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 3d4q_1_A 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 0.000 175.845 176.300 -0.759 0.000 2.045 448 D CA 0.000 53.750 54.000 -0.417 0.000 0.868 448 D CB 0.000 40.654 40.800 -0.243 0.000 0.688 449 D N -0.419 119.690 120.400 -0.484 0.000 2.405 449 D HA -0.101 4.539 4.640 0.000 0.000 0.232 449 D C 0.291 176.215 176.300 -0.627 0.000 1.240 449 D CA 0.636 54.367 54.000 -0.448 0.000 0.881 449 D CB 0.256 40.973 40.800 -0.137 0.000 1.222 449 D HN 0.309 nan 8.370 nan 0.000 0.482 450 W N 0.384 121.694 121.300 0.018 0.000 2.966 450 W HA 0.186 4.846 4.660 0.000 0.000 0.406 450 W C 0.682 176.872 176.519 -0.549 0.000 1.027 450 W CA -0.634 56.645 57.345 -0.109 0.000 1.930 450 W CB 0.071 29.622 29.460 0.152 0.000 1.144 450 W HN 0.322 nan 8.180 nan 0.000 0.626 451 E N 1.574 121.462 120.200 -0.521 0.000 2.354 451 E HA 0.318 4.668 4.350 0.000 0.000 0.269 451 E C -0.400 175.974 176.600 -0.376 0.000 1.036 451 E CA -0.136 55.790 56.400 -0.790 0.000 0.876 451 E CB 0.741 30.180 29.700 -0.435 0.000 1.009 451 E HN 0.057 nan 8.360 nan 0.000 0.416 452 I N 5.696 126.050 120.570 -0.361 0.000 2.406 452 I HA 0.279 4.449 4.170 0.000 0.000 0.290 452 I C -2.193 173.845 176.117 -0.132 0.000 0.999 452 I CA -2.658 58.490 61.300 -0.253 0.000 1.124 452 I CB 1.780 39.444 38.000 -0.558 0.000 1.289 452 I HN 0.417 nan 8.210 nan 0.000 0.441 453 P HA -0.002 nan 4.420 nan 0.000 0.267 453 P C -0.469 176.828 177.300 -0.005 0.000 1.209 453 P CA -0.116 62.983 63.100 -0.003 0.000 0.763 453 P CB 0.302 32.023 31.700 0.035 0.000 0.816 454 D N 2.779 123.172 120.400 -0.013 0.000 2.601 454 D HA 0.038 4.678 4.640 0.000 0.000 0.229 454 D C 1.565 177.865 176.300 -0.000 0.000 1.140 454 D CA 2.303 56.294 54.000 -0.015 0.000 0.862 454 D CB 0.105 40.897 40.800 -0.013 0.000 1.192 454 D HN 0.669 nan 8.370 nan 0.000 0.480 455 G N 2.802 111.600 108.800 -0.004 0.000 2.254 455 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 455 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 455 G C 1.059 175.976 174.900 0.028 0.000 1.003 455 G CA 0.643 45.746 45.100 0.006 0.000 0.622 455 G HN 0.560 nan 8.290 nan 0.000 0.507 456 Q N 0.222 120.058 119.800 0.059 0.000 2.123 456 Q HA 0.259 4.599 4.340 0.000 0.000 0.196 456 Q C 1.741 177.866 176.000 0.208 0.000 0.958 456 Q CA 1.087 56.983 55.803 0.155 0.000 0.841 456 Q CB 0.150 29.071 28.738 0.306 0.000 0.915 456 Q HN 0.827 nan 8.270 nan 0.000 0.455 457 I N 0.536 121.160 120.570 0.090 0.000 2.474 457 I HA 0.220 4.390 4.170 0.000 0.000 0.287 457 I C -0.632 175.501 176.117 0.026 0.000 1.048 457 I CA 0.006 61.348 61.300 0.070 0.000 1.383 457 I CB 0.998 38.953 38.000 -0.075 0.000 1.412 457 I HN -0.202 nan 8.210 nan 0.000 0.531 458 T N 5.942 120.514 114.554 0.030 0.000 2.772 458 T HA 0.434 4.784 4.350 0.000 0.000 0.288 458 T C 0.037 174.714 174.700 -0.038 0.000 0.994 458 T CA -0.434 61.658 62.100 -0.014 0.000 0.951 458 T CB 1.510 70.369 68.868 -0.014 0.000 0.933 458 T HN 0.434 nan 8.240 nan 0.000 0.447 459 V N 3.450 123.314 119.914 -0.082 0.000 2.465 459 V HA 0.661 4.781 4.120 0.000 0.000 0.279 459 V C 0.971 177.010 176.094 -0.091 0.000 1.045 459 V CA -0.138 62.086 62.300 -0.127 0.000 0.938 459 V CB 1.243 32.882 31.823 -0.307 0.000 0.986 459 V HN 1.040 nan 8.190 nan 0.000 0.467 460 G N 2.525 111.309 108.800 -0.027 0.000 3.434 460 G HA2 0.203 4.163 3.960 0.000 0.000 0.197 460 G HA3 0.203 4.163 3.960 0.000 0.000 0.197 460 G C -0.054 174.909 174.900 0.106 0.000 1.559 460 G CA -0.358 44.744 45.100 0.003 0.000 0.852 460 G HN 0.477 nan 8.290 nan 0.000 0.682 461 Q N 0.961 120.807 119.800 0.076 0.000 2.368 461 Q HA -0.029 4.311 4.340 0.000 0.000 0.331 461 Q C 0.379 176.509 176.000 0.217 0.000 1.086 461 Q CA 0.333 56.200 55.803 0.107 0.000 1.031 461 Q CB 0.466 29.221 28.738 0.028 0.000 1.125 461 Q HN 0.406 nan 8.270 nan 0.000 0.389 462 R N 3.977 124.579 120.500 0.169 0.000 2.347 462 R HA 0.110 4.450 4.340 0.000 0.000 0.304 462 R C 1.003 177.263 176.300 -0.066 0.000 1.072 462 R CA 0.068 56.105 56.100 -0.106 0.000 0.980 462 R CB 0.111 30.346 30.300 -0.108 0.000 0.986 462 R HN 0.715 nan 8.270 nan 0.000 0.448 463 I N 0.678 121.195 120.570 -0.088 0.000 4.181 463 I HA 0.469 4.639 4.170 0.000 0.000 0.331 463 I C 0.635 176.747 176.117 -0.008 0.000 1.312 463 I CA 0.081 61.389 61.300 0.014 0.000 1.146 463 I CB 0.944 39.026 38.000 0.138 0.000 1.074 463 I HN 0.771 nan 8.210 nan 0.000 0.402 464 G N 0.625 109.379 108.800 -0.077 0.000 2.403 464 G HA2 0.235 4.195 3.960 0.000 0.000 0.223 464 G HA3 0.235 4.195 3.960 0.000 0.000 0.223 464 G C -1.354 173.507 174.900 -0.064 0.000 1.287 464 G CA -0.120 44.950 45.100 -0.050 0.000 0.982 464 G HN 0.118 nan 8.290 nan 0.000 0.471 465 S N -1.024 114.664 115.700 -0.021 0.000 2.607 465 S HA 0.917 5.387 4.470 0.000 0.000 0.303 465 S C 0.183 174.792 174.600 0.014 0.000 1.086 465 S CA 0.115 58.307 58.200 -0.013 0.000 0.995 465 S CB 1.631 64.820 63.200 -0.019 0.000 1.084 465 S HN 1.787 nan 8.310 nan 0.000 0.507 466 G N 0.519 109.332 108.800 0.022 0.000 2.682 466 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 466 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 466 G C -0.842 174.066 174.900 0.013 0.000 1.425 466 G CA -0.747 44.377 45.100 0.041 0.000 0.807 466 G HN 0.855 nan 8.290 nan 0.000 0.482 467 S N -0.774 114.925 115.700 -0.003 0.000 2.546 467 S HA 0.249 4.719 4.470 0.000 0.000 0.290 467 S C 0.408 175.025 174.600 0.028 0.000 1.290 467 S CA 0.441 58.560 58.200 -0.134 0.000 1.069 467 S CB -0.289 62.842 63.200 -0.114 0.000 0.846 467 S HN 1.340 nan 8.310 nan 0.000 0.495 468 F N 0.611 120.582 119.950 0.034 0.000 3.069 468 F HA -0.147 4.380 4.527 0.000 0.000 0.285 468 F C 1.105 176.941 175.800 0.060 0.000 0.827 468 F CA 0.924 58.951 58.000 0.046 0.000 1.108 468 F CB -1.794 37.239 39.000 0.054 0.000 1.252 468 F HN 1.231 nan 8.300 nan 0.000 0.483 469 G N -1.268 107.631 108.800 0.164 0.000 2.321 469 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 469 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 469 G C -1.242 173.711 174.900 0.089 0.000 1.287 469 G CA -0.213 44.975 45.100 0.147 0.000 0.846 469 G HN -0.022 nan 8.290 nan 0.000 0.508 470 T N 0.327 114.937 114.554 0.092 0.000 2.794 470 T HA 0.588 4.938 4.350 0.000 0.000 0.280 470 T C -0.102 174.557 174.700 -0.069 0.000 0.987 470 T CA -0.324 61.762 62.100 -0.024 0.000 0.993 470 T CB 1.691 70.530 68.868 -0.048 0.000 0.939 470 T HN 0.563 nan 8.240 nan 0.000 0.449 471 V N 4.113 123.930 119.914 -0.161 0.000 2.439 471 V HA 0.442 4.562 4.120 0.000 0.000 0.282 471 V C -0.968 174.968 176.094 -0.264 0.000 1.039 471 V CA -0.699 61.557 62.300 -0.073 0.000 0.913 471 V CB 0.326 32.164 31.823 0.026 0.000 0.983 471 V HN 0.770 nan 8.190 nan 0.000 0.460 472 Y N 2.294 122.663 120.300 0.115 0.000 2.509 472 Y HA 0.496 5.046 4.550 0.000 0.000 0.341 472 Y C 0.303 176.275 175.900 0.120 0.000 1.038 472 Y CA -1.025 57.131 58.100 0.094 0.000 1.089 472 Y CB 1.529 40.020 38.460 0.051 0.000 1.241 472 Y HN 0.481 nan 8.280 nan 0.000 0.468 473 K N 1.116 121.617 120.400 0.167 0.000 2.298 473 K HA 0.611 4.931 4.320 0.000 0.000 0.280 473 K C -0.136 176.420 176.600 -0.074 0.000 1.032 473 K CA -0.028 56.175 56.287 -0.139 0.000 0.958 473 K CB 0.359 32.486 32.500 -0.621 0.000 0.978 473 K HN 0.948 nan 8.250 nan 0.000 0.472 474 G N 2.438 111.185 108.800 -0.088 0.000 2.788 474 G HA2 0.419 4.379 3.960 0.000 0.000 0.293 474 G HA3 0.419 4.379 3.960 0.000 0.000 0.293 474 G C -1.593 173.290 174.900 -0.028 0.000 1.392 474 G CA -0.728 44.355 45.100 -0.029 0.000 0.810 474 G HN 0.459 nan 8.290 nan 0.000 0.508 475 K N -0.368 120.042 120.400 0.017 0.000 2.463 475 K HA 0.383 4.703 4.320 0.000 0.000 0.255 475 K C -2.163 174.522 176.600 0.142 0.000 0.942 475 K CA -0.494 55.812 56.287 0.032 0.000 0.814 475 K CB 3.010 35.496 32.500 -0.024 0.000 1.122 475 K HN 0.537 nan 8.250 nan 0.000 0.425 476 W N 4.045 125.299 121.300 -0.076 0.000 2.916 476 W HA 0.163 4.823 4.660 -0.000 0.000 0.317 476 W C -0.466 176.010 176.519 -0.071 0.000 1.047 476 W CA -0.092 57.179 57.345 -0.123 0.000 1.234 476 W CB 0.263 29.689 29.460 -0.056 0.000 1.143 476 W HN 0.743 nan 8.180 nan 0.000 0.372 477 H N 2.892 121.678 119.070 -0.473 0.000 2.692 477 H HA -0.111 4.445 4.556 0.000 0.000 0.316 477 H C 0.728 175.951 175.328 -0.176 0.000 1.176 477 H CA 2.267 58.062 56.048 -0.423 0.000 1.142 477 H CB -1.202 28.144 29.762 -0.694 0.000 1.475 477 H HN 1.277 nan 8.280 nan 0.000 0.423 478 G N -0.452 108.318 108.800 -0.051 0.000 2.422 478 G HA2 -0.134 3.826 3.960 0.000 0.000 0.607 478 G HA3 -0.134 3.826 3.960 0.000 0.000 0.607 478 G C -1.008 173.911 174.900 0.031 0.000 1.270 478 G CA -0.371 44.732 45.100 0.004 0.000 0.992 478 G HN 0.216 nan 8.290 nan 0.000 0.499 479 D N 0.589 121.011 120.400 0.036 0.000 2.425 479 D HA 0.429 5.069 4.640 0.000 0.000 0.247 479 D C 0.913 177.310 176.300 0.161 0.000 1.147 479 D CA 1.090 55.102 54.000 0.020 0.000 0.879 479 D CB 1.392 42.169 40.800 -0.037 0.000 1.179 479 D HN 1.279 nan 8.370 nan 0.000 0.456 480 V N -1.460 118.550 119.914 0.161 0.000 3.078 480 V HA 0.862 4.982 4.120 0.000 0.000 0.311 480 V C -0.485 175.820 176.094 0.351 0.000 1.138 480 V CA -1.316 61.140 62.300 0.261 0.000 1.007 480 V CB 1.725 33.684 31.823 0.226 0.000 1.045 480 V HN 0.528 nan 8.190 nan 0.000 0.432 481 A N 1.966 125.023 122.820 0.396 0.000 2.309 481 A HA 0.837 5.157 4.320 0.000 0.000 0.298 481 A C -0.416 177.303 177.584 0.225 0.000 1.165 481 A CA -0.579 51.687 52.037 0.382 0.000 0.821 481 A CB 1.055 20.192 19.000 0.228 0.000 1.102 481 A HN 1.465 nan 8.150 nan 0.000 0.500 482 V N 2.725 122.780 119.914 0.235 0.000 2.444 482 V HA 0.400 4.520 4.120 0.000 0.000 0.294 482 V C 0.040 176.287 176.094 0.254 0.000 1.022 482 V CA -0.724 61.701 62.300 0.208 0.000 0.850 482 V CB 1.423 33.354 31.823 0.179 0.000 0.992 482 V HN 0.920 nan 8.190 nan 0.000 0.426 483 K N 4.729 125.260 120.400 0.220 0.000 2.213 483 K HA 0.694 5.014 4.320 0.000 0.000 0.270 483 K C -0.916 175.832 176.600 0.247 0.000 1.002 483 K CA -0.531 55.892 56.287 0.225 0.000 0.868 483 K CB 1.148 33.762 32.500 0.189 0.000 1.093 483 K HN 0.680 nan 8.250 nan 0.000 0.454 484 M N 5.168 124.927 119.600 0.266 0.000 2.294 484 M HA 0.277 4.757 4.480 0.000 0.000 0.335 484 M C -0.095 176.319 176.300 0.190 0.000 1.079 484 M CA -0.607 54.827 55.300 0.223 0.000 0.982 484 M CB 1.438 34.181 32.600 0.237 0.000 1.651 484 M HN 0.454 nan 8.290 nan 0.000 0.437 485 L N 4.011 125.322 121.223 0.147 0.000 2.928 485 L HA 0.324 4.664 4.340 0.000 0.000 0.246 485 L C -0.243 176.677 176.870 0.083 0.000 1.239 485 L CA 0.062 54.989 54.840 0.145 0.000 1.035 485 L CB -1.266 40.891 42.059 0.164 0.000 1.360 485 L HN 0.768 nan 8.230 nan 0.000 0.529 486 N N -0.106 118.638 118.700 0.074 0.000 2.591 486 N HA 0.627 5.368 4.740 0.000 0.000 0.263 486 N C -0.930 174.605 175.510 0.043 0.000 1.308 486 N CA -0.410 52.657 53.050 0.029 0.000 0.837 486 N CB 3.263 41.747 38.487 -0.005 0.000 1.548 486 N HN -0.156 nan 8.380 nan 0.000 0.493 487 V N -4.398 115.530 119.914 0.023 0.000 3.285 487 V HA 0.544 4.664 4.120 0.000 0.000 0.293 487 V C 1.074 177.171 176.094 0.004 0.000 1.563 487 V CA -0.258 62.052 62.300 0.017 0.000 1.058 487 V CB 0.574 32.415 31.823 0.031 0.000 1.142 487 V HN 1.186 nan 8.190 nan 0.000 0.470 488 T N -3.479 111.075 114.554 0.001 0.000 10.649 488 T HA -0.065 4.285 4.350 0.000 0.000 0.405 488 T C 1.016 175.711 174.700 -0.009 0.000 1.545 488 T CA 2.077 64.176 62.100 -0.001 0.000 2.508 488 T CB -1.855 67.017 68.868 0.006 0.000 2.850 488 T HN 3.310 nan 8.240 nan 0.000 1.062 489 A N 0.011 122.822 122.820 -0.015 0.000 1.741 489 A HA 0.494 4.814 4.320 0.000 0.000 0.424 489 A C -3.001 174.568 177.584 -0.026 0.000 0.409 489 A CA -0.648 51.374 52.037 -0.025 0.000 0.394 489 A CB -0.460 18.528 19.000 -0.019 0.000 2.294 489 A HN 0.623 nan 8.150 nan 0.000 0.407 490 P HA 0.404 nan 4.420 nan 0.000 0.276 490 P C 0.468 177.751 177.300 -0.028 0.000 1.235 490 P CA 0.448 63.522 63.100 -0.044 0.000 0.772 490 P CB 0.419 32.068 31.700 -0.085 0.000 0.871 491 T N 5.629 120.175 114.554 -0.013 0.000 2.854 491 T HA -0.006 4.344 4.350 0.000 0.000 0.336 491 T C -0.920 173.768 174.700 -0.020 0.000 1.095 491 T CA -0.321 61.775 62.100 -0.007 0.000 1.118 491 T CB -0.523 68.350 68.868 0.008 0.000 1.025 491 T HN 0.443 nan 8.240 nan 0.000 0.549 492 P HA -0.123 nan 4.420 nan 0.000 0.223 492 P C 1.422 178.702 177.300 -0.033 0.000 1.151 492 P CA 0.876 63.962 63.100 -0.023 0.000 0.787 492 P CB 0.256 31.947 31.700 -0.014 0.000 0.788 493 Q N 1.377 121.162 119.800 -0.024 0.000 1.975 493 Q HA -0.224 4.116 4.340 0.000 0.000 0.205 493 Q C 2.454 178.392 176.000 -0.103 0.000 0.990 493 Q CA 2.233 58.014 55.803 -0.036 0.000 0.845 493 Q CB -1.038 27.711 28.738 0.018 0.000 0.913 493 Q HN 0.297 nan 8.270 nan 0.000 0.420 494 Q N -0.501 119.257 119.800 -0.071 0.000 2.079 494 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 494 Q C 2.030 177.977 176.000 -0.088 0.000 0.974 494 Q CA 0.980 56.725 55.803 -0.096 0.000 0.840 494 Q CB -0.281 28.446 28.738 -0.019 0.000 0.898 494 Q HN 0.314 nan 8.270 nan 0.000 0.430 495 L N 1.285 122.470 121.223 -0.063 0.000 2.043 495 L HA -0.244 4.096 4.340 0.000 0.000 0.212 495 L C 2.352 179.221 176.870 -0.002 0.000 1.075 495 L CA 1.901 56.722 54.840 -0.031 0.000 0.752 495 L CB -0.842 41.194 42.059 -0.039 0.000 0.891 495 L HN 0.319 nan 8.230 nan 0.000 0.432 496 Q N -0.485 119.274 119.800 -0.067 0.000 2.079 496 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 496 Q C 2.201 178.101 176.000 -0.166 0.000 0.974 496 Q CA 2.016 57.762 55.803 -0.095 0.000 0.840 496 Q CB -0.328 28.350 28.738 -0.100 0.000 0.898 496 Q HN 0.491 nan 8.270 nan 0.000 0.430 497 A N -0.350 122.285 122.820 -0.308 0.000 1.902 497 A HA -0.164 4.156 4.320 0.000 0.000 0.217 497 A C 2.054 179.479 177.584 -0.264 0.000 1.181 497 A CA 1.489 53.204 52.037 -0.537 0.000 0.623 497 A CB -0.972 17.223 19.000 -1.341 0.000 0.818 497 A HN 0.514 nan 8.150 nan 0.000 0.443 498 F N 0.284 120.071 119.950 -0.272 0.000 2.128 498 F HA -0.074 4.453 4.527 0.000 0.000 0.295 498 F C 2.074 177.758 175.800 -0.192 0.000 1.100 498 F CA 1.901 59.795 58.000 -0.177 0.000 1.260 498 F CB -0.013 38.911 39.000 -0.126 0.000 1.009 498 F HN -0.040 nan 8.300 nan 0.000 0.476 499 K N 0.927 121.268 120.400 -0.099 0.000 2.097 499 K HA -0.219 4.101 4.320 0.000 0.000 0.206 499 K C 1.825 178.258 176.600 -0.279 0.000 1.049 499 K CA 1.572 57.721 56.287 -0.230 0.000 0.933 499 K CB -1.142 31.319 32.500 -0.065 0.000 0.717 499 K HN 0.433 nan 8.250 nan 0.000 0.442 500 N N 1.211 119.783 118.700 -0.213 0.000 2.120 500 N HA -0.192 4.549 4.740 0.000 0.000 0.188 500 N C 1.752 177.127 175.510 -0.225 0.000 1.024 500 N CA 1.814 54.753 53.050 -0.186 0.000 0.852 500 N CB 0.001 38.403 38.487 -0.143 0.000 1.003 500 N HN 0.341 nan 8.380 nan 0.000 0.424 501 E N -0.507 119.537 120.200 -0.260 0.000 2.072 501 E HA -0.098 4.252 4.350 0.000 0.000 0.190 501 E C 1.796 178.150 176.600 -0.410 0.000 0.982 501 E CA 0.946 57.203 56.400 -0.239 0.000 0.803 501 E CB 0.018 29.627 29.700 -0.151 0.000 0.755 501 E HN 0.213 nan 8.360 nan 0.000 0.453 502 V N 0.888 120.443 119.914 -0.598 0.000 2.392 502 V HA -0.223 3.897 4.120 0.000 0.000 0.249 502 V C 2.379 178.101 176.094 -0.619 0.000 1.059 502 V CA 1.920 63.762 62.300 -0.763 0.000 1.051 502 V CB -0.910 30.377 31.823 -0.893 0.000 0.658 502 V HN 0.520 nan 8.190 nan 0.000 0.455 503 G N -0.400 108.144 108.800 -0.427 0.000 2.418 503 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 503 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 503 G C 1.644 176.382 174.900 -0.269 0.000 1.158 503 G CA 1.258 46.185 45.100 -0.288 0.000 0.771 503 G HN 0.406 nan 8.290 nan 0.000 0.545 504 V N 0.692 120.444 119.914 -0.271 0.000 2.379 504 V HA -0.038 4.082 4.120 0.000 0.000 0.245 504 V C 2.878 178.747 176.094 -0.374 0.000 1.044 504 V CA 1.128 63.289 62.300 -0.231 0.000 1.036 504 V CB -0.365 31.385 31.823 -0.122 0.000 0.664 504 V HN 0.319 nan 8.190 nan 0.000 0.453 505 L N 0.538 121.429 121.223 -0.554 0.000 2.042 505 L HA -0.199 4.141 4.340 0.000 0.000 0.210 505 L C 2.652 179.183 176.870 -0.564 0.000 1.076 505 L CA 1.977 56.394 54.840 -0.705 0.000 0.749 505 L CB -0.526 40.965 42.059 -0.947 0.000 0.893 505 L HN 0.443 nan 8.230 nan 0.000 0.432 506 R N -0.024 120.117 120.500 -0.599 0.000 2.339 506 R HA -0.093 4.247 4.340 0.000 0.000 0.199 506 R C 1.447 177.663 176.300 -0.140 0.000 1.018 506 R CA 0.739 56.649 56.100 -0.317 0.000 1.036 506 R CB -0.315 29.863 30.300 -0.203 0.000 0.899 506 R HN 0.239 nan 8.270 nan 0.000 0.473 507 K N 0.844 121.150 120.400 -0.157 0.000 2.358 507 K HA 0.044 4.364 4.320 0.000 0.000 0.197 507 K C -0.133 176.465 176.600 -0.004 0.000 1.025 507 K CA 0.453 56.701 56.287 -0.066 0.000 1.104 507 K CB 1.063 33.517 32.500 -0.078 0.000 0.855 507 K HN 0.322 nan 8.250 nan 0.000 0.531 508 T N -0.855 113.675 114.554 -0.040 0.000 2.824 508 T HA 0.496 4.846 4.350 0.000 0.000 0.280 508 T C -0.293 174.423 174.700 0.026 0.000 0.995 508 T CA -0.910 61.242 62.100 0.087 0.000 1.009 508 T CB 1.503 70.326 68.868 -0.076 0.000 0.955 508 T HN -0.025 nan 8.240 nan 0.000 0.452 509 R N 2.358 122.880 120.500 0.038 0.000 2.810 509 R HA 0.333 4.673 4.340 0.000 0.000 0.280 509 R C -1.457 174.698 176.300 -0.241 0.000 1.517 509 R CA -0.705 55.352 56.100 -0.072 0.000 1.063 509 R CB 0.831 31.134 30.300 0.006 0.000 1.275 509 R HN 0.841 nan 8.270 nan 0.000 0.464 510 H N 1.545 120.364 119.070 -0.418 0.000 3.140 510 H HA 0.005 4.561 4.556 0.000 0.000 0.336 510 H C 0.697 175.845 175.328 -0.300 0.000 1.142 510 H CA -0.308 55.425 56.048 -0.524 0.000 1.308 510 H CB 1.795 30.844 29.762 -1.189 0.000 1.970 510 H HN 0.255 nan 8.280 nan 0.000 0.521 511 V N 1.984 121.577 119.914 -0.535 0.000 2.660 511 V HA -0.185 3.935 4.120 0.000 0.000 0.257 511 V C 0.778 176.863 176.094 -0.014 0.000 1.088 511 V CA 2.331 64.497 62.300 -0.223 0.000 1.106 511 V CB -0.585 31.103 31.823 -0.224 0.000 0.686 511 V HN 0.596 nan 8.190 nan 0.000 0.481 512 N N -0.024 118.811 118.700 0.226 0.000 2.230 512 N HA 0.323 5.063 4.740 0.000 0.000 0.202 512 N C -0.301 175.282 175.510 0.121 0.000 1.119 512 N CA -0.201 52.951 53.050 0.169 0.000 0.851 512 N CB 0.491 39.080 38.487 0.168 0.000 0.990 512 N HN 0.352 nan 8.380 nan 0.000 0.497 513 I N 1.817 122.449 120.570 0.103 0.000 2.330 513 I HA 0.186 4.356 4.170 0.000 0.000 0.289 513 I C 0.088 176.237 176.117 0.054 0.000 1.001 513 I CA -1.347 60.011 61.300 0.096 0.000 1.193 513 I CB 0.697 38.710 38.000 0.023 0.000 1.345 513 I HN 0.044 nan 8.210 nan 0.000 0.461 514 L N 7.044 128.333 121.223 0.110 0.000 2.693 514 L HA -0.131 4.209 4.340 0.000 0.000 0.292 514 L C -0.101 176.764 176.870 -0.008 0.000 1.243 514 L CA 0.456 55.322 54.840 0.044 0.000 0.903 514 L CB 0.086 42.201 42.059 0.093 0.000 1.160 514 L HN 0.534 nan 8.230 nan 0.000 0.496 515 L N 6.928 128.120 121.223 -0.051 0.000 2.315 515 L HA 0.289 4.629 4.340 0.000 0.000 0.283 515 L C -0.483 176.368 176.870 -0.031 0.000 1.089 515 L CA 0.125 54.929 54.840 -0.060 0.000 0.833 515 L CB 0.227 42.232 42.059 -0.090 0.000 1.170 515 L HN 0.544 nan 8.230 nan 0.000 0.442 516 F N 5.972 125.811 119.950 -0.185 0.000 2.495 516 F HA 0.234 4.761 4.527 -0.000 0.000 0.365 516 F C 0.740 176.411 175.800 -0.215 0.000 1.090 516 F CA 0.205 58.083 58.000 -0.203 0.000 1.235 516 F CB 0.819 39.646 39.000 -0.289 0.000 1.119 516 F HN 0.698 nan 8.300 nan 0.000 0.562 517 M N 3.708 122.767 119.600 -0.901 0.000 2.470 517 M HA 0.360 4.840 4.480 0.000 0.000 0.262 517 M C 0.499 176.315 176.300 -0.806 0.000 1.211 517 M CA 0.479 55.406 55.300 -0.622 0.000 1.125 517 M CB 0.887 33.422 32.600 -0.108 0.000 1.480 517 M HN 0.796 nan 8.290 nan 0.000 0.541 518 G N 0.015 108.073 108.800 -1.237 0.000 2.321 518 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 518 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 518 G C -2.318 172.506 174.900 -0.126 0.000 1.385 518 G CA -0.857 43.844 45.100 -0.666 0.000 0.856 518 G HN 0.207 nan 8.290 nan 0.000 0.584 519 Y N -1.549 118.794 120.300 0.072 0.000 2.581 519 Y HA 0.891 5.441 4.550 0.000 0.000 0.345 519 Y C -0.267 175.705 175.900 0.120 0.000 1.036 519 Y CA -1.299 56.914 58.100 0.188 0.000 1.042 519 Y CB 1.936 40.590 38.460 0.322 0.000 1.289 519 Y HN 0.843 nan 8.280 nan 0.000 0.471 520 S N 0.000 115.905 115.700 0.340 0.000 2.521 520 S HA 0.482 4.952 4.470 0.000 0.000 0.295 520 S C 0.235 174.958 174.600 0.204 0.000 1.098 520 S CA 0.017 58.316 58.200 0.165 0.000 0.999 520 S CB 1.234 64.438 63.200 0.007 0.000 1.034 520 S HN 1.013 nan 8.310 nan 0.000 0.483 521 T N 1.855 116.486 114.554 0.127 0.000 2.990 521 T HA 0.301 4.651 4.350 0.000 0.000 0.249 521 T C 1.278 175.944 174.700 -0.056 0.000 1.039 521 T CA 0.014 62.092 62.100 -0.036 0.000 1.036 521 T CB -0.063 68.809 68.868 0.007 0.000 0.994 521 T HN 0.511 nan 8.240 nan 0.000 0.489 522 K N 1.358 121.747 120.400 -0.020 0.000 2.166 522 K HA 0.161 4.481 4.320 0.000 0.000 0.201 522 K C -0.444 176.136 176.600 -0.033 0.000 1.052 522 K CA 0.527 56.799 56.287 -0.024 0.000 0.969 522 K CB -0.347 32.147 32.500 -0.010 0.000 0.761 522 K HN 0.328 nan 8.250 nan 0.000 0.459 523 P HA -0.040 nan 4.420 nan 0.000 0.219 523 P C -0.228 177.042 177.300 -0.050 0.000 1.154 523 P CA 1.057 64.133 63.100 -0.041 0.000 0.826 523 P CB 0.473 32.146 31.700 -0.046 0.000 0.795 524 Q N -1.835 117.928 119.800 -0.061 0.000 2.578 524 Q HA 0.386 4.726 4.340 0.000 0.000 0.284 524 Q C -1.095 174.829 176.000 -0.126 0.000 0.960 524 Q CA -0.746 55.010 55.803 -0.078 0.000 0.809 524 Q CB 1.408 30.119 28.738 -0.046 0.000 1.462 524 Q HN -0.109 nan 8.270 nan 0.000 0.392 525 L N 1.552 122.640 121.223 -0.226 0.000 2.513 525 L HA 0.489 4.830 4.340 0.000 0.000 0.272 525 L C -0.285 176.542 176.870 -0.072 0.000 1.187 525 L CA 0.140 54.712 54.840 -0.446 0.000 0.895 525 L CB -0.035 41.619 42.059 -0.676 0.000 1.147 525 L HN 0.663 nan 8.230 nan 0.000 0.483 526 A N 5.973 128.889 122.820 0.161 0.000 2.488 526 A HA 0.723 5.043 4.320 0.000 0.000 0.295 526 A C -0.839 177.004 177.584 0.432 0.000 1.045 526 A CA -0.501 51.697 52.037 0.268 0.000 0.703 526 A CB 1.169 20.244 19.000 0.126 0.000 1.271 526 A HN 0.599 nan 8.150 nan 0.000 0.400 527 I N 2.231 123.010 120.570 0.349 0.000 2.412 527 I HA 0.509 4.679 4.170 0.000 0.000 0.296 527 I C -0.637 175.602 176.117 0.204 0.000 0.987 527 I CA -1.053 60.432 61.300 0.309 0.000 1.180 527 I CB 1.957 40.103 38.000 0.244 0.000 1.340 527 I HN 0.319 nan 8.210 nan 0.000 0.455 528 V N 4.502 124.499 119.914 0.138 0.000 2.495 528 V HA 0.562 4.682 4.120 0.000 0.000 0.298 528 V C 0.152 176.254 176.094 0.013 0.000 1.031 528 V CA -0.333 61.984 62.300 0.030 0.000 0.871 528 V CB 1.898 33.636 31.823 -0.142 0.000 0.988 528 V HN 0.935 nan 8.190 nan 0.000 0.432 529 T N 1.086 115.676 114.554 0.060 0.000 2.887 529 T HA 0.555 4.905 4.350 0.000 0.000 0.292 529 T C -0.346 174.386 174.700 0.052 0.000 1.087 529 T CA -0.818 61.301 62.100 0.032 0.000 1.009 529 T CB 1.796 70.685 68.868 0.035 0.000 1.203 529 T HN 0.797 nan 8.240 nan 0.000 0.518 530 Q N 1.067 120.871 119.800 0.007 0.000 2.450 530 Q HA -0.035 4.305 4.340 0.000 0.000 0.294 530 Q C -0.739 175.293 176.000 0.053 0.000 1.129 530 Q CA -0.509 55.305 55.803 0.017 0.000 0.970 530 Q CB 0.586 29.271 28.738 -0.089 0.000 1.294 530 Q HN 0.802 nan 8.270 nan 0.000 0.453 531 W N 3.394 124.661 121.300 -0.056 0.000 2.361 531 W HA 0.416 5.076 4.660 0.000 0.000 0.309 531 W C -1.669 174.835 176.519 -0.025 0.000 1.122 531 W CA -1.155 56.167 57.345 -0.039 0.000 1.208 531 W CB 1.250 30.717 29.460 0.011 0.000 1.246 531 W HN 0.658 nan 8.180 nan 0.000 0.490 532 C N 5.751 124.508 119.300 -0.904 0.000 2.285 532 C HA 0.189 4.649 4.460 0.000 0.000 0.335 532 C C 0.373 174.972 174.990 -0.651 0.000 1.267 532 C CA -0.407 58.311 59.018 -0.501 0.000 1.762 532 C CB 0.466 28.030 27.740 -0.294 0.000 2.365 532 C HN 0.553 nan 8.230 nan 0.000 0.527 533 E N 1.543 121.710 120.200 -0.054 0.000 2.259 533 E HA 0.604 4.954 4.350 0.000 0.000 0.281 533 E C 0.526 177.174 176.600 0.081 0.000 1.027 533 E CA 1.167 57.636 56.400 0.115 0.000 0.838 533 E CB 0.719 30.577 29.700 0.264 0.000 1.066 533 E HN 1.066 nan 8.360 nan 0.000 0.401 534 G N 1.804 110.666 108.800 0.105 0.000 2.280 534 G HA2 0.143 4.103 3.960 0.000 0.000 0.277 534 G HA3 0.143 4.103 3.960 0.000 0.000 0.277 534 G C -0.548 174.428 174.900 0.126 0.000 1.288 534 G CA -0.217 44.981 45.100 0.163 0.000 1.075 534 G HN 0.742 nan 8.290 nan 0.000 0.480 535 S N -1.793 114.037 115.700 0.217 0.000 2.903 535 S HA 0.799 5.269 4.470 0.000 0.000 0.314 535 S C 0.611 175.370 174.600 0.264 0.000 1.177 535 S CA 0.871 59.161 58.200 0.150 0.000 0.859 535 S CB 0.742 63.922 63.200 -0.033 0.000 1.265 535 S HN 2.277 nan 8.310 nan 0.000 0.584 536 S N 1.343 117.142 115.700 0.165 0.000 2.573 536 S HA 0.144 4.614 4.470 0.000 0.000 0.277 536 S C 1.243 175.934 174.600 0.152 0.000 1.346 536 S CA -0.305 57.855 58.200 -0.067 0.000 1.034 536 S CB 0.284 63.375 63.200 -0.181 0.000 0.879 536 S HN 0.683 nan 8.310 nan 0.000 0.528 537 L N 1.764 123.015 121.223 0.045 0.000 2.081 537 L HA -0.077 4.263 4.340 0.000 0.000 0.212 537 L C 2.057 178.992 176.870 0.108 0.000 1.080 537 L CA 1.861 56.760 54.840 0.097 0.000 0.754 537 L CB -1.393 40.656 42.059 -0.017 0.000 0.893 537 L HN 0.897 nan 8.230 nan 0.000 0.433 538 Y N -0.761 119.539 120.300 -0.001 0.000 2.097 538 Y HA -0.335 4.215 4.550 0.000 0.000 0.282 538 Y C 2.879 178.810 175.900 0.053 0.000 1.152 538 Y CA 2.340 60.476 58.100 0.061 0.000 1.136 538 Y CB -0.477 38.042 38.460 0.099 0.000 0.975 538 Y HN 0.406 nan 8.280 nan 0.000 0.498 539 H N -0.983 118.165 119.070 0.130 0.000 2.352 539 H HA -0.201 4.355 4.556 0.000 0.000 0.299 539 H C 2.101 177.360 175.328 -0.115 0.000 1.097 539 H CA 2.156 58.214 56.048 0.016 0.000 1.311 539 H CB -0.235 29.537 29.762 0.017 0.000 1.377 539 H HN 0.496 nan 8.280 nan 0.000 0.504 540 H N -0.164 118.890 119.070 -0.026 0.000 2.293 540 H HA -0.132 4.424 4.556 0.000 0.000 0.300 540 H C 2.504 177.696 175.328 -0.227 0.000 1.082 540 H CA 1.290 57.288 56.048 -0.084 0.000 1.308 540 H CB -0.006 29.848 29.762 0.154 0.000 1.375 540 H HN 0.259 nan 8.280 nan 0.000 0.495 541 L N 0.233 121.351 121.223 -0.175 0.000 2.056 541 L HA -0.150 4.190 4.340 0.000 0.000 0.207 541 L C 1.999 178.528 176.870 -0.568 0.000 1.078 541 L CA 1.808 56.377 54.840 -0.451 0.000 0.749 541 L CB -0.732 40.863 42.059 -0.774 0.000 0.901 541 L HN 0.407 nan 8.230 nan 0.000 0.433 542 H N -2.784 116.100 119.070 -0.310 0.000 3.046 542 H HA 0.287 4.843 4.556 0.000 0.000 0.262 542 H C 1.751 176.901 175.328 -0.296 0.000 1.044 542 H CA 0.042 55.876 56.048 -0.357 0.000 1.209 542 H CB 1.126 30.519 29.762 -0.616 0.000 1.507 542 H HN 0.112 nan 8.280 nan 0.000 0.507 543 I N 1.001 121.406 120.570 -0.275 0.000 2.947 543 I HA -0.002 4.168 4.170 0.000 0.000 0.263 543 I C 2.047 177.999 176.117 -0.276 0.000 1.130 543 I CA 0.794 61.944 61.300 -0.250 0.000 1.448 543 I CB -0.305 37.514 38.000 -0.302 0.000 1.222 543 I HN 0.115 nan 8.210 nan 0.000 0.453 544 I N -1.232 119.108 120.570 -0.384 0.000 4.025 544 I HA 0.275 4.445 4.170 0.000 0.000 0.336 544 I C -0.208 175.797 176.117 -0.188 0.000 1.390 544 I CA 0.101 61.244 61.300 -0.262 0.000 1.099 544 I CB -0.170 37.658 38.000 -0.287 0.000 1.049 544 I HN 0.162 nan 8.210 nan 0.000 0.394 545 E N 1.485 121.572 120.200 -0.189 0.000 2.403 545 E HA -0.173 4.177 4.350 0.000 0.000 0.241 545 E C -0.266 176.231 176.600 -0.171 0.000 1.201 545 E CA 0.668 56.977 56.400 -0.152 0.000 0.721 545 E CB -2.094 27.541 29.700 -0.109 0.000 1.245 545 E HN 0.593 nan 8.360 nan 0.000 0.392 546 T N 1.253 115.688 114.554 -0.199 0.000 2.891 546 T HA -0.016 4.334 4.350 0.000 0.000 0.296 546 T C 0.580 175.016 174.700 -0.439 0.000 1.025 546 T CA 0.635 62.535 62.100 -0.333 0.000 1.149 546 T CB 0.436 69.041 68.868 -0.438 0.000 1.007 546 T HN 0.123 nan 8.240 nan 0.000 0.528 547 K N 3.199 123.357 120.400 -0.402 0.000 2.354 547 K HA 0.324 4.644 4.320 0.000 0.000 0.257 547 K C -0.458 175.960 176.600 -0.304 0.000 1.062 547 K CA -0.274 55.845 56.287 -0.280 0.000 0.971 547 K CB 0.483 32.892 32.500 -0.151 0.000 1.305 547 K HN 0.453 nan 8.250 nan 0.000 0.449 548 F N 1.353 121.262 119.950 -0.069 0.000 2.406 548 F HA 0.101 4.628 4.527 0.000 0.000 0.327 548 F C 1.167 176.931 175.800 -0.060 0.000 1.153 548 F CA -0.415 57.541 58.000 -0.073 0.000 1.218 548 F CB 0.681 39.623 39.000 -0.096 0.000 1.215 548 F HN 0.349 nan 8.300 nan 0.000 0.570 549 E N 1.095 121.392 120.200 0.160 0.000 2.349 549 E HA 0.058 4.408 4.350 0.000 0.000 0.265 549 E C 0.832 177.465 176.600 0.054 0.000 1.064 549 E CA -0.529 55.914 56.400 0.072 0.000 0.886 549 E CB 0.930 30.657 29.700 0.045 0.000 1.036 549 E HN 0.565 nan 8.360 nan 0.000 0.413 550 M N 2.274 121.887 119.600 0.022 0.000 2.144 550 M HA -0.187 4.293 4.480 0.000 0.000 0.260 550 M C 1.174 177.470 176.300 -0.006 0.000 1.067 550 M CA 1.761 57.062 55.300 0.003 0.000 1.095 550 M CB -0.236 32.361 32.600 -0.005 0.000 1.365 550 M HN 0.639 nan 8.290 nan 0.000 0.406 551 I N -0.557 120.012 120.570 -0.001 0.000 2.226 551 I HA -0.248 3.922 4.170 0.000 0.000 0.245 551 I C 2.413 178.517 176.117 -0.023 0.000 1.100 551 I CA 1.409 62.705 61.300 -0.007 0.000 1.374 551 I CB -1.020 36.980 38.000 -0.000 0.000 1.057 551 I HN 0.230 nan 8.210 nan 0.000 0.413 552 K N 0.690 121.077 120.400 -0.020 0.000 2.062 552 K HA 0.008 4.328 4.320 0.000 0.000 0.205 552 K C 2.139 178.642 176.600 -0.162 0.000 1.051 552 K CA 1.139 57.383 56.287 -0.072 0.000 0.941 552 K CB -0.261 32.234 32.500 -0.008 0.000 0.719 552 K HN 0.305 nan 8.250 nan 0.000 0.440 553 L N 0.718 121.870 121.223 -0.119 0.000 2.012 553 L HA -0.201 4.139 4.340 0.000 0.000 0.210 553 L C 2.440 179.246 176.870 -0.106 0.000 1.073 553 L CA 1.246 56.000 54.840 -0.143 0.000 0.748 553 L CB -0.485 41.534 42.059 -0.066 0.000 0.891 553 L HN 0.116 nan 8.230 nan 0.000 0.431 554 I N -0.119 120.415 120.570 -0.061 0.000 2.286 554 I HA -0.303 3.867 4.170 0.000 0.000 0.248 554 I C 2.186 178.288 176.117 -0.026 0.000 1.115 554 I CA 1.464 62.746 61.300 -0.031 0.000 1.392 554 I CB -0.389 37.603 38.000 -0.013 0.000 1.065 554 I HN 0.313 nan 8.210 nan 0.000 0.418 555 D N 1.316 121.687 120.400 -0.049 0.000 2.117 555 D HA -0.154 4.486 4.640 0.000 0.000 0.197 555 D C 2.157 178.424 176.300 -0.055 0.000 0.987 555 D CA 1.317 55.290 54.000 -0.045 0.000 0.829 555 D CB -0.017 40.748 40.800 -0.059 0.000 0.961 555 D HN 0.268 nan 8.370 nan 0.000 0.460 556 I N 0.429 120.928 120.570 -0.118 0.000 2.208 556 I HA -0.276 3.894 4.170 0.000 0.000 0.245 556 I C 2.471 178.569 176.117 -0.031 0.000 1.097 556 I CA 1.112 62.336 61.300 -0.126 0.000 1.363 556 I CB -0.358 37.488 38.000 -0.257 0.000 1.051 556 I HN 0.043 nan 8.210 nan 0.000 0.413 557 A N 0.621 123.434 122.820 -0.013 0.000 1.883 557 A HA -0.249 4.071 4.320 0.000 0.000 0.217 557 A C 2.489 180.203 177.584 0.217 0.000 1.186 557 A CA 1.671 53.768 52.037 0.100 0.000 0.624 557 A CB -0.651 18.376 19.000 0.045 0.000 0.822 557 A HN 0.314 nan 8.150 nan 0.000 0.444 558 R N -0.495 120.074 120.500 0.115 0.000 2.073 558 R HA -0.163 4.177 4.340 0.000 0.000 0.234 558 R C 2.362 178.705 176.300 0.071 0.000 1.134 558 R CA 1.919 58.078 56.100 0.099 0.000 0.952 558 R CB -0.322 30.011 30.300 0.054 0.000 0.850 558 R HN 0.728 nan 8.270 nan 0.000 0.433 559 Q N -0.999 118.830 119.800 0.048 0.000 2.119 559 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 559 Q C 1.921 177.935 176.000 0.025 0.000 0.972 559 Q CA 1.890 57.715 55.803 0.036 0.000 0.847 559 Q CB 0.072 28.823 28.738 0.022 0.000 0.903 559 Q HN 0.347 nan 8.270 nan 0.000 0.433 560 T N 0.868 115.462 114.554 0.067 0.000 2.777 560 T HA -0.139 4.211 4.350 0.000 0.000 0.266 560 T C 1.917 176.586 174.700 -0.051 0.000 1.040 560 T CA 1.128 63.274 62.100 0.077 0.000 1.141 560 T CB -0.259 68.754 68.868 0.243 0.000 0.868 560 T HN 0.388 nan 8.240 nan 0.000 0.444 561 A N 1.409 124.235 122.820 0.010 0.000 1.865 561 A HA -0.205 4.115 4.320 0.000 0.000 0.217 561 A C 2.288 179.706 177.584 -0.276 0.000 1.191 561 A CA 2.082 53.979 52.037 -0.233 0.000 0.623 561 A CB -0.899 18.101 19.000 0.000 0.000 0.826 561 A HN 0.428 nan 8.150 nan 0.000 0.444 562 Q N -0.187 119.542 119.800 -0.118 0.000 2.112 562 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 562 Q C 1.927 177.777 176.000 -0.250 0.000 0.987 562 Q CA 2.350 58.092 55.803 -0.102 0.000 0.858 562 Q CB -0.971 27.783 28.738 0.026 0.000 0.905 562 Q HN 0.543 nan 8.270 nan 0.000 0.420 563 G N -0.431 108.211 108.800 -0.264 0.000 2.402 563 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 563 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 563 G C 1.237 175.890 174.900 -0.413 0.000 1.162 563 G CA 0.960 45.858 45.100 -0.337 0.000 0.777 563 G HN 0.266 nan 8.290 nan 0.000 0.539 564 M N 0.944 120.137 119.600 -0.678 0.000 2.159 564 M HA -0.006 4.474 4.480 0.000 0.000 0.263 564 M C 1.961 177.595 176.300 -1.109 0.000 1.063 564 M CA 1.088 55.693 55.300 -1.159 0.000 1.110 564 M CB -0.906 30.340 32.600 -2.256 0.000 1.374 564 M HN 0.274 nan 8.290 nan 0.000 0.411 565 D N -0.741 119.195 120.400 -0.774 0.000 2.117 565 D HA -0.209 4.431 4.640 0.000 0.000 0.198 565 D C 2.008 178.142 176.300 -0.276 0.000 0.982 565 D CA 1.083 54.851 54.000 -0.387 0.000 0.828 565 D CB -0.193 40.503 40.800 -0.173 0.000 0.967 565 D HN 0.354 nan 8.370 nan 0.000 0.464 566 Y N 0.962 121.025 120.300 -0.395 0.000 2.097 566 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 566 Y C 2.056 177.813 175.900 -0.237 0.000 1.152 566 Y CA 1.764 59.666 58.100 -0.329 0.000 1.136 566 Y CB -0.433 37.685 38.460 -0.570 0.000 0.975 566 Y HN 0.016 nan 8.280 nan 0.000 0.498 567 L N -0.869 120.232 121.223 -0.204 0.000 2.012 567 L HA -0.302 4.038 4.340 0.000 0.000 0.210 567 L C 2.454 179.247 176.870 -0.127 0.000 1.073 567 L CA 1.998 56.758 54.840 -0.134 0.000 0.748 567 L CB -0.902 41.157 42.059 -0.000 0.000 0.891 567 L HN 0.401 nan 8.230 nan 0.000 0.431 568 H N -0.757 118.100 119.070 -0.356 0.000 2.389 568 H HA -0.067 4.489 4.556 0.000 0.000 0.299 568 H C 2.333 177.403 175.328 -0.430 0.000 1.081 568 H CA 0.560 56.238 56.048 -0.617 0.000 1.345 568 H CB 0.137 29.305 29.762 -0.989 0.000 1.393 568 H HN 0.388 nan 8.280 nan 0.000 0.520 569 A N 1.362 124.057 122.820 -0.209 0.000 2.024 569 A HA -0.162 4.158 4.320 0.000 0.000 0.220 569 A C 1.770 179.257 177.584 -0.162 0.000 1.164 569 A CA 1.367 53.304 52.037 -0.168 0.000 0.643 569 A CB -0.114 18.773 19.000 -0.189 0.000 0.806 569 A HN 0.335 nan 8.150 nan 0.000 0.451 570 K N -0.649 119.617 120.400 -0.223 0.000 2.437 570 K HA 0.289 4.610 4.320 0.000 0.000 0.205 570 K C 0.082 176.661 176.600 -0.035 0.000 1.026 570 K CA 0.401 56.587 56.287 -0.168 0.000 1.153 570 K CB 0.303 32.631 32.500 -0.288 0.000 0.863 570 K HN 0.221 nan 8.250 nan 0.000 0.502 571 S N 0.976 116.709 115.700 0.055 0.000 3.635 571 S HA -0.138 4.332 4.470 0.000 0.000 0.328 571 S C -0.066 174.663 174.600 0.215 0.000 1.135 571 S CA 0.375 58.705 58.200 0.217 0.000 0.942 571 S CB -1.239 62.047 63.200 0.143 0.000 0.930 571 S HN 0.352 nan 8.310 nan 0.000 0.512 572 I N 1.617 122.311 120.570 0.207 0.000 2.339 572 I HA 0.444 4.614 4.170 0.000 0.000 0.290 572 I C 0.263 176.588 176.117 0.345 0.000 0.994 572 I CA -0.454 60.974 61.300 0.212 0.000 1.191 572 I CB 1.278 39.379 38.000 0.169 0.000 1.343 572 I HN 0.177 nan 8.210 nan 0.000 0.458 573 I N 5.677 126.420 120.570 0.289 0.000 2.339 573 I HA 0.148 4.318 4.170 0.000 0.000 0.290 573 I C 1.211 177.458 176.117 0.217 0.000 0.994 573 I CA -0.519 60.980 61.300 0.332 0.000 1.191 573 I CB 1.383 39.535 38.000 0.253 0.000 1.343 573 I HN 0.699 nan 8.210 nan 0.000 0.458 574 H N 7.359 126.516 119.070 0.144 0.000 2.357 574 H HA -0.018 4.538 4.556 0.000 0.000 0.301 574 H C 1.010 176.302 175.328 -0.059 0.000 1.082 574 H CA 1.661 57.683 56.048 -0.042 0.000 1.342 574 H CB 0.437 30.118 29.762 -0.136 0.000 1.389 574 H HN 0.607 nan 8.280 nan 0.000 0.511 575 R N -0.599 120.049 120.500 0.247 0.000 3.994 575 R HA -0.200 4.140 4.340 0.000 0.000 0.403 575 R C -0.401 176.018 176.300 0.199 0.000 1.126 575 R CA 1.211 57.398 56.100 0.144 0.000 1.143 575 R CB -1.392 28.740 30.300 -0.281 0.000 1.695 575 R HN 0.347 nan 8.270 nan 0.000 0.555 576 D N -0.286 120.321 120.400 0.345 0.000 2.969 576 D HA 0.158 4.798 4.640 0.000 0.000 0.317 576 D C -0.502 175.747 176.300 -0.086 0.000 1.650 576 D CA -0.262 53.837 54.000 0.164 0.000 0.789 576 D CB 0.415 41.269 40.800 0.090 0.000 1.277 576 D HN 0.097 nan 8.370 nan 0.000 0.463 577 L N 1.942 123.012 121.223 -0.257 0.000 2.525 577 L HA 0.166 4.506 4.340 0.000 0.000 0.278 577 L C -0.010 176.598 176.870 -0.438 0.000 1.218 577 L CA 1.044 55.601 54.840 -0.472 0.000 0.878 577 L CB 0.100 42.023 42.059 -0.227 0.000 1.127 577 L HN 0.263 nan 8.230 nan 0.000 0.492 578 K N 0.321 120.326 120.400 -0.657 0.000 2.870 578 K HA 0.098 4.418 4.320 0.000 0.000 0.290 578 K C 0.044 176.201 176.600 -0.738 0.000 1.070 578 K CA -0.231 55.261 56.287 -1.325 0.000 0.843 578 K CB 0.530 31.803 32.500 -2.045 0.000 1.475 578 K HN 0.321 nan 8.250 nan 0.000 0.359 579 S N -0.284 115.127 115.700 -0.482 0.000 2.522 579 S HA -0.068 4.402 4.470 0.000 0.000 0.227 579 S C 0.874 175.375 174.600 -0.165 0.000 0.986 579 S CA 0.520 58.664 58.200 -0.092 0.000 0.929 579 S CB -0.530 62.825 63.200 0.259 0.000 0.769 579 S HN 0.561 nan 8.310 nan 0.000 0.529 580 N N 2.511 121.019 118.700 -0.320 0.000 2.381 580 N HA 0.023 4.763 4.740 0.000 0.000 0.182 580 N C 0.318 175.490 175.510 -0.564 0.000 1.025 580 N CA 0.766 53.590 53.050 -0.378 0.000 0.888 580 N CB -0.263 37.950 38.487 -0.457 0.000 0.965 580 N HN 0.438 nan 8.380 nan 0.000 0.438 581 N N 0.375 118.753 118.700 -0.537 0.000 2.238 581 N HA 0.245 4.985 4.740 0.000 0.000 0.222 581 N C -0.506 174.706 175.510 -0.497 0.000 1.133 581 N CA 0.036 52.805 53.050 -0.468 0.000 0.854 581 N CB 1.080 39.428 38.487 -0.231 0.000 1.041 581 N HN 0.188 nan 8.380 nan 0.000 0.510 582 I N 1.062 121.262 120.570 -0.617 0.000 2.382 582 I HA 0.317 4.487 4.170 0.000 0.000 0.285 582 I C -0.848 175.015 176.117 -0.423 0.000 1.007 582 I CA -0.606 60.485 61.300 -0.348 0.000 1.142 582 I CB 0.592 38.477 38.000 -0.192 0.000 1.289 582 I HN -0.224 nan 8.210 nan 0.000 0.453 583 F N 6.130 126.083 119.950 0.006 0.000 2.436 583 F HA 0.439 4.966 4.527 0.000 0.000 0.340 583 F C 0.121 175.939 175.800 0.030 0.000 1.113 583 F CA -0.660 57.348 58.000 0.013 0.000 1.022 583 F CB 1.404 40.384 39.000 -0.034 0.000 1.128 583 F HN 0.239 nan 8.300 nan 0.000 0.466 584 L N 4.457 125.811 121.223 0.219 0.000 2.328 584 L HA 0.187 4.527 4.340 0.000 0.000 0.280 584 L C 0.228 177.196 176.870 0.164 0.000 1.111 584 L CA -0.224 54.701 54.840 0.141 0.000 0.909 584 L CB -0.139 41.978 42.059 0.097 0.000 1.277 584 L HN 0.625 nan 8.230 nan 0.000 0.433 585 H N 5.173 124.276 119.070 0.056 0.000 2.722 585 H HA 0.007 4.563 4.556 0.000 0.000 0.328 585 H C 0.186 175.534 175.328 0.033 0.000 1.067 585 H CA -0.219 55.842 56.048 0.021 0.000 1.447 585 H CB 1.005 30.765 29.762 -0.003 0.000 1.469 585 H HN 0.546 nan 8.280 nan 0.000 0.544 586 E N 3.357 123.240 120.200 -0.528 0.000 2.735 586 E HA -0.270 4.080 4.350 0.000 0.000 0.261 586 E C 0.265 176.782 176.600 -0.139 0.000 1.137 586 E CA 1.393 57.570 56.400 -0.372 0.000 0.754 586 E CB -1.112 28.262 29.700 -0.543 0.000 1.352 586 E HN 0.901 nan 8.360 nan 0.000 0.430 587 D N -2.306 118.069 120.400 -0.042 0.000 3.028 587 D HA -0.239 4.401 4.640 0.000 0.000 0.211 587 D C 1.076 177.357 176.300 -0.031 0.000 1.136 587 D CA 1.593 55.599 54.000 0.010 0.000 0.987 587 D CB -0.831 40.004 40.800 0.059 0.000 1.128 587 D HN 0.409 nan 8.370 nan 0.000 0.406 588 L N -3.096 118.094 121.223 -0.055 0.000 2.858 588 L HA 0.455 4.795 4.340 0.000 0.000 0.251 588 L C -0.078 176.771 176.870 -0.036 0.000 1.149 588 L CA 0.445 55.255 54.840 -0.049 0.000 0.955 588 L CB -0.481 41.555 42.059 -0.038 0.000 1.289 588 L HN -0.123 nan 8.230 nan 0.000 0.542 589 T N 0.941 115.488 114.554 -0.011 0.000 2.991 589 T HA 0.539 4.889 4.350 0.000 0.000 0.303 589 T C -0.408 174.331 174.700 0.064 0.000 1.015 589 T CA -0.298 61.823 62.100 0.035 0.000 1.007 589 T CB 2.832 71.757 68.868 0.095 0.000 1.034 589 T HN -0.123 nan 8.240 nan 0.000 0.446 590 V N 5.209 125.147 119.914 0.040 0.000 2.461 590 V HA 0.374 4.494 4.120 0.000 0.000 0.275 590 V C -0.002 176.144 176.094 0.086 0.000 1.047 590 V CA -0.338 61.992 62.300 0.050 0.000 0.955 590 V CB 0.805 32.636 31.823 0.013 0.000 0.988 590 V HN 0.630 nan 8.190 nan 0.000 0.471 591 K N 6.162 126.641 120.400 0.132 0.000 2.358 591 K HA 0.555 4.876 4.320 0.000 0.000 0.260 591 K C -0.864 175.866 176.600 0.216 0.000 0.956 591 K CA -0.533 55.843 56.287 0.150 0.000 0.834 591 K CB 2.550 35.125 32.500 0.125 0.000 1.102 591 K HN 0.467 nan 8.250 nan 0.000 0.431 592 I N 1.953 122.636 120.570 0.188 0.000 2.371 592 I HA 0.212 4.382 4.170 0.000 0.000 0.290 592 I C 0.909 177.256 176.117 0.383 0.000 1.028 592 I CA 0.010 61.426 61.300 0.195 0.000 1.345 592 I CB 1.266 39.327 38.000 0.101 0.000 1.407 592 I HN 0.643 nan 8.210 nan 0.000 0.501 593 G N 3.106 112.163 108.800 0.427 0.000 2.735 593 G HA2 0.429 4.389 3.960 0.000 0.000 0.301 593 G HA3 0.429 4.389 3.960 0.000 0.000 0.301 593 G C -0.991 174.120 174.900 0.352 0.000 1.279 593 G CA -0.314 45.097 45.100 0.518 0.000 1.019 593 G HN 0.612 nan 8.290 nan 0.000 0.497 594 D N -1.612 118.997 120.400 0.350 0.000 4.693 594 D HA -0.164 4.476 4.640 0.000 0.000 0.242 594 D C -0.523 175.660 176.300 -0.195 0.000 1.084 594 D CA 0.329 54.426 54.000 0.163 0.000 1.227 594 D CB -0.839 40.038 40.800 0.128 0.000 0.779 594 D HN 0.225 nan 8.370 nan 0.000 0.380 595 F N 0.776 120.669 119.950 -0.095 0.000 2.668 595 F HA 0.343 4.870 4.527 0.000 0.000 0.301 595 F C 2.194 177.914 175.800 -0.133 0.000 1.106 595 F CA 0.151 58.018 58.000 -0.222 0.000 1.289 595 F CB 0.656 39.542 39.000 -0.190 0.000 1.006 595 F HN 0.382 nan 8.300 nan 0.000 0.535 596 G N 0.520 109.374 108.800 0.090 0.000 2.469 596 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 596 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 596 G C 1.475 176.503 174.900 0.214 0.000 1.136 596 G CA 0.873 46.100 45.100 0.213 0.000 0.759 596 G HN 0.398 nan 8.290 nan 0.000 0.562 597 L N 0.475 121.724 121.223 0.043 0.000 2.607 597 L HA 0.409 4.749 4.340 0.000 0.000 0.228 597 L C 1.625 178.427 176.870 -0.114 0.000 1.123 597 L CA -0.397 54.438 54.840 -0.008 0.000 0.890 597 L CB 0.048 42.063 42.059 -0.073 0.000 1.103 597 L HN 0.210 nan 8.230 nan 0.000 0.468 598 A N 0.234 122.972 122.820 -0.136 0.000 2.366 598 A HA 0.543 4.863 4.320 0.000 0.000 0.249 598 A C 0.194 177.754 177.584 -0.040 0.000 1.084 598 A CA 0.226 52.199 52.037 -0.106 0.000 0.794 598 A CB 0.258 19.244 19.000 -0.024 0.000 1.034 598 A HN 0.183 nan 8.150 nan 0.000 0.491 599 T N -0.128 114.420 114.554 -0.010 0.000 2.916 599 T HA 0.621 4.971 4.350 0.000 0.000 0.292 599 T C -0.258 174.461 174.700 0.032 0.000 1.055 599 T CA -0.474 61.623 62.100 -0.005 0.000 1.009 599 T CB 1.534 70.390 68.868 -0.019 0.000 1.118 599 T HN 0.596 nan 8.240 nan 0.000 0.497 614 S N -0.262 115.432 115.700 -0.010 0.000 2.604 614 S HA 0.837 5.307 4.470 0.000 0.000 0.296 614 S C -1.007 173.592 174.600 -0.002 0.000 1.097 614 S CA 0.163 58.348 58.200 -0.025 0.000 0.883 614 S CB 1.463 64.616 63.200 -0.078 0.000 1.081 614 S HN 0.788 nan 8.310 nan 0.000 0.448 615 G N 1.881 110.689 108.800 0.013 0.000 2.717 615 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 615 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 615 G C 0.009 174.956 174.900 0.079 0.000 1.424 615 G CA 0.026 45.154 45.100 0.048 0.000 1.033 615 G HN 0.618 nan 8.290 nan 0.000 0.577 616 S N 0.894 116.665 115.700 0.118 0.000 2.357 616 S HA 0.247 4.717 4.470 0.000 0.000 0.209 616 S C 2.182 176.961 174.600 0.297 0.000 1.023 616 S CA 1.672 59.997 58.200 0.208 0.000 0.933 616 S CB -0.585 62.731 63.200 0.192 0.000 0.897 616 S HN 1.768 nan 8.310 nan 0.000 0.529 617 I N -2.304 118.445 120.570 0.297 0.000 4.186 617 I HA -0.287 3.883 4.170 0.000 0.000 0.098 617 I C 0.959 177.197 176.117 0.202 0.000 0.491 617 I CA 1.002 62.434 61.300 0.219 0.000 1.215 617 I CB -1.343 36.739 38.000 0.138 0.000 1.077 617 I HN 0.336 nan 8.210 nan 0.000 0.178 618 L N 0.720 122.022 121.223 0.132 0.000 2.261 618 L HA -0.073 4.268 4.340 0.000 0.000 0.216 618 L C 1.986 178.671 176.870 -0.309 0.000 1.114 618 L CA 2.395 57.102 54.840 -0.221 0.000 0.777 618 L CB -0.966 40.666 42.059 -0.712 0.000 0.910 618 L HN 0.626 nan 8.230 nan 0.000 0.440 619 W N -2.604 118.771 121.300 0.126 0.000 3.127 619 W HA 0.257 4.917 4.660 0.000 0.000 0.344 619 W C 0.638 177.338 176.519 0.300 0.000 1.151 619 W CA -0.654 56.781 57.345 0.151 0.000 1.765 619 W CB -0.051 29.468 29.460 0.099 0.000 1.085 619 W HN 0.040 nan 8.180 nan 0.000 0.596 620 M N 1.286 121.146 119.600 0.432 0.000 2.227 620 M HA 0.293 4.773 4.480 0.000 0.000 0.349 620 M C 0.693 177.059 176.300 0.110 0.000 1.443 620 M CA 0.036 55.502 55.300 0.277 0.000 1.110 620 M CB 0.792 33.494 32.600 0.170 0.000 1.773 620 M HN -0.189 nan 8.290 nan 0.000 0.463 621 A N 6.612 129.351 122.820 -0.136 0.000 2.425 621 A HA 0.292 4.612 4.320 0.000 0.000 0.242 621 A C -1.882 175.405 177.584 -0.495 0.000 1.077 621 A CA -1.258 50.270 52.037 -0.849 0.000 0.781 621 A CB -0.365 18.266 19.000 -0.615 0.000 1.020 621 A HN 0.673 nan 8.150 nan 0.000 0.494 622 P HA -0.223 nan 4.420 nan 0.000 0.216 622 P C 0.911 178.062 177.300 -0.249 0.000 1.153 622 P CA 2.018 64.929 63.100 -0.315 0.000 0.858 622 P CB -0.002 31.522 31.700 -0.293 0.000 0.789 623 E N -0.718 119.330 120.200 -0.252 0.000 2.130 623 E HA -0.148 4.202 4.350 0.000 0.000 0.196 623 E C 1.884 178.350 176.600 -0.223 0.000 0.998 623 E CA 1.170 57.446 56.400 -0.207 0.000 0.806 623 E CB -1.335 28.250 29.700 -0.192 0.000 0.738 623 E HN 0.074 nan 8.360 nan 0.000 0.459 624 V N 1.018 120.769 119.914 -0.271 0.000 2.379 624 V HA -0.169 3.951 4.120 0.000 0.000 0.245 624 V C 2.249 178.230 176.094 -0.187 0.000 1.044 624 V CA 1.285 63.391 62.300 -0.323 0.000 1.036 624 V CB -0.336 31.259 31.823 -0.379 0.000 0.664 624 V HN 0.262 nan 8.190 nan 0.000 0.453 625 I N 0.585 121.068 120.570 -0.145 0.000 2.163 625 I HA -0.188 3.982 4.170 0.000 0.000 0.243 625 I C 1.704 177.775 176.117 -0.076 0.000 1.085 625 I CA 1.321 62.570 61.300 -0.085 0.000 1.347 625 I CB -0.122 37.824 38.000 -0.089 0.000 1.044 625 I HN 0.367 nan 8.210 nan 0.000 0.408 626 R N 1.731 122.169 120.500 -0.104 0.000 3.171 626 R HA 0.227 4.567 4.340 0.000 0.000 0.241 626 R C -0.294 175.960 176.300 -0.077 0.000 1.421 626 R CA -0.413 55.638 56.100 -0.081 0.000 1.444 626 R CB -0.008 30.233 30.300 -0.099 0.000 1.247 626 R HN 0.108 nan 8.270 nan 0.000 0.636 627 M N 3.845 123.410 119.600 -0.059 0.000 3.302 627 M HA -0.119 4.361 4.480 0.000 0.000 0.304 627 M C 0.600 176.871 176.300 -0.048 0.000 1.790 627 M CA 0.907 56.174 55.300 -0.055 0.000 1.606 627 M CB -0.380 32.209 32.600 -0.018 0.000 1.743 627 M HN 0.604 nan 8.290 nan 0.000 0.485 628 Q N 0.942 120.702 119.800 -0.067 0.000 2.389 628 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 628 Q C 0.272 176.246 176.000 -0.043 0.000 0.944 628 Q CA 0.858 56.627 55.803 -0.057 0.000 0.908 628 Q CB 0.306 29.001 28.738 -0.073 0.000 1.002 628 Q HN 0.690 nan 8.270 nan 0.000 0.493 629 D N -1.028 119.348 120.400 -0.040 0.000 3.236 629 D HA 0.128 4.768 4.640 0.000 0.000 0.325 629 D C 0.142 176.437 176.300 -0.007 0.000 1.352 629 D CA -0.693 53.294 54.000 -0.022 0.000 0.979 629 D CB 0.219 41.005 40.800 -0.023 0.000 1.410 629 D HN -0.067 nan 8.370 nan 0.000 0.588 630 K N -0.252 120.150 120.400 0.004 0.000 2.063 630 K HA -0.079 4.241 4.320 0.000 0.000 0.208 630 K C 0.597 177.225 176.600 0.046 0.000 1.048 630 K CA 1.143 57.444 56.287 0.025 0.000 0.928 630 K CB -0.302 32.210 32.500 0.019 0.000 0.713 630 K HN 0.305 nan 8.250 nan 0.000 0.442 631 N N 0.567 119.281 118.700 0.023 0.000 2.841 631 N HA 0.111 4.851 4.740 0.000 0.000 0.257 631 N C -2.169 173.329 175.510 -0.019 0.000 1.396 631 N CA -1.187 51.889 53.050 0.042 0.000 0.823 631 N CB 1.276 39.785 38.487 0.037 0.000 1.162 631 N HN -0.072 nan 8.380 nan 0.000 0.503 632 P HA -0.142 nan 4.420 nan 0.000 0.221 632 P C -0.286 176.857 177.300 -0.263 0.000 1.150 632 P CA 0.914 63.876 63.100 -0.231 0.000 0.800 632 P CB 0.148 31.632 31.700 -0.359 0.000 0.787 633 Y N 1.278 121.574 120.300 -0.007 0.000 2.411 633 Y HA 0.269 4.819 4.550 0.000 0.000 0.333 633 Y C 1.492 177.375 175.900 -0.028 0.000 1.186 633 Y CA 0.566 58.673 58.100 0.011 0.000 1.381 633 Y CB 0.522 38.999 38.460 0.028 0.000 1.273 633 Y HN 0.065 nan 8.280 nan 0.000 0.546 634 S N 0.991 116.779 115.700 0.146 0.000 2.645 634 S HA 0.278 4.748 4.470 0.000 0.000 0.268 634 S C -0.006 174.645 174.600 0.086 0.000 1.110 634 S CA -1.107 57.077 58.200 -0.028 0.000 0.823 634 S CB -0.108 63.047 63.200 -0.075 0.000 1.091 634 S HN 0.581 nan 8.310 nan 0.000 0.466 635 F N 0.857 120.743 119.950 -0.108 0.000 2.154 635 F HA -0.230 4.297 4.527 0.000 0.000 0.301 635 F C 2.811 178.668 175.800 0.095 0.000 1.087 635 F CA 1.508 59.371 58.000 -0.229 0.000 1.274 635 F CB -0.272 38.507 39.000 -0.369 0.000 1.009 635 F HN 0.586 nan 8.300 nan 0.000 0.485 636 Q N 0.473 120.406 119.800 0.220 0.000 2.096 636 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 636 Q C 2.404 178.527 176.000 0.205 0.000 0.982 636 Q CA 2.233 58.135 55.803 0.166 0.000 0.850 636 Q CB -0.363 28.420 28.738 0.075 0.000 0.901 636 Q HN 0.420 nan 8.270 nan 0.000 0.422 637 S N -0.176 115.643 115.700 0.198 0.000 2.406 637 S HA -0.122 4.348 4.470 0.000 0.000 0.228 637 S C 1.371 176.188 174.600 0.361 0.000 1.020 637 S CA 1.085 59.418 58.200 0.221 0.000 0.965 637 S CB -0.216 63.063 63.200 0.132 0.000 0.798 637 S HN 0.209 nan 8.310 nan 0.000 0.488 638 D N 1.810 122.464 120.400 0.424 0.000 2.104 638 D HA -0.047 4.593 4.640 0.000 0.000 0.194 638 D C 2.069 178.681 176.300 0.520 0.000 0.994 638 D CA 1.051 55.354 54.000 0.504 0.000 0.830 638 D CB -0.605 40.608 40.800 0.688 0.000 0.959 638 D HN 0.296 nan 8.370 nan 0.000 0.452 639 V N 0.435 120.611 119.914 0.436 0.000 2.392 639 V HA -0.275 3.845 4.120 0.000 0.000 0.249 639 V C 2.123 178.393 176.094 0.293 0.000 1.059 639 V CA 1.444 63.859 62.300 0.193 0.000 1.051 639 V CB -0.628 31.164 31.823 -0.052 0.000 0.658 639 V HN 0.244 nan 8.190 nan 0.000 0.455 640 Y N 1.222 121.638 120.300 0.194 0.000 2.145 640 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 640 Y C 2.415 178.450 175.900 0.226 0.000 1.145 640 Y CA 1.603 59.804 58.100 0.167 0.000 1.148 640 Y CB -0.554 37.976 38.460 0.116 0.000 0.981 640 Y HN 0.153 nan 8.280 nan 0.000 0.507 641 A N 0.186 123.249 122.820 0.405 0.000 1.892 641 A HA -0.289 4.031 4.320 0.000 0.000 0.218 641 A C 2.199 179.984 177.584 0.335 0.000 1.188 641 A CA 1.864 54.136 52.037 0.392 0.000 0.631 641 A CB -1.701 17.529 19.000 0.384 0.000 0.822 641 A HN 0.665 nan 8.150 nan 0.000 0.447 642 F N 1.252 121.323 119.950 0.201 0.000 2.120 642 F HA -0.129 4.398 4.527 0.000 0.000 0.300 642 F C 2.311 178.164 175.800 0.088 0.000 1.095 642 F CA 1.627 59.735 58.000 0.181 0.000 1.249 642 F CB -0.748 38.447 39.000 0.324 0.000 0.995 642 F HN 0.209 nan 8.300 nan 0.000 0.480 643 G N 0.940 109.769 108.800 0.049 0.000 2.469 643 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 643 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 643 G C 1.641 176.407 174.900 -0.222 0.000 1.150 643 G CA 1.148 46.156 45.100 -0.155 0.000 0.763 643 G HN 0.393 nan 8.290 nan 0.000 0.561 644 I N 1.176 121.608 120.570 -0.231 0.000 2.546 644 I HA -0.070 4.100 4.170 0.000 0.000 0.255 644 I C 2.951 179.072 176.117 0.006 0.000 1.163 644 I CA 0.958 62.131 61.300 -0.212 0.000 1.457 644 I CB -0.637 37.144 38.000 -0.365 0.000 1.092 644 I HN 0.218 nan 8.210 nan 0.000 0.434 645 V N -0.065 119.898 119.914 0.081 0.000 2.719 645 V HA -0.091 4.029 4.120 0.000 0.000 0.252 645 V C 2.229 178.247 176.094 -0.127 0.000 1.065 645 V CA 0.996 63.344 62.300 0.081 0.000 1.086 645 V CB -0.254 31.618 31.823 0.081 0.000 0.700 645 V HN 0.271 nan 8.190 nan 0.000 0.467 646 L N -0.758 120.274 121.223 -0.319 0.000 2.083 646 L HA -0.145 4.196 4.340 0.000 0.000 0.209 646 L C 2.583 179.386 176.870 -0.111 0.000 1.083 646 L CA 2.538 57.211 54.840 -0.279 0.000 0.752 646 L CB -0.795 41.075 42.059 -0.315 0.000 0.899 646 L HN 0.534 nan 8.230 nan 0.000 0.433 647 Y N 1.098 121.285 120.300 -0.187 0.000 2.181 647 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 647 Y C 2.465 178.301 175.900 -0.106 0.000 1.146 647 Y CA 1.765 59.773 58.100 -0.154 0.000 1.164 647 Y CB -0.045 38.291 38.460 -0.208 0.000 0.982 647 Y HN 0.193 nan 8.280 nan 0.000 0.515 648 E N 0.165 120.408 120.200 0.073 0.000 2.077 648 E HA -0.200 4.150 4.350 0.000 0.000 0.193 648 E C 2.172 178.750 176.600 -0.038 0.000 0.989 648 E CA 1.505 57.947 56.400 0.070 0.000 0.800 648 E CB -0.269 29.578 29.700 0.246 0.000 0.746 648 E HN 0.508 nan 8.360 nan 0.000 0.452 649 L N 0.181 121.365 121.223 -0.065 0.000 2.046 649 L HA -0.164 4.176 4.340 0.000 0.000 0.208 649 L C 2.426 179.236 176.870 -0.100 0.000 1.077 649 L CA 0.758 55.549 54.840 -0.081 0.000 0.747 649 L CB -0.273 41.720 42.059 -0.109 0.000 0.896 649 L HN 0.219 nan 8.230 nan 0.000 0.432 650 M N -0.991 118.519 119.600 -0.150 0.000 2.447 650 M HA -0.006 4.474 4.480 0.000 0.000 0.264 650 M C 2.090 178.268 176.300 -0.203 0.000 1.095 650 M CA 1.414 56.622 55.300 -0.154 0.000 1.125 650 M CB -0.980 31.533 32.600 -0.146 0.000 1.389 650 M HN 0.413 nan 8.290 nan 0.000 0.459 651 T N -4.394 109.975 114.554 -0.307 0.000 2.975 651 T HA 0.360 4.710 4.350 0.000 0.000 0.257 651 T C 1.403 175.978 174.700 -0.208 0.000 1.003 651 T CA 0.727 62.622 62.100 -0.342 0.000 0.932 651 T CB 0.220 68.666 68.868 -0.704 0.000 1.087 651 T HN 0.468 nan 8.240 nan 0.000 0.512 652 G N 1.024 109.738 108.800 -0.144 0.000 2.179 652 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 652 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 652 G C -0.257 174.662 174.900 0.031 0.000 1.010 652 G CA 0.591 45.660 45.100 -0.052 0.000 0.736 652 G HN 0.866 nan 8.290 nan 0.000 0.513 653 Q N -1.299 118.509 119.800 0.014 0.000 2.389 653 Q HA 0.696 5.036 4.340 0.000 0.000 0.277 653 Q C 0.105 176.124 176.000 0.032 0.000 1.082 653 Q CA -1.006 54.815 55.803 0.031 0.000 0.810 653 Q CB 1.511 30.211 28.738 -0.063 0.000 1.374 653 Q HN 0.252 nan 8.270 nan 0.000 0.422 654 L N 4.176 125.280 121.223 -0.198 0.000 2.417 654 L HA 0.397 4.738 4.340 0.000 0.000 0.268 654 L C -1.914 174.877 176.870 -0.131 0.000 1.158 654 L CA -1.663 53.024 54.840 -0.254 0.000 0.819 654 L CB 0.404 42.213 42.059 -0.417 0.000 1.112 654 L HN 0.516 nan 8.230 nan 0.000 0.458 655 P HA -0.002 nan 4.420 nan 0.000 0.272 655 P C -1.074 175.842 177.300 -0.641 0.000 1.223 655 P CA 0.044 62.651 63.100 -0.822 0.000 0.784 655 P CB 0.413 31.105 31.700 -1.680 0.000 0.923 656 Y N -0.971 119.259 120.300 -0.117 0.000 4.134 656 Y HA -0.206 4.344 4.550 0.000 0.000 0.234 656 Y C 1.590 177.463 175.900 -0.044 0.000 1.200 656 Y CA 0.566 58.618 58.100 -0.080 0.000 1.958 656 Y CB -3.429 34.972 38.460 -0.099 0.000 1.605 656 Y HN 0.460 nan 8.280 nan 0.000 0.690 657 S N -0.313 115.424 115.700 0.062 0.000 2.515 657 S HA -0.085 4.385 4.470 0.000 0.000 0.231 657 S C 1.309 175.935 174.600 0.043 0.000 0.987 657 S CA 0.806 59.024 58.200 0.030 0.000 0.936 657 S CB -0.161 63.042 63.200 0.005 0.000 0.766 657 S HN 0.671 nan 8.310 nan 0.000 0.528 658 N N 0.974 119.711 118.700 0.061 0.000 2.214 658 N HA 0.220 4.960 4.740 0.000 0.000 0.214 658 N C -0.350 175.187 175.510 0.045 0.000 1.132 658 N CA -0.319 52.759 53.050 0.046 0.000 0.856 658 N CB -0.040 38.473 38.487 0.044 0.000 1.020 658 N HN 0.442 nan 8.380 nan 0.000 0.509 659 I N 1.718 122.322 120.570 0.056 0.000 2.382 659 I HA 0.176 4.346 4.170 0.000 0.000 0.286 659 I C 0.627 176.769 176.117 0.041 0.000 1.002 659 I CA -0.702 60.624 61.300 0.043 0.000 1.135 659 I CB 1.555 39.578 38.000 0.039 0.000 1.288 659 I HN 0.127 nan 8.210 nan 0.000 0.448 660 N N 4.661 123.379 118.700 0.030 0.000 2.268 660 N HA 0.006 4.746 4.740 0.000 0.000 0.204 660 N C -0.033 175.493 175.510 0.027 0.000 1.124 660 N CA -0.172 52.895 53.050 0.028 0.000 0.838 660 N CB 0.414 38.915 38.487 0.022 0.000 0.994 660 N HN 0.522 nan 8.380 nan 0.000 0.489 661 N N 1.443 120.159 118.700 0.026 0.000 2.443 661 N HA 0.118 4.858 4.740 0.000 0.000 0.269 661 N C 0.364 175.889 175.510 0.026 0.000 0.985 661 N CA -0.333 52.730 53.050 0.022 0.000 0.921 661 N CB 2.206 40.703 38.487 0.016 0.000 1.195 661 N HN 0.110 nan 8.380 nan 0.000 0.492 662 R N 2.886 123.404 120.500 0.029 0.000 2.073 662 R HA -0.171 4.169 4.340 0.000 0.000 0.234 662 R C 1.233 177.552 176.300 0.032 0.000 1.134 662 R CA 2.157 58.279 56.100 0.036 0.000 0.952 662 R CB -0.128 30.196 30.300 0.039 0.000 0.850 662 R HN 0.696 nan 8.270 nan 0.000 0.433 663 D N -0.317 120.099 120.400 0.026 0.000 2.106 663 D HA -0.233 4.407 4.640 0.000 0.000 0.191 663 D C 1.847 178.177 176.300 0.050 0.000 0.997 663 D CA 1.518 55.533 54.000 0.025 0.000 0.834 663 D CB 0.060 40.858 40.800 -0.003 0.000 0.956 663 D HN 0.170 nan 8.370 nan 0.000 0.448 664 Q N -0.039 119.786 119.800 0.043 0.000 2.152 664 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 664 Q C 2.605 178.643 176.000 0.064 0.000 0.985 664 Q CA 1.024 56.876 55.803 0.082 0.000 0.863 664 Q CB -0.357 28.411 28.738 0.051 0.000 0.904 664 Q HN 0.570 nan 8.270 nan 0.000 0.422 665 I N 0.682 121.251 120.570 -0.003 0.000 2.202 665 I HA -0.261 3.909 4.170 0.000 0.000 0.242 665 I C 2.404 178.472 176.117 -0.082 0.000 1.091 665 I CA 0.891 62.126 61.300 -0.108 0.000 1.368 665 I CB -0.548 37.404 38.000 -0.079 0.000 1.058 665 I HN 0.184 nan 8.210 nan 0.000 0.410 666 I N -0.976 119.597 120.570 0.006 0.000 2.127 666 I HA -0.321 3.849 4.170 0.000 0.000 0.241 666 I C 2.631 178.769 176.117 0.034 0.000 1.075 666 I CA 1.742 63.054 61.300 0.020 0.000 1.334 666 I CB -0.911 37.118 38.000 0.049 0.000 1.040 666 I HN 0.067 nan 8.210 nan 0.000 0.405 667 F N 2.106 122.004 119.950 -0.087 0.000 2.046 667 F HA -0.177 4.351 4.527 0.000 0.000 0.297 667 F C 2.360 178.066 175.800 -0.156 0.000 1.123 667 F CA 1.974 59.917 58.000 -0.097 0.000 1.199 667 F CB -0.456 38.514 39.000 -0.051 0.000 0.972 667 F HN -0.040 nan 8.300 nan 0.000 0.474 668 M N -0.680 118.783 119.600 -0.229 0.000 2.296 668 M HA -0.130 4.350 4.480 0.000 0.000 0.265 668 M C 1.918 177.970 176.300 -0.412 0.000 1.064 668 M CA 0.926 55.981 55.300 -0.409 0.000 1.109 668 M CB -0.382 32.159 32.600 -0.100 0.000 1.396 668 M HN 0.075 nan 8.290 nan 0.000 0.430 669 V N 0.053 119.774 119.914 -0.321 0.000 2.488 669 V HA -0.085 4.035 4.120 0.000 0.000 0.246 669 V C 2.596 178.516 176.094 -0.290 0.000 1.046 669 V CA 1.964 64.101 62.300 -0.271 0.000 1.053 669 V CB -1.377 30.330 31.823 -0.195 0.000 0.679 669 V HN 0.579 nan 8.190 nan 0.000 0.458 670 G N 0.391 109.014 108.800 -0.295 0.000 2.476 670 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 670 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 670 G C 1.636 176.286 174.900 -0.418 0.000 1.164 670 G CA 0.655 45.577 45.100 -0.297 0.000 0.768 670 G HN 0.388 nan 8.290 nan 0.000 0.560 671 R N 0.057 120.138 120.500 -0.698 0.000 2.300 671 R HA 0.168 4.508 4.340 0.000 0.000 0.199 671 R C 1.782 177.611 176.300 -0.784 0.000 0.920 671 R CA 0.736 56.299 56.100 -0.895 0.000 1.046 671 R CB 0.177 29.512 30.300 -1.609 0.000 0.984 671 R HN 0.511 nan 8.270 nan 0.000 0.493 672 G N 0.640 109.105 108.800 -0.559 0.000 2.157 672 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 672 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 672 G C 0.685 175.520 174.900 -0.108 0.000 0.979 672 G CA 0.225 45.158 45.100 -0.278 0.000 0.650 672 G HN 0.466 nan 8.290 nan 0.000 0.529 673 Y N -0.692 119.488 120.300 -0.200 0.000 2.314 673 Y HA 0.316 4.866 4.550 0.000 0.000 0.293 673 Y C 1.861 177.677 175.900 -0.141 0.000 1.129 673 Y CA 0.269 58.271 58.100 -0.163 0.000 1.201 673 Y CB 0.276 38.618 38.460 -0.197 0.000 0.999 673 Y HN 0.259 nan 8.280 nan 0.000 0.541 674 L N 0.982 122.179 121.223 -0.044 0.000 2.334 674 L HA 0.443 4.783 4.340 0.000 0.000 0.275 674 L C -0.374 176.438 176.870 -0.096 0.000 1.036 674 L CA -0.270 54.493 54.840 -0.128 0.000 0.807 674 L CB 1.642 43.503 42.059 -0.330 0.000 1.231 674 L HN 0.079 nan 8.230 nan 0.000 0.438 675 S N 3.048 118.743 115.700 -0.008 0.000 2.578 675 S HA 0.572 5.042 4.470 0.000 0.000 0.272 675 S C -3.008 171.699 174.600 0.177 0.000 1.145 675 S CA -1.127 57.137 58.200 0.107 0.000 0.835 675 S CB 1.499 64.740 63.200 0.069 0.000 1.104 675 S HN 0.369 nan 8.310 nan 0.000 0.458 676 P HA 0.248 nan 4.420 nan 0.000 0.268 676 P C -0.955 176.335 177.300 -0.016 0.000 1.204 676 P CA 0.147 63.156 63.100 -0.152 0.000 0.768 676 P CB 0.191 31.506 31.700 -0.642 0.000 0.842 677 D N 3.172 123.611 120.400 0.065 0.000 2.398 677 D HA 0.010 4.650 4.640 0.000 0.000 0.250 677 D C 0.956 177.375 176.300 0.199 0.000 1.287 677 D CA 0.174 54.251 54.000 0.129 0.000 0.992 677 D CB -0.009 40.866 40.800 0.124 0.000 1.071 677 D HN 0.270 nan 8.370 nan 0.000 0.514 678 L N 2.289 123.596 121.223 0.140 0.000 2.551 678 L HA -0.086 4.255 4.340 0.000 0.000 0.228 678 L C 2.197 179.105 176.870 0.063 0.000 1.153 678 L CA 0.077 54.993 54.840 0.126 0.000 0.851 678 L CB -0.277 41.831 42.059 0.082 0.000 0.959 678 L HN 0.263 nan 8.230 nan 0.000 0.451 679 S N 0.466 116.198 115.700 0.054 0.000 2.407 679 S HA -0.208 4.262 4.470 0.000 0.000 0.235 679 S C 1.799 176.401 174.600 0.004 0.000 1.036 679 S CA 1.467 59.682 58.200 0.025 0.000 1.013 679 S CB -0.137 63.079 63.200 0.027 0.000 0.820 679 S HN 0.464 nan 8.310 nan 0.000 0.476 680 K N 1.436 121.839 120.400 0.004 0.000 2.525 680 K HA 0.058 4.378 4.320 0.000 0.000 0.192 680 K C 0.380 176.910 176.600 -0.117 0.000 1.029 680 K CA 0.057 56.314 56.287 -0.051 0.000 1.029 680 K CB -0.173 32.298 32.500 -0.049 0.000 0.814 680 K HN 0.394 nan 8.250 nan 0.000 0.503 681 V N 1.439 121.290 119.914 -0.104 0.000 2.485 681 V HA 0.042 4.162 4.120 0.000 0.000 0.287 681 V C 0.396 176.438 176.094 -0.086 0.000 1.022 681 V CA -0.955 61.270 62.300 -0.125 0.000 1.067 681 V CB 0.098 31.871 31.823 -0.083 0.000 0.967 681 V HN 0.298 nan 8.190 nan 0.000 0.479 682 R N 3.843 124.287 120.500 -0.094 0.000 2.811 682 R HA 0.105 4.445 4.340 0.000 0.000 0.265 682 R C 1.263 177.536 176.300 -0.046 0.000 1.026 682 R CA 0.483 56.544 56.100 -0.065 0.000 1.142 682 R CB 0.345 30.608 30.300 -0.062 0.000 1.027 682 R HN 0.935 nan 8.270 nan 0.000 0.465 683 S N 0.823 116.502 115.700 -0.034 0.000 2.447 683 S HA -0.184 4.286 4.470 0.000 0.000 0.233 683 S C 1.089 175.676 174.600 -0.021 0.000 1.006 683 S CA 1.054 59.239 58.200 -0.025 0.000 0.957 683 S CB -0.678 62.509 63.200 -0.020 0.000 0.773 683 S HN 0.899 nan 8.310 nan 0.000 0.507 684 N N -0.114 118.573 118.700 -0.022 0.000 2.251 684 N HA 0.173 4.913 4.740 0.000 0.000 0.217 684 N C 0.045 175.543 175.510 -0.019 0.000 1.124 684 N CA -0.425 52.614 53.050 -0.017 0.000 0.843 684 N CB -0.046 38.432 38.487 -0.014 0.000 1.024 684 N HN 0.278 nan 8.380 nan 0.000 0.501 685 C N 2.535 121.820 119.300 -0.026 0.000 2.651 685 C HA 0.239 4.699 4.460 0.000 0.000 0.410 685 C C -1.823 173.157 174.990 -0.017 0.000 1.372 685 C CA -1.548 57.454 59.018 -0.027 0.000 1.707 685 C CB -0.438 27.278 27.740 -0.039 0.000 2.501 685 C HN 0.405 nan 8.230 nan 0.000 0.598 686 P HA 0.106 nan 4.420 nan 0.000 0.268 686 P C 0.576 177.874 177.300 -0.003 0.000 1.208 686 P CA 0.029 63.126 63.100 -0.005 0.000 0.777 686 P CB 0.514 32.213 31.700 -0.001 0.000 0.875 687 K N 1.664 122.064 120.400 -0.000 0.000 2.057 687 K HA -0.131 4.189 4.320 0.000 0.000 0.207 687 K C 1.871 178.475 176.600 0.006 0.000 1.049 687 K CA 1.835 58.124 56.287 0.002 0.000 0.931 687 K CB -1.001 31.501 32.500 0.003 0.000 0.714 687 K HN 0.501 nan 8.250 nan 0.000 0.440 688 A N 1.132 123.957 122.820 0.008 0.000 1.978 688 A HA -0.187 4.133 4.320 0.000 0.000 0.220 688 A C 2.170 179.763 177.584 0.016 0.000 1.170 688 A CA 1.710 53.755 52.037 0.013 0.000 0.636 688 A CB -0.329 18.680 19.000 0.015 0.000 0.810 688 A HN 0.269 nan 8.150 nan 0.000 0.448 689 M N -0.386 119.221 119.600 0.011 0.000 2.193 689 M HA 0.048 4.528 4.480 0.000 0.000 0.265 689 M C 1.859 178.161 176.300 0.005 0.000 1.071 689 M CA 1.935 57.241 55.300 0.010 0.000 1.140 689 M CB -0.363 32.236 32.600 -0.002 0.000 1.369 689 M HN 0.345 nan 8.290 nan 0.000 0.423 690 K N -0.624 119.777 120.400 0.001 0.000 2.147 690 K HA -0.174 4.146 4.320 0.000 0.000 0.205 690 K C 2.303 178.910 176.600 0.012 0.000 1.049 690 K CA 1.293 57.582 56.287 0.003 0.000 0.936 690 K CB -0.092 32.408 32.500 0.001 0.000 0.722 690 K HN 0.353 nan 8.250 nan 0.000 0.446 691 R N 0.315 120.823 120.500 0.014 0.000 2.119 691 R HA -0.060 4.280 4.340 0.000 0.000 0.222 691 R C 2.233 178.546 176.300 0.023 0.000 1.088 691 R CA 0.663 56.774 56.100 0.017 0.000 0.984 691 R CB -0.040 30.269 30.300 0.016 0.000 0.884 691 R HN 0.171 nan 8.270 nan 0.000 0.447 692 L N 0.437 121.677 121.223 0.027 0.000 2.131 692 L HA 0.003 4.343 4.340 0.000 0.000 0.206 692 L C 2.176 179.072 176.870 0.042 0.000 1.087 692 L CA 1.450 56.314 54.840 0.041 0.000 0.767 692 L CB -0.238 41.857 42.059 0.060 0.000 0.917 692 L HN 0.202 nan 8.230 nan 0.000 0.441 693 M N -0.795 118.820 119.600 0.025 0.000 2.086 693 M HA -0.187 4.294 4.480 0.000 0.000 0.261 693 M C 2.175 178.481 176.300 0.010 0.000 1.067 693 M CA 2.070 57.374 55.300 0.006 0.000 1.116 693 M CB -0.165 32.435 32.600 -0.000 0.000 1.348 693 M HN 0.384 nan 8.290 nan 0.000 0.407 694 A N -0.077 122.755 122.820 0.020 0.000 1.972 694 A HA -0.146 4.174 4.320 0.000 0.000 0.219 694 A C 1.833 179.437 177.584 0.032 0.000 1.169 694 A CA 1.549 53.601 52.037 0.025 0.000 0.635 694 A CB -0.621 18.394 19.000 0.026 0.000 0.810 694 A HN 0.539 nan 8.150 nan 0.000 0.446 695 E N -0.398 119.821 120.200 0.031 0.000 2.072 695 E HA -0.148 4.202 4.350 0.000 0.000 0.191 695 E C 2.091 178.718 176.600 0.045 0.000 0.985 695 E CA 1.240 57.660 56.400 0.033 0.000 0.801 695 E CB -0.820 28.894 29.700 0.024 0.000 0.750 695 E HN 0.631 nan 8.360 nan 0.000 0.452 696 C N 0.306 119.633 119.300 0.045 0.000 2.446 696 C HA 0.029 4.489 4.460 0.000 0.000 0.279 696 C C 2.440 177.482 174.990 0.087 0.000 1.366 696 C CA 0.200 59.254 59.018 0.061 0.000 1.763 696 C CB -0.792 26.999 27.740 0.085 0.000 1.929 696 C HN 0.310 nan 8.230 nan 0.000 0.509 697 L N 0.153 121.407 121.223 0.052 0.000 2.607 697 L HA 0.091 4.431 4.340 0.000 0.000 0.228 697 L C 0.565 177.578 176.870 0.238 0.000 1.123 697 L CA 0.150 55.041 54.840 0.085 0.000 0.890 697 L CB -0.372 41.656 42.059 -0.051 0.000 1.103 697 L HN 0.182 nan 8.230 nan 0.000 0.468 698 K N 1.712 122.206 120.400 0.156 0.000 2.504 698 K HA -0.081 4.239 4.320 0.000 0.000 0.278 698 K C 1.037 177.698 176.600 0.102 0.000 1.025 698 K CA 0.389 56.740 56.287 0.107 0.000 1.093 698 K CB 0.584 33.124 32.500 0.067 0.000 0.873 698 K HN 0.187 nan 8.250 nan 0.000 0.483 699 K N 2.384 122.814 120.400 0.050 0.000 2.097 699 K HA -0.132 4.189 4.320 0.000 0.000 0.206 699 K C 0.252 176.820 176.600 -0.054 0.000 1.049 699 K CA 1.274 57.549 56.287 -0.020 0.000 0.933 699 K CB 0.015 32.494 32.500 -0.035 0.000 0.717 699 K HN 0.382 nan 8.250 nan 0.000 0.442 700 K N 1.758 122.142 120.400 -0.026 0.000 2.276 700 K HA 0.075 4.396 4.320 0.000 0.000 0.285 700 K C 1.140 177.731 176.600 -0.016 0.000 1.062 700 K CA -0.213 56.054 56.287 -0.032 0.000 0.918 700 K CB 1.100 33.587 32.500 -0.022 0.000 1.055 700 K HN 0.168 nan 8.250 nan 0.000 0.477 701 R N 1.810 122.292 120.500 -0.031 0.000 2.148 701 R HA -0.118 4.222 4.340 0.000 0.000 0.227 701 R C 0.164 176.467 176.300 0.005 0.000 1.103 701 R CA 1.283 57.378 56.100 -0.009 0.000 0.983 701 R CB -0.041 30.242 30.300 -0.029 0.000 0.874 701 R HN 0.477 nan 8.270 nan 0.000 0.451 702 D N 1.434 121.831 120.400 -0.006 0.000 2.378 702 D HA -0.089 4.551 4.640 0.000 0.000 0.222 702 D C 0.681 176.985 176.300 0.007 0.000 0.980 702 D CA 0.921 54.920 54.000 -0.001 0.000 0.907 702 D CB 0.072 40.867 40.800 -0.009 0.000 0.899 702 D HN 0.567 nan 8.370 nan 0.000 0.527 703 E N -0.031 120.175 120.200 0.010 0.000 2.463 703 E HA 0.110 4.460 4.350 0.000 0.000 0.193 703 E C 0.293 176.906 176.600 0.022 0.000 1.041 703 E CA -0.145 56.264 56.400 0.015 0.000 0.879 703 E CB 0.605 30.313 29.700 0.014 0.000 0.997 703 E HN 0.116 nan 8.360 nan 0.000 0.478 704 R N 2.300 122.817 120.500 0.028 0.000 2.404 704 R HA 0.235 4.576 4.340 0.000 0.000 0.291 704 R C -2.271 174.031 176.300 0.004 0.000 1.025 704 R CA -1.787 54.329 56.100 0.028 0.000 0.991 704 R CB 0.447 30.779 30.300 0.053 0.000 1.053 704 R HN -0.035 nan 8.270 nan 0.000 0.479 705 P HA 0.107 nan 4.420 nan 0.000 0.277 705 P C -0.457 176.784 177.300 -0.098 0.000 1.240 705 P CA -0.179 62.893 63.100 -0.047 0.000 0.798 705 P CB 0.836 32.504 31.700 -0.054 0.000 0.979 706 L N 1.033 122.220 121.223 -0.061 0.000 2.488 706 L HA 0.251 4.591 4.340 0.000 0.000 0.249 706 L C 1.855 178.628 176.870 -0.162 0.000 1.151 706 L CA -0.655 54.148 54.840 -0.062 0.000 0.806 706 L CB -0.103 41.997 42.059 0.068 0.000 1.261 706 L HN 0.249 nan 8.230 nan 0.000 0.484 707 F N 0.504 120.441 119.950 -0.020 0.000 2.259 707 F HA -0.007 4.520 4.527 0.000 0.000 0.298 707 F C -0.577 175.160 175.800 -0.106 0.000 1.088 707 F CA 0.902 58.824 58.000 -0.131 0.000 1.358 707 F CB -1.490 37.362 39.000 -0.246 0.000 1.040 707 F HN 0.393 nan 8.300 nan 0.000 0.505 708 P HA -0.260 nan 4.420 nan 0.000 0.215 708 P C 1.685 179.002 177.300 0.029 0.000 1.163 708 P CA 1.833 64.963 63.100 0.050 0.000 0.894 708 P CB -0.124 31.600 31.700 0.039 0.000 0.791 709 Q N -0.591 119.215 119.800 0.008 0.000 2.030 709 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 709 Q C 2.176 178.173 176.000 -0.006 0.000 0.986 709 Q CA 1.575 57.377 55.803 -0.001 0.000 0.843 709 Q CB -0.638 28.093 28.738 -0.012 0.000 0.904 709 Q HN 0.175 nan 8.270 nan 0.000 0.420 710 I N 0.644 121.184 120.570 -0.051 0.000 2.151 710 I HA -0.332 3.838 4.170 0.000 0.000 0.243 710 I C 2.382 178.520 176.117 0.035 0.000 1.080 710 I CA 0.757 62.031 61.300 -0.044 0.000 1.339 710 I CB -0.377 37.486 38.000 -0.228 0.000 1.039 710 I HN 0.298 nan 8.210 nan 0.000 0.409 711 L N 1.163 122.416 121.223 0.050 0.000 1.994 711 L HA -0.187 4.153 4.340 0.000 0.000 0.208 711 L C 2.661 179.561 176.870 0.050 0.000 1.071 711 L CA 2.279 57.155 54.840 0.060 0.000 0.745 711 L CB -1.048 41.042 42.059 0.051 0.000 0.892 711 L HN 0.226 nan 8.230 nan 0.000 0.431 712 A N -1.458 121.385 122.820 0.038 0.000 1.892 712 A HA -0.268 4.052 4.320 0.000 0.000 0.218 712 A C 2.387 179.992 177.584 0.034 0.000 1.188 712 A CA 2.372 54.428 52.037 0.032 0.000 0.631 712 A CB -1.131 17.884 19.000 0.026 0.000 0.822 712 A HN 0.559 nan 8.150 nan 0.000 0.447 713 S N -0.380 115.342 115.700 0.036 0.000 2.383 713 S HA -0.107 4.363 4.470 0.000 0.000 0.229 713 S C 1.751 176.381 174.600 0.049 0.000 1.030 713 S CA 1.542 59.766 58.200 0.039 0.000 1.002 713 S CB -0.441 62.784 63.200 0.041 0.000 0.829 713 S HN 0.558 nan 8.310 nan 0.000 0.467 714 I N 1.001 121.611 120.570 0.066 0.000 2.480 714 I HA -0.073 4.097 4.170 0.000 0.000 0.251 714 I C 2.347 178.494 176.117 0.051 0.000 1.124 714 I CA 0.957 62.301 61.300 0.072 0.000 1.444 714 I CB -0.295 37.772 38.000 0.112 0.000 1.098 714 I HN 0.277 nan 8.210 nan 0.000 0.428 715 E N 0.925 121.152 120.200 0.045 0.000 2.150 715 E HA -0.196 4.154 4.350 0.000 0.000 0.193 715 E C 2.218 178.834 176.600 0.026 0.000 0.985 715 E CA 0.858 57.278 56.400 0.033 0.000 0.814 715 E CB 0.085 29.804 29.700 0.031 0.000 0.752 715 E HN 0.433 nan 8.360 nan 0.000 0.466 716 L N 0.966 122.205 121.223 0.027 0.000 2.072 716 L HA -0.098 4.243 4.340 0.000 0.000 0.205 716 L C 2.160 179.041 176.870 0.019 0.000 1.079 716 L CA 0.759 55.612 54.840 0.021 0.000 0.752 716 L CB -0.063 42.008 42.059 0.021 0.000 0.906 716 L HN 0.190 nan 8.230 nan 0.000 0.436 717 L N -1.578 119.659 121.223 0.022 0.000 2.465 717 L HA 0.173 4.513 4.340 0.000 0.000 0.224 717 L C 2.203 179.082 176.870 0.015 0.000 1.145 717 L CA 1.597 56.448 54.840 0.018 0.000 0.834 717 L CB -1.156 40.915 42.059 0.021 0.000 0.944 717 L HN 0.089 nan 8.230 nan 0.000 0.451 718 A N 0.205 123.035 122.820 0.017 0.000 1.935 718 A HA 0.021 4.341 4.320 0.000 0.000 0.214 718 A C 2.451 180.040 177.584 0.010 0.000 1.178 718 A CA 0.782 52.827 52.037 0.013 0.000 0.640 718 A CB -0.367 18.642 19.000 0.015 0.000 0.825 718 A HN 0.430 nan 8.150 nan 0.000 0.447 719 R N 0.081 120.588 120.500 0.012 0.000 2.120 719 R HA -0.053 4.287 4.340 0.000 0.000 0.234 719 R C 1.883 178.188 176.300 0.008 0.000 1.123 719 R CA 1.521 57.627 56.100 0.010 0.000 0.975 719 R CB -0.200 30.106 30.300 0.011 0.000 0.866 719 R HN 0.472 nan 8.270 nan 0.000 0.446 720 S N 0.649 116.354 115.700 0.008 0.000 2.562 720 S HA -0.010 4.460 4.470 0.000 0.000 0.221 720 S C 1.530 176.133 174.600 0.005 0.000 0.975 720 S CA 0.201 58.405 58.200 0.007 0.000 0.918 720 S CB 0.150 63.355 63.200 0.007 0.000 0.772 720 S HN 0.164 nan 8.310 nan 0.000 0.531 721 L N 2.456 123.682 121.223 0.005 0.000 2.127 721 L HA 0.191 4.531 4.340 0.000 0.000 0.203 721 L C -1.439 175.432 176.870 0.002 0.000 1.080 721 L CA 1.076 55.918 54.840 0.003 0.000 0.768 721 L CB -1.148 40.913 42.059 0.003 0.000 0.924 721 L HN 0.036 nan 8.230 nan 0.000 0.444 722 P HA -0.147 nan 4.420 nan 0.000 0.229 722 P C 0.000 177.301 177.300 0.001 0.000 1.150 722 P CA 1.233 64.334 63.100 0.001 0.000 0.765 722 P CB -0.085 31.616 31.700 0.002 0.000 0.783 723 K N 0.000 120.401 120.400 0.001 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 0.001 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