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 3ppk_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 0.000 175.928 176.300 -0.620 0.000 2.045 448 D CA 0.000 53.794 54.000 -0.343 0.000 0.868 448 D CB 0.000 40.661 40.800 -0.231 0.000 0.688 449 D N -0.602 119.546 120.400 -0.419 0.000 2.406 449 D HA -0.052 4.589 4.640 0.000 0.000 0.234 449 D C 0.451 176.444 176.300 -0.512 0.000 1.196 449 D CA 0.670 54.431 54.000 -0.399 0.000 0.881 449 D CB 0.332 41.060 40.800 -0.120 0.000 1.205 449 D HN 0.246 nan 8.370 nan 0.000 0.453 450 W N 0.188 121.545 121.300 0.095 0.000 3.239 450 W HA 0.182 4.842 4.660 0.000 0.000 0.348 450 W C 0.586 176.884 176.519 -0.367 0.000 1.183 450 W CA -0.604 56.747 57.345 0.010 0.000 1.819 450 W CB -0.028 29.595 29.460 0.272 0.000 1.091 450 W HN 0.365 nan 8.180 nan 0.000 0.629 451 E N 1.668 121.616 120.200 -0.420 0.000 2.384 451 E HA 0.187 4.537 4.350 0.000 0.000 0.266 451 E C -0.377 175.980 176.600 -0.405 0.000 1.012 451 E CA -0.074 55.842 56.400 -0.807 0.000 0.901 451 E CB 0.586 29.998 29.700 -0.479 0.000 0.967 451 E HN 0.062 nan 8.360 nan 0.000 0.435 452 I N 6.527 126.838 120.570 -0.431 0.000 2.354 452 I HA 0.280 4.450 4.170 0.000 0.000 0.292 452 I C -2.038 173.978 176.117 -0.168 0.000 0.989 452 I CA -2.447 58.668 61.300 -0.308 0.000 1.188 452 I CB 1.482 39.110 38.000 -0.620 0.000 1.342 452 I HN 0.471 nan 8.210 nan 0.000 0.457 453 P HA 0.014 nan 4.420 nan 0.000 0.270 453 P C -0.633 176.655 177.300 -0.021 0.000 1.223 453 P CA -0.299 62.789 63.100 -0.021 0.000 0.785 453 P CB 0.424 32.139 31.700 0.026 0.000 0.923 454 D N 0.440 120.829 120.400 -0.018 0.000 2.478 454 D HA 0.143 4.783 4.640 0.000 0.000 0.234 454 D C 1.542 177.838 176.300 -0.006 0.000 1.154 454 D CA 1.986 55.974 54.000 -0.020 0.000 0.874 454 D CB -0.054 40.737 40.800 -0.015 0.000 1.198 454 D HN 0.645 nan 8.370 nan 0.000 0.455 455 G N 2.549 111.341 108.800 -0.014 0.000 2.196 455 G HA2 -0.397 3.564 3.960 0.000 0.000 0.268 455 G HA3 -0.397 3.564 3.960 0.000 0.000 0.268 455 G C 1.027 175.938 174.900 0.018 0.000 0.975 455 G CA 1.025 46.122 45.100 -0.005 0.000 0.648 455 G HN 0.599 nan 8.290 nan 0.000 0.538 456 Q N -0.336 119.491 119.800 0.046 0.000 2.096 456 Q HA 0.186 4.526 4.340 0.000 0.000 0.197 456 Q C 1.829 177.934 176.000 0.175 0.000 0.964 456 Q CA 1.091 56.973 55.803 0.132 0.000 0.838 456 Q CB 0.003 28.906 28.738 0.274 0.000 0.906 456 Q HN 0.898 nan 8.270 nan 0.000 0.444 457 I N 0.528 121.144 120.570 0.076 0.000 2.436 457 I HA 0.158 4.328 4.170 0.000 0.000 0.289 457 I C -0.609 175.516 176.117 0.015 0.000 1.083 457 I CA -0.083 61.246 61.300 0.050 0.000 1.372 457 I CB 0.879 38.816 38.000 -0.105 0.000 1.408 457 I HN -0.229 nan 8.210 nan 0.000 0.516 458 T N 6.736 121.307 114.554 0.028 0.000 2.738 458 T HA 0.334 4.684 4.350 0.000 0.000 0.298 458 T C 0.315 174.992 174.700 -0.039 0.000 0.962 458 T CA -0.411 61.679 62.100 -0.016 0.000 0.972 458 T CB 0.903 69.761 68.868 -0.016 0.000 0.928 458 T HN 0.427 nan 8.240 nan 0.000 0.474 459 V N 3.555 123.420 119.914 -0.082 0.000 2.614 459 V HA 0.610 4.730 4.120 0.000 0.000 0.291 459 V C 1.044 177.077 176.094 -0.102 0.000 1.049 459 V CA -0.149 62.071 62.300 -0.134 0.000 1.038 459 V CB 0.963 32.612 31.823 -0.289 0.000 0.980 459 V HN 0.997 nan 8.190 nan 0.000 0.481 460 G N 2.216 110.984 108.800 -0.053 0.000 3.302 460 G HA2 0.279 4.239 3.960 0.000 0.000 0.170 460 G HA3 0.279 4.239 3.960 0.000 0.000 0.170 460 G C -0.359 174.587 174.900 0.077 0.000 1.119 460 G CA -0.619 44.470 45.100 -0.018 0.000 0.826 460 G HN 0.507 nan 8.290 nan 0.000 0.646 461 Q N 0.598 120.430 119.800 0.053 0.000 2.431 461 Q HA -0.060 4.280 4.340 0.000 0.000 0.349 461 Q C 0.180 176.310 176.000 0.216 0.000 1.119 461 Q CA 0.669 56.527 55.803 0.091 0.000 1.065 461 Q CB 0.659 29.401 28.738 0.007 0.000 1.149 461 Q HN 0.383 nan 8.270 nan 0.000 0.403 462 R N 3.447 124.059 120.500 0.186 0.000 2.265 462 R HA 0.162 4.502 4.340 0.000 0.000 0.314 462 R C 0.992 177.276 176.300 -0.026 0.000 1.053 462 R CA 0.031 56.121 56.100 -0.018 0.000 0.931 462 R CB 0.255 30.524 30.300 -0.052 0.000 1.024 462 R HN 0.743 nan 8.270 nan 0.000 0.457 463 I N 0.386 120.928 120.570 -0.047 0.000 4.032 463 I HA 0.495 4.665 4.170 0.000 0.000 0.313 463 I C 0.557 176.687 176.117 0.022 0.000 1.272 463 I CA 0.054 61.378 61.300 0.040 0.000 1.307 463 I CB 1.009 39.103 38.000 0.157 0.000 1.155 463 I HN 0.666 nan 8.210 nan 0.000 0.431 464 G N 0.892 109.671 108.800 -0.035 0.000 2.341 464 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 464 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 464 G C -1.535 173.331 174.900 -0.056 0.000 1.274 464 G CA 0.011 45.100 45.100 -0.018 0.000 0.853 464 G HN 0.360 nan 8.290 nan 0.000 0.493 465 S N -1.346 114.342 115.700 -0.021 0.000 2.607 465 S HA 0.923 5.394 4.470 0.000 0.000 0.303 465 S C 0.138 174.743 174.600 0.009 0.000 1.086 465 S CA 0.069 58.257 58.200 -0.020 0.000 0.995 465 S CB 1.931 65.118 63.200 -0.021 0.000 1.084 465 S HN 1.967 nan 8.310 nan 0.000 0.507 466 G N 0.349 109.164 108.800 0.025 0.000 2.818 466 G HA2 0.596 4.556 3.960 0.000 0.000 0.286 466 G HA3 0.596 4.556 3.960 0.000 0.000 0.286 466 G C -0.415 174.497 174.900 0.020 0.000 1.364 466 G CA -0.626 44.498 45.100 0.041 0.000 0.938 466 G HN 1.356 nan 8.290 nan 0.000 0.490 467 S N -1.011 114.695 115.700 0.010 0.000 2.575 467 S HA 0.178 4.648 4.470 0.000 0.000 0.295 467 S C 0.282 174.940 174.600 0.097 0.000 1.267 467 S CA 0.382 58.541 58.200 -0.069 0.000 1.074 467 S CB -0.532 62.652 63.200 -0.027 0.000 0.829 467 S HN 1.244 nan 8.310 nan 0.000 0.497 468 F N 1.183 121.150 119.950 0.028 0.000 2.988 468 F HA -0.128 4.399 4.527 0.000 0.000 0.287 468 F C 1.115 176.947 175.800 0.054 0.000 0.781 468 F CA 0.954 58.978 58.000 0.040 0.000 1.221 468 F CB -1.667 37.361 39.000 0.045 0.000 1.392 468 F HN 1.261 nan 8.300 nan 0.000 0.425 469 G N -1.159 107.736 108.800 0.157 0.000 2.336 469 G HA2 0.482 4.442 3.960 0.000 0.000 0.286 469 G HA3 0.482 4.442 3.960 0.000 0.000 0.286 469 G C -1.076 173.868 174.900 0.074 0.000 1.269 469 G CA -0.120 45.059 45.100 0.132 0.000 0.873 469 G HN 0.092 nan 8.290 nan 0.000 0.494 470 T N -0.152 114.443 114.554 0.069 0.000 2.856 470 T HA 0.654 5.004 4.350 0.000 0.000 0.283 470 T C -0.483 174.156 174.700 -0.101 0.000 1.008 470 T CA -0.486 61.581 62.100 -0.055 0.000 0.997 470 T CB 2.072 70.871 68.868 -0.115 0.000 0.992 470 T HN 0.633 nan 8.240 nan 0.000 0.454 471 V N 2.962 122.753 119.914 -0.205 0.000 2.435 471 V HA 0.498 4.618 4.120 0.000 0.000 0.290 471 V C -1.213 174.708 176.094 -0.288 0.000 1.030 471 V CA -0.743 61.498 62.300 -0.098 0.000 0.881 471 V CB 0.697 32.539 31.823 0.031 0.000 0.983 471 V HN 0.807 nan 8.190 nan 0.000 0.445 472 Y N 2.334 122.700 120.300 0.109 0.000 2.485 472 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 472 Y C 0.219 176.164 175.900 0.074 0.000 0.998 472 Y CA -0.967 57.179 58.100 0.076 0.000 1.059 472 Y CB 1.725 40.209 38.460 0.041 0.000 1.234 472 Y HN 0.457 nan 8.280 nan 0.000 0.461 473 K N 1.404 121.874 120.400 0.117 0.000 2.276 473 K HA 0.623 4.943 4.320 0.000 0.000 0.283 473 K C -0.152 176.393 176.600 -0.091 0.000 1.044 473 K CA -0.085 56.093 56.287 -0.181 0.000 0.944 473 K CB 0.385 32.498 32.500 -0.644 0.000 1.012 473 K HN 0.947 nan 8.250 nan 0.000 0.472 474 G N 2.722 111.476 108.800 -0.077 0.000 2.949 474 G HA2 0.445 4.405 3.960 0.000 0.000 0.285 474 G HA3 0.445 4.405 3.960 0.000 0.000 0.285 474 G C -1.475 173.410 174.900 -0.025 0.000 1.395 474 G CA -0.705 44.378 45.100 -0.029 0.000 0.901 474 G HN 0.474 nan 8.290 nan 0.000 0.519 475 K N -0.484 119.928 120.400 0.019 0.000 2.426 475 K HA 0.383 4.703 4.320 0.000 0.000 0.254 475 K C -2.188 174.503 176.600 0.152 0.000 0.936 475 K CA -0.504 55.808 56.287 0.042 0.000 0.801 475 K CB 3.015 35.508 32.500 -0.013 0.000 1.139 475 K HN 0.511 nan 8.250 nan 0.000 0.424 476 W N 4.056 125.314 121.300 -0.070 0.000 3.028 476 W HA 0.157 4.817 4.660 0.001 0.000 0.315 476 W C -0.648 175.840 176.519 -0.050 0.000 1.062 476 W CA -0.057 57.216 57.345 -0.121 0.000 1.226 476 W CB 0.272 29.694 29.460 -0.063 0.000 1.100 476 W HN 0.719 nan 8.180 nan 0.000 0.364 477 H N 2.984 121.814 119.070 -0.401 0.000 2.672 477 H HA -0.082 4.475 4.556 0.000 0.000 0.325 477 H C 0.739 175.981 175.328 -0.142 0.000 1.158 477 H CA 2.227 58.055 56.048 -0.367 0.000 1.134 477 H CB -1.197 28.195 29.762 -0.617 0.000 1.553 477 H HN 1.274 nan 8.280 nan 0.000 0.419 478 G N 0.135 108.933 108.800 -0.003 0.000 2.592 478 G HA2 -0.148 3.812 3.960 0.000 0.000 0.684 478 G HA3 -0.148 3.812 3.960 0.000 0.000 0.684 478 G C -0.841 174.093 174.900 0.058 0.000 1.291 478 G CA -0.397 44.723 45.100 0.033 0.000 0.891 478 G HN 0.294 nan 8.290 nan 0.000 0.544 479 D N 0.419 120.856 120.400 0.061 0.000 2.450 479 D HA 0.389 5.029 4.640 0.000 0.000 0.247 479 D C 0.975 177.374 176.300 0.164 0.000 1.162 479 D CA 1.199 55.224 54.000 0.042 0.000 0.879 479 D CB 1.212 42.014 40.800 0.003 0.000 1.163 479 D HN 1.290 nan 8.370 nan 0.000 0.472 480 V N -0.898 119.101 119.914 0.141 0.000 3.040 480 V HA 0.883 5.003 4.120 0.000 0.000 0.312 480 V C -0.517 175.732 176.094 0.258 0.000 1.115 480 V CA -1.280 61.157 62.300 0.228 0.000 0.998 480 V CB 1.887 33.839 31.823 0.216 0.000 1.042 480 V HN 0.492 nan 8.190 nan 0.000 0.433 481 A N 2.529 125.542 122.820 0.321 0.000 2.292 481 A HA 0.877 5.198 4.320 0.000 0.000 0.319 481 A C -0.282 177.434 177.584 0.219 0.000 1.206 481 A CA -0.392 51.849 52.037 0.340 0.000 0.835 481 A CB 1.148 20.350 19.000 0.336 0.000 1.164 481 A HN 2.039 nan 8.150 nan 0.000 0.505 482 V N 0.430 120.481 119.914 0.228 0.000 2.487 482 V HA 0.612 4.732 4.120 0.000 0.000 0.298 482 V C -0.327 175.927 176.094 0.267 0.000 1.028 482 V CA -0.926 61.504 62.300 0.216 0.000 0.860 482 V CB 1.278 33.204 31.823 0.172 0.000 0.991 482 V HN 0.877 nan 8.190 nan 0.000 0.427 483 K N 3.817 124.357 120.400 0.234 0.000 2.213 483 K HA 0.680 5.000 4.320 0.000 0.000 0.270 483 K C -0.875 175.878 176.600 0.255 0.000 1.002 483 K CA -0.786 55.640 56.287 0.232 0.000 0.868 483 K CB 1.539 34.155 32.500 0.193 0.000 1.093 483 K HN 0.790 nan 8.250 nan 0.000 0.454 484 M N 4.806 124.576 119.600 0.283 0.000 2.209 484 M HA 0.211 4.691 4.480 0.000 0.000 0.355 484 M C -0.024 176.392 176.300 0.194 0.000 1.171 484 M CA -0.390 55.054 55.300 0.240 0.000 1.069 484 M CB 1.253 34.036 32.600 0.306 0.000 1.622 484 M HN 0.572 nan 8.290 nan 0.000 0.459 485 L N 3.687 125.001 121.223 0.152 0.000 2.640 485 L HA 0.339 4.679 4.340 0.000 0.000 0.230 485 L C -0.236 176.691 176.870 0.095 0.000 1.123 485 L CA 0.421 55.348 54.840 0.145 0.000 0.900 485 L CB -1.732 40.421 42.059 0.156 0.000 1.146 485 L HN 0.872 nan 8.230 nan 0.000 0.484 486 N N -2.087 116.657 118.700 0.073 0.000 3.348 486 N HA 0.228 4.969 4.740 0.000 0.000 0.233 486 N C -0.001 175.539 175.510 0.050 0.000 1.440 486 N CA -0.317 52.764 53.050 0.052 0.000 0.887 486 N CB 2.000 40.494 38.487 0.013 0.000 1.410 486 N HN -0.258 nan 8.380 nan 0.000 0.502 487 V N -4.401 115.539 119.914 0.043 0.000 3.473 487 V HA 0.203 4.324 4.120 0.000 0.000 0.253 487 V C 1.520 177.625 176.094 0.018 0.000 1.340 487 V CA 1.527 63.851 62.300 0.039 0.000 1.103 487 V CB -0.080 31.775 31.823 0.053 0.000 0.881 487 V HN 0.925 nan 8.190 nan 0.000 0.451 488 T N -0.759 113.803 114.554 0.014 0.000 3.571 488 T HA 0.718 5.068 4.350 0.000 0.000 0.217 488 T C 0.763 175.460 174.700 -0.005 0.000 0.925 488 T CA 0.631 62.734 62.100 0.005 0.000 1.376 488 T CB 0.093 68.966 68.868 0.009 0.000 1.375 488 T HN 1.089 nan 8.240 nan 0.000 0.404 489 A N 2.583 125.401 122.820 -0.004 0.000 2.386 489 A HA 0.787 5.107 4.320 0.000 0.000 0.311 489 A C -2.893 174.683 177.584 -0.014 0.000 1.068 489 A CA -1.937 50.092 52.037 -0.013 0.000 0.743 489 A CB 0.950 19.945 19.000 -0.009 0.000 1.258 489 A HN 0.486 nan 8.150 nan 0.000 0.429 490 P HA 0.335 nan 4.420 nan 0.000 0.279 490 P C -0.384 176.905 177.300 -0.018 0.000 1.239 490 P CA 0.159 63.240 63.100 -0.033 0.000 0.789 490 P CB 0.851 32.511 31.700 -0.066 0.000 0.933 491 T N 4.233 118.782 114.554 -0.007 0.000 2.882 491 T HA 0.215 4.565 4.350 0.000 0.000 0.287 491 T C -1.341 173.353 174.700 -0.011 0.000 0.992 491 T CA -1.379 60.720 62.100 -0.001 0.000 1.076 491 T CB 0.447 69.324 68.868 0.015 0.000 0.961 491 T HN 0.305 nan 8.240 nan 0.000 0.490 492 P HA -0.270 nan 4.420 nan 0.000 0.218 492 P C 1.546 178.832 177.300 -0.023 0.000 1.150 492 P CA 1.270 64.362 63.100 -0.013 0.000 0.841 492 P CB 0.273 31.969 31.700 -0.007 0.000 0.784 493 Q N 1.537 121.328 119.800 -0.015 0.000 1.993 493 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 493 Q C 2.341 178.289 176.000 -0.086 0.000 0.984 493 Q CA 2.367 58.155 55.803 -0.025 0.000 0.837 493 Q CB -1.276 27.477 28.738 0.025 0.000 0.902 493 Q HN 0.386 nan 8.270 nan 0.000 0.423 494 Q N -0.277 119.489 119.800 -0.056 0.000 2.187 494 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 494 Q C 2.141 178.103 176.000 -0.064 0.000 0.957 494 Q CA 0.967 56.717 55.803 -0.088 0.000 0.857 494 Q CB -0.449 28.292 28.738 0.005 0.000 0.929 494 Q HN 0.449 nan 8.270 nan 0.000 0.453 495 L N 1.116 122.316 121.223 -0.039 0.000 2.083 495 L HA -0.207 4.133 4.340 0.000 0.000 0.209 495 L C 2.380 179.263 176.870 0.022 0.000 1.083 495 L CA 2.226 57.062 54.840 -0.006 0.000 0.752 495 L CB -0.463 41.583 42.059 -0.022 0.000 0.899 495 L HN 0.345 nan 8.230 nan 0.000 0.433 496 Q N 0.324 120.098 119.800 -0.044 0.000 2.046 496 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 496 Q C 2.146 178.067 176.000 -0.131 0.000 0.975 496 Q CA 2.342 58.101 55.803 -0.073 0.000 0.836 496 Q CB -0.411 28.277 28.738 -0.084 0.000 0.896 496 Q HN 0.493 nan 8.270 nan 0.000 0.428 497 A N 0.023 122.699 122.820 -0.241 0.000 1.883 497 A HA -0.168 4.152 4.320 0.000 0.000 0.217 497 A C 2.077 179.543 177.584 -0.197 0.000 1.186 497 A CA 1.545 53.346 52.037 -0.392 0.000 0.624 497 A CB -1.197 17.244 19.000 -0.932 0.000 0.822 497 A HN 0.573 nan 8.150 nan 0.000 0.444 498 F N 0.798 120.615 119.950 -0.222 0.000 2.043 498 F HA -0.222 4.305 4.527 0.000 0.000 0.297 498 F C 2.135 177.828 175.800 -0.179 0.000 1.121 498 F CA 2.375 60.285 58.000 -0.150 0.000 1.199 498 F CB -0.087 38.852 39.000 -0.102 0.000 0.968 498 F HN 0.017 nan 8.300 nan 0.000 0.478 499 K N 0.527 120.832 120.400 -0.158 0.000 2.209 499 K HA -0.208 4.113 4.320 0.000 0.000 0.204 499 K C 1.770 178.189 176.600 -0.302 0.000 1.048 499 K CA 1.377 57.496 56.287 -0.280 0.000 0.940 499 K CB -0.958 31.490 32.500 -0.087 0.000 0.729 499 K HN 0.419 nan 8.250 nan 0.000 0.451 500 N N 1.373 119.930 118.700 -0.238 0.000 2.062 500 N HA -0.171 4.569 4.740 0.000 0.000 0.191 500 N C 1.774 177.135 175.510 -0.249 0.000 1.042 500 N CA 1.645 54.570 53.050 -0.208 0.000 0.845 500 N CB -0.031 38.357 38.487 -0.165 0.000 1.024 500 N HN 0.235 nan 8.380 nan 0.000 0.424 501 E N -0.440 119.604 120.200 -0.260 0.000 2.058 501 E HA -0.168 4.183 4.350 0.000 0.000 0.194 501 E C 1.837 178.181 176.600 -0.426 0.000 0.997 501 E CA 1.423 57.675 56.400 -0.246 0.000 0.801 501 E CB -0.043 29.563 29.700 -0.157 0.000 0.746 501 E HN 0.218 nan 8.360 nan 0.000 0.450 502 V N 0.536 120.090 119.914 -0.600 0.000 2.332 502 V HA -0.238 3.882 4.120 0.000 0.000 0.248 502 V C 2.395 178.101 176.094 -0.647 0.000 1.055 502 V CA 1.975 63.801 62.300 -0.789 0.000 1.038 502 V CB -1.006 30.244 31.823 -0.955 0.000 0.651 502 V HN 0.524 nan 8.190 nan 0.000 0.450 503 G N -0.522 108.008 108.800 -0.450 0.000 2.432 503 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 503 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 503 G C 1.598 176.330 174.900 -0.280 0.000 1.135 503 G CA 1.283 46.202 45.100 -0.302 0.000 0.767 503 G HN 0.415 nan 8.290 nan 0.000 0.550 504 V N 0.587 120.317 119.914 -0.306 0.000 2.346 504 V HA 0.012 4.132 4.120 0.000 0.000 0.244 504 V C 2.837 178.682 176.094 -0.416 0.000 1.037 504 V CA 1.003 63.136 62.300 -0.279 0.000 1.029 504 V CB -0.408 31.304 31.823 -0.185 0.000 0.663 504 V HN 0.304 nan 8.190 nan 0.000 0.454 505 L N 0.738 121.617 121.223 -0.574 0.000 2.079 505 L HA -0.199 4.141 4.340 0.000 0.000 0.210 505 L C 2.608 179.138 176.870 -0.567 0.000 1.081 505 L CA 1.905 56.331 54.840 -0.690 0.000 0.752 505 L CB -0.563 40.966 42.059 -0.883 0.000 0.896 505 L HN 0.454 nan 8.230 nan 0.000 0.433 506 R N 0.052 120.201 120.500 -0.584 0.000 2.346 506 R HA -0.073 4.267 4.340 0.000 0.000 0.199 506 R C 1.372 177.599 176.300 -0.123 0.000 1.015 506 R CA 0.732 56.655 56.100 -0.294 0.000 1.058 506 R CB -0.229 29.977 30.300 -0.156 0.000 0.921 506 R HN 0.281 nan 8.270 nan 0.000 0.475 507 K N 0.690 120.996 120.400 -0.156 0.000 2.355 507 K HA 0.047 4.367 4.320 0.000 0.000 0.198 507 K C -0.141 176.448 176.600 -0.019 0.000 1.039 507 K CA 0.447 56.689 56.287 -0.076 0.000 1.075 507 K CB 1.312 33.751 32.500 -0.102 0.000 0.870 507 K HN 0.278 nan 8.250 nan 0.000 0.540 508 T N -0.198 114.324 114.554 -0.053 0.000 2.743 508 T HA 0.408 4.758 4.350 0.000 0.000 0.292 508 T C -0.161 174.569 174.700 0.049 0.000 0.972 508 T CA -0.807 61.344 62.100 0.085 0.000 0.967 508 T CB 0.994 69.794 68.868 -0.113 0.000 0.926 508 T HN -0.030 nan 8.240 nan 0.000 0.459 509 R N 2.810 123.374 120.500 0.108 0.000 2.629 509 R HA 0.303 4.643 4.340 0.000 0.000 0.275 509 R C -1.024 175.138 176.300 -0.231 0.000 1.719 509 R CA -0.654 55.422 56.100 -0.041 0.000 1.472 509 R CB 0.578 30.887 30.300 0.016 0.000 1.237 509 R HN 0.737 nan 8.270 nan 0.000 0.589 510 H N 1.065 119.880 119.070 -0.426 0.000 3.038 510 H HA 0.042 4.599 4.556 0.000 0.000 0.362 510 H C 1.061 176.213 175.328 -0.293 0.000 1.167 510 H CA -0.364 55.354 56.048 -0.550 0.000 1.197 510 H CB 2.225 31.323 29.762 -1.107 0.000 1.840 510 H HN 0.205 nan 8.280 nan 0.000 0.540 511 V N 2.011 121.677 119.914 -0.413 0.000 2.469 511 V HA -0.190 3.931 4.120 0.000 0.000 0.251 511 V C 0.752 176.851 176.094 0.009 0.000 1.064 511 V CA 2.325 64.518 62.300 -0.178 0.000 1.066 511 V CB -0.498 31.199 31.823 -0.211 0.000 0.667 511 V HN 0.617 nan 8.190 nan 0.000 0.461 512 N N 0.257 119.091 118.700 0.224 0.000 2.336 512 N HA 0.297 5.037 4.740 0.000 0.000 0.189 512 N C -0.217 175.352 175.510 0.099 0.000 1.113 512 N CA -0.048 53.089 53.050 0.144 0.000 0.858 512 N CB 0.326 38.886 38.487 0.122 0.000 0.970 512 N HN 0.393 nan 8.380 nan 0.000 0.471 513 I N 1.486 122.111 120.570 0.091 0.000 2.378 513 I HA 0.196 4.366 4.170 0.000 0.000 0.291 513 I C 0.034 176.201 176.117 0.083 0.000 0.992 513 I CA -1.278 60.093 61.300 0.118 0.000 1.154 513 I CB 1.026 39.072 38.000 0.076 0.000 1.315 513 I HN -0.019 nan 8.210 nan 0.000 0.448 514 L N 6.481 127.794 121.223 0.149 0.000 2.640 514 L HA -0.097 4.243 4.340 0.000 0.000 0.280 514 L C 0.039 176.928 176.870 0.031 0.000 1.229 514 L CA 0.338 55.225 54.840 0.078 0.000 0.919 514 L CB 0.014 42.150 42.059 0.128 0.000 1.168 514 L HN 0.469 nan 8.230 nan 0.000 0.496 515 L N 7.057 128.268 121.223 -0.020 0.000 2.407 515 L HA 0.201 4.541 4.340 0.000 0.000 0.282 515 L C -0.466 176.404 176.870 0.000 0.000 1.110 515 L CA 0.238 55.058 54.840 -0.033 0.000 0.863 515 L CB -0.318 41.697 42.059 -0.073 0.000 1.207 515 L HN 0.489 nan 8.230 nan 0.000 0.454 516 F N 5.701 125.560 119.950 -0.152 0.000 2.543 516 F HA 0.159 4.687 4.527 0.000 0.000 0.375 516 F C 0.818 176.501 175.800 -0.195 0.000 1.075 516 F CA 0.280 58.179 58.000 -0.168 0.000 1.225 516 F CB 0.752 39.605 39.000 -0.245 0.000 1.099 516 F HN 0.696 nan 8.300 nan 0.000 0.561 517 M N 3.959 123.125 119.600 -0.724 0.000 2.691 517 M HA 0.361 4.841 4.480 0.000 0.000 0.261 517 M C 0.867 176.645 176.300 -0.869 0.000 1.227 517 M CA 0.807 55.759 55.300 -0.580 0.000 1.197 517 M CB 0.389 32.948 32.600 -0.069 0.000 1.294 517 M HN 0.781 nan 8.290 nan 0.000 0.508 518 G N -1.049 107.136 108.800 -1.024 0.000 2.430 518 G HA2 0.450 4.410 3.960 0.000 0.000 0.300 518 G HA3 0.450 4.410 3.960 0.000 0.000 0.300 518 G C -2.290 172.572 174.900 -0.064 0.000 1.330 518 G CA -0.722 44.016 45.100 -0.604 0.000 0.813 518 G HN 0.259 nan 8.290 nan 0.000 0.487 519 Y N -1.718 118.599 120.300 0.029 0.000 2.644 519 Y HA 0.889 5.439 4.550 0.000 0.000 0.338 519 Y C -0.346 175.623 175.900 0.115 0.000 1.119 519 Y CA -1.089 57.121 58.100 0.183 0.000 1.060 519 Y CB 1.841 40.499 38.460 0.330 0.000 1.294 519 Y HN 1.047 nan 8.280 nan 0.000 0.472 520 S N -0.540 115.366 115.700 0.344 0.000 2.550 520 S HA 0.561 5.031 4.470 0.000 0.000 0.270 520 S C -0.226 174.459 174.600 0.143 0.000 1.145 520 S CA 0.070 58.347 58.200 0.128 0.000 0.852 520 S CB 1.472 64.653 63.200 -0.031 0.000 1.119 520 S HN 1.295 nan 8.310 nan 0.000 0.465 521 T N 1.078 115.660 114.554 0.047 0.000 2.989 521 T HA 0.320 4.670 4.350 0.000 0.000 0.250 521 T C 1.280 175.939 174.700 -0.068 0.000 0.981 521 T CA -0.116 61.935 62.100 -0.082 0.000 0.980 521 T CB -0.359 68.475 68.868 -0.056 0.000 1.133 521 T HN 0.485 nan 8.240 nan 0.000 0.489 522 K N 2.145 122.524 120.400 -0.034 0.000 2.209 522 K HA 0.086 4.406 4.320 0.000 0.000 0.204 522 K C -0.730 175.847 176.600 -0.039 0.000 1.048 522 K CA 1.356 57.624 56.287 -0.032 0.000 0.940 522 K CB -0.613 31.874 32.500 -0.022 0.000 0.729 522 K HN 0.455 nan 8.250 nan 0.000 0.451 523 P HA 0.023 nan 4.420 nan 0.000 0.203 523 P C -0.084 177.182 177.300 -0.057 0.000 1.206 523 P CA 0.574 63.645 63.100 -0.048 0.000 0.896 523 P CB 0.256 31.925 31.700 -0.053 0.000 0.728 524 Q N -1.039 118.723 119.800 -0.063 0.000 2.486 524 Q HA 0.532 4.873 4.340 0.000 0.000 0.274 524 Q C -0.578 175.349 176.000 -0.122 0.000 1.076 524 Q CA -1.007 54.750 55.803 -0.075 0.000 0.872 524 Q CB 1.098 29.810 28.738 -0.043 0.000 1.383 524 Q HN -0.028 nan 8.270 nan 0.000 0.478 525 L N 1.518 122.627 121.223 -0.190 0.000 2.456 525 L HA 0.432 4.772 4.340 0.000 0.000 0.277 525 L C -0.455 176.376 176.870 -0.065 0.000 1.124 525 L CA -0.301 54.304 54.840 -0.392 0.000 0.880 525 L CB 0.108 41.821 42.059 -0.577 0.000 1.192 525 L HN 0.547 nan 8.230 nan 0.000 0.463 526 A N 5.899 128.789 122.820 0.116 0.000 2.393 526 A HA 0.814 5.134 4.320 0.000 0.000 0.306 526 A C -0.753 177.091 177.584 0.433 0.000 1.050 526 A CA -0.474 51.711 52.037 0.246 0.000 0.724 526 A CB 1.206 20.275 19.000 0.115 0.000 1.248 526 A HN 0.631 nan 8.150 nan 0.000 0.424 527 I N 2.622 123.398 120.570 0.344 0.000 2.382 527 I HA 0.362 4.532 4.170 0.000 0.000 0.286 527 I C -0.805 175.449 176.117 0.228 0.000 1.002 527 I CA -0.826 60.667 61.300 0.322 0.000 1.135 527 I CB 1.992 40.147 38.000 0.257 0.000 1.288 527 I HN 0.336 nan 8.210 nan 0.000 0.448 528 V N 5.085 125.100 119.914 0.170 0.000 2.370 528 V HA 0.523 4.644 4.120 0.000 0.000 0.279 528 V C 0.396 176.522 176.094 0.054 0.000 1.029 528 V CA -0.382 61.955 62.300 0.062 0.000 0.870 528 V CB 1.239 33.003 31.823 -0.098 0.000 0.984 528 V HN 0.870 nan 8.190 nan 0.000 0.451 529 T N 1.416 116.028 114.554 0.097 0.000 2.888 529 T HA 0.584 4.934 4.350 0.000 0.000 0.288 529 T C -0.275 174.473 174.700 0.080 0.000 1.063 529 T CA -0.902 61.242 62.100 0.072 0.000 1.010 529 T CB 1.735 70.652 68.868 0.081 0.000 1.214 529 T HN 0.757 nan 8.240 nan 0.000 0.533 530 Q N 0.747 120.570 119.800 0.038 0.000 2.428 530 Q HA 0.049 4.389 4.340 0.000 0.000 0.276 530 Q C -0.629 175.428 176.000 0.095 0.000 1.059 530 Q CA -0.741 55.093 55.803 0.051 0.000 0.923 530 Q CB 0.708 29.416 28.738 -0.050 0.000 1.283 530 Q HN 0.782 nan 8.270 nan 0.000 0.447 531 W N 3.184 124.472 121.300 -0.020 0.000 2.351 531 W HA 0.408 5.068 4.660 0.000 0.000 0.311 531 W C -1.620 174.915 176.519 0.026 0.000 1.168 531 W CA -1.200 56.139 57.345 -0.010 0.000 1.200 531 W CB 1.296 30.774 29.460 0.029 0.000 1.221 531 W HN 0.665 nan 8.180 nan 0.000 0.519 532 C N 6.502 125.311 119.300 -0.819 0.000 2.273 532 C HA 0.262 4.722 4.460 0.000 0.000 0.328 532 C C 0.456 175.029 174.990 -0.695 0.000 1.275 532 C CA -0.529 58.206 59.018 -0.471 0.000 1.704 532 C CB 0.568 28.111 27.740 -0.328 0.000 2.326 532 C HN 0.484 nan 8.230 nan 0.000 0.517 533 E N 1.349 121.447 120.200 -0.170 0.000 2.343 533 E HA 0.548 4.898 4.350 0.000 0.000 0.269 533 E C 0.595 177.181 176.600 -0.023 0.000 1.047 533 E CA 0.949 57.326 56.400 -0.037 0.000 0.874 533 E CB 1.480 31.239 29.700 0.098 0.000 1.033 533 E HN 1.118 nan 8.360 nan 0.000 0.409 534 G N 1.417 110.243 108.800 0.044 0.000 2.756 534 G HA2 -0.178 3.782 3.960 0.000 0.000 0.678 534 G HA3 -0.178 3.782 3.960 0.000 0.000 0.678 534 G C -0.082 174.869 174.900 0.086 0.000 1.349 534 G CA -0.110 45.060 45.100 0.118 0.000 0.847 534 G HN 0.520 nan 8.290 nan 0.000 0.548 535 S N -1.286 114.503 115.700 0.149 0.000 2.748 535 S HA 0.856 5.326 4.470 0.000 0.000 0.299 535 S C 1.181 175.951 174.600 0.284 0.000 1.119 535 S CA 0.603 58.849 58.200 0.076 0.000 0.997 535 S CB 0.818 63.897 63.200 -0.202 0.000 1.223 535 S HN 2.170 nan 8.310 nan 0.000 0.541 536 S N 0.844 116.682 115.700 0.230 0.000 2.608 536 S HA 0.220 4.690 4.470 0.000 0.000 0.261 536 S C 1.161 175.898 174.600 0.228 0.000 1.314 536 S CA -0.457 57.798 58.200 0.092 0.000 0.992 536 S CB 0.301 63.386 63.200 -0.191 0.000 0.935 536 S HN 0.594 nan 8.310 nan 0.000 0.564 537 L N 0.787 122.059 121.223 0.082 0.000 2.083 537 L HA -0.014 4.327 4.340 0.000 0.000 0.209 537 L C 2.142 179.102 176.870 0.150 0.000 1.083 537 L CA 1.793 56.702 54.840 0.115 0.000 0.752 537 L CB -1.311 40.745 42.059 -0.005 0.000 0.899 537 L HN 0.886 nan 8.230 nan 0.000 0.433 538 Y N -0.907 119.421 120.300 0.047 0.000 2.114 538 Y HA -0.327 4.223 4.550 0.001 0.000 0.284 538 Y C 2.865 178.835 175.900 0.117 0.000 1.143 538 Y CA 2.269 60.446 58.100 0.127 0.000 1.135 538 Y CB -0.460 38.089 38.460 0.149 0.000 0.980 538 Y HN 0.380 nan 8.280 nan 0.000 0.499 539 H N -0.908 118.258 119.070 0.160 0.000 2.352 539 H HA -0.208 4.349 4.556 0.000 0.000 0.299 539 H C 2.098 177.369 175.328 -0.095 0.000 1.097 539 H CA 2.203 58.268 56.048 0.029 0.000 1.311 539 H CB -0.269 29.516 29.762 0.038 0.000 1.377 539 H HN 0.500 nan 8.280 nan 0.000 0.504 540 H N -0.306 118.798 119.070 0.056 0.000 2.321 540 H HA -0.116 4.440 4.556 0.000 0.000 0.300 540 H C 2.367 177.616 175.328 -0.131 0.000 1.087 540 H CA 1.267 57.322 56.048 0.012 0.000 1.319 540 H CB 0.190 30.078 29.762 0.210 0.000 1.379 540 H HN 0.263 nan 8.280 nan 0.000 0.501 541 L N -0.105 121.035 121.223 -0.138 0.000 2.131 541 L HA -0.088 4.252 4.340 0.000 0.000 0.206 541 L C 1.750 178.298 176.870 -0.537 0.000 1.087 541 L CA 1.582 56.174 54.840 -0.413 0.000 0.767 541 L CB -0.489 41.141 42.059 -0.715 0.000 0.917 541 L HN 0.383 nan 8.230 nan 0.000 0.441 542 H N -2.612 116.294 119.070 -0.273 0.000 2.893 542 H HA 0.325 4.881 4.556 0.000 0.000 0.270 542 H C 1.427 176.557 175.328 -0.330 0.000 1.095 542 H CA 0.021 55.861 56.048 -0.348 0.000 1.186 542 H CB 1.464 30.887 29.762 -0.565 0.000 1.562 542 H HN 0.111 nan 8.280 nan 0.000 0.536 543 I N 0.651 121.040 120.570 -0.301 0.000 3.393 543 I HA -0.016 4.154 4.170 0.000 0.000 0.250 543 I C 1.837 177.771 176.117 -0.305 0.000 1.122 543 I CA 0.547 61.657 61.300 -0.317 0.000 1.484 543 I CB -0.512 37.195 38.000 -0.489 0.000 1.468 543 I HN 0.020 nan 8.210 nan 0.000 0.461 544 I N -0.436 119.890 120.570 -0.407 0.000 3.883 544 I HA 0.237 4.407 4.170 0.000 0.000 0.326 544 I C -0.000 176.015 176.117 -0.170 0.000 1.283 544 I CA -0.031 61.120 61.300 -0.249 0.000 1.161 544 I CB -0.775 37.089 38.000 -0.227 0.000 1.012 544 I HN 0.181 nan 8.210 nan 0.000 0.421 545 E N 1.392 121.489 120.200 -0.170 0.000 2.222 545 E HA -0.171 4.179 4.350 0.000 0.000 0.189 545 E C -0.546 175.979 176.600 -0.125 0.000 1.415 545 E CA 0.593 56.919 56.400 -0.124 0.000 0.689 545 E CB -1.820 27.825 29.700 -0.092 0.000 1.107 545 E HN 0.550 nan 8.360 nan 0.000 0.350 546 T N 1.695 116.164 114.554 -0.142 0.000 2.799 546 T HA 0.125 4.475 4.350 0.000 0.000 0.296 546 T C 0.482 174.994 174.700 -0.314 0.000 0.947 546 T CA -0.224 61.704 62.100 -0.286 0.000 1.141 546 T CB 0.536 69.116 68.868 -0.479 0.000 0.891 546 T HN 0.054 nan 8.240 nan 0.000 0.533 547 K N 3.716 123.960 120.400 -0.260 0.000 2.127 547 K HA 0.305 4.626 4.320 0.000 0.000 0.261 547 K C -0.408 176.082 176.600 -0.182 0.000 1.129 547 K CA -0.079 56.115 56.287 -0.155 0.000 0.993 547 K CB -0.472 31.970 32.500 -0.096 0.000 1.410 547 K HN 0.452 nan 8.250 nan 0.000 0.380 548 F N 1.120 121.042 119.950 -0.046 0.000 2.459 548 F HA 0.069 4.597 4.527 0.000 0.000 0.346 548 F C 1.296 177.070 175.800 -0.043 0.000 1.128 548 F CA -0.277 57.693 58.000 -0.051 0.000 1.268 548 F CB 0.647 39.606 39.000 -0.068 0.000 1.161 548 F HN 0.358 nan 8.300 nan 0.000 0.583 549 E N 1.905 122.214 120.200 0.181 0.000 2.398 549 E HA -0.054 4.296 4.350 0.000 0.000 0.263 549 E C 0.902 177.546 176.600 0.074 0.000 1.046 549 E CA -0.409 56.046 56.400 0.091 0.000 0.908 549 E CB 0.744 30.483 29.700 0.065 0.000 0.963 549 E HN 0.588 nan 8.360 nan 0.000 0.431 550 M N 3.099 122.719 119.600 0.034 0.000 2.144 550 M HA -0.184 4.296 4.480 0.000 0.000 0.260 550 M C 1.345 177.643 176.300 -0.004 0.000 1.067 550 M CA 1.738 57.043 55.300 0.008 0.000 1.095 550 M CB -0.277 32.322 32.600 -0.002 0.000 1.365 550 M HN 0.622 nan 8.290 nan 0.000 0.406 551 I N -0.455 120.118 120.570 0.004 0.000 2.163 551 I HA -0.278 3.892 4.170 0.000 0.000 0.243 551 I C 2.428 178.535 176.117 -0.017 0.000 1.085 551 I CA 1.412 62.711 61.300 -0.003 0.000 1.347 551 I CB -1.061 36.942 38.000 0.006 0.000 1.044 551 I HN 0.202 nan 8.210 nan 0.000 0.408 552 K N 0.794 121.189 120.400 -0.008 0.000 2.057 552 K HA -0.062 4.258 4.320 0.000 0.000 0.206 552 K C 2.171 178.669 176.600 -0.169 0.000 1.050 552 K CA 1.438 57.694 56.287 -0.051 0.000 0.935 552 K CB -0.448 32.080 32.500 0.047 0.000 0.715 552 K HN 0.307 nan 8.250 nan 0.000 0.439 553 L N 0.483 121.614 121.223 -0.153 0.000 2.012 553 L HA -0.203 4.138 4.340 0.000 0.000 0.210 553 L C 2.421 179.211 176.870 -0.134 0.000 1.073 553 L CA 1.267 55.987 54.840 -0.200 0.000 0.748 553 L CB -0.421 41.572 42.059 -0.110 0.000 0.891 553 L HN 0.098 nan 8.230 nan 0.000 0.431 554 I N -0.317 120.209 120.570 -0.074 0.000 2.361 554 I HA -0.291 3.879 4.170 0.000 0.000 0.251 554 I C 2.134 178.236 176.117 -0.026 0.000 1.133 554 I CA 1.298 62.576 61.300 -0.036 0.000 1.413 554 I CB -0.316 37.674 38.000 -0.016 0.000 1.073 554 I HN 0.306 nan 8.210 nan 0.000 0.424 555 D N 1.263 121.634 120.400 -0.049 0.000 2.097 555 D HA -0.162 4.478 4.640 0.000 0.000 0.197 555 D C 2.153 178.423 176.300 -0.050 0.000 0.984 555 D CA 1.413 55.389 54.000 -0.041 0.000 0.826 555 D CB -0.030 40.741 40.800 -0.049 0.000 0.973 555 D HN 0.258 nan 8.370 nan 0.000 0.460 556 I N 0.516 121.018 120.570 -0.114 0.000 2.208 556 I HA -0.293 3.877 4.170 0.000 0.000 0.245 556 I C 2.451 178.552 176.117 -0.026 0.000 1.097 556 I CA 1.191 62.417 61.300 -0.122 0.000 1.363 556 I CB -0.320 37.524 38.000 -0.260 0.000 1.051 556 I HN 0.062 nan 8.210 nan 0.000 0.413 557 A N 0.438 123.257 122.820 -0.002 0.000 1.902 557 A HA -0.234 4.086 4.320 0.000 0.000 0.217 557 A C 2.476 180.178 177.584 0.197 0.000 1.181 557 A CA 1.584 53.695 52.037 0.123 0.000 0.623 557 A CB -0.604 18.441 19.000 0.075 0.000 0.818 557 A HN 0.311 nan 8.150 nan 0.000 0.443 558 R N -0.587 119.972 120.500 0.098 0.000 2.073 558 R HA -0.161 4.179 4.340 0.000 0.000 0.234 558 R C 2.411 178.742 176.300 0.050 0.000 1.134 558 R CA 1.918 58.065 56.100 0.078 0.000 0.952 558 R CB -0.285 30.041 30.300 0.043 0.000 0.850 558 R HN 0.719 nan 8.270 nan 0.000 0.433 559 Q N -1.027 118.794 119.800 0.034 0.000 2.119 559 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 559 Q C 1.991 177.989 176.000 -0.002 0.000 0.972 559 Q CA 1.955 57.770 55.803 0.020 0.000 0.847 559 Q CB 0.052 28.800 28.738 0.016 0.000 0.903 559 Q HN 0.353 nan 8.270 nan 0.000 0.433 560 T N 1.070 115.641 114.554 0.029 0.000 2.652 560 T HA -0.205 4.145 4.350 0.000 0.000 0.267 560 T C 1.968 176.586 174.700 -0.136 0.000 1.039 560 T CA 1.350 63.459 62.100 0.015 0.000 1.153 560 T CB -0.440 68.536 68.868 0.180 0.000 0.863 560 T HN 0.408 nan 8.240 nan 0.000 0.428 561 A N 1.203 123.962 122.820 -0.102 0.000 1.948 561 A HA -0.235 4.086 4.320 0.000 0.000 0.220 561 A C 2.288 179.698 177.584 -0.289 0.000 1.177 561 A CA 2.175 54.030 52.037 -0.303 0.000 0.636 561 A CB -0.828 18.120 19.000 -0.088 0.000 0.815 561 A HN 0.456 nan 8.150 nan 0.000 0.449 562 Q N -0.307 119.401 119.800 -0.152 0.000 2.084 562 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 562 Q C 1.992 177.821 176.000 -0.285 0.000 0.978 562 Q CA 2.177 57.901 55.803 -0.132 0.000 0.844 562 Q CB -0.948 27.788 28.738 -0.003 0.000 0.898 562 Q HN 0.513 nan 8.270 nan 0.000 0.426 563 G N -0.037 108.589 108.800 -0.290 0.000 2.421 563 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 563 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 563 G C 1.284 175.947 174.900 -0.395 0.000 1.171 563 G CA 1.075 45.972 45.100 -0.339 0.000 0.775 563 G HN 0.270 nan 8.290 nan 0.000 0.543 564 M N 0.912 120.141 119.600 -0.618 0.000 2.117 564 M HA -0.040 4.440 4.480 0.000 0.000 0.262 564 M C 2.031 177.714 176.300 -1.027 0.000 1.065 564 M CA 1.227 55.897 55.300 -1.050 0.000 1.114 564 M CB -1.042 30.385 32.600 -1.954 0.000 1.361 564 M HN 0.216 nan 8.290 nan 0.000 0.408 565 D N -0.604 119.353 120.400 -0.739 0.000 2.178 565 D HA -0.203 4.437 4.640 0.000 0.000 0.201 565 D C 1.916 178.062 176.300 -0.258 0.000 0.980 565 D CA 0.993 54.771 54.000 -0.371 0.000 0.842 565 D CB -0.123 40.577 40.800 -0.166 0.000 0.948 565 D HN 0.401 nan 8.370 nan 0.000 0.472 566 Y N 0.696 120.754 120.300 -0.403 0.000 2.163 566 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 566 Y C 2.007 177.765 175.900 -0.237 0.000 1.136 566 Y CA 1.445 59.348 58.100 -0.329 0.000 1.147 566 Y CB -0.325 37.800 38.460 -0.558 0.000 0.987 566 Y HN -0.027 nan 8.280 nan 0.000 0.509 567 L N -0.720 120.340 121.223 -0.271 0.000 2.017 567 L HA -0.285 4.055 4.340 0.000 0.000 0.208 567 L C 2.415 179.182 176.870 -0.171 0.000 1.073 567 L CA 2.004 56.718 54.840 -0.210 0.000 0.745 567 L CB -0.955 41.068 42.059 -0.059 0.000 0.894 567 L HN 0.347 nan 8.230 nan 0.000 0.432 568 H N -0.675 118.181 119.070 -0.356 0.000 2.457 568 H HA -0.069 4.488 4.556 0.000 0.000 0.294 568 H C 2.240 177.270 175.328 -0.497 0.000 1.064 568 H CA 0.517 56.200 56.048 -0.609 0.000 1.330 568 H CB 0.149 29.358 29.762 -0.922 0.000 1.395 568 H HN 0.399 nan 8.280 nan 0.000 0.541 569 A N 0.972 123.651 122.820 -0.235 0.000 2.119 569 A HA -0.080 4.240 4.320 0.000 0.000 0.217 569 A C 1.694 179.177 177.584 -0.169 0.000 1.153 569 A CA 0.936 52.865 52.037 -0.180 0.000 0.692 569 A CB 0.040 18.942 19.000 -0.164 0.000 0.799 569 A HN 0.256 nan 8.150 nan 0.000 0.458 570 K N -0.163 120.102 120.400 -0.225 0.000 2.498 570 K HA 0.248 4.568 4.320 0.000 0.000 0.207 570 K C 0.004 176.573 176.600 -0.051 0.000 1.033 570 K CA 0.299 56.475 56.287 -0.185 0.000 1.138 570 K CB 0.271 32.567 32.500 -0.340 0.000 0.860 570 K HN 0.273 nan 8.250 nan 0.000 0.490 571 S N 0.993 116.721 115.700 0.047 0.000 3.533 571 S HA -0.171 4.299 4.470 0.000 0.000 0.347 571 S C 0.152 174.879 174.600 0.212 0.000 1.101 571 S CA 0.587 58.917 58.200 0.218 0.000 1.009 571 S CB -1.371 61.917 63.200 0.147 0.000 0.916 571 S HN 0.378 nan 8.310 nan 0.000 0.496 572 I N 1.449 122.126 120.570 0.179 0.000 2.315 572 I HA 0.395 4.565 4.170 0.000 0.000 0.291 572 I C 0.298 176.631 176.117 0.360 0.000 1.006 572 I CA -0.299 61.118 61.300 0.195 0.000 1.265 572 I CB 1.030 39.101 38.000 0.118 0.000 1.387 572 I HN 0.157 nan 8.210 nan 0.000 0.475 573 I N 5.785 126.542 120.570 0.311 0.000 2.330 573 I HA 0.142 4.313 4.170 0.000 0.000 0.289 573 I C 1.319 177.570 176.117 0.222 0.000 1.001 573 I CA -0.462 61.050 61.300 0.353 0.000 1.193 573 I CB 1.278 39.433 38.000 0.258 0.000 1.345 573 I HN 0.668 nan 8.210 nan 0.000 0.461 574 H N 6.808 125.958 119.070 0.132 0.000 2.389 574 H HA -0.058 4.499 4.556 0.000 0.000 0.299 574 H C 1.227 176.508 175.328 -0.079 0.000 1.081 574 H CA 1.684 57.700 56.048 -0.053 0.000 1.345 574 H CB 0.408 30.070 29.762 -0.167 0.000 1.393 574 H HN 0.618 nan 8.280 nan 0.000 0.520 575 R N -0.786 119.808 120.500 0.157 0.000 3.997 575 R HA -0.209 4.131 4.340 0.000 0.000 0.431 575 R C -0.291 176.086 176.300 0.130 0.000 1.066 575 R CA 1.460 57.579 56.100 0.031 0.000 1.382 575 R CB -1.175 28.902 30.300 -0.370 0.000 1.978 575 R HN 0.328 nan 8.270 nan 0.000 0.550 576 D N -0.224 120.344 120.400 0.279 0.000 3.007 576 D HA 0.184 4.825 4.640 0.000 0.000 0.363 576 D C -0.764 175.571 176.300 0.058 0.000 1.474 576 D CA -0.263 53.840 54.000 0.173 0.000 0.767 576 D CB 0.361 41.190 40.800 0.048 0.000 1.227 576 D HN 0.120 nan 8.370 nan 0.000 0.471 577 L N 1.950 123.118 121.223 -0.092 0.000 2.455 577 L HA 0.238 4.578 4.340 0.000 0.000 0.272 577 L C -0.127 176.460 176.870 -0.472 0.000 1.174 577 L CA 0.632 55.225 54.840 -0.411 0.000 0.869 577 L CB 0.103 42.030 42.059 -0.221 0.000 1.130 577 L HN 0.198 nan 8.230 nan 0.000 0.474 578 K N 0.658 120.645 120.400 -0.688 0.000 2.610 578 K HA 0.166 4.486 4.320 0.000 0.000 0.278 578 K C 0.325 176.519 176.600 -0.678 0.000 0.964 578 K CA -0.288 55.227 56.287 -1.286 0.000 0.859 578 K CB 1.044 32.392 32.500 -1.919 0.000 1.434 578 K HN 0.400 nan 8.250 nan 0.000 0.410 579 S N 0.622 116.101 115.700 -0.368 0.000 2.440 579 S HA -0.204 4.267 4.470 0.000 0.000 0.238 579 S C 1.134 175.639 174.600 -0.158 0.000 1.010 579 S CA 1.237 59.403 58.200 -0.056 0.000 0.972 579 S CB -0.658 62.715 63.200 0.290 0.000 0.774 579 S HN 0.618 nan 8.310 nan 0.000 0.501 580 N N 2.856 121.373 118.700 -0.305 0.000 2.149 580 N HA -0.049 4.691 4.740 0.000 0.000 0.188 580 N C 0.582 175.773 175.510 -0.530 0.000 1.019 580 N CA 1.254 54.091 53.050 -0.355 0.000 0.857 580 N CB -0.482 37.742 38.487 -0.438 0.000 0.997 580 N HN 0.496 nan 8.380 nan 0.000 0.426 581 N N 0.435 118.820 118.700 -0.525 0.000 2.268 581 N HA 0.196 4.936 4.740 0.000 0.000 0.204 581 N C -0.288 174.862 175.510 -0.600 0.000 1.124 581 N CA 0.073 52.815 53.050 -0.513 0.000 0.838 581 N CB 0.769 39.113 38.487 -0.238 0.000 0.994 581 N HN 0.255 nan 8.380 nan 0.000 0.489 582 I N 1.081 121.265 120.570 -0.644 0.000 2.354 582 I HA 0.292 4.462 4.170 0.000 0.000 0.286 582 I C -0.767 175.081 176.117 -0.447 0.000 1.007 582 I CA -0.591 60.478 61.300 -0.384 0.000 1.167 582 I CB 0.430 38.312 38.000 -0.197 0.000 1.320 582 I HN -0.225 nan 8.210 nan 0.000 0.458 583 F N 6.196 126.149 119.950 0.005 0.000 2.443 583 F HA 0.433 4.960 4.527 0.000 0.000 0.335 583 F C -0.074 175.743 175.800 0.028 0.000 1.104 583 F CA -0.827 57.182 58.000 0.016 0.000 1.013 583 F CB 1.370 40.356 39.000 -0.023 0.000 1.136 583 F HN 0.225 nan 8.300 nan 0.000 0.470 584 L N 4.145 125.499 121.223 0.217 0.000 2.315 584 L HA 0.187 4.528 4.340 0.000 0.000 0.278 584 L C 0.144 177.104 176.870 0.150 0.000 1.088 584 L CA -0.047 54.872 54.840 0.131 0.000 0.899 584 L CB -0.328 41.757 42.059 0.044 0.000 1.277 584 L HN 0.552 nan 8.230 nan 0.000 0.431 585 H N 4.993 124.093 119.070 0.051 0.000 2.803 585 H HA 0.020 4.576 4.556 0.000 0.000 0.330 585 H C 0.093 175.436 175.328 0.025 0.000 1.057 585 H CA 0.050 56.107 56.048 0.014 0.000 1.458 585 H CB 0.884 30.643 29.762 -0.005 0.000 1.470 585 H HN 0.556 nan 8.280 nan 0.000 0.560 586 E N 3.525 123.431 120.200 -0.489 0.000 2.660 586 E HA -0.264 4.086 4.350 0.000 0.000 0.260 586 E C 0.102 176.643 176.600 -0.098 0.000 1.122 586 E CA 1.304 57.516 56.400 -0.315 0.000 0.755 586 E CB -1.155 28.318 29.700 -0.378 0.000 1.345 586 E HN 0.868 nan 8.360 nan 0.000 0.421 587 D N -2.041 118.342 120.400 -0.028 0.000 3.077 587 D HA -0.229 4.412 4.640 0.000 0.000 0.217 587 D C 1.089 177.397 176.300 0.013 0.000 1.162 587 D CA 1.509 55.522 54.000 0.022 0.000 0.943 587 D CB -0.891 39.941 40.800 0.052 0.000 1.122 587 D HN 0.437 nan 8.370 nan 0.000 0.413 588 L N -3.693 117.530 121.223 -0.001 0.000 3.327 588 L HA 0.346 4.686 4.340 0.000 0.000 0.299 588 L C -0.106 176.771 176.870 0.010 0.000 1.201 588 L CA 0.485 55.325 54.840 0.000 0.000 1.059 588 L CB -0.408 41.654 42.059 0.004 0.000 1.488 588 L HN -0.117 nan 8.230 nan 0.000 0.609 589 T N 1.349 115.928 114.554 0.042 0.000 2.824 589 T HA 0.666 5.017 4.350 0.000 0.000 0.282 589 T C -0.176 174.572 174.700 0.079 0.000 0.993 589 T CA -0.390 61.750 62.100 0.068 0.000 0.967 589 T CB 2.804 71.744 68.868 0.120 0.000 0.960 589 T HN -0.074 nan 8.240 nan 0.000 0.441 590 V N 4.670 124.615 119.914 0.051 0.000 2.432 590 V HA 0.362 4.482 4.120 0.000 0.000 0.275 590 V C -0.068 176.076 176.094 0.084 0.000 1.043 590 V CA -0.527 61.806 62.300 0.055 0.000 0.925 590 V CB 0.823 32.655 31.823 0.015 0.000 0.985 590 V HN 0.660 nan 8.190 nan 0.000 0.466 591 K N 6.102 126.583 120.400 0.137 0.000 2.394 591 K HA 0.543 4.864 4.320 0.000 0.000 0.260 591 K C -0.704 176.040 176.600 0.240 0.000 0.967 591 K CA -0.429 55.955 56.287 0.162 0.000 0.855 591 K CB 2.264 34.845 32.500 0.136 0.000 1.101 591 K HN 0.500 nan 8.250 nan 0.000 0.433 592 I N 1.967 122.646 120.570 0.182 0.000 2.416 592 I HA 0.214 4.384 4.170 0.000 0.000 0.288 592 I C 0.978 177.302 176.117 0.345 0.000 1.051 592 I CA 0.021 61.418 61.300 0.163 0.000 1.375 592 I CB 1.086 39.120 38.000 0.056 0.000 1.407 592 I HN 0.586 nan 8.210 nan 0.000 0.516 593 G N 3.248 112.266 108.800 0.365 0.000 2.714 593 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 593 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 593 G C -1.019 174.047 174.900 0.278 0.000 1.308 593 G CA -0.343 45.036 45.100 0.466 0.000 0.964 593 G HN 0.622 nan 8.290 nan 0.000 0.484 594 D N -1.578 118.986 120.400 0.273 0.000 4.621 594 D HA -0.174 4.466 4.640 0.000 0.000 0.241 594 D C -0.544 175.626 176.300 -0.217 0.000 1.065 594 D CA 0.392 54.459 54.000 0.112 0.000 1.247 594 D CB -0.792 40.062 40.800 0.090 0.000 0.793 594 D HN 0.240 nan 8.370 nan 0.000 0.391 595 F N 1.076 120.961 119.950 -0.109 0.000 2.708 595 F HA 0.349 4.876 4.527 0.000 0.000 0.300 595 F C 2.174 177.875 175.800 -0.165 0.000 1.118 595 F CA 0.126 57.981 58.000 -0.241 0.000 1.307 595 F CB 0.746 39.632 39.000 -0.189 0.000 0.986 595 F HN 0.397 nan 8.300 nan 0.000 0.522 596 G N 0.243 109.069 108.800 0.043 0.000 2.462 596 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 596 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 596 G C 1.483 176.464 174.900 0.135 0.000 1.121 596 G CA 0.916 46.095 45.100 0.131 0.000 0.758 596 G HN 0.408 nan 8.290 nan 0.000 0.559 597 L N 0.200 121.428 121.223 0.009 0.000 2.590 597 L HA 0.413 4.753 4.340 0.000 0.000 0.227 597 L C 1.733 178.530 176.870 -0.121 0.000 1.099 597 L CA -0.261 54.566 54.840 -0.021 0.000 0.872 597 L CB 0.168 42.190 42.059 -0.062 0.000 1.088 597 L HN 0.184 nan 8.230 nan 0.000 0.479 598 A N 0.328 123.060 122.820 -0.148 0.000 2.483 598 A HA 0.448 4.768 4.320 0.000 0.000 0.238 598 A C 0.212 177.775 177.584 -0.034 0.000 1.070 598 A CA 0.418 52.406 52.037 -0.081 0.000 0.770 598 A CB 0.044 19.088 19.000 0.074 0.000 1.008 598 A HN 0.220 nan 8.150 nan 0.000 0.497 599 T N 0.018 114.566 114.554 -0.010 0.000 2.907 599 T HA 0.669 5.019 4.350 0.000 0.000 0.290 599 T C -0.279 174.433 174.700 0.021 0.000 1.066 599 T CA -0.520 61.572 62.100 -0.014 0.000 1.012 599 T CB 1.541 70.387 68.868 -0.036 0.000 1.184 599 T HN 0.642 nan 8.240 nan 0.000 0.522 614 S N -0.294 115.439 115.700 0.055 0.000 3.480 614 S HA 0.344 4.814 4.470 0.000 0.000 0.411 614 S C 0.302 174.902 174.600 -0.000 0.000 1.164 614 S CA 1.162 59.383 58.200 0.035 0.000 1.084 614 S CB -0.813 62.403 63.200 0.027 0.000 0.759 614 S HN 1.024 nan 8.310 nan 0.000 0.515 615 G N 3.701 112.515 108.800 0.023 0.000 3.454 615 G HA2 0.401 4.361 3.960 0.000 0.000 0.162 615 G HA3 0.401 4.361 3.960 0.000 0.000 0.162 615 G C -0.795 174.133 174.900 0.047 0.000 1.223 615 G CA -0.232 44.870 45.100 0.004 0.000 1.394 615 G HN 0.700 nan 8.290 nan 0.000 0.709 616 S N 0.683 116.427 115.700 0.073 0.000 2.525 616 S HA 0.459 4.929 4.470 0.000 0.000 0.278 616 S C 1.209 175.955 174.600 0.243 0.000 1.234 616 S CA -0.155 58.138 58.200 0.155 0.000 1.058 616 S CB 1.246 64.524 63.200 0.129 0.000 0.983 616 S HN 0.611 nan 8.310 nan 0.000 0.495 617 I N 0.540 121.268 120.570 0.263 0.000 3.616 617 I HA 0.234 4.404 4.170 0.000 0.000 0.296 617 I C 1.237 177.493 176.117 0.231 0.000 1.226 617 I CA 0.223 61.653 61.300 0.215 0.000 1.394 617 I CB -0.210 37.871 38.000 0.134 0.000 1.171 617 I HN 0.401 nan 8.210 nan 0.000 0.442 618 L N 0.593 121.922 121.223 0.176 0.000 2.349 618 L HA -0.074 4.266 4.340 0.000 0.000 0.220 618 L C 1.642 178.352 176.870 -0.266 0.000 1.130 618 L CA 1.717 56.461 54.840 -0.160 0.000 0.791 618 L CB -0.756 40.913 42.059 -0.649 0.000 0.918 618 L HN 0.513 nan 8.230 nan 0.000 0.444 619 W N -2.607 118.780 121.300 0.145 0.000 3.008 619 W HA 0.294 4.955 4.660 0.000 0.000 0.355 619 W C 0.616 177.329 176.519 0.324 0.000 1.095 619 W CA -0.635 56.821 57.345 0.185 0.000 1.738 619 W CB 0.057 29.589 29.460 0.121 0.000 1.091 619 W HN 0.041 nan 8.180 nan 0.000 0.574 620 M N 1.161 121.014 119.600 0.420 0.000 2.200 620 M HA 0.349 4.829 4.480 0.000 0.000 0.355 620 M C 0.645 176.936 176.300 -0.015 0.000 1.283 620 M CA 0.040 55.482 55.300 0.237 0.000 1.124 620 M CB 0.952 33.639 32.600 0.145 0.000 1.625 620 M HN -0.178 nan 8.290 nan 0.000 0.463 621 A N 6.474 129.139 122.820 -0.259 0.000 2.407 621 A HA 0.315 4.635 4.320 0.000 0.000 0.248 621 A C -1.936 175.336 177.584 -0.519 0.000 1.082 621 A CA -1.296 50.223 52.037 -0.864 0.000 0.785 621 A CB -0.375 18.311 19.000 -0.523 0.000 1.020 621 A HN 0.686 nan 8.150 nan 0.000 0.489 622 P HA -0.262 nan 4.420 nan 0.000 0.217 622 P C 0.955 178.102 177.300 -0.256 0.000 1.162 622 P CA 2.236 65.143 63.100 -0.321 0.000 0.901 622 P CB -0.011 31.518 31.700 -0.286 0.000 0.793 623 E N -0.879 119.171 120.200 -0.250 0.000 2.130 623 E HA -0.149 4.202 4.350 0.000 0.000 0.196 623 E C 1.839 178.302 176.600 -0.229 0.000 0.998 623 E CA 1.306 57.581 56.400 -0.208 0.000 0.806 623 E CB -1.112 28.476 29.700 -0.186 0.000 0.738 623 E HN 0.120 nan 8.360 nan 0.000 0.459 624 V N 0.982 120.733 119.914 -0.272 0.000 2.488 624 V HA -0.105 4.015 4.120 0.000 0.000 0.246 624 V C 2.178 178.157 176.094 -0.192 0.000 1.046 624 V CA 1.103 63.212 62.300 -0.319 0.000 1.053 624 V CB -0.247 31.360 31.823 -0.361 0.000 0.679 624 V HN 0.242 nan 8.190 nan 0.000 0.458 625 I N 0.957 121.434 120.570 -0.156 0.000 3.334 625 I HA -0.033 4.137 4.170 0.000 0.000 0.282 625 I C 0.824 176.888 176.117 -0.088 0.000 1.313 625 I CA 0.442 61.684 61.300 -0.096 0.000 1.396 625 I CB -0.084 37.862 38.000 -0.090 0.000 1.054 625 I HN 0.387 nan 8.210 nan 0.000 0.495 626 R N 0.322 120.755 120.500 -0.110 0.000 2.569 626 R HA 0.344 4.685 4.340 0.000 0.000 0.293 626 R C -0.978 175.269 176.300 -0.088 0.000 1.186 626 R CA -0.793 55.256 56.100 -0.085 0.000 0.956 626 R CB 0.454 30.692 30.300 -0.103 0.000 1.196 626 R HN -0.122 nan 8.270 nan 0.000 0.444 627 M N 4.019 123.581 119.600 -0.062 0.000 2.612 627 M HA 0.054 4.535 4.480 0.000 0.000 0.336 627 M C -0.800 175.466 176.300 -0.058 0.000 1.699 627 M CA 0.756 56.019 55.300 -0.063 0.000 1.284 627 M CB -0.326 32.255 32.600 -0.031 0.000 1.957 627 M HN 0.787 nan 8.290 nan 0.000 0.456 628 Q N 1.672 121.426 119.800 -0.076 0.000 2.429 628 Q HA 0.450 4.791 4.340 0.000 0.000 0.247 628 Q C -1.243 174.712 176.000 -0.075 0.000 0.915 628 Q CA -0.597 55.168 55.803 -0.064 0.000 0.971 628 Q CB 1.186 29.890 28.738 -0.057 0.000 1.468 628 Q HN 0.403 nan 8.270 nan 0.000 0.439 629 D N 1.353 121.717 120.400 -0.060 0.000 2.252 629 D HA 0.163 4.803 4.640 0.000 0.000 0.289 629 D C 0.719 177.000 176.300 -0.032 0.000 1.161 629 D CA -0.283 53.693 54.000 -0.041 0.000 1.060 629 D CB 0.550 41.330 40.800 -0.033 0.000 1.143 629 D HN 0.553 nan 8.370 nan 0.000 0.519 630 K N 0.213 120.603 120.400 -0.016 0.000 2.097 630 K HA -0.097 4.223 4.320 0.000 0.000 0.206 630 K C 0.879 177.486 176.600 0.012 0.000 1.049 630 K CA 0.692 56.979 56.287 0.001 0.000 0.933 630 K CB -0.158 32.346 32.500 0.006 0.000 0.717 630 K HN 0.264 nan 8.250 nan 0.000 0.442 631 N N 0.848 119.549 118.700 0.001 0.000 2.706 631 N HA 0.106 4.846 4.740 0.000 0.000 0.240 631 N C -2.169 173.325 175.510 -0.028 0.000 1.039 631 N CA -1.233 51.829 53.050 0.021 0.000 0.888 631 N CB 1.213 39.714 38.487 0.023 0.000 1.128 631 N HN -0.074 nan 8.380 nan 0.000 0.512 632 P HA 0.067 nan 4.420 nan 0.000 0.257 632 P C -0.632 176.528 177.300 -0.232 0.000 1.241 632 P CA 0.194 63.171 63.100 -0.205 0.000 0.816 632 P CB 0.234 31.740 31.700 -0.323 0.000 1.150 633 Y N 1.363 121.653 120.300 -0.018 0.000 2.319 633 Y HA 0.354 4.904 4.550 0.000 0.000 0.328 633 Y C 1.450 177.324 175.900 -0.043 0.000 1.133 633 Y CA 0.293 58.392 58.100 -0.001 0.000 1.265 633 Y CB 0.952 39.424 38.460 0.021 0.000 1.218 633 Y HN 0.005 nan 8.280 nan 0.000 0.508 634 S N 1.251 117.030 115.700 0.132 0.000 2.688 634 S HA 0.411 4.881 4.470 0.000 0.000 0.275 634 S C 0.200 174.836 174.600 0.061 0.000 1.175 634 S CA -0.997 57.177 58.200 -0.043 0.000 0.818 634 S CB 0.301 63.450 63.200 -0.086 0.000 1.157 634 S HN 0.570 nan 8.310 nan 0.000 0.482 635 F N 0.888 120.773 119.950 -0.108 0.000 2.161 635 F HA -0.164 4.363 4.527 0.000 0.000 0.300 635 F C 2.729 178.576 175.800 0.077 0.000 1.089 635 F CA 1.167 59.002 58.000 -0.276 0.000 1.282 635 F CB -0.259 38.481 39.000 -0.434 0.000 1.010 635 F HN 0.517 nan 8.300 nan 0.000 0.485 636 Q N 0.355 120.289 119.800 0.222 0.000 2.167 636 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 636 Q C 2.385 178.518 176.000 0.221 0.000 0.970 636 Q CA 1.765 57.677 55.803 0.182 0.000 0.855 636 Q CB -0.338 28.457 28.738 0.095 0.000 0.911 636 Q HN 0.402 nan 8.270 nan 0.000 0.438 637 S N 0.118 115.948 115.700 0.216 0.000 2.383 637 S HA -0.161 4.310 4.470 0.000 0.000 0.227 637 S C 1.354 176.180 174.600 0.376 0.000 1.026 637 S CA 1.248 59.593 58.200 0.242 0.000 0.981 637 S CB -0.238 63.085 63.200 0.205 0.000 0.818 637 S HN 0.205 nan 8.310 nan 0.000 0.472 638 D N 1.623 122.288 120.400 0.442 0.000 2.097 638 D HA -0.023 4.617 4.640 0.000 0.000 0.195 638 D C 2.127 178.756 176.300 0.548 0.000 0.989 638 D CA 1.029 55.343 54.000 0.523 0.000 0.827 638 D CB -0.631 40.595 40.800 0.709 0.000 0.966 638 D HN 0.298 nan 8.370 nan 0.000 0.456 639 V N 0.504 120.702 119.914 0.473 0.000 2.324 639 V HA -0.290 3.830 4.120 0.000 0.000 0.250 639 V C 2.182 178.457 176.094 0.301 0.000 1.060 639 V CA 1.612 64.042 62.300 0.217 0.000 1.042 639 V CB -0.667 31.146 31.823 -0.017 0.000 0.650 639 V HN 0.256 nan 8.190 nan 0.000 0.450 640 Y N 1.113 121.531 120.300 0.197 0.000 2.181 640 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 640 Y C 2.385 178.411 175.900 0.210 0.000 1.146 640 Y CA 1.606 59.800 58.100 0.158 0.000 1.164 640 Y CB -0.452 38.075 38.460 0.112 0.000 0.982 640 Y HN 0.158 nan 8.280 nan 0.000 0.515 641 A N 0.192 123.283 122.820 0.452 0.000 1.883 641 A HA -0.265 4.055 4.320 0.000 0.000 0.217 641 A C 2.161 179.970 177.584 0.374 0.000 1.186 641 A CA 1.757 54.061 52.037 0.445 0.000 0.624 641 A CB -1.626 17.626 19.000 0.420 0.000 0.822 641 A HN 0.666 nan 8.150 nan 0.000 0.444 642 F N 1.350 121.433 119.950 0.222 0.000 2.126 642 F HA -0.090 4.437 4.527 0.000 0.000 0.299 642 F C 2.287 178.140 175.800 0.088 0.000 1.096 642 F CA 1.496 59.610 58.000 0.190 0.000 1.255 642 F CB -0.792 38.401 39.000 0.321 0.000 0.997 642 F HN 0.197 nan 8.300 nan 0.000 0.479 643 G N 1.101 109.867 108.800 -0.056 0.000 2.469 643 G HA2 -0.263 3.698 3.960 0.000 0.000 0.220 643 G HA3 -0.263 3.698 3.960 0.000 0.000 0.220 643 G C 1.644 176.374 174.900 -0.283 0.000 1.136 643 G CA 1.184 46.137 45.100 -0.245 0.000 0.759 643 G HN 0.398 nan 8.290 nan 0.000 0.562 644 I N 1.428 121.840 120.570 -0.264 0.000 2.439 644 I HA -0.093 4.077 4.170 0.000 0.000 0.251 644 I C 3.083 179.184 176.117 -0.027 0.000 1.139 644 I CA 1.185 62.337 61.300 -0.248 0.000 1.438 644 I CB -1.043 36.691 38.000 -0.443 0.000 1.085 644 I HN 0.237 nan 8.210 nan 0.000 0.427 645 V N -0.512 119.439 119.914 0.061 0.000 2.548 645 V HA -0.133 3.987 4.120 0.000 0.000 0.249 645 V C 2.304 178.328 176.094 -0.118 0.000 1.055 645 V CA 1.092 63.441 62.300 0.081 0.000 1.065 645 V CB -0.640 31.247 31.823 0.106 0.000 0.681 645 V HN 0.270 nan 8.190 nan 0.000 0.462 646 L N -0.950 120.076 121.223 -0.328 0.000 2.017 646 L HA -0.149 4.191 4.340 0.000 0.000 0.208 646 L C 2.650 179.441 176.870 -0.132 0.000 1.073 646 L CA 2.640 57.303 54.840 -0.296 0.000 0.745 646 L CB -0.855 40.973 42.059 -0.385 0.000 0.894 646 L HN 0.489 nan 8.230 nan 0.000 0.432 647 Y N 1.106 121.279 120.300 -0.212 0.000 2.128 647 Y HA -0.307 4.244 4.550 0.000 0.000 0.284 647 Y C 2.538 178.368 175.900 -0.117 0.000 1.154 647 Y CA 1.934 59.930 58.100 -0.174 0.000 1.149 647 Y CB -0.093 38.228 38.460 -0.231 0.000 0.976 647 Y HN 0.185 nan 8.280 nan 0.000 0.505 648 E N 0.153 120.412 120.200 0.098 0.000 2.038 648 E HA -0.250 4.100 4.350 0.000 0.000 0.195 648 E C 2.228 178.817 176.600 -0.019 0.000 1.000 648 E CA 1.734 58.199 56.400 0.108 0.000 0.803 648 E CB -0.389 29.464 29.700 0.255 0.000 0.750 648 E HN 0.504 nan 8.360 nan 0.000 0.448 649 L N 0.244 121.434 121.223 -0.055 0.000 2.046 649 L HA -0.193 4.147 4.340 0.000 0.000 0.208 649 L C 2.494 179.300 176.870 -0.107 0.000 1.077 649 L CA 0.820 55.606 54.840 -0.090 0.000 0.747 649 L CB -0.247 41.741 42.059 -0.119 0.000 0.896 649 L HN 0.239 nan 8.230 nan 0.000 0.432 650 M N -1.121 118.388 119.600 -0.150 0.000 2.506 650 M HA -0.014 4.466 4.480 0.000 0.000 0.260 650 M C 2.138 178.314 176.300 -0.207 0.000 1.104 650 M CA 1.405 56.609 55.300 -0.160 0.000 1.112 650 M CB -1.005 31.500 32.600 -0.159 0.000 1.401 650 M HN 0.396 nan 8.290 nan 0.000 0.473 651 T N -4.037 110.338 114.554 -0.299 0.000 2.990 651 T HA 0.344 4.694 4.350 0.000 0.000 0.250 651 T C 1.482 176.085 174.700 -0.162 0.000 1.041 651 T CA 0.728 62.641 62.100 -0.312 0.000 1.010 651 T CB 0.127 68.629 68.868 -0.610 0.000 1.003 651 T HN 0.483 nan 8.240 nan 0.000 0.499 652 G N 0.926 109.666 108.800 -0.100 0.000 2.168 652 G HA2 -0.262 3.699 3.960 0.000 0.000 0.257 652 G HA3 -0.262 3.699 3.960 0.000 0.000 0.257 652 G C -0.225 174.724 174.900 0.082 0.000 0.997 652 G CA 0.564 45.650 45.100 -0.023 0.000 0.708 652 G HN 0.834 nan 8.290 nan 0.000 0.520 653 Q N -1.231 118.627 119.800 0.097 0.000 2.379 653 Q HA 0.651 4.991 4.340 0.000 0.000 0.278 653 Q C -0.082 175.975 176.000 0.095 0.000 1.068 653 Q CA -1.007 54.863 55.803 0.112 0.000 0.816 653 Q CB 1.549 30.281 28.738 -0.009 0.000 1.387 653 Q HN 0.245 nan 8.270 nan 0.000 0.413 654 L N 4.531 125.655 121.223 -0.164 0.000 2.416 654 L HA 0.350 4.690 4.340 0.000 0.000 0.272 654 L C -1.930 174.848 176.870 -0.153 0.000 1.161 654 L CA -1.588 53.106 54.840 -0.243 0.000 0.845 654 L CB 0.376 42.201 42.059 -0.390 0.000 1.119 654 L HN 0.460 nan 8.230 nan 0.000 0.464 655 P HA -0.023 nan 4.420 nan 0.000 0.271 655 P C -0.923 175.968 177.300 -0.682 0.000 1.218 655 P CA 0.004 62.615 63.100 -0.814 0.000 0.780 655 P CB 0.304 31.037 31.700 -1.611 0.000 0.901 656 Y N -0.673 119.553 120.300 -0.123 0.000 3.929 656 Y HA -0.237 4.313 4.550 0.000 0.000 0.225 656 Y C 1.664 177.534 175.900 -0.049 0.000 1.200 656 Y CA 0.680 58.733 58.100 -0.078 0.000 1.791 656 Y CB -3.434 34.972 38.460 -0.091 0.000 1.561 656 Y HN 0.455 nan 8.280 nan 0.000 0.657 657 S N -0.250 115.473 115.700 0.038 0.000 2.469 657 S HA -0.191 4.279 4.470 0.000 0.000 0.238 657 S C 1.303 175.925 174.600 0.037 0.000 0.998 657 S CA 1.015 59.225 58.200 0.017 0.000 0.957 657 S CB -0.541 62.652 63.200 -0.011 0.000 0.764 657 S HN 0.832 nan 8.310 nan 0.000 0.514 658 N N 0.341 119.074 118.700 0.056 0.000 2.280 658 N HA 0.252 4.992 4.740 0.000 0.000 0.192 658 N C -0.134 175.403 175.510 0.045 0.000 1.109 658 N CA -0.269 52.808 53.050 0.045 0.000 0.855 658 N CB -0.072 38.441 38.487 0.043 0.000 0.974 658 N HN 0.405 nan 8.380 nan 0.000 0.482 659 I N 1.605 122.210 120.570 0.058 0.000 2.382 659 I HA 0.127 4.297 4.170 0.000 0.000 0.285 659 I C 0.481 176.622 176.117 0.040 0.000 1.007 659 I CA -0.877 60.449 61.300 0.042 0.000 1.142 659 I CB 1.438 39.458 38.000 0.035 0.000 1.289 659 I HN 0.272 nan 8.210 nan 0.000 0.453 660 N N 4.312 123.029 118.700 0.029 0.000 2.398 660 N HA -0.027 4.713 4.740 0.000 0.000 0.188 660 N C 0.138 175.663 175.510 0.026 0.000 1.122 660 N CA -0.112 52.955 53.050 0.028 0.000 0.866 660 N CB 0.380 38.881 38.487 0.022 0.000 0.970 660 N HN 0.517 nan 8.380 nan 0.000 0.462 661 N N 1.561 120.275 118.700 0.023 0.000 2.444 661 N HA 0.118 4.858 4.740 0.000 0.000 0.262 661 N C 0.373 175.898 175.510 0.025 0.000 0.974 661 N CA -0.292 52.770 53.050 0.020 0.000 0.933 661 N CB 1.855 40.349 38.487 0.011 0.000 1.137 661 N HN 0.141 nan 8.380 nan 0.000 0.498 662 R N 2.706 123.224 120.500 0.030 0.000 2.075 662 R HA -0.096 4.244 4.340 0.000 0.000 0.232 662 R C 0.335 176.658 176.300 0.038 0.000 1.126 662 R CA 1.878 58.001 56.100 0.039 0.000 0.963 662 R CB 0.243 30.568 30.300 0.043 0.000 0.858 662 R HN 0.605 nan 8.270 nan 0.000 0.435 663 D N -0.320 120.101 120.400 0.035 0.000 2.224 663 D HA -0.121 4.519 4.640 0.000 0.000 0.205 663 D C 1.917 178.261 176.300 0.073 0.000 0.965 663 D CA 0.521 54.548 54.000 0.045 0.000 0.852 663 D CB 0.091 40.905 40.800 0.024 0.000 0.947 663 D HN 0.081 nan 8.370 nan 0.000 0.494 664 Q N 0.298 120.131 119.800 0.054 0.000 2.079 664 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 664 Q C 2.377 178.418 176.000 0.068 0.000 0.974 664 Q CA 0.746 56.598 55.803 0.083 0.000 0.840 664 Q CB -0.209 28.553 28.738 0.040 0.000 0.898 664 Q HN 0.434 nan 8.270 nan 0.000 0.430 665 I N 0.450 121.018 120.570 -0.003 0.000 2.127 665 I HA -0.321 3.849 4.170 0.000 0.000 0.241 665 I C 2.281 178.355 176.117 -0.071 0.000 1.075 665 I CA 1.119 62.359 61.300 -0.100 0.000 1.334 665 I CB -0.398 37.559 38.000 -0.072 0.000 1.040 665 I HN 0.127 nan 8.210 nan 0.000 0.405 666 I N 0.039 120.615 120.570 0.010 0.000 2.127 666 I HA -0.355 3.816 4.170 0.000 0.000 0.241 666 I C 2.523 178.660 176.117 0.034 0.000 1.075 666 I CA 1.737 63.051 61.300 0.025 0.000 1.334 666 I CB -0.482 37.553 38.000 0.057 0.000 1.040 666 I HN 0.151 nan 8.210 nan 0.000 0.405 667 F N 1.163 121.089 119.950 -0.041 0.000 2.095 667 F HA -0.255 4.272 4.527 0.000 0.000 0.298 667 F C 2.439 178.223 175.800 -0.027 0.000 1.104 667 F CA 1.813 59.798 58.000 -0.025 0.000 1.232 667 F CB -0.267 38.734 39.000 0.002 0.000 0.987 667 F HN -0.079 nan 8.300 nan 0.000 0.475 668 M N -0.796 118.751 119.600 -0.089 0.000 2.123 668 M HA -0.162 4.318 4.480 0.000 0.000 0.263 668 M C 2.071 178.213 176.300 -0.264 0.000 1.069 668 M CA 1.395 56.613 55.300 -0.135 0.000 1.133 668 M CB -0.477 32.150 32.600 0.045 0.000 1.356 668 M HN 0.013 nan 8.290 nan 0.000 0.415 669 V N 0.405 120.172 119.914 -0.244 0.000 2.332 669 V HA -0.233 3.887 4.120 0.000 0.000 0.248 669 V C 2.527 178.462 176.094 -0.265 0.000 1.055 669 V CA 2.172 64.333 62.300 -0.233 0.000 1.038 669 V CB -1.833 29.883 31.823 -0.180 0.000 0.651 669 V HN 0.654 nan 8.190 nan 0.000 0.450 670 G N 0.407 109.040 108.800 -0.279 0.000 2.545 670 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 670 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 670 G C 1.582 176.238 174.900 -0.406 0.000 1.218 670 G CA 0.738 45.655 45.100 -0.304 0.000 0.787 670 G HN 0.379 nan 8.290 nan 0.000 0.571 671 R N 0.658 120.786 120.500 -0.621 0.000 2.276 671 R HA 0.099 4.439 4.340 0.000 0.000 0.203 671 R C 1.698 177.524 176.300 -0.791 0.000 1.017 671 R CA 0.686 56.343 56.100 -0.739 0.000 1.010 671 R CB -0.607 29.096 30.300 -0.995 0.000 0.900 671 R HN 0.669 nan 8.270 nan 0.000 0.469 672 G N 0.409 108.838 108.800 -0.617 0.000 2.164 672 G HA2 -0.280 3.680 3.960 0.000 0.000 0.212 672 G HA3 -0.280 3.680 3.960 0.000 0.000 0.212 672 G C 0.322 174.987 174.900 -0.393 0.000 1.031 672 G CA 0.041 44.883 45.100 -0.429 0.000 0.730 672 G HN 0.444 nan 8.290 nan 0.000 0.501 673 Y N -1.058 119.147 120.300 -0.159 0.000 2.479 673 Y HA 0.456 5.006 4.550 0.000 0.000 0.283 673 Y C 1.751 177.586 175.900 -0.108 0.000 1.109 673 Y CA -0.085 57.946 58.100 -0.115 0.000 1.239 673 Y CB 0.630 39.026 38.460 -0.107 0.000 1.108 673 Y HN 0.292 nan 8.280 nan 0.000 0.548 674 L N 1.368 122.574 121.223 -0.029 0.000 2.307 674 L HA 0.457 4.797 4.340 0.000 0.000 0.284 674 L C -0.382 176.437 176.870 -0.084 0.000 1.023 674 L CA -0.438 54.330 54.840 -0.121 0.000 0.810 674 L CB 1.431 43.281 42.059 -0.349 0.000 1.231 674 L HN 0.052 nan 8.230 nan 0.000 0.423 675 S N 3.913 119.639 115.700 0.043 0.000 2.607 675 S HA 0.713 5.183 4.470 0.000 0.000 0.273 675 S C -2.934 171.814 174.600 0.247 0.000 1.148 675 S CA -1.352 56.942 58.200 0.156 0.000 0.833 675 S CB 1.905 65.155 63.200 0.084 0.000 1.130 675 S HN 0.319 nan 8.310 nan 0.000 0.470 676 P HA 0.253 nan 4.420 nan 0.000 0.268 676 P C -1.063 176.228 177.300 -0.016 0.000 1.204 676 P CA 0.079 63.032 63.100 -0.245 0.000 0.768 676 P CB 0.167 31.416 31.700 -0.752 0.000 0.842 677 D N 2.791 123.245 120.400 0.090 0.000 2.359 677 D HA 0.030 4.670 4.640 0.000 0.000 0.250 677 D C 0.870 177.308 176.300 0.231 0.000 1.264 677 D CA 0.157 54.251 54.000 0.156 0.000 0.911 677 D CB 0.003 40.885 40.800 0.136 0.000 1.056 677 D HN 0.244 nan 8.370 nan 0.000 0.499 678 L N 2.531 123.844 121.223 0.150 0.000 2.376 678 L HA -0.086 4.254 4.340 0.000 0.000 0.219 678 L C 2.201 179.095 176.870 0.041 0.000 1.133 678 L CA 0.677 55.584 54.840 0.113 0.000 0.816 678 L CB -0.351 41.750 42.059 0.071 0.000 0.933 678 L HN 0.380 nan 8.230 nan 0.000 0.449 679 S N -1.087 114.636 115.700 0.038 0.000 2.607 679 S HA -0.072 4.399 4.470 0.000 0.000 0.224 679 S C 1.641 176.234 174.600 -0.012 0.000 0.969 679 S CA 0.287 58.493 58.200 0.010 0.000 0.927 679 S CB -0.167 63.043 63.200 0.016 0.000 0.772 679 S HN 0.383 nan 8.310 nan 0.000 0.533 680 K N 1.527 121.914 120.400 -0.022 0.000 2.459 680 K HA 0.141 4.462 4.320 0.000 0.000 0.193 680 K C 0.467 176.983 176.600 -0.140 0.000 1.030 680 K CA 0.254 56.497 56.287 -0.073 0.000 1.026 680 K CB 0.115 32.569 32.500 -0.075 0.000 0.809 680 K HN 0.543 nan 8.250 nan 0.000 0.504 681 V N 1.579 121.409 119.914 -0.140 0.000 2.585 681 V HA 0.063 4.184 4.120 0.000 0.000 0.296 681 V C 0.236 176.272 176.094 -0.097 0.000 1.035 681 V CA -0.990 61.219 62.300 -0.151 0.000 1.084 681 V CB 0.225 31.973 31.823 -0.124 0.000 0.953 681 V HN 0.278 nan 8.190 nan 0.000 0.483 682 R N 3.513 123.957 120.500 -0.095 0.000 2.640 682 R HA 0.133 4.474 4.340 0.000 0.000 0.270 682 R C 1.406 177.677 176.300 -0.048 0.000 1.024 682 R CA 0.371 56.434 56.100 -0.063 0.000 1.085 682 R CB 0.104 30.371 30.300 -0.056 0.000 0.963 682 R HN 0.960 nan 8.270 nan 0.000 0.426 683 S N 2.222 117.901 115.700 -0.035 0.000 2.392 683 S HA -0.314 4.156 4.470 0.000 0.000 0.232 683 S C 1.259 175.845 174.600 -0.024 0.000 1.041 683 S CA 1.689 59.873 58.200 -0.027 0.000 1.026 683 S CB -0.857 62.330 63.200 -0.021 0.000 0.845 683 S HN 0.932 nan 8.310 nan 0.000 0.465 684 N N 0.138 118.823 118.700 -0.024 0.000 2.449 684 N HA 0.079 4.819 4.740 0.000 0.000 0.191 684 N C 0.299 175.795 175.510 -0.023 0.000 1.161 684 N CA 0.148 53.187 53.050 -0.020 0.000 0.863 684 N CB -0.374 38.104 38.487 -0.016 0.000 0.980 684 N HN 0.442 nan 8.380 nan 0.000 0.458 685 C N 2.269 121.550 119.300 -0.031 0.000 2.555 685 C HA 0.342 4.802 4.460 0.000 0.000 0.385 685 C C -1.987 172.988 174.990 -0.024 0.000 1.296 685 C CA -2.142 56.856 59.018 -0.034 0.000 1.757 685 C CB -0.625 27.084 27.740 -0.051 0.000 2.445 685 C HN 0.387 nan 8.230 nan 0.000 0.571 686 P HA 0.090 nan 4.420 nan 0.000 0.266 686 P C 0.759 178.053 177.300 -0.010 0.000 1.195 686 P CA 0.103 63.196 63.100 -0.011 0.000 0.768 686 P CB 0.521 32.218 31.700 -0.006 0.000 0.838 687 K N 2.445 122.841 120.400 -0.007 0.000 2.077 687 K HA -0.253 4.067 4.320 0.000 0.000 0.213 687 K C 1.804 178.403 176.600 -0.002 0.000 1.051 687 K CA 2.287 58.571 56.287 -0.005 0.000 0.929 687 K CB -0.945 31.554 32.500 -0.002 0.000 0.715 687 K HN 0.548 nan 8.250 nan 0.000 0.451 688 A N 1.011 123.832 122.820 0.001 0.000 1.972 688 A HA -0.183 4.137 4.320 0.000 0.000 0.219 688 A C 2.133 179.721 177.584 0.007 0.000 1.169 688 A CA 1.693 53.734 52.037 0.006 0.000 0.635 688 A CB -0.334 18.672 19.000 0.009 0.000 0.810 688 A HN 0.301 nan 8.150 nan 0.000 0.446 689 M N -0.148 119.453 119.600 0.001 0.000 2.156 689 M HA -0.006 4.474 4.480 0.000 0.000 0.264 689 M C 1.900 178.193 176.300 -0.013 0.000 1.067 689 M CA 2.081 57.380 55.300 -0.003 0.000 1.131 689 M CB -0.425 32.166 32.600 -0.014 0.000 1.368 689 M HN 0.358 nan 8.290 nan 0.000 0.416 690 K N -0.580 119.810 120.400 -0.016 0.000 2.057 690 K HA -0.202 4.118 4.320 0.000 0.000 0.207 690 K C 2.373 178.970 176.600 -0.005 0.000 1.049 690 K CA 1.490 57.768 56.287 -0.016 0.000 0.931 690 K CB -0.212 32.278 32.500 -0.016 0.000 0.714 690 K HN 0.369 nan 8.250 nan 0.000 0.440 691 R N 0.579 121.079 120.500 -0.000 0.000 2.073 691 R HA -0.151 4.189 4.340 0.000 0.000 0.234 691 R C 2.377 178.682 176.300 0.008 0.000 1.134 691 R CA 1.450 57.553 56.100 0.005 0.000 0.952 691 R CB -0.304 30.000 30.300 0.006 0.000 0.850 691 R HN 0.224 nan 8.270 nan 0.000 0.433 692 L N 0.738 121.968 121.223 0.012 0.000 2.093 692 L HA -0.100 4.240 4.340 0.000 0.000 0.208 692 L C 2.280 179.159 176.870 0.014 0.000 1.085 692 L CA 1.643 56.496 54.840 0.022 0.000 0.755 692 L CB -0.336 41.747 42.059 0.041 0.000 0.904 692 L HN 0.275 nan 8.230 nan 0.000 0.435 693 M N -1.035 118.561 119.600 -0.006 0.000 2.117 693 M HA -0.174 4.306 4.480 0.000 0.000 0.262 693 M C 2.134 178.421 176.300 -0.022 0.000 1.065 693 M CA 1.917 57.198 55.300 -0.031 0.000 1.114 693 M CB -0.147 32.431 32.600 -0.035 0.000 1.361 693 M HN 0.401 nan 8.290 nan 0.000 0.408 694 A N -0.084 122.733 122.820 -0.004 0.000 2.015 694 A HA -0.133 4.187 4.320 0.000 0.000 0.219 694 A C 1.842 179.433 177.584 0.012 0.000 1.163 694 A CA 1.424 53.465 52.037 0.005 0.000 0.646 694 A CB -0.537 18.469 19.000 0.011 0.000 0.806 694 A HN 0.529 nan 8.150 nan 0.000 0.448 695 E N -0.567 119.640 120.200 0.012 0.000 2.107 695 E HA -0.113 4.238 4.350 0.000 0.000 0.191 695 E C 2.029 178.644 176.600 0.025 0.000 0.982 695 E CA 1.105 57.516 56.400 0.018 0.000 0.809 695 E CB -0.621 29.087 29.700 0.014 0.000 0.756 695 E HN 0.625 nan 8.360 nan 0.000 0.459 696 C N 0.350 119.660 119.300 0.018 0.000 2.448 696 C HA 0.048 4.508 4.460 0.000 0.000 0.280 696 C C 2.304 177.316 174.990 0.037 0.000 1.398 696 C CA 0.205 59.240 59.018 0.028 0.000 1.774 696 C CB -0.750 27.011 27.740 0.035 0.000 1.888 696 C HN 0.281 nan 8.230 nan 0.000 0.519 697 L N 0.081 121.307 121.223 0.006 0.000 2.667 697 L HA 0.126 4.466 4.340 0.000 0.000 0.232 697 L C 0.533 177.519 176.870 0.193 0.000 1.138 697 L CA 0.082 54.938 54.840 0.026 0.000 0.921 697 L CB -0.345 41.644 42.059 -0.116 0.000 1.180 697 L HN 0.142 nan 8.230 nan 0.000 0.487 698 K N 1.494 121.975 120.400 0.134 0.000 2.511 698 K HA -0.047 4.273 4.320 0.000 0.000 0.280 698 K C 0.920 177.580 176.600 0.100 0.000 1.008 698 K CA 0.320 56.664 56.287 0.094 0.000 1.050 698 K CB 0.916 33.451 32.500 0.058 0.000 0.889 698 K HN 0.155 nan 8.250 nan 0.000 0.484 699 K N 2.310 122.739 120.400 0.048 0.000 2.032 699 K HA -0.138 4.182 4.320 0.000 0.000 0.209 699 K C 0.294 176.869 176.600 -0.042 0.000 1.048 699 K CA 1.451 57.729 56.287 -0.015 0.000 0.927 699 K CB 0.031 32.505 32.500 -0.044 0.000 0.712 699 K HN 0.377 nan 8.250 nan 0.000 0.441 700 K N 1.566 121.951 120.400 -0.025 0.000 2.339 700 K HA 0.025 4.346 4.320 0.000 0.000 0.286 700 K C 1.052 177.647 176.600 -0.009 0.000 1.050 700 K CA -0.067 56.203 56.287 -0.029 0.000 0.956 700 K CB 1.001 33.487 32.500 -0.023 0.000 0.990 700 K HN 0.226 nan 8.250 nan 0.000 0.475 701 R N 1.606 122.094 120.500 -0.019 0.000 2.115 701 R HA -0.111 4.229 4.340 0.000 0.000 0.230 701 R C 0.306 176.613 176.300 0.012 0.000 1.111 701 R CA 1.272 57.374 56.100 0.003 0.000 0.976 701 R CB -0.106 30.186 30.300 -0.013 0.000 0.870 701 R HN 0.440 nan 8.270 nan 0.000 0.445 702 D N 1.183 121.582 120.400 -0.002 0.000 2.403 702 D HA -0.092 4.548 4.640 0.000 0.000 0.227 702 D C 0.733 177.038 176.300 0.008 0.000 0.995 702 D CA 0.936 54.937 54.000 0.002 0.000 0.928 702 D CB 0.079 40.875 40.800 -0.007 0.000 0.887 702 D HN 0.558 nan 8.370 nan 0.000 0.529 703 E N -0.263 119.944 120.200 0.012 0.000 2.498 703 E HA 0.113 4.463 4.350 0.000 0.000 0.203 703 E C 0.257 176.870 176.600 0.021 0.000 1.013 703 E CA -0.158 56.251 56.400 0.014 0.000 0.927 703 E CB 0.744 30.452 29.700 0.012 0.000 1.012 703 E HN 0.163 nan 8.360 nan 0.000 0.482 704 R N 2.671 123.189 120.500 0.029 0.000 2.357 704 R HA 0.246 4.586 4.340 0.000 0.000 0.296 704 R C -2.312 173.993 176.300 0.009 0.000 1.052 704 R CA -1.779 54.338 56.100 0.029 0.000 0.988 704 R CB 0.335 30.669 30.300 0.056 0.000 1.025 704 R HN -0.050 nan 8.270 nan 0.000 0.469 705 P HA 0.094 nan 4.420 nan 0.000 0.275 705 P C -0.410 176.845 177.300 -0.076 0.000 1.228 705 P CA -0.165 62.914 63.100 -0.034 0.000 0.786 705 P CB 0.781 32.455 31.700 -0.043 0.000 0.927 706 L N 1.910 123.115 121.223 -0.030 0.000 2.439 706 L HA 0.210 4.550 4.340 0.000 0.000 0.261 706 L C 1.922 178.759 176.870 -0.055 0.000 1.153 706 L CA -0.588 54.248 54.840 -0.006 0.000 0.808 706 L CB -0.082 42.025 42.059 0.081 0.000 1.126 706 L HN 0.274 nan 8.230 nan 0.000 0.460 707 F N 1.058 121.012 119.950 0.006 0.000 2.202 707 F HA -0.097 4.430 4.527 0.000 0.000 0.301 707 F C -0.501 175.249 175.800 -0.082 0.000 1.082 707 F CA 1.468 59.416 58.000 -0.088 0.000 1.313 707 F CB -1.441 37.454 39.000 -0.174 0.000 1.024 707 F HN 0.483 nan 8.300 nan 0.000 0.495 708 P HA -0.251 nan 4.420 nan 0.000 0.215 708 P C 1.629 178.952 177.300 0.039 0.000 1.157 708 P CA 1.749 64.883 63.100 0.057 0.000 0.874 708 P CB -0.142 31.582 31.700 0.041 0.000 0.790 709 Q N -0.660 119.154 119.800 0.022 0.000 2.119 709 Q HA -0.130 4.211 4.340 0.000 0.000 0.201 709 Q C 2.087 178.090 176.000 0.004 0.000 0.972 709 Q CA 1.195 57.004 55.803 0.010 0.000 0.847 709 Q CB -0.466 28.273 28.738 0.002 0.000 0.903 709 Q HN 0.222 nan 8.270 nan 0.000 0.433 710 I N 0.476 121.032 120.570 -0.024 0.000 2.179 710 I HA -0.302 3.869 4.170 0.000 0.000 0.242 710 I C 2.307 178.449 176.117 0.042 0.000 1.088 710 I CA 0.571 61.859 61.300 -0.020 0.000 1.357 710 I CB -0.293 37.603 38.000 -0.173 0.000 1.051 710 I HN 0.250 nan 8.210 nan 0.000 0.409 711 L N 1.267 122.523 121.223 0.054 0.000 1.989 711 L HA -0.203 4.138 4.340 0.000 0.000 0.211 711 L C 2.613 179.511 176.870 0.045 0.000 1.071 711 L CA 2.304 57.176 54.840 0.055 0.000 0.749 711 L CB -0.896 41.191 42.059 0.046 0.000 0.890 711 L HN 0.225 nan 8.230 nan 0.000 0.431 712 A N -1.881 120.961 122.820 0.037 0.000 1.978 712 A HA -0.195 4.125 4.320 0.000 0.000 0.220 712 A C 2.365 179.968 177.584 0.031 0.000 1.170 712 A CA 2.015 54.070 52.037 0.031 0.000 0.636 712 A CB -0.792 18.223 19.000 0.025 0.000 0.810 712 A HN 0.557 nan 8.150 nan 0.000 0.448 713 S N 0.044 115.765 115.700 0.035 0.000 2.345 713 S HA -0.075 4.395 4.470 0.000 0.000 0.220 713 S C 1.841 176.467 174.600 0.044 0.000 1.031 713 S CA 1.285 59.506 58.200 0.036 0.000 0.996 713 S CB -0.390 62.833 63.200 0.038 0.000 0.882 713 S HN 0.526 nan 8.310 nan 0.000 0.445 714 I N 1.974 122.581 120.570 0.062 0.000 2.151 714 I HA -0.216 3.954 4.170 0.000 0.000 0.243 714 I C 2.398 178.543 176.117 0.046 0.000 1.080 714 I CA 1.594 62.935 61.300 0.068 0.000 1.339 714 I CB -1.207 36.854 38.000 0.103 0.000 1.039 714 I HN 0.394 nan 8.210 nan 0.000 0.409 715 E N 0.925 121.150 120.200 0.040 0.000 2.077 715 E HA -0.213 4.137 4.350 0.000 0.000 0.193 715 E C 2.358 178.972 176.600 0.023 0.000 0.989 715 E CA 0.886 57.304 56.400 0.030 0.000 0.800 715 E CB -0.132 29.584 29.700 0.028 0.000 0.746 715 E HN 0.406 nan 8.360 nan 0.000 0.452 716 L N 0.972 122.209 121.223 0.023 0.000 2.017 716 L HA -0.184 4.157 4.340 0.000 0.000 0.208 716 L C 2.289 179.169 176.870 0.016 0.000 1.073 716 L CA 1.158 56.010 54.840 0.018 0.000 0.745 716 L CB -0.168 41.902 42.059 0.018 0.000 0.894 716 L HN 0.213 nan 8.230 nan 0.000 0.432 717 L N -2.453 118.781 121.223 0.018 0.000 2.478 717 L HA 0.166 4.506 4.340 0.000 0.000 0.223 717 L C 2.253 179.130 176.870 0.012 0.000 1.140 717 L CA 1.491 56.340 54.840 0.014 0.000 0.842 717 L CB -1.014 41.054 42.059 0.015 0.000 0.953 717 L HN 0.070 nan 8.230 nan 0.000 0.452 718 A N 0.424 123.253 122.820 0.015 0.000 1.930 718 A HA 0.007 4.327 4.320 0.000 0.000 0.215 718 A C 2.474 180.064 177.584 0.009 0.000 1.176 718 A CA 0.949 52.994 52.037 0.012 0.000 0.632 718 A CB -0.345 18.664 19.000 0.015 0.000 0.819 718 A HN 0.453 nan 8.150 nan 0.000 0.445 719 R N -0.191 120.316 120.500 0.011 0.000 2.115 719 R HA 0.009 4.349 4.340 0.000 0.000 0.226 719 R C 1.925 178.229 176.300 0.007 0.000 1.100 719 R CA 1.274 57.380 56.100 0.009 0.000 0.980 719 R CB -0.165 30.141 30.300 0.010 0.000 0.875 719 R HN 0.436 nan 8.270 nan 0.000 0.445 720 S N 0.940 116.645 115.700 0.007 0.000 2.561 720 S HA -0.030 4.440 4.470 0.000 0.000 0.225 720 S C 1.516 176.119 174.600 0.004 0.000 0.977 720 S CA 0.354 58.557 58.200 0.006 0.000 0.926 720 S CB 0.060 63.264 63.200 0.006 0.000 0.769 720 S HN 0.150 nan 8.310 nan 0.000 0.533 721 L N 2.407 123.633 121.223 0.004 0.000 2.071 721 L HA 0.153 4.493 4.340 0.000 0.000 0.201 721 L C -1.142 175.729 176.870 0.002 0.000 1.076 721 L CA 1.223 56.064 54.840 0.003 0.000 0.755 721 L CB -1.211 40.849 42.059 0.002 0.000 0.915 721 L HN 0.069 nan 8.230 nan 0.000 0.445 722 P HA -0.141 nan 4.420 nan 0.000 0.225 722 P C 0.228 177.530 177.300 0.003 0.000 1.148 722 P CA 0.876 63.977 63.100 0.003 0.000 0.779 722 P CB -0.151 31.551 31.700 0.004 0.000 0.780 723 K N 0.000 120.402 120.400 0.003 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