CB 1.967 40.464 38.487 0.017 0.000 1.123 661 N HN 0.146 nan 8.380 nan 0.000 0.486 662 R N 2.813 123.326 120.500 0.021 0.000 2.057 662 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 662 R C 0.421 176.731 176.300 0.017 0.000 1.136 662 R CA 1.740 57.852 56.100 0.021 0.000 0.952 662 R CB 0.123 30.441 30.300 0.029 0.000 0.848 662 R HN 0.594 nan 8.270 nan 0.000 0.430 663 D N 0.204 120.617 120.400 0.021 0.000 2.149 663 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 663 D C 2.006 178.342 176.300 0.060 0.000 0.990 663 D CA 0.867 54.885 54.000 0.030 0.000 0.839 663 D CB -0.040 40.767 40.800 0.013 0.000 0.948 663 D HN 0.140 nan 8.370 nan 0.000 0.460 664 Q N 0.277 120.107 119.800 0.051 0.000 2.020 664 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 664 Q C 2.492 178.522 176.000 0.049 0.000 0.982 664 Q CA 0.900 56.757 55.803 0.089 0.000 0.838 664 Q CB -0.471 28.302 28.738 0.057 0.000 0.899 664 Q HN 0.436 nan 8.270 nan 0.000 0.423 665 I N 0.397 120.945 120.570 -0.036 0.000 2.194 665 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 665 I C 2.258 178.282 176.117 -0.156 0.000 1.093 665 I CA 1.016 62.215 61.300 -0.168 0.000 1.355 665 I CB -0.332 37.563 38.000 -0.176 0.000 1.046 665 I HN 0.145 nan 8.210 nan 0.000 0.413 666 I N -0.103 120.437 120.570 -0.050 0.000 2.113 666 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 666 I C 2.485 178.595 176.117 -0.012 0.000 1.070 666 I CA 1.572 62.855 61.300 -0.029 0.000 1.332 666 I CB -0.462 37.549 38.000 0.019 0.000 1.044 666 I HN 0.135 nan 8.210 nan 0.000 0.402 667 F N 0.947 120.848 119.950 -0.082 0.000 2.126 667 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 667 F C 2.386 178.129 175.800 -0.095 0.000 1.096 667 F CA 1.759 59.716 58.000 -0.071 0.000 1.255 667 F CB -0.254 38.728 39.000 -0.031 0.000 0.997 667 F HN -0.049 nan 8.300 nan 0.000 0.479 668 M N -0.875 118.589 119.600 -0.226 0.000 2.160 668 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 668 M C 2.037 178.124 176.300 -0.355 0.000 1.073 668 M CA 1.260 56.379 55.300 -0.302 0.000 1.142 668 M CB -0.226 32.328 32.600 -0.077 0.000 1.358 668 M HN 0.010 nan 8.290 nan 0.000 0.422 669 V N -0.023 119.707 119.914 -0.307 0.000 2.392 669 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 669 V C 2.396 178.314 176.094 -0.294 0.000 1.059 669 V CA 2.059 64.193 62.300 -0.277 0.000 1.051 669 V CB -1.664 30.004 31.823 -0.257 0.000 0.658 669 V HN 0.688 nan 8.190 nan 0.000 0.455 670 G N 0.381 108.991 108.800 -0.317 0.000 2.453 670 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.215 670 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.215 670 G C 1.594 176.248 174.900 -0.409 0.000 1.201 670 G CA 0.472 45.386 45.100 -0.311 0.000 0.784 670 G HN 0.390 nan 8.290 nan 0.000 0.545 671 R N 0.559 120.670 120.500 -0.649 0.000 2.235 671 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 671 R C 1.710 177.524 176.300 -0.809 0.000 1.059 671 R CA 0.756 56.371 56.100 -0.809 0.000 0.997 671 R CB -0.634 28.922 30.300 -1.241 0.000 0.884 671 R HN 0.641 nan 8.270 nan 0.000 0.462 672 G N 0.301 108.719 108.800 -0.636 0.000 2.141 672 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.195 672 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.195 672 G C 0.348 175.109 174.900 -0.231 0.000 1.012 672 G CA -0.060 44.821 45.100 -0.366 0.000 0.696 672 G HN 0.473 nan 8.290 nan 0.000 0.508 673 Y N -0.932 119.264 120.300 -0.174 0.000 2.500 673 Y HA 0.503 5.053 4.550 -0.000 0.000 0.270 673 Y C 1.471 177.310 175.900 -0.101 0.000 1.134 673 Y CA -0.129 57.893 58.100 -0.131 0.000 1.293 673 Y CB 0.739 39.108 38.460 -0.152 0.000 1.063 673 Y HN 0.279 nan 8.280 nan 0.000 0.534 674 L N 1.088 122.310 121.223 -0.001 0.000 2.410 674 L HA 0.488 4.827 4.340 -0.000 0.000 0.270 674 L C -0.982 175.894 176.870 0.010 0.000 0.983 674 L CA -0.518 54.307 54.840 -0.024 0.000 0.822 674 L CB 1.831 43.791 42.059 -0.165 0.000 1.285 674 L HN -0.063 nan 8.230 nan 0.000 0.409 675 S N 3.064 118.826 115.700 0.103 0.000 2.536 675 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 675 S C -2.869 171.800 174.600 0.116 0.000 1.134 675 S CA -1.316 56.970 58.200 0.143 0.000 0.897 675 S CB 1.584 64.825 63.200 0.067 0.000 1.094 675 S HN 0.374 nan 8.310 nan 0.000 0.473 676 P HA 0.093 nan 4.420 nan 0.000 0.263 676 P C -0.770 176.418 177.300 -0.186 0.000 1.168 676 P CA 0.275 63.126 63.100 -0.415 0.000 0.759 676 P CB 0.185 31.376 31.700 -0.850 0.000 0.782 677 D N 2.701 123.048 120.400 -0.089 0.000 2.383 677 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 677 D C 0.923 177.326 176.300 0.171 0.000 1.263 677 D CA 0.130 54.165 54.000 0.058 0.000 0.936 677 D CB 0.001 40.845 40.800 0.073 0.000 1.053 677 D HN 0.231 nan 8.370 nan 0.000 0.507 678 L N 2.361 123.649 121.223 0.109 0.000 2.362 678 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 678 L C 2.259 179.164 176.870 0.057 0.000 1.134 678 L CA 0.785 55.693 54.840 0.114 0.000 0.807 678 L CB -0.345 41.746 42.059 0.052 0.000 0.927 678 L HN 0.353 nan 8.230 nan 0.000 0.447 679 S N -1.035 114.690 115.700 0.042 0.000 2.603 679 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 679 S C 1.560 176.161 174.600 0.002 0.000 0.972 679 S CA 0.345 58.554 58.200 0.016 0.000 0.935 679 S CB -0.255 62.954 63.200 0.015 0.000 0.769 679 S HN 0.417 nan 8.310 nan 0.000 0.536 680 K N 1.319 121.722 120.400 0.005 0.000 2.393 680 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 680 K C 0.479 177.012 176.600 -0.112 0.000 1.026 680 K CA 0.216 56.477 56.287 -0.043 0.000 1.064 680 K CB 0.379 32.862 32.500 -0.027 0.000 0.833 680 K HN 0.539 nan 8.250 nan 0.000 0.521 681 V N 1.630 121.479 119.914 -0.110 0.000 2.655 681 V HA 0.063 4.182 4.120 -0.000 0.000 0.300 681 V C 0.253 176.291 176.094 -0.093 0.000 1.044 681 V CA -0.952 61.267 62.300 -0.135 0.000 1.095 681 V CB 0.195 31.955 31.823 -0.105 0.000 0.952 681 V HN 0.263 nan 8.190 nan 0.000 0.485 682 R N 3.436 123.877 120.500 -0.097 0.000 2.623 682 R HA 0.190 4.530 4.340 -0.000 0.000 0.271 682 R C 1.470 177.740 176.300 -0.050 0.000 1.043 682 R CA 0.324 56.384 56.100 -0.067 0.000 1.083 682 R CB 0.234 30.497 30.300 -0.063 0.000 0.974 682 R HN 0.974 nan 8.270 nan 0.000 0.436 683 S N 2.133 117.810 115.700 -0.038 0.000 2.387 683 S HA -0.308 4.162 4.470 -0.000 0.000 0.230 683 S C 1.380 175.965 174.600 -0.026 0.000 1.035 683 S CA 1.662 59.845 58.200 -0.029 0.000 1.014 683 S CB -0.818 62.368 63.200 -0.023 0.000 0.836 683 S HN 0.927 nan 8.310 nan 0.000 0.466 684 N N 0.110 118.795 118.700 -0.026 0.000 2.467 684 N HA 0.022 4.761 4.740 -0.000 0.000 0.184 684 N C 0.659 176.155 175.510 -0.024 0.000 1.106 684 N CA 0.269 53.306 53.050 -0.021 0.000 0.892 684 N CB -0.421 38.055 38.487 -0.017 0.000 0.969 684 N HN 0.457 nan 8.380 nan 0.000 0.454 685 C N 2.397 121.677 119.300 -0.032 0.000 2.648 685 C HA 0.264 4.724 4.460 -0.000 0.000 0.415 685 C C -1.994 172.979 174.990 -0.027 0.000 1.366 685 C CA -1.819 57.177 59.018 -0.036 0.000 1.756 685 C CB -0.406 27.303 27.740 -0.052 0.000 2.549 685 C HN 0.377 nan 8.230 nan 0.000 0.597 686 P HA 0.173 nan 4.420 nan 0.000 0.271 686 P C 0.429 177.719 177.300 -0.016 0.000 1.216 686 P CA 0.089 63.180 63.100 -0.015 0.000 0.771 686 P CB 0.472 32.165 31.700 -0.011 0.000 0.864 687 K N 2.353 122.746 120.400 -0.012 0.000 2.127 687 K HA -0.236 4.083 4.320 -0.000 0.000 0.208 687 K C 1.855 178.450 176.600 -0.009 0.000 1.047 687 K CA 1.963 58.244 56.287 -0.011 0.000 0.927 687 K CB -0.464 32.032 32.500 -0.007 0.000 0.716 687 K HN 0.500 nan 8.250 nan 0.000 0.450 688 A N 0.727 123.544 122.820 -0.006 0.000 1.969 688 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 688 A C 2.043 179.626 177.584 -0.003 0.000 1.169 688 A CA 1.416 53.453 52.037 -0.001 0.000 0.635 688 A CB -0.320 18.682 19.000 0.003 0.000 0.810 688 A HN 0.258 nan 8.150 nan 0.000 0.445 689 M N -0.198 119.396 119.600 -0.009 0.000 2.123 689 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 689 M C 1.927 178.210 176.300 -0.027 0.000 1.069 689 M CA 2.006 57.297 55.300 -0.017 0.000 1.133 689 M CB -0.407 32.178 32.600 -0.026 0.000 1.356 689 M HN 0.347 nan 8.290 nan 0.000 0.415 690 K N -0.556 119.828 120.400 -0.027 0.000 2.063 690 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 690 K C 2.356 178.944 176.600 -0.020 0.000 1.048 690 K CA 1.626 57.897 56.287 -0.027 0.000 0.928 690 K CB -0.227 32.260 32.500 -0.023 0.000 0.713 690 K HN 0.342 nan 8.250 nan 0.000 0.442 691 R N 0.526 121.018 120.500 -0.013 0.000 2.096 691 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 691 R C 2.350 178.645 176.300 -0.009 0.000 1.127 691 R CA 1.227 57.322 56.100 -0.008 0.000 0.968 691 R CB -0.175 30.122 30.300 -0.004 0.000 0.861 691 R HN 0.200 nan 8.270 nan 0.000 0.440 692 L N 0.349 121.567 121.223 -0.009 0.000 2.109 692 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 692 L C 2.199 179.054 176.870 -0.025 0.000 1.086 692 L CA 1.519 56.357 54.840 -0.004 0.000 0.760 692 L CB -0.280 41.788 42.059 0.015 0.000 0.910 692 L HN 0.213 nan 8.230 nan 0.000 0.437 693 M N -0.999 118.573 119.600 -0.047 0.000 2.159 693 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 693 M C 2.046 178.305 176.300 -0.068 0.000 1.063 693 M CA 1.893 57.146 55.300 -0.078 0.000 1.110 693 M CB -0.102 32.458 32.600 -0.066 0.000 1.374 693 M HN 0.423 nan 8.290 nan 0.000 0.411 694 A N -0.474 122.322 122.820 -0.039 0.000 2.016 694 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 694 A C 1.844 179.416 177.584 -0.021 0.000 1.162 694 A CA 1.048 53.067 52.037 -0.030 0.000 0.662 694 A CB -0.447 18.544 19.000 -0.014 0.000 0.812 694 A HN 0.471 nan 8.150 nan 0.000 0.450 695 E N -0.461 119.729 120.200 -0.016 0.000 2.150 695 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 695 E C 1.954 178.552 176.600 -0.004 0.000 0.985 695 E CA 1.039 57.436 56.400 -0.005 0.000 0.814 695 E CB -0.396 29.302 29.700 -0.002 0.000 0.752 695 E HN 0.643 nan 8.360 nan 0.000 0.466 696 C N 0.130 119.417 119.300 -0.023 0.000 2.464 696 C HA 0.077 4.537 4.460 -0.000 0.000 0.278 696 C C 2.370 177.341 174.990 -0.032 0.000 1.375 696 C CA 0.037 59.042 59.018 -0.022 0.000 1.761 696 C CB -0.655 27.063 27.740 -0.036 0.000 1.944 696 C HN 0.299 nan 8.230 nan 0.000 0.509 697 L N 0.512 121.686 121.223 -0.082 0.000 2.611 697 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 697 L C 0.634 177.570 176.870 0.109 0.000 1.137 697 L CA 0.230 55.004 54.840 -0.111 0.000 0.901 697 L CB -0.426 41.501 42.059 -0.221 0.000 1.098 697 L HN 0.245 nan 8.230 nan 0.000 0.456 698 K N 1.401 121.855 120.400 0.089 0.000 2.511 698 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 698 K C 0.903 177.572 176.600 0.114 0.000 1.008 698 K CA 0.351 56.687 56.287 0.081 0.000 1.050 698 K CB 0.851 33.381 32.500 0.050 0.000 0.889 698 K HN 0.180 nan 8.250 nan 0.000 0.484 699 K N 2.333 122.773 120.400 0.065 0.000 2.057 699 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 699 K C 0.273 176.863 176.600 -0.017 0.000 1.050 699 K CA 1.344 57.642 56.287 0.017 0.000 0.935 699 K CB 0.017 32.508 32.500 -0.016 0.000 0.715 699 K HN 0.353 nan 8.250 nan 0.000 0.439 700 K N 1.685 122.080 120.400 -0.007 0.000 2.349 700 K HA 0.023 4.343 4.320 -0.000 0.000 0.288 700 K C 0.968 177.569 176.600 0.002 0.000 1.058 700 K CA -0.105 56.173 56.287 -0.015 0.000 0.953 700 K CB 0.873 33.367 32.500 -0.011 0.000 0.997 700 K HN 0.191 nan 8.250 nan 0.000 0.477 701 R N 1.918 122.413 120.500 -0.008 0.000 2.152 701 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 701 R C 0.225 176.538 176.300 0.022 0.000 1.117 701 R CA 1.389 57.496 56.100 0.012 0.000 0.981 701 R CB 0.026 30.322 30.300 -0.007 0.000 0.870 701 R HN 0.466 nan 8.270 nan 0.000 0.451 702 D N 0.972 121.377 120.400 0.009 0.000 2.363 702 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 702 D C 0.730 177.040 176.300 0.016 0.000 1.020 702 D CA 0.720 54.728 54.000 0.013 0.000 0.892 702 D CB 0.237 41.040 40.800 0.004 0.000 0.900 702 D HN 0.531 nan 8.370 nan 0.000 0.531 703 E N -0.122 120.089 120.200 0.018 0.000 2.474 703 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 703 E C 0.339 176.952 176.600 0.021 0.000 1.039 703 E CA -0.118 56.292 56.400 0.017 0.000 0.881 703 E CB 0.731 30.440 29.700 0.014 0.000 0.970 703 E HN 0.092 nan 8.360 nan 0.000 0.486 704 R N 2.304 122.821 120.500 0.028 0.000 2.441 704 R HA 0.197 4.537 4.340 -0.000 0.000 0.284 704 R C -2.246 174.059 176.300 0.007 0.000 1.070 704 R CA -1.628 54.486 56.100 0.024 0.000 1.047 704 R CB 0.323 30.651 30.300 0.047 0.000 1.016 704 R HN -0.031 nan 8.270 nan 0.000 0.477 705 P HA 0.107 nan 4.420 nan 0.000 0.277 705 P C -0.645 176.606 177.300 -0.081 0.000 1.240 705 P CA -0.179 62.901 63.100 -0.033 0.000 0.798 705 P CB 0.803 32.481 31.700 -0.036 0.000 0.979 706 L N 1.634 122.828 121.223 -0.050 0.000 2.379 706 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 706 L C 1.865 178.679 176.870 -0.092 0.000 1.084 706 L CA -0.740 54.068 54.840 -0.054 0.000 0.802 706 L CB 0.113 42.197 42.059 0.042 0.000 1.175 706 L HN 0.263 nan 8.230 nan 0.000 0.448 707 F N 1.290 121.226 119.950 -0.023 0.000 2.120 707 F HA -0.136 4.390 4.527 -0.000 0.000 0.300 707 F C -0.448 175.301 175.800 -0.085 0.000 1.095 707 F CA 1.763 59.697 58.000 -0.110 0.000 1.249 707 F CB -1.588 37.274 39.000 -0.231 0.000 0.995 707 F HN 0.492 nan 8.300 nan 0.000 0.480 708 P HA -0.239 nan 4.420 nan 0.000 0.216 708 P C 1.631 178.957 177.300 0.042 0.000 1.153 708 P CA 1.744 64.877 63.100 0.055 0.000 0.858 708 P CB -0.159 31.562 31.700 0.035 0.000 0.789 709 Q N -0.708 119.109 119.800 0.028 0.000 2.172 709 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 709 Q C 2.039 178.051 176.000 0.021 0.000 0.964 709 Q CA 0.982 56.797 55.803 0.019 0.000 0.855 709 Q CB -0.349 28.394 28.738 0.009 0.000 0.918 709 Q HN 0.242 nan 8.270 nan 0.000 0.444 710 I N 0.499 121.075 120.570 0.010 0.000 2.252 710 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 710 I C 2.297 178.464 176.117 0.083 0.000 1.102 710 I CA 0.442 61.760 61.300 0.030 0.000 1.385 710 I CB -0.236 37.725 38.000 -0.063 0.000 1.064 710 I HN 0.236 nan 8.210 nan 0.000 0.414 711 L N 1.403 122.677 121.223 0.086 0.000 1.989 711 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 711 L C 2.627 179.530 176.870 0.055 0.000 1.071 711 L CA 2.271 57.153 54.840 0.069 0.000 0.749 711 L CB -0.859 41.229 42.059 0.048 0.000 0.890 711 L HN 0.207 nan 8.230 nan 0.000 0.431 712 A N -1.767 121.080 122.820 0.045 0.000 1.940 712 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 712 A C 2.391 179.997 177.584 0.036 0.000 1.176 712 A CA 2.101 54.159 52.037 0.035 0.000 0.631 712 A CB -0.896 18.122 19.000 0.029 0.000 0.814 712 A HN 0.547 nan 8.150 nan 0.000 0.446 713 S N -0.326 115.399 115.700 0.042 0.000 2.383 713 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 713 S C 1.763 176.391 174.600 0.046 0.000 1.026 713 S CA 1.382 59.606 58.200 0.040 0.000 0.981 713 S CB -0.429 62.795 63.200 0.041 0.000 0.818 713 S HN 0.577 nan 8.310 nan 0.000 0.472 714 I N 1.459 122.068 120.570 0.065 0.000 2.286 714 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 714 I C 2.425 178.569 176.117 0.045 0.000 1.104 714 I CA 1.107 62.446 61.300 0.066 0.000 1.397 714 I CB -0.388 37.674 38.000 0.103 0.000 1.072 714 I HN 0.264 nan 8.210 nan 0.000 0.417 715 E N 0.877 121.102 120.200 0.041 0.000 2.153 715 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 715 E C 2.225 178.839 176.600 0.023 0.000 0.988 715 E CA 1.060 57.478 56.400 0.029 0.000 0.811 715 E CB -0.083 29.634 29.700 0.027 0.000 0.746 715 E HN 0.451 nan 8.360 nan 0.000 0.466 716 L N 1.017 122.254 121.223 0.023 0.000 2.056 716 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 716 L C 2.201 179.081 176.870 0.015 0.000 1.078 716 L CA 1.051 55.902 54.840 0.018 0.000 0.749 716 L CB -0.116 41.953 42.059 0.018 0.000 0.901 716 L HN 0.165 nan 8.230 nan 0.000 0.433 717 L N -2.008 119.226 121.223 0.017 0.000 2.552 717 L HA 0.289 4.628 4.340 -0.000 0.000 0.227 717 L C 2.128 179.005 176.870 0.011 0.000 1.146 717 L CA 1.324 56.172 54.840 0.013 0.000 0.858 717 L CB -0.909 41.157 42.059 0.012 0.000 0.969 717 L HN 0.105 nan 8.230 nan 0.000 0.451 718 A N 0.541 123.369 122.820 0.014 0.000 1.861 718 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 718 A C 2.491 180.080 177.584 0.009 0.000 1.199 718 A CA 0.999 53.043 52.037 0.012 0.000 0.613 718 A CB -0.353 18.656 19.000 0.015 0.000 0.846 718 A HN 0.426 nan 8.150 nan 0.000 0.446 719 R N 0.539 121.045 120.500 0.010 0.000 2.075 719 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 719 R C 1.774 178.077 176.300 0.006 0.000 1.126 719 R CA 1.553 57.658 56.100 0.008 0.000 0.963 719 R CB -0.307 29.998 30.300 0.008 0.000 0.858 719 R HN 0.617 nan 8.270 nan 0.000 0.435 720 S N 0.303 116.007 115.700 0.006 0.000 2.840 720 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 720 S C 1.202 175.804 174.600 0.004 0.000 0.968 720 S CA -0.081 58.122 58.200 0.005 0.000 1.026 720 S CB 0.149 63.352 63.200 0.005 0.000 0.788 720 S HN 0.150 nan 8.310 nan 0.000 0.487 721 L N 1.581 122.807 121.223 0.004 0.000 2.379 721 L HA 0.408 4.748 4.340 -0.000 0.000 0.190 721 L C -1.277 175.594 176.870 0.002 0.000 1.111 721 L CA 0.415 55.256 54.840 0.002 0.000 0.820 721 L CB -0.893 41.167 42.059 0.002 0.000 1.046 721 L HN 0.072 nan 8.230 nan 0.000 0.485 722 P HA -0.065 nan 4.420 nan 0.000 0.234 722 P C 0.136 177.437 177.300 0.002 0.000 1.167 722 P CA 0.783 63.885 63.100 0.003 0.000 0.763 722 P CB -0.065 31.638 31.700 0.004 0.000 0.835 723 K N 0.000 120.401 120.400 0.002 0.000 2.780 723 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 723 K CA 0.000 56.288 56.287 0.002 0.000 0.838 723 K CB 0.000 32.501 32.500 0.002 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543