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 2hg8_1_B DATA FIRST_RESID 503 DATA SEQUENCE SSFKAADLQL EMTQKPHKKP GPGEPLVFGK TFTDHMLMVE WNDKGWGQPR DATA SEQUENCE IQPFQNLTLH PASSSLHYSL QLFEGMKAFK GKDQQVRLFR PWLNMDRMLR DATA SEQUENCE SAMRLCLPSF DKLELLECIR RLIEVDKDWV PDAAGTSLYV RPVLIGNEPS DATA SEQUENCE LGVSQPRRAL LFVILCPVGA YFPGGSVTPV SLLADPAFIR AWVGGVGNYK DATA SEQUENCE LGGNYGPTVL VQQEALKRGC EQVLWLYGPD HQLTEVGTMN IFVYWTHEDG DATA SEQUENCE VLELVTPPLN GVILPGVVRQ SLLDMAQTWG EFRVVERTIT MKQLLRALEE DATA SEQUENCE GRVREVFGSG TAAQVCPVHR ILYKDRNLHI PTMENGPELI LRFQKELKEI DATA SEQUENCE QYGIRAHEWM FPV 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 503 S HA 0.000 nan 4.470 nan 0.000 0.327 503 S C 0.000 174.810 174.600 0.351 0.000 1.055 503 S CA 0.000 58.336 58.200 0.227 0.000 1.107 503 S CB 0.000 63.281 63.200 0.135 0.000 0.593 504 S N 0.736 116.538 115.700 0.169 0.000 2.600 504 S HA 0.559 5.026 4.470 -0.004 0.000 0.265 504 S C 0.000 174.547 174.600 -0.089 0.000 1.325 504 S CA -0.398 57.761 58.200 -0.068 0.000 1.002 504 S CB -0.406 62.597 63.200 -0.329 0.000 0.921 504 S HN 0.666 nan 8.310 nan 0.000 0.554 505 F N 1.073 120.878 119.950 -0.241 0.000 2.459 505 F HA 0.683 5.207 4.527 -0.005 0.000 0.346 505 F C 0.121 175.865 175.800 -0.094 0.000 1.128 505 F CA -0.942 56.984 58.000 -0.123 0.000 1.268 505 F CB 0.277 39.136 39.000 -0.236 0.000 1.161 505 F HN 0.252 nan 8.300 nan 0.000 0.583 506 K N 1.520 122.023 120.400 0.172 0.000 2.221 506 K HA 0.603 4.920 4.320 -0.004 0.000 0.258 506 K C 0.431 177.118 176.600 0.145 0.000 0.944 506 K CA -0.271 56.071 56.287 0.092 0.000 0.823 506 K CB 1.771 34.309 32.500 0.064 0.000 1.113 506 K HN 0.714 nan 8.250 nan 0.000 0.431 507 A N 2.200 125.086 122.820 0.111 0.000 2.121 507 A HA -0.034 4.284 4.320 -0.004 0.000 0.218 507 A C 1.688 179.314 177.584 0.070 0.000 1.154 507 A CA 1.714 53.813 52.037 0.102 0.000 0.679 507 A CB -0.525 18.527 19.000 0.086 0.000 0.795 507 A HN 0.699 nan 8.150 nan 0.000 0.458 508 A N -0.493 122.364 122.820 0.062 0.000 2.119 508 A HA -0.005 4.312 4.320 -0.004 0.000 0.216 508 A C 1.225 178.839 177.584 0.049 0.000 1.152 508 A CA 1.284 53.351 52.037 0.049 0.000 0.708 508 A CB -0.147 18.879 19.000 0.043 0.000 0.805 508 A HN 0.368 nan 8.150 nan 0.000 0.460 509 D N -0.726 119.711 120.400 0.061 0.000 2.349 509 D HA 0.118 4.755 4.640 -0.004 0.000 0.214 509 D C 0.118 176.446 176.300 0.046 0.000 1.063 509 D CA -0.180 53.855 54.000 0.058 0.000 0.847 509 D CB 0.049 40.896 40.800 0.077 0.000 0.933 509 D HN 0.322 nan 8.370 nan 0.000 0.513 510 L N 2.344 123.592 121.223 0.041 0.000 2.562 510 L HA 0.004 4.342 4.340 -0.004 0.000 0.271 510 L C 0.073 176.952 176.870 0.014 0.000 1.167 510 L CA 0.411 55.265 54.840 0.022 0.000 0.917 510 L CB 0.242 42.313 42.059 0.021 0.000 1.187 510 L HN -0.154 nan 8.230 nan 0.000 0.482 511 Q N 4.772 124.576 119.800 0.007 0.000 2.241 511 Q HA 0.391 4.728 4.340 -0.004 0.000 0.254 511 Q C -1.097 174.903 176.000 -0.000 0.000 0.917 511 Q CA -0.796 55.011 55.803 0.007 0.000 0.919 511 Q CB 2.377 31.120 28.738 0.009 0.000 1.237 511 Q HN 0.580 nan 8.270 nan 0.000 0.434 512 L N 2.113 123.336 121.223 -0.001 0.000 2.325 512 L HA 0.382 4.719 4.340 -0.004 0.000 0.281 512 L C -0.768 176.106 176.870 0.006 0.000 1.004 512 L CA -0.068 54.766 54.840 -0.011 0.000 0.823 512 L CB 1.622 43.663 42.059 -0.031 0.000 1.236 512 L HN 0.621 nan 8.230 nan 0.000 0.415 513 E N 4.923 125.140 120.200 0.028 0.000 2.182 513 E HA 0.325 4.673 4.350 -0.004 0.000 0.258 513 E C -1.066 175.609 176.600 0.125 0.000 0.879 513 E CA -0.837 55.598 56.400 0.059 0.000 0.754 513 E CB 1.335 31.068 29.700 0.055 0.000 1.162 513 E HN 0.703 nan 8.360 nan 0.000 0.419 514 M N 2.648 122.322 119.600 0.123 0.000 2.242 514 M HA 0.117 4.594 4.480 -0.004 0.000 0.344 514 M C 0.307 176.768 176.300 0.268 0.000 1.140 514 M CA 0.342 55.792 55.300 0.250 0.000 1.160 514 M CB 1.308 33.993 32.600 0.143 0.000 1.491 514 M HN 0.391 nan 8.290 nan 0.000 0.459 515 T N 2.473 117.242 114.554 0.359 0.000 2.930 515 T HA 0.084 4.432 4.350 -0.004 0.000 0.306 515 T C 0.827 175.581 174.700 0.089 0.000 1.045 515 T CA -0.197 61.963 62.100 0.099 0.000 1.134 515 T CB 0.440 69.255 68.868 -0.089 0.000 0.961 515 T HN 0.642 nan 8.240 nan 0.000 0.545 516 Q N 2.204 122.036 119.800 0.052 0.000 2.391 516 Q HA 0.148 4.485 4.340 -0.004 0.000 0.211 516 Q C -0.027 175.993 176.000 0.032 0.000 0.908 516 Q CA 0.738 56.566 55.803 0.042 0.000 0.920 516 Q CB 0.463 29.218 28.738 0.030 0.000 1.056 516 Q HN 0.507 nan 8.270 nan 0.000 0.523 517 K N 1.576 121.991 120.400 0.024 0.000 2.540 517 K HA 0.427 4.745 4.320 -0.004 0.000 0.218 517 K C -2.561 174.057 176.600 0.030 0.000 1.017 517 K CA -1.648 54.647 56.287 0.015 0.000 1.029 517 K CB 1.354 33.851 32.500 -0.005 0.000 1.348 517 K HN -0.029 nan 8.250 nan 0.000 0.508 518 P HA 0.158 nan 4.420 nan 0.000 0.275 518 P C -0.450 176.943 177.300 0.155 0.000 1.228 518 P CA -0.186 62.989 63.100 0.125 0.000 0.786 518 P CB 0.543 32.320 31.700 0.128 0.000 0.927 519 H N 1.320 120.502 119.070 0.186 0.000 2.582 519 H HA 0.177 4.730 4.556 -0.005 0.000 0.345 519 H C 0.417 175.866 175.328 0.200 0.000 1.104 519 H CA -0.772 55.397 56.048 0.201 0.000 1.390 519 H CB 0.817 30.721 29.762 0.235 0.000 1.461 519 H HN 0.273 nan 8.280 nan 0.000 0.551 520 K N 4.119 124.747 120.400 0.379 0.000 2.349 520 K HA 0.150 4.467 4.320 -0.004 0.000 0.288 520 K C -0.601 176.036 176.600 0.061 0.000 1.058 520 K CA -0.430 55.948 56.287 0.151 0.000 0.953 520 K CB 0.858 33.421 32.500 0.105 0.000 0.997 520 K HN 0.403 nan 8.250 nan 0.000 0.477 521 K N 3.645 123.920 120.400 -0.208 0.000 2.350 521 K HA 0.046 4.364 4.320 -0.004 0.000 0.279 521 K C -1.649 174.848 176.600 -0.171 0.000 1.027 521 K CA -1.433 54.610 56.287 -0.406 0.000 0.969 521 K CB 0.421 32.522 32.500 -0.666 0.000 0.954 521 K HN 0.458 nan 8.250 nan 0.000 0.474 522 P HA -0.097 nan 4.420 nan 0.000 0.216 522 P C 0.020 177.280 177.300 -0.067 0.000 1.153 522 P CA 0.775 63.842 63.100 -0.056 0.000 0.848 522 P CB 0.133 31.814 31.700 -0.031 0.000 0.787 523 G N -0.524 108.222 108.800 -0.090 0.000 2.756 523 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.678 523 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.678 523 G C -2.854 172.019 174.900 -0.046 0.000 1.349 523 G CA -0.964 44.090 45.100 -0.077 0.000 0.847 523 G HN 0.019 nan 8.290 nan 0.000 0.548 524 P HA 0.466 nan 4.420 nan 0.000 0.276 524 P C 1.065 178.354 177.300 -0.019 0.000 1.235 524 P CA 1.740 64.827 63.100 -0.022 0.000 0.772 524 P CB 1.000 32.689 31.700 -0.019 0.000 0.871 525 G N 2.002 110.794 108.800 -0.013 0.000 2.376 525 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.208 525 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.208 525 G C 0.061 174.954 174.900 -0.012 0.000 1.032 525 G CA -0.516 44.578 45.100 -0.011 0.000 0.641 525 G HN 0.518 nan 8.290 nan 0.000 0.503 526 E N 2.942 123.133 120.200 -0.015 0.000 2.344 526 E HA 0.328 4.675 4.350 -0.004 0.000 0.270 526 E C -2.032 174.559 176.600 -0.015 0.000 1.021 526 E CA -1.006 55.384 56.400 -0.016 0.000 0.887 526 E CB 1.115 30.803 29.700 -0.020 0.000 0.997 526 E HN 0.365 nan 8.360 nan 0.000 0.429 527 P HA 0.104 nan 4.420 nan 0.000 0.269 527 P C -0.443 176.843 177.300 -0.024 0.000 1.252 527 P CA 0.093 63.182 63.100 -0.017 0.000 0.780 527 P CB 0.305 31.994 31.700 -0.018 0.000 0.829 528 L N 4.081 125.290 121.223 -0.022 0.000 2.290 528 L HA 0.272 4.610 4.340 -0.004 0.000 0.284 528 L C 0.466 177.314 176.870 -0.037 0.000 1.078 528 L CA -0.825 53.993 54.840 -0.037 0.000 0.815 528 L CB 1.175 43.217 42.059 -0.028 0.000 1.162 528 L HN 0.145 nan 8.230 nan 0.000 0.435 529 V N 3.513 123.391 119.914 -0.059 0.000 2.481 529 V HA 0.204 4.322 4.120 -0.004 0.000 0.286 529 V C 0.019 176.073 176.094 -0.066 0.000 1.042 529 V CA -0.688 61.589 62.300 -0.039 0.000 0.928 529 V CB 1.495 33.294 31.823 -0.040 0.000 0.986 529 V HN 0.422 nan 8.190 nan 0.000 0.462 530 F N 4.063 123.930 119.950 -0.138 0.000 2.590 530 F HA 0.430 4.954 4.527 -0.005 0.000 0.389 530 F C 1.365 177.044 175.800 -0.203 0.000 1.049 530 F CA 1.236 59.128 58.000 -0.179 0.000 1.199 530 F CB 0.229 39.127 39.000 -0.169 0.000 1.058 530 F HN 0.876 nan 8.300 nan 0.000 0.556 531 G N 4.727 112.924 108.800 -1.006 0.000 2.203 531 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.263 531 G HA3 -0.383 3.574 3.960 -0.004 0.000 0.263 531 G C 1.018 175.591 174.900 -0.544 0.000 1.012 531 G CA 0.695 45.320 45.100 -0.793 0.000 0.749 531 G HN 0.735 nan 8.290 nan 0.000 0.512 532 K N -0.991 119.102 120.400 -0.513 0.000 2.370 532 K HA 0.136 4.454 4.320 -0.004 0.000 0.194 532 K C 0.448 176.739 176.600 -0.515 0.000 1.070 532 K CA 0.831 56.913 56.287 -0.341 0.000 0.998 532 K CB 0.506 32.915 32.500 -0.152 0.000 0.911 532 K HN 0.337 nan 8.250 nan 0.000 0.533 533 T N 0.920 115.027 114.554 -0.744 0.000 2.779 533 T HA 0.443 4.790 4.350 -0.004 0.000 0.280 533 T C -0.771 173.284 174.700 -1.074 0.000 0.987 533 T CA -0.433 61.269 62.100 -0.664 0.000 0.966 533 T CB 0.727 69.392 68.868 -0.337 0.000 0.933 533 T HN -0.139 nan 8.240 nan 0.000 0.442 534 F N 1.440 121.029 119.950 -0.601 0.000 2.538 534 F HA 0.545 5.069 4.527 -0.004 0.000 0.325 534 F C 1.368 176.453 175.800 -1.193 0.000 1.066 534 F CA -1.061 56.432 58.000 -0.845 0.000 0.946 534 F CB 1.437 39.711 39.000 -1.210 0.000 1.199 534 F HN 0.555 nan 8.300 nan 0.000 0.473 535 T N -2.817 111.127 114.554 -1.016 0.000 2.732 535 T HA 0.125 4.472 4.350 -0.004 0.000 0.287 535 T C 0.638 174.801 174.700 -0.896 0.000 0.993 535 T CA -0.565 60.584 62.100 -1.585 0.000 0.966 535 T CB 0.664 68.837 68.868 -1.157 0.000 1.047 535 T HN 0.515 nan 8.240 nan 0.000 0.527 536 D N -0.069 119.946 120.400 -0.641 0.000 2.224 536 D HA 0.055 4.693 4.640 -0.004 0.000 0.205 536 D C 0.351 176.427 176.300 -0.372 0.000 0.965 536 D CA 1.253 55.109 54.000 -0.239 0.000 0.852 536 D CB -0.041 40.766 40.800 0.011 0.000 0.947 536 D HN 0.650 nan 8.370 nan 0.000 0.494 537 H N -1.443 117.654 119.070 0.045 0.000 2.855 537 H HA 0.557 5.110 4.556 -0.005 0.000 0.363 537 H C 0.039 175.435 175.328 0.112 0.000 1.185 537 H CA -0.905 55.197 56.048 0.091 0.000 1.174 537 H CB 1.839 31.634 29.762 0.055 0.000 1.857 537 H HN -0.197 nan 8.280 nan 0.000 0.565 538 M N 0.718 120.432 119.600 0.190 0.000 2.520 538 M HA 0.489 4.967 4.480 -0.004 0.000 0.283 538 M C -1.896 174.436 176.300 0.054 0.000 1.237 538 M CA -1.229 54.133 55.300 0.103 0.000 0.885 538 M CB 2.489 35.082 32.600 -0.011 0.000 1.727 538 M HN 0.416 nan 8.290 nan 0.000 0.468 539 L N 2.750 123.996 121.223 0.038 0.000 2.357 539 L HA 0.790 5.127 4.340 -0.004 0.000 0.273 539 L C -1.068 175.799 176.870 -0.005 0.000 1.080 539 L CA -0.126 54.708 54.840 -0.010 0.000 0.803 539 L CB 1.692 43.721 42.059 -0.050 0.000 1.174 539 L HN 0.955 nan 8.230 nan 0.000 0.443 540 M N 5.655 125.224 119.600 -0.051 0.000 2.277 540 M HA 0.572 5.049 4.480 -0.004 0.000 0.282 540 M C -2.278 173.967 176.300 -0.090 0.000 1.074 540 M CA -0.536 54.742 55.300 -0.036 0.000 0.954 540 M CB 1.805 34.381 32.600 -0.041 0.000 1.672 540 M HN 0.450 nan 8.290 nan 0.000 0.471 541 V N 5.041 124.911 119.914 -0.072 0.000 2.612 541 V HA 0.514 4.631 4.120 -0.004 0.000 0.301 541 V C -1.164 175.063 176.094 0.221 0.000 1.059 541 V CA -0.192 62.070 62.300 -0.064 0.000 0.886 541 V CB 2.350 33.846 31.823 -0.545 0.000 1.007 541 V HN 1.016 nan 8.190 nan 0.000 0.426 542 E N 4.722 125.062 120.200 0.234 0.000 2.283 542 E HA 0.438 4.786 4.350 -0.004 0.000 0.271 542 E C -1.539 175.249 176.600 0.313 0.000 1.031 542 E CA -0.460 56.080 56.400 0.234 0.000 0.868 542 E CB 2.080 31.846 29.700 0.110 0.000 1.094 542 E HN 0.659 nan 8.360 nan 0.000 0.401 543 W N 2.949 124.177 121.300 -0.120 0.000 2.998 543 W HA 0.289 4.945 4.660 -0.007 0.000 0.335 543 W C -1.153 175.223 176.519 -0.238 0.000 1.110 543 W CA -0.261 56.856 57.345 -0.381 0.000 1.230 543 W CB 1.024 29.859 29.460 -1.041 0.000 1.405 543 W HN 0.689 nan 8.180 nan 0.000 0.493 544 N N 1.274 119.426 118.700 -0.912 0.000 3.574 544 N HA 0.284 5.022 4.740 -0.004 0.000 0.340 544 N C 0.130 174.940 175.510 -1.166 0.000 1.650 544 N CA -0.427 52.113 53.050 -0.851 0.000 0.762 544 N CB 0.423 38.677 38.487 -0.389 0.000 2.206 544 N HN 0.385 nan 8.380 nan 0.000 0.621 545 D N -0.261 119.744 120.400 -0.659 0.000 2.219 545 D HA -0.060 4.577 4.640 -0.004 0.000 0.205 545 D C 0.369 176.449 176.300 -0.366 0.000 0.970 545 D CA 1.073 54.781 54.000 -0.486 0.000 0.851 545 D CB 0.156 40.789 40.800 -0.277 0.000 0.943 545 D HN 0.463 nan 8.370 nan 0.000 0.488 546 K N 0.514 120.721 120.400 -0.322 0.000 2.458 546 K HA 0.237 4.554 4.320 -0.004 0.000 0.194 546 K C 1.029 177.532 176.600 -0.161 0.000 1.024 546 K CA -0.006 56.170 56.287 -0.185 0.000 1.108 546 K CB 0.880 33.306 32.500 -0.122 0.000 0.846 546 K HN 0.093 nan 8.250 nan 0.000 0.518 547 G N 1.175 109.773 108.800 -0.337 0.000 2.512 547 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.210 547 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.210 547 G C -1.359 173.490 174.900 -0.084 0.000 1.295 547 G CA -0.828 44.172 45.100 -0.166 0.000 0.934 547 G HN 0.245 nan 8.290 nan 0.000 0.554 548 W N 1.114 122.597 121.300 0.305 0.000 2.218 548 W HA 0.522 5.182 4.660 -0.000 0.000 0.326 548 W C 1.149 177.788 176.519 0.199 0.000 1.276 548 W CA 0.605 58.175 57.345 0.374 0.000 1.210 548 W CB 1.019 30.786 29.460 0.512 0.000 1.143 548 W HN 0.897 nan 8.180 nan 0.000 0.563 549 G N 1.131 110.205 108.800 0.456 0.000 2.543 549 G HA2 0.295 4.253 3.960 -0.004 0.000 0.290 549 G HA3 0.295 4.253 3.960 -0.004 0.000 0.290 549 G C -0.818 174.222 174.900 0.233 0.000 1.310 549 G CA -0.815 44.435 45.100 0.249 0.000 1.025 549 G HN 0.479 nan 8.290 nan 0.000 0.502 550 Q N 0.307 120.187 119.800 0.133 0.000 2.314 550 Q HA 0.219 4.556 4.340 -0.004 0.000 0.258 550 Q C -2.235 173.779 176.000 0.023 0.000 0.954 550 Q CA -1.289 54.570 55.803 0.094 0.000 0.890 550 Q CB 1.186 29.965 28.738 0.067 0.000 1.210 550 Q HN 0.223 nan 8.270 nan 0.000 0.410 551 P HA 0.158 nan 4.420 nan 0.000 0.275 551 P C -0.985 176.275 177.300 -0.065 0.000 1.227 551 P CA -0.021 62.995 63.100 -0.140 0.000 0.781 551 P CB 0.756 32.352 31.700 -0.174 0.000 0.906 552 R N 2.203 122.660 120.500 -0.072 0.000 2.628 552 R HA 0.560 4.897 4.340 -0.004 0.000 0.288 552 R C -0.681 175.601 176.300 -0.030 0.000 0.980 552 R CA -0.775 55.304 56.100 -0.035 0.000 0.891 552 R CB 1.874 32.162 30.300 -0.021 0.000 1.188 552 R HN 0.441 nan 8.270 nan 0.000 0.450 553 I N 4.081 124.645 120.570 -0.010 0.000 2.307 553 I HA 0.148 4.315 4.170 -0.004 0.000 0.289 553 I C 0.089 176.238 176.117 0.054 0.000 1.021 553 I CA -0.277 61.031 61.300 0.012 0.000 1.224 553 I CB 1.288 39.277 38.000 -0.017 0.000 1.376 553 I HN 0.519 nan 8.210 nan 0.000 0.470 554 Q N 7.031 126.875 119.800 0.074 0.000 2.378 554 Q HA 0.685 5.022 4.340 -0.004 0.000 0.276 554 Q C -2.837 173.245 176.000 0.137 0.000 1.083 554 Q CA -2.364 53.489 55.803 0.084 0.000 0.856 554 Q CB 1.590 30.330 28.738 0.003 0.000 1.383 554 Q HN 0.192 nan 8.270 nan 0.000 0.458 555 P HA 0.009 nan 4.420 nan 0.000 0.272 555 P C -1.116 176.167 177.300 -0.029 0.000 1.223 555 P CA -0.214 62.871 63.100 -0.025 0.000 0.784 555 P CB 0.255 31.939 31.700 -0.026 0.000 0.923 556 F N 3.062 122.917 119.950 -0.158 0.000 2.546 556 F HA 0.048 4.573 4.527 -0.003 0.000 0.388 556 F C 0.700 176.431 175.800 -0.116 0.000 1.051 556 F CA 1.188 59.111 58.000 -0.128 0.000 1.130 556 F CB -0.102 38.825 39.000 -0.122 0.000 1.044 556 F HN 0.192 nan 8.300 nan 0.000 0.553 557 Q N 4.410 123.924 119.800 -0.477 0.000 2.511 557 Q HA 0.291 4.628 4.340 -0.004 0.000 0.289 557 Q C -1.105 174.617 176.000 -0.464 0.000 1.021 557 Q CA -1.106 54.505 55.803 -0.320 0.000 0.785 557 Q CB 1.738 30.356 28.738 -0.200 0.000 1.472 557 Q HN 0.534 nan 8.270 nan 0.000 0.411 558 N N 1.075 119.594 118.700 -0.302 0.000 2.444 558 N HA 0.273 5.010 4.740 -0.004 0.000 0.255 558 N C -0.472 174.855 175.510 -0.304 0.000 1.255 558 N CA 0.208 53.078 53.050 -0.300 0.000 0.933 558 N CB 0.388 38.763 38.487 -0.186 0.000 1.143 558 N HN 0.402 nan 8.380 nan 0.000 0.453 559 L N 0.733 121.763 121.223 -0.323 0.000 2.334 559 L HA 0.304 4.641 4.340 -0.004 0.000 0.277 559 L C 0.419 177.176 176.870 -0.188 0.000 1.075 559 L CA -0.341 54.319 54.840 -0.300 0.000 0.804 559 L CB 0.941 42.767 42.059 -0.387 0.000 1.174 559 L HN 0.322 nan 8.230 nan 0.000 0.438 560 T N 4.620 119.088 114.554 -0.144 0.000 2.801 560 T HA 0.569 4.917 4.350 -0.004 0.000 0.306 560 T C -0.194 174.470 174.700 -0.060 0.000 1.020 560 T CA -0.353 61.692 62.100 -0.092 0.000 0.948 560 T CB 0.309 69.132 68.868 -0.075 0.000 0.962 560 T HN 0.265 nan 8.240 nan 0.000 0.465 561 L N 2.627 123.823 121.223 -0.045 0.000 2.346 561 L HA 0.472 4.809 4.340 -0.004 0.000 0.274 561 L C 0.482 177.370 176.870 0.030 0.000 1.007 561 L CA -1.284 53.558 54.840 0.004 0.000 0.818 561 L CB 1.571 43.631 42.059 0.002 0.000 1.284 561 L HN 0.581 nan 8.230 nan 0.000 0.424 562 H N 3.634 122.697 119.070 -0.012 0.000 2.848 562 H HA 0.078 4.631 4.556 -0.004 0.000 0.341 562 H C -1.907 173.430 175.328 0.015 0.000 1.060 562 H CA -1.052 54.992 56.048 -0.005 0.000 1.444 562 H CB 1.852 31.608 29.762 -0.009 0.000 1.446 562 H HN 0.348 nan 8.280 nan 0.000 0.583 563 P HA -0.119 nan 4.420 nan 0.000 0.218 563 P C 0.479 177.912 177.300 0.222 0.000 1.146 563 P CA 1.784 64.866 63.100 -0.030 0.000 0.813 563 P CB 0.181 31.799 31.700 -0.136 0.000 0.778 564 A N -1.319 121.690 122.820 0.316 0.000 2.337 564 A HA 0.152 4.469 4.320 -0.004 0.000 0.227 564 A C 0.991 178.580 177.584 0.009 0.000 1.259 564 A CA -0.046 52.037 52.037 0.078 0.000 0.870 564 A CB -0.815 18.231 19.000 0.077 0.000 0.927 564 A HN 0.112 nan 8.150 nan 0.000 0.497 565 S N 1.035 116.839 115.700 0.174 0.000 2.596 565 S HA 0.084 4.552 4.470 -0.004 0.000 0.298 565 S C 1.618 176.288 174.600 0.118 0.000 1.255 565 S CA 0.358 58.631 58.200 0.122 0.000 1.083 565 S CB 0.183 63.459 63.200 0.126 0.000 0.837 565 S HN 0.799 nan 8.310 nan 0.000 0.499 566 S N 3.681 119.422 115.700 0.069 0.000 2.493 566 S HA -0.139 4.329 4.470 -0.004 0.000 0.243 566 S C 1.880 176.545 174.600 0.108 0.000 0.991 566 S CA 1.066 59.318 58.200 0.088 0.000 0.957 566 S CB -0.666 62.627 63.200 0.155 0.000 0.756 566 S HN 0.923 nan 8.310 nan 0.000 0.521 567 S N 1.788 117.553 115.700 0.108 0.000 2.428 567 S HA 0.159 4.626 4.470 -0.004 0.000 0.230 567 S C 1.638 176.282 174.600 0.073 0.000 1.014 567 S CA 0.542 58.804 58.200 0.104 0.000 0.957 567 S CB -0.612 62.656 63.200 0.114 0.000 0.784 567 S HN 0.563 nan 8.310 nan 0.000 0.499 568 L N -0.260 121.000 121.223 0.060 0.000 2.513 568 L HA 0.277 4.615 4.340 -0.004 0.000 0.222 568 L C 2.480 179.239 176.870 -0.186 0.000 1.096 568 L CA 0.469 55.287 54.840 -0.037 0.000 0.857 568 L CB -0.278 41.749 42.059 -0.053 0.000 1.026 568 L HN 0.395 nan 8.230 nan 0.000 0.469 569 H N -1.662 117.256 119.070 -0.254 0.000 2.460 569 H HA 0.110 4.667 4.556 0.001 0.000 0.297 569 H C 0.661 175.665 175.328 -0.540 0.000 1.023 569 H CA 0.833 56.573 56.048 -0.513 0.000 1.321 569 H CB 0.767 29.972 29.762 -0.928 0.000 1.455 569 H HN 0.198 nan 8.280 nan 0.000 0.539 570 Y N 0.392 120.793 120.300 0.168 0.000 2.696 570 Y HA 0.242 4.787 4.550 -0.009 0.000 0.260 570 Y C 0.967 176.913 175.900 0.076 0.000 1.165 570 Y CA -0.696 57.463 58.100 0.099 0.000 1.189 570 Y CB 0.540 39.047 38.460 0.078 0.000 1.180 570 Y HN -0.042 nan 8.280 nan 0.000 0.538 571 S N 0.801 116.588 115.700 0.146 0.000 3.549 571 S HA -0.218 4.249 4.470 -0.004 0.000 0.366 571 S C -0.063 174.615 174.600 0.130 0.000 1.012 571 S CA 0.077 58.352 58.200 0.125 0.000 1.141 571 S CB -1.453 61.817 63.200 0.117 0.000 0.910 571 S HN 0.472 nan 8.310 nan 0.000 0.471 572 L N 2.444 123.748 121.223 0.134 0.000 2.395 572 L HA 0.328 4.665 4.340 -0.004 0.000 0.268 572 L C 0.554 177.489 176.870 0.108 0.000 1.223 572 L CA 0.239 55.147 54.840 0.112 0.000 1.093 572 L CB -0.185 41.945 42.059 0.117 0.000 1.349 572 L HN 0.550 nan 8.230 nan 0.000 0.427 573 Q N 3.268 123.136 119.800 0.113 0.000 2.391 573 Q HA 0.772 5.110 4.340 -0.004 0.000 0.279 573 Q C -1.417 174.676 176.000 0.155 0.000 1.028 573 Q CA -1.149 54.732 55.803 0.130 0.000 0.836 573 Q CB 2.467 31.292 28.738 0.145 0.000 1.414 573 Q HN 0.277 nan 8.270 nan 0.000 0.397 574 L N -1.226 120.091 121.223 0.157 0.000 2.479 574 L HA 0.936 5.273 4.340 -0.004 0.000 0.255 574 L C -1.263 175.733 176.870 0.209 0.000 1.026 574 L CA -0.937 54.003 54.840 0.167 0.000 0.842 574 L CB 1.797 43.897 42.059 0.068 0.000 1.444 574 L HN 0.786 nan 8.230 nan 0.000 0.409 575 F N -2.188 117.759 119.950 -0.005 0.000 2.711 575 F HA 0.945 5.469 4.527 -0.005 0.000 0.313 575 F C -0.904 174.872 175.800 -0.039 0.000 1.141 575 F CA -0.584 57.380 58.000 -0.060 0.000 0.941 575 F CB 1.436 40.392 39.000 -0.072 0.000 1.349 575 F HN 0.583 nan 8.300 nan 0.000 0.464 576 E N -0.148 120.063 120.200 0.019 0.000 2.410 576 E HA 0.728 5.075 4.350 -0.004 0.000 0.269 576 E C -1.254 175.370 176.600 0.039 0.000 0.937 576 E CA -1.002 55.350 56.400 -0.080 0.000 0.793 576 E CB 2.108 31.753 29.700 -0.091 0.000 1.314 576 E HN 1.075 nan 8.360 nan 0.000 0.447 577 G N 1.221 109.994 108.800 -0.045 0.000 2.668 577 G HA2 0.566 4.524 3.960 -0.004 0.000 0.284 577 G HA3 0.566 4.524 3.960 -0.004 0.000 0.284 577 G C -0.583 174.212 174.900 -0.175 0.000 1.456 577 G CA -0.497 44.515 45.100 -0.147 0.000 1.214 577 G HN 0.305 nan 8.290 nan 0.000 0.568 578 M N 0.552 119.932 119.600 -0.366 0.000 2.622 578 M HA 0.761 5.238 4.480 -0.004 0.000 0.276 578 M C -1.889 174.269 176.300 -0.236 0.000 1.265 578 M CA -1.053 54.143 55.300 -0.173 0.000 0.850 578 M CB 2.485 35.014 32.600 -0.118 0.000 1.720 578 M HN 0.212 nan 8.290 nan 0.000 0.465 579 K N 0.872 121.201 120.400 -0.117 0.000 2.318 579 K HA 0.841 5.158 4.320 -0.004 0.000 0.249 579 K C -1.292 175.072 176.600 -0.394 0.000 0.942 579 K CA -0.716 55.378 56.287 -0.322 0.000 0.808 579 K CB 2.573 34.744 32.500 -0.548 0.000 1.189 579 K HN 0.804 nan 8.250 nan 0.000 0.428 580 A N 2.855 125.405 122.820 -0.451 0.000 2.304 580 A HA 0.717 5.034 4.320 -0.004 0.000 0.323 580 A C -1.243 176.075 177.584 -0.444 0.000 1.195 580 A CA -0.521 51.364 52.037 -0.253 0.000 0.826 580 A CB 0.121 19.058 19.000 -0.105 0.000 1.184 580 A HN 0.560 nan 8.150 nan 0.000 0.496 581 F N 1.018 120.942 119.950 -0.044 0.000 2.508 581 F HA 0.537 5.062 4.527 -0.004 0.000 0.325 581 F C 0.425 176.225 175.800 -0.000 0.000 1.090 581 F CA -0.533 57.400 58.000 -0.111 0.000 0.945 581 F CB 2.342 41.073 39.000 -0.449 0.000 1.156 581 F HN 0.526 nan 8.300 nan 0.000 0.463 582 K N 1.824 122.402 120.400 0.296 0.000 2.339 582 K HA 0.610 4.927 4.320 -0.004 0.000 0.264 582 K C 0.140 176.953 176.600 0.354 0.000 0.986 582 K CA -0.419 56.021 56.287 0.255 0.000 0.866 582 K CB 1.073 33.684 32.500 0.186 0.000 1.103 582 K HN 0.869 nan 8.250 nan 0.000 0.441 583 G N 2.408 111.373 108.800 0.275 0.000 2.616 583 G HA2 0.037 3.995 3.960 -0.004 0.000 0.268 583 G HA3 0.037 3.995 3.960 -0.004 0.000 0.268 583 G C 0.310 175.307 174.900 0.163 0.000 1.213 583 G CA -0.410 44.847 45.100 0.262 0.000 0.926 583 G HN 0.619 nan 8.290 nan 0.000 0.523 584 K N 0.023 120.492 120.400 0.115 0.000 2.280 584 K HA -0.040 4.278 4.320 -0.004 0.000 0.202 584 K C 1.774 178.409 176.600 0.058 0.000 1.047 584 K CA 1.379 57.706 56.287 0.068 0.000 0.942 584 K CB 0.164 32.688 32.500 0.041 0.000 0.739 584 K HN 0.653 nan 8.250 nan 0.000 0.457 585 D N -0.278 120.161 120.400 0.065 0.000 2.370 585 D HA -0.049 4.589 4.640 -0.004 0.000 0.230 585 D C -0.307 176.025 176.300 0.053 0.000 1.143 585 D CA 0.086 54.117 54.000 0.052 0.000 0.834 585 D CB 0.392 41.221 40.800 0.048 0.000 0.944 585 D HN -0.039 nan 8.370 nan 0.000 0.504 586 Q N -0.592 119.247 119.800 0.065 0.000 2.416 586 Q HA -0.169 4.169 4.340 -0.004 0.000 0.235 586 Q C -0.295 175.745 176.000 0.067 0.000 0.773 586 Q CA 0.874 56.716 55.803 0.064 0.000 1.286 586 Q CB -1.678 27.087 28.738 0.045 0.000 1.556 586 Q HN 0.559 nan 8.270 nan 0.000 0.650 587 Q N 0.553 120.397 119.800 0.074 0.000 2.288 587 Q HA 0.397 4.734 4.340 -0.004 0.000 0.258 587 Q C -0.081 175.970 176.000 0.086 0.000 0.957 587 Q CA -0.132 55.711 55.803 0.066 0.000 0.919 587 Q CB 1.420 30.192 28.738 0.058 0.000 1.185 587 Q HN 0.033 nan 8.270 nan 0.000 0.408 588 V N 4.449 124.403 119.914 0.067 0.000 2.439 588 V HA 0.480 4.597 4.120 -0.004 0.000 0.282 588 V C 0.122 176.254 176.094 0.064 0.000 1.039 588 V CA -0.461 61.886 62.300 0.078 0.000 0.913 588 V CB 1.450 33.310 31.823 0.062 0.000 0.983 588 V HN 0.628 nan 8.190 nan 0.000 0.460 589 R N 3.711 124.280 120.500 0.114 0.000 2.673 589 R HA 0.672 5.009 4.340 -0.004 0.000 0.281 589 R C -1.463 174.964 176.300 0.212 0.000 0.991 589 R CA -0.763 55.416 56.100 0.132 0.000 0.896 589 R CB 2.307 32.699 30.300 0.152 0.000 1.201 589 R HN 0.567 nan 8.270 nan 0.000 0.457 590 L N 2.385 123.731 121.223 0.205 0.000 2.325 590 L HA 0.455 4.793 4.340 -0.004 0.000 0.279 590 L C -0.622 176.400 176.870 0.254 0.000 1.054 590 L CA -0.673 54.289 54.840 0.202 0.000 0.804 590 L CB 0.951 43.081 42.059 0.118 0.000 1.200 590 L HN 0.486 nan 8.230 nan 0.000 0.436 591 F N 3.677 123.705 119.950 0.131 0.000 2.390 591 F HA 0.331 4.855 4.527 -0.005 0.000 0.361 591 F C 0.717 176.489 175.800 -0.047 0.000 1.124 591 F CA -0.691 57.365 58.000 0.093 0.000 1.149 591 F CB 0.029 39.133 39.000 0.173 0.000 1.160 591 F HN 0.444 nan 8.300 nan 0.000 0.501 592 R N 4.783 124.949 120.500 -0.557 0.000 3.184 592 R HA -0.176 4.161 4.340 -0.004 0.000 0.242 592 R C -1.985 174.072 176.300 -0.405 0.000 0.907 592 R CA 0.567 56.388 56.100 -0.465 0.000 0.618 592 R CB -1.470 28.335 30.300 -0.825 0.000 1.016 592 R HN 0.538 nan 8.270 nan 0.000 0.469 593 P HA -0.198 nan 4.420 nan 0.000 0.222 593 P C 1.115 178.115 177.300 -0.499 0.000 1.147 593 P CA 1.116 63.863 63.100 -0.588 0.000 0.790 593 P CB -0.152 31.110 31.700 -0.730 0.000 0.780 594 W N 0.048 121.221 121.300 -0.212 0.000 2.363 594 W HA -0.038 4.619 4.660 -0.005 0.000 0.296 594 W C 2.265 178.697 176.519 -0.145 0.000 1.212 594 W CA 0.434 57.670 57.345 -0.181 0.000 1.260 594 W CB -1.333 28.027 29.460 -0.166 0.000 1.131 594 W HN -0.020 nan 8.180 nan 0.000 0.530 595 L N 0.453 121.710 121.223 0.057 0.000 2.093 595 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 595 L C 2.238 179.077 176.870 -0.052 0.000 1.085 595 L CA 1.061 55.888 54.840 -0.021 0.000 0.755 595 L CB -0.768 41.242 42.059 -0.083 0.000 0.904 595 L HN 0.006 nan 8.230 nan 0.000 0.435 596 N N -0.362 118.288 118.700 -0.082 0.000 2.216 596 N HA -0.122 4.616 4.740 -0.004 0.000 0.183 596 N C 1.853 177.338 175.510 -0.041 0.000 1.017 596 N CA 1.156 54.159 53.050 -0.078 0.000 0.861 596 N CB -0.005 38.417 38.487 -0.108 0.000 0.986 596 N HN 0.283 nan 8.380 nan 0.000 0.428 597 M N 1.150 120.729 119.600 -0.035 0.000 2.175 597 M HA -0.085 4.392 4.480 -0.004 0.000 0.264 597 M C 1.214 177.531 176.300 0.028 0.000 1.063 597 M CA 1.212 56.533 55.300 0.035 0.000 1.119 597 M CB -0.967 31.646 32.600 0.021 0.000 1.377 597 M HN -0.006 nan 8.290 nan 0.000 0.415 598 D N -0.105 120.293 120.400 -0.003 0.000 2.097 598 D HA -0.147 4.490 4.640 -0.004 0.000 0.195 598 D C 2.127 178.410 176.300 -0.028 0.000 0.989 598 D CA 1.155 55.139 54.000 -0.027 0.000 0.827 598 D CB -0.305 40.482 40.800 -0.022 0.000 0.966 598 D HN 0.311 nan 8.370 nan 0.000 0.456 599 R N -0.055 120.432 120.500 -0.022 0.000 2.092 599 R HA -0.020 4.317 4.340 -0.004 0.000 0.231 599 R C 2.314 178.622 176.300 0.013 0.000 1.119 599 R CA 0.815 56.904 56.100 -0.018 0.000 0.970 599 R CB -0.189 30.083 30.300 -0.047 0.000 0.864 599 R HN 0.135 nan 8.270 nan 0.000 0.440 600 M N 0.084 119.703 119.600 0.031 0.000 2.159 600 M HA -0.161 4.316 4.480 -0.004 0.000 0.263 600 M C 1.814 178.179 176.300 0.109 0.000 1.063 600 M CA 1.341 56.702 55.300 0.100 0.000 1.110 600 M CB 0.047 32.767 32.600 0.200 0.000 1.374 600 M HN 0.251 nan 8.290 nan 0.000 0.411 601 L N 0.250 121.462 121.223 -0.019 0.000 2.109 601 L HA -0.115 4.223 4.340 -0.004 0.000 0.207 601 L C 2.343 179.151 176.870 -0.103 0.000 1.086 601 L CA 1.684 56.392 54.840 -0.219 0.000 0.760 601 L CB -0.469 41.366 42.059 -0.373 0.000 0.910 601 L HN 0.211 nan 8.230 nan 0.000 0.437 602 R N -1.432 119.059 120.500 -0.015 0.000 2.096 602 R HA -0.094 4.243 4.340 -0.004 0.000 0.235 602 R C 2.260 178.611 176.300 0.085 0.000 1.127 602 R CA 1.450 57.596 56.100 0.078 0.000 0.968 602 R CB -0.473 29.924 30.300 0.162 0.000 0.861 602 R HN 0.336 nan 8.270 nan 0.000 0.440 603 S N 0.855 116.616 115.700 0.101 0.000 2.368 603 S HA -0.121 4.346 4.470 -0.004 0.000 0.225 603 S C 2.088 176.644 174.600 -0.073 0.000 1.030 603 S CA 1.196 59.407 58.200 0.019 0.000 0.999 603 S CB -0.131 63.103 63.200 0.058 0.000 0.844 603 S HN 0.467 nan 8.310 nan 0.000 0.459 604 A N 1.909 124.717 122.820 -0.020 0.000 1.902 604 A HA -0.084 4.233 4.320 -0.004 0.000 0.217 604 A C 2.110 179.639 177.584 -0.091 0.000 1.181 604 A CA 1.414 53.439 52.037 -0.019 0.000 0.623 604 A CB -0.517 18.511 19.000 0.046 0.000 0.818 604 A HN 0.370 nan 8.150 nan 0.000 0.443 605 M N -1.201 118.328 119.600 -0.117 0.000 2.175 605 M HA -0.061 4.416 4.480 -0.004 0.000 0.264 605 M C 2.120 178.319 176.300 -0.168 0.000 1.063 605 M CA 1.505 56.729 55.300 -0.128 0.000 1.119 605 M CB -1.124 31.414 32.600 -0.104 0.000 1.377 605 M HN 0.415 nan 8.290 nan 0.000 0.415 606 R N 0.904 121.238 120.500 -0.277 0.000 2.115 606 R HA 0.031 4.368 4.340 -0.004 0.000 0.230 606 R C 1.559 177.710 176.300 -0.247 0.000 1.111 606 R CA 1.125 56.987 56.100 -0.396 0.000 0.976 606 R CB -0.446 29.292 30.300 -0.936 0.000 0.870 606 R HN 0.392 nan 8.270 nan 0.000 0.445 607 L N -0.804 120.313 121.223 -0.177 0.000 2.700 607 L HA 0.135 4.473 4.340 -0.004 0.000 0.234 607 L C 0.021 176.847 176.870 -0.072 0.000 1.156 607 L CA -0.275 54.506 54.840 -0.098 0.000 0.946 607 L CB 0.137 42.163 42.059 -0.055 0.000 1.216 607 L HN 0.213 nan 8.230 nan 0.000 0.493 608 C N 0.589 119.834 119.300 -0.091 0.000 4.356 608 C HA -0.190 4.268 4.460 -0.004 0.000 0.296 608 C C 0.867 175.791 174.990 -0.110 0.000 1.424 608 C CA -0.041 58.927 59.018 -0.084 0.000 2.000 608 C CB -3.228 24.479 27.740 -0.054 0.000 1.262 608 C HN 0.366 nan 8.230 nan 0.000 0.789 609 L N 1.988 123.136 121.223 -0.124 0.000 2.379 609 L HA 0.497 4.834 4.340 -0.004 0.000 0.269 609 L C -1.326 175.378 176.870 -0.277 0.000 1.084 609 L CA -1.655 53.077 54.840 -0.180 0.000 0.802 609 L CB 0.747 42.767 42.059 -0.066 0.000 1.175 609 L HN 0.015 nan 8.230 nan 0.000 0.448 610 P HA 0.006 nan 4.420 nan 0.000 0.265 610 P C -0.675 176.622 177.300 -0.006 0.000 1.193 610 P CA -0.240 62.490 63.100 -0.617 0.000 0.765 610 P CB 0.701 31.375 31.700 -1.710 0.000 0.823 611 S N 3.001 118.699 115.700 -0.004 0.000 2.603 611 S HA 0.656 5.123 4.470 -0.004 0.000 0.268 611 S C -0.061 174.671 174.600 0.219 0.000 1.317 611 S CA -0.383 57.794 58.200 -0.038 0.000 1.012 611 S CB -0.008 63.125 63.200 -0.112 0.000 0.926 611 S HN 0.480 nan 8.310 nan 0.000 0.539 612 F N -1.895 118.060 119.950 0.008 0.000 2.685 612 F HA 0.695 5.219 4.527 -0.005 0.000 0.315 612 F C -1.342 174.276 175.800 -0.304 0.000 1.126 612 F CA -1.539 56.293 58.000 -0.280 0.000 0.950 612 F CB 0.319 39.000 39.000 -0.532 0.000 1.360 612 F HN 0.296 nan 8.300 nan 0.000 0.469 613 D N 1.377 121.629 120.400 -0.246 0.000 2.295 613 D HA 0.275 4.913 4.640 -0.004 0.000 0.248 613 D C 0.631 176.895 176.300 -0.060 0.000 1.154 613 D CA -0.243 53.644 54.000 -0.189 0.000 0.857 613 D CB 1.822 42.501 40.800 -0.201 0.000 1.117 613 D HN 0.569 nan 8.370 nan 0.000 0.468 614 K N 1.615 121.992 120.400 -0.038 0.000 2.113 614 K HA -0.133 4.184 4.320 -0.004 0.000 0.208 614 K C 1.587 178.200 176.600 0.022 0.000 1.047 614 K CA 0.991 57.306 56.287 0.047 0.000 0.928 614 K CB 0.062 32.562 32.500 -0.002 0.000 0.716 614 K HN 0.424 nan 8.250 nan 0.000 0.446 615 L N 0.717 121.936 121.223 -0.007 0.000 2.240 615 L HA -0.089 4.249 4.340 -0.004 0.000 0.211 615 L C 2.206 179.066 176.870 -0.017 0.000 1.106 615 L CA 0.610 55.448 54.840 -0.003 0.000 0.793 615 L CB -0.191 41.883 42.059 0.024 0.000 0.927 615 L HN 0.154 nan 8.230 nan 0.000 0.446 616 E N 0.135 120.297 120.200 -0.065 0.000 2.107 616 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 616 E C 2.109 178.718 176.600 0.014 0.000 0.982 616 E CA 0.880 57.234 56.400 -0.077 0.000 0.809 616 E CB -0.129 29.416 29.700 -0.258 0.000 0.756 616 E HN 0.265 nan 8.360 nan 0.000 0.459 617 L N 1.052 122.272 121.223 -0.005 0.000 2.056 617 L HA -0.095 4.242 4.340 -0.004 0.000 0.207 617 L C 2.245 179.120 176.870 0.007 0.000 1.078 617 L CA 1.074 55.964 54.840 0.084 0.000 0.749 617 L CB -0.618 41.428 42.059 -0.022 0.000 0.901 617 L HN 0.082 nan 8.230 nan 0.000 0.433 618 L N -0.174 121.024 121.223 -0.042 0.000 2.042 618 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 618 L C 2.438 179.298 176.870 -0.015 0.000 1.076 618 L CA 2.094 56.861 54.840 -0.121 0.000 0.749 618 L CB -0.852 41.035 42.059 -0.286 0.000 0.893 618 L HN 0.469 nan 8.230 nan 0.000 0.432 619 E N -1.227 118.998 120.200 0.043 0.000 2.152 619 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 619 E C 2.193 178.840 176.600 0.079 0.000 0.983 619 E CA 1.531 57.993 56.400 0.104 0.000 0.818 619 E CB -0.561 29.200 29.700 0.102 0.000 0.758 619 E HN 0.589 nan 8.360 nan 0.000 0.467 620 C N -0.118 119.220 119.300 0.063 0.000 2.440 620 C HA 0.058 4.515 4.460 -0.004 0.000 0.278 620 C C 2.564 177.560 174.990 0.009 0.000 1.295 620 C CA 0.424 59.464 59.018 0.036 0.000 1.738 620 C CB -0.878 26.881 27.740 0.033 0.000 1.987 620 C HN 0.469 nan 8.230 nan 0.000 0.492 621 I N 0.257 120.827 120.570 0.001 0.000 2.315 621 I HA -0.166 4.001 4.170 -0.004 0.000 0.248 621 I C 2.877 179.009 176.117 0.025 0.000 1.117 621 I CA 1.192 62.484 61.300 -0.012 0.000 1.404 621 I CB -0.556 37.414 38.000 -0.049 0.000 1.071 621 I HN 0.316 nan 8.210 nan 0.000 0.419 622 R N 0.910 121.455 120.500 0.074 0.000 2.081 622 R HA -0.138 4.199 4.340 -0.004 0.000 0.235 622 R C 2.440 178.774 176.300 0.057 0.000 1.131 622 R CA 1.263 57.431 56.100 0.112 0.000 0.960 622 R CB -0.054 30.378 30.300 0.219 0.000 0.856 622 R HN 0.219 nan 8.270 nan 0.000 0.436 623 R N 0.539 121.066 120.500 0.045 0.000 2.115 623 R HA -0.122 4.216 4.340 -0.004 0.000 0.230 623 R C 2.242 178.545 176.300 0.005 0.000 1.111 623 R CA 0.726 56.839 56.100 0.021 0.000 0.976 623 R CB -0.582 29.728 30.300 0.018 0.000 0.870 623 R HN 0.234 nan 8.270 nan 0.000 0.445 624 L N 0.993 122.220 121.223 0.007 0.000 2.056 624 L HA -0.066 4.271 4.340 -0.004 0.000 0.207 624 L C 2.062 178.945 176.870 0.021 0.000 1.078 624 L CA 1.549 56.392 54.840 0.006 0.000 0.749 624 L CB -0.306 41.758 42.059 0.009 0.000 0.901 624 L HN 0.030 nan 8.230 nan 0.000 0.433 625 I N -0.589 119.995 120.570 0.023 0.000 2.315 625 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 625 I C 2.475 178.620 176.117 0.046 0.000 1.117 625 I CA 1.387 62.707 61.300 0.034 0.000 1.404 625 I CB -0.375 37.640 38.000 0.025 0.000 1.071 625 I HN 0.426 nan 8.210 nan 0.000 0.419 626 E N 0.977 121.196 120.200 0.031 0.000 2.110 626 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 626 E C 2.286 178.904 176.600 0.031 0.000 0.988 626 E CA 1.221 57.638 56.400 0.027 0.000 0.804 626 E CB 0.213 29.921 29.700 0.013 0.000 0.745 626 E HN 0.271 nan 8.360 nan 0.000 0.458 627 V N 1.329 121.250 119.914 0.011 0.000 2.358 627 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 627 V C 1.008 177.154 176.094 0.087 0.000 1.047 627 V CA 1.810 64.099 62.300 -0.018 0.000 1.035 627 V CB -0.184 31.543 31.823 -0.160 0.000 0.658 627 V HN 0.207 nan 8.190 nan 0.000 0.452 628 D N -0.185 120.300 120.400 0.142 0.000 2.587 628 D HA 0.213 4.850 4.640 -0.004 0.000 0.233 628 D C 1.760 178.228 176.300 0.280 0.000 1.213 628 D CA 0.575 54.748 54.000 0.289 0.000 0.827 628 D CB 0.407 41.318 40.800 0.184 0.000 1.006 628 D HN 0.452 nan 8.370 nan 0.000 0.490 629 K N 0.359 120.864 120.400 0.175 0.000 2.113 629 K HA -0.187 4.130 4.320 -0.004 0.000 0.208 629 K C 1.570 178.250 176.600 0.133 0.000 1.047 629 K CA 1.449 57.813 56.287 0.129 0.000 0.928 629 K CB -0.731 31.817 32.500 0.080 0.000 0.716 629 K HN 0.092 nan 8.250 nan 0.000 0.446 630 D N -1.652 118.821 120.400 0.122 0.000 2.371 630 D HA -0.008 4.630 4.640 -0.004 0.000 0.221 630 D C 1.215 177.505 176.300 -0.017 0.000 0.986 630 D CA 0.413 54.427 54.000 0.024 0.000 0.899 630 D CB -0.126 40.646 40.800 -0.047 0.000 0.902 630 D HN 0.733 nan 8.370 nan 0.000 0.530 631 W N 0.281 121.589 121.300 0.013 0.000 2.863 631 W HA 0.130 4.788 4.660 -0.003 0.000 0.258 631 W C 0.231 176.741 176.519 -0.014 0.000 1.298 631 W CA 0.009 57.349 57.345 -0.007 0.000 1.451 631 W CB 0.295 29.748 29.460 -0.011 0.000 1.107 631 W HN -0.307 nan 8.180 nan 0.000 0.641 632 V N 4.768 124.809 119.914 0.212 0.000 2.446 632 V HA 0.063 4.181 4.120 -0.004 0.000 0.276 632 V C -1.396 174.761 176.094 0.105 0.000 1.030 632 V CA -1.579 60.798 62.300 0.130 0.000 1.033 632 V CB -0.363 31.519 31.823 0.099 0.000 0.993 632 V HN -0.214 nan 8.190 nan 0.000 0.477 633 P HA 0.274 nan 4.420 nan 0.000 0.276 633 P C -0.536 176.838 177.300 0.123 0.000 1.244 633 P CA -0.298 62.854 63.100 0.087 0.000 0.801 633 P CB 1.165 32.911 31.700 0.077 0.000 1.006 634 D N -1.405 119.054 120.400 0.099 0.000 2.503 634 D HA 0.259 4.897 4.640 -0.004 0.000 0.218 634 D C 0.584 176.921 176.300 0.062 0.000 1.183 634 D CA -0.374 53.695 54.000 0.115 0.000 0.827 634 D CB -0.316 40.538 40.800 0.089 0.000 1.034 634 D HN 0.338 nan 8.370 nan 0.000 0.510 635 A N 0.715 123.563 122.820 0.047 0.000 2.366 635 A HA 0.616 4.933 4.320 -0.004 0.000 0.249 635 A C 0.801 178.372 177.584 -0.022 0.000 1.084 635 A CA -0.138 51.904 52.037 0.008 0.000 0.794 635 A CB 0.070 19.080 19.000 0.016 0.000 1.034 635 A HN 0.429 nan 8.150 nan 0.000 0.491 636 A N 0.171 122.951 122.820 -0.068 0.000 2.566 636 A HA 0.442 4.760 4.320 -0.004 0.000 0.245 636 A C 1.682 179.251 177.584 -0.025 0.000 1.056 636 A CA 0.954 52.918 52.037 -0.122 0.000 0.757 636 A CB -1.143 17.808 19.000 -0.082 0.000 0.979 636 A HN 2.761 nan 8.150 nan 0.000 0.508 637 G N 2.043 110.829 108.800 -0.023 0.000 2.184 637 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.264 637 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.264 637 G C 0.662 175.755 174.900 0.321 0.000 0.975 637 G CA 1.420 46.649 45.100 0.215 0.000 0.642 637 G HN 2.184 nan 8.290 nan 0.000 0.536 638 T N -1.213 113.510 114.554 0.283 0.000 2.874 638 T HA 0.790 5.137 4.350 -0.004 0.000 0.281 638 T C 0.284 175.169 174.700 0.308 0.000 0.994 638 T CA 0.806 63.054 62.100 0.246 0.000 1.015 638 T CB 2.092 71.051 68.868 0.151 0.000 1.028 638 T HN 1.871 nan 8.240 nan 0.000 0.523 639 S N 0.811 116.589 115.700 0.130 0.000 2.661 639 S HA 0.574 5.041 4.470 -0.004 0.000 0.268 639 S C -1.668 172.893 174.600 -0.065 0.000 1.162 639 S CA -1.153 57.011 58.200 -0.060 0.000 0.817 639 S CB 1.081 64.046 63.200 -0.391 0.000 1.141 639 S HN 0.978 nan 8.310 nan 0.000 0.477 640 L N 1.955 123.089 121.223 -0.149 0.000 2.294 640 L HA 0.601 4.939 4.340 -0.004 0.000 0.283 640 L C -1.248 175.572 176.870 -0.084 0.000 1.015 640 L CA -0.533 54.262 54.840 -0.075 0.000 0.831 640 L CB 0.884 42.913 42.059 -0.050 0.000 1.217 640 L HN 0.799 nan 8.230 nan 0.000 0.420 641 Y N 4.881 125.085 120.300 -0.159 0.000 2.359 641 Y HA 0.486 5.033 4.550 -0.005 0.000 0.334 641 Y C -0.531 175.308 175.900 -0.102 0.000 1.058 641 Y CA -0.165 57.862 58.100 -0.123 0.000 1.244 641 Y CB 0.933 39.314 38.460 -0.132 0.000 1.187 641 Y HN 0.384 nan 8.280 nan 0.000 0.510 642 V N 7.725 127.336 119.914 -0.506 0.000 2.370 642 V HA 0.403 4.520 4.120 -0.004 0.000 0.279 642 V C -0.433 175.372 176.094 -0.482 0.000 1.029 642 V CA -0.839 61.245 62.300 -0.359 0.000 0.870 642 V CB 1.183 32.853 31.823 -0.255 0.000 0.984 642 V HN 0.590 nan 8.190 nan 0.000 0.451 643 R N 6.874 127.242 120.500 -0.221 0.000 2.402 643 R HA 0.503 4.841 4.340 -0.004 0.000 0.290 643 R C -3.070 173.168 176.300 -0.103 0.000 1.321 643 R CA -2.143 53.886 56.100 -0.117 0.000 1.283 643 R CB 1.118 31.460 30.300 0.070 0.000 1.111 643 R HN 0.387 nan 8.270 nan 0.000 0.578 644 P HA 0.241 nan 4.420 nan 0.000 0.284 644 P C -1.116 176.053 177.300 -0.218 0.000 1.253 644 P CA -0.411 62.578 63.100 -0.184 0.000 0.800 644 P CB 1.544 33.152 31.700 -0.153 0.000 0.961 645 V N 3.782 123.437 119.914 -0.432 0.000 2.841 645 V HA 0.470 4.587 4.120 -0.004 0.000 0.310 645 V C -0.857 175.009 176.094 -0.380 0.000 1.090 645 V CA -0.656 61.356 62.300 -0.479 0.000 0.930 645 V CB 2.236 33.443 31.823 -1.026 0.000 1.014 645 V HN 0.301 nan 8.190 nan 0.000 0.425 646 L N 6.349 127.495 121.223 -0.129 0.000 2.376 646 L HA 0.796 5.133 4.340 -0.004 0.000 0.275 646 L C -0.691 176.218 176.870 0.065 0.000 0.987 646 L CA -0.140 54.706 54.840 0.010 0.000 0.828 646 L CB 1.411 43.527 42.059 0.095 0.000 1.249 646 L HN 0.708 nan 8.230 nan 0.000 0.409 647 I N 1.070 121.712 120.570 0.120 0.000 2.785 647 I HA 0.907 5.074 4.170 -0.004 0.000 0.302 647 I C 0.375 176.567 176.117 0.125 0.000 1.069 647 I CA -0.917 60.465 61.300 0.138 0.000 1.045 647 I CB 2.120 40.237 38.000 0.196 0.000 1.236 647 I HN 0.666 nan 8.210 nan 0.000 0.429 648 G N 1.583 110.450 108.800 0.110 0.000 2.467 648 G HA2 0.250 4.207 3.960 -0.004 0.000 0.257 648 G HA3 0.250 4.207 3.960 -0.004 0.000 0.257 648 G C -0.233 174.734 174.900 0.112 0.000 1.227 648 G CA -0.249 44.914 45.100 0.105 0.000 0.835 648 G HN 0.766 nan 8.290 nan 0.000 0.556 649 N N -0.366 118.398 118.700 0.106 0.000 2.466 649 N HA 0.052 4.789 4.740 -0.004 0.000 0.272 649 N C -0.402 175.137 175.510 0.048 0.000 1.455 649 N CA -0.436 52.664 53.050 0.084 0.000 0.875 649 N CB 0.722 39.261 38.487 0.086 0.000 1.372 649 N HN 0.571 nan 8.380 nan 0.000 0.492 650 E N 1.480 121.707 120.200 0.045 0.000 2.257 650 E HA 0.211 4.559 4.350 -0.004 0.000 0.278 650 E C -2.119 174.447 176.600 -0.056 0.000 1.049 650 E CA -1.895 54.505 56.400 -0.001 0.000 0.876 650 E CB 0.834 30.553 29.700 0.032 0.000 1.035 650 E HN 0.129 nan 8.360 nan 0.000 0.419 651 P HA 0.059 nan 4.420 nan 0.000 0.225 651 P C -1.051 176.123 177.300 -0.211 0.000 1.768 651 P CA -0.013 62.884 63.100 -0.339 0.000 0.943 651 P CB 0.100 31.345 31.700 -0.759 0.000 1.936 652 S N 0.836 116.472 115.700 -0.106 0.000 2.540 652 S HA 0.383 4.851 4.470 -0.004 0.000 0.275 652 S C 0.527 175.115 174.600 -0.021 0.000 1.123 652 S CA -0.704 57.463 58.200 -0.055 0.000 0.907 652 S CB 1.057 64.243 63.200 -0.023 0.000 1.081 652 S HN 0.071 nan 8.310 nan 0.000 0.476 653 L N 3.156 124.377 121.223 -0.002 0.000 2.612 653 L HA 0.313 4.650 4.340 -0.004 0.000 0.230 653 L C 1.393 178.398 176.870 0.225 0.000 1.140 653 L CA -0.038 54.855 54.840 0.088 0.000 0.896 653 L CB -0.549 41.527 42.059 0.027 0.000 1.065 653 L HN 0.737 nan 8.230 nan 0.000 0.447 654 G N 0.311 109.179 108.800 0.113 0.000 2.370 654 G HA2 0.362 4.320 3.960 -0.004 0.000 0.272 654 G HA3 0.362 4.320 3.960 -0.004 0.000 0.272 654 G C -0.131 174.729 174.900 -0.066 0.000 1.208 654 G CA -0.298 44.810 45.100 0.013 0.000 0.856 654 G HN -0.084 nan 8.290 nan 0.000 0.500 655 V N 2.977 122.710 119.914 -0.300 0.000 2.364 655 V HA 0.381 4.498 4.120 -0.004 0.000 0.252 655 V C 0.553 176.535 176.094 -0.187 0.000 1.075 655 V CA 0.308 62.326 62.300 -0.469 0.000 1.033 655 V CB -0.949 30.516 31.823 -0.597 0.000 1.116 655 V HN 0.987 nan 8.190 nan 0.000 0.488 656 S N 2.906 118.555 115.700 -0.085 0.000 2.688 656 S HA 0.464 4.931 4.470 -0.004 0.000 0.275 656 S C -0.766 173.839 174.600 0.007 0.000 1.175 656 S CA -0.955 57.225 58.200 -0.035 0.000 0.818 656 S CB 1.649 64.837 63.200 -0.021 0.000 1.157 656 S HN 0.558 nan 8.310 nan 0.000 0.482 657 Q N 1.201 121.008 119.800 0.012 0.000 2.271 657 Q HA 0.304 4.641 4.340 -0.004 0.000 0.273 657 Q C -2.376 173.665 176.000 0.068 0.000 1.051 657 Q CA -1.307 54.515 55.803 0.031 0.000 0.901 657 Q CB -0.074 28.681 28.738 0.028 0.000 1.174 657 Q HN 0.368 nan 8.270 nan 0.000 0.385 658 P HA 0.024 nan 4.420 nan 0.000 0.268 658 P C -0.642 176.805 177.300 0.244 0.000 1.204 658 P CA 0.182 63.362 63.100 0.134 0.000 0.768 658 P CB 0.619 32.396 31.700 0.128 0.000 0.842 659 R N 1.462 122.061 120.500 0.164 0.000 2.334 659 R HA 0.198 4.535 4.340 -0.004 0.000 0.216 659 R C 0.745 177.035 176.300 -0.018 0.000 0.905 659 R CA 0.097 56.247 56.100 0.084 0.000 1.064 659 R CB 0.390 30.670 30.300 -0.034 0.000 1.046 659 R HN 0.381 nan 8.270 nan 0.000 0.508 660 R N 0.308 120.899 120.500 0.152 0.000 2.651 660 R HA 0.615 4.953 4.340 -0.004 0.000 0.278 660 R C -1.974 174.481 176.300 0.257 0.000 1.010 660 R CA -0.400 55.774 56.100 0.123 0.000 0.896 660 R CB 2.003 32.308 30.300 0.008 0.000 1.211 660 R HN 0.079 nan 8.270 nan 0.000 0.456 661 A N 2.963 125.958 122.820 0.292 0.000 2.593 661 A HA 0.742 5.059 4.320 -0.004 0.000 0.290 661 A C -2.135 175.551 177.584 0.170 0.000 1.126 661 A CA -0.640 51.510 52.037 0.189 0.000 0.695 661 A CB 1.952 20.997 19.000 0.076 0.000 1.290 661 A HN 0.517 nan 8.150 nan 0.000 0.414 662 L N 0.370 121.704 121.223 0.186 0.000 2.464 662 L HA 0.754 5.091 4.340 -0.004 0.000 0.266 662 L C -1.734 175.304 176.870 0.279 0.000 0.965 662 L CA -0.332 54.649 54.840 0.235 0.000 0.833 662 L CB 1.716 43.897 42.059 0.203 0.000 1.296 662 L HN 0.769 nan 8.230 nan 0.000 0.405 663 L N 5.774 127.163 121.223 0.276 0.000 2.313 663 L HA 0.738 5.075 4.340 -0.004 0.000 0.283 663 L C -1.344 175.602 176.870 0.127 0.000 1.013 663 L CA -0.570 54.344 54.840 0.123 0.000 0.816 663 L CB 1.142 43.201 42.059 -0.000 0.000 1.236 663 L HN 0.748 nan 8.230 nan 0.000 0.419 664 F N 3.591 123.499 119.950 -0.069 0.000 2.599 664 F HA 0.845 5.369 4.527 -0.006 0.000 0.311 664 F C -1.590 174.162 175.800 -0.080 0.000 1.076 664 F CA -1.056 56.889 58.000 -0.092 0.000 0.937 664 F CB 1.500 40.445 39.000 -0.091 0.000 1.282 664 F HN 0.011 nan 8.300 nan 0.000 0.460 665 V N 3.974 123.946 119.914 0.096 0.000 2.577 665 V HA 0.580 4.698 4.120 -0.004 0.000 0.303 665 V C -0.189 175.979 176.094 0.122 0.000 1.042 665 V CA -0.725 61.582 62.300 0.012 0.000 0.872 665 V CB 1.543 33.337 31.823 -0.049 0.000 0.998 665 V HN 0.907 nan 8.190 nan 0.000 0.423 666 I N 2.705 123.365 120.570 0.150 0.000 2.740 666 I HA 0.809 4.976 4.170 -0.004 0.000 0.303 666 I C -1.173 175.043 176.117 0.165 0.000 1.044 666 I CA -0.994 60.455 61.300 0.248 0.000 1.064 666 I CB 2.231 40.476 38.000 0.409 0.000 1.249 666 I HN 0.391 nan 8.210 nan 0.000 0.433 667 L N 3.781 125.090 121.223 0.144 0.000 2.362 667 L HA 0.672 5.009 4.340 -0.004 0.000 0.271 667 L C -1.178 175.638 176.870 -0.090 0.000 1.002 667 L CA -0.570 54.273 54.840 0.004 0.000 0.818 667 L CB 2.110 44.133 42.059 -0.060 0.000 1.298 667 L HN 0.683 nan 8.230 nan 0.000 0.420 668 C N 2.352 121.569 119.300 -0.138 0.000 2.397 668 C HA 0.458 4.915 4.460 -0.004 0.000 0.325 668 C C -2.496 172.373 174.990 -0.203 0.000 1.201 668 C CA -1.367 57.462 59.018 -0.315 0.000 1.377 668 C CB 2.010 29.472 27.740 -0.463 0.000 2.038 668 C HN 0.441 nan 8.230 nan 0.000 0.457 669 P HA 0.301 nan 4.420 nan 0.000 0.282 669 P C -0.574 176.673 177.300 -0.088 0.000 1.262 669 P CA 0.336 63.412 63.100 -0.040 0.000 0.773 669 P CB 1.086 32.838 31.700 0.087 0.000 0.879 670 V N 1.015 120.909 119.914 -0.033 0.000 2.769 670 V HA 0.890 5.008 4.120 -0.004 0.000 0.312 670 V C 0.367 176.494 176.094 0.055 0.000 1.061 670 V CA -0.782 61.516 62.300 -0.004 0.000 0.931 670 V CB 1.622 33.481 31.823 0.059 0.000 1.010 670 V HN 0.614 nan 8.190 nan 0.000 0.433 671 G N 1.318 110.152 108.800 0.057 0.000 2.563 671 G HA2 0.619 4.576 3.960 -0.004 0.000 0.283 671 G HA3 0.619 4.576 3.960 -0.004 0.000 0.283 671 G C 0.191 175.149 174.900 0.096 0.000 1.309 671 G CA -0.429 44.709 45.100 0.063 0.000 1.022 671 G HN 1.666 nan 8.290 nan 0.000 0.501 672 A N -1.204 121.669 122.820 0.088 0.000 2.477 672 A HA 0.313 4.630 4.320 -0.004 0.000 0.246 672 A C 0.697 178.318 177.584 0.061 0.000 1.078 672 A CA -0.193 51.913 52.037 0.115 0.000 0.770 672 A CB 0.097 19.163 19.000 0.110 0.000 1.011 672 A HN 0.785 nan 8.150 nan 0.000 0.494 673 Y N 2.244 122.493 120.300 -0.084 0.000 2.242 673 Y HA 0.019 4.566 4.550 -0.005 0.000 0.291 673 Y C 0.126 175.774 175.900 -0.420 0.000 1.137 673 Y CA 1.478 59.387 58.100 -0.319 0.000 1.181 673 Y CB 0.038 38.192 38.460 -0.510 0.000 0.989 673 Y HN 0.553 nan 8.280 nan 0.000 0.527 674 F N 1.980 121.996 119.950 0.110 0.000 2.363 674 F HA 0.374 4.899 4.527 -0.004 0.000 0.366 674 F C -2.322 173.488 175.800 0.016 0.000 1.083 674 F CA -2.614 55.407 58.000 0.035 0.000 1.176 674 F CB 0.511 39.569 39.000 0.096 0.000 1.432 674 F HN -0.126 nan 8.300 nan 0.000 0.482 675 P HA 0.172 nan 4.420 nan 0.000 0.267 675 P C 0.858 178.200 177.300 0.070 0.000 1.209 675 P CA 0.820 63.962 63.100 0.069 0.000 0.763 675 P CB 0.904 32.615 31.700 0.019 0.000 0.816 676 G N 2.572 111.405 108.800 0.055 0.000 2.217 676 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.246 676 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.246 676 G C 0.897 175.819 174.900 0.037 0.000 0.990 676 G CA 0.218 45.339 45.100 0.035 0.000 0.627 676 G HN 1.059 nan 8.290 nan 0.000 0.522 677 G N -1.382 107.461 108.800 0.072 0.000 2.213 677 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.236 677 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.236 677 G C 0.429 175.340 174.900 0.017 0.000 0.991 677 G CA 0.647 45.783 45.100 0.061 0.000 0.629 677 G HN 1.803 nan 8.290 nan 0.000 0.517 678 S N 1.133 116.837 115.700 0.007 0.000 2.443 678 S HA 0.460 4.928 4.470 -0.004 0.000 0.284 678 S C 0.710 175.207 174.600 -0.171 0.000 1.206 678 S CA -0.155 58.008 58.200 -0.062 0.000 1.074 678 S CB 1.581 64.761 63.200 -0.033 0.000 0.963 678 S HN 0.731 nan 8.310 nan 0.000 0.501 679 V N 4.938 124.629 119.914 -0.372 0.000 2.521 679 V HA 0.272 4.390 4.120 -0.004 0.000 0.286 679 V C 0.850 176.650 176.094 -0.490 0.000 1.034 679 V CA -0.404 61.396 62.300 -0.833 0.000 1.045 679 V CB 0.163 31.573 31.823 -0.689 0.000 0.974 679 V HN 0.940 nan 8.190 nan 0.000 0.480 680 T N 4.454 118.755 114.554 -0.423 0.000 2.863 680 T HA 0.673 5.020 4.350 -0.004 0.000 0.285 680 T C -2.559 172.199 174.700 0.097 0.000 1.009 680 T CA -1.973 60.104 62.100 -0.039 0.000 0.989 680 T CB 2.485 71.420 68.868 0.112 0.000 1.004 680 T HN 0.523 nan 8.240 nan 0.000 0.455 681 P HA 0.529 nan 4.420 nan 0.000 0.280 681 P C -0.721 176.683 177.300 0.174 0.000 1.272 681 P CA -0.683 62.471 63.100 0.090 0.000 0.819 681 P CB 1.385 33.078 31.700 -0.011 0.000 1.122 682 V N -2.099 117.996 119.914 0.301 0.000 2.628 682 V HA 0.683 4.800 4.120 -0.004 0.000 0.306 682 V C -0.055 176.223 176.094 0.306 0.000 1.045 682 V CA -0.904 61.567 62.300 0.286 0.000 0.905 682 V CB 1.235 33.184 31.823 0.211 0.000 0.997 682 V HN 0.667 nan 8.190 nan 0.000 0.436 683 S N 4.775 120.606 115.700 0.218 0.000 2.508 683 S HA 0.836 5.304 4.470 -0.004 0.000 0.284 683 S C -0.568 174.045 174.600 0.023 0.000 1.192 683 S CA -0.766 57.455 58.200 0.034 0.000 1.070 683 S CB 1.091 64.302 63.200 0.018 0.000 1.004 683 S HN 0.782 nan 8.310 nan 0.000 0.493 684 L N 2.391 123.605 121.223 -0.015 0.000 2.346 684 L HA 0.594 4.931 4.340 -0.004 0.000 0.274 684 L C -0.833 176.018 176.870 -0.032 0.000 1.007 684 L CA -1.139 53.685 54.840 -0.026 0.000 0.818 684 L CB 1.682 43.724 42.059 -0.027 0.000 1.284 684 L HN 0.587 nan 8.230 nan 0.000 0.424 685 L N 2.701 123.890 121.223 -0.058 0.000 2.272 685 L HA 0.695 5.032 4.340 -0.004 0.000 0.289 685 L C -0.121 176.722 176.870 -0.045 0.000 1.032 685 L CA 0.022 54.840 54.840 -0.036 0.000 0.810 685 L CB 1.325 43.356 42.059 -0.048 0.000 1.205 685 L HN 0.696 nan 8.230 nan 0.000 0.422 686 A N 4.340 127.183 122.820 0.038 0.000 2.508 686 A HA 0.506 4.823 4.320 -0.004 0.000 0.336 686 A C -0.985 176.680 177.584 0.135 0.000 1.360 686 A CA -0.518 51.564 52.037 0.075 0.000 0.841 686 A CB -0.016 19.048 19.000 0.108 0.000 1.136 686 A HN 0.652 nan 8.150 nan 0.000 0.489 687 D N 4.254 124.701 120.400 0.079 0.000 2.505 687 D HA 0.328 4.966 4.640 -0.004 0.000 0.250 687 D C -1.876 174.413 176.300 -0.018 0.000 1.164 687 D CA -1.499 52.523 54.000 0.037 0.000 0.870 687 D CB 2.318 43.188 40.800 0.117 0.000 1.160 687 D HN 0.248 nan 8.370 nan 0.000 0.549 688 P HA -0.054 nan 4.420 nan 0.000 0.231 688 P C 0.961 178.215 177.300 -0.076 0.000 1.158 688 P CA 0.273 63.302 63.100 -0.119 0.000 0.763 688 P CB 0.355 31.890 31.700 -0.275 0.000 0.805 689 A N -0.454 122.203 122.820 -0.273 0.000 2.015 689 A HA -0.016 4.301 4.320 -0.004 0.000 0.219 689 A C 0.869 178.214 177.584 -0.399 0.000 1.163 689 A CA 0.614 52.385 52.037 -0.443 0.000 0.646 689 A CB -1.003 17.531 19.000 -0.777 0.000 0.806 689 A HN 0.179 nan 8.150 nan 0.000 0.448 690 F N 0.433 120.477 119.950 0.157 0.000 2.427 690 F HA 0.542 5.066 4.527 -0.005 0.000 0.346 690 F C -0.164 175.890 175.800 0.424 0.000 1.120 690 F CA -0.970 57.191 58.000 0.269 0.000 1.033 690 F CB 1.272 40.421 39.000 0.248 0.000 1.126 690 F HN -0.107 nan 8.300 nan 0.000 0.462 691 I N 3.765 124.661 120.570 0.543 0.000 2.406 691 I HA 0.322 4.490 4.170 -0.004 0.000 0.290 691 I C 0.874 177.112 176.117 0.202 0.000 0.999 691 I CA -0.533 61.041 61.300 0.457 0.000 1.124 691 I CB 1.778 40.060 38.000 0.470 0.000 1.289 691 I HN 0.767 nan 8.210 nan 0.000 0.441 692 R N 3.921 124.360 120.500 -0.102 0.000 2.075 692 R HA 0.268 4.605 4.340 -0.004 0.000 0.226 692 R C 0.417 176.539 176.300 -0.297 0.000 1.114 692 R CA 1.006 56.724 56.100 -0.636 0.000 0.972 692 R CB 0.535 30.113 30.300 -1.203 0.000 0.869 692 R HN 0.798 nan 8.270 nan 0.000 0.437 693 A N -1.201 121.547 122.820 -0.120 0.000 2.602 693 A HA 0.464 4.782 4.320 -0.004 0.000 0.290 693 A C -2.056 175.589 177.584 0.101 0.000 1.114 693 A CA -0.722 51.283 52.037 -0.052 0.000 0.683 693 A CB 1.060 19.950 19.000 -0.184 0.000 1.281 693 A HN 0.300 nan 8.150 nan 0.000 0.416 694 W N 0.912 122.132 121.300 -0.132 0.000 2.950 694 W HA 0.531 5.189 4.660 -0.003 0.000 0.340 694 W C -1.335 175.115 176.519 -0.116 0.000 1.139 694 W CA -0.499 56.822 57.345 -0.040 0.000 1.188 694 W CB 1.922 31.448 29.460 0.111 0.000 1.426 694 W HN 0.579 nan 8.180 nan 0.000 0.531 695 V N 3.968 123.799 119.914 -0.139 0.000 2.485 695 V HA 0.289 4.407 4.120 -0.004 0.000 0.287 695 V C 1.012 177.198 176.094 0.153 0.000 1.022 695 V CA 2.302 64.564 62.300 -0.064 0.000 1.067 695 V CB 0.326 32.096 31.823 -0.089 0.000 0.967 695 V HN 0.969 nan 8.190 nan 0.000 0.479 696 G N 3.648 112.512 108.800 0.106 0.000 2.179 696 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.220 696 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.220 696 G C 0.447 175.426 174.900 0.132 0.000 0.990 696 G CA -0.001 45.176 45.100 0.130 0.000 0.646 696 G HN 1.211 nan 8.290 nan 0.000 0.517 697 G N -0.850 108.031 108.800 0.135 0.000 2.695 697 G HA2 0.657 4.614 3.960 -0.004 0.000 0.213 697 G HA3 0.657 4.614 3.960 -0.004 0.000 0.213 697 G C 1.010 175.979 174.900 0.114 0.000 1.406 697 G CA 0.999 46.168 45.100 0.115 0.000 1.049 697 G HN 1.318 nan 8.290 nan 0.000 0.573 698 V N -2.552 117.423 119.914 0.103 0.000 3.078 698 V HA 0.455 4.572 4.120 -0.004 0.000 0.344 698 V C 1.707 177.881 176.094 0.135 0.000 1.409 698 V CA 0.572 62.991 62.300 0.199 0.000 1.146 698 V CB 0.271 32.173 31.823 0.132 0.000 1.126 698 V HN 0.767 nan 8.190 nan 0.000 0.513 699 G N 2.579 111.372 108.800 -0.011 0.000 2.471 699 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.219 699 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.219 699 G C 1.033 175.846 174.900 -0.145 0.000 1.125 699 G CA 1.031 46.062 45.100 -0.115 0.000 0.775 699 G HN 0.870 nan 8.290 nan 0.000 0.548 700 N N -1.690 116.883 118.700 -0.211 0.000 2.383 700 N HA 0.159 4.897 4.740 -0.004 0.000 0.192 700 N C -0.503 174.680 175.510 -0.546 0.000 1.141 700 N CA -0.218 52.597 53.050 -0.391 0.000 0.851 700 N CB -0.042 38.156 38.487 -0.482 0.000 0.976 700 N HN 0.329 nan 8.380 nan 0.000 0.465 701 Y N 0.155 120.414 120.300 -0.068 0.000 2.485 701 Y HA 0.351 4.900 4.550 -0.003 0.000 0.345 701 Y C 0.080 175.949 175.900 -0.052 0.000 0.998 701 Y CA -1.312 56.751 58.100 -0.062 0.000 1.059 701 Y CB 1.630 40.061 38.460 -0.048 0.000 1.234 701 Y HN -0.200 nan 8.280 nan 0.000 0.461 702 K N 3.564 123.991 120.400 0.044 0.000 2.307 702 K HA 0.344 4.662 4.320 -0.004 0.000 0.240 702 K C -1.269 175.271 176.600 -0.099 0.000 1.214 702 K CA 0.028 56.235 56.287 -0.132 0.000 1.149 702 K CB -0.431 31.776 32.500 -0.487 0.000 1.668 702 K HN 0.544 nan 8.250 nan 0.000 0.314 703 L N 0.326 121.665 121.223 0.193 0.000 2.322 703 L HA 0.289 4.626 4.340 -0.004 0.000 0.279 703 L C 1.738 178.907 176.870 0.499 0.000 1.036 703 L CA -0.662 54.328 54.840 0.251 0.000 0.807 703 L CB 1.574 43.724 42.059 0.152 0.000 1.226 703 L HN 0.512 nan 8.230 nan 0.000 0.433 704 G N 1.852 110.950 108.800 0.497 0.000 2.469 704 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.220 704 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.220 704 G C 1.384 176.506 174.900 0.370 0.000 1.136 704 G CA 0.955 46.355 45.100 0.501 0.000 0.759 704 G HN 0.924 nan 8.290 nan 0.000 0.562 705 G N 0.495 109.425 108.800 0.216 0.000 2.479 705 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.220 705 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.220 705 G C 1.582 176.489 174.900 0.012 0.000 1.115 705 G CA 1.062 46.226 45.100 0.107 0.000 0.757 705 G HN 0.604 nan 8.290 nan 0.000 0.560 706 N N -1.214 117.435 118.700 -0.085 0.000 2.446 706 N HA 0.041 4.778 4.740 -0.004 0.000 0.179 706 N C 1.378 176.497 175.510 -0.652 0.000 1.054 706 N CA 0.446 53.245 53.050 -0.418 0.000 0.905 706 N CB -0.012 38.096 38.487 -0.631 0.000 0.973 706 N HN 0.474 nan 8.380 nan 0.000 0.448 707 Y N -0.193 120.155 120.300 0.080 0.000 2.441 707 Y HA 0.269 4.817 4.550 -0.005 0.000 0.288 707 Y C 2.544 178.485 175.900 0.067 0.000 1.118 707 Y CA 0.202 58.352 58.100 0.082 0.000 1.215 707 Y CB -0.602 37.934 38.460 0.128 0.000 1.118 707 Y HN -0.043 nan 8.280 nan 0.000 0.547 708 G N 1.564 110.462 108.800 0.163 0.000 2.476 708 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.218 708 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.218 708 G C -0.653 174.296 174.900 0.082 0.000 1.164 708 G CA 1.024 46.190 45.100 0.110 0.000 0.768 708 G HN 0.296 nan 8.290 nan 0.000 0.560 709 P HA -0.014 nan 4.420 nan 0.000 0.225 709 P C 2.059 179.421 177.300 0.103 0.000 1.148 709 P CA 1.715 64.852 63.100 0.061 0.000 0.779 709 P CB -0.113 31.604 31.700 0.029 0.000 0.780 710 T N -4.484 110.144 114.554 0.124 0.000 3.055 710 T HA -0.025 4.322 4.350 -0.004 0.000 0.265 710 T C 1.712 176.521 174.700 0.181 0.000 1.111 710 T CA 0.448 62.701 62.100 0.255 0.000 1.118 710 T CB -1.201 67.864 68.868 0.327 0.000 0.909 710 T HN -0.139 nan 8.240 nan 0.000 0.501 711 V N 1.506 121.492 119.914 0.119 0.000 2.287 711 V HA -0.113 4.004 4.120 -0.004 0.000 0.248 711 V C 2.576 178.684 176.094 0.025 0.000 1.053 711 V CA 1.783 64.128 62.300 0.074 0.000 1.027 711 V CB -0.910 30.952 31.823 0.065 0.000 0.646 711 V HN 0.429 nan 8.190 nan 0.000 0.447 712 L N -0.109 121.119 121.223 0.008 0.000 2.093 712 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 712 L C 2.293 179.074 176.870 -0.148 0.000 1.085 712 L CA 1.720 56.534 54.840 -0.043 0.000 0.755 712 L CB -0.391 41.656 42.059 -0.021 0.000 0.904 712 L HN 0.158 nan 8.230 nan 0.000 0.435 713 V N -0.709 119.086 119.914 -0.198 0.000 2.358 713 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 713 V C 2.505 178.417 176.094 -0.304 0.000 1.047 713 V CA 1.618 63.648 62.300 -0.451 0.000 1.035 713 V CB -0.755 30.835 31.823 -0.389 0.000 0.658 713 V HN 0.533 nan 8.190 nan 0.000 0.452 714 Q N 0.472 120.196 119.800 -0.128 0.000 2.119 714 Q HA -0.204 4.133 4.340 -0.004 0.000 0.201 714 Q C 2.179 178.133 176.000 -0.075 0.000 0.972 714 Q CA 1.769 57.523 55.803 -0.080 0.000 0.847 714 Q CB -0.394 28.352 28.738 0.012 0.000 0.903 714 Q HN 0.680 nan 8.270 nan 0.000 0.433 715 Q N -0.483 119.276 119.800 -0.068 0.000 2.167 715 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 715 Q C 1.750 177.711 176.000 -0.064 0.000 0.970 715 Q CA 1.386 57.159 55.803 -0.049 0.000 0.855 715 Q CB 0.001 28.719 28.738 -0.034 0.000 0.911 715 Q HN 0.363 nan 8.270 nan 0.000 0.438 716 E N 0.619 120.751 120.200 -0.114 0.000 2.152 716 E HA -0.099 4.248 4.350 -0.004 0.000 0.192 716 E C 1.631 178.183 176.600 -0.081 0.000 0.983 716 E CA 1.135 57.473 56.400 -0.104 0.000 0.818 716 E CB -0.073 29.515 29.700 -0.186 0.000 0.758 716 E HN 0.332 nan 8.360 nan 0.000 0.467 717 A N 0.164 122.918 122.820 -0.110 0.000 1.929 717 A HA -0.050 4.267 4.320 -0.004 0.000 0.216 717 A C 2.190 179.749 177.584 -0.041 0.000 1.176 717 A CA 1.005 52.993 52.037 -0.081 0.000 0.628 717 A CB -0.524 18.406 19.000 -0.116 0.000 0.816 717 A HN 0.320 nan 8.150 nan 0.000 0.444 718 L N -0.865 120.336 121.223 -0.036 0.000 2.156 718 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 718 L C 2.558 179.423 176.870 -0.008 0.000 1.095 718 L CA 1.558 56.389 54.840 -0.015 0.000 0.770 718 L CB -0.311 41.740 42.059 -0.012 0.000 0.914 718 L HN 0.403 nan 8.230 nan 0.000 0.439 719 K N -0.171 120.222 120.400 -0.012 0.000 2.217 719 K HA -0.094 4.224 4.320 -0.004 0.000 0.202 719 K C 1.984 178.585 176.600 0.003 0.000 1.051 719 K CA 0.659 56.945 56.287 -0.003 0.000 0.952 719 K CB 0.227 32.725 32.500 -0.003 0.000 0.736 719 K HN 0.046 nan 8.250 nan 0.000 0.453 720 R N -0.486 120.014 120.500 0.001 0.000 2.310 720 R HA 0.041 4.378 4.340 -0.004 0.000 0.202 720 R C 0.682 176.988 176.300 0.010 0.000 0.933 720 R CA 0.800 56.904 56.100 0.007 0.000 1.054 720 R CB 0.474 30.779 30.300 0.008 0.000 0.985 720 R HN 0.515 nan 8.270 nan 0.000 0.489 721 G N 0.336 109.141 108.800 0.010 0.000 2.157 721 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.248 721 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.248 721 G C 0.278 175.192 174.900 0.023 0.000 0.979 721 G CA 0.190 45.300 45.100 0.018 0.000 0.650 721 G HN 0.339 nan 8.290 nan 0.000 0.529 722 C N -0.287 119.021 119.300 0.012 0.000 2.351 722 C HA 0.684 5.141 4.460 -0.004 0.000 0.359 722 C C 1.759 176.760 174.990 0.019 0.000 1.193 722 C CA -0.177 58.850 59.018 0.015 0.000 2.270 722 C CB 1.590 29.326 27.740 -0.006 0.000 2.369 722 C HN 0.542 nan 8.230 nan 0.000 0.553 723 E N -0.370 119.853 120.200 0.038 0.000 2.102 723 E HA 0.018 4.365 4.350 -0.004 0.000 0.190 723 E C 0.491 177.105 176.600 0.023 0.000 0.971 723 E CA 1.055 57.481 56.400 0.042 0.000 0.821 723 E CB 0.208 29.955 29.700 0.079 0.000 0.777 723 E HN 0.644 nan 8.360 nan 0.000 0.460 724 Q N -1.092 118.715 119.800 0.012 0.000 2.683 724 Q HA 0.509 4.846 4.340 -0.004 0.000 0.302 724 Q C -1.606 174.337 176.000 -0.096 0.000 1.042 724 Q CA -0.881 54.911 55.803 -0.018 0.000 0.773 724 Q CB 2.887 31.643 28.738 0.029 0.000 1.508 724 Q HN 0.031 nan 8.270 nan 0.000 0.459 725 V N 1.607 121.407 119.914 -0.190 0.000 2.459 725 V HA 0.485 4.602 4.120 -0.004 0.000 0.295 725 V C -1.419 174.419 176.094 -0.427 0.000 1.029 725 V CA -0.709 61.345 62.300 -0.410 0.000 0.874 725 V CB 1.348 32.697 31.823 -0.791 0.000 0.985 725 V HN 0.584 nan 8.190 nan 0.000 0.438 726 L N 8.283 129.322 121.223 -0.307 0.000 2.261 726 L HA 0.547 4.885 4.340 -0.004 0.000 0.289 726 L C -0.835 175.934 176.870 -0.169 0.000 1.059 726 L CA -0.185 54.559 54.840 -0.159 0.000 0.816 726 L CB 0.654 42.667 42.059 -0.077 0.000 1.191 726 L HN 0.758 nan 8.230 nan 0.000 0.431 727 W N 6.887 128.215 121.300 0.046 0.000 2.437 727 W HA 0.414 5.072 4.660 -0.004 0.000 0.312 727 W C -0.401 176.156 176.519 0.064 0.000 1.242 727 W CA -0.431 56.954 57.345 0.067 0.000 1.340 727 W CB 0.333 29.827 29.460 0.057 0.000 1.327 727 W HN 0.338 nan 8.180 nan 0.000 0.476 728 L N 4.160 125.563 121.223 0.299 0.000 2.325 728 L HA 0.471 4.808 4.340 -0.004 0.000 0.279 728 L C -0.615 176.429 176.870 0.290 0.000 1.054 728 L CA -1.271 53.690 54.840 0.203 0.000 0.804 728 L CB 0.764 42.850 42.059 0.045 0.000 1.200 728 L HN 0.313 nan 8.230 nan 0.000 0.436 729 Y N 1.377 121.732 120.300 0.091 0.000 2.477 729 Y HA 0.659 5.206 4.550 -0.005 0.000 0.347 729 Y C 0.315 176.217 175.900 0.003 0.000 0.981 729 Y CA -0.068 58.050 58.100 0.030 0.000 1.033 729 Y CB 1.958 40.390 38.460 -0.046 0.000 1.245 729 Y HN 0.767 nan 8.280 nan 0.000 0.455 730 G N 5.793 114.051 108.800 -0.903 0.000 2.829 730 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.628 730 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.628 730 G C -2.150 172.634 174.900 -0.193 0.000 1.412 730 G CA -0.504 44.165 45.100 -0.719 0.000 0.864 730 G HN 0.575 nan 8.290 nan 0.000 0.544 731 P HA 0.013 nan 4.420 nan 0.000 0.226 731 P C 0.892 178.081 177.300 -0.185 0.000 1.153 731 P CA 1.781 64.825 63.100 -0.094 0.000 0.777 731 P CB -0.002 31.647 31.700 -0.085 0.000 0.794 732 D N -1.843 118.476 120.400 -0.134 0.000 2.339 732 D HA -0.107 4.530 4.640 -0.004 0.000 0.217 732 D C -0.023 176.267 176.300 -0.018 0.000 1.050 732 D CA -0.376 53.554 54.000 -0.117 0.000 0.856 732 D CB -1.561 39.202 40.800 -0.062 0.000 0.922 732 D HN 0.321 nan 8.370 nan 0.000 0.518 733 H N 0.349 119.416 119.070 -0.006 0.000 2.680 733 H HA -0.152 4.401 4.556 -0.004 0.000 0.328 733 H C -0.563 174.773 175.328 0.013 0.000 1.139 733 H CA -0.053 56.011 56.048 0.027 0.000 1.124 733 H CB -1.767 28.043 29.762 0.080 0.000 1.584 733 H HN 0.372 nan 8.280 nan 0.000 0.410 734 Q N 1.389 121.271 119.800 0.137 0.000 2.313 734 Q HA 0.237 4.575 4.340 -0.004 0.000 0.266 734 Q C -0.024 176.033 176.000 0.095 0.000 0.989 734 Q CA -0.553 55.311 55.803 0.101 0.000 0.890 734 Q CB 0.981 29.793 28.738 0.122 0.000 1.200 734 Q HN 0.220 nan 8.270 nan 0.000 0.396 735 L N 2.759 124.001 121.223 0.033 0.000 2.361 735 L HA 0.058 4.395 4.340 -0.004 0.000 0.278 735 L C 1.330 178.205 176.870 0.008 0.000 1.113 735 L CA 0.648 55.493 54.840 0.009 0.000 0.849 735 L CB 0.787 42.812 42.059 -0.058 0.000 1.155 735 L HN 0.863 nan 8.230 nan 0.000 0.452 736 T N -0.936 113.653 114.554 0.059 0.000 3.151 736 T HA 0.331 4.679 4.350 -0.004 0.000 0.239 736 T C 0.466 175.179 174.700 0.022 0.000 0.979 736 T CA -0.191 61.922 62.100 0.022 0.000 1.194 736 T CB 0.432 69.318 68.868 0.029 0.000 0.982 736 T HN 0.370 nan 8.240 nan 0.000 0.428 737 E N 0.321 120.604 120.200 0.138 0.000 2.393 737 E HA 0.613 4.960 4.350 -0.004 0.000 0.273 737 E C -1.690 175.064 176.600 0.257 0.000 0.918 737 E CA -0.799 55.705 56.400 0.174 0.000 0.773 737 E CB 2.955 32.769 29.700 0.191 0.000 1.275 737 E HN 0.112 nan 8.360 nan 0.000 0.451 738 V N 2.060 122.092 119.914 0.197 0.000 2.284 738 V HA 0.421 4.538 4.120 -0.004 0.000 0.274 738 V C 0.914 177.129 176.094 0.202 0.000 1.023 738 V CA 0.597 62.986 62.300 0.148 0.000 0.808 738 V CB 0.206 32.089 31.823 0.100 0.000 1.035 738 V HN 0.979 nan 8.190 nan 0.000 0.445 739 G N 5.383 114.341 108.800 0.263 0.000 2.620 739 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.315 739 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.315 739 G C 0.783 175.927 174.900 0.407 0.000 1.179 739 G CA 0.790 46.092 45.100 0.336 0.000 0.971 739 G HN 1.300 nan 8.290 nan 0.000 0.544 740 T N -1.626 113.081 114.554 0.256 0.000 3.269 740 T HA 0.727 5.074 4.350 -0.004 0.000 0.269 740 T C 0.393 175.180 174.700 0.144 0.000 0.993 740 T CA 0.361 62.601 62.100 0.234 0.000 0.909 740 T CB -0.120 68.886 68.868 0.229 0.000 1.115 740 T HN 0.554 nan 8.240 nan 0.000 0.543 741 M N 1.379 121.059 119.600 0.133 0.000 2.591 741 M HA 0.473 4.950 4.480 -0.004 0.000 0.306 741 M C -0.546 175.809 176.300 0.093 0.000 1.190 741 M CA -0.934 54.422 55.300 0.093 0.000 0.889 741 M CB 1.927 34.574 32.600 0.079 0.000 1.728 741 M HN -0.017 nan 8.290 nan 0.000 0.458 742 N N 1.426 120.175 118.700 0.081 0.000 2.513 742 N HA 0.456 5.194 4.740 -0.004 0.000 0.274 742 N C -1.234 174.302 175.510 0.043 0.000 1.189 742 N CA -0.148 52.921 53.050 0.031 0.000 0.975 742 N CB 1.657 40.155 38.487 0.019 0.000 1.157 742 N HN 0.605 nan 8.380 nan 0.000 0.465 743 I N 1.169 121.680 120.570 -0.100 0.000 2.460 743 I HA 0.428 4.596 4.170 -0.004 0.000 0.298 743 I C -1.239 174.646 176.117 -0.386 0.000 0.989 743 I CA -0.593 60.627 61.300 -0.133 0.000 1.173 743 I CB 0.623 38.553 38.000 -0.117 0.000 1.338 743 I HN 0.261 nan 8.210 nan 0.000 0.456 744 F N 5.441 125.080 119.950 -0.518 0.000 2.576 744 F HA 0.620 5.145 4.527 -0.004 0.000 0.313 744 F C -0.629 174.752 175.800 -0.699 0.000 1.078 744 F CA -0.631 56.938 58.000 -0.717 0.000 0.921 744 F CB 2.185 40.406 39.000 -1.300 0.000 1.232 744 F HN -0.013 nan 8.300 nan 0.000 0.459 745 V N 2.678 122.371 119.914 -0.368 0.000 2.577 745 V HA 0.297 4.415 4.120 -0.004 0.000 0.303 745 V C -1.628 174.344 176.094 -0.204 0.000 1.042 745 V CA -0.967 61.089 62.300 -0.406 0.000 0.872 745 V CB 1.916 33.217 31.823 -0.870 0.000 0.998 745 V HN 0.553 nan 8.190 nan 0.000 0.423 746 Y N 7.009 127.241 120.300 -0.112 0.000 2.356 746 Y HA 0.761 5.309 4.550 -0.004 0.000 0.334 746 Y C -0.953 175.030 175.900 0.137 0.000 0.958 746 Y CA -1.543 56.579 58.100 0.037 0.000 1.196 746 Y CB 1.127 39.663 38.460 0.128 0.000 1.137 746 Y HN 0.787 nan 8.280 nan 0.000 0.485 747 W N 2.616 123.879 121.300 -0.061 0.000 2.961 747 W HA 0.640 5.297 4.660 -0.004 0.000 0.368 747 W C -1.887 174.567 176.519 -0.108 0.000 1.213 747 W CA -1.729 55.546 57.345 -0.116 0.000 1.173 747 W CB 0.222 29.683 29.460 0.001 0.000 1.487 747 W HN 0.265 nan 8.180 nan 0.000 0.585 748 T N 2.348 116.936 114.554 0.057 0.000 2.753 748 T HA 0.223 4.570 4.350 -0.004 0.000 0.297 748 T C -0.316 174.226 174.700 -0.264 0.000 0.981 748 T CA 0.059 62.119 62.100 -0.067 0.000 0.956 748 T CB 0.024 68.850 68.868 -0.070 0.000 0.936 748 T HN 0.457 nan 8.240 nan 0.000 0.463 749 H N 2.288 121.107 119.070 -0.418 0.000 2.703 749 H HA 0.121 4.674 4.556 -0.004 0.000 0.377 749 H C 1.544 176.636 175.328 -0.393 0.000 1.392 749 H CA -0.241 55.444 56.048 -0.605 0.000 1.458 749 H CB 0.770 30.339 29.762 -0.321 0.000 1.529 749 H HN 0.580 nan 8.280 nan 0.000 0.619 750 E N 0.301 119.914 120.200 -0.977 0.000 2.267 750 E HA -0.165 4.182 4.350 -0.004 0.000 0.197 750 E C 0.848 177.220 176.600 -0.382 0.000 0.998 750 E CA 1.385 57.401 56.400 -0.641 0.000 0.830 750 E CB 0.021 29.304 29.700 -0.694 0.000 0.751 750 E HN 0.668 nan 8.360 nan 0.000 0.491 751 D N -0.812 119.395 120.400 -0.322 0.000 2.350 751 D HA 0.047 4.685 4.640 -0.004 0.000 0.213 751 D C 1.346 177.601 176.300 -0.075 0.000 1.031 751 D CA 0.757 54.677 54.000 -0.133 0.000 0.861 751 D CB 0.198 40.971 40.800 -0.045 0.000 0.926 751 D HN 0.180 nan 8.370 nan 0.000 0.520 752 G N -0.528 108.219 108.800 -0.088 0.000 2.175 752 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.244 752 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.244 752 G C 0.014 174.910 174.900 -0.006 0.000 0.982 752 G CA 0.155 45.225 45.100 -0.051 0.000 0.641 752 G HN 0.374 nan 8.290 nan 0.000 0.527 753 V N 1.645 121.576 119.914 0.029 0.000 2.439 753 V HA 0.625 4.742 4.120 -0.004 0.000 0.282 753 V C 0.752 176.906 176.094 0.100 0.000 1.039 753 V CA -0.835 61.511 62.300 0.077 0.000 0.913 753 V CB 1.633 33.520 31.823 0.106 0.000 0.983 753 V HN 0.433 nan 8.190 nan 0.000 0.460 754 L N 6.195 127.485 121.223 0.111 0.000 2.410 754 L HA 0.393 4.731 4.340 -0.004 0.000 0.273 754 L C 0.203 177.222 176.870 0.248 0.000 1.144 754 L CA 0.702 55.610 54.840 0.114 0.000 0.863 754 L CB -0.018 42.090 42.059 0.082 0.000 1.140 754 L HN 0.940 nan 8.230 nan 0.000 0.463 755 E N 3.994 124.366 120.200 0.287 0.000 2.433 755 E HA 0.555 4.902 4.350 -0.004 0.000 0.278 755 E C -1.751 175.135 176.600 0.478 0.000 0.976 755 E CA -1.102 55.548 56.400 0.416 0.000 0.793 755 E CB 1.551 31.459 29.700 0.345 0.000 1.311 755 E HN 0.418 nan 8.360 nan 0.000 0.460 756 L N 2.088 123.602 121.223 0.484 0.000 2.305 756 L HA 0.614 4.951 4.340 -0.004 0.000 0.284 756 L C -1.520 175.524 176.870 0.289 0.000 1.013 756 L CA -0.777 54.315 54.840 0.420 0.000 0.819 756 L CB 1.561 43.940 42.059 0.534 0.000 1.227 756 L HN 0.552 nan 8.230 nan 0.000 0.417 757 V N 4.770 124.745 119.914 0.102 0.000 2.680 757 V HA 0.796 4.914 4.120 -0.004 0.000 0.309 757 V C -0.674 175.267 176.094 -0.255 0.000 1.052 757 V CA 0.017 62.295 62.300 -0.037 0.000 0.908 757 V CB 2.355 34.169 31.823 -0.015 0.000 1.001 757 V HN 0.928 nan 8.190 nan 0.000 0.431 758 T N 6.597 120.944 114.554 -0.343 0.000 2.909 758 T HA 0.626 4.973 4.350 -0.004 0.000 0.299 758 T C -3.011 171.471 174.700 -0.363 0.000 1.073 758 T CA -1.592 60.143 62.100 -0.609 0.000 0.999 758 T CB 2.243 70.394 68.868 -1.196 0.000 1.098 758 T HN 0.548 nan 8.240 nan 0.000 0.477 759 P HA 0.229 nan 4.420 nan 0.000 0.266 759 P C -2.442 174.749 177.300 -0.183 0.000 1.195 759 P CA -0.846 62.133 63.100 -0.202 0.000 0.768 759 P CB 0.084 31.678 31.700 -0.177 0.000 0.838 760 P HA 0.137 nan 4.420 nan 0.000 0.276 760 P C -0.321 176.906 177.300 -0.122 0.000 1.252 760 P CA -0.299 62.734 63.100 -0.112 0.000 0.802 760 P CB 0.747 32.401 31.700 -0.077 0.000 1.035 761 L N 2.475 123.629 121.223 -0.116 0.000 2.376 761 L HA 0.023 4.360 4.340 -0.004 0.000 0.250 761 L C 1.379 178.177 176.870 -0.121 0.000 1.335 761 L CA -0.023 54.740 54.840 -0.129 0.000 1.214 761 L CB -1.072 40.915 42.059 -0.120 0.000 1.395 761 L HN 0.363 nan 8.230 nan 0.000 0.424 762 N N -0.002 118.621 118.700 -0.128 0.000 2.280 762 N HA 0.134 4.871 4.740 -0.004 0.000 0.192 762 N C 1.026 176.452 175.510 -0.139 0.000 1.109 762 N CA 0.621 53.602 53.050 -0.115 0.000 0.855 762 N CB 0.900 39.328 38.487 -0.098 0.000 0.974 762 N HN 0.408 nan 8.380 nan 0.000 0.482 763 G N -0.356 108.340 108.800 -0.173 0.000 2.428 763 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.199 763 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.199 763 G C 0.632 175.395 174.900 -0.229 0.000 1.005 763 G CA 0.146 45.136 45.100 -0.183 0.000 0.671 763 G HN 0.695 nan 8.290 nan 0.000 0.485 764 V N -0.492 119.245 119.914 -0.296 0.000 3.647 764 V HA 0.565 4.682 4.120 -0.004 0.000 0.279 764 V C 0.671 176.606 176.094 -0.264 0.000 1.314 764 V CA -0.241 61.850 62.300 -0.349 0.000 1.125 764 V CB 0.004 31.456 31.823 -0.619 0.000 0.907 764 V HN 0.296 nan 8.190 nan 0.000 0.434 765 I N 2.253 122.688 120.570 -0.224 0.000 2.377 765 I HA 0.417 4.584 4.170 -0.004 0.000 0.293 765 I C -0.259 175.751 176.117 -0.178 0.000 0.987 765 I CA -1.001 60.189 61.300 -0.182 0.000 1.185 765 I CB 1.641 39.539 38.000 -0.170 0.000 1.341 765 I HN 0.074 nan 8.210 nan 0.000 0.455 766 L N 8.850 129.988 121.223 -0.141 0.000 2.319 766 L HA 0.364 4.702 4.340 -0.004 0.000 0.280 766 L C -2.142 174.660 176.870 -0.115 0.000 1.099 766 L CA -1.426 53.339 54.840 -0.126 0.000 0.828 766 L CB 0.952 42.976 42.059 -0.058 0.000 1.150 766 L HN 0.265 nan 8.230 nan 0.000 0.442 767 P HA 0.109 nan 4.420 nan 0.000 0.256 767 P C 0.144 177.397 177.300 -0.079 0.000 1.688 767 P CA -0.148 62.885 63.100 -0.113 0.000 1.162 767 P CB 0.098 31.719 31.700 -0.131 0.000 1.870 768 G N 1.784 110.553 108.800 -0.052 0.000 2.441 768 G HA2 0.127 4.085 3.960 -0.004 0.000 0.243 768 G HA3 0.127 4.085 3.960 -0.004 0.000 0.243 768 G C 1.235 176.118 174.900 -0.029 0.000 1.281 768 G CA -0.507 44.580 45.100 -0.022 0.000 0.854 768 G HN 0.190 nan 8.290 nan 0.000 0.560 769 V N 2.580 122.478 119.914 -0.027 0.000 2.379 769 V HA -0.152 3.966 4.120 -0.004 0.000 0.245 769 V C 2.900 178.976 176.094 -0.031 0.000 1.044 769 V CA 1.432 63.699 62.300 -0.055 0.000 1.036 769 V CB -0.451 31.350 31.823 -0.037 0.000 0.664 769 V HN 0.544 nan 8.190 nan 0.000 0.453 770 V N 0.298 120.229 119.914 0.028 0.000 2.427 770 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 770 V C 2.549 178.617 176.094 -0.044 0.000 1.051 770 V CA 2.149 64.447 62.300 -0.004 0.000 1.048 770 V CB -0.864 30.940 31.823 -0.031 0.000 0.666 770 V HN 0.515 nan 8.190 nan 0.000 0.456 771 R N 0.278 120.809 120.500 0.053 0.000 2.083 771 R HA -0.270 4.067 4.340 -0.004 0.000 0.237 771 R C 2.388 178.771 176.300 0.138 0.000 1.137 771 R CA 2.264 58.493 56.100 0.216 0.000 0.951 771 R CB -0.260 30.130 30.300 0.149 0.000 0.851 771 R HN 0.466 nan 8.270 nan 0.000 0.434 772 Q N 0.316 120.120 119.800 0.006 0.000 2.119 772 Q HA -0.033 4.304 4.340 -0.004 0.000 0.201 772 Q C 1.909 177.864 176.000 -0.076 0.000 0.972 772 Q CA 2.190 57.973 55.803 -0.033 0.000 0.847 772 Q CB -0.027 28.663 28.738 -0.081 0.000 0.903 772 Q HN 0.316 nan 8.270 nan 0.000 0.433 773 S N -0.124 115.465 115.700 -0.185 0.000 2.383 773 S HA -0.039 4.428 4.470 -0.004 0.000 0.227 773 S C 1.723 176.259 174.600 -0.107 0.000 1.026 773 S CA 1.012 59.035 58.200 -0.295 0.000 0.981 773 S CB -0.201 62.739 63.200 -0.434 0.000 0.818 773 S HN 0.383 nan 8.310 nan 0.000 0.472 774 L N 0.803 121.872 121.223 -0.257 0.000 2.109 774 L HA -0.002 4.335 4.340 -0.004 0.000 0.207 774 L C 2.170 178.943 176.870 -0.161 0.000 1.086 774 L CA 0.851 55.354 54.840 -0.562 0.000 0.760 774 L CB -0.575 40.819 42.059 -1.107 0.000 0.910 774 L HN 0.283 nan 8.230 nan 0.000 0.437 775 L N -0.408 120.837 121.223 0.038 0.000 2.056 775 L HA -0.192 4.145 4.340 -0.004 0.000 0.207 775 L C 2.267 179.177 176.870 0.067 0.000 1.078 775 L CA 1.049 55.967 54.840 0.130 0.000 0.749 775 L CB -0.532 41.608 42.059 0.136 0.000 0.901 775 L HN 0.254 nan 8.230 nan 0.000 0.433 776 D N -0.340 120.108 120.400 0.079 0.000 2.117 776 D HA -0.226 4.411 4.640 -0.004 0.000 0.197 776 D C 2.165 178.489 176.300 0.040 0.000 0.987 776 D CA 1.307 55.382 54.000 0.126 0.000 0.829 776 D CB -0.087 40.907 40.800 0.324 0.000 0.961 776 D HN 0.245 nan 8.370 nan 0.000 0.460 777 M N 0.382 119.989 119.600 0.011 0.000 2.132 777 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 777 M C 2.018 177.809 176.300 -0.848 0.000 1.065 777 M CA 1.407 56.524 55.300 -0.305 0.000 1.122 777 M CB 0.090 32.593 32.600 -0.162 0.000 1.365 777 M HN -0.003 nan 8.290 nan 0.000 0.411 778 A N -0.308 122.205 122.820 -0.512 0.000 1.930 778 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 778 A C 1.871 179.267 177.584 -0.313 0.000 1.175 778 A CA 1.496 53.259 52.037 -0.457 0.000 0.627 778 A CB -0.650 18.423 19.000 0.122 0.000 0.815 778 A HN 0.651 nan 8.150 nan 0.000 0.443 779 Q N -0.990 118.715 119.800 -0.159 0.000 2.167 779 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 779 Q C 2.051 178.007 176.000 -0.074 0.000 0.970 779 Q CA 1.769 57.525 55.803 -0.078 0.000 0.855 779 Q CB -0.220 28.509 28.738 -0.013 0.000 0.911 779 Q HN 0.666 nan 8.270 nan 0.000 0.438 780 T N -0.201 114.283 114.554 -0.116 0.000 2.821 780 T HA -0.134 4.213 4.350 -0.004 0.000 0.267 780 T C 1.007 175.752 174.700 0.076 0.000 1.046 780 T CA 0.876 62.950 62.100 -0.043 0.000 1.139 780 T CB -0.141 68.687 68.868 -0.066 0.000 0.871 780 T HN 0.397 nan 8.240 nan 0.000 0.454 781 W N 0.961 122.221 121.300 -0.065 0.000 2.381 781 W HA 0.259 4.916 4.660 -0.004 0.000 0.301 781 W C 2.031 178.467 176.519 -0.138 0.000 1.205 781 W CA 0.611 57.892 57.345 -0.107 0.000 1.285 781 W CB -1.358 28.004 29.460 -0.163 0.000 1.133 781 W HN 0.428 nan 8.180 nan 0.000 0.521 782 G N 0.804 109.624 108.800 0.033 0.000 2.305 782 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.287 782 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.287 782 G C 0.770 175.648 174.900 -0.038 0.000 1.036 782 G CA 0.741 45.823 45.100 -0.030 0.000 0.887 782 G HN 0.420 nan 8.290 nan 0.000 0.505 783 E N -1.506 118.616 120.200 -0.130 0.000 2.364 783 E HA 0.340 4.687 4.350 -0.004 0.000 0.196 783 E C 0.754 177.435 176.600 0.134 0.000 0.990 783 E CA 0.728 57.123 56.400 -0.008 0.000 0.886 783 E CB 0.265 30.000 29.700 0.057 0.000 0.866 783 E HN 0.814 nan 8.360 nan 0.000 0.493 784 F N -1.785 118.292 119.950 0.212 0.000 2.685 784 F HA 0.480 5.004 4.527 -0.005 0.000 0.315 784 F C -0.553 175.368 175.800 0.202 0.000 1.126 784 F CA -1.658 56.473 58.000 0.218 0.000 0.950 784 F CB 0.850 40.036 39.000 0.310 0.000 1.360 784 F HN -0.420 nan 8.300 nan 0.000 0.469 785 R N 1.426 122.192 120.500 0.443 0.000 2.491 785 R HA 0.577 4.915 4.340 -0.004 0.000 0.283 785 R C -1.629 174.910 176.300 0.398 0.000 1.072 785 R CA -0.235 56.051 56.100 0.310 0.000 1.048 785 R CB 0.903 31.348 30.300 0.242 0.000 0.983 785 R HN 0.685 nan 8.270 nan 0.000 0.450 786 V N 5.627 125.700 119.914 0.265 0.000 2.444 786 V HA 0.475 4.593 4.120 -0.004 0.000 0.294 786 V C -0.506 175.689 176.094 0.169 0.000 1.022 786 V CA -0.634 61.828 62.300 0.269 0.000 0.850 786 V CB 1.504 33.456 31.823 0.215 0.000 0.992 786 V HN 0.590 nan 8.190 nan 0.000 0.426 787 V N 4.092 124.095 119.914 0.149 0.000 3.087 787 V HA 0.593 4.711 4.120 -0.004 0.000 0.306 787 V C -1.094 175.014 176.094 0.023 0.000 1.187 787 V CA -0.417 61.929 62.300 0.076 0.000 0.999 787 V CB 2.783 34.645 31.823 0.065 0.000 1.049 787 V HN 0.975 nan 8.190 nan 0.000 0.431 788 E N 4.913 125.108 120.200 -0.008 0.000 2.102 788 E HA 0.587 4.935 4.350 -0.004 0.000 0.263 788 E C -0.684 175.889 176.600 -0.044 0.000 0.894 788 E CA -0.462 55.903 56.400 -0.058 0.000 0.746 788 E CB 1.659 31.321 29.700 -0.062 0.000 1.129 788 E HN 0.473 nan 8.360 nan 0.000 0.416 789 R N 1.850 122.317 120.500 -0.054 0.000 2.643 789 R HA 0.265 4.602 4.340 -0.004 0.000 0.269 789 R C -0.927 175.356 176.300 -0.028 0.000 1.037 789 R CA -0.554 55.532 56.100 -0.024 0.000 0.894 789 R CB 2.001 32.303 30.300 0.002 0.000 1.238 789 R HN 0.377 nan 8.270 nan 0.000 0.459 790 T N 3.947 118.498 114.554 -0.004 0.000 2.902 790 T HA 0.228 4.575 4.350 -0.004 0.000 0.301 790 T C 0.231 174.956 174.700 0.041 0.000 1.012 790 T CA 0.449 62.551 62.100 0.004 0.000 1.151 790 T CB -0.036 68.843 68.868 0.019 0.000 0.946 790 T HN 0.266 nan 8.240 nan 0.000 0.542 791 I N 3.545 124.124 120.570 0.015 0.000 2.406 791 I HA 0.354 4.522 4.170 -0.004 0.000 0.290 791 I C 0.790 176.933 176.117 0.043 0.000 0.999 791 I CA -0.809 60.515 61.300 0.041 0.000 1.124 791 I CB 1.880 39.818 38.000 -0.102 0.000 1.289 791 I HN 0.635 nan 8.210 nan 0.000 0.441 792 T N 2.311 116.919 114.554 0.090 0.000 2.952 792 T HA 0.380 4.728 4.350 -0.004 0.000 0.286 792 T C 0.959 175.685 174.700 0.043 0.000 1.024 792 T CA -0.896 61.243 62.100 0.065 0.000 1.029 792 T CB 1.722 70.630 68.868 0.066 0.000 1.094 792 T HN 0.340 nan 8.240 nan 0.000 0.515 793 M N 0.404 120.006 119.600 0.004 0.000 2.229 793 M HA 0.064 4.542 4.480 -0.004 0.000 0.264 793 M C 1.962 178.252 176.300 -0.017 0.000 1.063 793 M CA 1.522 56.758 55.300 -0.107 0.000 1.114 793 M CB -1.233 31.176 32.600 -0.318 0.000 1.387 793 M HN 0.729 nan 8.290 nan 0.000 0.420 794 K N -0.443 119.985 120.400 0.047 0.000 2.155 794 K HA -0.124 4.193 4.320 -0.004 0.000 0.203 794 K C 2.048 178.695 176.600 0.079 0.000 1.052 794 K CA 0.911 57.239 56.287 0.067 0.000 0.948 794 K CB -0.018 32.514 32.500 0.053 0.000 0.728 794 K HN 0.437 nan 8.250 nan 0.000 0.448 795 Q N 0.477 120.344 119.800 0.112 0.000 2.123 795 Q HA -0.053 4.284 4.340 -0.004 0.000 0.199 795 Q C 2.093 178.256 176.000 0.272 0.000 0.966 795 Q CA 0.753 56.662 55.803 0.177 0.000 0.845 795 Q CB 0.096 29.010 28.738 0.293 0.000 0.907 795 Q HN 0.284 nan 8.270 nan 0.000 0.439 796 L N 0.539 121.905 121.223 0.239 0.000 2.056 796 L HA -0.164 4.173 4.340 -0.004 0.000 0.207 796 L C 2.107 179.066 176.870 0.148 0.000 1.078 796 L CA 1.260 56.233 54.840 0.222 0.000 0.749 796 L CB -0.326 41.763 42.059 0.050 0.000 0.901 796 L HN 0.347 nan 8.230 nan 0.000 0.433 797 L N -0.587 120.691 121.223 0.092 0.000 2.046 797 L HA -0.227 4.110 4.340 -0.004 0.000 0.208 797 L C 2.896 179.814 176.870 0.079 0.000 1.077 797 L CA 1.046 55.937 54.840 0.084 0.000 0.747 797 L CB -0.477 41.637 42.059 0.092 0.000 0.896 797 L HN 0.238 nan 8.230 nan 0.000 0.432 798 R N -0.263 120.279 120.500 0.070 0.000 2.092 798 R HA -0.079 4.258 4.340 -0.004 0.000 0.231 798 R C 2.204 178.520 176.300 0.027 0.000 1.119 798 R CA 1.452 57.573 56.100 0.034 0.000 0.970 798 R CB -0.742 29.561 30.300 0.004 0.000 0.864 798 R HN 0.366 nan 8.270 nan 0.000 0.440 799 A N 0.652 123.513 122.820 0.067 0.000 1.968 799 A HA -0.015 4.303 4.320 -0.004 0.000 0.217 799 A C 2.323 179.968 177.584 0.101 0.000 1.169 799 A CA 0.683 52.766 52.037 0.075 0.000 0.638 799 A CB -0.322 18.801 19.000 0.205 0.000 0.812 799 A HN 0.162 nan 8.150 nan 0.000 0.446 800 L N -0.080 121.209 121.223 0.109 0.000 2.072 800 L HA -0.183 4.155 4.340 -0.004 0.000 0.205 800 L C 2.699 179.608 176.870 0.065 0.000 1.079 800 L CA 1.695 56.587 54.840 0.086 0.000 0.752 800 L CB -0.487 41.619 42.059 0.079 0.000 0.906 800 L HN 0.703 nan 8.230 nan 0.000 0.436 801 E N 0.012 120.246 120.200 0.056 0.000 2.274 801 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 801 E C 1.328 177.946 176.600 0.030 0.000 0.996 801 E CA 0.905 57.332 56.400 0.044 0.000 0.840 801 E CB -0.098 29.626 29.700 0.040 0.000 0.772 801 E HN 0.536 nan 8.360 nan 0.000 0.491 802 E N 0.270 120.482 120.200 0.021 0.000 2.474 802 E HA 0.118 4.465 4.350 -0.004 0.000 0.195 802 E C 0.632 177.237 176.600 0.008 0.000 1.039 802 E CA 0.188 56.590 56.400 0.003 0.000 0.881 802 E CB 0.616 30.303 29.700 -0.022 0.000 0.970 802 E HN 0.457 nan 8.360 nan 0.000 0.486 803 G N 2.176 110.992 108.800 0.027 0.000 2.221 803 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.265 803 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.265 803 G C 0.775 175.690 174.900 0.025 0.000 1.041 803 G CA 0.490 45.609 45.100 0.031 0.000 0.807 803 G HN 0.256 nan 8.290 nan 0.000 0.502 804 R N -1.138 119.382 120.500 0.034 0.000 2.210 804 R HA 0.184 4.522 4.340 -0.004 0.000 0.203 804 R C 1.037 177.407 176.300 0.116 0.000 1.010 804 R CA 0.495 56.614 56.100 0.032 0.000 1.008 804 R CB 0.457 30.738 30.300 -0.032 0.000 0.923 804 R HN 0.360 nan 8.270 nan 0.000 0.469 805 V N 1.917 121.927 119.914 0.160 0.000 2.488 805 V HA 0.096 4.213 4.120 -0.004 0.000 0.277 805 V C 1.104 177.253 176.094 0.091 0.000 1.046 805 V CA 0.188 62.605 62.300 0.194 0.000 0.986 805 V CB 1.395 33.323 31.823 0.175 0.000 0.989 805 V HN 0.239 nan 8.190 nan 0.000 0.475 806 R N 2.513 123.056 120.500 0.072 0.000 2.084 806 R HA 0.311 4.649 4.340 -0.004 0.000 0.209 806 R C 0.016 176.395 176.300 0.131 0.000 1.173 806 R CA 0.337 56.460 56.100 0.039 0.000 1.053 806 R CB 0.464 30.691 30.300 -0.123 0.000 0.948 806 R HN 0.709 nan 8.270 nan 0.000 0.460 807 E N 0.204 120.547 120.200 0.238 0.000 2.331 807 E HA 0.403 4.750 4.350 -0.004 0.000 0.275 807 E C -1.680 175.115 176.600 0.326 0.000 0.895 807 E CA -0.578 56.003 56.400 0.300 0.000 0.753 807 E CB 3.420 33.352 29.700 0.386 0.000 1.216 807 E HN -0.184 nan 8.360 nan 0.000 0.434 808 V N 3.270 123.362 119.914 0.296 0.000 2.638 808 V HA 0.658 4.776 4.120 -0.004 0.000 0.306 808 V C -1.107 175.212 176.094 0.375 0.000 1.052 808 V CA -0.749 61.667 62.300 0.195 0.000 0.885 808 V CB 0.847 32.696 31.823 0.043 0.000 0.999 808 V HN 0.638 nan 8.190 nan 0.000 0.424 809 F N 1.524 121.538 119.950 0.106 0.000 2.713 809 F HA 0.939 5.464 4.527 -0.004 0.000 0.311 809 F C 0.043 175.934 175.800 0.152 0.000 1.141 809 F CA -1.011 57.060 58.000 0.118 0.000 0.939 809 F CB 1.338 40.398 39.000 0.100 0.000 1.325 809 F HN 0.640 nan 8.300 nan 0.000 0.453 810 G N 0.093 109.097 108.800 0.340 0.000 2.417 810 G HA2 0.598 4.555 3.960 -0.004 0.000 0.334 810 G HA3 0.598 4.555 3.960 -0.004 0.000 0.334 810 G C -1.438 173.612 174.900 0.251 0.000 1.150 810 G CA -0.598 44.639 45.100 0.228 0.000 0.923 810 G HN 1.147 nan 8.290 nan 0.000 0.485 811 S N -0.630 115.186 115.700 0.193 0.000 2.536 811 S HA 0.934 5.402 4.470 -0.004 0.000 0.287 811 S C -0.243 174.388 174.600 0.053 0.000 1.101 811 S CA -0.153 58.114 58.200 0.111 0.000 0.950 811 S CB 2.133 65.401 63.200 0.113 0.000 1.056 811 S HN 2.030 nan 8.310 nan 0.000 0.481 812 G N 0.557 109.350 108.800 -0.012 0.000 2.355 812 G HA2 0.412 4.370 3.960 -0.004 0.000 0.296 812 G HA3 0.412 4.370 3.960 -0.004 0.000 0.296 812 G C 0.120 174.996 174.900 -0.041 0.000 1.507 812 G CA -0.130 44.961 45.100 -0.015 0.000 0.823 812 G HN 0.596 nan 8.290 nan 0.000 0.569 813 T N 1.003 115.570 114.554 0.021 0.000 2.699 813 T HA -0.098 4.249 4.350 -0.004 0.000 0.268 813 T C 2.769 177.486 174.700 0.029 0.000 1.036 813 T CA 2.888 65.032 62.100 0.072 0.000 1.147 813 T CB -0.343 68.637 68.868 0.186 0.000 0.862 813 T HN 1.039 nan 8.240 nan 0.000 0.446 814 A N 1.245 124.019 122.820 -0.077 0.000 1.858 814 A HA 0.222 4.540 4.320 -0.004 0.000 0.216 814 A C 2.517 179.832 177.584 -0.448 0.000 1.190 814 A CA 1.804 53.691 52.037 -0.251 0.000 0.617 814 A CB -0.925 17.773 19.000 -0.503 0.000 0.827 814 A HN 0.525 nan 8.150 nan 0.000 0.443 815 A N -3.580 118.834 122.820 -0.677 0.000 2.147 815 A HA 0.264 4.581 4.320 -0.004 0.000 0.211 815 A C 1.387 178.735 177.584 -0.394 0.000 1.160 815 A CA 1.248 52.653 52.037 -1.053 0.000 0.781 815 A CB -0.033 18.245 19.000 -1.204 0.000 0.842 815 A HN 0.413 nan 8.150 nan 0.000 0.475 816 Q N -2.177 117.502 119.800 -0.201 0.000 1.988 816 Q HA -0.220 4.117 4.340 -0.004 0.000 0.203 816 Q C 0.046 176.013 176.000 -0.056 0.000 2.861 816 Q CA 2.159 57.905 55.803 -0.095 0.000 0.386 816 Q CB -1.815 26.901 28.738 -0.037 0.000 0.694 816 Q HN 0.739 nan 8.270 nan 0.000 0.429 817 V N 0.176 120.108 119.914 0.029 0.000 2.525 817 V HA 0.534 4.651 4.120 -0.004 0.000 0.299 817 V C -0.446 175.767 176.094 0.199 0.000 1.034 817 V CA -0.605 61.736 62.300 0.069 0.000 0.863 817 V CB 2.062 33.863 31.823 -0.037 0.000 0.999 817 V HN 0.589 nan 8.190 nan 0.000 0.423 818 C N 7.986 127.427 119.300 0.234 0.000 2.322 818 C HA 0.705 5.162 4.460 -0.004 0.000 0.324 818 C C -2.648 172.526 174.990 0.306 0.000 1.249 818 C CA -1.839 57.383 59.018 0.340 0.000 1.453 818 C CB 1.451 29.338 27.740 0.246 0.000 2.145 818 C HN 0.748 nan 8.230 nan 0.000 0.466 819 P HA 0.272 nan 4.420 nan 0.000 0.271 819 P C -1.076 176.367 177.300 0.238 0.000 1.218 819 P CA -0.055 63.170 63.100 0.208 0.000 0.780 819 P CB 0.638 32.392 31.700 0.090 0.000 0.901 820 V N 3.610 123.662 119.914 0.231 0.000 2.487 820 V HA 0.218 4.336 4.120 -0.004 0.000 0.298 820 V C 0.981 177.201 176.094 0.210 0.000 1.028 820 V CA -0.196 62.231 62.300 0.212 0.000 0.860 820 V CB 1.180 33.086 31.823 0.138 0.000 0.991 820 V HN 0.776 nan 8.190 nan 0.000 0.427 821 H N 3.949 123.060 119.070 0.069 0.000 2.885 821 H HA 0.374 4.927 4.556 -0.004 0.000 0.260 821 H C 0.505 175.871 175.328 0.064 0.000 0.985 821 H CA -0.331 55.749 56.048 0.054 0.000 1.210 821 H CB 0.868 30.686 29.762 0.093 0.000 1.466 821 H HN 0.521 nan 8.280 nan 0.000 0.493 822 R N 0.512 120.754 120.500 -0.429 0.000 2.584 822 R HA 0.575 4.913 4.340 -0.004 0.000 0.276 822 R C -1.897 174.314 176.300 -0.149 0.000 1.046 822 R CA -0.599 55.305 56.100 -0.326 0.000 0.906 822 R CB 1.967 31.952 30.300 -0.526 0.000 1.215 822 R HN 0.115 nan 8.270 nan 0.000 0.449 823 I N 4.738 125.270 120.570 -0.064 0.000 2.478 823 I HA 0.254 4.421 4.170 -0.004 0.000 0.287 823 I C -1.018 175.120 176.117 0.034 0.000 1.042 823 I CA -1.023 60.267 61.300 -0.017 0.000 1.067 823 I CB 2.032 40.020 38.000 -0.019 0.000 1.233 823 I HN 0.414 nan 8.210 nan 0.000 0.431 824 L N 8.473 129.722 121.223 0.043 0.000 2.282 824 L HA 0.350 4.688 4.340 -0.004 0.000 0.287 824 L C -1.367 175.587 176.870 0.140 0.000 1.075 824 L CA -0.048 54.833 54.840 0.069 0.000 0.839 824 L CB -0.067 42.012 42.059 0.034 0.000 1.219 824 L HN 0.473 nan 8.230 nan 0.000 0.434 825 Y N 4.767 125.067 120.300 -0.001 0.000 2.350 825 Y HA 0.336 4.883 4.550 -0.005 0.000 0.338 825 Y C 0.516 176.425 175.900 0.015 0.000 0.961 825 Y CA -0.900 57.202 58.100 0.004 0.000 1.100 825 Y CB 0.925 39.394 38.460 0.015 0.000 1.179 825 Y HN 0.647 nan 8.280 nan 0.000 0.454 826 K N 5.409 125.584 120.400 -0.376 0.000 3.035 826 K HA -0.267 4.051 4.320 -0.004 0.000 0.262 826 K C -0.616 175.903 176.600 -0.135 0.000 1.024 826 K CA 1.207 57.293 56.287 -0.334 0.000 0.748 826 K CB -1.086 31.122 32.500 -0.485 0.000 1.247 826 K HN 0.986 nan 8.250 nan 0.000 0.482 827 D N -2.141 118.219 120.400 -0.066 0.000 3.076 827 D HA -0.188 4.450 4.640 -0.004 0.000 0.218 827 D C 0.074 176.373 176.300 -0.002 0.000 1.156 827 D CA 1.661 55.648 54.000 -0.023 0.000 0.921 827 D CB -0.505 40.280 40.800 -0.025 0.000 1.113 827 D HN 0.456 nan 8.370 nan 0.000 0.418 828 R N 0.825 121.332 120.500 0.011 0.000 2.562 828 R HA 0.414 4.752 4.340 -0.004 0.000 0.298 828 R C -0.761 175.577 176.300 0.064 0.000 0.961 828 R CA -0.572 55.550 56.100 0.037 0.000 0.881 828 R CB 0.757 31.082 30.300 0.043 0.000 1.159 828 R HN -0.192 nan 8.270 nan 0.000 0.450 829 N N 4.630 123.363 118.700 0.055 0.000 2.406 829 N HA 0.217 4.954 4.740 -0.004 0.000 0.251 829 N C -0.864 174.691 175.510 0.075 0.000 1.069 829 N CA -0.100 52.983 53.050 0.055 0.000 0.947 829 N CB 0.906 39.416 38.487 0.038 0.000 1.111 829 N HN 0.430 nan 8.380 nan 0.000 0.497 830 L N 2.848 124.117 121.223 0.078 0.000 2.257 830 L HA 0.204 4.542 4.340 -0.004 0.000 0.290 830 L C 0.409 177.327 176.870 0.080 0.000 1.044 830 L CA -0.826 54.065 54.840 0.085 0.000 0.810 830 L CB 0.369 42.473 42.059 0.075 0.000 1.193 830 L HN 0.450 nan 8.230 nan 0.000 0.425 831 H N 5.066 124.148 119.070 0.020 0.000 2.742 831 H HA 0.316 4.870 4.556 -0.004 0.000 0.302 831 H C -0.577 174.775 175.328 0.041 0.000 1.069 831 H CA -0.415 55.646 56.048 0.021 0.000 1.446 831 H CB 0.569 30.353 29.762 0.037 0.000 1.462 831 H HN 0.291 nan 8.280 nan 0.000 0.499 832 I N 8.599 128.934 120.570 -0.392 0.000 2.312 832 I HA 0.179 4.347 4.170 -0.004 0.000 0.290 832 I C -1.972 173.856 176.117 -0.481 0.000 1.008 832 I CA -2.925 58.194 61.300 -0.302 0.000 1.226 832 I CB 1.418 39.364 38.000 -0.090 0.000 1.371 832 I HN 0.670 nan 8.210 nan 0.000 0.468 833 P HA 0.054 nan 4.420 nan 0.000 0.258 833 P C 0.891 178.183 177.300 -0.014 0.000 1.559 833 P CA 0.140 63.130 63.100 -0.184 0.000 0.855 833 P CB -0.065 31.603 31.700 -0.053 0.000 1.594 834 T N 0.289 114.850 114.554 0.011 0.000 2.635 834 T HA -0.137 4.210 4.350 -0.004 0.000 0.267 834 T C 1.844 176.578 174.700 0.057 0.000 1.040 834 T CA 1.462 63.605 62.100 0.071 0.000 1.156 834 T CB -0.330 68.603 68.868 0.109 0.000 0.863 834 T HN 0.094 nan 8.240 nan 0.000 0.430 835 M N 0.871 120.507 119.600 0.059 0.000 2.319 835 M HA 0.061 4.539 4.480 -0.004 0.000 0.265 835 M C 2.006 178.328 176.300 0.038 0.000 1.068 835 M CA 1.214 56.535 55.300 0.034 0.000 1.118 835 M CB -1.145 31.472 32.600 0.028 0.000 1.395 835 M HN 0.205 nan 8.290 nan 0.000 0.435 836 E N 0.523 120.763 120.200 0.066 0.000 2.274 836 E HA -0.041 4.307 4.350 -0.004 0.000 0.194 836 E C 1.124 177.750 176.600 0.043 0.000 0.996 836 E CA 0.542 56.980 56.400 0.064 0.000 0.840 836 E CB -0.158 29.604 29.700 0.103 0.000 0.772 836 E HN 0.387 nan 8.360 nan 0.000 0.491 837 N N -0.340 118.385 118.700 0.042 0.000 2.313 837 N HA 0.110 4.848 4.740 -0.004 0.000 0.207 837 N C 0.618 176.144 175.510 0.026 0.000 1.141 837 N CA 0.797 53.870 53.050 0.038 0.000 0.830 837 N CB 1.243 39.763 38.487 0.055 0.000 1.008 837 N HN 0.259 nan 8.380 nan 0.000 0.481 838 G N 1.135 109.940 108.800 0.008 0.000 2.475 838 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.198 838 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.198 838 G C -2.353 172.525 174.900 -0.037 0.000 2.226 838 G CA -0.601 44.489 45.100 -0.016 0.000 1.626 838 G HN 0.259 nan 8.290 nan 0.000 0.534 839 P HA 0.314 nan 4.420 nan 0.000 0.273 839 P C 0.556 177.807 177.300 -0.081 0.000 1.428 839 P CA 0.331 63.401 63.100 -0.050 0.000 0.995 839 P CB 1.400 33.059 31.700 -0.069 0.000 1.286 840 E N 2.319 122.492 120.200 -0.045 0.000 2.068 840 E HA -0.254 4.093 4.350 -0.004 0.000 0.207 840 E C 1.413 177.923 176.600 -0.149 0.000 1.032 840 E CA 1.375 57.736 56.400 -0.065 0.000 0.839 840 E CB -0.151 29.547 29.700 -0.003 0.000 0.758 840 E HN 0.271 nan 8.360 nan 0.000 0.457 841 L N 0.689 121.784 121.223 -0.212 0.000 2.056 841 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 841 L C 2.206 178.801 176.870 -0.459 0.000 1.078 841 L CA 1.439 56.009 54.840 -0.449 0.000 0.749 841 L CB -0.338 41.259 42.059 -0.771 0.000 0.901 841 L HN 0.286 nan 8.230 nan 0.000 0.433 842 I N -1.042 119.277 120.570 -0.417 0.000 2.163 842 I HA -0.347 3.820 4.170 -0.004 0.000 0.243 842 I C 2.339 178.351 176.117 -0.174 0.000 1.085 842 I CA 1.447 62.509 61.300 -0.396 0.000 1.347 842 I CB -0.333 37.410 38.000 -0.428 0.000 1.044 842 I HN 0.244 nan 8.210 nan 0.000 0.408 843 L N 0.036 121.165 121.223 -0.156 0.000 2.131 843 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 843 L C 2.741 179.578 176.870 -0.055 0.000 1.092 843 L CA 1.176 55.958 54.840 -0.097 0.000 0.759 843 L CB -0.505 41.495 42.059 -0.099 0.000 0.903 843 L HN 0.209 nan 8.230 nan 0.000 0.435 844 R N -0.160 120.285 120.500 -0.092 0.000 2.073 844 R HA -0.131 4.206 4.340 -0.004 0.000 0.229 844 R C 2.369 178.750 176.300 0.135 0.000 1.120 844 R CA 1.359 57.421 56.100 -0.063 0.000 0.967 844 R CB -0.233 29.937 30.300 -0.217 0.000 0.862 844 R HN 0.210 nan 8.270 nan 0.000 0.436 845 F N 0.575 120.580 119.950 0.092 0.000 2.102 845 F HA -0.227 4.297 4.527 -0.004 0.000 0.298 845 F C 2.881 178.696 175.800 0.026 0.000 1.105 845 F CA 0.641 58.694 58.000 0.088 0.000 1.239 845 F CB -0.016 38.940 39.000 -0.073 0.000 0.991 845 F HN 0.137 nan 8.300 nan 0.000 0.474 846 Q N 0.756 120.665 119.800 0.180 0.000 2.119 846 Q HA -0.214 4.123 4.340 -0.004 0.000 0.201 846 Q C 2.116 178.169 176.000 0.089 0.000 0.972 846 Q CA 1.346 57.206 55.803 0.094 0.000 0.847 846 Q CB -0.261 28.509 28.738 0.052 0.000 0.903 846 Q HN 0.394 nan 8.270 nan 0.000 0.433 847 K N 0.369 120.820 120.400 0.085 0.000 2.057 847 K HA -0.196 4.122 4.320 -0.004 0.000 0.206 847 K C 1.879 178.540 176.600 0.101 0.000 1.050 847 K CA 1.467 57.797 56.287 0.071 0.000 0.935 847 K CB 0.059 32.581 32.500 0.038 0.000 0.715 847 K HN -0.037 nan 8.250 nan 0.000 0.439 848 E N 0.940 121.236 120.200 0.159 0.000 2.072 848 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 848 E C 1.920 178.612 176.600 0.153 0.000 0.985 848 E CA 1.086 57.603 56.400 0.196 0.000 0.801 848 E CB -0.160 29.745 29.700 0.342 0.000 0.750 848 E HN 0.307 nan 8.360 nan 0.000 0.452 849 L N 0.382 121.679 121.223 0.123 0.000 2.093 849 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 849 L C 2.676 179.496 176.870 -0.083 0.000 1.085 849 L CA 1.485 56.322 54.840 -0.005 0.000 0.755 849 L CB -0.415 41.584 42.059 -0.100 0.000 0.904 849 L HN 0.164 nan 8.230 nan 0.000 0.435 850 K N 0.478 120.886 120.400 0.013 0.000 2.026 850 K HA -0.211 4.106 4.320 -0.004 0.000 0.208 850 K C 1.867 178.559 176.600 0.153 0.000 1.048 850 K CA 1.594 57.947 56.287 0.110 0.000 0.929 850 K CB 0.028 32.610 32.500 0.137 0.000 0.713 850 K HN 0.339 nan 8.250 nan 0.000 0.439 851 E N 0.301 120.564 120.200 0.106 0.000 2.150 851 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 851 E C 2.029 178.689 176.600 0.099 0.000 0.985 851 E CA 1.093 57.558 56.400 0.109 0.000 0.814 851 E CB -0.002 29.753 29.700 0.093 0.000 0.752 851 E HN 0.367 nan 8.360 nan 0.000 0.466 852 I N 0.850 121.464 120.570 0.074 0.000 2.277 852 I HA -0.250 3.917 4.170 -0.004 0.000 0.243 852 I C 2.389 178.516 176.117 0.016 0.000 1.094 852 I CA 1.034 62.392 61.300 0.096 0.000 1.393 852 I CB -0.119 37.964 38.000 0.140 0.000 1.078 852 I HN 0.049 nan 8.210 nan 0.000 0.417 853 Q N -0.131 119.536 119.800 -0.221 0.000 2.124 853 Q HA -0.194 4.144 4.340 -0.004 0.000 0.202 853 Q C 1.328 176.967 176.000 -0.601 0.000 0.977 853 Q CA 1.658 57.057 55.803 -0.672 0.000 0.850 853 Q CB -0.082 27.685 28.738 -1.618 0.000 0.901 853 Q HN 0.554 nan 8.270 nan 0.000 0.429 854 Y N -0.801 119.413 120.300 -0.143 0.000 2.470 854 Y HA 0.232 4.779 4.550 -0.004 0.000 0.284 854 Y C 1.271 177.197 175.900 0.043 0.000 1.188 854 Y CA 0.192 58.292 58.100 0.000 0.000 1.269 854 Y CB 0.567 39.034 38.460 0.012 0.000 1.094 854 Y HN 0.184 nan 8.280 nan 0.000 0.518 855 G N 0.367 109.245 108.800 0.129 0.000 2.179 855 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.257 855 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.257 855 G C 0.867 175.836 174.900 0.114 0.000 1.010 855 G CA 0.632 45.806 45.100 0.123 0.000 0.736 855 G HN 0.355 nan 8.290 nan 0.000 0.513 856 I N -0.471 120.170 120.570 0.119 0.000 2.617 856 I HA 0.099 4.267 4.170 -0.004 0.000 0.256 856 I C 1.705 177.871 176.117 0.080 0.000 1.167 856 I CA 1.224 62.579 61.300 0.092 0.000 1.469 856 I CB -0.440 37.612 38.000 0.088 0.000 1.098 856 I HN 0.272 nan 8.210 nan 0.000 0.436 857 R N 0.336 120.893 120.500 0.095 0.000 2.534 857 R HA 0.635 4.972 4.340 -0.004 0.000 0.301 857 R C -0.404 175.964 176.300 0.114 0.000 0.961 857 R CA -0.500 55.657 56.100 0.095 0.000 0.871 857 R CB 2.239 32.606 30.300 0.111 0.000 1.170 857 R HN 0.035 nan 8.270 nan 0.000 0.446 858 A N 2.669 125.542 122.820 0.088 0.000 2.388 858 A HA 0.308 4.625 4.320 -0.004 0.000 0.257 858 A C -0.609 177.040 177.584 0.109 0.000 1.095 858 A CA 0.171 52.262 52.037 0.091 0.000 0.791 858 A CB 0.455 19.482 19.000 0.045 0.000 1.029 858 A HN 0.725 nan 8.150 nan 0.000 0.489 859 H N 0.514 119.610 119.070 0.043 0.000 3.079 859 H HA 0.143 4.697 4.556 -0.004 0.000 0.356 859 H C 0.524 175.891 175.328 0.066 0.000 1.221 859 H CA 0.164 56.209 56.048 -0.005 0.000 1.185 859 H CB 1.693 31.444 29.762 -0.019 0.000 1.882 859 H HN 0.908 nan 8.280 nan 0.000 0.543 860 E N 1.626 121.846 120.200 0.033 0.000 2.409 860 E HA -0.119 4.228 4.350 -0.004 0.000 0.198 860 E C 0.658 177.537 176.600 0.466 0.000 1.024 860 E CA 0.535 57.033 56.400 0.162 0.000 0.861 860 E CB 0.108 29.797 29.700 -0.017 0.000 0.788 860 E HN 0.431 nan 8.360 nan 0.000 0.521 861 W N 1.041 122.614 121.300 0.454 0.000 2.425 861 W HA 0.106 4.764 4.660 -0.004 0.000 0.277 861 W C 0.667 177.355 176.519 0.282 0.000 1.231 861 W CA 0.084 57.587 57.345 0.263 0.000 1.248 861 W CB -0.231 29.220 29.460 -0.016 0.000 1.117 861 W HN 0.095 nan 8.180 nan 0.000 0.568 862 M N -0.038 119.886 119.600 0.541 0.000 2.216 862 M HA 0.165 4.643 4.480 -0.004 0.000 0.356 862 M C -0.829 175.742 176.300 0.450 0.000 1.205 862 M CA -1.077 54.470 55.300 0.411 0.000 1.122 862 M CB 0.139 32.930 32.600 0.319 0.000 1.571 862 M HN -0.192 nan 8.290 nan 0.000 0.464 863 F N 6.557 126.585 119.950 0.131 0.000 2.427 863 F HA 0.607 5.131 4.527 -0.004 0.000 0.348 863 F C -2.288 173.548 175.800 0.060 0.000 1.125 863 F CA -2.350 55.696 58.000 0.076 0.000 0.989 863 F CB 1.330 40.170 39.000 -0.266 0.000 1.165 863 F HN 0.333 nan 8.300 nan 0.000 0.442 864 P HA 0.208 nan 4.420 nan 0.000 0.278 864 P C -0.601 176.394 177.300 -0.509 0.000 1.238 864 P CA -0.085 62.819 63.100 -0.328 0.000 0.794 864 P CB 2.027 33.611 31.700 -0.194 0.000 0.955 865 V N 0.000 119.777 119.914 -0.228 0.000 2.409 865 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 865 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 865 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556