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 3pri_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 0.000 175.947 176.300 -0.588 0.000 2.045 448 D CA 0.000 53.803 54.000 -0.329 0.000 0.868 448 D CB 0.000 40.663 40.800 -0.229 0.000 0.688 449 D N -0.549 119.615 120.400 -0.394 0.000 2.371 449 D HA -0.100 4.540 4.640 -0.000 0.000 0.231 449 D C 0.314 176.322 176.300 -0.487 0.000 1.283 449 D CA 0.675 54.455 54.000 -0.367 0.000 0.884 449 D CB 0.237 41.004 40.800 -0.055 0.000 1.235 449 D HN 0.365 nan 8.370 nan 0.000 0.503 450 W N -0.062 121.307 121.300 0.115 0.000 2.966 450 W HA 0.206 4.866 4.660 -0.000 0.000 0.406 450 W C 0.397 176.766 176.519 -0.251 0.000 1.027 450 W CA -0.607 56.737 57.345 -0.002 0.000 1.930 450 W CB -0.130 29.365 29.460 0.059 0.000 1.144 450 W HN 0.311 nan 8.180 nan 0.000 0.626 451 E N 1.934 121.974 120.200 -0.266 0.000 2.351 451 E HA 0.141 4.491 4.350 -0.000 0.000 0.266 451 E C -0.138 176.276 176.600 -0.311 0.000 1.031 451 E CA -0.076 55.915 56.400 -0.681 0.000 0.911 451 E CB 0.446 29.865 29.700 -0.467 0.000 0.986 451 E HN 0.117 nan 8.360 nan 0.000 0.446 452 I N 7.507 127.871 120.570 -0.342 0.000 2.325 452 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 452 I C -1.972 174.086 176.117 -0.098 0.000 1.019 452 I CA -2.394 58.789 61.300 -0.194 0.000 1.302 452 I CB 1.101 38.813 38.000 -0.480 0.000 1.401 452 I HN 0.432 nan 8.210 nan 0.000 0.485 453 P HA -0.034 nan 4.420 nan 0.000 0.264 453 P C -0.511 176.797 177.300 0.013 0.000 1.193 453 P CA -0.143 62.965 63.100 0.013 0.000 0.763 453 P CB 0.316 32.046 31.700 0.049 0.000 0.810 454 D N 2.436 122.833 120.400 -0.006 0.000 2.571 454 D HA 0.113 4.753 4.640 -0.000 0.000 0.231 454 D C 1.507 177.812 176.300 0.008 0.000 1.133 454 D CA 2.191 56.187 54.000 -0.008 0.000 0.862 454 D CB -0.028 40.766 40.800 -0.010 0.000 1.179 454 D HN 0.651 nan 8.370 nan 0.000 0.474 455 G N 2.934 111.737 108.800 0.005 0.000 2.232 455 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 455 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 455 G C 1.041 175.957 174.900 0.028 0.000 0.996 455 G CA 0.565 45.671 45.100 0.009 0.000 0.626 455 G HN 0.557 nan 8.290 nan 0.000 0.509 456 Q N -0.047 119.794 119.800 0.068 0.000 2.163 456 Q HA 0.248 4.588 4.340 -0.000 0.000 0.198 456 Q C 1.369 177.473 176.000 0.173 0.000 0.954 456 Q CA 0.866 56.750 55.803 0.135 0.000 0.851 456 Q CB 0.175 29.087 28.738 0.290 0.000 0.928 456 Q HN 0.721 nan 8.270 nan 0.000 0.459 457 I N 1.982 122.623 120.570 0.118 0.000 2.471 457 I HA 0.119 4.289 4.170 -0.000 0.000 0.286 457 I C -0.242 175.890 176.117 0.026 0.000 1.079 457 I CA 0.091 61.441 61.300 0.084 0.000 1.398 457 I CB 0.746 38.723 38.000 -0.037 0.000 1.403 457 I HN -0.136 nan 8.210 nan 0.000 0.530 458 T N 5.985 120.554 114.554 0.026 0.000 2.823 458 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 458 T C -0.089 174.579 174.700 -0.054 0.000 0.998 458 T CA -0.530 61.556 62.100 -0.024 0.000 0.994 458 T CB 2.045 70.899 68.868 -0.023 0.000 0.960 458 T HN 0.397 nan 8.240 nan 0.000 0.448 459 V N 2.037 121.889 119.914 -0.103 0.000 2.376 459 V HA 0.790 4.910 4.120 -0.000 0.000 0.287 459 V C 0.621 176.617 176.094 -0.163 0.000 1.015 459 V CA -0.666 61.527 62.300 -0.179 0.000 0.834 459 V CB 0.908 32.539 31.823 -0.320 0.000 1.001 459 V HN 1.015 nan 8.190 nan 0.000 0.428 460 G N 2.321 111.062 108.800 -0.099 0.000 3.410 460 G HA2 0.251 4.211 3.960 -0.000 0.000 0.189 460 G HA3 0.251 4.211 3.960 -0.000 0.000 0.189 460 G C -0.170 174.760 174.900 0.050 0.000 1.404 460 G CA -0.415 44.656 45.100 -0.048 0.000 0.898 460 G HN 0.505 nan 8.290 nan 0.000 0.650 461 Q N 1.029 120.856 119.800 0.044 0.000 2.269 461 Q HA -0.000 4.340 4.340 -0.000 0.000 0.300 461 Q C 0.440 176.576 176.000 0.227 0.000 1.070 461 Q CA 0.272 56.135 55.803 0.099 0.000 0.957 461 Q CB 0.515 29.275 28.738 0.036 0.000 1.131 461 Q HN 0.394 nan 8.270 nan 0.000 0.377 462 R N 3.765 124.416 120.500 0.251 0.000 2.438 462 R HA 0.125 4.465 4.340 -0.000 0.000 0.287 462 R C 1.050 177.369 176.300 0.032 0.000 1.077 462 R CA 0.161 56.325 56.100 0.108 0.000 1.034 462 R CB 0.247 30.588 30.300 0.067 0.000 0.993 462 R HN 0.773 nan 8.270 nan 0.000 0.459 463 I N -0.178 120.377 120.570 -0.025 0.000 4.439 463 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 463 I C 0.362 176.496 176.117 0.028 0.000 1.345 463 I CA -0.059 61.275 61.300 0.058 0.000 1.193 463 I CB 1.126 39.236 38.000 0.183 0.000 1.221 463 I HN 0.752 nan 8.210 nan 0.000 0.429 464 G N 0.909 109.684 108.800 -0.042 0.000 2.356 464 G HA2 0.232 4.192 3.960 -0.000 0.000 0.288 464 G HA3 0.232 4.192 3.960 -0.000 0.000 0.288 464 G C -1.550 173.320 174.900 -0.050 0.000 1.302 464 G CA -0.406 44.681 45.100 -0.023 0.000 0.887 464 G HN 0.043 nan 8.290 nan 0.000 0.521 465 S N -0.314 115.373 115.700 -0.021 0.000 2.433 465 S HA 0.750 5.220 4.470 -0.000 0.000 0.310 465 S C 0.470 175.058 174.600 -0.020 0.000 1.097 465 S CA 0.091 58.278 58.200 -0.022 0.000 1.103 465 S CB 1.333 64.525 63.200 -0.014 0.000 0.992 465 S HN 1.336 nan 8.310 nan 0.000 0.469 466 G N 1.313 110.104 108.800 -0.015 0.000 2.537 466 G HA2 0.562 4.522 3.960 -0.000 0.000 0.323 466 G HA3 0.562 4.522 3.960 -0.000 0.000 0.323 466 G C -0.232 174.621 174.900 -0.078 0.000 1.207 466 G CA -0.920 44.162 45.100 -0.031 0.000 0.976 466 G HN 0.815 nan 8.290 nan 0.000 0.487 467 S N -0.247 115.352 115.700 -0.168 0.000 2.810 467 S HA -0.014 4.456 4.470 -0.000 0.000 0.329 467 S C 0.112 174.556 174.600 -0.259 0.000 1.231 467 S CA 0.003 57.964 58.200 -0.399 0.000 1.042 467 S CB -0.875 62.037 63.200 -0.480 0.000 0.756 467 S HN 1.046 nan 8.310 nan 0.000 0.504 468 F N 1.532 121.501 119.950 0.031 0.000 2.093 468 F HA 0.014 4.542 4.527 0.000 0.000 0.169 468 F C 1.336 177.171 175.800 0.057 0.000 1.007 468 F CA 0.816 58.842 58.000 0.043 0.000 0.760 468 F CB -1.839 37.190 39.000 0.049 0.000 0.867 468 F HN 1.316 nan 8.300 nan 0.000 0.773 469 G N 1.250 110.162 108.800 0.187 0.000 2.340 469 G HA2 0.334 4.294 3.960 -0.000 0.000 0.527 469 G HA3 0.334 4.294 3.960 -0.000 0.000 0.527 469 G C -1.174 173.766 174.900 0.066 0.000 1.381 469 G CA -0.728 44.456 45.100 0.140 0.000 1.001 469 G HN 0.490 nan 8.290 nan 0.000 0.626 470 T N 0.227 114.806 114.554 0.042 0.000 2.797 470 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 470 T C 0.137 174.702 174.700 -0.226 0.000 0.991 470 T CA -0.453 61.583 62.100 -0.106 0.000 0.979 470 T CB 1.869 70.647 68.868 -0.151 0.000 0.943 470 T HN 0.735 nan 8.240 nan 0.000 0.444 471 V N 3.714 123.463 119.914 -0.275 0.000 2.612 471 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 471 V C -1.150 174.725 176.094 -0.364 0.000 1.046 471 V CA -0.538 61.664 62.300 -0.163 0.000 0.946 471 V CB 1.103 32.938 31.823 0.019 0.000 1.003 471 V HN 0.818 nan 8.190 nan 0.000 0.459 472 Y N 1.751 122.129 120.300 0.130 0.000 2.553 472 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 472 Y C 0.046 176.007 175.900 0.102 0.000 1.019 472 Y CA -0.998 57.159 58.100 0.095 0.000 1.032 472 Y CB 1.685 40.173 38.460 0.046 0.000 1.284 472 Y HN 0.442 nan 8.280 nan 0.000 0.466 473 K N 1.029 121.495 120.400 0.110 0.000 2.218 473 K HA 0.700 5.020 4.320 -0.000 0.000 0.276 473 K C -0.222 176.268 176.600 -0.183 0.000 1.022 473 K CA -0.082 55.998 56.287 -0.344 0.000 0.946 473 K CB 0.628 32.527 32.500 -1.002 0.000 1.000 473 K HN 0.953 nan 8.250 nan 0.000 0.468 474 G N 2.181 110.869 108.800 -0.187 0.000 2.645 474 G HA2 0.341 4.301 3.960 -0.000 0.000 0.292 474 G HA3 0.341 4.301 3.960 -0.000 0.000 0.292 474 G C -1.652 173.222 174.900 -0.044 0.000 1.415 474 G CA -0.677 44.378 45.100 -0.075 0.000 0.785 474 G HN 0.432 nan 8.290 nan 0.000 0.483 475 K N -0.347 120.056 120.400 0.005 0.000 2.376 475 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 475 K C -1.994 174.690 176.600 0.140 0.000 0.939 475 K CA -0.570 55.737 56.287 0.035 0.000 0.809 475 K CB 2.862 35.351 32.500 -0.018 0.000 1.121 475 K HN 0.543 nan 8.250 nan 0.000 0.425 476 W N 4.470 125.727 121.300 -0.073 0.000 2.055 476 W HA 0.145 4.805 4.660 0.000 0.000 0.291 476 W C -0.673 175.790 176.519 -0.093 0.000 1.037 476 W CA -0.111 57.148 57.345 -0.144 0.000 1.061 476 W CB -0.017 29.398 29.460 -0.076 0.000 0.994 476 W HN 0.791 nan 8.180 nan 0.000 0.273 477 H N 1.848 120.717 119.070 -0.336 0.000 2.933 477 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 477 H C 0.689 175.949 175.328 -0.112 0.000 1.280 477 H CA 1.940 57.796 56.048 -0.321 0.000 1.155 477 H CB -1.294 28.132 29.762 -0.560 0.000 1.379 477 H HN 1.242 nan 8.280 nan 0.000 0.419 478 G N -0.186 108.628 108.800 0.022 0.000 2.525 478 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.685 478 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.685 478 G C -0.924 174.021 174.900 0.075 0.000 1.290 478 G CA -0.447 44.681 45.100 0.048 0.000 0.915 478 G HN 0.212 nan 8.290 nan 0.000 0.548 479 D N 0.476 120.915 120.400 0.065 0.000 2.520 479 D HA 0.344 4.984 4.640 -0.000 0.000 0.243 479 D C 1.095 177.507 176.300 0.186 0.000 1.160 479 D CA 1.315 55.338 54.000 0.038 0.000 0.877 479 D CB 1.054 41.872 40.800 0.029 0.000 1.150 479 D HN 1.357 nan 8.370 nan 0.000 0.494 480 V N -1.172 118.839 119.914 0.162 0.000 3.141 480 V HA 0.902 5.021 4.120 -0.000 0.000 0.312 480 V C -0.648 175.643 176.094 0.329 0.000 1.157 480 V CA -1.277 61.192 62.300 0.281 0.000 1.041 480 V CB 1.913 33.885 31.823 0.248 0.000 1.071 480 V HN 0.504 nan 8.190 nan 0.000 0.441 481 A N 1.108 124.162 122.820 0.391 0.000 2.317 481 A HA 0.855 5.175 4.320 -0.000 0.000 0.327 481 A C -0.657 177.073 177.584 0.243 0.000 1.178 481 A CA -0.666 51.614 52.037 0.405 0.000 0.817 481 A CB 1.412 20.662 19.000 0.416 0.000 1.189 481 A HN 1.369 nan 8.150 nan 0.000 0.489 482 V N 2.640 122.704 119.914 0.249 0.000 2.409 482 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 482 V C -0.065 176.196 176.094 0.279 0.000 1.020 482 V CA -0.561 61.874 62.300 0.226 0.000 0.848 482 V CB 1.395 33.336 31.823 0.196 0.000 0.990 482 V HN 0.925 nan 8.190 nan 0.000 0.430 483 K N 5.843 126.377 120.400 0.224 0.000 2.367 483 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 483 K C -0.871 175.871 176.600 0.238 0.000 1.000 483 K CA -0.249 56.159 56.287 0.202 0.000 0.891 483 K CB 1.071 33.661 32.500 0.150 0.000 1.117 483 K HN 0.660 nan 8.250 nan 0.000 0.443 484 M N 6.344 126.094 119.600 0.251 0.000 2.078 484 M HA 0.290 4.770 4.480 -0.000 0.000 0.320 484 M C -0.640 175.777 176.300 0.196 0.000 0.969 484 M CA -0.588 54.853 55.300 0.235 0.000 0.929 484 M CB 1.378 34.133 32.600 0.257 0.000 1.504 484 M HN 0.450 nan 8.290 nan 0.000 0.419 485 L N 4.348 125.689 121.223 0.197 0.000 2.796 485 L HA 0.354 4.694 4.340 -0.000 0.000 0.235 485 L C 0.012 176.946 176.870 0.106 0.000 1.344 485 L CA -0.411 54.539 54.840 0.183 0.000 1.245 485 L CB -1.423 40.790 42.059 0.257 0.000 1.556 485 L HN 0.718 nan 8.230 nan 0.000 0.423 486 N N 0.352 119.106 118.700 0.091 0.000 2.504 486 N HA 0.557 5.297 4.740 -0.000 0.000 0.268 486 N C -1.247 174.301 175.510 0.062 0.000 1.184 486 N CA -0.469 52.610 53.050 0.047 0.000 0.875 486 N CB 3.048 41.541 38.487 0.011 0.000 1.630 486 N HN -0.010 nan 8.380 nan 0.000 0.486 487 V N -2.252 117.687 119.914 0.041 0.000 3.181 487 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 487 V C 1.228 177.332 176.094 0.016 0.000 1.214 487 V CA 0.166 62.487 62.300 0.036 0.000 1.053 487 V CB 0.636 32.487 31.823 0.046 0.000 1.069 487 V HN 1.263 nan 8.190 nan 0.000 0.441 488 T N -0.692 113.869 114.554 0.011 0.000 13.443 488 T HA -0.242 4.108 4.350 -0.000 0.000 0.405 488 T C 0.661 175.356 174.700 -0.008 0.000 1.454 488 T CA 1.998 64.099 62.100 0.002 0.000 2.265 488 T CB -2.023 66.846 68.868 0.003 0.000 2.683 488 T HN 2.829 nan 8.240 nan 0.000 0.391 489 A N 2.686 125.499 122.820 -0.012 0.000 2.356 489 A HA 0.830 5.150 4.320 -0.000 0.000 0.323 489 A C -2.151 175.419 177.584 -0.024 0.000 1.119 489 A CA -1.383 50.640 52.037 -0.023 0.000 0.790 489 A CB 0.879 19.865 19.000 -0.023 0.000 1.273 489 A HN 0.925 nan 8.150 nan 0.000 0.452 490 P HA 0.292 nan 4.420 nan 0.000 0.275 490 P C -0.189 177.089 177.300 -0.037 0.000 1.266 490 P CA -0.038 63.038 63.100 -0.040 0.000 0.793 490 P CB 0.208 31.871 31.700 -0.062 0.000 1.074 491 T N 1.978 116.505 114.554 -0.045 0.000 2.899 491 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 491 T C -1.447 173.221 174.700 -0.052 0.000 1.033 491 T CA -0.838 61.232 62.100 -0.051 0.000 1.084 491 T CB -0.110 68.715 68.868 -0.072 0.000 0.979 491 T HN 0.397 nan 8.240 nan 0.000 0.532 492 P HA -0.024 nan 4.420 nan 0.000 0.252 492 P C 0.717 177.985 177.300 -0.054 0.000 1.265 492 P CA 0.494 63.570 63.100 -0.040 0.000 0.775 492 P CB 0.163 31.845 31.700 -0.029 0.000 1.128 493 Q N -0.269 119.482 119.800 -0.082 0.000 2.390 493 Q HA 0.003 4.343 4.340 -0.000 0.000 0.216 493 Q C 1.953 177.845 176.000 -0.180 0.000 0.916 493 Q CA 0.898 56.627 55.803 -0.123 0.000 0.911 493 Q CB -0.695 27.957 28.738 -0.144 0.000 1.035 493 Q HN 0.077 nan 8.270 nan 0.000 0.541 494 Q N 0.252 119.946 119.800 -0.177 0.000 2.389 494 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 494 Q C 1.772 177.750 176.000 -0.036 0.000 0.944 494 Q CA 0.401 56.096 55.803 -0.180 0.000 0.908 494 Q CB 0.073 28.728 28.738 -0.139 0.000 1.002 494 Q HN 0.322 nan 8.270 nan 0.000 0.493 495 L N 0.726 121.931 121.223 -0.029 0.000 2.187 495 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 495 L C 1.683 178.595 176.870 0.071 0.000 1.100 495 L CA 1.863 56.713 54.840 0.017 0.000 0.765 495 L CB -0.117 41.937 42.059 -0.010 0.000 0.904 495 L HN 0.277 nan 8.230 nan 0.000 0.437 496 Q N -0.526 119.287 119.800 0.021 0.000 2.204 496 Q HA 0.112 4.452 4.340 -0.000 0.000 0.198 496 Q C 2.173 178.197 176.000 0.039 0.000 0.946 496 Q CA 1.575 57.390 55.803 0.021 0.000 0.859 496 Q CB -0.052 28.679 28.738 -0.013 0.000 0.946 496 Q HN 0.501 nan 8.270 nan 0.000 0.474 497 A N -0.350 122.496 122.820 0.044 0.000 1.930 497 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 497 A C 1.928 179.595 177.584 0.139 0.000 1.175 497 A CA 1.203 53.312 52.037 0.121 0.000 0.627 497 A CB -0.821 18.307 19.000 0.212 0.000 0.815 497 A HN 0.503 nan 8.150 nan 0.000 0.443 498 F N 0.561 120.526 119.950 0.024 0.000 2.051 498 F HA -0.100 4.427 4.527 -0.000 0.000 0.296 498 F C 1.929 177.696 175.800 -0.055 0.000 1.122 498 F CA 2.004 60.008 58.000 0.007 0.000 1.201 498 F CB -0.035 38.971 39.000 0.011 0.000 0.978 498 F HN -0.038 nan 8.300 nan 0.000 0.472 499 K N 0.922 121.350 120.400 0.046 0.000 2.519 499 K HA -0.147 4.173 4.320 -0.000 0.000 0.196 499 K C 1.463 177.947 176.600 -0.192 0.000 1.041 499 K CA 0.778 56.990 56.287 -0.126 0.000 0.954 499 K CB -0.848 31.673 32.500 0.035 0.000 0.774 499 K HN 0.394 nan 8.250 nan 0.000 0.480 500 N N 1.040 119.655 118.700 -0.142 0.000 2.182 500 N HA -0.117 4.622 4.740 -0.000 0.000 0.186 500 N C 1.646 177.034 175.510 -0.203 0.000 1.036 500 N CA 1.315 54.288 53.050 -0.129 0.000 0.850 500 N CB 0.040 38.498 38.487 -0.048 0.000 1.010 500 N HN 0.217 nan 8.380 nan 0.000 0.432 501 E N -0.337 119.734 120.200 -0.216 0.000 2.118 501 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 501 E C 1.508 177.831 176.600 -0.461 0.000 0.992 501 E CA 1.062 57.315 56.400 -0.245 0.000 0.804 501 E CB 0.057 29.656 29.700 -0.169 0.000 0.741 501 E HN 0.172 nan 8.360 nan 0.000 0.458 502 V N 0.074 119.620 119.914 -0.614 0.000 2.809 502 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 502 V C 2.089 177.790 176.094 -0.656 0.000 1.080 502 V CA 1.594 63.418 62.300 -0.793 0.000 1.102 502 V CB -0.003 31.275 31.823 -0.908 0.000 0.705 502 V HN 0.468 nan 8.190 nan 0.000 0.475 503 G N -0.828 107.704 108.800 -0.447 0.000 2.662 503 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.212 503 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.212 503 G C 1.435 176.177 174.900 -0.262 0.000 1.141 503 G CA 0.865 45.787 45.100 -0.297 0.000 0.797 503 G HN 0.374 nan 8.290 nan 0.000 0.531 504 V N 0.705 120.438 119.914 -0.301 0.000 2.426 504 V HA 0.089 4.209 4.120 -0.000 0.000 0.242 504 V C 2.730 178.572 176.094 -0.420 0.000 1.036 504 V CA 0.694 62.833 62.300 -0.267 0.000 1.044 504 V CB -0.384 31.337 31.823 -0.170 0.000 0.688 504 V HN 0.256 nan 8.190 nan 0.000 0.462 505 L N 0.769 121.624 121.223 -0.613 0.000 2.079 505 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 505 L C 2.638 179.169 176.870 -0.565 0.000 1.081 505 L CA 1.966 56.361 54.840 -0.742 0.000 0.752 505 L CB -0.458 41.070 42.059 -0.884 0.000 0.896 505 L HN 0.455 nan 8.230 nan 0.000 0.433 506 R N -0.093 120.040 120.500 -0.612 0.000 2.323 506 R HA -0.099 4.241 4.340 -0.000 0.000 0.198 506 R C 1.738 177.987 176.300 -0.086 0.000 0.988 506 R CA 0.941 56.884 56.100 -0.262 0.000 1.041 506 R CB -0.124 30.087 30.300 -0.149 0.000 0.926 506 R HN 0.150 nan 8.270 nan 0.000 0.476 507 K N 0.496 120.811 120.400 -0.142 0.000 2.373 507 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 507 K C -0.517 176.067 176.600 -0.028 0.000 1.054 507 K CA 0.351 56.601 56.287 -0.062 0.000 1.065 507 K CB 0.968 33.418 32.500 -0.084 0.000 0.886 507 K HN 0.318 nan 8.250 nan 0.000 0.546 508 T N -0.636 113.881 114.554 -0.061 0.000 2.744 508 T HA 0.430 4.780 4.350 -0.000 0.000 0.291 508 T C -0.208 174.547 174.700 0.093 0.000 0.957 508 T CA -0.766 61.390 62.100 0.094 0.000 1.002 508 T CB 1.348 70.174 68.868 -0.070 0.000 0.919 508 T HN -0.014 nan 8.240 nan 0.000 0.468 509 R N 2.616 123.231 120.500 0.192 0.000 2.487 509 R HA 0.361 4.701 4.340 -0.000 0.000 0.288 509 R C -0.951 175.268 176.300 -0.136 0.000 1.394 509 R CA -0.674 55.440 56.100 0.024 0.000 1.155 509 R CB 0.584 30.905 30.300 0.036 0.000 1.156 509 R HN 0.759 nan 8.270 nan 0.000 0.553 510 H N 1.159 120.032 119.070 -0.329 0.000 3.064 510 H HA 0.064 4.620 4.556 -0.000 0.000 0.352 510 H C 0.489 175.647 175.328 -0.283 0.000 1.260 510 H CA -0.438 55.307 56.048 -0.505 0.000 1.160 510 H CB 2.091 31.214 29.762 -1.065 0.000 1.879 510 H HN 0.213 nan 8.280 nan 0.000 0.544 511 V N 1.553 121.194 119.914 -0.455 0.000 2.809 511 V HA 0.011 4.131 4.120 -0.000 0.000 0.256 511 V C 0.632 176.772 176.094 0.077 0.000 1.080 511 V CA 2.062 64.261 62.300 -0.168 0.000 1.102 511 V CB -0.395 31.280 31.823 -0.246 0.000 0.705 511 V HN 0.597 nan 8.190 nan 0.000 0.475 512 N N 0.263 119.221 118.700 0.430 0.000 2.236 512 N HA 0.310 5.050 4.740 -0.000 0.000 0.196 512 N C -0.174 175.385 175.510 0.082 0.000 1.114 512 N CA -0.163 52.986 53.050 0.165 0.000 0.859 512 N CB 0.382 38.920 38.487 0.084 0.000 0.982 512 N HN 0.369 nan 8.380 nan 0.000 0.493 513 I N 1.578 122.210 120.570 0.102 0.000 2.353 513 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 513 I C 0.293 176.436 176.117 0.042 0.000 0.992 513 I CA -1.241 60.118 61.300 0.099 0.000 1.268 513 I CB 0.538 38.589 38.000 0.085 0.000 1.387 513 I HN 0.001 nan 8.210 nan 0.000 0.478 514 L N 6.415 127.675 121.223 0.062 0.000 2.514 514 L HA 0.012 4.352 4.340 -0.000 0.000 0.280 514 L C -0.216 176.618 176.870 -0.060 0.000 1.223 514 L CA 0.155 54.979 54.840 -0.026 0.000 0.864 514 L CB 0.236 42.279 42.059 -0.026 0.000 1.118 514 L HN 0.487 nan 8.230 nan 0.000 0.494 515 L N 6.340 127.517 121.223 -0.077 0.000 2.283 515 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 515 L C -0.718 176.138 176.870 -0.023 0.000 1.073 515 L CA 0.088 54.889 54.840 -0.066 0.000 0.822 515 L CB 0.067 42.072 42.059 -0.090 0.000 1.186 515 L HN 0.528 nan 8.230 nan 0.000 0.436 516 F N 5.704 125.529 119.950 -0.207 0.000 2.467 516 F HA 0.240 4.767 4.527 -0.000 0.000 0.362 516 F C 0.779 176.434 175.800 -0.242 0.000 1.090 516 F CA 0.018 57.879 58.000 -0.231 0.000 1.202 516 F CB 0.985 39.798 39.000 -0.311 0.000 1.113 516 F HN 0.709 nan 8.300 nan 0.000 0.541 517 M N 3.634 122.842 119.600 -0.654 0.000 2.653 517 M HA 0.369 4.849 4.480 -0.000 0.000 0.259 517 M C 0.630 176.383 176.300 -0.910 0.000 1.244 517 M CA 0.679 55.624 55.300 -0.591 0.000 1.163 517 M CB 0.580 33.120 32.600 -0.101 0.000 1.309 517 M HN 0.810 nan 8.290 nan 0.000 0.509 518 G N -0.661 107.477 108.800 -1.103 0.000 2.315 518 G HA2 0.324 4.284 3.960 -0.000 0.000 0.294 518 G HA3 0.324 4.284 3.960 -0.000 0.000 0.294 518 G C -2.333 172.613 174.900 0.078 0.000 1.300 518 G CA -0.810 43.929 45.100 -0.601 0.000 0.843 518 G HN 0.231 nan 8.290 nan 0.000 0.527 519 Y N -1.260 119.109 120.300 0.116 0.000 2.524 519 Y HA 0.872 5.422 4.550 -0.000 0.000 0.347 519 Y C -0.361 175.635 175.900 0.161 0.000 1.005 519 Y CA -1.084 57.151 58.100 0.225 0.000 1.025 519 Y CB 2.166 40.819 38.460 0.321 0.000 1.275 519 Y HN 0.872 nan 8.280 nan 0.000 0.460 520 S N 0.932 116.788 115.700 0.261 0.000 2.532 520 S HA 0.476 4.946 4.470 -0.000 0.000 0.299 520 S C 0.207 174.894 174.600 0.145 0.000 1.105 520 S CA 0.090 58.330 58.200 0.067 0.000 1.018 520 S CB 1.219 64.404 63.200 -0.024 0.000 1.021 520 S HN 1.076 nan 8.310 nan 0.000 0.483 521 T N 2.070 116.669 114.554 0.076 0.000 2.969 521 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 521 T C 1.240 175.919 174.700 -0.036 0.000 1.021 521 T CA -0.138 61.956 62.100 -0.011 0.000 1.003 521 T CB -0.082 68.821 68.868 0.059 0.000 1.040 521 T HN 0.551 nan 8.240 nan 0.000 0.492 522 K N 1.879 122.267 120.400 -0.020 0.000 1.991 522 K HA 0.085 4.405 4.320 -0.000 0.000 0.207 522 K C -0.288 176.297 176.600 -0.025 0.000 1.045 522 K CA 1.378 57.653 56.287 -0.020 0.000 0.937 522 K CB -0.810 31.678 32.500 -0.019 0.000 0.720 522 K HN 0.344 nan 8.250 nan 0.000 0.438 523 P HA -0.011 nan 4.420 nan 0.000 0.220 523 P C -0.075 177.206 177.300 -0.033 0.000 1.154 523 P CA 1.055 64.139 63.100 -0.028 0.000 0.830 523 P CB 0.517 32.200 31.700 -0.028 0.000 0.803 524 Q N -1.595 118.182 119.800 -0.038 0.000 2.630 524 Q HA 0.453 4.792 4.340 -0.000 0.000 0.295 524 Q C -1.145 174.805 176.000 -0.083 0.000 0.944 524 Q CA -0.755 55.019 55.803 -0.049 0.000 0.766 524 Q CB 1.735 30.462 28.738 -0.018 0.000 1.471 524 Q HN -0.104 nan 8.270 nan 0.000 0.416 525 L N 1.629 122.753 121.223 -0.165 0.000 2.315 525 L HA 0.703 5.043 4.340 -0.000 0.000 0.283 525 L C -0.520 176.336 176.870 -0.023 0.000 1.089 525 L CA -0.250 54.364 54.840 -0.376 0.000 0.833 525 L CB 0.249 41.837 42.059 -0.784 0.000 1.170 525 L HN 0.634 nan 8.230 nan 0.000 0.442 526 A N 5.541 128.511 122.820 0.251 0.000 2.520 526 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 526 A C -0.823 177.037 177.584 0.461 0.000 1.051 526 A CA -0.529 51.714 52.037 0.344 0.000 0.690 526 A CB 1.413 20.516 19.000 0.173 0.000 1.281 526 A HN 0.602 nan 8.150 nan 0.000 0.402 527 I N 2.425 123.200 120.570 0.343 0.000 2.312 527 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 527 I C -0.580 175.648 176.117 0.185 0.000 1.008 527 I CA -0.797 60.658 61.300 0.260 0.000 1.226 527 I CB 1.601 39.686 38.000 0.142 0.000 1.371 527 I HN 0.302 nan 8.210 nan 0.000 0.468 528 V N 5.824 125.812 119.914 0.123 0.000 2.383 528 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 528 V C 0.536 176.658 176.094 0.047 0.000 1.036 528 V CA -0.205 62.107 62.300 0.021 0.000 0.889 528 V CB 1.418 33.121 31.823 -0.199 0.000 0.985 528 V HN 0.901 nan 8.190 nan 0.000 0.459 529 T N 1.909 116.516 114.554 0.089 0.000 2.910 529 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 529 T C -0.166 174.590 174.700 0.092 0.000 1.050 529 T CA -0.850 61.290 62.100 0.067 0.000 1.011 529 T CB 1.700 70.598 68.868 0.051 0.000 1.195 529 T HN 0.730 nan 8.240 nan 0.000 0.540 530 Q N 0.556 120.388 119.800 0.052 0.000 2.624 530 Q HA 0.046 4.386 4.340 -0.000 0.000 0.256 530 Q C -0.663 175.430 176.000 0.155 0.000 1.119 530 Q CA -0.663 55.191 55.803 0.086 0.000 0.995 530 Q CB 0.633 29.362 28.738 -0.015 0.000 1.318 530 Q HN 0.783 nan 8.270 nan 0.000 0.534 531 W N 0.875 122.185 121.300 0.016 0.000 2.573 531 W HA 0.481 5.141 4.660 -0.000 0.000 0.326 531 W C -1.878 174.688 176.519 0.080 0.000 1.049 531 W CA -1.201 56.166 57.345 0.037 0.000 1.220 531 W CB 1.814 31.315 29.460 0.069 0.000 1.373 531 W HN 0.663 nan 8.180 nan 0.000 0.507 532 C N 5.323 124.106 119.300 -0.861 0.000 2.294 532 C HA 0.166 4.626 4.460 -0.000 0.000 0.319 532 C C 0.290 174.903 174.990 -0.628 0.000 1.164 532 C CA -0.565 58.215 59.018 -0.396 0.000 1.497 532 C CB -0.053 27.587 27.740 -0.166 0.000 2.061 532 C HN 0.610 nan 8.230 nan 0.000 0.438 533 E N 1.714 121.775 120.200 -0.233 0.000 2.414 533 E HA 0.490 4.840 4.350 -0.000 0.000 0.263 533 E C 0.792 177.377 176.600 -0.026 0.000 1.000 533 E CA 1.811 58.219 56.400 0.014 0.000 0.914 533 E CB 0.366 30.174 29.700 0.180 0.000 0.948 533 E HN 1.034 nan 8.360 nan 0.000 0.444 534 G N 1.673 110.488 108.800 0.026 0.000 2.280 534 G HA2 0.145 4.105 3.960 -0.000 0.000 0.277 534 G HA3 0.145 4.105 3.960 -0.000 0.000 0.277 534 G C -0.583 174.363 174.900 0.077 0.000 1.288 534 G CA -0.251 44.899 45.100 0.083 0.000 1.075 534 G HN 0.672 nan 8.290 nan 0.000 0.480 535 S N -1.755 114.042 115.700 0.161 0.000 2.819 535 S HA 0.823 5.293 4.470 -0.000 0.000 0.299 535 S C -0.050 174.515 174.600 -0.058 0.000 1.192 535 S CA 0.307 58.514 58.200 0.012 0.000 0.847 535 S CB 1.109 64.188 63.200 -0.203 0.000 1.224 535 S HN 1.996 nan 8.310 nan 0.000 0.537 536 S N 1.082 116.611 115.700 -0.286 0.000 2.537 536 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 536 S C 0.950 175.530 174.600 -0.034 0.000 1.272 536 S CA -0.557 57.339 58.200 -0.508 0.000 1.050 536 S CB 0.856 63.722 63.200 -0.557 0.000 0.961 536 S HN 0.629 nan 8.310 nan 0.000 0.496 537 L N 2.940 124.142 121.223 -0.035 0.000 2.189 537 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 537 L C 1.852 178.779 176.870 0.096 0.000 1.097 537 L CA 1.845 56.738 54.840 0.088 0.000 0.764 537 L CB -1.319 40.743 42.059 0.006 0.000 0.900 537 L HN 0.938 nan 8.230 nan 0.000 0.436 538 Y N -0.961 119.310 120.300 -0.048 0.000 2.145 538 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 538 Y C 2.824 178.710 175.900 -0.023 0.000 1.145 538 Y CA 2.158 60.251 58.100 -0.012 0.000 1.148 538 Y CB -0.440 38.046 38.460 0.043 0.000 0.981 538 Y HN 0.393 nan 8.280 nan 0.000 0.507 539 H N -0.581 118.472 119.070 -0.029 0.000 2.289 539 H HA -0.234 4.322 4.556 -0.000 0.000 0.296 539 H C 2.132 177.311 175.328 -0.250 0.000 1.091 539 H CA 2.335 58.284 56.048 -0.164 0.000 1.274 539 H CB -0.417 29.256 29.762 -0.148 0.000 1.364 539 H HN 0.507 nan 8.280 nan 0.000 0.490 540 H N -0.328 118.715 119.070 -0.045 0.000 2.353 540 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 540 H C 2.355 177.523 175.328 -0.267 0.000 1.103 540 H CA 1.348 57.332 56.048 -0.107 0.000 1.293 540 H CB 0.147 29.963 29.762 0.091 0.000 1.372 540 H HN 0.265 nan 8.280 nan 0.000 0.501 541 L N -0.398 120.673 121.223 -0.253 0.000 2.209 541 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 541 L C 1.474 178.024 176.870 -0.533 0.000 1.094 541 L CA 1.452 56.006 54.840 -0.477 0.000 0.790 541 L CB -0.244 41.372 42.059 -0.738 0.000 0.932 541 L HN 0.340 nan 8.230 nan 0.000 0.447 542 H N -2.774 116.083 119.070 -0.355 0.000 3.233 542 H HA 0.342 4.898 4.556 -0.000 0.000 0.263 542 H C 1.235 176.320 175.328 -0.405 0.000 1.168 542 H CA -0.048 55.755 56.048 -0.408 0.000 1.159 542 H CB 1.453 30.849 29.762 -0.609 0.000 1.593 542 H HN 0.048 nan 8.280 nan 0.000 0.580 543 I N 0.460 120.803 120.570 -0.377 0.000 3.518 543 I HA 0.012 4.182 4.170 -0.000 0.000 0.260 543 I C 2.219 178.135 176.117 -0.335 0.000 1.148 543 I CA 0.502 61.585 61.300 -0.362 0.000 1.440 543 I CB -0.560 37.118 38.000 -0.536 0.000 1.485 543 I HN 0.058 nan 8.210 nan 0.000 0.456 544 I N -0.789 119.514 120.570 -0.444 0.000 3.427 544 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 544 I C -0.258 175.731 176.117 -0.214 0.000 1.249 544 I CA 0.344 61.468 61.300 -0.294 0.000 1.421 544 I CB -0.250 37.576 38.000 -0.291 0.000 1.086 544 I HN 0.224 nan 8.210 nan 0.000 0.448 545 E N 2.348 122.409 120.200 -0.230 0.000 2.252 545 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 545 E C -0.347 176.131 176.600 -0.202 0.000 1.352 545 E CA 0.360 56.648 56.400 -0.187 0.000 0.682 545 E CB -1.689 27.930 29.700 -0.136 0.000 1.142 545 E HN 0.522 nan 8.360 nan 0.000 0.367 546 T N 1.256 115.661 114.554 -0.249 0.000 2.900 546 T HA 0.190 4.540 4.350 -0.000 0.000 0.307 546 T C 0.496 174.916 174.700 -0.466 0.000 1.065 546 T CA 0.106 61.981 62.100 -0.376 0.000 1.105 546 T CB 0.558 69.113 68.868 -0.523 0.000 0.979 546 T HN 0.122 nan 8.240 nan 0.000 0.544 547 K N 2.435 122.567 120.400 -0.445 0.000 2.530 547 K HA 0.349 4.669 4.320 -0.000 0.000 0.230 547 K C -0.874 175.564 176.600 -0.270 0.000 1.002 547 K CA -0.208 55.897 56.287 -0.302 0.000 1.014 547 K CB 0.595 32.999 32.500 -0.160 0.000 1.286 547 K HN 0.426 nan 8.250 nan 0.000 0.480 548 F N 1.257 121.171 119.950 -0.059 0.000 2.418 548 F HA 0.128 4.655 4.527 -0.000 0.000 0.341 548 F C 1.256 177.025 175.800 -0.051 0.000 1.120 548 F CA -0.674 57.289 58.000 -0.063 0.000 1.232 548 F CB 0.626 39.576 39.000 -0.083 0.000 1.175 548 F HN 0.334 nan 8.300 nan 0.000 0.569 549 E N 1.033 121.326 120.200 0.155 0.000 2.442 549 E HA -0.077 4.273 4.350 -0.000 0.000 0.260 549 E C 0.955 177.594 176.600 0.064 0.000 1.148 549 E CA -0.097 56.347 56.400 0.074 0.000 0.976 549 E CB 0.329 30.058 29.700 0.048 0.000 0.967 549 E HN 0.599 nan 8.360 nan 0.000 0.454 550 M N 1.459 121.076 119.600 0.029 0.000 2.117 550 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 550 M C 1.168 177.468 176.300 -0.000 0.000 1.065 550 M CA 1.569 56.877 55.300 0.013 0.000 1.114 550 M CB -0.188 32.414 32.600 0.003 0.000 1.361 550 M HN 0.625 nan 8.290 nan 0.000 0.408 551 I N -0.037 120.533 120.570 0.000 0.000 2.264 551 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 551 I C 2.400 178.498 176.117 -0.031 0.000 1.111 551 I CA 1.343 62.637 61.300 -0.010 0.000 1.382 551 I CB -0.956 37.041 38.000 -0.005 0.000 1.060 551 I HN 0.244 nan 8.210 nan 0.000 0.418 552 K N 0.577 120.958 120.400 -0.033 0.000 2.025 552 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 552 K C 2.135 178.633 176.600 -0.170 0.000 1.049 552 K CA 1.385 57.611 56.287 -0.101 0.000 0.933 552 K CB -0.476 31.978 32.500 -0.076 0.000 0.714 552 K HN 0.302 nan 8.250 nan 0.000 0.438 553 L N 0.786 121.942 121.223 -0.113 0.000 1.971 553 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 553 L C 2.491 179.306 176.870 -0.093 0.000 1.072 553 L CA 1.460 56.229 54.840 -0.118 0.000 0.758 553 L CB -0.608 41.430 42.059 -0.035 0.000 0.889 553 L HN 0.174 nan 8.230 nan 0.000 0.433 554 I N -0.155 120.385 120.570 -0.051 0.000 2.315 554 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 554 I C 2.077 178.179 176.117 -0.025 0.000 1.125 554 I CA 1.531 62.816 61.300 -0.024 0.000 1.392 554 I CB -0.455 37.540 38.000 -0.008 0.000 1.065 554 I HN 0.375 nan 8.210 nan 0.000 0.424 555 D N 1.338 121.705 120.400 -0.054 0.000 2.091 555 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 555 D C 2.225 178.487 176.300 -0.064 0.000 0.980 555 D CA 1.105 55.073 54.000 -0.052 0.000 0.831 555 D CB 0.008 40.766 40.800 -0.070 0.000 0.987 555 D HN 0.200 nan 8.370 nan 0.000 0.460 556 I N 0.702 121.193 120.570 -0.131 0.000 2.185 556 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 556 I C 2.392 178.478 176.117 -0.051 0.000 1.088 556 I CA 1.265 62.481 61.300 -0.140 0.000 1.347 556 I CB -0.400 37.443 38.000 -0.262 0.000 1.041 556 I HN 0.082 nan 8.210 nan 0.000 0.415 557 A N 0.501 123.304 122.820 -0.029 0.000 1.877 557 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 557 A C 2.486 180.170 177.584 0.166 0.000 1.186 557 A CA 1.716 53.790 52.037 0.061 0.000 0.620 557 A CB -0.633 18.393 19.000 0.043 0.000 0.822 557 A HN 0.337 nan 8.150 nan 0.000 0.443 558 R N -0.646 119.908 120.500 0.089 0.000 2.075 558 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 558 R C 2.404 178.732 176.300 0.047 0.000 1.126 558 R CA 1.704 57.852 56.100 0.079 0.000 0.963 558 R CB -0.287 30.037 30.300 0.040 0.000 0.858 558 R HN 0.714 nan 8.270 nan 0.000 0.435 559 Q N -0.811 119.004 119.800 0.026 0.000 2.046 559 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 559 Q C 2.019 178.018 176.000 -0.002 0.000 0.975 559 Q CA 2.119 57.928 55.803 0.010 0.000 0.836 559 Q CB -0.062 28.677 28.738 0.002 0.000 0.896 559 Q HN 0.328 nan 8.270 nan 0.000 0.428 560 T N 0.952 115.532 114.554 0.044 0.000 2.665 560 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 560 T C 1.828 176.510 174.700 -0.030 0.000 1.035 560 T CA 1.406 63.546 62.100 0.066 0.000 1.151 560 T CB -0.349 68.632 68.868 0.189 0.000 0.862 560 T HN 0.428 nan 8.240 nan 0.000 0.438 561 A N 1.003 123.838 122.820 0.024 0.000 1.877 561 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 561 A C 2.258 179.575 177.584 -0.444 0.000 1.186 561 A CA 2.114 53.940 52.037 -0.352 0.000 0.620 561 A CB -0.828 18.110 19.000 -0.103 0.000 0.822 561 A HN 0.452 nan 8.150 nan 0.000 0.443 562 Q N -0.115 119.559 119.800 -0.210 0.000 2.045 562 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 562 Q C 2.006 177.819 176.000 -0.311 0.000 0.991 562 Q CA 2.523 58.214 55.803 -0.186 0.000 0.851 562 Q CB -1.189 27.511 28.738 -0.063 0.000 0.911 562 Q HN 0.498 nan 8.270 nan 0.000 0.418 563 G N 0.290 108.902 108.800 -0.314 0.000 2.514 563 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 563 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 563 G C 1.350 176.049 174.900 -0.335 0.000 1.198 563 G CA 1.418 46.299 45.100 -0.365 0.000 0.780 563 G HN 0.319 nan 8.290 nan 0.000 0.565 564 M N 0.828 120.135 119.600 -0.487 0.000 2.106 564 M HA -0.098 4.382 4.480 -0.000 0.000 0.259 564 M C 2.094 177.903 176.300 -0.817 0.000 1.068 564 M CA 1.633 56.483 55.300 -0.749 0.000 1.100 564 M CB -1.106 30.678 32.600 -1.359 0.000 1.351 564 M HN 0.281 nan 8.290 nan 0.000 0.404 565 D N -0.494 119.452 120.400 -0.756 0.000 2.104 565 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 565 D C 1.904 178.089 176.300 -0.192 0.000 0.994 565 D CA 1.339 55.096 54.000 -0.404 0.000 0.830 565 D CB -0.315 40.344 40.800 -0.235 0.000 0.959 565 D HN 0.356 nan 8.370 nan 0.000 0.452 566 Y N 1.123 121.244 120.300 -0.299 0.000 2.014 566 Y HA -0.264 4.286 4.550 -0.000 0.000 0.272 566 Y C 2.298 178.134 175.900 -0.106 0.000 1.164 566 Y CA 1.902 59.882 58.100 -0.201 0.000 1.114 566 Y CB -0.837 37.416 38.460 -0.345 0.000 0.961 566 Y HN 0.036 nan 8.280 nan 0.000 0.489 567 L N -0.757 120.397 121.223 -0.116 0.000 1.997 567 L HA -0.386 3.954 4.340 -0.000 0.000 0.216 567 L C 2.534 179.423 176.870 0.032 0.000 1.074 567 L CA 2.187 56.999 54.840 -0.047 0.000 0.763 567 L CB -1.085 41.055 42.059 0.136 0.000 0.890 567 L HN 0.435 nan 8.230 nan 0.000 0.434 568 H N -0.963 118.021 119.070 -0.143 0.000 2.457 568 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 568 H C 2.218 177.359 175.328 -0.312 0.000 1.092 568 H CA 0.539 56.417 56.048 -0.283 0.000 1.309 568 H CB 0.162 29.620 29.762 -0.506 0.000 1.382 568 H HN 0.451 nan 8.280 nan 0.000 0.535 569 A N 1.272 124.020 122.820 -0.119 0.000 1.929 569 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 569 A C 1.824 179.343 177.584 -0.108 0.000 1.176 569 A CA 0.829 52.794 52.037 -0.120 0.000 0.628 569 A CB 0.014 18.946 19.000 -0.113 0.000 0.816 569 A HN 0.236 nan 8.150 nan 0.000 0.444 570 K N 0.389 120.687 120.400 -0.171 0.000 2.551 570 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 570 K C 0.033 176.620 176.600 -0.023 0.000 1.033 570 K CA 0.428 56.629 56.287 -0.143 0.000 1.187 570 K CB -0.029 32.298 32.500 -0.288 0.000 0.900 570 K HN 0.273 nan 8.250 nan 0.000 0.499 571 S N 0.878 116.618 115.700 0.066 0.000 3.533 571 S HA -0.159 4.311 4.470 -0.000 0.000 0.347 571 S C 0.138 174.839 174.600 0.168 0.000 1.101 571 S CA 0.453 58.770 58.200 0.194 0.000 1.009 571 S CB -1.293 61.977 63.200 0.116 0.000 0.916 571 S HN 0.370 nan 8.310 nan 0.000 0.496 572 I N 1.429 122.105 120.570 0.176 0.000 2.331 572 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 572 I C 0.401 176.701 176.117 0.304 0.000 0.998 572 I CA -0.214 61.191 61.300 0.175 0.000 1.267 572 I CB 1.046 39.132 38.000 0.144 0.000 1.386 572 I HN 0.190 nan 8.210 nan 0.000 0.476 573 I N 5.862 126.547 120.570 0.192 0.000 2.378 573 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 573 I C 1.038 177.233 176.117 0.130 0.000 0.992 573 I CA -0.484 60.939 61.300 0.205 0.000 1.154 573 I CB 1.642 39.662 38.000 0.034 0.000 1.315 573 I HN 0.680 nan 8.210 nan 0.000 0.448 574 H N 7.034 126.162 119.070 0.096 0.000 2.372 574 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 574 H C 1.097 176.328 175.328 -0.163 0.000 1.065 574 H CA 1.513 57.514 56.048 -0.078 0.000 1.364 574 H CB 0.445 30.138 29.762 -0.116 0.000 1.406 574 H HN 0.617 nan 8.280 nan 0.000 0.521 575 R N -0.561 120.008 120.500 0.115 0.000 3.977 575 R HA -0.219 4.121 4.340 -0.000 0.000 0.428 575 R C -0.508 175.781 176.300 -0.019 0.000 1.079 575 R CA 1.320 57.319 56.100 -0.168 0.000 1.269 575 R CB -1.410 28.573 30.300 -0.529 0.000 1.856 575 R HN 0.410 nan 8.270 nan 0.000 0.551 576 D N -0.477 120.067 120.400 0.240 0.000 3.285 576 D HA 0.166 4.806 4.640 -0.000 0.000 0.314 576 D C -0.647 175.456 176.300 -0.328 0.000 1.601 576 D CA -0.269 53.747 54.000 0.027 0.000 0.772 576 D CB 0.425 41.241 40.800 0.027 0.000 1.312 576 D HN 0.116 nan 8.370 nan 0.000 0.550 577 L N 1.869 122.715 121.223 -0.629 0.000 2.485 577 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 577 L C -0.450 176.102 176.870 -0.530 0.000 1.207 577 L CA 0.757 55.158 54.840 -0.730 0.000 0.855 577 L CB 0.158 41.979 42.059 -0.396 0.000 1.114 577 L HN 0.241 nan 8.230 nan 0.000 0.485 578 K N 0.231 120.250 120.400 -0.634 0.000 2.740 578 K HA 0.102 4.422 4.320 -0.000 0.000 0.279 578 K C 0.364 176.551 176.600 -0.687 0.000 1.038 578 K CA -0.153 55.448 56.287 -1.145 0.000 0.887 578 K CB 0.562 31.923 32.500 -1.899 0.000 1.411 578 K HN 0.382 nan 8.250 nan 0.000 0.381 579 S N 0.787 116.248 115.700 -0.399 0.000 2.428 579 S HA -0.296 4.174 4.470 -0.000 0.000 0.240 579 S C 1.334 175.858 174.600 -0.126 0.000 1.036 579 S CA 1.585 59.764 58.200 -0.035 0.000 1.009 579 S CB -0.752 62.651 63.200 0.338 0.000 0.803 579 S HN 0.639 nan 8.310 nan 0.000 0.486 580 N N 2.544 121.049 118.700 -0.325 0.000 2.104 580 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 580 N C 0.597 175.935 175.510 -0.287 0.000 1.024 580 N CA 1.413 54.263 53.050 -0.332 0.000 0.853 580 N CB -0.433 37.776 38.487 -0.463 0.000 1.008 580 N HN 0.471 nan 8.380 nan 0.000 0.424 581 N N 0.249 118.804 118.700 -0.242 0.000 2.235 581 N HA 0.226 4.966 4.740 -0.000 0.000 0.209 581 N C -0.326 175.216 175.510 0.054 0.000 1.122 581 N CA 0.058 53.083 53.050 -0.041 0.000 0.845 581 N CB 0.870 39.309 38.487 -0.080 0.000 1.004 581 N HN 0.237 nan 8.380 nan 0.000 0.499 582 I N 0.861 121.376 120.570 -0.092 0.000 2.339 582 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 582 I C -0.771 175.293 176.117 -0.087 0.000 0.994 582 I CA -0.614 60.687 61.300 0.001 0.000 1.191 582 I CB 0.776 38.752 38.000 -0.039 0.000 1.343 582 I HN -0.223 nan 8.210 nan 0.000 0.458 583 F N 6.230 126.183 119.950 0.006 0.000 2.469 583 F HA 0.468 4.995 4.527 -0.000 0.000 0.332 583 F C -0.066 175.749 175.800 0.025 0.000 1.103 583 F CA -0.580 57.431 58.000 0.018 0.000 0.979 583 F CB 1.551 40.544 39.000 -0.011 0.000 1.137 583 F HN 0.180 nan 8.300 nan 0.000 0.463 584 L N 4.387 125.711 121.223 0.168 0.000 2.272 584 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 584 L C -0.024 176.940 176.870 0.157 0.000 1.045 584 L CA -0.400 54.498 54.840 0.097 0.000 0.842 584 L CB 0.358 42.398 42.059 -0.031 0.000 1.224 584 L HN 0.604 nan 8.230 nan 0.000 0.430 585 H N 6.196 125.295 119.070 0.049 0.000 2.800 585 H HA 0.043 4.599 4.556 -0.000 0.000 0.291 585 H C -0.028 175.314 175.328 0.023 0.000 1.076 585 H CA -0.117 55.947 56.048 0.027 0.000 1.452 585 H CB 0.785 30.548 29.762 0.002 0.000 1.461 585 H HN 0.650 nan 8.280 nan 0.000 0.488 586 E N 3.881 123.859 120.200 -0.370 0.000 2.494 586 E HA -0.256 4.094 4.350 -0.000 0.000 0.249 586 E C -0.453 176.087 176.600 -0.099 0.000 1.184 586 E CA 1.069 57.310 56.400 -0.265 0.000 0.727 586 E CB -1.017 28.430 29.700 -0.423 0.000 1.281 586 E HN 0.865 nan 8.360 nan 0.000 0.405 587 D N -1.146 119.239 120.400 -0.024 0.000 2.746 587 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 587 D C 0.976 177.248 176.300 -0.047 0.000 1.129 587 D CA 1.362 55.356 54.000 -0.009 0.000 0.691 587 D CB -0.974 39.861 40.800 0.058 0.000 1.077 587 D HN 0.448 nan 8.370 nan 0.000 0.432 588 L N -5.133 116.060 121.223 -0.051 0.000 3.927 588 L HA 0.233 4.573 4.340 -0.000 0.000 0.388 588 L C -0.054 176.800 176.870 -0.027 0.000 1.022 588 L CA 0.420 55.228 54.840 -0.055 0.000 1.497 588 L CB -0.480 41.560 42.059 -0.032 0.000 2.031 588 L HN -0.094 nan 8.230 nan 0.000 0.625 589 T N 2.156 116.729 114.554 0.031 0.000 2.824 589 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 589 T C -0.168 174.578 174.700 0.077 0.000 0.993 589 T CA -0.330 61.808 62.100 0.063 0.000 0.967 589 T CB 2.915 71.859 68.868 0.127 0.000 0.960 589 T HN -0.022 nan 8.240 nan 0.000 0.441 590 V N 4.394 124.334 119.914 0.043 0.000 2.439 590 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 590 V C 0.005 176.145 176.094 0.076 0.000 1.039 590 V CA -0.599 61.735 62.300 0.056 0.000 0.913 590 V CB 1.136 32.971 31.823 0.019 0.000 0.983 590 V HN 0.715 nan 8.190 nan 0.000 0.460 591 K N 5.777 126.249 120.400 0.119 0.000 2.579 591 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 591 K C -0.926 175.777 176.600 0.172 0.000 0.952 591 K CA -0.531 55.818 56.287 0.103 0.000 0.857 591 K CB 2.401 34.918 32.500 0.028 0.000 1.123 591 K HN 0.509 nan 8.250 nan 0.000 0.433 592 I N 1.930 122.597 120.570 0.161 0.000 2.556 592 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 592 I C 0.869 177.167 176.117 0.302 0.000 1.114 592 I CA 0.152 61.567 61.300 0.193 0.000 1.418 592 I CB 0.805 38.896 38.000 0.151 0.000 1.394 592 I HN 0.659 nan 8.210 nan 0.000 0.552 593 G N 3.053 112.014 108.800 0.268 0.000 2.680 593 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 593 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 593 G C -1.184 173.801 174.900 0.142 0.000 1.355 593 G CA -0.331 44.935 45.100 0.276 0.000 0.903 593 G HN 0.654 nan 8.290 nan 0.000 0.474 594 D N -1.567 118.939 120.400 0.176 0.000 4.520 594 D HA -0.170 4.470 4.640 -0.000 0.000 0.245 594 D C -0.644 175.523 176.300 -0.221 0.000 1.068 594 D CA 0.218 54.242 54.000 0.041 0.000 1.211 594 D CB -1.149 39.653 40.800 0.003 0.000 0.818 594 D HN 0.264 nan 8.370 nan 0.000 0.392 595 F N 1.214 121.041 119.950 -0.206 0.000 2.772 595 F HA 0.424 4.951 4.527 -0.000 0.000 0.302 595 F C 2.148 177.811 175.800 -0.229 0.000 1.136 595 F CA 0.053 57.865 58.000 -0.313 0.000 1.322 595 F CB 0.732 39.565 39.000 -0.279 0.000 0.967 595 F HN 0.390 nan 8.300 nan 0.000 0.513 596 G N -0.138 108.625 108.800 -0.061 0.000 2.535 596 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.218 596 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.218 596 G C 1.290 176.184 174.900 -0.010 0.000 1.122 596 G CA 0.754 45.845 45.100 -0.015 0.000 0.769 596 G HN 0.435 nan 8.290 nan 0.000 0.549 597 L N -0.202 120.958 121.223 -0.105 0.000 2.966 597 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 597 L C 1.554 178.335 176.870 -0.149 0.000 1.165 597 L CA -0.404 54.375 54.840 -0.102 0.000 0.978 597 L CB 0.405 42.383 42.059 -0.135 0.000 1.337 597 L HN 0.135 nan 8.230 nan 0.000 0.563 598 A N 0.414 123.133 122.820 -0.169 0.000 2.536 598 A HA 0.406 4.726 4.320 -0.000 0.000 0.234 598 A C 0.181 177.725 177.584 -0.068 0.000 1.076 598 A CA 0.869 52.830 52.037 -0.127 0.000 0.769 598 A CB 0.050 19.044 19.000 -0.010 0.000 1.020 598 A HN 0.199 nan 8.150 nan 0.000 0.508 599 T N 0.193 114.720 114.554 -0.044 0.000 2.923 599 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 599 T C -0.584 174.106 174.700 -0.017 0.000 1.183 599 T CA -0.369 61.709 62.100 -0.037 0.000 1.020 599 T CB 1.519 70.355 68.868 -0.054 0.000 1.165 599 T HN 0.645 nan 8.240 nan 0.000 0.482 614 S N 0.105 115.844 115.700 0.066 0.000 2.686 614 S HA 0.858 5.327 4.470 -0.000 0.000 0.273 614 S C -1.379 173.250 174.600 0.048 0.000 1.060 614 S CA 0.018 58.245 58.200 0.045 0.000 0.845 614 S CB 1.568 64.779 63.200 0.019 0.000 1.086 614 S HN 0.981 nan 8.310 nan 0.000 0.461 615 G N 1.517 110.343 108.800 0.043 0.000 2.657 615 G HA2 0.499 4.459 3.960 -0.000 0.000 0.303 615 G HA3 0.499 4.459 3.960 -0.000 0.000 0.303 615 G C -1.444 173.502 174.900 0.077 0.000 1.457 615 G CA -0.347 44.791 45.100 0.062 0.000 0.982 615 G HN 0.885 nan 8.290 nan 0.000 0.583 616 S N 1.075 116.831 115.700 0.093 0.000 2.442 616 S HA 0.545 5.015 4.470 -0.000 0.000 0.297 616 S C 1.270 176.021 174.600 0.251 0.000 1.131 616 S CA -0.548 57.766 58.200 0.191 0.000 1.092 616 S CB 1.382 64.668 63.200 0.143 0.000 0.998 616 S HN 0.936 nan 8.310 nan 0.000 0.478 617 I N -0.595 120.140 120.570 0.275 0.000 4.433 617 I HA 0.267 4.437 4.170 -0.000 0.000 0.322 617 I C 0.993 177.253 176.117 0.239 0.000 1.284 617 I CA -0.064 61.369 61.300 0.221 0.000 1.269 617 I CB -0.164 37.922 38.000 0.142 0.000 1.219 617 I HN 0.400 nan 8.210 nan 0.000 0.436 618 L N 1.020 122.360 121.223 0.195 0.000 2.450 618 L HA -0.087 4.253 4.340 -0.000 0.000 0.225 618 L C 1.496 178.198 176.870 -0.281 0.000 1.145 618 L CA 1.774 56.550 54.840 -0.107 0.000 0.801 618 L CB -0.879 40.868 42.059 -0.521 0.000 0.924 618 L HN 0.543 nan 8.230 nan 0.000 0.447 619 W N -2.763 118.632 121.300 0.158 0.000 2.870 619 W HA 0.289 4.949 4.660 -0.000 0.000 0.358 619 W C 0.530 177.221 176.519 0.286 0.000 1.043 619 W CA -0.663 56.805 57.345 0.206 0.000 1.692 619 W CB 0.031 29.563 29.460 0.120 0.000 1.100 619 W HN 0.034 nan 8.180 nan 0.000 0.557 620 M N 1.275 121.088 119.600 0.355 0.000 2.184 620 M HA 0.336 4.816 4.480 -0.000 0.000 0.351 620 M C 0.807 177.013 176.300 -0.157 0.000 1.395 620 M CA 0.027 55.425 55.300 0.164 0.000 1.117 620 M CB 0.855 33.523 32.600 0.114 0.000 1.708 620 M HN -0.151 nan 8.290 nan 0.000 0.468 621 A N 6.603 129.201 122.820 -0.370 0.000 2.536 621 A HA 0.171 4.490 4.320 -0.000 0.000 0.234 621 A C -1.877 175.400 177.584 -0.512 0.000 1.076 621 A CA -0.974 50.523 52.037 -0.899 0.000 0.769 621 A CB -0.558 18.170 19.000 -0.454 0.000 1.020 621 A HN 0.694 nan 8.150 nan 0.000 0.508 622 P HA -0.197 nan 4.420 nan 0.000 0.215 622 P C 0.909 178.073 177.300 -0.227 0.000 1.157 622 P CA 1.952 64.880 63.100 -0.287 0.000 0.868 622 P CB -0.097 31.457 31.700 -0.243 0.000 0.788 623 E N -0.706 119.363 120.200 -0.218 0.000 2.273 623 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 623 E C 1.534 178.017 176.600 -0.194 0.000 1.002 623 E CA 1.030 57.325 56.400 -0.175 0.000 0.828 623 E CB -1.016 28.594 29.700 -0.149 0.000 0.747 623 E HN 0.139 nan 8.360 nan 0.000 0.491 624 V N 0.664 120.449 119.914 -0.215 0.000 2.825 624 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 624 V C 2.046 178.042 176.094 -0.162 0.000 1.068 624 V CA 0.609 62.763 62.300 -0.244 0.000 1.088 624 V CB -0.195 31.499 31.823 -0.215 0.000 0.733 624 V HN 0.250 nan 8.190 nan 0.000 0.468 625 I N 0.951 121.440 120.570 -0.135 0.000 2.614 625 I HA -0.103 4.067 4.170 -0.000 0.000 0.258 625 I C 0.986 177.054 176.117 -0.081 0.000 1.189 625 I CA 1.018 62.265 61.300 -0.090 0.000 1.462 625 I CB -0.070 37.867 38.000 -0.105 0.000 1.092 625 I HN 0.371 nan 8.210 nan 0.000 0.442 626 R N 0.894 121.331 120.500 -0.106 0.000 2.358 626 R HA 0.395 4.735 4.340 -0.000 0.000 0.309 626 R C -0.593 175.651 176.300 -0.093 0.000 1.026 626 R CA -0.692 55.357 56.100 -0.084 0.000 0.909 626 R CB 0.671 30.916 30.300 -0.091 0.000 1.153 626 R HN -0.084 nan 8.270 nan 0.000 0.515 627 M N 4.478 124.031 119.600 -0.078 0.000 2.982 627 M HA -0.062 4.418 4.480 -0.000 0.000 0.293 627 M C 1.236 177.491 176.300 -0.075 0.000 1.611 627 M CA 0.705 55.953 55.300 -0.087 0.000 1.576 627 M CB -0.107 32.456 32.600 -0.060 0.000 1.555 627 M HN 0.736 nan 8.290 nan 0.000 0.485 628 Q N 1.590 121.336 119.800 -0.090 0.000 2.172 628 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 628 Q C 0.328 176.292 176.000 -0.061 0.000 0.964 628 Q CA 1.344 57.103 55.803 -0.073 0.000 0.855 628 Q CB 0.380 29.070 28.738 -0.081 0.000 0.918 628 Q HN 0.701 nan 8.270 nan 0.000 0.444 629 D N -0.965 119.394 120.400 -0.068 0.000 4.224 629 D HA 0.119 4.758 4.640 -0.000 0.000 0.305 629 D C 0.553 176.823 176.300 -0.050 0.000 1.612 629 D CA -0.608 53.361 54.000 -0.052 0.000 0.977 629 D CB 0.070 40.842 40.800 -0.046 0.000 1.419 629 D HN -0.041 nan 8.370 nan 0.000 0.661 630 K N -0.442 119.934 120.400 -0.040 0.000 2.166 630 K HA 0.152 4.472 4.320 -0.000 0.000 0.201 630 K C 0.518 177.103 176.600 -0.027 0.000 1.052 630 K CA 0.344 56.615 56.287 -0.026 0.000 0.969 630 K CB 0.281 32.772 32.500 -0.015 0.000 0.761 630 K HN 0.256 nan 8.250 nan 0.000 0.459 631 N N 1.055 119.730 118.700 -0.041 0.000 2.617 631 N HA 0.131 4.871 4.740 -0.000 0.000 0.263 631 N C -2.271 173.184 175.510 -0.092 0.000 1.074 631 N CA -1.156 51.871 53.050 -0.039 0.000 0.841 631 N CB 1.612 40.098 38.487 -0.003 0.000 1.221 631 N HN -0.093 nan 8.380 nan 0.000 0.529 632 P HA -0.066 nan 4.420 nan 0.000 0.222 632 P C -0.172 177.005 177.300 -0.205 0.000 1.153 632 P CA 0.614 63.567 63.100 -0.244 0.000 0.798 632 P CB 0.235 31.710 31.700 -0.373 0.000 0.796 633 Y N 1.494 121.772 120.300 -0.038 0.000 2.442 633 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 633 Y C 1.406 177.256 175.900 -0.084 0.000 1.129 633 Y CA 0.095 58.175 58.100 -0.033 0.000 1.365 633 Y CB 0.479 38.928 38.460 -0.019 0.000 1.233 633 Y HN 0.074 nan 8.280 nan 0.000 0.529 634 S N 1.391 117.152 115.700 0.102 0.000 2.611 634 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 634 S C 0.022 174.615 174.600 -0.011 0.000 1.156 634 S CA -1.067 57.081 58.200 -0.088 0.000 0.817 634 S CB 0.222 63.380 63.200 -0.071 0.000 1.122 634 S HN 0.592 nan 8.310 nan 0.000 0.466 635 F N 0.858 120.763 119.950 -0.075 0.000 2.287 635 F HA -0.182 4.345 4.527 0.000 0.000 0.301 635 F C 2.619 178.475 175.800 0.092 0.000 1.069 635 F CA 1.245 59.144 58.000 -0.168 0.000 1.372 635 F CB -0.169 38.663 39.000 -0.280 0.000 1.056 635 F HN 0.559 nan 8.300 nan 0.000 0.523 636 Q N -0.110 119.822 119.800 0.219 0.000 2.212 636 Q HA -0.115 4.225 4.340 -0.000 0.000 0.199 636 Q C 2.419 178.540 176.000 0.202 0.000 0.950 636 Q CA 1.458 57.362 55.803 0.169 0.000 0.863 636 Q CB -0.200 28.599 28.738 0.101 0.000 0.944 636 Q HN 0.357 nan 8.270 nan 0.000 0.465 637 S N 0.268 116.089 115.700 0.201 0.000 2.399 637 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 637 S C 1.278 176.078 174.600 0.333 0.000 1.022 637 S CA 1.407 59.748 58.200 0.235 0.000 0.983 637 S CB -0.209 63.139 63.200 0.246 0.000 0.803 637 S HN 0.204 nan 8.310 nan 0.000 0.480 638 D N 1.303 121.926 120.400 0.370 0.000 2.149 638 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 638 D C 2.040 178.601 176.300 0.435 0.000 0.972 638 D CA 0.772 55.037 54.000 0.442 0.000 0.835 638 D CB -0.391 40.803 40.800 0.657 0.000 0.966 638 D HN 0.319 nan 8.370 nan 0.000 0.476 639 V N 0.378 120.471 119.914 0.298 0.000 2.295 639 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 639 V C 2.133 178.385 176.094 0.264 0.000 1.049 639 V CA 1.583 63.926 62.300 0.072 0.000 1.024 639 V CB -0.727 31.025 31.823 -0.118 0.000 0.648 639 V HN 0.244 nan 8.190 nan 0.000 0.447 640 Y N 1.305 121.700 120.300 0.158 0.000 2.097 640 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 640 Y C 2.456 178.482 175.900 0.211 0.000 1.152 640 Y CA 1.999 60.188 58.100 0.149 0.000 1.136 640 Y CB -0.572 37.955 38.460 0.111 0.000 0.975 640 Y HN 0.156 nan 8.280 nan 0.000 0.498 641 A N 0.284 123.421 122.820 0.528 0.000 1.903 641 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 641 A C 2.193 180.024 177.584 0.412 0.000 1.191 641 A CA 2.001 54.336 52.037 0.498 0.000 0.638 641 A CB -1.736 17.504 19.000 0.401 0.000 0.823 641 A HN 0.723 nan 8.150 nan 0.000 0.451 642 F N 1.098 121.187 119.950 0.233 0.000 2.126 642 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 642 F C 2.291 178.164 175.800 0.123 0.000 1.096 642 F CA 1.753 59.879 58.000 0.209 0.000 1.255 642 F CB -0.704 38.498 39.000 0.337 0.000 0.997 642 F HN 0.197 nan 8.300 nan 0.000 0.479 643 G N 1.027 109.874 108.800 0.079 0.000 2.432 643 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 643 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 643 G C 1.673 176.451 174.900 -0.203 0.000 1.135 643 G CA 1.005 46.033 45.100 -0.120 0.000 0.767 643 G HN 0.396 nan 8.290 nan 0.000 0.550 644 I N 1.221 121.667 120.570 -0.207 0.000 2.202 644 I HA -0.123 4.046 4.170 -0.000 0.000 0.242 644 I C 3.035 179.155 176.117 0.004 0.000 1.091 644 I CA 1.303 62.480 61.300 -0.206 0.000 1.368 644 I CB -0.952 36.813 38.000 -0.392 0.000 1.058 644 I HN 0.213 nan 8.210 nan 0.000 0.410 645 V N -0.066 119.907 119.914 0.098 0.000 2.970 645 V HA -0.127 3.993 4.120 -0.000 0.000 0.260 645 V C 2.213 178.238 176.094 -0.115 0.000 1.100 645 V CA 1.101 63.466 62.300 0.109 0.000 1.122 645 V CB -0.356 31.538 31.823 0.118 0.000 0.721 645 V HN 0.296 nan 8.190 nan 0.000 0.483 646 L N -0.681 120.370 121.223 -0.287 0.000 2.056 646 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 646 L C 2.565 179.383 176.870 -0.087 0.000 1.078 646 L CA 2.512 57.193 54.840 -0.265 0.000 0.749 646 L CB -0.552 41.323 42.059 -0.308 0.000 0.901 646 L HN 0.592 nan 8.230 nan 0.000 0.433 647 Y N 0.560 120.755 120.300 -0.174 0.000 2.373 647 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 647 Y C 2.320 178.162 175.900 -0.097 0.000 1.129 647 Y CA 1.208 59.224 58.100 -0.140 0.000 1.226 647 Y CB 0.020 38.367 38.460 -0.188 0.000 1.000 647 Y HN 0.180 nan 8.280 nan 0.000 0.549 648 E N 0.724 120.930 120.200 0.010 0.000 2.017 648 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 648 E C 2.150 178.707 176.600 -0.072 0.000 0.997 648 E CA 1.758 58.160 56.400 0.004 0.000 0.804 648 E CB -0.394 29.427 29.700 0.202 0.000 0.757 648 E HN 0.485 nan 8.360 nan 0.000 0.448 649 L N 0.379 121.570 121.223 -0.054 0.000 1.997 649 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 649 L C 2.612 179.432 176.870 -0.084 0.000 1.074 649 L CA 1.114 55.919 54.840 -0.058 0.000 0.763 649 L CB -0.380 41.632 42.059 -0.078 0.000 0.890 649 L HN 0.249 nan 8.230 nan 0.000 0.434 650 M N -1.054 118.468 119.600 -0.131 0.000 2.447 650 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 650 M C 2.179 178.367 176.300 -0.188 0.000 1.095 650 M CA 1.642 56.863 55.300 -0.132 0.000 1.125 650 M CB -1.091 31.444 32.600 -0.110 0.000 1.389 650 M HN 0.454 nan 8.290 nan 0.000 0.459 651 T N -4.158 110.204 114.554 -0.320 0.000 3.023 651 T HA 0.339 4.689 4.350 -0.000 0.000 0.253 651 T C 1.491 176.065 174.700 -0.210 0.000 1.038 651 T CA 0.646 62.545 62.100 -0.334 0.000 0.962 651 T CB 0.003 68.485 68.868 -0.643 0.000 1.018 651 T HN 0.492 nan 8.240 nan 0.000 0.521 652 G N 0.961 109.672 108.800 -0.148 0.000 2.200 652 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 652 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 652 G C -0.166 174.745 174.900 0.019 0.000 0.993 652 G CA 0.890 45.954 45.100 -0.061 0.000 0.701 652 G HN 0.848 nan 8.290 nan 0.000 0.524 653 Q N -1.323 118.445 119.800 -0.052 0.000 2.433 653 Q HA 0.748 5.088 4.340 -0.000 0.000 0.279 653 Q C 0.251 176.216 176.000 -0.058 0.000 1.105 653 Q CA -1.051 54.731 55.803 -0.036 0.000 0.815 653 Q CB 1.371 30.050 28.738 -0.098 0.000 1.403 653 Q HN 0.245 nan 8.270 nan 0.000 0.435 654 L N 3.345 124.451 121.223 -0.195 0.000 2.453 654 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 654 L C -1.862 174.975 176.870 -0.054 0.000 1.179 654 L CA -1.707 53.020 54.840 -0.189 0.000 0.813 654 L CB 0.361 42.218 42.059 -0.337 0.000 1.110 654 L HN 0.613 nan 8.230 nan 0.000 0.466 655 P HA -0.032 nan 4.420 nan 0.000 0.274 655 P C -0.821 176.183 177.300 -0.493 0.000 1.260 655 P CA -0.152 62.568 63.100 -0.633 0.000 0.793 655 P CB 0.140 30.913 31.700 -1.545 0.000 1.048 656 Y N -2.003 118.249 120.300 -0.080 0.000 3.220 656 Y HA -0.232 4.318 4.550 -0.000 0.000 0.214 656 Y C 1.602 177.485 175.900 -0.028 0.000 1.166 656 Y CA 0.679 58.748 58.100 -0.053 0.000 1.264 656 Y CB -3.405 35.014 38.460 -0.068 0.000 1.324 656 Y HN 0.344 nan 8.280 nan 0.000 0.586 657 S N -0.787 114.948 115.700 0.059 0.000 2.474 657 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 657 S C 1.377 176.000 174.600 0.038 0.000 0.997 657 S CA 0.833 59.048 58.200 0.026 0.000 0.949 657 S CB -0.451 62.745 63.200 -0.007 0.000 0.766 657 S HN 0.830 nan 8.310 nan 0.000 0.517 658 N N 0.565 119.298 118.700 0.055 0.000 2.353 658 N HA 0.216 4.956 4.740 -0.000 0.000 0.185 658 N C 0.134 175.670 175.510 0.044 0.000 1.098 658 N CA -0.132 52.943 53.050 0.042 0.000 0.872 658 N CB -0.194 38.317 38.487 0.039 0.000 0.970 658 N HN 0.383 nan 8.380 nan 0.000 0.467 659 I N 1.762 122.369 120.570 0.060 0.000 2.342 659 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 659 I C 0.633 176.779 176.117 0.049 0.000 1.010 659 I CA -0.612 60.718 61.300 0.051 0.000 1.308 659 I CB 1.245 39.276 38.000 0.051 0.000 1.400 659 I HN 0.351 nan 8.210 nan 0.000 0.488 660 N N 4.081 122.803 118.700 0.037 0.000 2.336 660 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 660 N C 0.271 175.802 175.510 0.036 0.000 1.113 660 N CA -0.248 52.823 53.050 0.035 0.000 0.858 660 N CB 0.303 38.806 38.487 0.027 0.000 0.970 660 N HN 0.513 nan 8.380 nan 0.000 0.471 661 N N 1.148 119.870 118.700 0.037 0.000 2.372 661 N HA 0.178 4.918 4.740 -0.000 0.000 0.285 661 N C 0.115 175.648 175.510 0.039 0.000 1.008 661 N CA -0.669 52.402 53.050 0.034 0.000 0.880 661 N CB 2.029 40.533 38.487 0.029 0.000 1.239 661 N HN 0.082 nan 8.380 nan 0.000 0.484 662 R N 2.512 123.037 120.500 0.042 0.000 2.062 662 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 662 R C 0.242 176.568 176.300 0.043 0.000 1.128 662 R CA 1.361 57.490 56.100 0.049 0.000 0.960 662 R CB 0.096 30.427 30.300 0.052 0.000 0.855 662 R HN 0.568 nan 8.270 nan 0.000 0.432 663 D N 0.495 120.918 120.400 0.039 0.000 2.123 663 D HA -0.192 4.447 4.640 -0.000 0.000 0.196 663 D C 2.046 178.385 176.300 0.065 0.000 0.992 663 D CA 0.996 55.020 54.000 0.040 0.000 0.833 663 D CB -0.201 40.610 40.800 0.019 0.000 0.954 663 D HN 0.216 nan 8.370 nan 0.000 0.455 664 Q N 0.327 120.164 119.800 0.061 0.000 2.014 664 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 664 Q C 2.660 178.698 176.000 0.065 0.000 0.993 664 Q CA 0.791 56.652 55.803 0.096 0.000 0.850 664 Q CB -0.572 28.205 28.738 0.066 0.000 0.916 664 Q HN 0.426 nan 8.270 nan 0.000 0.417 665 I N 0.531 121.100 120.570 -0.002 0.000 2.118 665 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 665 I C 2.433 178.480 176.117 -0.118 0.000 1.070 665 I CA 1.117 62.351 61.300 -0.110 0.000 1.327 665 I CB -0.463 37.496 38.000 -0.068 0.000 1.034 665 I HN 0.178 nan 8.210 nan 0.000 0.405 666 I N 0.244 120.801 120.570 -0.021 0.000 2.068 666 I HA -0.390 3.780 4.170 -0.000 0.000 0.238 666 I C 2.601 178.713 176.117 -0.008 0.000 1.046 666 I CA 1.893 63.190 61.300 -0.005 0.000 1.306 666 I CB -0.555 37.470 38.000 0.042 0.000 1.023 666 I HN 0.183 nan 8.210 nan 0.000 0.399 667 F N 1.460 121.354 119.950 -0.093 0.000 2.091 667 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 667 F C 2.481 178.176 175.800 -0.176 0.000 1.103 667 F CA 1.889 59.825 58.000 -0.108 0.000 1.228 667 F CB -0.451 38.511 39.000 -0.063 0.000 0.984 667 F HN -0.028 nan 8.300 nan 0.000 0.477 668 M N -0.782 118.616 119.600 -0.338 0.000 2.123 668 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 668 M C 2.015 178.041 176.300 -0.457 0.000 1.069 668 M CA 1.414 56.430 55.300 -0.472 0.000 1.133 668 M CB -0.619 31.883 32.600 -0.163 0.000 1.356 668 M HN -0.019 nan 8.290 nan 0.000 0.415 669 V N 0.262 119.961 119.914 -0.358 0.000 2.867 669 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 669 V C 2.361 178.284 176.094 -0.285 0.000 1.099 669 V CA 1.889 64.004 62.300 -0.308 0.000 1.122 669 V CB -1.373 30.283 31.823 -0.279 0.000 0.708 669 V HN 0.645 nan 8.190 nan 0.000 0.490 670 G N -0.585 108.018 108.800 -0.328 0.000 2.492 670 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 670 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 670 G C 1.710 176.374 174.900 -0.393 0.000 1.147 670 G CA -0.051 44.869 45.100 -0.301 0.000 0.809 670 G HN 0.324 nan 8.290 nan 0.000 0.533 671 R N -0.065 120.045 120.500 -0.650 0.000 2.173 671 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 671 R C 1.781 177.695 176.300 -0.644 0.000 1.035 671 R CA 0.907 56.518 56.100 -0.816 0.000 1.004 671 R CB -0.036 29.308 30.300 -1.593 0.000 0.917 671 R HN 0.457 nan 8.270 nan 0.000 0.462 672 G N -0.326 108.159 108.800 -0.524 0.000 2.175 672 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.182 672 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.182 672 G C 0.730 175.593 174.900 -0.063 0.000 1.003 672 G CA -0.018 44.943 45.100 -0.232 0.000 0.666 672 G HN 0.396 nan 8.290 nan 0.000 0.506 673 Y N -0.418 119.764 120.300 -0.197 0.000 2.263 673 Y HA 0.318 4.868 4.550 -0.000 0.000 0.292 673 Y C 1.733 177.549 175.900 -0.140 0.000 1.130 673 Y CA 0.424 58.428 58.100 -0.159 0.000 1.179 673 Y CB 0.319 38.667 38.460 -0.187 0.000 0.998 673 Y HN 0.248 nan 8.280 nan 0.000 0.532 674 L N 0.976 122.170 121.223 -0.050 0.000 2.307 674 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 674 L C -0.809 175.999 176.870 -0.104 0.000 1.023 674 L CA -0.302 54.468 54.840 -0.116 0.000 0.810 674 L CB 1.174 43.063 42.059 -0.282 0.000 1.231 674 L HN -0.047 nan 8.230 nan 0.000 0.423 675 S N 3.589 119.282 115.700 -0.012 0.000 2.599 675 S HA 0.629 5.099 4.470 -0.000 0.000 0.287 675 S C -2.712 171.967 174.600 0.132 0.000 1.105 675 S CA -1.375 56.864 58.200 0.066 0.000 0.899 675 S CB 1.609 64.833 63.200 0.040 0.000 1.100 675 S HN 0.411 nan 8.310 nan 0.000 0.482 676 P HA 0.144 nan 4.420 nan 0.000 0.265 676 P C -0.938 176.309 177.300 -0.087 0.000 1.193 676 P CA 0.077 63.073 63.100 -0.173 0.000 0.765 676 P CB 0.231 31.567 31.700 -0.606 0.000 0.823 677 D N 2.657 123.048 120.400 -0.015 0.000 2.295 677 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 677 D C 0.626 177.017 176.300 0.152 0.000 1.154 677 D CA -0.033 54.012 54.000 0.074 0.000 0.857 677 D CB 0.482 41.337 40.800 0.092 0.000 1.117 677 D HN 0.231 nan 8.370 nan 0.000 0.468 678 L N 2.584 123.867 121.223 0.100 0.000 2.529 678 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 678 L C 1.729 178.639 176.870 0.067 0.000 1.113 678 L CA 0.128 55.033 54.840 0.109 0.000 0.861 678 L CB -0.156 41.943 42.059 0.068 0.000 1.012 678 L HN 0.385 nan 8.230 nan 0.000 0.461 679 S N -0.757 114.975 115.700 0.053 0.000 2.981 679 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 679 S C 1.130 175.744 174.600 0.023 0.000 0.983 679 S CA 0.317 58.536 58.200 0.031 0.000 1.051 679 S CB -0.297 62.919 63.200 0.026 0.000 0.814 679 S HN 0.427 nan 8.310 nan 0.000 0.518 680 K N 0.385 120.800 120.400 0.025 0.000 2.502 680 K HA 0.178 4.498 4.320 -0.000 0.000 0.211 680 K C -0.026 176.536 176.600 -0.063 0.000 1.259 680 K CA 0.172 56.451 56.287 -0.013 0.000 0.983 680 K CB 1.113 33.610 32.500 -0.004 0.000 1.054 680 K HN 0.448 nan 8.250 nan 0.000 0.572 681 V N 2.735 122.617 119.914 -0.054 0.000 2.450 681 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 681 V C 0.275 176.336 176.094 -0.056 0.000 1.019 681 V CA -0.880 61.372 62.300 -0.080 0.000 1.062 681 V CB -0.443 31.352 31.823 -0.046 0.000 0.979 681 V HN 0.273 nan 8.190 nan 0.000 0.477 682 R N 3.472 123.933 120.500 -0.066 0.000 2.740 682 R HA 0.047 4.387 4.340 -0.000 0.000 0.263 682 R C 1.440 177.722 176.300 -0.030 0.000 0.997 682 R CA 0.469 56.542 56.100 -0.046 0.000 1.108 682 R CB -0.058 30.215 30.300 -0.046 0.000 0.969 682 R HN 0.940 nan 8.270 nan 0.000 0.431 683 S N 1.097 116.784 115.700 -0.023 0.000 2.440 683 S HA -0.246 4.223 4.470 -0.000 0.000 0.238 683 S C 1.185 175.777 174.600 -0.012 0.000 1.010 683 S CA 1.380 59.571 58.200 -0.015 0.000 0.972 683 S CB -0.787 62.405 63.200 -0.013 0.000 0.774 683 S HN 0.905 nan 8.310 nan 0.000 0.501 684 N N -0.012 118.680 118.700 -0.013 0.000 2.373 684 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 684 N C 0.626 176.130 175.510 -0.009 0.000 1.082 684 N CA 0.083 53.127 53.050 -0.009 0.000 0.885 684 N CB -0.310 38.172 38.487 -0.008 0.000 0.977 684 N HN 0.398 nan 8.380 nan 0.000 0.462 685 C N 3.171 122.463 119.300 -0.013 0.000 2.517 685 C HA 0.156 4.616 4.460 -0.000 0.000 0.403 685 C C -1.772 173.214 174.990 -0.005 0.000 1.467 685 C CA -1.586 57.425 59.018 -0.012 0.000 1.542 685 C CB -0.704 27.023 27.740 -0.021 0.000 2.482 685 C HN 0.352 nan 8.230 nan 0.000 0.610 686 P HA 0.043 nan 4.420 nan 0.000 0.269 686 P C 0.724 178.027 177.300 0.006 0.000 1.211 686 P CA 0.169 63.271 63.100 0.004 0.000 0.781 686 P CB 0.509 32.213 31.700 0.007 0.000 0.877 687 K N 1.530 121.934 120.400 0.007 0.000 2.026 687 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 687 K C 1.918 178.525 176.600 0.013 0.000 1.048 687 K CA 1.932 58.224 56.287 0.009 0.000 0.929 687 K CB -0.909 31.596 32.500 0.008 0.000 0.713 687 K HN 0.492 nan 8.250 nan 0.000 0.439 688 A N 1.556 124.385 122.820 0.014 0.000 1.917 688 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 688 A C 2.209 179.808 177.584 0.025 0.000 1.182 688 A CA 2.125 54.173 52.037 0.019 0.000 0.633 688 A CB -0.461 18.550 19.000 0.020 0.000 0.819 688 A HN 0.332 nan 8.150 nan 0.000 0.448 689 M N -0.174 119.441 119.600 0.024 0.000 2.175 689 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 689 M C 1.906 178.222 176.300 0.026 0.000 1.063 689 M CA 2.220 57.538 55.300 0.030 0.000 1.119 689 M CB -0.398 32.214 32.600 0.021 0.000 1.377 689 M HN 0.384 nan 8.290 nan 0.000 0.415 690 K N -0.556 119.854 120.400 0.018 0.000 2.097 690 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 690 K C 2.359 178.972 176.600 0.022 0.000 1.049 690 K CA 1.310 57.608 56.287 0.018 0.000 0.933 690 K CB -0.152 32.356 32.500 0.013 0.000 0.717 690 K HN 0.389 nan 8.250 nan 0.000 0.442 691 R N 0.559 121.072 120.500 0.022 0.000 2.090 691 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 691 R C 2.428 178.744 176.300 0.026 0.000 1.110 691 R CA 1.071 57.184 56.100 0.021 0.000 0.973 691 R CB -0.161 30.151 30.300 0.019 0.000 0.869 691 R HN 0.203 nan 8.270 nan 0.000 0.440 692 L N 0.356 121.601 121.223 0.035 0.000 2.156 692 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 692 L C 2.162 179.066 176.870 0.056 0.000 1.095 692 L CA 1.524 56.393 54.840 0.049 0.000 0.770 692 L CB -0.320 41.782 42.059 0.071 0.000 0.914 692 L HN 0.188 nan 8.230 nan 0.000 0.439 693 M N -0.361 119.266 119.600 0.045 0.000 2.086 693 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 693 M C 2.199 178.502 176.300 0.006 0.000 1.067 693 M CA 2.102 57.418 55.300 0.027 0.000 1.116 693 M CB -0.217 32.396 32.600 0.021 0.000 1.348 693 M HN 0.406 nan 8.290 nan 0.000 0.407 694 A N 0.013 122.840 122.820 0.011 0.000 2.070 694 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 694 A C 1.864 179.453 177.584 0.009 0.000 1.159 694 A CA 1.649 53.689 52.037 0.005 0.000 0.656 694 A CB -0.676 18.332 19.000 0.013 0.000 0.800 694 A HN 0.642 nan 8.150 nan 0.000 0.453 695 E N -0.858 119.352 120.200 0.016 0.000 2.158 695 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 695 E C 1.854 178.466 176.600 0.020 0.000 0.982 695 E CA 1.069 57.480 56.400 0.019 0.000 0.823 695 E CB -0.269 29.442 29.700 0.018 0.000 0.766 695 E HN 0.669 nan 8.360 nan 0.000 0.468 696 C N 0.282 119.595 119.300 0.020 0.000 2.514 696 C HA 0.102 4.562 4.460 -0.000 0.000 0.271 696 C C 2.273 177.266 174.990 0.005 0.000 1.399 696 C CA 0.020 59.054 59.018 0.026 0.000 1.765 696 C CB -0.710 27.081 27.740 0.085 0.000 1.893 696 C HN 0.259 nan 8.230 nan 0.000 0.531 697 L N 0.283 121.478 121.223 -0.047 0.000 2.628 697 L HA 0.107 4.447 4.340 -0.000 0.000 0.229 697 L C 0.775 177.727 176.870 0.137 0.000 1.137 697 L CA 0.330 55.104 54.840 -0.109 0.000 0.909 697 L CB -0.311 41.616 42.059 -0.220 0.000 1.137 697 L HN 0.149 nan 8.230 nan 0.000 0.470 698 K N 1.262 121.731 120.400 0.115 0.000 2.485 698 K HA -0.030 4.290 4.320 -0.000 0.000 0.277 698 K C 0.840 177.521 176.600 0.135 0.000 0.990 698 K CA 0.295 56.642 56.287 0.100 0.000 0.994 698 K CB 0.831 33.369 32.500 0.063 0.000 0.906 698 K HN 0.156 nan 8.250 nan 0.000 0.488 699 K N 1.949 122.398 120.400 0.081 0.000 2.103 699 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 699 K C 0.249 176.847 176.600 -0.004 0.000 1.052 699 K CA 1.024 57.332 56.287 0.035 0.000 0.945 699 K CB 0.101 32.600 32.500 -0.002 0.000 0.722 699 K HN 0.346 nan 8.250 nan 0.000 0.443 700 K N 2.282 122.685 120.400 0.005 0.000 2.338 700 K HA 0.035 4.355 4.320 -0.000 0.000 0.290 700 K C 1.064 177.670 176.600 0.010 0.000 1.069 700 K CA -0.065 56.219 56.287 -0.005 0.000 0.941 700 K CB 0.875 33.373 32.500 -0.003 0.000 1.023 700 K HN 0.215 nan 8.250 nan 0.000 0.477 701 R N 1.874 122.374 120.500 -0.000 0.000 2.127 701 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 701 R C 0.335 176.650 176.300 0.025 0.000 1.134 701 R CA 1.475 57.587 56.100 0.019 0.000 0.975 701 R CB -0.014 30.287 30.300 0.002 0.000 0.865 701 R HN 0.434 nan 8.270 nan 0.000 0.447 702 D N 0.912 121.320 120.400 0.013 0.000 2.378 702 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 702 D C 0.615 176.925 176.300 0.017 0.000 1.012 702 D CA 0.768 54.777 54.000 0.014 0.000 0.905 702 D CB 0.179 40.983 40.800 0.006 0.000 0.895 702 D HN 0.524 nan 8.370 nan 0.000 0.532 703 E N -0.260 119.952 120.200 0.020 0.000 2.476 703 E HA 0.110 4.460 4.350 -0.000 0.000 0.196 703 E C 0.154 176.767 176.600 0.022 0.000 1.029 703 E CA -0.133 56.279 56.400 0.019 0.000 0.896 703 E CB 0.729 30.441 29.700 0.019 0.000 1.012 703 E HN 0.112 nan 8.360 nan 0.000 0.475 704 R N 2.165 122.680 120.500 0.026 0.000 2.404 704 R HA 0.272 4.612 4.340 -0.000 0.000 0.291 704 R C -2.364 173.930 176.300 -0.009 0.000 1.025 704 R CA -1.875 54.236 56.100 0.018 0.000 0.991 704 R CB 0.429 30.754 30.300 0.042 0.000 1.053 704 R HN -0.064 nan 8.270 nan 0.000 0.479 705 P HA 0.100 nan 4.420 nan 0.000 0.276 705 P C -0.263 176.955 177.300 -0.136 0.000 1.230 705 P CA -0.076 62.983 63.100 -0.068 0.000 0.776 705 P CB 0.802 32.459 31.700 -0.072 0.000 0.888 706 L N 2.432 123.603 121.223 -0.087 0.000 2.475 706 L HA 0.160 4.500 4.340 -0.000 0.000 0.253 706 L C 1.817 178.600 176.870 -0.146 0.000 1.198 706 L CA -0.512 54.271 54.840 -0.095 0.000 0.814 706 L CB -0.143 41.916 42.059 -0.000 0.000 1.134 706 L HN 0.276 nan 8.230 nan 0.000 0.478 707 F N 0.628 120.540 119.950 -0.062 0.000 2.325 707 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 707 F C -0.563 175.160 175.800 -0.127 0.000 1.090 707 F CA 0.556 58.461 58.000 -0.158 0.000 1.392 707 F CB -1.507 37.339 39.000 -0.257 0.000 1.053 707 F HN 0.411 nan 8.300 nan 0.000 0.521 708 P HA -0.253 nan 4.420 nan 0.000 0.214 708 P C 1.714 179.031 177.300 0.028 0.000 1.163 708 P CA 1.751 64.874 63.100 0.038 0.000 0.889 708 P CB -0.118 31.593 31.700 0.017 0.000 0.790 709 Q N -0.515 119.291 119.800 0.011 0.000 2.050 709 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 709 Q C 2.159 178.161 176.000 0.004 0.000 0.980 709 Q CA 1.469 57.273 55.803 0.002 0.000 0.840 709 Q CB -0.581 28.151 28.738 -0.010 0.000 0.898 709 Q HN 0.180 nan 8.270 nan 0.000 0.424 710 I N 0.683 121.240 120.570 -0.022 0.000 2.248 710 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 710 I C 2.326 178.472 176.117 0.048 0.000 1.107 710 I CA 0.665 61.952 61.300 -0.021 0.000 1.373 710 I CB -0.304 37.596 38.000 -0.166 0.000 1.055 710 I HN 0.308 nan 8.210 nan 0.000 0.418 711 L N 1.165 122.425 121.223 0.062 0.000 2.007 711 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 711 L C 2.679 179.573 176.870 0.040 0.000 1.073 711 L CA 2.195 57.064 54.840 0.049 0.000 0.744 711 L CB -0.941 41.135 42.059 0.027 0.000 0.898 711 L HN 0.169 nan 8.230 nan 0.000 0.435 712 A N -1.384 121.455 122.820 0.031 0.000 1.958 712 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 712 A C 2.326 179.927 177.584 0.029 0.000 1.178 712 A CA 2.295 54.348 52.037 0.026 0.000 0.642 712 A CB -0.971 18.041 19.000 0.020 0.000 0.816 712 A HN 0.573 nan 8.150 nan 0.000 0.453 713 S N -0.637 115.083 115.700 0.033 0.000 2.461 713 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 713 S C 1.589 176.216 174.600 0.045 0.000 1.005 713 S CA 1.111 59.332 58.200 0.035 0.000 0.942 713 S CB -0.298 62.923 63.200 0.034 0.000 0.776 713 S HN 0.598 nan 8.310 nan 0.000 0.514 714 I N 1.065 121.671 120.570 0.058 0.000 2.852 714 I HA 0.022 4.192 4.170 -0.000 0.000 0.264 714 I C 2.155 178.298 176.117 0.044 0.000 1.179 714 I CA 0.753 62.092 61.300 0.064 0.000 1.480 714 I CB -0.223 37.837 38.000 0.100 0.000 1.111 714 I HN 0.214 nan 8.210 nan 0.000 0.441 715 E N 1.075 121.297 120.200 0.037 0.000 2.274 715 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 715 E C 2.198 178.810 176.600 0.021 0.000 0.996 715 E CA 0.753 57.169 56.400 0.026 0.000 0.840 715 E CB 0.186 29.899 29.700 0.022 0.000 0.772 715 E HN 0.458 nan 8.360 nan 0.000 0.491 716 L N 0.781 122.017 121.223 0.023 0.000 2.162 716 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 716 L C 1.913 178.793 176.870 0.017 0.000 1.086 716 L CA 0.515 55.366 54.840 0.018 0.000 0.778 716 L CB 0.090 42.160 42.059 0.018 0.000 0.928 716 L HN 0.175 nan 8.230 nan 0.000 0.446 717 L N -2.282 118.953 121.223 0.021 0.000 2.627 717 L HA 0.318 4.657 4.340 -0.000 0.000 0.233 717 L C 1.797 178.677 176.870 0.015 0.000 1.144 717 L CA 1.226 56.077 54.840 0.018 0.000 0.892 717 L CB -0.668 41.404 42.059 0.022 0.000 1.039 717 L HN 0.044 nan 8.230 nan 0.000 0.442 718 A N 0.227 123.056 122.820 0.015 0.000 2.044 718 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 718 A C 2.306 179.895 177.584 0.008 0.000 1.169 718 A CA 0.234 52.278 52.037 0.011 0.000 0.724 718 A CB -0.154 18.853 19.000 0.012 0.000 0.840 718 A HN 0.448 nan 8.150 nan 0.000 0.463 719 R N -0.141 120.364 120.500 0.009 0.000 2.299 719 R HA 0.140 4.480 4.340 -0.000 0.000 0.197 719 R C 0.946 177.249 176.300 0.006 0.000 0.971 719 R CA 0.916 57.020 56.100 0.007 0.000 1.030 719 R CB 0.080 30.384 30.300 0.007 0.000 0.932 719 R HN 0.379 nan 8.270 nan 0.000 0.477 720 S N 0.116 115.820 115.700 0.007 0.000 2.540 720 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 720 S C 1.217 175.820 174.600 0.005 0.000 1.008 720 S CA -0.250 57.954 58.200 0.006 0.000 0.939 720 S CB 0.416 63.620 63.200 0.007 0.000 0.865 720 S HN 0.115 nan 8.310 nan 0.000 0.499 721 L N 2.847 124.073 121.223 0.005 0.000 2.168 721 L HA 0.259 4.599 4.340 -0.000 0.000 0.203 721 L C -1.581 175.290 176.870 0.002 0.000 1.078 721 L CA 1.201 56.043 54.840 0.004 0.000 0.780 721 L CB -1.189 40.872 42.059 0.004 0.000 0.939 721 L HN 0.017 nan 8.230 nan 0.000 0.451 722 P HA -0.093 nan 4.420 nan 0.000 0.250 722 P C -0.209 177.092 177.300 0.002 0.000 1.239 722 P CA 0.973 64.074 63.100 0.001 0.000 0.756 722 P CB -0.180 31.521 31.700 0.001 0.000 1.013 723 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