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 2hgx_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 0.350 0.000 1.055 503 S CA 0.000 58.330 58.200 0.216 0.000 1.107 503 S CB 0.000 63.297 63.200 0.161 0.000 0.593 504 S N 1.424 117.231 115.700 0.179 0.000 2.672 504 S HA 0.749 5.217 4.470 -0.004 0.000 0.276 504 S C -0.119 174.457 174.600 -0.040 0.000 1.207 504 S CA -0.710 57.491 58.200 0.002 0.000 1.002 504 S CB -0.057 62.987 63.200 -0.259 0.000 0.998 504 S HN 0.729 nan 8.310 nan 0.000 0.542 505 F N 1.660 121.475 119.950 -0.226 0.000 2.459 505 F HA 0.630 5.154 4.527 -0.005 0.000 0.346 505 F C 0.296 176.042 175.800 -0.090 0.000 1.128 505 F CA -0.724 57.208 58.000 -0.114 0.000 1.268 505 F CB 0.348 39.219 39.000 -0.216 0.000 1.161 505 F HN 0.172 nan 8.300 nan 0.000 0.583 506 K N 2.137 122.619 120.400 0.136 0.000 2.207 506 K HA 0.515 4.833 4.320 -0.004 0.000 0.255 506 K C 0.432 177.106 176.600 0.124 0.000 0.941 506 K CA -0.381 55.938 56.287 0.053 0.000 0.825 506 K CB 1.755 34.283 32.500 0.047 0.000 1.119 506 K HN 0.808 nan 8.250 nan 0.000 0.430 507 A N 1.705 124.574 122.820 0.082 0.000 2.121 507 A HA -0.063 4.254 4.320 -0.004 0.000 0.218 507 A C 1.786 179.411 177.584 0.069 0.000 1.154 507 A CA 1.809 53.902 52.037 0.093 0.000 0.679 507 A CB -0.357 18.685 19.000 0.070 0.000 0.795 507 A HN 0.727 nan 8.150 nan 0.000 0.458 508 A N -0.443 122.412 122.820 0.058 0.000 2.119 508 A HA -0.018 4.299 4.320 -0.004 0.000 0.216 508 A C 1.205 178.820 177.584 0.051 0.000 1.152 508 A CA 1.299 53.365 52.037 0.048 0.000 0.708 508 A CB -0.161 18.863 19.000 0.040 0.000 0.805 508 A HN 0.372 nan 8.150 nan 0.000 0.460 509 D N -0.594 119.845 120.400 0.066 0.000 2.340 509 D HA 0.136 4.774 4.640 -0.004 0.000 0.217 509 D C 0.044 176.379 176.300 0.059 0.000 1.081 509 D CA -0.183 53.857 54.000 0.066 0.000 0.842 509 D CB 0.031 40.882 40.800 0.086 0.000 0.934 509 D HN 0.308 nan 8.370 nan 0.000 0.511 510 L N 2.061 123.316 121.223 0.055 0.000 2.513 510 L HA 0.011 4.348 4.340 -0.004 0.000 0.272 510 L C 0.064 176.949 176.870 0.025 0.000 1.187 510 L CA 0.438 55.301 54.840 0.038 0.000 0.895 510 L CB 0.400 42.481 42.059 0.038 0.000 1.147 510 L HN -0.157 nan 8.230 nan 0.000 0.483 511 Q N 4.870 124.681 119.800 0.017 0.000 2.271 511 Q HA 0.388 4.725 4.340 -0.004 0.000 0.258 511 Q C -1.162 174.841 176.000 0.006 0.000 0.936 511 Q CA -0.750 55.061 55.803 0.013 0.000 0.909 511 Q CB 2.234 30.981 28.738 0.015 0.000 1.253 511 Q HN 0.559 nan 8.270 nan 0.000 0.440 512 L N 2.387 123.612 121.223 0.003 0.000 2.298 512 L HA 0.371 4.709 4.340 -0.004 0.000 0.284 512 L C -0.633 176.241 176.870 0.006 0.000 1.013 512 L CA -0.010 54.826 54.840 -0.007 0.000 0.824 512 L CB 1.462 43.505 42.059 -0.026 0.000 1.221 512 L HN 0.580 nan 8.230 nan 0.000 0.418 513 E N 5.951 126.167 120.200 0.026 0.000 2.145 513 E HA 0.257 4.605 4.350 -0.004 0.000 0.262 513 E C -0.946 175.721 176.600 0.111 0.000 0.883 513 E CA -0.560 55.873 56.400 0.054 0.000 0.748 513 E CB 1.231 30.962 29.700 0.052 0.000 1.140 513 E HN 0.777 nan 8.360 nan 0.000 0.417 514 M N 3.153 122.817 119.600 0.106 0.000 2.242 514 M HA 0.124 4.601 4.480 -0.004 0.000 0.344 514 M C 0.271 176.713 176.300 0.237 0.000 1.140 514 M CA 0.147 55.578 55.300 0.218 0.000 1.160 514 M CB 1.285 33.954 32.600 0.115 0.000 1.491 514 M HN 0.415 nan 8.290 nan 0.000 0.459 515 T N 2.540 117.285 114.554 0.317 0.000 2.901 515 T HA 0.078 4.425 4.350 -0.004 0.000 0.301 515 T C 0.887 175.606 174.700 0.031 0.000 1.012 515 T CA -0.262 61.865 62.100 0.045 0.000 1.135 515 T CB 0.664 69.418 68.868 -0.191 0.000 0.936 515 T HN 0.731 nan 8.240 nan 0.000 0.539 516 Q N 2.434 122.237 119.800 0.005 0.000 2.302 516 Q HA 0.137 4.475 4.340 -0.004 0.000 0.202 516 Q C 0.079 176.071 176.000 -0.014 0.000 0.936 516 Q CA 0.884 56.690 55.803 0.005 0.000 0.886 516 Q CB 0.353 29.096 28.738 0.009 0.000 0.986 516 Q HN 0.436 nan 8.270 nan 0.000 0.487 517 K N 1.316 121.688 120.400 -0.046 0.000 2.592 517 K HA 0.392 4.709 4.320 -0.004 0.000 0.212 517 K C -2.612 173.880 176.600 -0.181 0.000 1.013 517 K CA -1.793 54.456 56.287 -0.064 0.000 1.034 517 K CB 1.659 34.146 32.500 -0.021 0.000 1.292 517 K HN -0.049 nan 8.250 nan 0.000 0.521 518 P HA 0.164 nan 4.420 nan 0.000 0.275 518 P C -0.663 176.551 177.300 -0.144 0.000 1.227 518 P CA -0.158 62.831 63.100 -0.186 0.000 0.781 518 P CB 0.445 32.125 31.700 -0.033 0.000 0.906 519 H N 0.390 119.574 119.070 0.191 0.000 2.562 519 H HA 0.189 4.743 4.556 -0.005 0.000 0.352 519 H C 0.546 175.954 175.328 0.132 0.000 1.125 519 H CA -0.842 55.321 56.048 0.191 0.000 1.379 519 H CB 0.560 30.484 29.762 0.269 0.000 1.464 519 H HN 0.321 nan 8.280 nan 0.000 0.563 520 K N 2.831 123.336 120.400 0.176 0.000 2.412 520 K HA 0.118 4.435 4.320 -0.004 0.000 0.284 520 K C -0.536 176.038 176.600 -0.043 0.000 1.046 520 K CA -0.264 56.036 56.287 0.023 0.000 0.999 520 K CB 0.594 33.108 32.500 0.024 0.000 0.941 520 K HN 0.466 nan 8.250 nan 0.000 0.474 521 K N 3.545 123.780 120.400 -0.275 0.000 2.295 521 K HA 0.051 4.368 4.320 -0.004 0.000 0.270 521 K C -1.603 174.891 176.600 -0.177 0.000 1.011 521 K CA -1.496 54.519 56.287 -0.453 0.000 0.953 521 K CB 0.394 32.483 32.500 -0.684 0.000 0.956 521 K HN 0.422 nan 8.250 nan 0.000 0.477 522 P HA -0.150 nan 4.420 nan 0.000 0.215 522 P C -0.146 177.123 177.300 -0.052 0.000 1.157 522 P CA 1.041 64.120 63.100 -0.035 0.000 0.874 522 P CB 0.040 31.742 31.700 0.004 0.000 0.790 523 G N -0.541 108.217 108.800 -0.070 0.000 2.722 523 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.686 523 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.686 523 G C -2.827 172.054 174.900 -0.031 0.000 1.282 523 G CA -0.982 44.083 45.100 -0.059 0.000 0.817 523 G HN 0.014 nan 8.290 nan 0.000 0.605 524 P HA 0.376 nan 4.420 nan 0.000 0.262 524 P C 1.252 178.546 177.300 -0.010 0.000 1.182 524 P CA 2.067 65.161 63.100 -0.011 0.000 0.761 524 P CB 0.728 32.422 31.700 -0.010 0.000 0.795 525 G N 2.228 111.025 108.800 -0.005 0.000 2.376 525 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.208 525 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.208 525 G C -0.009 174.888 174.900 -0.006 0.000 1.032 525 G CA -0.477 44.620 45.100 -0.005 0.000 0.641 525 G HN 0.548 nan 8.290 nan 0.000 0.503 526 E N 3.044 123.240 120.200 -0.008 0.000 2.316 526 E HA 0.400 4.747 4.350 -0.004 0.000 0.275 526 E C -1.999 174.597 176.600 -0.007 0.000 1.029 526 E CA -1.288 55.107 56.400 -0.009 0.000 0.871 526 E CB 1.042 30.735 29.700 -0.012 0.000 1.022 526 E HN 0.296 nan 8.360 nan 0.000 0.418 527 P HA 0.006 nan 4.420 nan 0.000 0.267 527 P C -0.766 176.524 177.300 -0.017 0.000 1.209 527 P CA 0.309 63.402 63.100 -0.012 0.000 0.763 527 P CB 0.490 32.180 31.700 -0.015 0.000 0.816 528 L N 4.028 125.243 121.223 -0.013 0.000 2.321 528 L HA 0.215 4.552 4.340 -0.004 0.000 0.272 528 L C 0.230 177.083 176.870 -0.030 0.000 1.050 528 L CA -0.984 53.840 54.840 -0.026 0.000 0.893 528 L CB 1.120 43.173 42.059 -0.010 0.000 1.272 528 L HN 0.133 nan 8.230 nan 0.000 0.435 529 V N 2.533 122.419 119.914 -0.047 0.000 2.585 529 V HA -0.046 4.072 4.120 -0.004 0.000 0.296 529 V C 0.392 176.455 176.094 -0.053 0.000 1.035 529 V CA -0.234 62.048 62.300 -0.030 0.000 1.084 529 V CB 0.458 32.259 31.823 -0.038 0.000 0.953 529 V HN 0.384 nan 8.190 nan 0.000 0.483 530 F N 4.610 124.483 119.950 -0.130 0.000 2.593 530 F HA 0.375 4.899 4.527 -0.005 0.000 0.393 530 F C 1.390 177.072 175.800 -0.198 0.000 1.037 530 F CA 1.125 59.023 58.000 -0.170 0.000 1.195 530 F CB 0.088 38.993 39.000 -0.159 0.000 1.034 530 F HN 0.878 nan 8.300 nan 0.000 0.552 531 G N 4.862 113.059 108.800 -1.004 0.000 2.258 531 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.274 531 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.274 531 G C 0.912 175.499 174.900 -0.521 0.000 1.021 531 G CA 0.720 45.347 45.100 -0.790 0.000 0.798 531 G HN 0.746 nan 8.290 nan 0.000 0.507 532 K N -1.124 118.953 120.400 -0.538 0.000 2.391 532 K HA 0.117 4.434 4.320 -0.004 0.000 0.197 532 K C 0.439 176.669 176.600 -0.617 0.000 1.087 532 K CA 0.558 56.607 56.287 -0.396 0.000 1.012 532 K CB 0.735 33.134 32.500 -0.168 0.000 0.925 532 K HN 0.311 nan 8.250 nan 0.000 0.547 533 T N 1.284 115.356 114.554 -0.804 0.000 2.779 533 T HA 0.465 4.812 4.350 -0.004 0.000 0.280 533 T C -0.716 173.350 174.700 -1.057 0.000 0.987 533 T CA -0.392 61.314 62.100 -0.656 0.000 0.966 533 T CB 0.611 69.305 68.868 -0.289 0.000 0.933 533 T HN -0.141 nan 8.240 nan 0.000 0.442 534 F N 1.375 121.041 119.950 -0.474 0.000 2.538 534 F HA 0.550 5.074 4.527 -0.004 0.000 0.325 534 F C 1.334 176.495 175.800 -1.064 0.000 1.066 534 F CA -1.102 56.444 58.000 -0.756 0.000 0.946 534 F CB 1.415 39.713 39.000 -1.169 0.000 1.199 534 F HN 0.537 nan 8.300 nan 0.000 0.473 535 T N -2.822 111.172 114.554 -0.933 0.000 2.770 535 T HA 0.133 4.480 4.350 -0.004 0.000 0.281 535 T C 0.666 174.866 174.700 -0.833 0.000 0.981 535 T CA -0.585 60.604 62.100 -1.519 0.000 0.955 535 T CB 0.708 68.905 68.868 -1.118 0.000 1.060 535 T HN 0.512 nan 8.240 nan 0.000 0.531 536 D N 0.086 120.121 120.400 -0.608 0.000 2.178 536 D HA 0.030 4.668 4.640 -0.004 0.000 0.202 536 D C 0.424 176.526 176.300 -0.331 0.000 0.974 536 D CA 1.413 55.292 54.000 -0.202 0.000 0.841 536 D CB -0.091 40.662 40.800 -0.079 0.000 0.953 536 D HN 0.667 nan 8.370 nan 0.000 0.478 537 H N -1.572 117.540 119.070 0.071 0.000 2.797 537 H HA 0.567 5.120 4.556 -0.005 0.000 0.362 537 H C 0.086 175.503 175.328 0.148 0.000 1.183 537 H CA -0.909 55.210 56.048 0.118 0.000 1.197 537 H CB 1.787 31.590 29.762 0.068 0.000 1.835 537 H HN -0.182 nan 8.280 nan 0.000 0.567 538 M N 0.620 120.355 119.600 0.225 0.000 2.575 538 M HA 0.504 4.981 4.480 -0.004 0.000 0.284 538 M C -1.890 174.455 176.300 0.075 0.000 1.253 538 M CA -1.254 54.125 55.300 0.131 0.000 0.861 538 M CB 2.485 35.094 32.600 0.015 0.000 1.733 538 M HN 0.408 nan 8.290 nan 0.000 0.462 539 L N 2.363 123.619 121.223 0.055 0.000 2.325 539 L HA 0.743 5.080 4.340 -0.004 0.000 0.279 539 L C -1.352 175.523 176.870 0.009 0.000 1.054 539 L CA -0.048 54.796 54.840 0.007 0.000 0.804 539 L CB 1.563 43.605 42.059 -0.028 0.000 1.200 539 L HN 0.863 nan 8.230 nan 0.000 0.436 540 M N 5.508 125.087 119.600 -0.035 0.000 2.271 540 M HA 0.490 4.967 4.480 -0.004 0.000 0.285 540 M C -1.718 174.531 176.300 -0.084 0.000 1.059 540 M CA -0.618 54.667 55.300 -0.025 0.000 0.940 540 M CB 2.184 34.764 32.600 -0.033 0.000 1.636 540 M HN 0.317 nan 8.290 nan 0.000 0.460 541 V N 2.156 122.020 119.914 -0.085 0.000 2.623 541 V HA 0.469 4.586 4.120 -0.004 0.000 0.304 541 V C -0.573 175.624 176.094 0.172 0.000 1.054 541 V CA -0.864 61.374 62.300 -0.104 0.000 0.882 541 V CB 2.106 33.569 31.823 -0.600 0.000 1.002 541 V HN 0.795 nan 8.190 nan 0.000 0.424 542 E N 2.542 122.868 120.200 0.210 0.000 2.214 542 E HA 0.482 4.829 4.350 -0.004 0.000 0.274 542 E C -1.559 175.206 176.600 0.274 0.000 0.977 542 E CA -0.579 55.947 56.400 0.209 0.000 0.827 542 E CB 2.576 32.332 29.700 0.093 0.000 1.130 542 E HN 0.672 nan 8.360 nan 0.000 0.394 543 W N 3.222 124.434 121.300 -0.148 0.000 2.785 543 W HA 0.299 4.955 4.660 -0.006 0.000 0.333 543 W C -0.804 175.565 176.519 -0.250 0.000 1.062 543 W CA -0.281 56.812 57.345 -0.421 0.000 1.233 543 W CB 0.984 29.823 29.460 -1.035 0.000 1.413 543 W HN 0.708 nan 8.180 nan 0.000 0.489 544 N N 1.188 119.358 118.700 -0.884 0.000 3.479 544 N HA 0.327 5.064 4.740 -0.004 0.000 0.336 544 N C 0.141 174.980 175.510 -1.119 0.000 1.623 544 N CA -0.551 52.020 53.050 -0.797 0.000 0.759 544 N CB 0.811 39.070 38.487 -0.380 0.000 2.016 544 N HN 0.320 nan 8.380 nan 0.000 0.637 545 D N -0.262 119.752 120.400 -0.643 0.000 2.178 545 D HA -0.091 4.546 4.640 -0.004 0.000 0.201 545 D C 0.530 176.605 176.300 -0.374 0.000 0.980 545 D CA 1.212 54.919 54.000 -0.488 0.000 0.842 545 D CB 0.043 40.676 40.800 -0.279 0.000 0.948 545 D HN 0.455 nan 8.370 nan 0.000 0.472 546 K N 0.472 120.685 120.400 -0.312 0.000 2.487 546 K HA 0.229 4.546 4.320 -0.004 0.000 0.192 546 K C 1.012 177.526 176.600 -0.143 0.000 1.027 546 K CA 0.035 56.217 56.287 -0.175 0.000 1.054 546 K CB 0.908 33.341 32.500 -0.112 0.000 0.824 546 K HN 0.120 nan 8.250 nan 0.000 0.510 547 G N 1.040 109.653 108.800 -0.313 0.000 2.500 547 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.209 547 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.209 547 G C -1.498 173.378 174.900 -0.041 0.000 1.283 547 G CA -0.917 44.113 45.100 -0.117 0.000 0.960 547 G HN 0.222 nan 8.290 nan 0.000 0.528 548 W N 1.090 122.594 121.300 0.339 0.000 2.218 548 W HA 0.529 5.189 4.660 -0.000 0.000 0.326 548 W C 1.126 177.761 176.519 0.193 0.000 1.276 548 W CA 0.643 58.210 57.345 0.371 0.000 1.210 548 W CB 1.067 30.827 29.460 0.499 0.000 1.143 548 W HN 0.899 nan 8.180 nan 0.000 0.563 549 G N 1.057 110.113 108.800 0.427 0.000 2.543 549 G HA2 0.302 4.259 3.960 -0.004 0.000 0.290 549 G HA3 0.302 4.259 3.960 -0.004 0.000 0.290 549 G C -0.836 174.198 174.900 0.223 0.000 1.310 549 G CA -0.831 44.409 45.100 0.235 0.000 1.025 549 G HN 0.481 nan 8.290 nan 0.000 0.502 550 Q N 0.975 120.854 119.800 0.132 0.000 2.314 550 Q HA 0.210 4.547 4.340 -0.004 0.000 0.258 550 Q C -2.085 173.933 176.000 0.031 0.000 0.954 550 Q CA -1.371 54.492 55.803 0.100 0.000 0.890 550 Q CB 1.351 30.133 28.738 0.073 0.000 1.210 550 Q HN 0.330 nan 8.270 nan 0.000 0.410 551 P HA 0.094 nan 4.420 nan 0.000 0.271 551 P C -0.976 176.295 177.300 -0.048 0.000 1.216 551 P CA 0.074 63.102 63.100 -0.121 0.000 0.776 551 P CB 0.848 32.463 31.700 -0.142 0.000 0.881 552 R N 2.423 122.888 120.500 -0.059 0.000 2.628 552 R HA 0.602 4.939 4.340 -0.004 0.000 0.288 552 R C -0.374 175.916 176.300 -0.017 0.000 0.980 552 R CA -0.892 55.194 56.100 -0.024 0.000 0.891 552 R CB 1.840 32.131 30.300 -0.014 0.000 1.188 552 R HN 0.452 nan 8.270 nan 0.000 0.450 553 I N 3.913 124.483 120.570 -0.000 0.000 2.307 553 I HA 0.153 4.321 4.170 -0.004 0.000 0.289 553 I C 0.069 176.218 176.117 0.054 0.000 1.021 553 I CA -0.288 61.024 61.300 0.019 0.000 1.224 553 I CB 1.247 39.239 38.000 -0.012 0.000 1.376 553 I HN 0.549 nan 8.210 nan 0.000 0.470 554 Q N 6.750 126.602 119.800 0.087 0.000 2.458 554 Q HA 0.676 5.013 4.340 -0.004 0.000 0.282 554 Q C -2.872 173.224 176.000 0.160 0.000 1.106 554 Q CA -2.414 53.450 55.803 0.102 0.000 0.814 554 Q CB 1.667 30.418 28.738 0.021 0.000 1.425 554 Q HN 0.183 nan 8.270 nan 0.000 0.437 555 P HA -0.028 nan 4.420 nan 0.000 0.269 555 P C -1.102 176.210 177.300 0.021 0.000 1.215 555 P CA -0.094 63.012 63.100 0.009 0.000 0.780 555 P CB 0.243 31.938 31.700 -0.008 0.000 0.898 556 F N 3.485 123.380 119.950 -0.092 0.000 2.557 556 F HA 0.067 4.592 4.527 -0.003 0.000 0.384 556 F C 0.854 176.616 175.800 -0.063 0.000 1.057 556 F CA 1.074 59.035 58.000 -0.066 0.000 1.169 556 F CB -0.034 38.946 39.000 -0.033 0.000 1.070 556 F HN 0.265 nan 8.300 nan 0.000 0.554 557 Q N 3.914 123.452 119.800 -0.437 0.000 2.590 557 Q HA 0.428 4.765 4.340 -0.004 0.000 0.295 557 Q C -1.430 174.303 176.000 -0.445 0.000 0.973 557 Q CA -1.392 54.236 55.803 -0.291 0.000 0.768 557 Q CB 1.073 29.711 28.738 -0.166 0.000 1.479 557 Q HN 0.422 nan 8.270 nan 0.000 0.419 558 N N 0.508 119.035 118.700 -0.290 0.000 2.444 558 N HA 0.323 5.061 4.740 -0.004 0.000 0.255 558 N C -0.506 174.823 175.510 -0.302 0.000 1.255 558 N CA -0.015 52.858 53.050 -0.295 0.000 0.933 558 N CB 0.518 38.893 38.487 -0.187 0.000 1.143 558 N HN 0.439 nan 8.380 nan 0.000 0.453 559 L N 0.695 121.721 121.223 -0.328 0.000 2.334 559 L HA 0.314 4.651 4.340 -0.004 0.000 0.277 559 L C 0.488 177.243 176.870 -0.192 0.000 1.075 559 L CA -0.340 54.316 54.840 -0.306 0.000 0.804 559 L CB 0.914 42.734 42.059 -0.398 0.000 1.174 559 L HN 0.310 nan 8.230 nan 0.000 0.438 560 T N 4.426 118.892 114.554 -0.147 0.000 2.821 560 T HA 0.577 4.925 4.350 -0.004 0.000 0.307 560 T C -0.223 174.439 174.700 -0.063 0.000 1.034 560 T CA -0.335 61.709 62.100 -0.094 0.000 0.953 560 T CB 0.328 69.150 68.868 -0.076 0.000 0.968 560 T HN 0.264 nan 8.240 nan 0.000 0.462 561 L N 2.698 123.893 121.223 -0.047 0.000 2.362 561 L HA 0.473 4.810 4.340 -0.004 0.000 0.271 561 L C 0.447 177.336 176.870 0.032 0.000 1.002 561 L CA -1.280 53.561 54.840 0.001 0.000 0.818 561 L CB 1.609 43.667 42.059 -0.002 0.000 1.298 561 L HN 0.574 nan 8.230 nan 0.000 0.420 562 H N 3.695 122.754 119.070 -0.018 0.000 2.815 562 H HA 0.078 4.631 4.556 -0.005 0.000 0.350 562 H C -1.916 173.417 175.328 0.008 0.000 1.080 562 H CA -1.032 55.009 56.048 -0.012 0.000 1.433 562 H CB 1.837 31.589 29.762 -0.016 0.000 1.432 562 H HN 0.347 nan 8.280 nan 0.000 0.592 563 P HA -0.093 nan 4.420 nan 0.000 0.221 563 P C 0.422 177.864 177.300 0.237 0.000 1.145 563 P CA 1.636 64.743 63.100 0.011 0.000 0.795 563 P CB 0.221 31.862 31.700 -0.097 0.000 0.775 564 A N -1.315 121.697 122.820 0.320 0.000 2.379 564 A HA 0.160 4.477 4.320 -0.004 0.000 0.236 564 A C 0.982 178.537 177.584 -0.048 0.000 1.272 564 A CA -0.051 52.006 52.037 0.033 0.000 0.886 564 A CB -0.752 18.272 19.000 0.041 0.000 0.962 564 A HN 0.108 nan 8.150 nan 0.000 0.504 565 S N 1.074 116.856 115.700 0.138 0.000 2.596 565 S HA 0.083 4.551 4.470 -0.004 0.000 0.298 565 S C 1.629 176.288 174.600 0.098 0.000 1.255 565 S CA 0.380 58.638 58.200 0.097 0.000 1.083 565 S CB 0.188 63.456 63.200 0.114 0.000 0.837 565 S HN 0.830 nan 8.310 nan 0.000 0.499 566 S N 3.714 119.447 115.700 0.054 0.000 2.493 566 S HA -0.140 4.328 4.470 -0.004 0.000 0.243 566 S C 1.882 176.546 174.600 0.107 0.000 0.991 566 S CA 1.111 59.361 58.200 0.082 0.000 0.957 566 S CB -0.697 62.598 63.200 0.158 0.000 0.756 566 S HN 0.933 nan 8.310 nan 0.000 0.521 567 S N 1.817 117.580 115.700 0.105 0.000 2.428 567 S HA 0.144 4.612 4.470 -0.004 0.000 0.230 567 S C 1.647 176.292 174.600 0.074 0.000 1.014 567 S CA 0.655 58.917 58.200 0.102 0.000 0.957 567 S CB -0.633 62.633 63.200 0.109 0.000 0.784 567 S HN 0.570 nan 8.310 nan 0.000 0.499 568 L N -0.280 120.983 121.223 0.066 0.000 2.513 568 L HA 0.278 4.615 4.340 -0.004 0.000 0.222 568 L C 2.499 179.267 176.870 -0.170 0.000 1.096 568 L CA 0.471 55.296 54.840 -0.025 0.000 0.857 568 L CB -0.277 41.761 42.059 -0.035 0.000 1.026 568 L HN 0.389 nan 8.230 nan 0.000 0.469 569 H N -1.671 117.248 119.070 -0.251 0.000 2.460 569 H HA 0.111 4.668 4.556 0.001 0.000 0.297 569 H C 0.691 175.691 175.328 -0.547 0.000 1.023 569 H CA 0.834 56.574 56.048 -0.514 0.000 1.321 569 H CB 0.728 29.941 29.762 -0.916 0.000 1.455 569 H HN 0.195 nan 8.280 nan 0.000 0.539 570 Y N 0.439 120.839 120.300 0.166 0.000 2.660 570 Y HA 0.240 4.785 4.550 -0.009 0.000 0.254 570 Y C 0.990 176.934 175.900 0.073 0.000 1.176 570 Y CA -0.639 57.519 58.100 0.096 0.000 1.195 570 Y CB 0.547 39.051 38.460 0.075 0.000 1.190 570 Y HN -0.031 nan 8.280 nan 0.000 0.535 571 S N 0.779 116.567 115.700 0.146 0.000 3.549 571 S HA -0.214 4.253 4.470 -0.004 0.000 0.366 571 S C -0.027 174.650 174.600 0.130 0.000 1.012 571 S CA 0.077 58.352 58.200 0.125 0.000 1.141 571 S CB -1.460 61.810 63.200 0.117 0.000 0.910 571 S HN 0.477 nan 8.310 nan 0.000 0.471 572 L N 2.367 123.671 121.223 0.134 0.000 2.384 572 L HA 0.300 4.638 4.340 -0.004 0.000 0.258 572 L C 0.583 177.518 176.870 0.108 0.000 1.266 572 L CA 0.180 55.087 54.840 0.112 0.000 1.162 572 L CB -0.257 41.872 42.059 0.117 0.000 1.375 572 L HN 0.547 nan 8.230 nan 0.000 0.420 573 Q N 3.241 123.110 119.800 0.114 0.000 2.353 573 Q HA 0.753 5.090 4.340 -0.004 0.000 0.275 573 Q C -1.414 174.680 176.000 0.157 0.000 1.029 573 Q CA -1.128 54.754 55.803 0.131 0.000 0.848 573 Q CB 2.488 31.313 28.738 0.146 0.000 1.390 573 Q HN 0.288 nan 8.270 nan 0.000 0.401 574 L N -1.105 120.211 121.223 0.154 0.000 2.479 574 L HA 0.940 5.278 4.340 -0.004 0.000 0.255 574 L C -1.236 175.752 176.870 0.196 0.000 1.026 574 L CA -0.930 54.003 54.840 0.155 0.000 0.842 574 L CB 1.806 43.899 42.059 0.058 0.000 1.444 574 L HN 0.776 nan 8.230 nan 0.000 0.409 575 F N -2.187 117.755 119.950 -0.013 0.000 2.711 575 F HA 0.941 5.465 4.527 -0.005 0.000 0.313 575 F C -0.891 174.881 175.800 -0.047 0.000 1.141 575 F CA -0.597 57.361 58.000 -0.069 0.000 0.941 575 F CB 1.428 40.381 39.000 -0.079 0.000 1.349 575 F HN 0.579 nan 8.300 nan 0.000 0.464 576 E N -0.154 120.058 120.200 0.019 0.000 2.410 576 E HA 0.726 5.073 4.350 -0.004 0.000 0.269 576 E C -1.261 175.361 176.600 0.036 0.000 0.937 576 E CA -1.003 55.352 56.400 -0.074 0.000 0.793 576 E CB 2.138 31.779 29.700 -0.098 0.000 1.314 576 E HN 1.079 nan 8.360 nan 0.000 0.447 577 G N 1.140 109.914 108.800 -0.044 0.000 2.668 577 G HA2 0.588 4.545 3.960 -0.004 0.000 0.284 577 G HA3 0.588 4.545 3.960 -0.004 0.000 0.284 577 G C -0.646 174.148 174.900 -0.176 0.000 1.456 577 G CA -0.543 44.457 45.100 -0.166 0.000 1.214 577 G HN 0.304 nan 8.290 nan 0.000 0.568 578 M N 0.395 119.773 119.600 -0.370 0.000 2.622 578 M HA 0.728 5.206 4.480 -0.004 0.000 0.276 578 M C -1.576 174.599 176.300 -0.209 0.000 1.265 578 M CA -1.113 54.090 55.300 -0.162 0.000 0.850 578 M CB 2.463 34.994 32.600 -0.114 0.000 1.720 578 M HN 0.198 nan 8.290 nan 0.000 0.465 579 K N 0.814 121.167 120.400 -0.079 0.000 2.259 579 K HA 0.864 5.181 4.320 -0.004 0.000 0.249 579 K C -1.285 175.136 176.600 -0.298 0.000 0.942 579 K CA -0.734 55.397 56.287 -0.259 0.000 0.816 579 K CB 2.570 34.790 32.500 -0.466 0.000 1.155 579 K HN 0.811 nan 8.250 nan 0.000 0.428 580 A N 2.799 125.383 122.820 -0.394 0.000 2.318 580 A HA 0.731 5.048 4.320 -0.004 0.000 0.324 580 A C -1.281 176.053 177.584 -0.417 0.000 1.170 580 A CA -0.549 51.366 52.037 -0.204 0.000 0.810 580 A CB 0.211 19.166 19.000 -0.075 0.000 1.198 580 A HN 0.555 nan 8.150 nan 0.000 0.484 581 F N 0.926 120.855 119.950 -0.036 0.000 2.532 581 F HA 0.541 5.065 4.527 -0.004 0.000 0.321 581 F C 0.411 176.212 175.800 0.002 0.000 1.089 581 F CA -0.546 57.386 58.000 -0.114 0.000 0.926 581 F CB 2.341 41.057 39.000 -0.473 0.000 1.168 581 F HN 0.536 nan 8.300 nan 0.000 0.459 582 K N 1.732 122.305 120.400 0.289 0.000 2.265 582 K HA 0.622 4.940 4.320 -0.004 0.000 0.267 582 K C 0.155 176.975 176.600 0.366 0.000 0.994 582 K CA -0.433 56.010 56.287 0.260 0.000 0.860 582 K CB 1.081 33.697 32.500 0.194 0.000 1.099 582 K HN 0.866 nan 8.250 nan 0.000 0.448 583 G N 2.473 111.443 108.800 0.283 0.000 2.616 583 G HA2 0.030 3.988 3.960 -0.004 0.000 0.268 583 G HA3 0.030 3.988 3.960 -0.004 0.000 0.268 583 G C 0.339 175.343 174.900 0.174 0.000 1.213 583 G CA -0.423 44.841 45.100 0.273 0.000 0.926 583 G HN 0.660 nan 8.290 nan 0.000 0.523 584 K N -0.123 120.350 120.400 0.123 0.000 2.211 584 K HA -0.071 4.246 4.320 -0.004 0.000 0.204 584 K C 1.732 178.370 176.600 0.063 0.000 1.047 584 K CA 1.522 57.852 56.287 0.073 0.000 0.935 584 K CB 0.133 32.660 32.500 0.043 0.000 0.728 584 K HN 0.609 nan 8.250 nan 0.000 0.452 585 D N -0.645 119.797 120.400 0.069 0.000 2.325 585 D HA -0.035 4.603 4.640 -0.004 0.000 0.225 585 D C -0.189 176.145 176.300 0.057 0.000 1.096 585 D CA 0.090 54.123 54.000 0.055 0.000 0.844 585 D CB 0.312 41.142 40.800 0.050 0.000 0.925 585 D HN -0.041 nan 8.370 nan 0.000 0.513 586 Q N -1.460 118.382 119.800 0.071 0.000 2.385 586 Q HA -0.244 4.094 4.340 -0.004 0.000 0.215 586 Q C -0.164 175.881 176.000 0.075 0.000 0.671 586 Q CA 0.815 56.660 55.803 0.071 0.000 1.335 586 Q CB -2.462 26.307 28.738 0.051 0.000 1.425 586 Q HN 0.598 nan 8.270 nan 0.000 0.781 587 Q N 0.805 120.654 119.800 0.082 0.000 2.296 587 Q HA 0.445 4.782 4.340 -0.004 0.000 0.262 587 Q C -0.643 175.415 176.000 0.097 0.000 0.981 587 Q CA -0.070 55.778 55.803 0.075 0.000 0.905 587 Q CB 1.066 29.846 28.738 0.069 0.000 1.186 587 Q HN 0.117 nan 8.270 nan 0.000 0.399 588 V N 5.620 125.582 119.914 0.080 0.000 2.472 588 V HA 0.583 4.700 4.120 -0.004 0.000 0.290 588 V C -0.118 176.028 176.094 0.086 0.000 1.037 588 V CA -0.549 61.808 62.300 0.094 0.000 0.908 588 V CB 1.547 33.417 31.823 0.079 0.000 0.985 588 V HN 0.768 nan 8.190 nan 0.000 0.454 589 R N 3.683 124.263 120.500 0.134 0.000 2.621 589 R HA 0.626 4.963 4.340 -0.004 0.000 0.284 589 R C -1.481 174.958 176.300 0.231 0.000 0.998 589 R CA -0.735 55.457 56.100 0.154 0.000 0.895 589 R CB 2.247 32.646 30.300 0.164 0.000 1.195 589 R HN 0.575 nan 8.270 nan 0.000 0.450 590 L N 2.778 124.135 121.223 0.223 0.000 2.334 590 L HA 0.414 4.751 4.340 -0.004 0.000 0.277 590 L C -0.481 176.534 176.870 0.241 0.000 1.075 590 L CA -0.567 54.397 54.840 0.206 0.000 0.804 590 L CB 0.755 42.882 42.059 0.114 0.000 1.174 590 L HN 0.488 nan 8.230 nan 0.000 0.438 591 F N 3.966 123.997 119.950 0.135 0.000 2.421 591 F HA 0.294 4.818 4.527 -0.005 0.000 0.358 591 F C 0.783 176.563 175.800 -0.032 0.000 1.115 591 F CA -0.644 57.419 58.000 0.105 0.000 1.160 591 F CB 0.016 39.131 39.000 0.192 0.000 1.123 591 F HN 0.443 nan 8.300 nan 0.000 0.508 592 R N 4.851 125.024 120.500 -0.545 0.000 3.118 592 R HA -0.182 4.156 4.340 -0.004 0.000 0.238 592 R C -1.967 174.132 176.300 -0.336 0.000 0.884 592 R CA 0.556 56.406 56.100 -0.416 0.000 0.601 592 R CB -1.437 28.395 30.300 -0.779 0.000 1.009 592 R HN 0.542 nan 8.270 nan 0.000 0.478 593 P HA -0.197 nan 4.420 nan 0.000 0.222 593 P C 1.081 178.102 177.300 -0.465 0.000 1.147 593 P CA 1.098 63.866 63.100 -0.554 0.000 0.790 593 P CB -0.141 31.115 31.700 -0.739 0.000 0.780 594 W N 0.167 121.334 121.300 -0.223 0.000 2.374 594 W HA -0.040 4.617 4.660 -0.005 0.000 0.288 594 W C 2.220 178.651 176.519 -0.145 0.000 1.218 594 W CA 0.493 57.728 57.345 -0.183 0.000 1.245 594 W CB -1.179 28.187 29.460 -0.156 0.000 1.126 594 W HN -0.023 nan 8.180 nan 0.000 0.545 595 L N 0.265 121.535 121.223 0.078 0.000 2.156 595 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 595 L C 2.150 178.996 176.870 -0.040 0.000 1.095 595 L CA 1.001 55.837 54.840 -0.006 0.000 0.770 595 L CB -0.878 41.142 42.059 -0.065 0.000 0.914 595 L HN 0.012 nan 8.230 nan 0.000 0.439 596 N N -0.165 118.493 118.700 -0.070 0.000 2.270 596 N HA -0.096 4.641 4.740 -0.004 0.000 0.181 596 N C 1.867 177.352 175.510 -0.040 0.000 1.016 596 N CA 1.102 54.109 53.050 -0.072 0.000 0.870 596 N CB 0.038 38.462 38.487 -0.105 0.000 0.979 596 N HN 0.282 nan 8.380 nan 0.000 0.431 597 M N 1.078 120.656 119.600 -0.035 0.000 2.175 597 M HA -0.071 4.406 4.480 -0.004 0.000 0.264 597 M C 1.175 177.499 176.300 0.040 0.000 1.063 597 M CA 1.162 56.483 55.300 0.034 0.000 1.119 597 M CB -0.929 31.677 32.600 0.010 0.000 1.377 597 M HN -0.015 nan 8.290 nan 0.000 0.415 598 D N -0.094 120.309 120.400 0.005 0.000 2.097 598 D HA -0.142 4.496 4.640 -0.004 0.000 0.195 598 D C 2.130 178.417 176.300 -0.020 0.000 0.989 598 D CA 1.122 55.110 54.000 -0.020 0.000 0.827 598 D CB -0.290 40.499 40.800 -0.019 0.000 0.966 598 D HN 0.308 nan 8.370 nan 0.000 0.456 599 R N -0.055 120.435 120.500 -0.016 0.000 2.092 599 R HA -0.016 4.321 4.340 -0.004 0.000 0.231 599 R C 2.317 178.631 176.300 0.023 0.000 1.119 599 R CA 0.790 56.881 56.100 -0.014 0.000 0.970 599 R CB -0.186 30.088 30.300 -0.045 0.000 0.864 599 R HN 0.131 nan 8.270 nan 0.000 0.440 600 M N 0.137 119.767 119.600 0.050 0.000 2.159 600 M HA -0.171 4.306 4.480 -0.004 0.000 0.263 600 M C 1.889 178.296 176.300 0.180 0.000 1.063 600 M CA 1.356 56.734 55.300 0.130 0.000 1.110 600 M CB 0.015 32.743 32.600 0.213 0.000 1.374 600 M HN 0.260 nan 8.290 nan 0.000 0.411 601 L N 0.309 121.565 121.223 0.055 0.000 2.093 601 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 601 L C 2.331 179.160 176.870 -0.069 0.000 1.085 601 L CA 1.749 56.484 54.840 -0.174 0.000 0.755 601 L CB -0.484 41.346 42.059 -0.382 0.000 0.904 601 L HN 0.208 nan 8.230 nan 0.000 0.435 602 R N -1.327 119.177 120.500 0.006 0.000 2.096 602 R HA -0.091 4.246 4.340 -0.004 0.000 0.235 602 R C 2.257 178.642 176.300 0.142 0.000 1.127 602 R CA 1.420 57.577 56.100 0.095 0.000 0.968 602 R CB -0.480 29.907 30.300 0.144 0.000 0.861 602 R HN 0.355 nan 8.270 nan 0.000 0.440 603 S N 0.835 116.621 115.700 0.143 0.000 2.368 603 S HA -0.105 4.362 4.470 -0.004 0.000 0.224 603 S C 2.084 176.669 174.600 -0.024 0.000 1.029 603 S CA 1.160 59.407 58.200 0.078 0.000 0.988 603 S CB -0.102 63.149 63.200 0.084 0.000 0.838 603 S HN 0.464 nan 8.310 nan 0.000 0.462 604 A N 1.868 124.706 122.820 0.029 0.000 1.902 604 A HA -0.080 4.237 4.320 -0.004 0.000 0.217 604 A C 2.104 179.657 177.584 -0.052 0.000 1.181 604 A CA 1.387 53.441 52.037 0.028 0.000 0.623 604 A CB -0.504 18.572 19.000 0.127 0.000 0.818 604 A HN 0.370 nan 8.150 nan 0.000 0.443 605 M N -1.207 118.348 119.600 -0.076 0.000 2.175 605 M HA -0.053 4.425 4.480 -0.004 0.000 0.264 605 M C 2.118 178.336 176.300 -0.138 0.000 1.063 605 M CA 1.495 56.738 55.300 -0.096 0.000 1.119 605 M CB -1.108 31.447 32.600 -0.075 0.000 1.377 605 M HN 0.421 nan 8.290 nan 0.000 0.415 606 R N 0.910 121.267 120.500 -0.237 0.000 2.148 606 R HA 0.032 4.370 4.340 -0.004 0.000 0.227 606 R C 1.544 177.698 176.300 -0.243 0.000 1.103 606 R CA 1.111 56.985 56.100 -0.378 0.000 0.983 606 R CB -0.432 29.302 30.300 -0.943 0.000 0.874 606 R HN 0.388 nan 8.270 nan 0.000 0.451 607 L N -0.779 120.344 121.223 -0.166 0.000 2.700 607 L HA 0.135 4.473 4.340 -0.004 0.000 0.234 607 L C 0.013 176.846 176.870 -0.062 0.000 1.156 607 L CA -0.277 54.508 54.840 -0.092 0.000 0.946 607 L CB 0.135 42.164 42.059 -0.049 0.000 1.216 607 L HN 0.215 nan 8.230 nan 0.000 0.493 608 C N 0.639 119.892 119.300 -0.078 0.000 4.365 608 C HA -0.189 4.268 4.460 -0.004 0.000 0.299 608 C C 0.904 175.841 174.990 -0.088 0.000 1.409 608 C CA -0.028 58.948 59.018 -0.069 0.000 2.007 608 C CB -3.228 24.486 27.740 -0.044 0.000 1.264 608 C HN 0.362 nan 8.230 nan 0.000 0.777 609 L N 1.867 123.029 121.223 -0.101 0.000 2.399 609 L HA 0.509 4.846 4.340 -0.004 0.000 0.265 609 L C -1.312 175.402 176.870 -0.259 0.000 1.089 609 L CA -1.654 53.096 54.840 -0.151 0.000 0.802 609 L CB 0.669 42.701 42.059 -0.045 0.000 1.180 609 L HN 0.016 nan 8.230 nan 0.000 0.454 610 P HA 0.024 nan 4.420 nan 0.000 0.268 610 P C -0.752 176.540 177.300 -0.015 0.000 1.205 610 P CA -0.284 62.431 63.100 -0.641 0.000 0.771 610 P CB 0.768 31.424 31.700 -1.741 0.000 0.858 611 S N 2.640 118.339 115.700 -0.002 0.000 2.592 611 S HA 0.673 5.141 4.470 -0.004 0.000 0.271 611 S C -0.067 174.698 174.600 0.275 0.000 1.326 611 S CA -0.414 57.786 58.200 -0.001 0.000 1.024 611 S CB 0.006 63.150 63.200 -0.094 0.000 0.921 611 S HN 0.485 nan 8.310 nan 0.000 0.527 612 F N -1.666 118.316 119.950 0.054 0.000 2.664 612 F HA 0.589 5.113 4.527 -0.006 0.000 0.317 612 F C -0.825 174.823 175.800 -0.253 0.000 1.108 612 F CA -1.386 56.503 58.000 -0.184 0.000 0.957 612 F CB 0.876 39.671 39.000 -0.342 0.000 1.365 612 F HN 0.519 nan 8.300 nan 0.000 0.475 613 D N 1.599 121.855 120.400 -0.239 0.000 2.295 613 D HA 0.170 4.807 4.640 -0.004 0.000 0.248 613 D C 0.407 176.650 176.300 -0.095 0.000 1.154 613 D CA -0.086 53.788 54.000 -0.210 0.000 0.857 613 D CB 1.524 42.190 40.800 -0.223 0.000 1.117 613 D HN 0.699 nan 8.370 nan 0.000 0.468 614 K N 2.815 123.174 120.400 -0.068 0.000 2.103 614 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 614 K C 1.893 178.494 176.600 0.002 0.000 1.048 614 K CA 0.996 57.304 56.287 0.034 0.000 0.930 614 K CB 0.195 32.685 32.500 -0.016 0.000 0.716 614 K HN 0.501 nan 8.250 nan 0.000 0.444 615 L N 0.839 122.047 121.223 -0.025 0.000 2.240 615 L HA -0.095 4.242 4.340 -0.004 0.000 0.211 615 L C 2.213 179.057 176.870 -0.042 0.000 1.106 615 L CA 0.665 55.496 54.840 -0.014 0.000 0.793 615 L CB -0.205 41.870 42.059 0.026 0.000 0.927 615 L HN 0.151 nan 8.230 nan 0.000 0.446 616 E N 0.112 120.249 120.200 -0.106 0.000 2.112 616 E HA -0.162 4.185 4.350 -0.004 0.000 0.190 616 E C 2.111 178.654 176.600 -0.095 0.000 0.979 616 E CA 0.836 57.149 56.400 -0.146 0.000 0.814 616 E CB -0.112 29.389 29.700 -0.332 0.000 0.762 616 E HN 0.268 nan 8.360 nan 0.000 0.460 617 L N 1.102 122.256 121.223 -0.116 0.000 2.056 617 L HA -0.107 4.230 4.340 -0.004 0.000 0.207 617 L C 2.261 179.118 176.870 -0.022 0.000 1.078 617 L CA 1.140 55.991 54.840 0.018 0.000 0.749 617 L CB -0.649 41.392 42.059 -0.029 0.000 0.901 617 L HN 0.088 nan 8.230 nan 0.000 0.433 618 L N -0.185 120.989 121.223 -0.083 0.000 2.042 618 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 618 L C 2.442 179.270 176.870 -0.071 0.000 1.076 618 L CA 2.101 56.832 54.840 -0.181 0.000 0.749 618 L CB -0.871 40.968 42.059 -0.367 0.000 0.893 618 L HN 0.471 nan 8.230 nan 0.000 0.432 619 E N -1.109 119.098 120.200 0.012 0.000 2.150 619 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 619 E C 2.191 178.839 176.600 0.080 0.000 0.985 619 E CA 1.597 58.056 56.400 0.098 0.000 0.814 619 E CB -0.603 29.155 29.700 0.097 0.000 0.752 619 E HN 0.596 nan 8.360 nan 0.000 0.466 620 C N -0.094 119.246 119.300 0.066 0.000 2.440 620 C HA 0.053 4.510 4.460 -0.004 0.000 0.278 620 C C 2.557 177.565 174.990 0.029 0.000 1.295 620 C CA 0.403 59.457 59.018 0.061 0.000 1.738 620 C CB -0.882 26.917 27.740 0.099 0.000 1.987 620 C HN 0.468 nan 8.230 nan 0.000 0.492 621 I N 0.236 120.813 120.570 0.011 0.000 2.353 621 I HA -0.147 4.020 4.170 -0.004 0.000 0.248 621 I C 2.862 178.999 176.117 0.034 0.000 1.119 621 I CA 1.134 62.430 61.300 -0.007 0.000 1.417 621 I CB -0.562 37.403 38.000 -0.059 0.000 1.078 621 I HN 0.302 nan 8.210 nan 0.000 0.421 622 R N 0.975 121.527 120.500 0.088 0.000 2.081 622 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 622 R C 2.417 178.763 176.300 0.077 0.000 1.131 622 R CA 1.228 57.414 56.100 0.144 0.000 0.960 622 R CB -0.017 30.445 30.300 0.270 0.000 0.856 622 R HN 0.218 nan 8.270 nan 0.000 0.436 623 R N 0.511 121.047 120.500 0.060 0.000 2.115 623 R HA -0.116 4.221 4.340 -0.004 0.000 0.230 623 R C 2.234 178.545 176.300 0.017 0.000 1.111 623 R CA 0.707 56.828 56.100 0.033 0.000 0.976 623 R CB -0.697 29.621 30.300 0.029 0.000 0.870 623 R HN 0.242 nan 8.270 nan 0.000 0.445 624 L N 1.057 122.292 121.223 0.021 0.000 2.027 624 L HA -0.051 4.286 4.340 -0.004 0.000 0.206 624 L C 2.091 178.982 176.870 0.035 0.000 1.074 624 L CA 1.549 56.401 54.840 0.020 0.000 0.745 624 L CB -0.367 41.707 42.059 0.025 0.000 0.898 624 L HN 0.020 nan 8.230 nan 0.000 0.433 625 I N -0.536 120.057 120.570 0.040 0.000 2.394 625 I HA -0.251 3.917 4.170 -0.004 0.000 0.251 625 I C 2.481 178.635 176.117 0.062 0.000 1.136 625 I CA 1.385 62.716 61.300 0.052 0.000 1.425 625 I CB -0.381 37.646 38.000 0.045 0.000 1.079 625 I HN 0.440 nan 8.210 nan 0.000 0.425 626 E N 1.030 121.257 120.200 0.046 0.000 2.077 626 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 626 E C 2.297 178.921 176.600 0.040 0.000 0.989 626 E CA 1.320 57.743 56.400 0.039 0.000 0.800 626 E CB 0.187 29.901 29.700 0.023 0.000 0.746 626 E HN 0.268 nan 8.360 nan 0.000 0.452 627 V N 1.355 121.280 119.914 0.018 0.000 2.358 627 V HA -0.181 3.937 4.120 -0.004 0.000 0.246 627 V C 1.026 177.175 176.094 0.092 0.000 1.047 627 V CA 1.899 64.190 62.300 -0.014 0.000 1.035 627 V CB -0.217 31.512 31.823 -0.156 0.000 0.658 627 V HN 0.221 nan 8.190 nan 0.000 0.452 628 D N -0.366 120.127 120.400 0.154 0.000 2.491 628 D HA 0.214 4.851 4.640 -0.004 0.000 0.228 628 D C 1.772 178.252 176.300 0.299 0.000 1.183 628 D CA 0.587 54.773 54.000 0.310 0.000 0.827 628 D CB 0.387 41.317 40.800 0.216 0.000 0.989 628 D HN 0.451 nan 8.370 nan 0.000 0.494 629 K N 0.456 120.968 120.400 0.186 0.000 2.152 629 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 629 K C 1.459 178.146 176.600 0.145 0.000 1.048 629 K CA 1.274 57.646 56.287 0.142 0.000 0.933 629 K CB -0.524 32.030 32.500 0.090 0.000 0.721 629 K HN 0.047 nan 8.250 nan 0.000 0.447 630 D N -1.255 119.225 120.400 0.133 0.000 2.310 630 D HA -0.072 4.565 4.640 -0.004 0.000 0.212 630 D C 1.372 177.676 176.300 0.005 0.000 0.965 630 D CA 0.474 54.495 54.000 0.035 0.000 0.879 630 D CB -0.227 40.548 40.800 -0.043 0.000 0.921 630 D HN 0.751 nan 8.370 nan 0.000 0.510 631 W N 0.769 122.088 121.300 0.031 0.000 2.770 631 W HA 0.046 4.704 4.660 -0.003 0.000 0.256 631 W C 0.482 177.007 176.519 0.010 0.000 1.291 631 W CA 0.074 57.430 57.345 0.019 0.000 1.396 631 W CB 0.121 29.596 29.460 0.023 0.000 1.114 631 W HN -0.313 nan 8.180 nan 0.000 0.637 632 V N 4.747 124.798 119.914 0.228 0.000 2.446 632 V HA 0.054 4.172 4.120 -0.004 0.000 0.276 632 V C -1.382 174.783 176.094 0.118 0.000 1.030 632 V CA -1.606 60.781 62.300 0.144 0.000 1.033 632 V CB -0.351 31.538 31.823 0.111 0.000 0.993 632 V HN -0.219 nan 8.190 nan 0.000 0.477 633 P HA 0.223 nan 4.420 nan 0.000 0.274 633 P C -0.455 176.926 177.300 0.135 0.000 1.237 633 P CA -0.234 62.925 63.100 0.099 0.000 0.793 633 P CB 1.109 32.862 31.700 0.089 0.000 0.977 634 D N -1.004 119.464 120.400 0.113 0.000 2.469 634 D HA 0.211 4.848 4.640 -0.004 0.000 0.213 634 D C 0.640 176.991 176.300 0.085 0.000 1.135 634 D CA -0.312 53.768 54.000 0.133 0.000 0.834 634 D CB -0.372 40.490 40.800 0.103 0.000 1.009 634 D HN 0.335 nan 8.370 nan 0.000 0.507 635 A N 0.726 123.586 122.820 0.066 0.000 2.406 635 A HA 0.577 4.894 4.320 -0.004 0.000 0.243 635 A C 0.804 178.390 177.584 0.003 0.000 1.082 635 A CA -0.076 51.976 52.037 0.025 0.000 0.786 635 A CB 0.018 19.037 19.000 0.030 0.000 1.029 635 A HN 0.430 nan 8.150 nan 0.000 0.495 636 A N 0.414 123.203 122.820 -0.051 0.000 2.561 636 A HA 0.445 4.763 4.320 -0.004 0.000 0.251 636 A C 1.686 179.278 177.584 0.014 0.000 1.062 636 A CA 0.964 52.940 52.037 -0.100 0.000 0.761 636 A CB -1.147 17.809 19.000 -0.073 0.000 0.986 636 A HN 2.767 nan 8.150 nan 0.000 0.510 637 G N 2.041 110.876 108.800 0.058 0.000 2.205 637 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.261 637 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.261 637 G C 0.662 175.765 174.900 0.338 0.000 0.980 637 G CA 1.306 46.562 45.100 0.260 0.000 0.632 637 G HN 2.170 nan 8.290 nan 0.000 0.533 638 T N -1.087 113.649 114.554 0.304 0.000 2.874 638 T HA 0.796 5.143 4.350 -0.004 0.000 0.281 638 T C 0.314 175.187 174.700 0.288 0.000 0.994 638 T CA 0.853 63.102 62.100 0.248 0.000 1.015 638 T CB 2.092 71.056 68.868 0.160 0.000 1.028 638 T HN 1.894 nan 8.240 nan 0.000 0.523 639 S N 0.881 116.646 115.700 0.109 0.000 2.703 639 S HA 0.592 5.060 4.470 -0.004 0.000 0.273 639 S C -1.697 172.860 174.600 -0.072 0.000 1.178 639 S CA -1.144 57.000 58.200 -0.093 0.000 0.838 639 S CB 1.060 63.982 63.200 -0.463 0.000 1.178 639 S HN 0.995 nan 8.310 nan 0.000 0.494 640 L N 1.717 122.849 121.223 -0.152 0.000 2.319 640 L HA 0.631 4.969 4.340 -0.004 0.000 0.281 640 L C -1.381 175.447 176.870 -0.069 0.000 1.005 640 L CA -0.553 54.248 54.840 -0.066 0.000 0.828 640 L CB 1.194 43.231 42.059 -0.037 0.000 1.227 640 L HN 0.808 nan 8.230 nan 0.000 0.415 641 Y N 4.924 125.135 120.300 -0.148 0.000 2.336 641 Y HA 0.527 5.074 4.550 -0.005 0.000 0.335 641 Y C -0.618 175.227 175.900 -0.090 0.000 1.046 641 Y CA -0.237 57.795 58.100 -0.114 0.000 1.198 641 Y CB 1.034 39.407 38.460 -0.145 0.000 1.182 641 Y HN 0.377 nan 8.280 nan 0.000 0.502 642 V N 7.639 127.261 119.914 -0.486 0.000 2.394 642 V HA 0.421 4.539 4.120 -0.004 0.000 0.282 642 V C -0.495 175.302 176.094 -0.496 0.000 1.031 642 V CA -0.840 61.251 62.300 -0.349 0.000 0.881 642 V CB 1.228 32.903 31.823 -0.246 0.000 0.982 642 V HN 0.598 nan 8.190 nan 0.000 0.451 643 R N 6.876 127.239 120.500 -0.229 0.000 2.363 643 R HA 0.516 4.853 4.340 -0.004 0.000 0.297 643 R C -3.090 173.141 176.300 -0.115 0.000 1.208 643 R CA -2.083 53.939 56.100 -0.130 0.000 1.121 643 R CB 1.257 31.599 30.300 0.069 0.000 1.124 643 R HN 0.386 nan 8.270 nan 0.000 0.561 644 P HA 0.270 nan 4.420 nan 0.000 0.284 644 P C -1.137 176.022 177.300 -0.236 0.000 1.253 644 P CA -0.454 62.525 63.100 -0.202 0.000 0.800 644 P CB 1.590 33.186 31.700 -0.174 0.000 0.961 645 V N 3.646 123.291 119.914 -0.448 0.000 2.888 645 V HA 0.475 4.593 4.120 -0.004 0.000 0.309 645 V C -0.874 174.980 176.094 -0.399 0.000 1.114 645 V CA -0.650 61.358 62.300 -0.486 0.000 0.940 645 V CB 2.226 33.447 31.823 -1.003 0.000 1.021 645 V HN 0.305 nan 8.190 nan 0.000 0.426 646 L N 6.314 127.446 121.223 -0.151 0.000 2.376 646 L HA 0.806 5.143 4.340 -0.004 0.000 0.275 646 L C -0.716 176.185 176.870 0.052 0.000 0.987 646 L CA -0.143 54.687 54.840 -0.018 0.000 0.828 646 L CB 1.466 43.554 42.059 0.048 0.000 1.249 646 L HN 0.713 nan 8.230 nan 0.000 0.409 647 I N 1.091 121.727 120.570 0.110 0.000 2.785 647 I HA 0.892 5.059 4.170 -0.004 0.000 0.302 647 I C 0.361 176.551 176.117 0.122 0.000 1.069 647 I CA -0.922 60.458 61.300 0.132 0.000 1.045 647 I CB 2.133 40.246 38.000 0.189 0.000 1.236 647 I HN 0.678 nan 8.210 nan 0.000 0.429 648 G N 1.688 110.553 108.800 0.109 0.000 2.432 648 G HA2 0.231 4.189 3.960 -0.004 0.000 0.257 648 G HA3 0.231 4.189 3.960 -0.004 0.000 0.257 648 G C -0.241 174.724 174.900 0.107 0.000 1.238 648 G CA -0.227 44.936 45.100 0.104 0.000 0.838 648 G HN 0.769 nan 8.290 nan 0.000 0.547 649 N N -0.165 118.595 118.700 0.099 0.000 2.536 649 N HA 0.069 4.807 4.740 -0.004 0.000 0.286 649 N C -0.467 175.063 175.510 0.034 0.000 1.577 649 N CA -0.431 52.663 53.050 0.073 0.000 0.883 649 N CB 0.727 39.259 38.487 0.076 0.000 1.390 649 N HN 0.510 nan 8.380 nan 0.000 0.491 650 E N 1.404 121.623 120.200 0.032 0.000 2.223 650 E HA 0.215 4.562 4.350 -0.004 0.000 0.282 650 E C -2.119 174.437 176.600 -0.074 0.000 1.046 650 E CA -2.116 54.275 56.400 -0.015 0.000 0.857 650 E CB 0.856 30.568 29.700 0.020 0.000 1.055 650 E HN 0.161 nan 8.360 nan 0.000 0.409 651 P HA 0.059 nan 4.420 nan 0.000 0.228 651 P C -0.972 176.184 177.300 -0.241 0.000 1.748 651 P CA -0.004 62.871 63.100 -0.375 0.000 0.909 651 P CB 0.102 31.324 31.700 -0.797 0.000 1.882 652 S N 0.575 116.199 115.700 -0.127 0.000 2.540 652 S HA 0.399 4.866 4.470 -0.004 0.000 0.275 652 S C 0.527 175.107 174.600 -0.034 0.000 1.123 652 S CA -0.717 57.442 58.200 -0.069 0.000 0.907 652 S CB 1.083 64.262 63.200 -0.035 0.000 1.081 652 S HN 0.058 nan 8.310 nan 0.000 0.476 653 L N 3.097 124.314 121.223 -0.009 0.000 2.612 653 L HA 0.318 4.656 4.340 -0.004 0.000 0.230 653 L C 1.376 178.385 176.870 0.232 0.000 1.140 653 L CA -0.083 54.808 54.840 0.085 0.000 0.896 653 L CB -0.561 41.514 42.059 0.028 0.000 1.065 653 L HN 0.724 nan 8.230 nan 0.000 0.447 654 G N 0.144 109.014 108.800 0.117 0.000 2.372 654 G HA2 0.376 4.334 3.960 -0.004 0.000 0.283 654 G HA3 0.376 4.334 3.960 -0.004 0.000 0.283 654 G C -0.188 174.669 174.900 -0.073 0.000 1.177 654 G CA -0.305 44.802 45.100 0.012 0.000 0.842 654 G HN -0.091 nan 8.290 nan 0.000 0.503 655 V N 2.750 122.478 119.914 -0.311 0.000 2.326 655 V HA 0.394 4.511 4.120 -0.004 0.000 0.249 655 V C 0.436 176.417 176.094 -0.187 0.000 1.114 655 V CA 0.115 62.131 62.300 -0.472 0.000 1.028 655 V CB -0.979 30.487 31.823 -0.595 0.000 1.170 655 V HN 0.956 nan 8.190 nan 0.000 0.494 656 S N 2.707 118.357 115.700 -0.083 0.000 2.656 656 S HA 0.479 4.946 4.470 -0.004 0.000 0.273 656 S C -0.760 173.844 174.600 0.007 0.000 1.168 656 S CA -0.963 57.217 58.200 -0.034 0.000 0.817 656 S CB 1.651 64.838 63.200 -0.023 0.000 1.146 656 S HN 0.545 nan 8.310 nan 0.000 0.475 657 Q N 1.206 121.013 119.800 0.012 0.000 2.255 657 Q HA 0.280 4.617 4.340 -0.004 0.000 0.280 657 Q C -2.372 173.670 176.000 0.071 0.000 1.068 657 Q CA -1.221 54.603 55.803 0.034 0.000 0.911 657 Q CB -0.120 28.637 28.738 0.031 0.000 1.157 657 Q HN 0.356 nan 8.270 nan 0.000 0.380 658 P HA 0.039 nan 4.420 nan 0.000 0.268 658 P C -0.665 176.787 177.300 0.253 0.000 1.205 658 P CA 0.133 63.317 63.100 0.140 0.000 0.771 658 P CB 0.644 32.428 31.700 0.140 0.000 0.858 659 R N 1.325 121.913 120.500 0.147 0.000 2.362 659 R HA 0.211 4.549 4.340 -0.004 0.000 0.227 659 R C 0.671 176.903 176.300 -0.114 0.000 0.905 659 R CA 0.055 56.173 56.100 0.031 0.000 1.067 659 R CB 0.358 30.615 30.300 -0.071 0.000 1.078 659 R HN 0.368 nan 8.270 nan 0.000 0.516 660 R N 0.265 120.826 120.500 0.102 0.000 2.584 660 R HA 0.611 4.949 4.340 -0.004 0.000 0.276 660 R C -1.969 174.475 176.300 0.240 0.000 1.046 660 R CA -0.401 55.747 56.100 0.080 0.000 0.906 660 R CB 1.883 32.169 30.300 -0.023 0.000 1.215 660 R HN 0.080 nan 8.270 nan 0.000 0.449 661 A N 3.130 126.115 122.820 0.276 0.000 2.569 661 A HA 0.783 5.100 4.320 -0.004 0.000 0.290 661 A C -2.084 175.595 177.584 0.159 0.000 1.136 661 A CA -0.632 51.516 52.037 0.185 0.000 0.710 661 A CB 1.981 21.038 19.000 0.094 0.000 1.303 661 A HN 0.484 nan 8.150 nan 0.000 0.413 662 L N 0.364 121.692 121.223 0.176 0.000 2.470 662 L HA 0.629 4.966 4.340 -0.004 0.000 0.268 662 L C -1.403 175.626 176.870 0.265 0.000 0.964 662 L CA -0.134 54.838 54.840 0.220 0.000 0.839 662 L CB 1.769 43.945 42.059 0.195 0.000 1.276 662 L HN 0.725 nan 8.230 nan 0.000 0.403 663 L N 5.547 126.924 121.223 0.258 0.000 2.305 663 L HA 0.717 5.054 4.340 -0.004 0.000 0.284 663 L C -1.328 175.607 176.870 0.109 0.000 1.013 663 L CA -0.537 54.365 54.840 0.102 0.000 0.819 663 L CB 0.943 42.993 42.059 -0.015 0.000 1.227 663 L HN 0.649 nan 8.230 nan 0.000 0.417 664 F N 3.707 123.610 119.950 -0.079 0.000 2.599 664 F HA 0.842 5.365 4.527 -0.006 0.000 0.311 664 F C -1.579 174.170 175.800 -0.084 0.000 1.076 664 F CA -1.067 56.875 58.000 -0.097 0.000 0.937 664 F CB 1.460 40.401 39.000 -0.099 0.000 1.282 664 F HN 0.000 nan 8.300 nan 0.000 0.460 665 V N 4.094 124.051 119.914 0.072 0.000 2.577 665 V HA 0.595 4.713 4.120 -0.004 0.000 0.303 665 V C -0.157 176.006 176.094 0.116 0.000 1.042 665 V CA -0.735 61.563 62.300 -0.003 0.000 0.872 665 V CB 1.550 33.342 31.823 -0.053 0.000 0.998 665 V HN 0.907 nan 8.190 nan 0.000 0.423 666 I N 2.709 123.363 120.570 0.140 0.000 2.740 666 I HA 0.811 4.979 4.170 -0.004 0.000 0.303 666 I C -1.169 175.051 176.117 0.172 0.000 1.044 666 I CA -0.990 60.458 61.300 0.247 0.000 1.064 666 I CB 2.226 40.462 38.000 0.393 0.000 1.249 666 I HN 0.394 nan 8.210 nan 0.000 0.433 667 L N 3.714 125.035 121.223 0.163 0.000 2.354 667 L HA 0.689 5.026 4.340 -0.004 0.000 0.269 667 L C -1.178 175.672 176.870 -0.033 0.000 1.005 667 L CA -0.580 54.282 54.840 0.036 0.000 0.819 667 L CB 2.120 44.162 42.059 -0.028 0.000 1.311 667 L HN 0.680 nan 8.230 nan 0.000 0.423 668 C N 2.189 121.438 119.300 -0.085 0.000 2.446 668 C HA 0.452 4.909 4.460 -0.004 0.000 0.329 668 C C -2.524 172.369 174.990 -0.162 0.000 1.166 668 C CA -1.339 57.527 59.018 -0.252 0.000 1.341 668 C CB 2.048 29.555 27.740 -0.388 0.000 1.970 668 C HN 0.439 nan 8.230 nan 0.000 0.452 669 P HA 0.295 nan 4.420 nan 0.000 0.282 669 P C -0.551 176.709 177.300 -0.067 0.000 1.262 669 P CA 0.352 63.445 63.100 -0.012 0.000 0.773 669 P CB 1.049 32.818 31.700 0.115 0.000 0.879 670 V N 1.106 121.006 119.914 -0.023 0.000 2.769 670 V HA 0.896 5.013 4.120 -0.004 0.000 0.312 670 V C 0.356 176.488 176.094 0.064 0.000 1.061 670 V CA -0.799 61.502 62.300 0.002 0.000 0.931 670 V CB 1.653 33.506 31.823 0.050 0.000 1.010 670 V HN 0.602 nan 8.190 nan 0.000 0.433 671 G N 1.249 110.090 108.800 0.068 0.000 2.563 671 G HA2 0.621 4.579 3.960 -0.004 0.000 0.283 671 G HA3 0.621 4.579 3.960 -0.004 0.000 0.283 671 G C 0.171 175.135 174.900 0.107 0.000 1.309 671 G CA -0.424 44.721 45.100 0.074 0.000 1.022 671 G HN 1.664 nan 8.290 nan 0.000 0.501 672 A N -1.160 121.720 122.820 0.099 0.000 2.477 672 A HA 0.321 4.638 4.320 -0.004 0.000 0.246 672 A C 0.677 178.301 177.584 0.067 0.000 1.078 672 A CA -0.224 51.888 52.037 0.125 0.000 0.770 672 A CB 0.117 19.191 19.000 0.124 0.000 1.011 672 A HN 0.784 nan 8.150 nan 0.000 0.494 673 Y N 2.137 122.378 120.300 -0.098 0.000 2.293 673 Y HA 0.020 4.567 4.550 -0.005 0.000 0.291 673 Y C 0.110 175.726 175.900 -0.472 0.000 1.137 673 Y CA 1.478 59.366 58.100 -0.352 0.000 1.202 673 Y CB 0.042 38.170 38.460 -0.553 0.000 0.990 673 Y HN 0.558 nan 8.280 nan 0.000 0.537 674 F N 1.820 121.840 119.950 0.118 0.000 2.366 674 F HA 0.377 4.902 4.527 -0.004 0.000 0.357 674 F C -2.352 173.461 175.800 0.022 0.000 1.107 674 F CA -2.594 55.430 58.000 0.041 0.000 1.208 674 F CB 0.424 39.480 39.000 0.094 0.000 1.464 674 F HN -0.128 nan 8.300 nan 0.000 0.501 675 P HA 0.198 nan 4.420 nan 0.000 0.267 675 P C 0.870 178.216 177.300 0.076 0.000 1.205 675 P CA 0.751 63.895 63.100 0.075 0.000 0.765 675 P CB 0.957 32.672 31.700 0.024 0.000 0.828 676 G N 2.202 111.038 108.800 0.060 0.000 2.194 676 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.236 676 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.236 676 G C 0.911 175.835 174.900 0.040 0.000 0.987 676 G CA 0.219 45.343 45.100 0.039 0.000 0.635 676 G HN 1.041 nan 8.290 nan 0.000 0.520 677 G N -1.259 107.583 108.800 0.071 0.000 2.268 677 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.240 677 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.240 677 G C 0.544 175.454 174.900 0.018 0.000 1.010 677 G CA 0.721 45.854 45.100 0.056 0.000 0.618 677 G HN 1.830 nan 8.290 nan 0.000 0.516 678 S N 1.103 116.806 115.700 0.005 0.000 2.510 678 S HA 0.479 4.946 4.470 -0.004 0.000 0.279 678 S C 0.706 175.215 174.600 -0.152 0.000 1.284 678 S CA 0.098 58.263 58.200 -0.060 0.000 1.059 678 S CB 1.565 64.744 63.200 -0.035 0.000 0.901 678 S HN 1.484 nan 8.310 nan 0.000 0.491 679 V N 2.398 122.109 119.914 -0.337 0.000 2.555 679 V HA 0.674 4.792 4.120 -0.004 0.000 0.286 679 V C 0.305 176.149 176.094 -0.416 0.000 1.044 679 V CA -0.652 61.201 62.300 -0.746 0.000 1.026 679 V CB 0.396 31.797 31.823 -0.704 0.000 0.981 679 V HN 0.860 nan 8.190 nan 0.000 0.480 680 T N 3.681 118.039 114.554 -0.326 0.000 2.841 680 T HA 0.697 5.044 4.350 -0.004 0.000 0.283 680 T C -2.534 172.230 174.700 0.107 0.000 1.000 680 T CA -1.821 60.272 62.100 -0.012 0.000 0.977 680 T CB 2.135 71.072 68.868 0.116 0.000 0.979 680 T HN 0.735 nan 8.240 nan 0.000 0.446 681 P HA 0.498 nan 4.420 nan 0.000 0.278 681 P C -0.593 176.805 177.300 0.164 0.000 1.266 681 P CA -0.631 62.515 63.100 0.078 0.000 0.807 681 P CB 1.291 32.961 31.700 -0.049 0.000 1.094 682 V N -2.183 117.909 119.914 0.297 0.000 2.715 682 V HA 0.707 4.824 4.120 -0.004 0.000 0.310 682 V C -0.058 176.224 176.094 0.314 0.000 1.054 682 V CA -0.934 61.535 62.300 0.283 0.000 0.928 682 V CB 1.275 33.224 31.823 0.211 0.000 1.007 682 V HN 0.682 nan 8.190 nan 0.000 0.437 683 S N 4.290 120.118 115.700 0.213 0.000 2.525 683 S HA 0.843 5.310 4.470 -0.004 0.000 0.290 683 S C -0.614 174.001 174.600 0.024 0.000 1.152 683 S CA -0.779 57.446 58.200 0.042 0.000 1.072 683 S CB 1.147 64.353 63.200 0.009 0.000 1.027 683 S HN 0.790 nan 8.310 nan 0.000 0.500 684 L N 2.315 123.528 121.223 -0.016 0.000 2.346 684 L HA 0.590 4.927 4.340 -0.004 0.000 0.274 684 L C -0.829 176.016 176.870 -0.042 0.000 1.007 684 L CA -1.154 53.667 54.840 -0.032 0.000 0.818 684 L CB 1.657 43.696 42.059 -0.033 0.000 1.284 684 L HN 0.590 nan 8.230 nan 0.000 0.424 685 L N 2.739 123.923 121.223 -0.065 0.000 2.264 685 L HA 0.675 5.013 4.340 -0.004 0.000 0.289 685 L C -0.084 176.760 176.870 -0.043 0.000 1.044 685 L CA 0.035 54.852 54.840 -0.038 0.000 0.807 685 L CB 1.246 43.280 42.059 -0.042 0.000 1.192 685 L HN 0.696 nan 8.230 nan 0.000 0.425 686 A N 4.275 127.116 122.820 0.035 0.000 2.508 686 A HA 0.510 4.827 4.320 -0.004 0.000 0.336 686 A C -1.007 176.662 177.584 0.142 0.000 1.360 686 A CA -0.529 51.552 52.037 0.073 0.000 0.841 686 A CB -0.041 19.008 19.000 0.082 0.000 1.136 686 A HN 0.643 nan 8.150 nan 0.000 0.489 687 D N 4.006 124.461 120.400 0.091 0.000 2.481 687 D HA 0.359 4.996 4.640 -0.004 0.000 0.246 687 D C -1.797 174.477 176.300 -0.043 0.000 1.109 687 D CA -1.715 52.294 54.000 0.015 0.000 0.845 687 D CB 2.305 43.130 40.800 0.041 0.000 1.160 687 D HN 0.229 nan 8.370 nan 0.000 0.534 688 P HA -0.057 nan 4.420 nan 0.000 0.228 688 P C 0.939 178.190 177.300 -0.080 0.000 1.151 688 P CA 0.330 63.339 63.100 -0.152 0.000 0.770 688 P CB 0.323 31.820 31.700 -0.338 0.000 0.786 689 A N -0.637 122.033 122.820 -0.250 0.000 2.121 689 A HA -0.012 4.305 4.320 -0.004 0.000 0.218 689 A C 0.878 178.295 177.584 -0.278 0.000 1.154 689 A CA 0.477 52.306 52.037 -0.348 0.000 0.679 689 A CB -1.069 17.571 19.000 -0.601 0.000 0.795 689 A HN 0.176 nan 8.150 nan 0.000 0.458 690 F N 0.635 120.670 119.950 0.140 0.000 2.411 690 F HA 0.506 5.030 4.527 -0.005 0.000 0.352 690 F C -0.192 175.842 175.800 0.389 0.000 1.123 690 F CA -0.922 57.228 58.000 0.249 0.000 1.044 690 F CB 1.315 40.438 39.000 0.205 0.000 1.135 690 F HN -0.086 nan 8.300 nan 0.000 0.461 691 I N 4.036 124.937 120.570 0.551 0.000 2.436 691 I HA 0.308 4.476 4.170 -0.004 0.000 0.289 691 I C 0.784 177.047 176.117 0.245 0.000 1.010 691 I CA -0.500 61.078 61.300 0.462 0.000 1.098 691 I CB 1.767 40.047 38.000 0.466 0.000 1.266 691 I HN 0.748 nan 8.210 nan 0.000 0.434 692 R N 3.948 124.440 120.500 -0.012 0.000 2.080 692 R HA 0.328 4.665 4.340 -0.004 0.000 0.222 692 R C 0.398 176.539 176.300 -0.264 0.000 1.107 692 R CA 0.904 56.675 56.100 -0.548 0.000 0.980 692 R CB 0.585 30.188 30.300 -1.162 0.000 0.879 692 R HN 0.798 nan 8.270 nan 0.000 0.439 693 A N -1.137 121.634 122.820 -0.082 0.000 2.602 693 A HA 0.454 4.771 4.320 -0.004 0.000 0.290 693 A C -2.102 175.568 177.584 0.143 0.000 1.114 693 A CA -0.735 51.290 52.037 -0.021 0.000 0.683 693 A CB 0.990 19.895 19.000 -0.159 0.000 1.281 693 A HN 0.282 nan 8.150 nan 0.000 0.416 694 W N 0.912 122.159 121.300 -0.089 0.000 2.950 694 W HA 0.543 5.201 4.660 -0.003 0.000 0.340 694 W C -1.318 175.154 176.519 -0.079 0.000 1.139 694 W CA -0.487 56.866 57.345 0.013 0.000 1.188 694 W CB 1.891 31.440 29.460 0.149 0.000 1.426 694 W HN 0.601 nan 8.180 nan 0.000 0.531 695 V N 3.712 123.607 119.914 -0.032 0.000 2.529 695 V HA 0.313 4.431 4.120 -0.004 0.000 0.292 695 V C 1.025 177.246 176.094 0.212 0.000 1.028 695 V CA 2.214 64.517 62.300 0.004 0.000 1.074 695 V CB 0.371 32.175 31.823 -0.032 0.000 0.958 695 V HN 0.977 nan 8.190 nan 0.000 0.481 696 G N 3.555 112.438 108.800 0.138 0.000 2.179 696 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.220 696 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.220 696 G C 0.450 175.435 174.900 0.141 0.000 0.990 696 G CA 0.023 45.212 45.100 0.148 0.000 0.646 696 G HN 1.237 nan 8.290 nan 0.000 0.517 697 G N -0.932 107.957 108.800 0.148 0.000 2.695 697 G HA2 0.667 4.625 3.960 -0.004 0.000 0.213 697 G HA3 0.667 4.625 3.960 -0.004 0.000 0.213 697 G C 0.979 175.952 174.900 0.121 0.000 1.406 697 G CA 0.954 46.126 45.100 0.120 0.000 1.049 697 G HN 1.324 nan 8.290 nan 0.000 0.573 698 V N -2.628 117.351 119.914 0.109 0.000 3.078 698 V HA 0.454 4.572 4.120 -0.004 0.000 0.344 698 V C 1.673 177.859 176.094 0.153 0.000 1.409 698 V CA 0.570 62.992 62.300 0.203 0.000 1.146 698 V CB 0.298 32.184 31.823 0.107 0.000 1.126 698 V HN 0.777 nan 8.190 nan 0.000 0.513 699 G N 2.506 111.315 108.800 0.016 0.000 2.509 699 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.218 699 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.218 699 G C 1.017 175.850 174.900 -0.113 0.000 1.124 699 G CA 0.992 46.038 45.100 -0.091 0.000 0.776 699 G HN 0.870 nan 8.290 nan 0.000 0.547 700 N N -1.756 116.857 118.700 -0.145 0.000 2.383 700 N HA 0.159 4.896 4.740 -0.004 0.000 0.192 700 N C -0.509 174.729 175.510 -0.454 0.000 1.141 700 N CA -0.291 52.571 53.050 -0.314 0.000 0.851 700 N CB -0.007 38.240 38.487 -0.401 0.000 0.976 700 N HN 0.307 nan 8.380 nan 0.000 0.465 701 Y N 0.381 120.642 120.300 -0.064 0.000 2.485 701 Y HA 0.338 4.886 4.550 -0.002 0.000 0.345 701 Y C 0.100 175.968 175.900 -0.053 0.000 0.998 701 Y CA -1.260 56.805 58.100 -0.059 0.000 1.059 701 Y CB 1.695 40.129 38.460 -0.043 0.000 1.234 701 Y HN -0.191 nan 8.280 nan 0.000 0.461 702 K N 3.814 124.237 120.400 0.039 0.000 2.307 702 K HA 0.345 4.663 4.320 -0.004 0.000 0.240 702 K C -1.310 175.196 176.600 -0.156 0.000 1.214 702 K CA 0.036 56.230 56.287 -0.155 0.000 1.149 702 K CB -0.466 31.747 32.500 -0.478 0.000 1.668 702 K HN 0.552 nan 8.250 nan 0.000 0.314 703 L N 0.275 121.596 121.223 0.164 0.000 2.325 703 L HA 0.310 4.647 4.340 -0.004 0.000 0.278 703 L C 1.726 178.900 176.870 0.507 0.000 1.023 703 L CA -0.730 54.255 54.840 0.241 0.000 0.811 703 L CB 1.602 43.750 42.059 0.149 0.000 1.249 703 L HN 0.487 nan 8.230 nan 0.000 0.431 704 G N 1.774 110.879 108.800 0.509 0.000 2.469 704 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.220 704 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.220 704 G C 1.384 176.517 174.900 0.387 0.000 1.136 704 G CA 0.981 46.388 45.100 0.512 0.000 0.759 704 G HN 0.927 nan 8.290 nan 0.000 0.562 705 G N 0.555 109.492 108.800 0.228 0.000 2.485 705 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.221 705 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.221 705 G C 1.587 176.499 174.900 0.020 0.000 1.115 705 G CA 1.058 46.227 45.100 0.115 0.000 0.751 705 G HN 0.603 nan 8.290 nan 0.000 0.567 706 N N -1.170 117.486 118.700 -0.073 0.000 2.494 706 N HA 0.037 4.774 4.740 -0.004 0.000 0.182 706 N C 1.360 176.471 175.510 -0.666 0.000 1.076 706 N CA 0.462 53.263 53.050 -0.415 0.000 0.908 706 N CB -0.014 38.104 38.487 -0.614 0.000 0.967 706 N HN 0.483 nan 8.380 nan 0.000 0.449 707 Y N -0.298 120.047 120.300 0.075 0.000 2.464 707 Y HA 0.274 4.821 4.550 -0.005 0.000 0.288 707 Y C 2.554 178.489 175.900 0.059 0.000 1.133 707 Y CA 0.199 58.344 58.100 0.075 0.000 1.223 707 Y CB -0.665 37.864 38.460 0.114 0.000 1.187 707 Y HN -0.055 nan 8.280 nan 0.000 0.539 708 G N 1.584 110.483 108.800 0.164 0.000 2.513 708 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.219 708 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.219 708 G C -0.656 174.290 174.900 0.076 0.000 1.160 708 G CA 1.078 46.242 45.100 0.107 0.000 0.767 708 G HN 0.295 nan 8.290 nan 0.000 0.571 709 P HA -0.010 nan 4.420 nan 0.000 0.228 709 P C 2.032 179.383 177.300 0.085 0.000 1.151 709 P CA 1.712 64.842 63.100 0.051 0.000 0.770 709 P CB -0.100 31.613 31.700 0.022 0.000 0.786 710 T N -4.682 109.933 114.554 0.102 0.000 3.067 710 T HA -0.013 4.334 4.350 -0.004 0.000 0.261 710 T C 1.709 176.504 174.700 0.160 0.000 1.110 710 T CA 0.392 62.625 62.100 0.221 0.000 1.113 710 T CB -1.159 67.882 68.868 0.289 0.000 0.917 710 T HN -0.141 nan 8.240 nan 0.000 0.499 711 V N 1.484 121.462 119.914 0.106 0.000 2.287 711 V HA -0.103 4.014 4.120 -0.004 0.000 0.248 711 V C 2.566 178.673 176.094 0.021 0.000 1.053 711 V CA 1.698 64.038 62.300 0.067 0.000 1.027 711 V CB -0.874 30.985 31.823 0.061 0.000 0.646 711 V HN 0.421 nan 8.190 nan 0.000 0.447 712 L N -0.142 121.087 121.223 0.010 0.000 2.093 712 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 712 L C 2.281 179.077 176.870 -0.124 0.000 1.085 712 L CA 1.682 56.506 54.840 -0.027 0.000 0.755 712 L CB -0.381 41.681 42.059 0.004 0.000 0.904 712 L HN 0.154 nan 8.230 nan 0.000 0.435 713 V N -0.740 119.057 119.914 -0.195 0.000 2.427 713 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 713 V C 2.497 178.374 176.094 -0.362 0.000 1.051 713 V CA 1.609 63.603 62.300 -0.509 0.000 1.048 713 V CB -0.698 30.832 31.823 -0.487 0.000 0.666 713 V HN 0.531 nan 8.190 nan 0.000 0.456 714 Q N 0.473 120.176 119.800 -0.162 0.000 2.119 714 Q HA -0.204 4.133 4.340 -0.004 0.000 0.201 714 Q C 2.180 178.129 176.000 -0.086 0.000 0.972 714 Q CA 1.772 57.513 55.803 -0.104 0.000 0.847 714 Q CB -0.375 28.359 28.738 -0.007 0.000 0.903 714 Q HN 0.682 nan 8.270 nan 0.000 0.433 715 Q N -0.479 119.279 119.800 -0.070 0.000 2.167 715 Q HA -0.174 4.163 4.340 -0.004 0.000 0.202 715 Q C 1.749 177.718 176.000 -0.051 0.000 0.970 715 Q CA 1.360 57.137 55.803 -0.043 0.000 0.855 715 Q CB -0.001 28.722 28.738 -0.024 0.000 0.911 715 Q HN 0.363 nan 8.270 nan 0.000 0.438 716 E N 0.804 120.949 120.200 -0.092 0.000 2.152 716 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 716 E C 1.696 178.264 176.600 -0.053 0.000 0.983 716 E CA 1.182 57.544 56.400 -0.062 0.000 0.818 716 E CB -0.119 29.526 29.700 -0.091 0.000 0.758 716 E HN 0.317 nan 8.360 nan 0.000 0.467 717 A N 0.391 123.149 122.820 -0.103 0.000 1.898 717 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 717 A C 2.249 179.811 177.584 -0.038 0.000 1.181 717 A CA 1.263 53.253 52.037 -0.079 0.000 0.620 717 A CB -0.658 18.266 19.000 -0.127 0.000 0.819 717 A HN 0.332 nan 8.150 nan 0.000 0.442 718 L N -0.853 120.350 121.223 -0.034 0.000 2.093 718 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 718 L C 2.596 179.464 176.870 -0.003 0.000 1.085 718 L CA 1.746 56.578 54.840 -0.012 0.000 0.755 718 L CB -0.359 41.694 42.059 -0.011 0.000 0.904 718 L HN 0.421 nan 8.230 nan 0.000 0.435 719 K N 0.358 120.756 120.400 -0.003 0.000 2.148 719 K HA -0.102 4.215 4.320 -0.004 0.000 0.204 719 K C 1.892 178.499 176.600 0.011 0.000 1.050 719 K CA 0.988 57.279 56.287 0.006 0.000 0.942 719 K CB 0.148 32.654 32.500 0.010 0.000 0.724 719 K HN 0.200 nan 8.250 nan 0.000 0.446 720 R N -0.622 119.884 120.500 0.010 0.000 2.320 720 R HA 0.052 4.389 4.340 -0.004 0.000 0.211 720 R C 0.599 176.906 176.300 0.013 0.000 0.931 720 R CA 0.619 56.727 56.100 0.014 0.000 1.071 720 R CB 0.454 30.765 30.300 0.019 0.000 1.025 720 R HN 0.465 nan 8.270 nan 0.000 0.495 721 G N 0.758 109.566 108.800 0.013 0.000 2.136 721 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.242 721 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.242 721 G C 0.125 175.039 174.900 0.023 0.000 0.989 721 G CA -0.023 45.090 45.100 0.020 0.000 0.682 721 G HN 0.362 nan 8.290 nan 0.000 0.522 722 C N -0.495 118.812 119.300 0.011 0.000 2.397 722 C HA 0.678 5.135 4.460 -0.004 0.000 0.343 722 C C 1.605 176.602 174.990 0.012 0.000 1.188 722 C CA -0.421 58.604 59.018 0.011 0.000 1.992 722 C CB 1.740 29.473 27.740 -0.011 0.000 2.358 722 C HN 0.517 nan 8.230 nan 0.000 0.518 723 E N -0.133 120.087 120.200 0.033 0.000 2.122 723 E HA -0.011 4.337 4.350 -0.004 0.000 0.190 723 E C 0.487 177.097 176.600 0.016 0.000 0.977 723 E CA 1.110 57.532 56.400 0.036 0.000 0.820 723 E CB 0.180 29.922 29.700 0.070 0.000 0.770 723 E HN 0.657 nan 8.360 nan 0.000 0.462 724 Q N -0.991 118.811 119.800 0.002 0.000 2.605 724 Q HA 0.517 4.854 4.340 -0.004 0.000 0.296 724 Q C -1.390 174.537 176.000 -0.122 0.000 1.056 724 Q CA -0.927 54.857 55.803 -0.031 0.000 0.778 724 Q CB 2.845 31.596 28.738 0.022 0.000 1.497 724 Q HN -0.124 nan 8.270 nan 0.000 0.443 725 V N 1.780 121.551 119.914 -0.237 0.000 2.435 725 V HA 0.305 4.422 4.120 -0.004 0.000 0.290 725 V C -0.849 174.930 176.094 -0.524 0.000 1.030 725 V CA -0.678 61.318 62.300 -0.506 0.000 0.881 725 V CB 1.306 32.513 31.823 -1.026 0.000 0.983 725 V HN 0.497 nan 8.190 nan 0.000 0.445 726 L N 5.883 126.891 121.223 -0.360 0.000 2.255 726 L HA 0.495 4.832 4.340 -0.004 0.000 0.289 726 L C -0.796 175.965 176.870 -0.182 0.000 1.046 726 L CA -0.289 54.439 54.840 -0.187 0.000 0.816 726 L CB 0.380 42.387 42.059 -0.087 0.000 1.197 726 L HN 0.643 nan 8.230 nan 0.000 0.427 727 W N 6.814 128.143 121.300 0.048 0.000 2.485 727 W HA 0.417 5.075 4.660 -0.004 0.000 0.315 727 W C -0.355 176.205 176.519 0.069 0.000 1.304 727 W CA -0.432 56.956 57.345 0.071 0.000 1.345 727 W CB 0.267 29.761 29.460 0.056 0.000 1.368 727 W HN 0.342 nan 8.180 nan 0.000 0.497 728 L N 3.916 125.322 121.223 0.305 0.000 2.343 728 L HA 0.506 4.843 4.340 -0.004 0.000 0.275 728 L C -0.641 176.407 176.870 0.297 0.000 1.056 728 L CA -1.299 53.667 54.840 0.211 0.000 0.804 728 L CB 0.850 42.947 42.059 0.063 0.000 1.203 728 L HN 0.317 nan 8.230 nan 0.000 0.440 729 Y N 0.962 121.315 120.300 0.089 0.000 2.492 729 Y HA 0.644 5.191 4.550 -0.005 0.000 0.346 729 Y C 0.278 176.178 175.900 0.001 0.000 0.997 729 Y CA -0.025 58.089 58.100 0.024 0.000 1.025 729 Y CB 1.983 40.414 38.460 -0.048 0.000 1.263 729 Y HN 0.763 nan 8.280 nan 0.000 0.454 730 G N 5.633 113.928 108.800 -0.841 0.000 2.829 730 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.628 730 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.628 730 G C -2.202 172.596 174.900 -0.171 0.000 1.412 730 G CA -0.485 44.233 45.100 -0.637 0.000 0.864 730 G HN 0.580 nan 8.290 nan 0.000 0.544 731 P HA 0.033 nan 4.420 nan 0.000 0.226 731 P C 0.857 178.028 177.300 -0.215 0.000 1.153 731 P CA 1.751 64.787 63.100 -0.106 0.000 0.777 731 P CB 0.020 31.664 31.700 -0.094 0.000 0.794 732 D N -1.772 118.539 120.400 -0.148 0.000 2.339 732 D HA -0.102 4.535 4.640 -0.004 0.000 0.217 732 D C -0.022 176.258 176.300 -0.034 0.000 1.050 732 D CA -0.405 53.517 54.000 -0.130 0.000 0.856 732 D CB -1.626 39.136 40.800 -0.063 0.000 0.922 732 D HN 0.315 nan 8.370 nan 0.000 0.518 733 H N 0.379 119.448 119.070 -0.002 0.000 2.680 733 H HA -0.157 4.396 4.556 -0.005 0.000 0.328 733 H C -0.522 174.814 175.328 0.014 0.000 1.139 733 H CA -0.032 56.033 56.048 0.028 0.000 1.124 733 H CB -1.729 28.079 29.762 0.077 0.000 1.584 733 H HN 0.374 nan 8.280 nan 0.000 0.410 734 Q N 1.327 121.213 119.800 0.142 0.000 2.313 734 Q HA 0.224 4.561 4.340 -0.004 0.000 0.266 734 Q C 0.007 176.065 176.000 0.097 0.000 0.989 734 Q CA -0.505 55.360 55.803 0.103 0.000 0.890 734 Q CB 0.976 29.788 28.738 0.123 0.000 1.200 734 Q HN 0.223 nan 8.270 nan 0.000 0.396 735 L N 2.682 123.926 121.223 0.034 0.000 2.361 735 L HA 0.062 4.400 4.340 -0.004 0.000 0.278 735 L C 1.328 178.204 176.870 0.011 0.000 1.113 735 L CA 0.627 55.474 54.840 0.012 0.000 0.849 735 L CB 0.858 42.885 42.059 -0.053 0.000 1.155 735 L HN 0.867 nan 8.230 nan 0.000 0.452 736 T N -0.892 113.698 114.554 0.060 0.000 3.205 736 T HA 0.334 4.681 4.350 -0.004 0.000 0.238 736 T C 0.460 175.174 174.700 0.024 0.000 0.974 736 T CA -0.213 61.901 62.100 0.022 0.000 1.246 736 T CB 0.397 69.280 68.868 0.025 0.000 1.007 736 T HN 0.372 nan 8.240 nan 0.000 0.414 737 E N 0.301 120.588 120.200 0.144 0.000 2.416 737 E HA 0.630 4.977 4.350 -0.004 0.000 0.273 737 E C -1.664 175.106 176.600 0.284 0.000 0.935 737 E CA -0.817 55.697 56.400 0.189 0.000 0.784 737 E CB 2.997 32.816 29.700 0.197 0.000 1.301 737 E HN 0.129 nan 8.360 nan 0.000 0.454 738 V N 1.987 122.031 119.914 0.218 0.000 2.304 738 V HA 0.414 4.532 4.120 -0.004 0.000 0.278 738 V C 0.882 177.103 176.094 0.211 0.000 1.018 738 V CA 0.564 62.958 62.300 0.157 0.000 0.814 738 V CB 0.281 32.166 31.823 0.105 0.000 1.021 738 V HN 0.989 nan 8.190 nan 0.000 0.440 739 G N 5.392 114.355 108.800 0.273 0.000 2.620 739 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.315 739 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.315 739 G C 0.790 175.942 174.900 0.421 0.000 1.179 739 G CA 0.852 46.162 45.100 0.351 0.000 0.971 739 G HN 1.338 nan 8.290 nan 0.000 0.544 740 T N -1.703 113.007 114.554 0.260 0.000 3.293 740 T HA 0.730 5.078 4.350 -0.004 0.000 0.276 740 T C 0.356 175.146 174.700 0.150 0.000 1.003 740 T CA 0.363 62.606 62.100 0.239 0.000 0.916 740 T CB -0.107 68.908 68.868 0.245 0.000 1.134 740 T HN 0.557 nan 8.240 nan 0.000 0.530 741 M N 1.403 121.087 119.600 0.139 0.000 2.591 741 M HA 0.474 4.952 4.480 -0.004 0.000 0.306 741 M C -0.581 175.779 176.300 0.101 0.000 1.190 741 M CA -0.925 54.434 55.300 0.099 0.000 0.889 741 M CB 1.948 34.598 32.600 0.083 0.000 1.728 741 M HN -0.017 nan 8.290 nan 0.000 0.458 742 N N 1.508 120.261 118.700 0.090 0.000 2.530 742 N HA 0.440 5.178 4.740 -0.004 0.000 0.277 742 N C -1.232 174.309 175.510 0.052 0.000 1.168 742 N CA -0.169 52.905 53.050 0.039 0.000 0.979 742 N CB 1.702 40.205 38.487 0.026 0.000 1.141 742 N HN 0.607 nan 8.380 nan 0.000 0.459 743 I N 1.395 121.910 120.570 -0.091 0.000 2.392 743 I HA 0.399 4.567 4.170 -0.004 0.000 0.295 743 I C -1.186 174.706 176.117 -0.376 0.000 0.985 743 I CA -0.554 60.672 61.300 -0.123 0.000 1.221 743 I CB 0.519 38.455 38.000 -0.107 0.000 1.366 743 I HN 0.262 nan 8.210 nan 0.000 0.467 744 F N 5.620 125.278 119.950 -0.488 0.000 2.551 744 F HA 0.591 5.115 4.527 -0.004 0.000 0.316 744 F C -0.586 174.797 175.800 -0.696 0.000 1.089 744 F CA -0.636 56.939 58.000 -0.708 0.000 0.915 744 F CB 2.142 40.362 39.000 -1.299 0.000 1.186 744 F HN -0.014 nan 8.300 nan 0.000 0.456 745 V N 3.060 122.745 119.914 -0.382 0.000 2.531 745 V HA 0.280 4.397 4.120 -0.004 0.000 0.301 745 V C -1.550 174.402 176.094 -0.238 0.000 1.034 745 V CA -0.967 61.082 62.300 -0.420 0.000 0.865 745 V CB 1.799 33.112 31.823 -0.850 0.000 0.995 745 V HN 0.549 nan 8.190 nan 0.000 0.424 746 Y N 7.242 127.466 120.300 -0.127 0.000 2.369 746 Y HA 0.738 5.286 4.550 -0.004 0.000 0.337 746 Y C -0.894 175.092 175.900 0.145 0.000 0.961 746 Y CA -1.516 56.605 58.100 0.036 0.000 1.186 746 Y CB 1.003 39.556 38.460 0.156 0.000 1.139 746 Y HN 0.780 nan 8.280 nan 0.000 0.494 747 W N 2.610 123.847 121.300 -0.106 0.000 2.961 747 W HA 0.660 5.317 4.660 -0.004 0.000 0.368 747 W C -1.843 174.593 176.519 -0.139 0.000 1.213 747 W CA -1.766 55.492 57.345 -0.144 0.000 1.173 747 W CB 0.224 29.682 29.460 -0.003 0.000 1.487 747 W HN 0.245 nan 8.180 nan 0.000 0.585 748 T N 2.171 116.757 114.554 0.052 0.000 2.743 748 T HA 0.228 4.576 4.350 -0.004 0.000 0.292 748 T C -0.419 174.114 174.700 -0.278 0.000 0.972 748 T CA 0.042 62.097 62.100 -0.074 0.000 0.967 748 T CB 0.008 68.832 68.868 -0.074 0.000 0.926 748 T HN 0.451 nan 8.240 nan 0.000 0.459 749 H N 1.899 120.717 119.070 -0.420 0.000 2.730 749 H HA 0.119 4.673 4.556 -0.004 0.000 0.376 749 H C 1.398 176.491 175.328 -0.392 0.000 1.299 749 H CA -0.018 55.667 56.048 -0.605 0.000 1.447 749 H CB 0.713 30.282 29.762 -0.322 0.000 1.493 749 H HN 0.688 nan 8.280 nan 0.000 0.619 750 E N 0.004 119.597 120.200 -1.012 0.000 2.331 750 E HA -0.158 4.190 4.350 -0.004 0.000 0.199 750 E C 0.462 176.840 176.600 -0.370 0.000 1.008 750 E CA 1.235 57.253 56.400 -0.636 0.000 0.843 750 E CB 0.085 29.385 29.700 -0.667 0.000 0.761 750 E HN 0.636 nan 8.360 nan 0.000 0.507 751 D N -1.048 119.176 120.400 -0.294 0.000 2.328 751 D HA 0.066 4.703 4.640 -0.004 0.000 0.221 751 D C 1.228 177.493 176.300 -0.057 0.000 1.072 751 D CA 0.537 54.473 54.000 -0.106 0.000 0.850 751 D CB 0.300 41.096 40.800 -0.007 0.000 0.922 751 D HN 0.145 nan 8.370 nan 0.000 0.516 752 G N -0.526 108.225 108.800 -0.083 0.000 2.179 752 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.260 752 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.260 752 G C 0.102 175.000 174.900 -0.003 0.000 0.977 752 G CA 0.280 45.351 45.100 -0.047 0.000 0.641 752 G HN 0.396 nan 8.290 nan 0.000 0.533 753 V N 1.597 121.531 119.914 0.034 0.000 2.439 753 V HA 0.618 4.735 4.120 -0.004 0.000 0.282 753 V C 0.747 176.902 176.094 0.101 0.000 1.039 753 V CA -0.809 61.539 62.300 0.080 0.000 0.913 753 V CB 1.644 33.532 31.823 0.108 0.000 0.983 753 V HN 0.431 nan 8.190 nan 0.000 0.460 754 L N 6.164 127.456 121.223 0.114 0.000 2.410 754 L HA 0.403 4.740 4.340 -0.004 0.000 0.273 754 L C 0.207 177.224 176.870 0.246 0.000 1.144 754 L CA 0.706 55.616 54.840 0.116 0.000 0.863 754 L CB -0.013 42.102 42.059 0.093 0.000 1.140 754 L HN 0.942 nan 8.230 nan 0.000 0.463 755 E N 4.007 124.372 120.200 0.276 0.000 2.433 755 E HA 0.573 4.920 4.350 -0.004 0.000 0.278 755 E C -1.747 175.123 176.600 0.450 0.000 0.976 755 E CA -1.113 55.527 56.400 0.400 0.000 0.793 755 E CB 1.589 31.494 29.700 0.341 0.000 1.311 755 E HN 0.410 nan 8.360 nan 0.000 0.460 756 L N 1.945 123.443 121.223 0.458 0.000 2.325 756 L HA 0.622 4.959 4.340 -0.004 0.000 0.281 756 L C -1.520 175.523 176.870 0.287 0.000 1.004 756 L CA -0.793 54.290 54.840 0.406 0.000 0.823 756 L CB 1.593 43.958 42.059 0.509 0.000 1.236 756 L HN 0.560 nan 8.230 nan 0.000 0.415 757 V N 4.686 124.658 119.914 0.098 0.000 2.769 757 V HA 0.817 4.935 4.120 -0.004 0.000 0.312 757 V C -0.710 175.223 176.094 -0.269 0.000 1.061 757 V CA 0.024 62.300 62.300 -0.040 0.000 0.931 757 V CB 2.392 34.207 31.823 -0.014 0.000 1.010 757 V HN 0.933 nan 8.190 nan 0.000 0.433 758 T N 6.273 120.615 114.554 -0.353 0.000 2.916 758 T HA 0.614 4.961 4.350 -0.004 0.000 0.305 758 T C -3.031 171.454 174.700 -0.358 0.000 1.119 758 T CA -1.474 60.258 62.100 -0.614 0.000 1.008 758 T CB 2.249 70.403 68.868 -1.191 0.000 1.129 758 T HN 0.552 nan 8.240 nan 0.000 0.480 759 P HA 0.235 nan 4.420 nan 0.000 0.268 759 P C -2.441 174.753 177.300 -0.177 0.000 1.205 759 P CA -0.878 62.104 63.100 -0.195 0.000 0.771 759 P CB 0.081 31.679 31.700 -0.170 0.000 0.858 760 P HA 0.116 nan 4.420 nan 0.000 0.276 760 P C -0.453 176.777 177.300 -0.117 0.000 1.252 760 P CA -0.110 62.925 63.100 -0.108 0.000 0.802 760 P CB 0.718 32.374 31.700 -0.074 0.000 1.035 761 L N 2.377 123.533 121.223 -0.110 0.000 2.384 761 L HA 0.096 4.433 4.340 -0.004 0.000 0.258 761 L C 1.360 178.161 176.870 -0.115 0.000 1.266 761 L CA -0.101 54.665 54.840 -0.123 0.000 1.162 761 L CB -1.121 40.867 42.059 -0.119 0.000 1.375 761 L HN 0.411 nan 8.230 nan 0.000 0.420 762 N N 0.557 119.184 118.700 -0.122 0.000 2.280 762 N HA 0.080 4.817 4.740 -0.004 0.000 0.192 762 N C 1.078 176.510 175.510 -0.131 0.000 1.109 762 N CA 0.598 53.582 53.050 -0.110 0.000 0.855 762 N CB 0.947 39.376 38.487 -0.097 0.000 0.974 762 N HN 0.492 nan 8.380 nan 0.000 0.482 763 G N -0.898 107.805 108.800 -0.162 0.000 2.284 763 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.201 763 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.201 763 G C 0.518 175.291 174.900 -0.211 0.000 0.998 763 G CA 0.144 45.144 45.100 -0.167 0.000 0.651 763 G HN 0.232 nan 8.290 nan 0.000 0.489 764 V N 1.564 121.311 119.914 -0.278 0.000 3.644 764 V HA 0.417 4.535 4.120 -0.004 0.000 0.267 764 V C 0.836 176.779 176.094 -0.252 0.000 1.277 764 V CA 0.156 62.250 62.300 -0.344 0.000 1.096 764 V CB 0.203 31.677 31.823 -0.581 0.000 0.828 764 V HN 0.342 nan 8.190 nan 0.000 0.446 765 I N 1.975 122.418 120.570 -0.212 0.000 2.377 765 I HA 0.347 4.514 4.170 -0.004 0.000 0.293 765 I C -0.319 175.697 176.117 -0.168 0.000 0.987 765 I CA -0.796 60.400 61.300 -0.173 0.000 1.185 765 I CB 1.668 39.571 38.000 -0.162 0.000 1.341 765 I HN 0.031 nan 8.210 nan 0.000 0.455 766 L N 9.192 130.335 121.223 -0.133 0.000 2.313 766 L HA 0.354 4.692 4.340 -0.004 0.000 0.282 766 L C -2.012 174.794 176.870 -0.107 0.000 1.092 766 L CA -1.441 53.327 54.840 -0.119 0.000 0.831 766 L CB 1.039 43.065 42.059 -0.055 0.000 1.159 766 L HN 0.308 nan 8.230 nan 0.000 0.442 767 P HA 0.094 nan 4.420 nan 0.000 0.263 767 P C 0.225 177.482 177.300 -0.070 0.000 1.601 767 P CA -0.206 62.831 63.100 -0.105 0.000 1.161 767 P CB -0.040 31.585 31.700 -0.125 0.000 1.730 768 G N 2.028 110.803 108.800 -0.042 0.000 2.491 768 G HA2 0.151 4.108 3.960 -0.004 0.000 0.242 768 G HA3 0.151 4.108 3.960 -0.004 0.000 0.242 768 G C 1.180 176.069 174.900 -0.017 0.000 1.266 768 G CA -0.551 44.541 45.100 -0.012 0.000 0.844 768 G HN 0.202 nan 8.290 nan 0.000 0.571 769 V N 2.429 122.336 119.914 -0.012 0.000 2.453 769 V HA -0.139 3.978 4.120 -0.004 0.000 0.247 769 V C 2.873 178.964 176.094 -0.005 0.000 1.048 769 V CA 1.335 63.616 62.300 -0.032 0.000 1.049 769 V CB -0.364 31.452 31.823 -0.011 0.000 0.672 769 V HN 0.540 nan 8.190 nan 0.000 0.457 770 V N 0.303 120.241 119.914 0.039 0.000 2.453 770 V HA -0.201 3.916 4.120 -0.004 0.000 0.247 770 V C 2.540 178.615 176.094 -0.031 0.000 1.048 770 V CA 2.101 64.403 62.300 0.003 0.000 1.049 770 V CB -0.844 30.957 31.823 -0.037 0.000 0.672 770 V HN 0.513 nan 8.190 nan 0.000 0.457 771 R N 0.320 120.857 120.500 0.061 0.000 2.083 771 R HA -0.272 4.065 4.340 -0.004 0.000 0.237 771 R C 2.390 178.783 176.300 0.155 0.000 1.137 771 R CA 2.274 58.508 56.100 0.223 0.000 0.951 771 R CB -0.271 30.128 30.300 0.164 0.000 0.851 771 R HN 0.463 nan 8.270 nan 0.000 0.434 772 Q N 0.335 120.151 119.800 0.027 0.000 2.119 772 Q HA -0.039 4.298 4.340 -0.004 0.000 0.201 772 Q C 1.917 177.888 176.000 -0.048 0.000 0.972 772 Q CA 2.212 58.008 55.803 -0.012 0.000 0.847 772 Q CB -0.049 28.651 28.738 -0.064 0.000 0.903 772 Q HN 0.318 nan 8.270 nan 0.000 0.433 773 S N -0.128 115.486 115.700 -0.143 0.000 2.383 773 S HA -0.039 4.428 4.470 -0.004 0.000 0.227 773 S C 1.723 176.295 174.600 -0.048 0.000 1.026 773 S CA 1.022 59.088 58.200 -0.222 0.000 0.981 773 S CB -0.208 62.800 63.200 -0.319 0.000 0.818 773 S HN 0.385 nan 8.310 nan 0.000 0.472 774 L N 0.839 121.934 121.223 -0.213 0.000 2.109 774 L HA -0.019 4.318 4.340 -0.004 0.000 0.207 774 L C 2.174 178.973 176.870 -0.119 0.000 1.086 774 L CA 0.892 55.425 54.840 -0.510 0.000 0.760 774 L CB -0.611 40.794 42.059 -1.090 0.000 0.910 774 L HN 0.287 nan 8.230 nan 0.000 0.437 775 L N -0.386 120.874 121.223 0.061 0.000 2.056 775 L HA -0.199 4.139 4.340 -0.004 0.000 0.207 775 L C 2.254 179.175 176.870 0.085 0.000 1.078 775 L CA 1.069 55.999 54.840 0.149 0.000 0.749 775 L CB -0.551 41.599 42.059 0.151 0.000 0.901 775 L HN 0.254 nan 8.230 nan 0.000 0.433 776 D N -0.404 120.054 120.400 0.097 0.000 2.117 776 D HA -0.212 4.426 4.640 -0.004 0.000 0.198 776 D C 2.165 178.492 176.300 0.045 0.000 0.982 776 D CA 1.262 55.343 54.000 0.136 0.000 0.828 776 D CB -0.055 40.943 40.800 0.330 0.000 0.967 776 D HN 0.258 nan 8.370 nan 0.000 0.464 777 M N 0.405 120.014 119.600 0.014 0.000 2.099 777 M HA -0.109 4.368 4.480 -0.004 0.000 0.262 777 M C 2.031 177.804 176.300 -0.878 0.000 1.067 777 M CA 1.471 56.584 55.300 -0.312 0.000 1.124 777 M CB 0.096 32.618 32.600 -0.131 0.000 1.353 777 M HN -0.000 nan 8.290 nan 0.000 0.410 778 A N -0.584 121.922 122.820 -0.524 0.000 1.969 778 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 778 A C 1.935 179.342 177.584 -0.296 0.000 1.169 778 A CA 1.689 53.452 52.037 -0.456 0.000 0.635 778 A CB -0.746 18.353 19.000 0.165 0.000 0.810 778 A HN 0.681 nan 8.150 nan 0.000 0.445 779 Q N -0.972 118.739 119.800 -0.148 0.000 2.172 779 Q HA -0.105 4.232 4.340 -0.004 0.000 0.200 779 Q C 1.849 177.807 176.000 -0.071 0.000 0.964 779 Q CA 1.668 57.431 55.803 -0.068 0.000 0.855 779 Q CB -0.079 28.658 28.738 -0.002 0.000 0.918 779 Q HN 0.635 nan 8.270 nan 0.000 0.444 780 T N -0.325 114.159 114.554 -0.118 0.000 2.904 780 T HA -0.119 4.228 4.350 -0.004 0.000 0.267 780 T C 0.893 175.630 174.700 0.062 0.000 1.059 780 T CA 0.831 62.901 62.100 -0.049 0.000 1.137 780 T CB -0.168 68.657 68.868 -0.072 0.000 0.879 780 T HN 0.422 nan 8.240 nan 0.000 0.467 781 W N 1.030 122.281 121.300 -0.082 0.000 2.381 781 W HA 0.224 4.881 4.660 -0.004 0.000 0.301 781 W C 2.116 178.544 176.519 -0.152 0.000 1.205 781 W CA 0.746 58.013 57.345 -0.129 0.000 1.285 781 W CB -1.346 27.992 29.460 -0.204 0.000 1.133 781 W HN 0.442 nan 8.180 nan 0.000 0.521 782 G N 0.446 109.264 108.800 0.029 0.000 2.225 782 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.267 782 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.267 782 G C 0.870 175.745 174.900 -0.041 0.000 1.024 782 G CA 0.754 45.839 45.100 -0.026 0.000 0.784 782 G HN 0.408 nan 8.290 nan 0.000 0.507 783 E N -1.386 118.734 120.200 -0.133 0.000 2.250 783 E HA 0.312 4.660 4.350 -0.004 0.000 0.192 783 E C 0.857 177.530 176.600 0.121 0.000 0.986 783 E CA 0.907 57.291 56.400 -0.026 0.000 0.849 783 E CB 0.152 29.864 29.700 0.020 0.000 0.797 783 E HN 0.823 nan 8.360 nan 0.000 0.482 784 F N -1.875 118.205 119.950 0.217 0.000 2.685 784 F HA 0.481 5.005 4.527 -0.005 0.000 0.315 784 F C -0.490 175.433 175.800 0.205 0.000 1.126 784 F CA -1.666 56.469 58.000 0.225 0.000 0.950 784 F CB 0.824 40.017 39.000 0.321 0.000 1.360 784 F HN -0.429 nan 8.300 nan 0.000 0.469 785 R N 1.346 122.125 120.500 0.464 0.000 2.491 785 R HA 0.573 4.911 4.340 -0.004 0.000 0.283 785 R C -1.663 174.884 176.300 0.411 0.000 1.072 785 R CA -0.262 56.031 56.100 0.321 0.000 1.048 785 R CB 0.962 31.406 30.300 0.240 0.000 0.983 785 R HN 0.685 nan 8.270 nan 0.000 0.450 786 V N 5.822 125.904 119.914 0.280 0.000 2.378 786 V HA 0.417 4.534 4.120 -0.004 0.000 0.288 786 V C -0.461 175.739 176.094 0.176 0.000 1.016 786 V CA -0.598 61.870 62.300 0.281 0.000 0.840 786 V CB 1.440 33.400 31.823 0.227 0.000 0.994 786 V HN 0.575 nan 8.190 nan 0.000 0.431 787 V N 4.336 124.343 119.914 0.156 0.000 3.007 787 V HA 0.594 4.711 4.120 -0.004 0.000 0.311 787 V C -0.899 175.211 176.094 0.026 0.000 1.120 787 V CA -0.430 61.917 62.300 0.079 0.000 0.980 787 V CB 2.757 34.617 31.823 0.061 0.000 1.033 787 V HN 0.964 nan 8.190 nan 0.000 0.429 788 E N 5.054 125.250 120.200 -0.006 0.000 2.102 788 E HA 0.567 4.914 4.350 -0.004 0.000 0.263 788 E C -0.666 175.908 176.600 -0.044 0.000 0.894 788 E CA -0.420 55.947 56.400 -0.055 0.000 0.746 788 E CB 1.587 31.253 29.700 -0.057 0.000 1.129 788 E HN 0.457 nan 8.360 nan 0.000 0.416 789 R N 1.705 122.173 120.500 -0.053 0.000 2.707 789 R HA 0.285 4.622 4.340 -0.004 0.000 0.272 789 R C -0.896 175.388 176.300 -0.027 0.000 1.011 789 R CA -0.577 55.509 56.100 -0.023 0.000 0.893 789 R CB 2.012 32.314 30.300 0.003 0.000 1.233 789 R HN 0.358 nan 8.270 nan 0.000 0.464 790 T N 3.793 118.345 114.554 -0.003 0.000 2.902 790 T HA 0.233 4.581 4.350 -0.004 0.000 0.301 790 T C 0.218 174.944 174.700 0.043 0.000 1.012 790 T CA 0.429 62.532 62.100 0.005 0.000 1.151 790 T CB -0.028 68.852 68.868 0.019 0.000 0.946 790 T HN 0.263 nan 8.240 nan 0.000 0.542 791 I N 3.614 124.193 120.570 0.015 0.000 2.389 791 I HA 0.339 4.506 4.170 -0.004 0.000 0.288 791 I C 0.800 176.940 176.117 0.039 0.000 0.999 791 I CA -0.808 60.515 61.300 0.038 0.000 1.129 791 I CB 1.819 39.759 38.000 -0.100 0.000 1.288 791 I HN 0.635 nan 8.210 nan 0.000 0.444 792 T N 2.389 116.992 114.554 0.083 0.000 2.952 792 T HA 0.371 4.719 4.350 -0.004 0.000 0.286 792 T C 1.023 175.743 174.700 0.034 0.000 1.024 792 T CA -0.901 61.233 62.100 0.058 0.000 1.029 792 T CB 1.719 70.623 68.868 0.060 0.000 1.094 792 T HN 0.342 nan 8.240 nan 0.000 0.515 793 M N 0.495 120.088 119.600 -0.011 0.000 2.213 793 M HA 0.029 4.506 4.480 -0.004 0.000 0.263 793 M C 1.958 178.237 176.300 -0.036 0.000 1.062 793 M CA 1.589 56.813 55.300 -0.126 0.000 1.105 793 M CB -1.210 31.175 32.600 -0.358 0.000 1.385 793 M HN 0.733 nan 8.290 nan 0.000 0.417 794 K N -0.504 119.917 120.400 0.035 0.000 2.155 794 K HA -0.115 4.202 4.320 -0.004 0.000 0.203 794 K C 2.055 178.698 176.600 0.072 0.000 1.052 794 K CA 0.843 57.166 56.287 0.059 0.000 0.948 794 K CB -0.008 32.521 32.500 0.049 0.000 0.728 794 K HN 0.448 nan 8.250 nan 0.000 0.448 795 Q N 0.414 120.277 119.800 0.106 0.000 2.083 795 Q HA -0.115 4.222 4.340 -0.004 0.000 0.198 795 Q C 2.085 178.248 176.000 0.271 0.000 0.969 795 Q CA 0.879 56.785 55.803 0.171 0.000 0.838 795 Q CB 0.015 28.919 28.738 0.277 0.000 0.900 795 Q HN 0.152 nan 8.270 nan 0.000 0.436 796 L N 0.449 121.820 121.223 0.247 0.000 2.056 796 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 796 L C 1.920 178.881 176.870 0.151 0.000 1.078 796 L CA 1.445 56.427 54.840 0.236 0.000 0.749 796 L CB -0.316 41.779 42.059 0.059 0.000 0.901 796 L HN 0.190 nan 8.230 nan 0.000 0.433 797 L N -0.802 120.472 121.223 0.086 0.000 2.046 797 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 797 L C 2.816 179.730 176.870 0.073 0.000 1.077 797 L CA 1.385 56.269 54.840 0.073 0.000 0.747 797 L CB -0.439 41.665 42.059 0.075 0.000 0.896 797 L HN 0.287 nan 8.230 nan 0.000 0.432 798 R N -0.112 120.429 120.500 0.067 0.000 2.092 798 R HA -0.142 4.195 4.340 -0.004 0.000 0.231 798 R C 2.232 178.549 176.300 0.028 0.000 1.119 798 R CA 1.322 57.441 56.100 0.032 0.000 0.970 798 R CB -0.156 30.145 30.300 0.001 0.000 0.864 798 R HN 0.349 nan 8.270 nan 0.000 0.440 799 A N 0.767 123.629 122.820 0.069 0.000 1.968 799 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 799 A C 2.123 179.772 177.584 0.108 0.000 1.169 799 A CA 0.805 52.892 52.037 0.082 0.000 0.638 799 A CB -0.294 18.844 19.000 0.229 0.000 0.812 799 A HN 0.297 nan 8.150 nan 0.000 0.446 800 L N -0.166 121.127 121.223 0.117 0.000 2.072 800 L HA -0.176 4.161 4.340 -0.004 0.000 0.205 800 L C 2.688 179.600 176.870 0.069 0.000 1.079 800 L CA 1.655 56.553 54.840 0.098 0.000 0.752 800 L CB -0.480 41.633 42.059 0.090 0.000 0.906 800 L HN 0.706 nan 8.230 nan 0.000 0.436 801 E N 0.083 120.316 120.200 0.055 0.000 2.274 801 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 801 E C 1.307 177.923 176.600 0.027 0.000 0.996 801 E CA 0.897 57.321 56.400 0.040 0.000 0.840 801 E CB -0.080 29.641 29.700 0.035 0.000 0.772 801 E HN 0.539 nan 8.360 nan 0.000 0.491 802 E N 0.237 120.449 120.200 0.019 0.000 2.474 802 E HA 0.119 4.466 4.350 -0.004 0.000 0.195 802 E C 0.649 177.253 176.600 0.007 0.000 1.039 802 E CA 0.177 56.578 56.400 0.001 0.000 0.881 802 E CB 0.632 30.317 29.700 -0.025 0.000 0.970 802 E HN 0.462 nan 8.360 nan 0.000 0.486 803 G N 2.260 111.077 108.800 0.029 0.000 2.225 803 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.267 803 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.267 803 G C 0.803 175.722 174.900 0.033 0.000 1.024 803 G CA 0.531 45.652 45.100 0.036 0.000 0.784 803 G HN 0.266 nan 8.290 nan 0.000 0.507 804 R N -1.111 119.413 120.500 0.040 0.000 2.246 804 R HA 0.187 4.525 4.340 -0.004 0.000 0.199 804 R C 0.984 177.358 176.300 0.124 0.000 0.984 804 R CA 0.436 56.557 56.100 0.035 0.000 1.015 804 R CB 0.462 30.740 30.300 -0.037 0.000 0.930 804 R HN 0.356 nan 8.270 nan 0.000 0.475 805 V N 1.857 121.876 119.914 0.174 0.000 2.488 805 V HA 0.102 4.219 4.120 -0.004 0.000 0.277 805 V C 1.132 177.300 176.094 0.124 0.000 1.046 805 V CA 0.152 62.582 62.300 0.216 0.000 0.986 805 V CB 1.392 33.343 31.823 0.212 0.000 0.989 805 V HN 0.237 nan 8.190 nan 0.000 0.475 806 R N 2.599 123.156 120.500 0.095 0.000 2.072 806 R HA 0.301 4.638 4.340 -0.004 0.000 0.214 806 R C 0.028 176.436 176.300 0.180 0.000 1.168 806 R CA 0.402 56.546 56.100 0.073 0.000 1.020 806 R CB 0.485 30.730 30.300 -0.090 0.000 0.914 806 R HN 0.704 nan 8.270 nan 0.000 0.449 807 E N 0.131 120.500 120.200 0.281 0.000 2.356 807 E HA 0.401 4.748 4.350 -0.004 0.000 0.275 807 E C -1.682 175.134 176.600 0.360 0.000 0.904 807 E CA -0.585 56.026 56.400 0.351 0.000 0.757 807 E CB 3.425 33.393 29.700 0.447 0.000 1.232 807 E HN -0.190 nan 8.360 nan 0.000 0.442 808 V N 3.089 123.205 119.914 0.337 0.000 2.638 808 V HA 0.648 4.765 4.120 -0.004 0.000 0.306 808 V C -1.125 175.208 176.094 0.397 0.000 1.052 808 V CA -0.754 61.676 62.300 0.217 0.000 0.885 808 V CB 0.829 32.701 31.823 0.080 0.000 0.999 808 V HN 0.634 nan 8.190 nan 0.000 0.424 809 F N 1.522 121.550 119.950 0.131 0.000 2.686 809 F HA 0.956 5.480 4.527 -0.004 0.000 0.311 809 F C 0.071 175.969 175.800 0.164 0.000 1.128 809 F CA -1.067 57.014 58.000 0.135 0.000 0.946 809 F CB 1.422 40.488 39.000 0.110 0.000 1.336 809 F HN 0.632 nan 8.300 nan 0.000 0.457 810 G N 0.080 109.097 108.800 0.360 0.000 2.417 810 G HA2 0.590 4.547 3.960 -0.004 0.000 0.334 810 G HA3 0.590 4.547 3.960 -0.004 0.000 0.334 810 G C -1.472 173.581 174.900 0.255 0.000 1.150 810 G CA -0.650 44.596 45.100 0.242 0.000 0.923 810 G HN 1.108 nan 8.290 nan 0.000 0.485 811 S N -0.408 115.414 115.700 0.203 0.000 2.526 811 S HA 0.941 5.409 4.470 -0.004 0.000 0.293 811 S C -0.172 174.461 174.600 0.054 0.000 1.092 811 S CA -0.139 58.129 58.200 0.113 0.000 0.980 811 S CB 2.149 65.417 63.200 0.113 0.000 1.048 811 S HN 2.004 nan 8.310 nan 0.000 0.483 812 G N 0.543 109.335 108.800 -0.014 0.000 2.368 812 G HA2 0.410 4.368 3.960 -0.004 0.000 0.293 812 G HA3 0.410 4.368 3.960 -0.004 0.000 0.293 812 G C 0.292 175.163 174.900 -0.048 0.000 1.467 812 G CA -0.010 45.079 45.100 -0.019 0.000 0.804 812 G HN 1.073 nan 8.290 nan 0.000 0.535 813 T N -1.405 113.156 114.554 0.012 0.000 2.746 813 T HA 0.054 4.402 4.350 -0.004 0.000 0.267 813 T C 2.575 177.282 174.700 0.012 0.000 1.039 813 T CA 2.418 64.553 62.100 0.060 0.000 1.142 813 T CB -0.365 68.617 68.868 0.191 0.000 0.866 813 T HN 1.399 nan 8.240 nan 0.000 0.444 814 A N 1.878 124.637 122.820 -0.102 0.000 1.873 814 A HA 0.406 4.724 4.320 -0.004 0.000 0.215 814 A C 2.695 179.983 177.584 -0.493 0.000 1.186 814 A CA 1.772 53.625 52.037 -0.307 0.000 0.616 814 A CB -1.195 17.423 19.000 -0.636 0.000 0.823 814 A HN 0.725 nan 8.150 nan 0.000 0.442 815 A N -3.520 118.875 122.820 -0.708 0.000 2.095 815 A HA 0.250 4.567 4.320 -0.004 0.000 0.212 815 A C 1.407 178.723 177.584 -0.446 0.000 1.162 815 A CA 1.271 52.625 52.037 -1.139 0.000 0.753 815 A CB -0.046 18.248 19.000 -1.175 0.000 0.840 815 A HN 0.417 nan 8.150 nan 0.000 0.468 816 Q N -2.132 117.536 119.800 -0.220 0.000 2.186 816 Q HA -0.228 4.109 4.340 -0.004 0.000 0.196 816 Q C 0.394 176.359 176.000 -0.059 0.000 2.871 816 Q CA 2.401 58.146 55.803 -0.096 0.000 0.347 816 Q CB -2.123 26.600 28.738 -0.024 0.000 0.612 816 Q HN 1.219 nan 8.270 nan 0.000 0.414 817 V N -1.794 118.138 119.914 0.031 0.000 2.482 817 V HA 0.698 4.816 4.120 -0.004 0.000 0.295 817 V C -0.478 175.735 176.094 0.199 0.000 1.026 817 V CA -0.711 61.625 62.300 0.059 0.000 0.856 817 V CB 1.867 33.648 31.823 -0.070 0.000 1.001 817 V HN 0.613 nan 8.190 nan 0.000 0.424 818 C N 7.681 127.122 119.300 0.236 0.000 2.301 818 C HA 0.773 5.230 4.460 -0.004 0.000 0.323 818 C C -2.504 172.675 174.990 0.316 0.000 1.265 818 C CA -1.581 57.653 59.018 0.359 0.000 1.503 818 C CB 1.335 29.235 27.740 0.266 0.000 2.195 818 C HN 0.870 nan 8.230 nan 0.000 0.477 819 P HA 0.263 nan 4.420 nan 0.000 0.271 819 P C -1.101 176.351 177.300 0.253 0.000 1.218 819 P CA -0.030 63.200 63.100 0.217 0.000 0.780 819 P CB 0.628 32.384 31.700 0.093 0.000 0.901 820 V N 3.660 123.729 119.914 0.258 0.000 2.444 820 V HA 0.217 4.334 4.120 -0.004 0.000 0.294 820 V C 0.936 177.190 176.094 0.267 0.000 1.022 820 V CA -0.203 62.245 62.300 0.247 0.000 0.850 820 V CB 1.200 33.127 31.823 0.173 0.000 0.992 820 V HN 0.771 nan 8.190 nan 0.000 0.426 821 H N 3.922 123.059 119.070 0.111 0.000 2.885 821 H HA 0.375 4.928 4.556 -0.004 0.000 0.260 821 H C 0.504 175.909 175.328 0.129 0.000 0.985 821 H CA -0.328 55.788 56.048 0.114 0.000 1.210 821 H CB 0.839 30.663 29.762 0.103 0.000 1.466 821 H HN 0.517 nan 8.280 nan 0.000 0.493 822 R N 0.484 120.773 120.500 -0.351 0.000 2.626 822 R HA 0.587 4.925 4.340 -0.004 0.000 0.274 822 R C -1.868 174.340 176.300 -0.154 0.000 1.031 822 R CA -0.619 55.302 56.100 -0.299 0.000 0.898 822 R CB 1.980 31.993 30.300 -0.478 0.000 1.222 822 R HN 0.114 nan 8.270 nan 0.000 0.455 823 I N 4.669 125.171 120.570 -0.113 0.000 2.478 823 I HA 0.256 4.423 4.170 -0.004 0.000 0.287 823 I C -1.037 175.058 176.117 -0.038 0.000 1.042 823 I CA -1.029 60.235 61.300 -0.061 0.000 1.067 823 I CB 2.044 40.014 38.000 -0.050 0.000 1.233 823 I HN 0.420 nan 8.210 nan 0.000 0.431 824 L N 8.480 129.698 121.223 -0.008 0.000 2.268 824 L HA 0.377 4.714 4.340 -0.004 0.000 0.289 824 L C -1.422 175.511 176.870 0.105 0.000 1.064 824 L CA -0.011 54.840 54.840 0.018 0.000 0.824 824 L CB 0.048 42.107 42.059 0.001 0.000 1.202 824 L HN 0.493 nan 8.230 nan 0.000 0.433 825 Y N 4.744 125.014 120.300 -0.050 0.000 2.373 825 Y HA 0.331 4.878 4.550 -0.005 0.000 0.336 825 Y C 0.398 176.283 175.900 -0.023 0.000 0.979 825 Y CA -0.971 57.108 58.100 -0.035 0.000 1.080 825 Y CB 1.062 39.508 38.460 -0.024 0.000 1.190 825 Y HN 0.647 nan 8.280 nan 0.000 0.446 826 K N 5.674 125.809 120.400 -0.442 0.000 3.077 826 K HA -0.274 4.043 4.320 -0.004 0.000 0.264 826 K C -0.541 175.954 176.600 -0.174 0.000 1.008 826 K CA 1.264 57.317 56.287 -0.391 0.000 0.740 826 K CB -1.007 31.159 32.500 -0.556 0.000 1.273 826 K HN 0.999 nan 8.250 nan 0.000 0.477 827 D N -2.475 117.863 120.400 -0.104 0.000 3.046 827 D HA -0.178 4.459 4.640 -0.004 0.000 0.210 827 D C -0.160 176.118 176.300 -0.037 0.000 1.124 827 D CA 1.497 55.464 54.000 -0.054 0.000 0.986 827 D CB -0.415 40.355 40.800 -0.050 0.000 1.118 827 D HN 0.368 nan 8.370 nan 0.000 0.416 828 R N 0.482 120.961 120.500 -0.035 0.000 2.589 828 R HA 0.421 4.758 4.340 -0.004 0.000 0.293 828 R C -0.024 176.256 176.300 -0.033 0.000 0.963 828 R CA -0.518 55.568 56.100 -0.023 0.000 0.905 828 R CB 0.839 31.134 30.300 -0.009 0.000 1.144 828 R HN -0.083 nan 8.270 nan 0.000 0.459 829 N N 3.102 121.750 118.700 -0.086 0.000 2.414 829 N HA 0.216 4.953 4.740 -0.004 0.000 0.256 829 N C -0.823 174.465 175.510 -0.370 0.000 1.029 829 N CA -0.139 52.788 53.050 -0.205 0.000 0.948 829 N CB 0.987 39.346 38.487 -0.214 0.000 1.102 829 N HN 0.313 nan 8.380 nan 0.000 0.496 830 L N 3.436 124.488 121.223 -0.284 0.000 2.257 830 L HA 0.308 4.645 4.340 -0.004 0.000 0.290 830 L C 0.035 176.734 176.870 -0.285 0.000 1.044 830 L CA -0.672 54.030 54.840 -0.229 0.000 0.810 830 L CB 0.370 42.389 42.059 -0.066 0.000 1.193 830 L HN 0.366 nan 8.230 nan 0.000 0.425 831 H N 3.938 123.018 119.070 0.016 0.000 2.604 831 H HA 0.366 4.920 4.556 -0.004 0.000 0.306 831 H C -0.300 175.051 175.328 0.040 0.000 1.075 831 H CA -0.677 55.380 56.048 0.015 0.000 1.357 831 H CB 1.187 30.967 29.762 0.030 0.000 1.426 831 H HN 0.334 nan 8.280 nan 0.000 0.470 832 I N 5.812 126.475 120.570 0.155 0.000 2.312 832 I HA 0.119 4.286 4.170 -0.004 0.000 0.290 832 I C -1.848 174.365 176.117 0.161 0.000 1.008 832 I CA -3.091 58.291 61.300 0.136 0.000 1.226 832 I CB 1.221 39.290 38.000 0.116 0.000 1.371 832 I HN 0.541 nan 8.210 nan 0.000 0.468 833 P HA 0.057 nan 4.420 nan 0.000 0.269 833 P C 0.883 178.254 177.300 0.118 0.000 1.601 833 P CA 0.125 63.296 63.100 0.118 0.000 0.831 833 P CB -0.091 31.665 31.700 0.094 0.000 1.688 834 T N 0.192 114.832 114.554 0.144 0.000 2.652 834 T HA -0.124 4.223 4.350 -0.004 0.000 0.267 834 T C 1.844 176.599 174.700 0.093 0.000 1.039 834 T CA 1.401 63.587 62.100 0.143 0.000 1.153 834 T CB -0.298 68.676 68.868 0.177 0.000 0.863 834 T HN 0.091 nan 8.240 nan 0.000 0.428 835 M N 0.908 120.553 119.600 0.076 0.000 2.319 835 M HA 0.054 4.531 4.480 -0.004 0.000 0.265 835 M C 2.007 178.320 176.300 0.020 0.000 1.068 835 M CA 1.235 56.550 55.300 0.026 0.000 1.118 835 M CB -1.154 31.447 32.600 0.002 0.000 1.395 835 M HN 0.193 nan 8.290 nan 0.000 0.435 836 E N 0.462 120.685 120.200 0.039 0.000 2.274 836 E HA -0.037 4.310 4.350 -0.004 0.000 0.194 836 E C 1.128 177.746 176.600 0.030 0.000 0.996 836 E CA 0.533 56.951 56.400 0.030 0.000 0.840 836 E CB -0.171 29.552 29.700 0.037 0.000 0.772 836 E HN 0.396 nan 8.360 nan 0.000 0.491 837 N N -0.423 118.303 118.700 0.044 0.000 2.313 837 N HA 0.114 4.852 4.740 -0.004 0.000 0.207 837 N C 0.625 176.156 175.510 0.035 0.000 1.141 837 N CA 0.779 53.858 53.050 0.049 0.000 0.830 837 N CB 1.322 39.857 38.487 0.079 0.000 1.008 837 N HN 0.255 nan 8.380 nan 0.000 0.481 838 G N 1.241 110.048 108.800 0.011 0.000 2.475 838 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.198 838 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.198 838 G C -2.372 172.506 174.900 -0.037 0.000 2.226 838 G CA -0.592 44.500 45.100 -0.014 0.000 1.626 838 G HN 0.239 nan 8.290 nan 0.000 0.534 839 P HA 0.321 nan 4.420 nan 0.000 0.273 839 P C 0.522 177.781 177.300 -0.068 0.000 1.428 839 P CA 0.282 63.360 63.100 -0.037 0.000 0.995 839 P CB 1.366 33.035 31.700 -0.052 0.000 1.286 840 E N 2.015 122.194 120.200 -0.034 0.000 2.086 840 E HA -0.246 4.101 4.350 -0.004 0.000 0.205 840 E C 1.427 177.947 176.600 -0.134 0.000 1.027 840 E CA 1.321 57.687 56.400 -0.057 0.000 0.830 840 E CB -0.109 29.590 29.700 -0.001 0.000 0.751 840 E HN 0.265 nan 8.360 nan 0.000 0.456 841 L N 0.577 121.694 121.223 -0.176 0.000 2.072 841 L HA -0.085 4.252 4.340 -0.004 0.000 0.205 841 L C 2.153 178.795 176.870 -0.379 0.000 1.079 841 L CA 1.384 55.999 54.840 -0.376 0.000 0.752 841 L CB -0.280 41.407 42.059 -0.619 0.000 0.906 841 L HN 0.247 nan 8.230 nan 0.000 0.436 842 I N -1.096 119.259 120.570 -0.359 0.000 2.226 842 I HA -0.340 3.827 4.170 -0.004 0.000 0.245 842 I C 2.332 178.356 176.117 -0.154 0.000 1.100 842 I CA 1.365 62.450 61.300 -0.358 0.000 1.374 842 I CB -0.299 37.459 38.000 -0.403 0.000 1.057 842 I HN 0.242 nan 8.210 nan 0.000 0.413 843 L N 0.042 121.178 121.223 -0.145 0.000 2.083 843 L HA -0.200 4.137 4.340 -0.004 0.000 0.209 843 L C 2.752 179.588 176.870 -0.057 0.000 1.083 843 L CA 1.206 55.989 54.840 -0.095 0.000 0.752 843 L CB -0.474 41.526 42.059 -0.098 0.000 0.899 843 L HN 0.203 nan 8.230 nan 0.000 0.433 844 R N -0.266 120.176 120.500 -0.098 0.000 2.075 844 R HA -0.139 4.199 4.340 -0.004 0.000 0.232 844 R C 2.361 178.723 176.300 0.103 0.000 1.126 844 R CA 1.406 57.453 56.100 -0.089 0.000 0.963 844 R CB -0.233 29.907 30.300 -0.266 0.000 0.858 844 R HN 0.203 nan 8.270 nan 0.000 0.435 845 F N 0.770 120.783 119.950 0.105 0.000 2.102 845 F HA -0.242 4.283 4.527 -0.004 0.000 0.298 845 F C 2.868 178.691 175.800 0.037 0.000 1.105 845 F CA 1.311 59.374 58.000 0.106 0.000 1.239 845 F CB -0.171 38.799 39.000 -0.050 0.000 0.991 845 F HN 0.222 nan 8.300 nan 0.000 0.474 846 Q N 1.073 120.986 119.800 0.188 0.000 2.061 846 Q HA -0.282 4.056 4.340 -0.004 0.000 0.204 846 Q C 2.230 178.288 176.000 0.096 0.000 0.984 846 Q CA 1.839 57.702 55.803 0.100 0.000 0.846 846 Q CB -0.167 28.602 28.738 0.051 0.000 0.902 846 Q HN 0.324 nan 8.270 nan 0.000 0.421 847 K N 0.187 120.639 120.400 0.087 0.000 2.057 847 K HA -0.202 4.115 4.320 -0.004 0.000 0.207 847 K C 1.972 178.635 176.600 0.104 0.000 1.049 847 K CA 1.598 57.929 56.287 0.073 0.000 0.931 847 K CB -0.046 32.476 32.500 0.036 0.000 0.714 847 K HN 0.247 nan 8.250 nan 0.000 0.440 848 E N 0.366 120.662 120.200 0.160 0.000 2.107 848 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 848 E C 2.086 178.785 176.600 0.165 0.000 0.982 848 E CA 0.687 57.206 56.400 0.197 0.000 0.809 848 E CB 0.074 29.972 29.700 0.331 0.000 0.756 848 E HN 0.288 nan 8.360 nan 0.000 0.459 849 L N 0.791 122.100 121.223 0.143 0.000 2.046 849 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 849 L C 2.711 179.545 176.870 -0.060 0.000 1.077 849 L CA 1.248 56.105 54.840 0.029 0.000 0.747 849 L CB -0.339 41.676 42.059 -0.074 0.000 0.896 849 L HN 0.081 nan 8.230 nan 0.000 0.432 850 K N 0.463 120.875 120.400 0.020 0.000 2.057 850 K HA -0.224 4.093 4.320 -0.004 0.000 0.207 850 K C 1.899 178.596 176.600 0.162 0.000 1.049 850 K CA 1.677 58.033 56.287 0.116 0.000 0.931 850 K CB 0.013 32.603 32.500 0.150 0.000 0.714 850 K HN 0.332 nan 8.250 nan 0.000 0.440 851 E N 0.243 120.512 120.200 0.115 0.000 2.150 851 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 851 E C 2.021 178.687 176.600 0.111 0.000 0.985 851 E CA 1.183 57.653 56.400 0.117 0.000 0.814 851 E CB -0.009 29.750 29.700 0.098 0.000 0.752 851 E HN 0.374 nan 8.360 nan 0.000 0.466 852 I N 0.819 121.443 120.570 0.090 0.000 2.277 852 I HA -0.247 3.920 4.170 -0.004 0.000 0.243 852 I C 2.380 178.527 176.117 0.050 0.000 1.094 852 I CA 1.004 62.371 61.300 0.111 0.000 1.393 852 I CB -0.125 37.961 38.000 0.142 0.000 1.078 852 I HN 0.048 nan 8.210 nan 0.000 0.417 853 Q N -0.088 119.616 119.800 -0.161 0.000 2.084 853 Q HA -0.196 4.142 4.340 -0.004 0.000 0.202 853 Q C 1.257 176.953 176.000 -0.507 0.000 0.978 853 Q CA 1.685 57.138 55.803 -0.582 0.000 0.844 853 Q CB -0.096 27.719 28.738 -1.539 0.000 0.898 853 Q HN 0.553 nan 8.270 nan 0.000 0.426 854 Y N -0.821 119.416 120.300 -0.106 0.000 2.495 854 Y HA 0.242 4.789 4.550 -0.004 0.000 0.293 854 Y C 1.275 177.210 175.900 0.059 0.000 1.186 854 Y CA 0.179 58.294 58.100 0.026 0.000 1.266 854 Y CB 0.572 39.051 38.460 0.032 0.000 1.101 854 Y HN 0.197 nan 8.280 nan 0.000 0.517 855 G N 0.251 109.141 108.800 0.149 0.000 2.168 855 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.257 855 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.257 855 G C 0.941 175.914 174.900 0.122 0.000 0.997 855 G CA 0.657 45.838 45.100 0.135 0.000 0.708 855 G HN 0.363 nan 8.290 nan 0.000 0.520 856 I N -0.376 120.270 120.570 0.127 0.000 2.439 856 I HA 0.068 4.236 4.170 -0.004 0.000 0.251 856 I C 1.736 177.904 176.117 0.085 0.000 1.139 856 I CA 1.252 62.611 61.300 0.097 0.000 1.438 856 I CB -0.443 37.612 38.000 0.092 0.000 1.085 856 I HN 0.255 nan 8.210 nan 0.000 0.427 857 R N 0.421 120.982 120.500 0.101 0.000 2.494 857 R HA 0.600 4.937 4.340 -0.004 0.000 0.305 857 R C -0.328 176.043 176.300 0.119 0.000 0.959 857 R CA -0.446 55.714 56.100 0.100 0.000 0.864 857 R CB 2.062 32.432 30.300 0.117 0.000 1.159 857 R HN 0.069 nan 8.270 nan 0.000 0.446 858 A N 2.983 125.855 122.820 0.087 0.000 2.440 858 A HA 0.242 4.559 4.320 -0.004 0.000 0.251 858 A C -0.614 177.028 177.584 0.097 0.000 1.089 858 A CA 0.314 52.402 52.037 0.084 0.000 0.779 858 A CB 0.348 19.370 19.000 0.037 0.000 1.022 858 A HN 0.720 nan 8.150 nan 0.000 0.492 859 H N 0.882 119.975 119.070 0.038 0.000 3.085 859 H HA 0.132 4.685 4.556 -0.004 0.000 0.356 859 H C 0.603 175.974 175.328 0.072 0.000 1.178 859 H CA 0.188 56.235 56.048 -0.003 0.000 1.214 859 H CB 1.658 31.407 29.762 -0.020 0.000 1.881 859 H HN 0.915 nan 8.280 nan 0.000 0.538 860 E N 1.850 122.100 120.200 0.084 0.000 2.338 860 E HA -0.121 4.227 4.350 -0.004 0.000 0.197 860 E C 0.658 177.549 176.600 0.486 0.000 1.007 860 E CA 0.612 57.129 56.400 0.195 0.000 0.849 860 E CB 0.095 29.802 29.700 0.013 0.000 0.774 860 E HN 0.416 nan 8.360 nan 0.000 0.506 861 W N 1.046 122.609 121.300 0.439 0.000 2.425 861 W HA 0.095 4.753 4.660 -0.004 0.000 0.277 861 W C 0.600 177.275 176.519 0.260 0.000 1.231 861 W CA 0.134 57.619 57.345 0.233 0.000 1.248 861 W CB -0.237 29.160 29.460 -0.105 0.000 1.117 861 W HN 0.111 nan 8.180 nan 0.000 0.568 862 M N 0.006 119.917 119.600 0.519 0.000 2.180 862 M HA 0.149 4.626 4.480 -0.004 0.000 0.358 862 M C -0.825 175.730 176.300 0.426 0.000 1.233 862 M CA -1.128 54.406 55.300 0.390 0.000 1.114 862 M CB -0.004 32.780 32.600 0.306 0.000 1.594 862 M HN -0.186 nan 8.290 nan 0.000 0.467 863 F N 6.915 126.927 119.950 0.102 0.000 2.375 863 F HA 0.568 5.093 4.527 -0.004 0.000 0.361 863 F C -2.167 173.659 175.800 0.043 0.000 1.117 863 F CA -2.287 55.733 58.000 0.033 0.000 1.037 863 F CB 1.163 39.952 39.000 -0.352 0.000 1.192 863 F HN 0.337 nan 8.300 nan 0.000 0.452 864 P HA 0.136 nan 4.420 nan 0.000 0.275 864 P C -0.598 176.443 177.300 -0.432 0.000 1.227 864 P CA 0.044 62.978 63.100 -0.278 0.000 0.781 864 P CB 1.981 33.576 31.700 -0.174 0.000 0.906 865 V N 0.000 119.809 119.914 -0.176 0.000 2.409 865 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 865 V CA 0.000 62.236 62.300 -0.108 0.000 1.235 865 V CB 0.000 31.824 31.823 0.001 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556