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 2hgw_1_B DATA FIRST_RESID 501 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAXXXXXXVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVAPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.812 177.584 0.381 0.000 1.274 501 A CA 0.000 52.183 52.037 0.244 0.000 0.836 501 A CB 0.000 19.113 19.000 0.188 0.000 0.831 502 S N 1.083 116.951 115.700 0.280 0.000 2.539 502 S HA 0.540 5.011 4.470 0.001 0.000 0.235 502 S C -0.149 174.609 174.600 0.264 0.000 1.326 502 S CA 0.095 58.495 58.200 0.333 0.000 1.183 502 S CB 1.372 64.707 63.200 0.226 0.000 1.073 502 S HN 0.403 nan 8.310 nan 0.000 0.480 503 S N 1.419 117.307 115.700 0.314 0.000 2.539 503 S HA 0.346 4.816 4.470 0.001 0.000 0.221 503 S C 0.357 175.061 174.600 0.175 0.000 0.987 503 S CA 0.000 58.320 58.200 0.199 0.000 0.929 503 S CB 0.235 63.538 63.200 0.172 0.000 0.832 503 S HN 0.832 nan 8.310 nan 0.000 0.492 504 S N 0.949 116.820 115.700 0.286 0.000 3.423 504 S HA -0.192 4.279 4.470 0.001 0.000 0.847 504 S C -0.181 174.384 174.600 -0.060 0.000 1.172 504 S CA 0.020 58.206 58.200 -0.023 0.000 0.998 504 S CB -1.203 61.839 63.200 -0.263 0.000 0.656 504 S HN 0.518 nan 8.310 nan 0.000 0.293 505 F N 2.363 122.178 119.950 -0.224 0.000 2.380 505 F HA 0.799 5.327 4.527 0.001 0.000 0.325 505 F C 0.536 176.283 175.800 -0.088 0.000 1.136 505 F CA -0.684 57.246 58.000 -0.116 0.000 1.171 505 F CB 0.517 39.384 39.000 -0.220 0.000 1.230 505 F HN 0.562 nan 8.300 nan 0.000 0.554 506 K N 0.920 121.412 120.400 0.152 0.000 2.259 506 K HA 0.617 4.938 4.320 0.001 0.000 0.252 506 K C 0.354 177.033 176.600 0.132 0.000 0.936 506 K CA -0.681 55.649 56.287 0.073 0.000 0.810 506 K CB 2.023 34.554 32.500 0.052 0.000 1.143 506 K HN 0.780 nan 8.250 nan 0.000 0.427 507 A N 1.842 124.718 122.820 0.094 0.000 2.067 507 A HA -0.086 4.235 4.320 0.001 0.000 0.219 507 A C 1.871 179.494 177.584 0.066 0.000 1.158 507 A CA 1.819 53.910 52.037 0.091 0.000 0.661 507 A CB -0.444 18.600 19.000 0.074 0.000 0.801 507 A HN 0.776 nan 8.150 nan 0.000 0.452 508 A N -0.305 122.550 122.820 0.057 0.000 2.066 508 A HA -0.043 4.278 4.320 0.001 0.000 0.218 508 A C 1.173 178.786 177.584 0.048 0.000 1.157 508 A CA 1.429 53.494 52.037 0.047 0.000 0.670 508 A CB -0.186 18.838 19.000 0.040 0.000 0.804 508 A HN 0.381 nan 8.150 nan 0.000 0.453 509 D N -0.799 119.639 120.400 0.062 0.000 2.342 509 D HA 0.172 4.813 4.640 0.001 0.000 0.221 509 D C 0.008 176.341 176.300 0.055 0.000 1.101 509 D CA -0.223 53.814 54.000 0.062 0.000 0.837 509 D CB 0.012 40.861 40.800 0.081 0.000 0.938 509 D HN 0.330 nan 8.370 nan 0.000 0.508 510 L N 2.022 123.275 121.223 0.049 0.000 2.462 510 L HA 0.037 4.377 4.340 0.001 0.000 0.272 510 L C -0.029 176.854 176.870 0.020 0.000 1.166 510 L CA 0.380 55.239 54.840 0.032 0.000 0.880 510 L CB 0.432 42.509 42.059 0.030 0.000 1.142 510 L HN -0.177 nan 8.230 nan 0.000 0.473 511 Q N 4.861 124.668 119.800 0.013 0.000 2.256 511 Q HA 0.433 4.774 4.340 0.001 0.000 0.257 511 Q C -1.093 174.909 176.000 0.004 0.000 0.936 511 Q CA -0.681 55.128 55.803 0.010 0.000 0.903 511 Q CB 2.175 30.921 28.738 0.012 0.000 1.263 511 Q HN 0.576 nan 8.270 nan 0.000 0.440 512 L N 1.644 122.868 121.223 0.003 0.000 2.333 512 L HA 0.406 4.747 4.340 0.001 0.000 0.280 512 L C -0.671 176.206 176.870 0.012 0.000 1.004 512 L CA 0.015 54.853 54.840 -0.003 0.000 0.820 512 L CB 1.524 43.572 42.059 -0.019 0.000 1.247 512 L HN 0.632 nan 8.230 nan 0.000 0.416 513 E N 5.128 125.347 120.200 0.031 0.000 2.267 513 E HA 0.268 4.619 4.350 0.001 0.000 0.248 513 E C -1.156 175.518 176.600 0.122 0.000 0.899 513 E CA -0.793 55.641 56.400 0.057 0.000 0.764 513 E CB 1.296 31.025 29.700 0.049 0.000 1.227 513 E HN 0.697 nan 8.360 nan 0.000 0.421 514 M N 2.388 122.058 119.600 0.117 0.000 2.242 514 M HA 0.109 4.590 4.480 0.001 0.000 0.344 514 M C 0.347 176.784 176.300 0.228 0.000 1.140 514 M CA 0.369 55.808 55.300 0.232 0.000 1.160 514 M CB 1.251 33.926 32.600 0.124 0.000 1.491 514 M HN 0.329 nan 8.290 nan 0.000 0.459 515 T N 2.223 116.953 114.554 0.293 0.000 2.919 515 T HA 0.100 4.451 4.350 0.001 0.000 0.302 515 T C 0.833 175.550 174.700 0.029 0.000 1.031 515 T CA 0.072 62.188 62.100 0.028 0.000 1.127 515 T CB 0.514 69.272 68.868 -0.183 0.000 0.952 515 T HN 0.763 nan 8.240 nan 0.000 0.540 516 Q N 1.887 121.682 119.800 -0.008 0.000 2.212 516 Q HA 0.101 4.442 4.340 0.001 0.000 0.199 516 Q C 0.243 176.231 176.000 -0.020 0.000 0.950 516 Q CA 0.738 56.538 55.803 -0.004 0.000 0.863 516 Q CB 0.231 28.965 28.738 -0.007 0.000 0.944 516 Q HN 0.303 nan 8.270 nan 0.000 0.465 517 K N 1.287 121.651 120.400 -0.060 0.000 2.575 517 K HA 0.284 4.604 4.320 0.001 0.000 0.236 517 K C -2.793 173.722 176.600 -0.142 0.000 0.976 517 K CA -2.251 53.989 56.287 -0.078 0.000 0.985 517 K CB 1.396 33.850 32.500 -0.077 0.000 1.198 517 K HN -0.206 nan 8.250 nan 0.000 0.464 518 P HA 0.105 nan 4.420 nan 0.000 0.271 518 P C -0.577 176.745 177.300 0.037 0.000 1.226 518 P CA -0.181 62.919 63.100 -0.000 0.000 0.765 518 P CB 0.475 32.212 31.700 0.061 0.000 0.835 519 H N 1.773 120.964 119.070 0.203 0.000 2.730 519 H HA 0.119 4.676 4.556 0.001 0.000 0.376 519 H C 0.499 175.913 175.328 0.143 0.000 1.299 519 H CA 0.207 56.379 56.048 0.206 0.000 1.447 519 H CB 0.528 30.458 29.762 0.280 0.000 1.493 519 H HN 0.297 nan 8.280 nan 0.000 0.619 520 K N 2.205 122.761 120.400 0.260 0.000 2.378 520 K HA 0.116 4.436 4.320 0.001 0.000 0.288 520 K C 0.258 176.856 176.600 -0.004 0.000 1.057 520 K CA -0.019 56.312 56.287 0.073 0.000 0.971 520 K CB 0.607 33.141 32.500 0.055 0.000 0.975 520 K HN 0.242 nan 8.250 nan 0.000 0.475 521 K N 3.367 123.622 120.400 -0.240 0.000 2.270 521 K HA 0.055 4.376 4.320 0.001 0.000 0.276 521 K C -1.518 174.980 176.600 -0.169 0.000 1.023 521 K CA -1.475 54.553 56.287 -0.432 0.000 0.955 521 K CB 0.526 32.632 32.500 -0.655 0.000 0.975 521 K HN 0.315 nan 8.250 nan 0.000 0.471 522 P HA -0.182 nan 4.420 nan 0.000 0.216 522 P C -0.044 177.225 177.300 -0.053 0.000 1.157 522 P CA 1.180 64.257 63.100 -0.038 0.000 0.880 522 P CB 0.064 31.762 31.700 -0.005 0.000 0.791 523 G N -1.444 107.314 108.800 -0.070 0.000 2.663 523 G HA2 -0.047 3.914 3.960 0.001 0.000 0.686 523 G HA3 -0.047 3.914 3.960 0.001 0.000 0.686 523 G C -2.951 171.927 174.900 -0.036 0.000 1.246 523 G CA -0.967 44.098 45.100 -0.059 0.000 0.795 523 G HN -0.010 nan 8.290 nan 0.000 0.627 524 P HA 0.397 nan 4.420 nan 0.000 0.263 524 P C 1.192 178.483 177.300 -0.014 0.000 1.195 524 P CA 2.043 65.131 63.100 -0.019 0.000 0.762 524 P CB 0.771 32.459 31.700 -0.019 0.000 0.799 525 G N 1.887 110.682 108.800 -0.008 0.000 2.253 525 G HA2 -0.211 3.750 3.960 0.001 0.000 0.251 525 G HA3 -0.211 3.750 3.960 0.001 0.000 0.251 525 G C 0.151 175.048 174.900 -0.006 0.000 0.998 525 G CA -0.387 44.709 45.100 -0.006 0.000 0.621 525 G HN 0.530 nan 8.290 nan 0.000 0.524 526 E N 2.008 122.203 120.200 -0.009 0.000 2.324 526 E HA 0.353 4.704 4.350 0.001 0.000 0.271 526 E C -2.163 174.434 176.600 -0.005 0.000 1.028 526 E CA -1.367 55.028 56.400 -0.009 0.000 0.890 526 E CB 0.626 30.318 29.700 -0.014 0.000 1.004 526 E HN 0.234 nan 8.360 nan 0.000 0.431 527 P HA 0.039 nan 4.420 nan 0.000 0.262 527 P C -0.556 176.739 177.300 -0.008 0.000 1.199 527 P CA 0.205 63.304 63.100 -0.002 0.000 0.763 527 P CB 0.306 32.005 31.700 -0.003 0.000 0.790 528 L N 4.259 125.480 121.223 -0.004 0.000 2.314 528 L HA 0.227 4.568 4.340 0.001 0.000 0.275 528 L C -0.089 176.770 176.870 -0.019 0.000 1.068 528 L CA -0.807 54.022 54.840 -0.019 0.000 0.894 528 L CB 0.772 42.825 42.059 -0.008 0.000 1.275 528 L HN 0.118 nan 8.230 nan 0.000 0.432 529 V N 2.679 122.572 119.914 -0.036 0.000 2.637 529 V HA 0.002 4.123 4.120 0.001 0.000 0.296 529 V C 0.358 176.423 176.094 -0.047 0.000 1.046 529 V CA -0.350 61.940 62.300 -0.016 0.000 1.066 529 V CB 0.707 32.516 31.823 -0.023 0.000 0.968 529 V HN 0.390 nan 8.190 nan 0.000 0.483 530 F N 4.288 124.160 119.950 -0.130 0.000 2.612 530 F HA 0.386 4.914 4.527 0.001 0.000 0.389 530 F C 1.382 177.058 175.800 -0.206 0.000 1.055 530 F CA 1.040 58.929 58.000 -0.184 0.000 1.232 530 F CB 0.075 38.962 39.000 -0.189 0.000 1.044 530 F HN 0.872 nan 8.300 nan 0.000 0.560 531 G N 4.921 113.100 108.800 -1.035 0.000 2.258 531 G HA2 -0.371 3.590 3.960 0.001 0.000 0.274 531 G HA3 -0.371 3.590 3.960 0.001 0.000 0.274 531 G C 0.978 175.532 174.900 -0.577 0.000 1.021 531 G CA 0.762 45.363 45.100 -0.832 0.000 0.798 531 G HN 0.744 nan 8.290 nan 0.000 0.507 532 K N -1.119 118.944 120.400 -0.562 0.000 2.365 532 K HA 0.099 4.420 4.320 0.001 0.000 0.195 532 K C 0.548 176.772 176.600 -0.628 0.000 1.079 532 K CA 0.765 56.803 56.287 -0.415 0.000 0.979 532 K CB 0.605 32.993 32.500 -0.187 0.000 0.929 532 K HN 0.337 nan 8.250 nan 0.000 0.523 533 T N 1.403 115.500 114.554 -0.762 0.000 2.771 533 T HA 0.461 4.812 4.350 0.001 0.000 0.281 533 T C -0.650 173.452 174.700 -0.997 0.000 0.982 533 T CA -0.405 61.321 62.100 -0.623 0.000 0.978 533 T CB 0.621 69.330 68.868 -0.265 0.000 0.930 533 T HN -0.143 nan 8.240 nan 0.000 0.447 534 F N 1.391 121.074 119.950 -0.445 0.000 2.522 534 F HA 0.530 5.058 4.527 0.001 0.000 0.324 534 F C 1.309 176.516 175.800 -0.988 0.000 1.077 534 F CA -1.130 56.451 58.000 -0.698 0.000 0.944 534 F CB 1.479 39.816 39.000 -1.106 0.000 1.175 534 F HN 0.552 nan 8.300 nan 0.000 0.468 535 T N -2.650 111.380 114.554 -0.874 0.000 2.754 535 T HA 0.113 4.464 4.350 0.001 0.000 0.286 535 T C 0.728 174.922 174.700 -0.844 0.000 0.997 535 T CA -0.589 60.613 62.100 -1.497 0.000 0.982 535 T CB 0.723 68.929 68.868 -1.102 0.000 1.027 535 T HN 0.521 nan 8.240 nan 0.000 0.529 536 D N 0.236 120.241 120.400 -0.658 0.000 2.178 536 D HA 0.008 4.648 4.640 0.001 0.000 0.201 536 D C 0.458 176.566 176.300 -0.320 0.000 0.980 536 D CA 1.499 55.373 54.000 -0.211 0.000 0.842 536 D CB -0.112 40.708 40.800 0.033 0.000 0.948 536 D HN 0.680 nan 8.370 nan 0.000 0.472 537 H N -1.705 117.382 119.070 0.028 0.000 2.797 537 H HA 0.572 5.129 4.556 0.001 0.000 0.362 537 H C 0.110 175.510 175.328 0.119 0.000 1.183 537 H CA -0.897 55.202 56.048 0.084 0.000 1.197 537 H CB 1.736 31.526 29.762 0.047 0.000 1.835 537 H HN -0.175 nan 8.280 nan 0.000 0.567 538 M N 0.554 120.274 119.600 0.200 0.000 2.575 538 M HA 0.515 4.995 4.480 0.001 0.000 0.284 538 M C -1.893 174.441 176.300 0.057 0.000 1.253 538 M CA -1.253 54.112 55.300 0.107 0.000 0.861 538 M CB 2.480 35.066 32.600 -0.023 0.000 1.733 538 M HN 0.405 nan 8.290 nan 0.000 0.462 539 L N 2.403 123.648 121.223 0.037 0.000 2.322 539 L HA 0.815 5.156 4.340 0.001 0.000 0.279 539 L C -1.244 175.621 176.870 -0.009 0.000 1.036 539 L CA -0.232 54.602 54.840 -0.010 0.000 0.807 539 L CB 1.842 43.873 42.059 -0.047 0.000 1.226 539 L HN 0.961 nan 8.230 nan 0.000 0.433 540 M N 5.231 124.801 119.600 -0.051 0.000 2.271 540 M HA 0.686 5.166 4.480 0.001 0.000 0.285 540 M C -2.044 174.201 176.300 -0.092 0.000 1.059 540 M CA -0.432 54.846 55.300 -0.036 0.000 0.940 540 M CB 1.819 34.395 32.600 -0.040 0.000 1.636 540 M HN 0.322 nan 8.290 nan 0.000 0.460 541 V N 3.294 123.161 119.914 -0.079 0.000 2.623 541 V HA 0.545 4.665 4.120 0.001 0.000 0.304 541 V C -0.828 175.393 176.094 0.211 0.000 1.054 541 V CA -0.786 61.468 62.300 -0.076 0.000 0.882 541 V CB 1.858 33.351 31.823 -0.549 0.000 1.002 541 V HN 0.845 nan 8.190 nan 0.000 0.424 542 E N 2.459 122.807 120.200 0.247 0.000 2.202 542 E HA 0.504 4.854 4.350 0.001 0.000 0.272 542 E C -1.568 175.208 176.600 0.292 0.000 0.951 542 E CA -0.580 55.962 56.400 0.236 0.000 0.813 542 E CB 2.873 32.637 29.700 0.107 0.000 1.151 542 E HN 0.689 nan 8.360 nan 0.000 0.398 543 W N 3.055 124.272 121.300 -0.139 0.000 2.844 543 W HA 0.318 4.979 4.660 0.001 0.000 0.340 543 W C -1.072 175.292 176.519 -0.258 0.000 1.093 543 W CA -0.250 56.843 57.345 -0.421 0.000 1.212 543 W CB 1.209 29.990 29.460 -1.132 0.000 1.422 543 W HN 0.669 nan 8.180 nan 0.000 0.515 544 N N 1.271 119.311 118.700 -1.099 0.000 3.204 544 N HA 0.273 5.014 4.740 0.001 0.000 0.285 544 N C -0.061 174.488 175.510 -1.602 0.000 1.536 544 N CA -0.512 51.898 53.050 -1.066 0.000 0.832 544 N CB 0.590 38.786 38.487 -0.485 0.000 1.645 544 N HN 0.279 nan 8.380 nan 0.000 0.586 545 D N -0.417 119.423 120.400 -0.933 0.000 2.182 545 D HA -0.160 4.481 4.640 0.001 0.000 0.201 545 D C 1.131 177.167 176.300 -0.439 0.000 0.986 545 D CA 1.214 54.834 54.000 -0.633 0.000 0.847 545 D CB 0.082 40.689 40.800 -0.322 0.000 0.942 545 D HN 0.594 nan 8.370 nan 0.000 0.467 546 K N -0.467 119.698 120.400 -0.391 0.000 2.155 546 K HA 0.056 4.377 4.320 0.001 0.000 0.203 546 K C 0.854 177.344 176.600 -0.184 0.000 1.052 546 K CA 1.005 57.161 56.287 -0.219 0.000 0.948 546 K CB 0.319 32.721 32.500 -0.164 0.000 0.728 546 K HN 0.210 nan 8.250 nan 0.000 0.448 547 G N -0.748 107.839 108.800 -0.356 0.000 2.325 547 G HA2 -0.065 3.896 3.960 0.001 0.000 0.285 547 G HA3 -0.065 3.896 3.960 0.001 0.000 0.285 547 G C -1.856 172.987 174.900 -0.096 0.000 1.303 547 G CA -0.787 44.229 45.100 -0.139 0.000 0.970 547 G HN 0.200 nan 8.290 nan 0.000 0.490 548 W N 0.806 122.278 121.300 0.287 0.000 2.218 548 W HA 0.533 5.194 4.660 0.001 0.000 0.326 548 W C 1.066 177.696 176.519 0.186 0.000 1.276 548 W CA 0.795 58.350 57.345 0.352 0.000 1.210 548 W CB 1.272 31.034 29.460 0.503 0.000 1.143 548 W HN 0.840 nan 8.180 nan 0.000 0.563 549 G N 0.954 110.022 108.800 0.446 0.000 2.543 549 G HA2 0.302 4.263 3.960 0.001 0.000 0.290 549 G HA3 0.302 4.263 3.960 0.001 0.000 0.290 549 G C -0.868 174.172 174.900 0.233 0.000 1.310 549 G CA -0.835 44.412 45.100 0.244 0.000 1.025 549 G HN 0.477 nan 8.290 nan 0.000 0.502 550 Q N 0.965 120.847 119.800 0.136 0.000 2.332 550 Q HA 0.197 4.538 4.340 0.001 0.000 0.263 550 Q C -2.035 173.985 176.000 0.033 0.000 0.979 550 Q CA -1.228 54.634 55.803 0.100 0.000 0.885 550 Q CB 1.233 30.013 28.738 0.070 0.000 1.218 550 Q HN 0.333 nan 8.270 nan 0.000 0.405 551 P HA 0.120 nan 4.420 nan 0.000 0.278 551 P C -1.200 176.064 177.300 -0.061 0.000 1.238 551 P CA -0.241 62.779 63.100 -0.133 0.000 0.794 551 P CB 0.772 32.349 31.700 -0.206 0.000 0.955 552 R N 1.421 121.878 120.500 -0.071 0.000 2.651 552 R HA 0.678 5.019 4.340 0.001 0.000 0.278 552 R C -1.042 175.242 176.300 -0.027 0.000 1.010 552 R CA -0.892 55.188 56.100 -0.033 0.000 0.896 552 R CB 0.903 31.194 30.300 -0.015 0.000 1.211 552 R HN 0.223 nan 8.270 nan 0.000 0.456 553 I N 3.919 124.484 120.570 -0.008 0.000 2.297 553 I HA 0.194 4.364 4.170 0.001 0.000 0.291 553 I C -0.130 176.021 176.117 0.057 0.000 1.033 553 I CA -0.340 60.968 61.300 0.013 0.000 1.253 553 I CB 1.311 39.298 38.000 -0.022 0.000 1.396 553 I HN 0.701 nan 8.210 nan 0.000 0.476 554 Q N 6.770 126.620 119.800 0.084 0.000 2.458 554 Q HA 0.678 5.019 4.340 0.001 0.000 0.282 554 Q C -2.860 173.220 176.000 0.133 0.000 1.106 554 Q CA -2.439 53.421 55.803 0.095 0.000 0.814 554 Q CB 1.532 30.277 28.738 0.011 0.000 1.425 554 Q HN 0.184 nan 8.270 nan 0.000 0.437 555 P HA -0.020 nan 4.420 nan 0.000 0.269 555 P C -1.117 176.165 177.300 -0.030 0.000 1.215 555 P CA -0.108 62.951 63.100 -0.068 0.000 0.780 555 P CB 0.245 31.897 31.700 -0.079 0.000 0.898 556 F N 3.668 123.526 119.950 -0.153 0.000 2.557 556 F HA 0.034 4.562 4.527 0.001 0.000 0.384 556 F C 0.843 176.584 175.800 -0.097 0.000 1.057 556 F CA 0.972 58.905 58.000 -0.111 0.000 1.169 556 F CB -0.052 38.893 39.000 -0.091 0.000 1.070 556 F HN 0.253 nan 8.300 nan 0.000 0.554 557 Q N 3.941 123.504 119.800 -0.395 0.000 2.553 557 Q HA 0.442 4.782 4.340 0.001 0.000 0.293 557 Q C -1.324 174.428 176.000 -0.413 0.000 1.038 557 Q CA -1.416 54.229 55.803 -0.264 0.000 0.777 557 Q CB 1.112 29.750 28.738 -0.166 0.000 1.487 557 Q HN 0.401 nan 8.270 nan 0.000 0.426 558 N N 0.587 119.129 118.700 -0.263 0.000 2.482 558 N HA 0.297 5.038 4.740 0.001 0.000 0.260 558 N C -0.551 174.788 175.510 -0.285 0.000 1.236 558 N CA -0.002 52.886 53.050 -0.270 0.000 0.938 558 N CB 0.460 38.849 38.487 -0.163 0.000 1.128 558 N HN 0.448 nan 8.380 nan 0.000 0.448 559 L N 0.768 121.803 121.223 -0.313 0.000 2.350 559 L HA 0.306 4.647 4.340 0.001 0.000 0.275 559 L C 0.493 177.257 176.870 -0.178 0.000 1.099 559 L CA -0.319 54.346 54.840 -0.293 0.000 0.808 559 L CB 0.869 42.700 42.059 -0.380 0.000 1.149 559 L HN 0.311 nan 8.230 nan 0.000 0.442 560 T N 4.188 118.661 114.554 -0.134 0.000 2.801 560 T HA 0.546 4.897 4.350 0.001 0.000 0.306 560 T C -0.460 174.211 174.700 -0.048 0.000 1.020 560 T CA -0.354 61.697 62.100 -0.081 0.000 0.948 560 T CB 0.574 69.403 68.868 -0.066 0.000 0.962 560 T HN 0.079 nan 8.240 nan 0.000 0.465 561 L N 3.090 124.294 121.223 -0.030 0.000 2.365 561 L HA 0.393 4.734 4.340 0.001 0.000 0.273 561 L C 0.301 177.204 176.870 0.054 0.000 1.000 561 L CA -0.893 53.958 54.840 0.019 0.000 0.819 561 L CB 1.446 43.512 42.059 0.012 0.000 1.284 561 L HN 0.622 nan 8.230 nan 0.000 0.418 562 H N 4.466 123.534 119.070 -0.004 0.000 2.815 562 H HA 0.090 4.647 4.556 0.001 0.000 0.350 562 H C -1.746 173.596 175.328 0.024 0.000 1.080 562 H CA -0.900 55.149 56.048 0.002 0.000 1.433 562 H CB 1.511 31.273 29.762 -0.001 0.000 1.432 562 H HN 0.399 nan 8.280 nan 0.000 0.592 563 P HA -0.072 nan 4.420 nan 0.000 0.221 563 P C 0.410 177.858 177.300 0.246 0.000 1.145 563 P CA 1.455 64.565 63.100 0.017 0.000 0.795 563 P CB 0.229 31.875 31.700 -0.089 0.000 0.775 564 A N -1.266 121.746 122.820 0.321 0.000 2.379 564 A HA 0.165 4.485 4.320 0.001 0.000 0.236 564 A C 0.997 178.599 177.584 0.031 0.000 1.272 564 A CA -0.048 52.040 52.037 0.085 0.000 0.886 564 A CB -0.753 18.311 19.000 0.107 0.000 0.962 564 A HN 0.103 nan 8.150 nan 0.000 0.504 565 S N 1.023 116.839 115.700 0.193 0.000 2.596 565 S HA 0.090 4.560 4.470 0.001 0.000 0.298 565 S C 1.662 176.355 174.600 0.154 0.000 1.255 565 S CA 0.380 58.665 58.200 0.142 0.000 1.083 565 S CB 0.229 63.513 63.200 0.140 0.000 0.837 565 S HN 0.816 nan 8.310 nan 0.000 0.499 566 S N 3.752 119.518 115.700 0.111 0.000 2.465 566 S HA -0.144 4.327 4.470 0.001 0.000 0.241 566 S C 1.940 176.625 174.600 0.141 0.000 1.000 566 S CA 1.164 59.453 58.200 0.149 0.000 0.964 566 S CB -0.714 62.609 63.200 0.206 0.000 0.763 566 S HN 0.937 nan 8.310 nan 0.000 0.512 567 S N 1.903 117.677 115.700 0.125 0.000 2.423 567 S HA 0.125 4.596 4.470 0.001 0.000 0.231 567 S C 1.688 176.332 174.600 0.073 0.000 1.014 567 S CA 0.747 59.013 58.200 0.110 0.000 0.965 567 S CB -0.662 62.608 63.200 0.116 0.000 0.785 567 S HN 0.569 nan 8.310 nan 0.000 0.495 568 L N -0.279 120.979 121.223 0.058 0.000 2.463 568 L HA 0.249 4.590 4.340 0.001 0.000 0.219 568 L C 2.575 179.319 176.870 -0.210 0.000 1.088 568 L CA 0.558 55.368 54.840 -0.050 0.000 0.849 568 L CB -0.309 41.711 42.059 -0.065 0.000 1.012 568 L HN 0.394 nan 8.230 nan 0.000 0.468 569 H N -1.673 117.245 119.070 -0.253 0.000 2.460 569 H HA 0.104 4.661 4.556 0.001 0.000 0.297 569 H C 0.673 175.630 175.328 -0.619 0.000 1.023 569 H CA 0.880 56.602 56.048 -0.543 0.000 1.321 569 H CB 0.712 29.916 29.762 -0.931 0.000 1.455 569 H HN 0.212 nan 8.280 nan 0.000 0.539 570 Y N 0.324 120.723 120.300 0.164 0.000 2.696 570 Y HA 0.246 4.797 4.550 0.001 0.000 0.260 570 Y C 0.960 176.904 175.900 0.072 0.000 1.165 570 Y CA -0.593 57.565 58.100 0.096 0.000 1.189 570 Y CB 0.594 39.100 38.460 0.077 0.000 1.180 570 Y HN -0.052 nan 8.280 nan 0.000 0.538 571 S N 0.862 116.644 115.700 0.137 0.000 3.614 571 S HA -0.208 4.263 4.470 0.001 0.000 0.360 571 S C -0.019 174.656 174.600 0.126 0.000 1.023 571 S CA 0.097 58.369 58.200 0.119 0.000 1.114 571 S CB -1.424 61.842 63.200 0.110 0.000 0.907 571 S HN 0.485 nan 8.310 nan 0.000 0.470 572 L N 2.366 123.669 121.223 0.134 0.000 2.399 572 L HA 0.294 4.635 4.340 0.001 0.000 0.257 572 L C 0.602 177.537 176.870 0.108 0.000 1.236 572 L CA 0.106 55.013 54.840 0.112 0.000 1.144 572 L CB -0.271 41.859 42.059 0.117 0.000 1.379 572 L HN 0.543 nan 8.230 nan 0.000 0.414 573 Q N 3.034 122.902 119.800 0.113 0.000 2.353 573 Q HA 0.775 5.116 4.340 0.001 0.000 0.275 573 Q C -1.362 174.733 176.000 0.158 0.000 1.029 573 Q CA -1.112 54.770 55.803 0.131 0.000 0.848 573 Q CB 2.632 31.458 28.738 0.146 0.000 1.390 573 Q HN 0.288 nan 8.270 nan 0.000 0.401 574 L N -1.167 120.152 121.223 0.161 0.000 2.479 574 L HA 0.932 5.273 4.340 0.001 0.000 0.255 574 L C -1.237 175.764 176.870 0.217 0.000 1.026 574 L CA -0.933 54.009 54.840 0.170 0.000 0.842 574 L CB 1.787 43.887 42.059 0.069 0.000 1.444 574 L HN 0.790 nan 8.230 nan 0.000 0.409 575 F N -2.230 117.721 119.950 0.002 0.000 2.745 575 F HA 0.948 5.476 4.527 0.001 0.000 0.316 575 F C -0.934 174.849 175.800 -0.029 0.000 1.155 575 F CA -0.579 57.390 58.000 -0.052 0.000 0.937 575 F CB 1.382 40.347 39.000 -0.058 0.000 1.361 575 F HN 0.588 nan 8.300 nan 0.000 0.472 576 E N -0.312 119.917 120.200 0.048 0.000 2.445 576 E HA 0.720 5.071 4.350 0.001 0.000 0.273 576 E C -1.334 175.303 176.600 0.061 0.000 0.961 576 E CA -0.968 55.398 56.400 -0.057 0.000 0.807 576 E CB 2.130 31.784 29.700 -0.078 0.000 1.362 576 E HN 1.091 nan 8.360 nan 0.000 0.453 577 G N 1.119 109.898 108.800 -0.035 0.000 2.608 577 G HA2 0.575 4.536 3.960 0.001 0.000 0.285 577 G HA3 0.575 4.536 3.960 0.001 0.000 0.285 577 G C -0.652 174.144 174.900 -0.173 0.000 1.407 577 G CA -0.544 44.451 45.100 -0.175 0.000 1.276 577 G HN 0.282 nan 8.290 nan 0.000 0.587 578 M N 0.416 119.809 119.600 -0.345 0.000 2.618 578 M HA 0.732 5.213 4.480 0.001 0.000 0.281 578 M C -1.403 174.794 176.300 -0.172 0.000 1.267 578 M CA -1.122 54.098 55.300 -0.133 0.000 0.845 578 M CB 2.567 35.115 32.600 -0.086 0.000 1.732 578 M HN 0.193 nan 8.290 nan 0.000 0.461 579 K N 0.746 121.134 120.400 -0.019 0.000 2.259 579 K HA 0.855 5.176 4.320 0.001 0.000 0.252 579 K C -1.371 175.120 176.600 -0.182 0.000 0.936 579 K CA -0.695 55.493 56.287 -0.165 0.000 0.810 579 K CB 2.587 34.908 32.500 -0.299 0.000 1.143 579 K HN 0.824 nan 8.250 nan 0.000 0.427 580 A N 2.950 125.572 122.820 -0.330 0.000 2.318 580 A HA 0.731 5.051 4.320 0.001 0.000 0.324 580 A C -1.311 176.033 177.584 -0.400 0.000 1.170 580 A CA -0.550 51.386 52.037 -0.168 0.000 0.810 580 A CB 0.235 19.196 19.000 -0.065 0.000 1.198 580 A HN 0.551 nan 8.150 nan 0.000 0.484 581 F N 0.915 120.839 119.950 -0.044 0.000 2.508 581 F HA 0.572 5.100 4.527 0.001 0.000 0.325 581 F C 0.408 176.199 175.800 -0.014 0.000 1.090 581 F CA -0.546 57.378 58.000 -0.127 0.000 0.945 581 F CB 2.360 41.084 39.000 -0.459 0.000 1.156 581 F HN 0.530 nan 8.300 nan 0.000 0.463 582 K N 1.498 122.053 120.400 0.259 0.000 2.307 582 K HA 0.656 4.977 4.320 0.001 0.000 0.263 582 K C 0.076 176.884 176.600 0.346 0.000 0.973 582 K CA -0.435 55.995 56.287 0.238 0.000 0.846 582 K CB 1.230 33.835 32.500 0.174 0.000 1.100 582 K HN 0.863 nan 8.250 nan 0.000 0.438 583 G N 2.053 111.017 108.800 0.274 0.000 2.525 583 G HA2 0.080 4.041 3.960 0.001 0.000 0.287 583 G HA3 0.080 4.041 3.960 0.001 0.000 0.287 583 G C 0.379 175.375 174.900 0.161 0.000 1.350 583 G CA -0.423 44.839 45.100 0.270 0.000 1.039 583 G HN 0.639 nan 8.290 nan 0.000 0.513 584 K N 0.314 120.781 120.400 0.111 0.000 2.147 584 K HA -0.084 4.237 4.320 0.001 0.000 0.205 584 K C 1.642 178.277 176.600 0.059 0.000 1.049 584 K CA 1.389 57.715 56.287 0.065 0.000 0.936 584 K CB -0.051 32.473 32.500 0.041 0.000 0.722 584 K HN 0.685 nan 8.250 nan 0.000 0.446 585 D N 0.793 121.233 120.400 0.067 0.000 2.336 585 D HA -0.088 4.553 4.640 0.001 0.000 0.229 585 D C 0.110 176.442 176.300 0.054 0.000 1.061 585 D CA 0.136 54.168 54.000 0.054 0.000 0.875 585 D CB 0.208 41.039 40.800 0.052 0.000 0.904 585 D HN -0.023 nan 8.370 nan 0.000 0.525 586 Q N -0.600 119.240 119.800 0.066 0.000 2.406 586 Q HA -0.187 4.154 4.340 0.001 0.000 0.236 586 Q C -0.188 175.851 176.000 0.064 0.000 0.799 586 Q CA 0.848 56.690 55.803 0.064 0.000 1.286 586 Q CB -1.868 26.897 28.738 0.045 0.000 1.615 586 Q HN 0.559 nan 8.270 nan 0.000 0.621 587 Q N 0.643 120.485 119.800 0.070 0.000 2.279 587 Q HA 0.375 4.715 4.340 0.001 0.000 0.256 587 Q C -0.193 175.855 176.000 0.080 0.000 0.937 587 Q CA -0.161 55.678 55.803 0.060 0.000 0.933 587 Q CB 1.308 30.078 28.738 0.053 0.000 1.189 587 Q HN 0.037 nan 8.270 nan 0.000 0.417 588 V N 4.586 124.537 119.914 0.062 0.000 2.509 588 V HA 0.423 4.544 4.120 0.001 0.000 0.284 588 V C 0.130 176.261 176.094 0.063 0.000 1.047 588 V CA -0.353 61.992 62.300 0.074 0.000 0.952 588 V CB 1.335 33.193 31.823 0.058 0.000 0.988 588 V HN 0.629 nan 8.190 nan 0.000 0.469 589 R N 3.799 124.367 120.500 0.115 0.000 2.575 589 R HA 0.594 4.935 4.340 0.001 0.000 0.293 589 R C -1.335 175.093 176.300 0.213 0.000 0.983 589 R CA -0.688 55.494 56.100 0.138 0.000 0.887 589 R CB 2.070 32.468 30.300 0.163 0.000 1.184 589 R HN 0.602 nan 8.270 nan 0.000 0.445 590 L N 3.169 124.509 121.223 0.195 0.000 2.326 590 L HA 0.370 4.711 4.340 0.001 0.000 0.278 590 L C -0.406 176.605 176.870 0.236 0.000 1.092 590 L CA -0.517 54.438 54.840 0.193 0.000 0.810 590 L CB 0.645 42.778 42.059 0.123 0.000 1.153 590 L HN 0.489 nan 8.230 nan 0.000 0.439 591 F N 4.228 124.258 119.950 0.133 0.000 2.421 591 F HA 0.263 4.791 4.527 0.001 0.000 0.358 591 F C 0.789 176.589 175.800 0.000 0.000 1.115 591 F CA -0.650 57.422 58.000 0.120 0.000 1.160 591 F CB -0.033 39.083 39.000 0.194 0.000 1.123 591 F HN 0.440 nan 8.300 nan 0.000 0.508 592 R N 4.969 125.163 120.500 -0.510 0.000 3.118 592 R HA -0.185 4.156 4.340 0.001 0.000 0.238 592 R C -1.948 174.180 176.300 -0.286 0.000 0.884 592 R CA 0.549 56.433 56.100 -0.360 0.000 0.601 592 R CB -1.400 28.485 30.300 -0.692 0.000 1.009 592 R HN 0.536 nan 8.270 nan 0.000 0.478 593 P HA -0.197 nan 4.420 nan 0.000 0.222 593 P C 1.051 178.100 177.300 -0.419 0.000 1.147 593 P CA 1.107 63.910 63.100 -0.495 0.000 0.790 593 P CB -0.127 31.183 31.700 -0.650 0.000 0.780 594 W N -0.391 120.788 121.300 -0.201 0.000 2.363 594 W HA -0.068 4.593 4.660 0.001 0.000 0.296 594 W C 1.957 178.396 176.519 -0.134 0.000 1.212 594 W CA 0.214 57.455 57.345 -0.172 0.000 1.260 594 W CB -1.292 28.073 29.460 -0.159 0.000 1.131 594 W HN -0.034 nan 8.180 nan 0.000 0.530 595 L N 0.811 122.091 121.223 0.095 0.000 2.093 595 L HA -0.170 4.171 4.340 0.001 0.000 0.208 595 L C 2.122 178.975 176.870 -0.028 0.000 1.085 595 L CA 1.516 56.358 54.840 0.004 0.000 0.755 595 L CB -1.331 40.694 42.059 -0.057 0.000 0.904 595 L HN -0.014 nan 8.230 nan 0.000 0.435 596 N N -0.856 117.812 118.700 -0.053 0.000 2.270 596 N HA -0.118 4.623 4.740 0.001 0.000 0.181 596 N C 1.754 177.251 175.510 -0.021 0.000 1.016 596 N CA 1.103 54.121 53.050 -0.053 0.000 0.870 596 N CB -0.048 38.390 38.487 -0.082 0.000 0.979 596 N HN 0.287 nan 8.380 nan 0.000 0.431 597 M N 1.099 120.691 119.600 -0.014 0.000 2.175 597 M HA -0.080 4.401 4.480 0.001 0.000 0.264 597 M C 1.152 177.488 176.300 0.059 0.000 1.063 597 M CA 1.193 56.528 55.300 0.058 0.000 1.119 597 M CB -0.923 31.697 32.600 0.034 0.000 1.377 597 M HN -0.005 nan 8.290 nan 0.000 0.415 598 D N -0.181 120.229 120.400 0.016 0.000 2.097 598 D HA -0.132 4.509 4.640 0.001 0.000 0.197 598 D C 2.125 178.417 176.300 -0.014 0.000 0.984 598 D CA 1.077 55.069 54.000 -0.013 0.000 0.826 598 D CB -0.295 40.496 40.800 -0.015 0.000 0.973 598 D HN 0.317 nan 8.370 nan 0.000 0.460 599 R N 0.005 120.500 120.500 -0.008 0.000 2.092 599 R HA -0.027 4.314 4.340 0.001 0.000 0.231 599 R C 2.308 178.629 176.300 0.034 0.000 1.119 599 R CA 0.831 56.928 56.100 -0.006 0.000 0.970 599 R CB -0.190 30.088 30.300 -0.036 0.000 0.864 599 R HN 0.128 nan 8.270 nan 0.000 0.440 600 M N 0.218 119.854 119.600 0.059 0.000 2.117 600 M HA -0.177 4.304 4.480 0.001 0.000 0.262 600 M C 1.961 178.365 176.300 0.175 0.000 1.065 600 M CA 1.437 56.818 55.300 0.136 0.000 1.114 600 M CB -0.057 32.676 32.600 0.221 0.000 1.361 600 M HN 0.282 nan 8.290 nan 0.000 0.408 601 L N 0.352 121.610 121.223 0.058 0.000 2.083 601 L HA -0.163 4.178 4.340 0.001 0.000 0.209 601 L C 2.274 179.088 176.870 -0.093 0.000 1.083 601 L CA 1.862 56.575 54.840 -0.211 0.000 0.752 601 L CB -0.541 41.260 42.059 -0.429 0.000 0.899 601 L HN 0.217 nan 8.230 nan 0.000 0.433 602 R N -1.318 119.180 120.500 -0.002 0.000 2.096 602 R HA -0.091 4.249 4.340 0.001 0.000 0.235 602 R C 2.319 178.692 176.300 0.121 0.000 1.127 602 R CA 1.470 57.626 56.100 0.093 0.000 0.968 602 R CB -0.325 30.069 30.300 0.156 0.000 0.861 602 R HN 0.348 nan 8.270 nan 0.000 0.440 603 S N 0.228 116.004 115.700 0.128 0.000 2.383 603 S HA -0.091 4.380 4.470 0.001 0.000 0.227 603 S C 1.961 176.532 174.600 -0.048 0.000 1.026 603 S CA 1.070 59.296 58.200 0.043 0.000 0.981 603 S CB -0.068 63.179 63.200 0.079 0.000 0.818 603 S HN 0.481 nan 8.310 nan 0.000 0.472 604 A N 1.566 124.392 122.820 0.011 0.000 1.898 604 A HA -0.038 4.283 4.320 0.001 0.000 0.216 604 A C 2.129 179.672 177.584 -0.069 0.000 1.181 604 A CA 1.391 53.435 52.037 0.013 0.000 0.620 604 A CB -0.592 18.475 19.000 0.111 0.000 0.819 604 A HN 0.466 nan 8.150 nan 0.000 0.442 605 M N -1.558 117.985 119.600 -0.095 0.000 2.159 605 M HA -0.121 4.360 4.480 0.001 0.000 0.263 605 M C 2.297 178.509 176.300 -0.146 0.000 1.063 605 M CA 1.716 56.950 55.300 -0.111 0.000 1.110 605 M CB -0.197 32.348 32.600 -0.091 0.000 1.374 605 M HN 0.332 nan 8.290 nan 0.000 0.411 606 R N 1.041 121.397 120.500 -0.239 0.000 2.120 606 R HA -0.006 4.335 4.340 0.001 0.000 0.234 606 R C 1.274 177.431 176.300 -0.237 0.000 1.123 606 R CA 1.372 57.253 56.100 -0.365 0.000 0.975 606 R CB -0.461 29.310 30.300 -0.883 0.000 0.866 606 R HN 0.377 nan 8.270 nan 0.000 0.446 607 L N -0.753 120.368 121.223 -0.170 0.000 2.700 607 L HA 0.130 4.470 4.340 0.001 0.000 0.234 607 L C 0.063 176.890 176.870 -0.072 0.000 1.156 607 L CA -0.273 54.509 54.840 -0.097 0.000 0.946 607 L CB 0.086 42.112 42.059 -0.056 0.000 1.216 607 L HN 0.232 nan 8.230 nan 0.000 0.493 608 C N 0.496 119.742 119.300 -0.090 0.000 4.356 608 C HA -0.191 4.270 4.460 0.001 0.000 0.296 608 C C 0.939 175.859 174.990 -0.116 0.000 1.424 608 C CA -0.021 58.946 59.018 -0.086 0.000 2.000 608 C CB -3.187 24.519 27.740 -0.056 0.000 1.262 608 C HN 0.370 nan 8.230 nan 0.000 0.789 609 L N 1.929 123.075 121.223 -0.128 0.000 2.379 609 L HA 0.471 4.812 4.340 0.001 0.000 0.269 609 L C -1.269 175.423 176.870 -0.296 0.000 1.084 609 L CA -1.605 53.123 54.840 -0.186 0.000 0.802 609 L CB 0.601 42.620 42.059 -0.066 0.000 1.175 609 L HN 0.017 nan 8.230 nan 0.000 0.448 610 P HA -0.004 nan 4.420 nan 0.000 0.265 610 P C -0.646 176.623 177.300 -0.051 0.000 1.187 610 P CA -0.037 62.650 63.100 -0.688 0.000 0.766 610 P CB 0.704 31.365 31.700 -1.731 0.000 0.820 611 S N 1.626 117.316 115.700 -0.017 0.000 2.617 611 S HA 0.639 5.110 4.470 0.001 0.000 0.269 611 S C 0.057 174.828 174.600 0.285 0.000 1.292 611 S CA -0.238 57.957 58.200 -0.009 0.000 1.010 611 S CB -0.116 63.029 63.200 -0.091 0.000 0.944 611 S HN 0.488 nan 8.310 nan 0.000 0.536 612 F N -0.955 119.032 119.950 0.062 0.000 2.685 612 F HA 0.542 5.069 4.527 0.001 0.000 0.315 612 F C -0.796 174.851 175.800 -0.255 0.000 1.126 612 F CA -1.339 56.550 58.000 -0.185 0.000 0.950 612 F CB 0.784 39.582 39.000 -0.337 0.000 1.360 612 F HN 0.360 nan 8.300 nan 0.000 0.469 613 D N 1.557 121.828 120.400 -0.215 0.000 2.295 613 D HA 0.180 4.820 4.640 0.001 0.000 0.248 613 D C 0.386 176.655 176.300 -0.052 0.000 1.154 613 D CA -0.094 53.795 54.000 -0.184 0.000 0.857 613 D CB 1.549 42.216 40.800 -0.220 0.000 1.117 613 D HN 0.700 nan 8.370 nan 0.000 0.468 614 K N 2.802 123.192 120.400 -0.018 0.000 2.103 614 K HA -0.104 4.217 4.320 0.001 0.000 0.207 614 K C 1.910 178.522 176.600 0.020 0.000 1.048 614 K CA 1.014 57.347 56.287 0.076 0.000 0.930 614 K CB 0.197 32.707 32.500 0.016 0.000 0.716 614 K HN 0.503 nan 8.250 nan 0.000 0.444 615 L N 0.867 122.081 121.223 -0.015 0.000 2.217 615 L HA -0.110 4.231 4.340 0.001 0.000 0.211 615 L C 2.207 179.056 176.870 -0.035 0.000 1.107 615 L CA 0.752 55.583 54.840 -0.016 0.000 0.783 615 L CB -0.268 41.800 42.059 0.015 0.000 0.919 615 L HN 0.163 nan 8.230 nan 0.000 0.442 616 E N 0.137 120.286 120.200 -0.085 0.000 2.107 616 E HA -0.168 4.182 4.350 0.001 0.000 0.191 616 E C 2.121 178.707 176.600 -0.024 0.000 0.982 616 E CA 0.854 57.189 56.400 -0.107 0.000 0.809 616 E CB -0.107 29.420 29.700 -0.289 0.000 0.756 616 E HN 0.274 nan 8.360 nan 0.000 0.459 617 L N 1.027 122.230 121.223 -0.034 0.000 2.109 617 L HA -0.091 4.250 4.340 0.001 0.000 0.207 617 L C 2.225 179.095 176.870 0.001 0.000 1.086 617 L CA 1.068 55.955 54.840 0.080 0.000 0.760 617 L CB -0.619 41.431 42.059 -0.014 0.000 0.910 617 L HN 0.076 nan 8.230 nan 0.000 0.437 618 L N -0.427 120.761 121.223 -0.058 0.000 2.042 618 L HA -0.171 4.169 4.340 0.001 0.000 0.210 618 L C 2.459 179.308 176.870 -0.034 0.000 1.076 618 L CA 1.784 56.536 54.840 -0.147 0.000 0.749 618 L CB -0.932 40.929 42.059 -0.330 0.000 0.893 618 L HN 0.303 nan 8.230 nan 0.000 0.432 619 E N -0.826 119.392 120.200 0.031 0.000 2.106 619 E HA -0.185 4.166 4.350 0.001 0.000 0.192 619 E C 2.312 178.964 176.600 0.086 0.000 0.984 619 E CA 1.404 57.869 56.400 0.108 0.000 0.806 619 E CB -0.482 29.276 29.700 0.097 0.000 0.750 619 E HN 0.602 nan 8.360 nan 0.000 0.458 620 C N 0.172 119.513 119.300 0.069 0.000 2.440 620 C HA -0.022 4.439 4.460 0.001 0.000 0.278 620 C C 2.710 177.712 174.990 0.021 0.000 1.295 620 C CA 0.165 59.212 59.018 0.049 0.000 1.738 620 C CB -0.891 26.886 27.740 0.062 0.000 1.987 620 C HN 0.378 nan 8.230 nan 0.000 0.492 621 I N 0.280 120.857 120.570 0.012 0.000 2.353 621 I HA -0.155 4.016 4.170 0.001 0.000 0.248 621 I C 2.863 179.002 176.117 0.036 0.000 1.119 621 I CA 1.153 62.452 61.300 -0.002 0.000 1.417 621 I CB -0.599 37.377 38.000 -0.040 0.000 1.078 621 I HN 0.315 nan 8.210 nan 0.000 0.421 622 R N 0.959 121.514 120.500 0.090 0.000 2.091 622 R HA -0.169 4.172 4.340 0.001 0.000 0.238 622 R C 2.435 178.770 176.300 0.059 0.000 1.136 622 R CA 1.350 57.526 56.100 0.128 0.000 0.959 622 R CB -0.049 30.395 30.300 0.240 0.000 0.856 622 R HN 0.184 nan 8.270 nan 0.000 0.437 623 R N 0.610 121.139 120.500 0.048 0.000 2.115 623 R HA -0.109 4.231 4.340 0.001 0.000 0.230 623 R C 2.213 178.515 176.300 0.003 0.000 1.111 623 R CA 0.736 56.849 56.100 0.021 0.000 0.976 623 R CB -0.807 29.505 30.300 0.019 0.000 0.870 623 R HN 0.263 nan 8.270 nan 0.000 0.445 624 L N 0.855 122.082 121.223 0.007 0.000 2.056 624 L HA -0.039 4.302 4.340 0.001 0.000 0.207 624 L C 2.043 178.924 176.870 0.018 0.000 1.078 624 L CA 1.551 56.393 54.840 0.004 0.000 0.749 624 L CB -0.377 41.689 42.059 0.011 0.000 0.901 624 L HN 0.030 nan 8.230 nan 0.000 0.433 625 I N -0.492 120.094 120.570 0.026 0.000 2.394 625 I HA -0.249 3.921 4.170 0.001 0.000 0.251 625 I C 2.496 178.640 176.117 0.045 0.000 1.136 625 I CA 1.407 62.729 61.300 0.038 0.000 1.425 625 I CB -0.352 37.668 38.000 0.033 0.000 1.079 625 I HN 0.446 nan 8.210 nan 0.000 0.425 626 E N 0.952 121.168 120.200 0.027 0.000 2.072 626 E HA -0.177 4.174 4.350 0.001 0.000 0.191 626 E C 2.319 178.934 176.600 0.024 0.000 0.985 626 E CA 1.267 57.680 56.400 0.022 0.000 0.801 626 E CB 0.197 29.901 29.700 0.006 0.000 0.750 626 E HN 0.256 nan 8.360 nan 0.000 0.452 627 V N 1.490 121.403 119.914 -0.002 0.000 2.343 627 V HA -0.191 3.930 4.120 0.001 0.000 0.247 627 V C 0.999 177.130 176.094 0.061 0.000 1.051 627 V CA 1.908 64.184 62.300 -0.040 0.000 1.036 627 V CB -0.230 31.480 31.823 -0.189 0.000 0.654 627 V HN 0.226 nan 8.190 nan 0.000 0.451 628 D N -0.255 120.218 120.400 0.123 0.000 2.587 628 D HA 0.217 4.858 4.640 0.001 0.000 0.233 628 D C 1.727 178.193 176.300 0.278 0.000 1.213 628 D CA 0.585 54.753 54.000 0.281 0.000 0.827 628 D CB 0.404 41.317 40.800 0.187 0.000 1.006 628 D HN 0.463 nan 8.370 nan 0.000 0.490 629 K N 0.475 120.979 120.400 0.173 0.000 2.103 629 K HA -0.165 4.156 4.320 0.001 0.000 0.207 629 K C 1.462 178.145 176.600 0.138 0.000 1.048 629 K CA 1.285 57.650 56.287 0.130 0.000 0.930 629 K CB -0.542 32.005 32.500 0.078 0.000 0.716 629 K HN 0.061 nan 8.250 nan 0.000 0.444 630 D N -1.276 119.201 120.400 0.129 0.000 2.310 630 D HA -0.084 4.557 4.640 0.001 0.000 0.212 630 D C 1.403 177.707 176.300 0.008 0.000 0.965 630 D CA 0.533 54.553 54.000 0.034 0.000 0.879 630 D CB -0.227 40.547 40.800 -0.044 0.000 0.921 630 D HN 0.753 nan 8.370 nan 0.000 0.510 631 W N 0.808 122.124 121.300 0.028 0.000 2.770 631 W HA 0.045 4.706 4.660 0.001 0.000 0.256 631 W C 0.490 177.013 176.519 0.006 0.000 1.291 631 W CA 0.062 57.417 57.345 0.017 0.000 1.396 631 W CB 0.159 29.633 29.460 0.023 0.000 1.114 631 W HN -0.311 nan 8.180 nan 0.000 0.637 632 V N 4.583 124.629 119.914 0.221 0.000 2.439 632 V HA 0.089 4.210 4.120 0.001 0.000 0.271 632 V C -1.448 174.710 176.094 0.107 0.000 1.040 632 V CA -1.701 60.679 62.300 0.134 0.000 1.002 632 V CB -0.236 31.647 31.823 0.101 0.000 1.000 632 V HN -0.223 nan 8.190 nan 0.000 0.477 633 P HA 0.266 nan 4.420 nan 0.000 0.277 633 P C -0.468 176.912 177.300 0.133 0.000 1.240 633 P CA -0.310 62.846 63.100 0.092 0.000 0.798 633 P CB 1.231 32.980 31.700 0.082 0.000 0.979 634 D N -0.736 119.734 120.400 0.115 0.000 2.433 634 D HA 0.212 4.853 4.640 0.001 0.000 0.211 634 D C 0.593 176.952 176.300 0.099 0.000 1.114 634 D CA -0.345 53.741 54.000 0.144 0.000 0.837 634 D CB -0.284 40.579 40.800 0.104 0.000 0.984 634 D HN 0.322 nan 8.370 nan 0.000 0.505 635 A N 0.538 123.403 122.820 0.075 0.000 2.332 635 A HA 0.635 4.955 4.320 0.001 0.000 0.258 635 A C 0.623 178.196 177.584 -0.018 0.000 1.087 635 A CA -0.152 51.894 52.037 0.016 0.000 0.802 635 A CB 0.216 19.228 19.000 0.021 0.000 1.042 635 A HN 0.372 nan 8.150 nan 0.000 0.489 636 A N -0.025 122.731 122.820 -0.107 0.000 2.492 636 A HA 0.493 4.814 4.320 0.001 0.000 0.254 636 A C 1.483 179.064 177.584 -0.005 0.000 1.091 636 A CA 0.668 52.594 52.037 -0.186 0.000 0.768 636 A CB -0.884 18.013 19.000 -0.172 0.000 1.028 636 A HN 2.726 nan 8.150 nan 0.000 0.498 637 G N 1.784 110.655 108.800 0.118 0.000 2.176 637 G HA2 -0.151 3.810 3.960 0.001 0.000 0.253 637 G HA3 -0.151 3.810 3.960 0.001 0.000 0.253 637 G C 0.475 175.522 174.900 0.244 0.000 0.979 637 G CA 1.064 46.288 45.100 0.206 0.000 0.641 637 G HN 2.159 nan 8.290 nan 0.000 0.530 638 T N -1.556 113.174 114.554 0.293 0.000 2.918 638 T HA 0.893 5.243 4.350 0.001 0.000 0.286 638 T C 0.072 174.912 174.700 0.233 0.000 1.026 638 T CA 0.675 62.905 62.100 0.217 0.000 1.031 638 T CB 2.596 71.550 68.868 0.145 0.000 1.046 638 T HN 1.769 nan 8.240 nan 0.000 0.479 639 S N 1.286 117.013 115.700 0.045 0.000 2.724 639 S HA 0.663 5.134 4.470 0.001 0.000 0.278 639 S C -1.780 172.747 174.600 -0.121 0.000 1.190 639 S CA -1.091 56.998 58.200 -0.184 0.000 0.860 639 S CB 1.063 63.871 63.200 -0.654 0.000 1.206 639 S HN 0.998 nan 8.310 nan 0.000 0.507 640 L N 1.527 122.634 121.223 -0.192 0.000 2.325 640 L HA 0.642 4.983 4.340 0.001 0.000 0.281 640 L C -1.501 175.330 176.870 -0.065 0.000 1.004 640 L CA -0.544 54.248 54.840 -0.079 0.000 0.823 640 L CB 1.320 43.349 42.059 -0.049 0.000 1.236 640 L HN 0.808 nan 8.230 nan 0.000 0.415 641 Y N 4.923 125.143 120.300 -0.133 0.000 2.327 641 Y HA 0.563 5.114 4.550 0.001 0.000 0.336 641 Y C -0.665 175.196 175.900 -0.066 0.000 1.035 641 Y CA -0.316 57.731 58.100 -0.087 0.000 1.165 641 Y CB 1.116 39.524 38.460 -0.088 0.000 1.181 641 Y HN 0.376 nan 8.280 nan 0.000 0.494 642 V N 7.574 127.225 119.914 -0.439 0.000 2.394 642 V HA 0.413 4.534 4.120 0.001 0.000 0.282 642 V C -0.460 175.370 176.094 -0.441 0.000 1.031 642 V CA -0.831 61.284 62.300 -0.308 0.000 0.881 642 V CB 1.220 32.915 31.823 -0.213 0.000 0.982 642 V HN 0.593 nan 8.190 nan 0.000 0.451 643 R N 6.869 127.259 120.500 -0.184 0.000 2.402 643 R HA 0.500 4.840 4.340 0.001 0.000 0.290 643 R C -3.045 173.205 176.300 -0.082 0.000 1.321 643 R CA -2.121 53.926 56.100 -0.088 0.000 1.283 643 R CB 1.099 31.462 30.300 0.105 0.000 1.111 643 R HN 0.385 nan 8.270 nan 0.000 0.578 644 P HA 0.227 nan 4.420 nan 0.000 0.279 644 P C -1.122 176.056 177.300 -0.204 0.000 1.239 644 P CA -0.391 62.605 63.100 -0.173 0.000 0.789 644 P CB 1.488 33.099 31.700 -0.149 0.000 0.933 645 V N 3.643 123.308 119.914 -0.416 0.000 2.888 645 V HA 0.478 4.599 4.120 0.001 0.000 0.309 645 V C -0.880 174.972 176.094 -0.405 0.000 1.114 645 V CA -0.650 61.362 62.300 -0.480 0.000 0.940 645 V CB 2.209 33.415 31.823 -1.028 0.000 1.021 645 V HN 0.299 nan 8.190 nan 0.000 0.426 646 L N 6.300 127.432 121.223 -0.150 0.000 2.406 646 L HA 0.816 5.156 4.340 0.001 0.000 0.272 646 L C -0.741 176.162 176.870 0.055 0.000 0.980 646 L CA -0.173 54.661 54.840 -0.010 0.000 0.831 646 L CB 1.470 43.570 42.059 0.069 0.000 1.253 646 L HN 0.723 nan 8.230 nan 0.000 0.406 647 I N 1.125 121.762 120.570 0.112 0.000 2.785 647 I HA 0.912 5.082 4.170 0.001 0.000 0.302 647 I C 0.360 176.553 176.117 0.128 0.000 1.069 647 I CA -0.875 60.506 61.300 0.136 0.000 1.045 647 I CB 2.143 40.260 38.000 0.193 0.000 1.236 647 I HN 0.673 nan 8.210 nan 0.000 0.429 648 G N 1.710 110.578 108.800 0.113 0.000 2.432 648 G HA2 0.253 4.214 3.960 0.001 0.000 0.257 648 G HA3 0.253 4.214 3.960 0.001 0.000 0.257 648 G C -0.280 174.690 174.900 0.116 0.000 1.238 648 G CA -0.252 44.914 45.100 0.109 0.000 0.838 648 G HN 0.744 nan 8.290 nan 0.000 0.547 649 N N 0.039 118.805 118.700 0.110 0.000 2.588 649 N HA 0.073 4.814 4.740 0.001 0.000 0.298 649 N C -0.439 175.100 175.510 0.047 0.000 1.718 649 N CA -0.463 52.638 53.050 0.086 0.000 0.888 649 N CB 0.767 39.305 38.487 0.085 0.000 1.389 649 N HN 0.569 nan 8.380 nan 0.000 0.491 650 E N 0.724 120.953 120.200 0.049 0.000 2.257 650 E HA 0.262 4.613 4.350 0.001 0.000 0.278 650 E C -2.187 174.378 176.600 -0.057 0.000 1.049 650 E CA -1.842 54.560 56.400 0.003 0.000 0.876 650 E CB 0.943 30.666 29.700 0.038 0.000 1.035 650 E HN 0.124 nan 8.360 nan 0.000 0.419 651 P HA 0.155 nan 4.420 nan 0.000 0.246 651 P C -1.354 175.780 177.300 -0.276 0.000 1.686 651 P CA 0.101 62.946 63.100 -0.426 0.000 0.867 651 P CB 0.399 31.649 31.700 -0.750 0.000 1.733 652 S N -0.484 115.146 115.700 -0.117 0.000 2.595 652 S HA 0.402 4.873 4.470 0.001 0.000 0.281 652 S C 0.481 175.068 174.600 -0.022 0.000 1.117 652 S CA -0.641 57.523 58.200 -0.059 0.000 0.873 652 S CB 1.395 64.573 63.200 -0.037 0.000 1.108 652 S HN 0.009 nan 8.310 nan 0.000 0.477 653 L N 1.346 122.568 121.223 -0.001 0.000 2.653 653 L HA 0.296 4.637 4.340 0.001 0.000 0.231 653 L C 1.119 178.110 176.870 0.202 0.000 1.153 653 L CA -0.129 54.757 54.840 0.076 0.000 0.933 653 L CB -0.461 41.605 42.059 0.012 0.000 1.175 653 L HN 0.746 nan 8.230 nan 0.000 0.473 654 G N 0.045 108.898 108.800 0.088 0.000 2.377 654 G HA2 0.399 4.360 3.960 0.001 0.000 0.299 654 G HA3 0.399 4.360 3.960 0.001 0.000 0.299 654 G C -0.225 174.568 174.900 -0.177 0.000 1.150 654 G CA -0.312 44.767 45.100 -0.035 0.000 0.847 654 G HN -0.103 nan 8.290 nan 0.000 0.501 655 V N 2.572 122.226 119.914 -0.432 0.000 2.364 655 V HA 0.407 4.528 4.120 0.001 0.000 0.252 655 V C 0.451 176.403 176.094 -0.237 0.000 1.075 655 V CA 0.174 62.126 62.300 -0.581 0.000 1.033 655 V CB -1.039 30.414 31.823 -0.616 0.000 1.116 655 V HN 0.973 nan 8.190 nan 0.000 0.488 656 S N 2.813 118.435 115.700 -0.131 0.000 2.672 656 S HA 0.527 4.998 4.470 0.001 0.000 0.271 656 S C -0.767 173.825 174.600 -0.013 0.000 1.171 656 S CA -1.077 57.087 58.200 -0.061 0.000 0.817 656 S CB 1.532 64.705 63.200 -0.045 0.000 1.150 656 S HN 0.538 nan 8.310 nan 0.000 0.478 657 Q N 1.483 121.283 119.800 -0.001 0.000 2.255 657 Q HA 0.369 4.709 4.340 0.001 0.000 0.280 657 Q C -2.556 173.480 176.000 0.060 0.000 1.068 657 Q CA -0.514 55.303 55.803 0.024 0.000 0.911 657 Q CB -0.100 28.654 28.738 0.025 0.000 1.157 657 Q HN 0.415 nan 8.270 nan 0.000 0.380 658 P HA 0.093 nan 4.420 nan 0.000 0.271 658 P C -0.677 176.766 177.300 0.239 0.000 1.216 658 P CA -0.047 63.133 63.100 0.132 0.000 0.771 658 P CB 0.811 32.590 31.700 0.133 0.000 0.864 659 R N 1.511 122.098 120.500 0.145 0.000 2.334 659 R HA 0.213 4.554 4.340 0.001 0.000 0.216 659 R C 0.655 176.924 176.300 -0.053 0.000 0.905 659 R CA 0.114 56.244 56.100 0.050 0.000 1.064 659 R CB 0.327 30.598 30.300 -0.048 0.000 1.046 659 R HN 0.398 nan 8.270 nan 0.000 0.508 660 R N -0.039 120.544 120.500 0.139 0.000 2.604 660 R HA 0.590 4.931 4.340 0.001 0.000 0.270 660 R C -2.060 174.395 176.300 0.259 0.000 1.052 660 R CA -0.425 55.744 56.100 0.115 0.000 0.902 660 R CB 2.016 32.316 30.300 0.000 0.000 1.233 660 R HN 0.084 nan 8.270 nan 0.000 0.455 661 A N 2.758 125.747 122.820 0.281 0.000 2.609 661 A HA 0.723 5.044 4.320 0.001 0.000 0.291 661 A C -2.170 175.519 177.584 0.175 0.000 1.096 661 A CA -0.610 51.544 52.037 0.195 0.000 0.684 661 A CB 1.966 21.028 19.000 0.103 0.000 1.282 661 A HN 0.490 nan 8.150 nan 0.000 0.412 662 L N 0.706 122.043 121.223 0.190 0.000 2.438 662 L HA 0.732 5.073 4.340 0.001 0.000 0.270 662 L C -1.605 175.435 176.870 0.284 0.000 0.972 662 L CA -0.334 54.648 54.840 0.237 0.000 0.831 662 L CB 1.611 43.794 42.059 0.207 0.000 1.273 662 L HN 0.747 nan 8.230 nan 0.000 0.405 663 L N 6.071 127.462 121.223 0.280 0.000 2.305 663 L HA 0.718 5.059 4.340 0.001 0.000 0.284 663 L C -1.346 175.597 176.870 0.123 0.000 1.013 663 L CA -0.530 54.385 54.840 0.125 0.000 0.819 663 L CB 0.934 43.008 42.059 0.026 0.000 1.227 663 L HN 0.710 nan 8.230 nan 0.000 0.417 664 F N 3.686 123.591 119.950 -0.073 0.000 2.599 664 F HA 0.835 5.362 4.527 0.001 0.000 0.311 664 F C -1.563 174.186 175.800 -0.085 0.000 1.076 664 F CA -1.102 56.839 58.000 -0.098 0.000 0.937 664 F CB 1.426 40.365 39.000 -0.103 0.000 1.282 664 F HN -0.002 nan 8.300 nan 0.000 0.460 665 V N 4.100 124.056 119.914 0.070 0.000 2.531 665 V HA 0.590 4.711 4.120 0.001 0.000 0.301 665 V C -0.143 176.019 176.094 0.113 0.000 1.034 665 V CA -0.734 61.568 62.300 0.002 0.000 0.865 665 V CB 1.531 33.324 31.823 -0.050 0.000 0.995 665 V HN 0.889 nan 8.190 nan 0.000 0.424 666 I N 2.817 123.473 120.570 0.144 0.000 2.693 666 I HA 0.793 4.964 4.170 0.001 0.000 0.303 666 I C -1.074 175.150 176.117 0.178 0.000 1.025 666 I CA -0.954 60.496 61.300 0.249 0.000 1.086 666 I CB 2.141 40.383 38.000 0.403 0.000 1.268 666 I HN 0.376 nan 8.210 nan 0.000 0.440 667 L N 3.814 125.138 121.223 0.168 0.000 2.342 667 L HA 0.709 5.050 4.340 0.001 0.000 0.271 667 L C -1.144 175.715 176.870 -0.019 0.000 1.008 667 L CA -0.601 54.266 54.840 0.045 0.000 0.818 667 L CB 2.086 44.131 42.059 -0.023 0.000 1.296 667 L HN 0.686 nan 8.230 nan 0.000 0.427 668 C N 2.052 121.312 119.300 -0.066 0.000 2.505 668 C HA 0.405 4.866 4.460 0.001 0.000 0.342 668 C C -2.575 172.334 174.990 -0.136 0.000 1.121 668 C CA -1.276 57.613 59.018 -0.215 0.000 1.306 668 C CB 2.066 29.600 27.740 -0.343 0.000 1.897 668 C HN 0.444 nan 8.230 nan 0.000 0.446 669 P HA 0.268 nan 4.420 nan 0.000 0.276 669 P C -0.491 176.774 177.300 -0.058 0.000 1.253 669 P CA 0.379 63.471 63.100 -0.013 0.000 0.766 669 P CB 0.975 32.733 31.700 0.097 0.000 0.845 670 V N 1.483 121.384 119.914 -0.022 0.000 2.628 670 V HA 0.914 5.035 4.120 0.001 0.000 0.306 670 V C 0.333 176.454 176.094 0.045 0.000 1.045 670 V CA -0.667 61.635 62.300 0.004 0.000 0.905 670 V CB 1.656 33.518 31.823 0.065 0.000 0.997 670 V HN 0.606 nan 8.190 nan 0.000 0.436 671 G N 1.630 110.461 108.800 0.050 0.000 2.642 671 G HA2 0.773 4.733 3.960 0.001 0.000 0.291 671 G HA3 0.773 4.733 3.960 0.001 0.000 0.291 671 G C 0.002 174.944 174.900 0.071 0.000 1.345 671 G CA -0.421 44.714 45.100 0.058 0.000 1.043 671 G HN 1.424 nan 8.290 nan 0.000 0.528 680 T N 3.150 117.710 114.554 0.010 0.000 2.743 680 T HA 0.713 5.064 4.350 0.001 0.000 0.292 680 T C -1.995 172.726 174.700 0.036 0.000 0.972 680 T CA -1.611 60.497 62.100 0.012 0.000 0.967 680 T CB 1.508 70.382 68.868 0.011 0.000 0.926 680 T HN 0.781 nan 8.240 nan 0.000 0.459 681 P HA 0.319 nan 4.420 nan 0.000 0.275 681 P C -0.255 177.182 177.300 0.229 0.000 1.227 681 P CA -0.452 62.722 63.100 0.122 0.000 0.781 681 P CB 1.079 32.810 31.700 0.052 0.000 0.906 682 V N -0.063 120.004 119.914 0.256 0.000 2.715 682 V HA 0.722 4.843 4.120 0.001 0.000 0.310 682 V C 0.008 176.112 176.094 0.015 0.000 1.054 682 V CA -0.968 61.431 62.300 0.165 0.000 0.928 682 V CB 1.538 33.402 31.823 0.068 0.000 1.007 682 V HN 0.661 nan 8.190 nan 0.000 0.437 683 S N 4.125 119.789 115.700 -0.060 0.000 2.525 683 S HA 0.842 5.313 4.470 0.001 0.000 0.290 683 S C -0.636 173.894 174.600 -0.118 0.000 1.152 683 S CA -0.767 57.305 58.200 -0.214 0.000 1.072 683 S CB 1.110 64.212 63.200 -0.164 0.000 1.027 683 S HN 0.790 nan 8.310 nan 0.000 0.500 684 L N 2.343 123.489 121.223 -0.128 0.000 2.362 684 L HA 0.594 4.935 4.340 0.001 0.000 0.271 684 L C -0.885 175.929 176.870 -0.094 0.000 1.002 684 L CA -1.151 53.623 54.840 -0.109 0.000 0.818 684 L CB 1.740 43.735 42.059 -0.107 0.000 1.298 684 L HN 0.604 nan 8.230 nan 0.000 0.420 685 L N 2.736 123.891 121.223 -0.112 0.000 2.272 685 L HA 0.699 5.040 4.340 0.001 0.000 0.289 685 L C -0.128 176.694 176.870 -0.081 0.000 1.032 685 L CA -0.021 54.772 54.840 -0.078 0.000 0.810 685 L CB 1.282 43.286 42.059 -0.092 0.000 1.205 685 L HN 0.679 nan 8.230 nan 0.000 0.422 686 A N 4.376 127.200 122.820 0.005 0.000 2.508 686 A HA 0.487 4.808 4.320 0.001 0.000 0.336 686 A C -0.922 176.738 177.584 0.125 0.000 1.360 686 A CA -0.541 51.524 52.037 0.047 0.000 0.841 686 A CB -0.102 18.932 19.000 0.057 0.000 1.136 686 A HN 0.668 nan 8.150 nan 0.000 0.489 687 D N 3.393 123.850 120.400 0.094 0.000 2.408 687 D HA 0.408 5.048 4.640 0.001 0.000 0.243 687 D C -2.056 174.275 176.300 0.052 0.000 1.075 687 D CA -1.648 52.404 54.000 0.087 0.000 0.832 687 D CB 2.313 43.232 40.800 0.199 0.000 1.162 687 D HN 0.133 nan 8.370 nan 0.000 0.515 688 P HA -0.012 nan 4.420 nan 0.000 0.225 688 P C 0.833 178.120 177.300 -0.022 0.000 1.148 688 P CA 0.574 63.636 63.100 -0.064 0.000 0.779 688 P CB 0.364 31.966 31.700 -0.163 0.000 0.780 689 A N -1.385 121.331 122.820 -0.175 0.000 2.066 689 A HA -0.023 4.298 4.320 0.001 0.000 0.218 689 A C 0.696 178.078 177.584 -0.337 0.000 1.157 689 A CA 0.598 52.430 52.037 -0.341 0.000 0.670 689 A CB -1.015 17.615 19.000 -0.618 0.000 0.804 689 A HN 0.132 nan 8.150 nan 0.000 0.453 690 F N 1.141 121.182 119.950 0.152 0.000 2.371 690 F HA 0.442 4.970 4.527 0.001 0.000 0.363 690 F C -0.183 175.864 175.800 0.411 0.000 1.122 690 F CA -0.769 57.387 58.000 0.260 0.000 1.129 690 F CB 1.068 40.196 39.000 0.213 0.000 1.173 690 F HN -0.044 nan 8.300 nan 0.000 0.489 691 I N 4.269 125.154 120.570 0.526 0.000 2.362 691 I HA 0.308 4.479 4.170 0.001 0.000 0.289 691 I C 0.927 177.201 176.117 0.263 0.000 0.994 691 I CA -0.435 61.138 61.300 0.455 0.000 1.158 691 I CB 1.555 39.823 38.000 0.448 0.000 1.315 691 I HN 0.743 nan 8.210 nan 0.000 0.451 692 R N 4.170 124.679 120.500 0.015 0.000 2.062 692 R HA 0.264 4.605 4.340 0.001 0.000 0.226 692 R C 0.459 176.606 176.300 -0.255 0.000 1.125 692 R CA 0.991 56.783 56.100 -0.513 0.000 0.966 692 R CB 0.514 30.124 30.300 -1.150 0.000 0.861 692 R HN 0.800 nan 8.270 nan 0.000 0.433 693 A N -1.021 121.732 122.820 -0.111 0.000 2.566 693 A HA 0.460 4.781 4.320 0.001 0.000 0.292 693 A C -2.005 175.639 177.584 0.100 0.000 1.112 693 A CA -0.718 51.288 52.037 -0.051 0.000 0.707 693 A CB 1.141 20.031 19.000 -0.184 0.000 1.302 693 A HN 0.325 nan 8.150 nan 0.000 0.409 694 W N 1.286 122.533 121.300 -0.090 0.000 2.950 694 W HA 0.538 5.199 4.660 0.001 0.000 0.340 694 W C -1.283 175.203 176.519 -0.054 0.000 1.139 694 W CA -0.525 56.836 57.345 0.027 0.000 1.188 694 W CB 1.853 31.393 29.460 0.133 0.000 1.426 694 W HN 0.576 nan 8.180 nan 0.000 0.531 695 V N 3.927 123.765 119.914 -0.126 0.000 2.529 695 V HA 0.259 4.380 4.120 0.001 0.000 0.292 695 V C 1.084 177.274 176.094 0.160 0.000 1.028 695 V CA 2.355 64.621 62.300 -0.058 0.000 1.074 695 V CB 0.352 32.113 31.823 -0.103 0.000 0.958 695 V HN 0.986 nan 8.190 nan 0.000 0.481 696 G N 3.526 112.391 108.800 0.109 0.000 2.175 696 G HA2 -0.137 3.824 3.960 0.001 0.000 0.244 696 G HA3 -0.137 3.824 3.960 0.001 0.000 0.244 696 G C 0.472 175.460 174.900 0.147 0.000 0.982 696 G CA 0.117 45.299 45.100 0.136 0.000 0.641 696 G HN 1.259 nan 8.290 nan 0.000 0.527 697 G N -1.024 107.867 108.800 0.151 0.000 2.695 697 G HA2 0.665 4.626 3.960 0.001 0.000 0.213 697 G HA3 0.665 4.626 3.960 0.001 0.000 0.213 697 G C 1.000 175.976 174.900 0.127 0.000 1.406 697 G CA 1.007 46.186 45.100 0.131 0.000 1.049 697 G HN 1.348 nan 8.290 nan 0.000 0.573 698 V N -2.646 117.335 119.914 0.110 0.000 3.078 698 V HA 0.467 4.588 4.120 0.001 0.000 0.344 698 V C 1.622 177.794 176.094 0.131 0.000 1.409 698 V CA 0.569 62.987 62.300 0.197 0.000 1.146 698 V CB 0.332 32.224 31.823 0.117 0.000 1.126 698 V HN 0.769 nan 8.190 nan 0.000 0.513 699 G N 2.396 111.196 108.800 -0.000 0.000 2.598 699 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 699 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 699 G C 0.973 175.802 174.900 -0.117 0.000 1.131 699 G CA 0.889 45.928 45.100 -0.102 0.000 0.785 699 G HN 0.865 nan 8.290 nan 0.000 0.539 700 N N -1.730 116.881 118.700 -0.147 0.000 2.322 700 N HA 0.171 4.912 4.740 0.001 0.000 0.194 700 N C -0.557 174.701 175.510 -0.419 0.000 1.126 700 N CA -0.329 52.537 53.050 -0.307 0.000 0.845 700 N CB 0.043 38.285 38.487 -0.408 0.000 0.976 700 N HN 0.290 nan 8.380 nan 0.000 0.475 701 Y N 0.407 120.668 120.300 -0.064 0.000 2.446 701 Y HA 0.342 4.893 4.550 0.001 0.000 0.345 701 Y C 0.070 175.940 175.900 -0.051 0.000 0.984 701 Y CA -1.252 56.813 58.100 -0.058 0.000 1.058 701 Y CB 1.737 40.170 38.460 -0.044 0.000 1.220 701 Y HN -0.192 nan 8.280 nan 0.000 0.455 702 K N 3.891 124.322 120.400 0.052 0.000 2.307 702 K HA 0.350 4.671 4.320 0.001 0.000 0.240 702 K C -1.281 175.250 176.600 -0.115 0.000 1.214 702 K CA 0.022 56.232 56.287 -0.128 0.000 1.149 702 K CB -0.461 31.764 32.500 -0.459 0.000 1.668 702 K HN 0.557 nan 8.250 nan 0.000 0.314 703 L N 0.003 121.329 121.223 0.172 0.000 2.322 703 L HA 0.318 4.659 4.340 0.001 0.000 0.279 703 L C 1.740 178.899 176.870 0.483 0.000 1.036 703 L CA -0.739 54.242 54.840 0.235 0.000 0.807 703 L CB 1.508 43.648 42.059 0.135 0.000 1.226 703 L HN 0.455 nan 8.230 nan 0.000 0.433 704 G N 1.576 110.665 108.800 0.483 0.000 2.469 704 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 704 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 704 G C 1.384 176.498 174.900 0.357 0.000 1.136 704 G CA 0.932 46.331 45.100 0.497 0.000 0.759 704 G HN 0.927 nan 8.290 nan 0.000 0.562 705 G N 0.532 109.453 108.800 0.202 0.000 2.479 705 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 705 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 705 G C 1.579 176.477 174.900 -0.004 0.000 1.115 705 G CA 1.043 46.199 45.100 0.094 0.000 0.757 705 G HN 0.600 nan 8.290 nan 0.000 0.560 706 N N -1.202 117.427 118.700 -0.117 0.000 2.494 706 N HA 0.042 4.782 4.740 0.001 0.000 0.182 706 N C 1.344 176.440 175.510 -0.691 0.000 1.076 706 N CA 0.444 53.224 53.050 -0.449 0.000 0.908 706 N CB -0.005 38.086 38.487 -0.659 0.000 0.967 706 N HN 0.483 nan 8.380 nan 0.000 0.449 707 Y N -0.337 120.014 120.300 0.084 0.000 2.500 707 Y HA 0.280 4.831 4.550 0.001 0.000 0.284 707 Y C 2.539 178.482 175.900 0.072 0.000 1.118 707 Y CA 0.160 58.313 58.100 0.088 0.000 1.241 707 Y CB -0.609 37.932 38.460 0.136 0.000 1.171 707 Y HN -0.053 nan 8.280 nan 0.000 0.540 708 G N 1.980 110.879 108.800 0.165 0.000 2.476 708 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 708 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 708 G C -0.437 174.515 174.900 0.086 0.000 1.164 708 G CA 1.027 46.194 45.100 0.113 0.000 0.768 708 G HN 0.300 nan 8.290 nan 0.000 0.560 709 P HA -0.024 nan 4.420 nan 0.000 0.234 709 P C 1.604 178.967 177.300 0.105 0.000 1.167 709 P CA 1.679 64.821 63.100 0.070 0.000 0.763 709 P CB -0.143 31.588 31.700 0.052 0.000 0.835 710 T N -4.091 110.536 114.554 0.122 0.000 3.067 710 T HA 0.030 4.381 4.350 0.001 0.000 0.257 710 T C 1.797 176.597 174.700 0.167 0.000 1.105 710 T CA 0.234 62.474 62.100 0.233 0.000 1.104 710 T CB -1.056 67.989 68.868 0.295 0.000 0.925 710 T HN -0.157 nan 8.240 nan 0.000 0.498 711 V N 1.501 121.482 119.914 0.112 0.000 2.287 711 V HA -0.090 4.031 4.120 0.001 0.000 0.248 711 V C 2.549 178.656 176.094 0.020 0.000 1.053 711 V CA 1.639 63.981 62.300 0.069 0.000 1.027 711 V CB -0.844 31.017 31.823 0.064 0.000 0.646 711 V HN 0.421 nan 8.190 nan 0.000 0.447 712 L N -0.037 121.193 121.223 0.012 0.000 2.093 712 L HA -0.086 4.255 4.340 0.001 0.000 0.208 712 L C 2.288 179.078 176.870 -0.134 0.000 1.085 712 L CA 1.711 56.535 54.840 -0.028 0.000 0.755 712 L CB -0.381 41.684 42.059 0.010 0.000 0.904 712 L HN 0.163 nan 8.230 nan 0.000 0.435 713 V N -0.753 119.040 119.914 -0.203 0.000 2.427 713 V HA -0.247 3.874 4.120 0.001 0.000 0.248 713 V C 2.538 178.416 176.094 -0.361 0.000 1.051 713 V CA 1.735 63.731 62.300 -0.506 0.000 1.048 713 V CB -0.781 30.758 31.823 -0.473 0.000 0.666 713 V HN 0.546 nan 8.190 nan 0.000 0.456 714 Q N -0.242 119.456 119.800 -0.169 0.000 2.119 714 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 714 Q C 2.346 178.285 176.000 -0.101 0.000 0.972 714 Q CA 1.334 57.066 55.803 -0.119 0.000 0.847 714 Q CB -0.063 28.659 28.738 -0.026 0.000 0.903 714 Q HN 0.599 nan 8.270 nan 0.000 0.433 715 Q N 0.260 120.011 119.800 -0.081 0.000 2.167 715 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 715 Q C 1.768 177.727 176.000 -0.069 0.000 0.970 715 Q CA 1.207 56.977 55.803 -0.055 0.000 0.855 715 Q CB -0.085 28.634 28.738 -0.032 0.000 0.911 715 Q HN 0.323 nan 8.270 nan 0.000 0.438 716 E N 0.746 120.875 120.200 -0.118 0.000 2.152 716 E HA -0.046 4.304 4.350 0.001 0.000 0.192 716 E C 1.698 178.241 176.600 -0.094 0.000 0.983 716 E CA 1.095 57.433 56.400 -0.104 0.000 0.818 716 E CB -0.127 29.467 29.700 -0.177 0.000 0.758 716 E HN 0.269 nan 8.360 nan 0.000 0.467 717 A N 0.324 123.062 122.820 -0.138 0.000 1.898 717 A HA -0.071 4.250 4.320 0.001 0.000 0.216 717 A C 2.221 179.767 177.584 -0.064 0.000 1.181 717 A CA 1.175 53.144 52.037 -0.113 0.000 0.620 717 A CB -0.626 18.281 19.000 -0.154 0.000 0.819 717 A HN 0.332 nan 8.150 nan 0.000 0.442 718 L N -0.657 120.534 121.223 -0.054 0.000 2.141 718 L HA -0.143 4.198 4.340 0.001 0.000 0.209 718 L C 2.185 179.045 176.870 -0.017 0.000 1.094 718 L CA 1.015 55.837 54.840 -0.029 0.000 0.763 718 L CB -0.295 41.750 42.059 -0.023 0.000 0.908 718 L HN 0.186 nan 8.230 nan 0.000 0.437 719 K N 0.218 120.607 120.400 -0.017 0.000 2.288 719 K HA -0.011 4.310 4.320 0.001 0.000 0.201 719 K C 1.668 178.268 176.600 0.000 0.000 1.048 719 K CA 0.904 57.188 56.287 -0.005 0.000 0.956 719 K CB -0.101 32.399 32.500 -0.000 0.000 0.746 719 K HN 0.327 nan 8.250 nan 0.000 0.461 720 R N -0.215 120.283 120.500 -0.005 0.000 2.427 720 R HA 0.097 4.438 4.340 0.001 0.000 0.262 720 R C 0.486 176.786 176.300 0.000 0.000 0.943 720 R CA 0.474 56.575 56.100 0.001 0.000 1.081 720 R CB 0.454 30.757 30.300 0.004 0.000 1.166 720 R HN 0.297 nan 8.270 nan 0.000 0.534 721 G N 0.800 109.599 108.800 -0.001 0.000 2.143 721 G HA2 -0.278 3.683 3.960 0.001 0.000 0.249 721 G HA3 -0.278 3.683 3.960 0.001 0.000 0.249 721 G C 0.196 175.096 174.900 0.000 0.000 0.981 721 G CA -0.023 45.080 45.100 0.005 0.000 0.665 721 G HN 0.358 nan 8.290 nan 0.000 0.528 722 C N -0.470 118.820 119.300 -0.017 0.000 2.399 722 C HA 0.670 5.131 4.460 0.001 0.000 0.348 722 C C 1.666 176.637 174.990 -0.031 0.000 1.183 722 C CA -0.260 58.739 59.018 -0.032 0.000 2.023 722 C CB 1.665 29.372 27.740 -0.055 0.000 2.361 722 C HN 0.560 nan 8.230 nan 0.000 0.521 723 E N -0.365 119.818 120.200 -0.028 0.000 2.127 723 E HA 0.006 4.357 4.350 0.001 0.000 0.191 723 E C 0.695 177.270 176.600 -0.041 0.000 0.964 723 E CA 0.749 57.138 56.400 -0.019 0.000 0.832 723 E CB 0.250 29.956 29.700 0.009 0.000 0.790 723 E HN 0.524 nan 8.360 nan 0.000 0.465 724 Q N -0.227 119.535 119.800 -0.062 0.000 2.668 724 Q HA 0.428 4.769 4.340 0.001 0.000 0.298 724 Q C -1.058 174.840 176.000 -0.170 0.000 1.071 724 Q CA -0.829 54.921 55.803 -0.089 0.000 0.789 724 Q CB 2.429 31.139 28.738 -0.047 0.000 1.497 724 Q HN -0.060 nan 8.270 nan 0.000 0.460 725 V N 1.807 121.561 119.914 -0.267 0.000 2.435 725 V HA 0.355 4.476 4.120 0.001 0.000 0.290 725 V C -0.466 175.315 176.094 -0.522 0.000 1.030 725 V CA -0.787 61.203 62.300 -0.517 0.000 0.881 725 V CB 1.474 32.697 31.823 -0.999 0.000 0.983 725 V HN 0.532 nan 8.190 nan 0.000 0.445 726 L N 5.465 126.448 121.223 -0.399 0.000 2.264 726 L HA 0.531 4.872 4.340 0.001 0.000 0.287 726 L C -0.877 175.868 176.870 -0.209 0.000 1.039 726 L CA -0.302 54.405 54.840 -0.222 0.000 0.829 726 L CB 0.534 42.520 42.059 -0.121 0.000 1.211 726 L HN 0.650 nan 8.230 nan 0.000 0.427 727 W N 6.717 128.036 121.300 0.033 0.000 2.485 727 W HA 0.414 5.075 4.660 0.001 0.000 0.315 727 W C -0.328 176.233 176.519 0.071 0.000 1.304 727 W CA -0.379 57.005 57.345 0.065 0.000 1.345 727 W CB 0.251 29.742 29.460 0.052 0.000 1.368 727 W HN 0.341 nan 8.180 nan 0.000 0.497 728 L N 3.820 125.229 121.223 0.311 0.000 2.360 728 L HA 0.532 4.873 4.340 0.001 0.000 0.271 728 L C -0.681 176.394 176.870 0.343 0.000 1.057 728 L CA -1.317 53.668 54.840 0.241 0.000 0.803 728 L CB 0.942 43.077 42.059 0.126 0.000 1.207 728 L HN 0.319 nan 8.230 nan 0.000 0.445 729 Y N 0.728 121.105 120.300 0.129 0.000 2.504 729 Y HA 0.615 5.166 4.550 0.001 0.000 0.344 729 Y C 0.227 176.153 175.900 0.043 0.000 1.023 729 Y CA 0.027 58.170 58.100 0.072 0.000 1.020 729 Y CB 1.976 40.432 38.460 -0.007 0.000 1.282 729 Y HN 0.766 nan 8.280 nan 0.000 0.454 730 G N 5.576 113.970 108.800 -0.677 0.000 2.829 730 G HA2 -0.189 3.772 3.960 0.001 0.000 0.628 730 G HA3 -0.189 3.772 3.960 0.001 0.000 0.628 730 G C -2.131 172.670 174.900 -0.164 0.000 1.412 730 G CA -0.482 44.304 45.100 -0.523 0.000 0.864 730 G HN 0.589 nan 8.290 nan 0.000 0.544 731 P HA 0.011 nan 4.420 nan 0.000 0.223 731 P C 0.893 178.032 177.300 -0.268 0.000 1.151 731 P CA 1.854 64.863 63.100 -0.152 0.000 0.787 731 P CB -0.008 31.623 31.700 -0.115 0.000 0.788 732 D N -1.840 118.452 120.400 -0.181 0.000 2.339 732 D HA -0.097 4.543 4.640 0.001 0.000 0.217 732 D C -0.109 176.154 176.300 -0.062 0.000 1.050 732 D CA -0.440 53.470 54.000 -0.151 0.000 0.856 732 D CB -1.614 39.148 40.800 -0.063 0.000 0.922 732 D HN 0.307 nan 8.370 nan 0.000 0.518 733 H N 0.210 119.298 119.070 0.030 0.000 2.680 733 H HA -0.155 4.402 4.556 0.001 0.000 0.328 733 H C -0.575 174.772 175.328 0.033 0.000 1.139 733 H CA 0.001 56.083 56.048 0.056 0.000 1.124 733 H CB -1.823 28.007 29.762 0.113 0.000 1.584 733 H HN 0.353 nan 8.280 nan 0.000 0.410 734 Q N 1.399 121.293 119.800 0.157 0.000 2.313 734 Q HA 0.228 4.569 4.340 0.001 0.000 0.266 734 Q C -0.036 176.024 176.000 0.101 0.000 0.989 734 Q CA -0.494 55.375 55.803 0.111 0.000 0.890 734 Q CB 0.898 29.712 28.738 0.128 0.000 1.200 734 Q HN 0.239 nan 8.270 nan 0.000 0.396 735 L N 2.847 124.089 121.223 0.032 0.000 2.369 735 L HA 0.054 4.395 4.340 0.001 0.000 0.279 735 L C 1.344 178.214 176.870 0.001 0.000 1.108 735 L CA 0.582 55.424 54.840 0.004 0.000 0.852 735 L CB 0.682 42.702 42.059 -0.067 0.000 1.169 735 L HN 0.858 nan 8.230 nan 0.000 0.452 736 T N -0.793 113.792 114.554 0.052 0.000 3.111 736 T HA 0.319 4.669 4.350 0.001 0.000 0.236 736 T C 0.492 175.197 174.700 0.009 0.000 0.984 736 T CA -0.148 61.960 62.100 0.013 0.000 1.195 736 T CB 0.406 69.283 68.868 0.016 0.000 0.929 736 T HN 0.378 nan 8.240 nan 0.000 0.431 737 E N 0.927 121.204 120.200 0.127 0.000 2.416 737 E HA 0.564 4.914 4.350 0.001 0.000 0.273 737 E C -1.391 175.375 176.600 0.276 0.000 0.935 737 E CA -0.917 55.584 56.400 0.168 0.000 0.784 737 E CB 2.799 32.602 29.700 0.171 0.000 1.301 737 E HN 0.351 nan 8.360 nan 0.000 0.454 738 V N -1.204 118.837 119.914 0.210 0.000 2.325 738 V HA 0.694 4.814 4.120 0.001 0.000 0.280 738 V C 0.721 176.935 176.094 0.199 0.000 1.016 738 V CA 0.202 62.588 62.300 0.143 0.000 0.818 738 V CB 0.137 31.998 31.823 0.063 0.000 1.019 738 V HN 0.988 nan 8.190 nan 0.000 0.434 739 G N 5.066 114.028 108.800 0.270 0.000 2.574 739 G HA2 -0.319 3.641 3.960 0.001 0.000 0.301 739 G HA3 -0.319 3.641 3.960 0.001 0.000 0.301 739 G C 0.751 175.906 174.900 0.425 0.000 1.166 739 G CA 1.052 46.356 45.100 0.341 0.000 0.971 739 G HN 2.036 nan 8.290 nan 0.000 0.542 740 T N -1.613 113.097 114.554 0.261 0.000 3.269 740 T HA 0.727 5.078 4.350 0.001 0.000 0.269 740 T C 0.386 175.185 174.700 0.165 0.000 0.993 740 T CA 0.424 62.671 62.100 0.244 0.000 0.909 740 T CB -0.119 68.883 68.868 0.223 0.000 1.115 740 T HN 0.560 nan 8.240 nan 0.000 0.543 741 M N 1.386 121.078 119.600 0.154 0.000 2.572 741 M HA 0.458 4.939 4.480 0.001 0.000 0.299 741 M C -0.659 175.703 176.300 0.103 0.000 1.205 741 M CA -0.909 54.461 55.300 0.118 0.000 0.876 741 M CB 2.030 34.695 32.600 0.109 0.000 1.728 741 M HN -0.026 nan 8.290 nan 0.000 0.458 742 N N 1.627 120.378 118.700 0.086 0.000 2.525 742 N HA 0.419 5.160 4.740 0.001 0.000 0.271 742 N C -1.230 174.296 175.510 0.026 0.000 1.194 742 N CA -0.092 52.972 53.050 0.024 0.000 0.964 742 N CB 1.656 40.145 38.487 0.003 0.000 1.126 742 N HN 0.607 nan 8.380 nan 0.000 0.452 743 I N 1.617 122.121 120.570 -0.110 0.000 2.392 743 I HA 0.395 4.566 4.170 0.001 0.000 0.295 743 I C -1.170 174.716 176.117 -0.385 0.000 0.985 743 I CA -0.588 60.622 61.300 -0.150 0.000 1.221 743 I CB 0.550 38.475 38.000 -0.125 0.000 1.366 743 I HN 0.265 nan 8.210 nan 0.000 0.467 744 F N 5.612 125.233 119.950 -0.548 0.000 2.563 744 F HA 0.593 5.121 4.527 0.001 0.000 0.316 744 F C -0.537 174.850 175.800 -0.688 0.000 1.076 744 F CA -0.622 56.948 58.000 -0.716 0.000 0.921 744 F CB 2.155 40.398 39.000 -1.261 0.000 1.209 744 F HN -0.013 nan 8.300 nan 0.000 0.462 745 V N 2.966 122.676 119.914 -0.341 0.000 2.531 745 V HA 0.275 4.395 4.120 0.001 0.000 0.301 745 V C -1.562 174.400 176.094 -0.220 0.000 1.034 745 V CA -0.963 61.097 62.300 -0.400 0.000 0.865 745 V CB 1.753 33.075 31.823 -0.835 0.000 0.995 745 V HN 0.547 nan 8.190 nan 0.000 0.424 746 Y N 7.187 127.410 120.300 -0.129 0.000 2.369 746 Y HA 0.755 5.306 4.550 0.001 0.000 0.337 746 Y C -0.884 175.097 175.900 0.136 0.000 0.961 746 Y CA -1.454 56.658 58.100 0.020 0.000 1.186 746 Y CB 1.078 39.603 38.460 0.108 0.000 1.139 746 Y HN 0.783 nan 8.280 nan 0.000 0.494 747 W N 2.553 123.786 121.300 -0.111 0.000 2.961 747 W HA 0.619 5.280 4.660 0.001 0.000 0.368 747 W C -1.876 174.555 176.519 -0.147 0.000 1.213 747 W CA -1.731 55.525 57.345 -0.148 0.000 1.173 747 W CB 0.238 29.694 29.460 -0.006 0.000 1.487 747 W HN 0.255 nan 8.180 nan 0.000 0.585 748 T N 2.348 116.922 114.554 0.034 0.000 2.738 748 T HA 0.215 4.566 4.350 0.001 0.000 0.298 748 T C -0.334 174.192 174.700 -0.290 0.000 0.962 748 T CA 0.096 62.144 62.100 -0.087 0.000 0.972 748 T CB -0.191 68.628 68.868 -0.082 0.000 0.928 748 T HN 0.450 nan 8.240 nan 0.000 0.474 749 H N 1.972 120.773 119.070 -0.448 0.000 2.703 749 H HA 0.109 4.665 4.556 0.001 0.000 0.377 749 H C 1.430 176.508 175.328 -0.417 0.000 1.392 749 H CA -0.003 55.653 56.048 -0.654 0.000 1.458 749 H CB 0.690 30.248 29.762 -0.340 0.000 1.529 749 H HN 0.681 nan 8.280 nan 0.000 0.619 750 E N -0.119 119.467 120.200 -1.025 0.000 2.273 750 E HA -0.192 4.159 4.350 0.001 0.000 0.198 750 E C 0.955 177.334 176.600 -0.369 0.000 1.002 750 E CA 1.338 57.349 56.400 -0.649 0.000 0.828 750 E CB 0.094 29.379 29.700 -0.691 0.000 0.747 750 E HN 0.669 nan 8.360 nan 0.000 0.491 751 D N -1.174 119.050 120.400 -0.294 0.000 2.333 751 D HA 0.006 4.646 4.640 0.001 0.000 0.208 751 D C 1.369 177.625 176.300 -0.073 0.000 0.984 751 D CA 0.884 54.812 54.000 -0.119 0.000 0.873 751 D CB 0.226 41.010 40.800 -0.026 0.000 0.935 751 D HN 0.191 nan 8.370 nan 0.000 0.521 752 G N -0.648 108.102 108.800 -0.083 0.000 2.184 752 G HA2 -0.184 3.777 3.960 0.001 0.000 0.206 752 G HA3 -0.184 3.777 3.960 0.001 0.000 0.206 752 G C -0.072 174.824 174.900 -0.007 0.000 0.995 752 G CA 0.047 45.116 45.100 -0.051 0.000 0.651 752 G HN 0.352 nan 8.290 nan 0.000 0.511 753 V N 2.106 122.036 119.914 0.027 0.000 2.481 753 V HA 0.512 4.633 4.120 0.001 0.000 0.286 753 V C 1.135 177.284 176.094 0.093 0.000 1.042 753 V CA -0.808 61.537 62.300 0.075 0.000 0.928 753 V CB 1.870 33.757 31.823 0.106 0.000 0.986 753 V HN 0.331 nan 8.190 nan 0.000 0.462 754 L N 5.681 126.968 121.223 0.108 0.000 2.418 754 L HA 0.360 4.701 4.340 0.001 0.000 0.274 754 L C 0.295 177.307 176.870 0.237 0.000 1.135 754 L CA 0.343 55.242 54.840 0.099 0.000 0.870 754 L CB 0.559 42.671 42.059 0.089 0.000 1.154 754 L HN 0.968 nan 8.230 nan 0.000 0.462 755 E N 4.369 124.726 120.200 0.263 0.000 2.408 755 E HA 0.499 4.849 4.350 0.001 0.000 0.275 755 E C -1.685 175.188 176.600 0.455 0.000 0.935 755 E CA -1.043 55.599 56.400 0.403 0.000 0.775 755 E CB 2.236 32.143 29.700 0.345 0.000 1.277 755 E HN 0.322 nan 8.360 nan 0.000 0.455 756 L N 2.279 123.787 121.223 0.475 0.000 2.319 756 L HA 0.595 4.936 4.340 0.001 0.000 0.281 756 L C -1.521 175.522 176.870 0.288 0.000 1.005 756 L CA -0.803 54.288 54.840 0.419 0.000 0.828 756 L CB 1.528 43.910 42.059 0.538 0.000 1.227 756 L HN 0.568 nan 8.230 nan 0.000 0.415 757 V N 4.817 124.789 119.914 0.097 0.000 2.680 757 V HA 0.803 4.924 4.120 0.001 0.000 0.309 757 V C -0.633 175.308 176.094 -0.254 0.000 1.052 757 V CA 0.025 62.297 62.300 -0.046 0.000 0.908 757 V CB 2.319 34.117 31.823 -0.042 0.000 1.001 757 V HN 0.923 nan 8.190 nan 0.000 0.431 758 T N 6.558 120.906 114.554 -0.343 0.000 2.916 758 T HA 0.625 4.976 4.350 0.001 0.000 0.305 758 T C -3.019 171.466 174.700 -0.358 0.000 1.119 758 T CA -1.571 60.172 62.100 -0.594 0.000 1.008 758 T CB 2.253 70.412 68.868 -1.181 0.000 1.129 758 T HN 0.548 nan 8.240 nan 0.000 0.480 759 P HA 0.244 nan 4.420 nan 0.000 0.268 759 P C -2.437 174.752 177.300 -0.186 0.000 1.205 759 P CA -0.903 62.076 63.100 -0.201 0.000 0.771 759 P CB 0.090 31.685 31.700 -0.175 0.000 0.858 760 P HA 0.116 nan 4.420 nan 0.000 0.274 760 P C -0.527 176.697 177.300 -0.127 0.000 1.246 760 P CA -0.084 62.946 63.100 -0.117 0.000 0.795 760 P CB 0.720 32.370 31.700 -0.082 0.000 1.006 761 L N 2.423 123.574 121.223 -0.120 0.000 2.384 761 L HA 0.137 4.478 4.340 0.001 0.000 0.258 761 L C 1.095 177.891 176.870 -0.123 0.000 1.266 761 L CA -0.086 54.676 54.840 -0.131 0.000 1.162 761 L CB -1.111 40.872 42.059 -0.127 0.000 1.375 761 L HN 0.404 nan 8.230 nan 0.000 0.420 762 N N 0.484 119.106 118.700 -0.131 0.000 2.214 762 N HA 0.173 4.913 4.740 0.001 0.000 0.214 762 N C 0.950 176.378 175.510 -0.137 0.000 1.132 762 N CA 0.359 53.339 53.050 -0.116 0.000 0.856 762 N CB 1.201 39.631 38.487 -0.096 0.000 1.020 762 N HN 0.502 nan 8.380 nan 0.000 0.509 763 G N -0.473 108.227 108.800 -0.167 0.000 2.428 763 G HA2 -0.271 3.690 3.960 0.001 0.000 0.199 763 G HA3 -0.271 3.690 3.960 0.001 0.000 0.199 763 G C 0.577 175.349 174.900 -0.213 0.000 1.005 763 G CA 0.118 45.116 45.100 -0.170 0.000 0.671 763 G HN 0.715 nan 8.290 nan 0.000 0.485 764 V N -0.793 118.950 119.914 -0.285 0.000 3.621 764 V HA 0.591 4.712 4.120 0.001 0.000 0.285 764 V C 0.587 176.521 176.094 -0.266 0.000 1.346 764 V CA -0.324 61.767 62.300 -0.347 0.000 1.104 764 V CB 0.104 31.546 31.823 -0.635 0.000 0.913 764 V HN 0.280 nan 8.190 nan 0.000 0.432 765 I N 2.268 122.705 120.570 -0.222 0.000 2.404 765 I HA 0.424 4.595 4.170 0.001 0.000 0.293 765 I C -0.368 175.647 176.117 -0.170 0.000 0.992 765 I CA -0.944 60.247 61.300 -0.181 0.000 1.149 765 I CB 1.763 39.660 38.000 -0.171 0.000 1.315 765 I HN 0.068 nan 8.210 nan 0.000 0.446 766 L N 8.842 129.985 121.223 -0.133 0.000 2.361 766 L HA 0.370 4.711 4.340 0.001 0.000 0.278 766 L C -2.174 174.632 176.870 -0.106 0.000 1.113 766 L CA -1.425 53.346 54.840 -0.115 0.000 0.849 766 L CB 0.870 42.899 42.059 -0.049 0.000 1.155 766 L HN 0.258 nan 8.230 nan 0.000 0.452 767 P HA 0.111 nan 4.420 nan 0.000 0.264 767 P C 0.128 177.384 177.300 -0.073 0.000 1.537 767 P CA -0.121 62.915 63.100 -0.108 0.000 1.189 767 P CB 0.170 31.793 31.700 -0.128 0.000 1.687 768 G N 1.905 110.678 108.800 -0.046 0.000 2.441 768 G HA2 0.148 4.109 3.960 0.001 0.000 0.243 768 G HA3 0.148 4.109 3.960 0.001 0.000 0.243 768 G C 1.209 176.100 174.900 -0.015 0.000 1.281 768 G CA -0.507 44.586 45.100 -0.011 0.000 0.854 768 G HN 0.197 nan 8.290 nan 0.000 0.560 769 V N 2.473 122.384 119.914 -0.005 0.000 2.379 769 V HA -0.136 3.985 4.120 0.001 0.000 0.245 769 V C 2.898 178.993 176.094 0.002 0.000 1.044 769 V CA 1.267 63.550 62.300 -0.028 0.000 1.036 769 V CB -0.408 31.412 31.823 -0.005 0.000 0.664 769 V HN 0.533 nan 8.190 nan 0.000 0.453 770 V N 0.337 120.288 119.914 0.062 0.000 2.427 770 V HA -0.227 3.894 4.120 0.001 0.000 0.248 770 V C 2.561 178.648 176.094 -0.013 0.000 1.051 770 V CA 2.201 64.518 62.300 0.029 0.000 1.048 770 V CB -0.842 30.980 31.823 -0.000 0.000 0.666 770 V HN 0.511 nan 8.190 nan 0.000 0.456 771 R N 0.203 120.749 120.500 0.076 0.000 2.083 771 R HA -0.267 4.073 4.340 0.001 0.000 0.237 771 R C 2.410 178.799 176.300 0.149 0.000 1.137 771 R CA 2.269 58.507 56.100 0.229 0.000 0.951 771 R CB -0.293 30.093 30.300 0.143 0.000 0.851 771 R HN 0.464 nan 8.270 nan 0.000 0.434 772 Q N 0.424 120.233 119.800 0.014 0.000 2.124 772 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 772 Q C 1.939 177.891 176.000 -0.080 0.000 0.977 772 Q CA 2.357 58.138 55.803 -0.035 0.000 0.850 772 Q CB -0.127 28.557 28.738 -0.090 0.000 0.901 772 Q HN 0.323 nan 8.270 nan 0.000 0.429 773 S N -0.095 115.493 115.700 -0.187 0.000 2.383 773 S HA -0.048 4.422 4.470 0.001 0.000 0.227 773 S C 1.763 176.305 174.600 -0.096 0.000 1.026 773 S CA 1.095 59.114 58.200 -0.301 0.000 0.981 773 S CB -0.242 62.720 63.200 -0.398 0.000 0.818 773 S HN 0.387 nan 8.310 nan 0.000 0.472 774 L N 0.891 121.967 121.223 -0.244 0.000 2.141 774 L HA -0.022 4.319 4.340 0.001 0.000 0.209 774 L C 2.179 178.949 176.870 -0.167 0.000 1.094 774 L CA 0.888 55.389 54.840 -0.565 0.000 0.763 774 L CB -0.600 40.788 42.059 -1.118 0.000 0.908 774 L HN 0.291 nan 8.230 nan 0.000 0.437 775 L N -0.477 120.771 121.223 0.041 0.000 2.056 775 L HA -0.190 4.151 4.340 0.001 0.000 0.207 775 L C 2.271 179.179 176.870 0.063 0.000 1.078 775 L CA 1.017 55.936 54.840 0.131 0.000 0.749 775 L CB -0.549 41.593 42.059 0.138 0.000 0.901 775 L HN 0.261 nan 8.230 nan 0.000 0.433 776 D N -0.250 120.197 120.400 0.078 0.000 2.097 776 D HA -0.230 4.411 4.640 0.001 0.000 0.195 776 D C 2.167 178.489 176.300 0.035 0.000 0.989 776 D CA 1.338 55.413 54.000 0.126 0.000 0.827 776 D CB -0.094 40.908 40.800 0.336 0.000 0.966 776 D HN 0.241 nan 8.370 nan 0.000 0.456 777 M N 0.481 120.088 119.600 0.013 0.000 2.086 777 M HA -0.148 4.333 4.480 0.001 0.000 0.261 777 M C 2.041 177.795 176.300 -0.911 0.000 1.067 777 M CA 1.643 56.773 55.300 -0.283 0.000 1.116 777 M CB 0.062 32.613 32.600 -0.081 0.000 1.348 777 M HN 0.002 nan 8.290 nan 0.000 0.407 778 A N -0.729 121.717 122.820 -0.622 0.000 1.969 778 A HA -0.219 4.102 4.320 0.001 0.000 0.218 778 A C 1.888 179.235 177.584 -0.394 0.000 1.169 778 A CA 1.688 53.338 52.037 -0.644 0.000 0.635 778 A CB -0.663 18.359 19.000 0.037 0.000 0.810 778 A HN 0.665 nan 8.150 nan 0.000 0.445 779 Q N -1.067 118.610 119.800 -0.205 0.000 2.187 779 Q HA -0.077 4.264 4.340 0.001 0.000 0.199 779 Q C 1.883 177.831 176.000 -0.086 0.000 0.957 779 Q CA 1.628 57.372 55.803 -0.099 0.000 0.857 779 Q CB -0.062 28.663 28.738 -0.021 0.000 0.929 779 Q HN 0.624 nan 8.270 nan 0.000 0.453 780 T N -0.405 114.074 114.554 -0.125 0.000 2.904 780 T HA -0.124 4.226 4.350 0.001 0.000 0.267 780 T C 0.775 175.522 174.700 0.078 0.000 1.059 780 T CA 0.885 62.963 62.100 -0.037 0.000 1.137 780 T CB -0.164 68.678 68.868 -0.043 0.000 0.879 780 T HN 0.416 nan 8.240 nan 0.000 0.467 781 W N 0.997 122.254 121.300 -0.071 0.000 2.379 781 W HA 0.229 4.890 4.660 0.001 0.000 0.307 781 W C 2.125 178.562 176.519 -0.137 0.000 1.200 781 W CA 0.766 58.042 57.345 -0.114 0.000 1.297 781 W CB -1.350 27.999 29.460 -0.185 0.000 1.140 781 W HN 0.436 nan 8.180 nan 0.000 0.507 782 G N 0.394 109.218 108.800 0.040 0.000 2.198 782 G HA2 -0.353 3.607 3.960 0.001 0.000 0.260 782 G HA3 -0.353 3.607 3.960 0.001 0.000 0.260 782 G C 0.839 175.723 174.900 -0.026 0.000 1.025 782 G CA 0.685 45.774 45.100 -0.018 0.000 0.769 782 G HN 0.412 nan 8.290 nan 0.000 0.507 783 E N -1.393 118.745 120.200 -0.103 0.000 2.340 783 E HA 0.341 4.692 4.350 0.001 0.000 0.194 783 E C 0.794 177.489 176.600 0.160 0.000 0.996 783 E CA 0.847 57.255 56.400 0.013 0.000 0.869 783 E CB 0.187 29.935 29.700 0.080 0.000 0.835 783 E HN 0.832 nan 8.360 nan 0.000 0.493 784 F N -1.899 118.184 119.950 0.223 0.000 2.745 784 F HA 0.478 5.006 4.527 0.001 0.000 0.316 784 F C -0.625 175.298 175.800 0.205 0.000 1.155 784 F CA -1.705 56.430 58.000 0.225 0.000 0.937 784 F CB 0.882 40.074 39.000 0.321 0.000 1.361 784 F HN -0.432 nan 8.300 nan 0.000 0.472 785 R N 1.209 121.989 120.500 0.467 0.000 2.389 785 R HA 0.637 4.978 4.340 0.001 0.000 0.295 785 R C -1.713 174.834 176.300 0.411 0.000 1.075 785 R CA -0.354 55.939 56.100 0.322 0.000 1.005 785 R CB 0.966 31.411 30.300 0.242 0.000 0.987 785 R HN 0.666 nan 8.270 nan 0.000 0.452 786 V N 5.896 125.974 119.914 0.272 0.000 2.378 786 V HA 0.455 4.576 4.120 0.001 0.000 0.288 786 V C -0.633 175.561 176.094 0.167 0.000 1.016 786 V CA -0.580 61.882 62.300 0.270 0.000 0.840 786 V CB 1.482 33.431 31.823 0.210 0.000 0.994 786 V HN 0.585 nan 8.190 nan 0.000 0.431 787 V N 4.336 124.338 119.914 0.147 0.000 3.049 787 V HA 0.576 4.697 4.120 0.001 0.000 0.309 787 V C -0.955 175.151 176.094 0.019 0.000 1.148 787 V CA -0.462 61.882 62.300 0.073 0.000 0.990 787 V CB 2.826 34.686 31.823 0.061 0.000 1.039 787 V HN 0.965 nan 8.190 nan 0.000 0.430 788 E N 4.902 125.094 120.200 -0.013 0.000 2.063 788 E HA 0.550 4.901 4.350 0.001 0.000 0.265 788 E C -0.625 175.945 176.600 -0.050 0.000 0.919 788 E CA -0.385 55.978 56.400 -0.062 0.000 0.756 788 E CB 1.480 31.141 29.700 -0.066 0.000 1.120 788 E HN 0.432 nan 8.360 nan 0.000 0.414 789 R N 1.740 122.206 120.500 -0.058 0.000 2.707 789 R HA 0.317 4.658 4.340 0.001 0.000 0.272 789 R C -0.819 175.461 176.300 -0.034 0.000 1.011 789 R CA -0.588 55.495 56.100 -0.028 0.000 0.893 789 R CB 2.039 32.338 30.300 -0.001 0.000 1.233 789 R HN 0.347 nan 8.270 nan 0.000 0.464 790 T N 3.600 118.149 114.554 -0.008 0.000 2.928 790 T HA 0.257 4.608 4.350 0.001 0.000 0.305 790 T C 0.171 174.893 174.700 0.038 0.000 1.035 790 T CA 0.395 62.495 62.100 0.001 0.000 1.145 790 T CB 0.005 68.883 68.868 0.016 0.000 0.963 790 T HN 0.270 nan 8.240 nan 0.000 0.545 791 I N 3.562 124.141 120.570 0.016 0.000 2.418 791 I HA 0.324 4.495 4.170 0.001 0.000 0.287 791 I C 0.790 176.936 176.117 0.049 0.000 1.008 791 I CA -0.851 60.475 61.300 0.044 0.000 1.104 791 I CB 1.837 39.784 38.000 -0.089 0.000 1.264 791 I HN 0.620 nan 8.210 nan 0.000 0.438 792 T N 2.470 117.083 114.554 0.097 0.000 2.944 792 T HA 0.351 4.701 4.350 0.001 0.000 0.284 792 T C 1.052 175.785 174.700 0.056 0.000 1.010 792 T CA -0.881 61.263 62.100 0.073 0.000 1.025 792 T CB 1.678 70.590 68.868 0.073 0.000 1.079 792 T HN 0.365 nan 8.240 nan 0.000 0.516 793 M N 0.522 120.129 119.600 0.013 0.000 2.279 793 M HA 0.020 4.501 4.480 0.001 0.000 0.264 793 M C 2.123 178.424 176.300 0.003 0.000 1.062 793 M CA 1.481 56.724 55.300 -0.095 0.000 1.099 793 M CB -1.217 31.188 32.600 -0.325 0.000 1.394 793 M HN 0.850 nan 8.290 nan 0.000 0.426 794 K N 0.169 120.611 120.400 0.069 0.000 2.057 794 K HA -0.174 4.147 4.320 0.001 0.000 0.206 794 K C 1.919 178.573 176.600 0.091 0.000 1.050 794 K CA 1.266 57.604 56.287 0.085 0.000 0.935 794 K CB 0.075 32.617 32.500 0.069 0.000 0.715 794 K HN 0.390 nan 8.250 nan 0.000 0.439 795 Q N 0.515 120.390 119.800 0.124 0.000 2.084 795 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 795 Q C 2.184 178.355 176.000 0.284 0.000 0.978 795 Q CA 1.162 57.074 55.803 0.182 0.000 0.844 795 Q CB -0.054 28.870 28.738 0.310 0.000 0.898 795 Q HN 0.351 nan 8.270 nan 0.000 0.426 796 L N 0.571 121.963 121.223 0.282 0.000 2.056 796 L HA -0.173 4.168 4.340 0.001 0.000 0.207 796 L C 2.145 179.113 176.870 0.164 0.000 1.078 796 L CA 1.292 56.289 54.840 0.262 0.000 0.749 796 L CB -0.315 41.788 42.059 0.072 0.000 0.901 796 L HN 0.345 nan 8.230 nan 0.000 0.433 797 L N -0.480 120.803 121.223 0.101 0.000 2.046 797 L HA -0.244 4.096 4.340 0.001 0.000 0.208 797 L C 2.742 179.663 176.870 0.085 0.000 1.077 797 L CA 1.195 56.088 54.840 0.089 0.000 0.747 797 L CB -0.337 41.781 42.059 0.097 0.000 0.896 797 L HN 0.211 nan 8.230 nan 0.000 0.432 798 R N -0.384 120.160 120.500 0.073 0.000 2.115 798 R HA -0.076 4.265 4.340 0.001 0.000 0.230 798 R C 2.199 178.514 176.300 0.026 0.000 1.111 798 R CA 1.313 57.434 56.100 0.036 0.000 0.976 798 R CB -0.370 29.933 30.300 0.005 0.000 0.870 798 R HN 0.367 nan 8.270 nan 0.000 0.445 799 A N -0.066 122.792 122.820 0.063 0.000 1.968 799 A HA -0.048 4.272 4.320 0.001 0.000 0.217 799 A C 2.037 179.683 177.584 0.102 0.000 1.169 799 A CA 0.902 52.981 52.037 0.070 0.000 0.638 799 A CB -0.389 18.735 19.000 0.206 0.000 0.812 799 A HN 0.276 nan 8.150 nan 0.000 0.446 800 L N -0.045 121.248 121.223 0.117 0.000 2.027 800 L HA -0.199 4.141 4.340 0.001 0.000 0.206 800 L C 2.749 179.664 176.870 0.076 0.000 1.074 800 L CA 1.787 56.686 54.840 0.099 0.000 0.745 800 L CB -0.539 41.576 42.059 0.093 0.000 0.898 800 L HN 0.703 nan 8.230 nan 0.000 0.433 801 E N 0.009 120.246 120.200 0.062 0.000 2.274 801 E HA -0.210 4.141 4.350 0.001 0.000 0.194 801 E C 1.360 177.980 176.600 0.032 0.000 0.996 801 E CA 0.946 57.375 56.400 0.048 0.000 0.840 801 E CB -0.138 29.588 29.700 0.044 0.000 0.772 801 E HN 0.553 nan 8.360 nan 0.000 0.491 802 E N 0.344 120.558 120.200 0.023 0.000 2.479 802 E HA 0.095 4.445 4.350 0.001 0.000 0.193 802 E C 0.633 177.239 176.600 0.010 0.000 1.049 802 E CA 0.203 56.606 56.400 0.004 0.000 0.870 802 E CB 0.468 30.155 29.700 -0.022 0.000 0.944 802 E HN 0.480 nan 8.360 nan 0.000 0.492 803 G N 2.214 111.032 108.800 0.031 0.000 2.221 803 G HA2 -0.349 3.611 3.960 0.001 0.000 0.265 803 G HA3 -0.349 3.611 3.960 0.001 0.000 0.265 803 G C 0.743 175.663 174.900 0.032 0.000 1.041 803 G CA 0.459 45.582 45.100 0.038 0.000 0.807 803 G HN 0.261 nan 8.290 nan 0.000 0.502 804 R N -1.175 119.347 120.500 0.036 0.000 2.280 804 R HA 0.215 4.556 4.340 0.001 0.000 0.195 804 R C 0.982 177.347 176.300 0.109 0.000 0.935 804 R CA 0.340 56.457 56.100 0.028 0.000 1.033 804 R CB 0.564 30.840 30.300 -0.040 0.000 0.964 804 R HN 0.352 nan 8.270 nan 0.000 0.489 805 V N 1.649 121.658 119.914 0.159 0.000 2.530 805 V HA 0.124 4.245 4.120 0.001 0.000 0.282 805 V C 1.138 177.300 176.094 0.114 0.000 1.048 805 V CA 0.095 62.517 62.300 0.203 0.000 0.997 805 V CB 1.541 33.478 31.823 0.190 0.000 0.987 805 V HN 0.231 nan 8.190 nan 0.000 0.477 806 R N 2.333 122.890 120.500 0.095 0.000 2.084 806 R HA 0.318 4.659 4.340 0.001 0.000 0.209 806 R C -0.047 176.354 176.300 0.168 0.000 1.173 806 R CA 0.315 56.463 56.100 0.080 0.000 1.053 806 R CB 0.532 30.803 30.300 -0.048 0.000 0.948 806 R HN 0.715 nan 8.270 nan 0.000 0.460 807 E N 0.250 120.606 120.200 0.260 0.000 2.331 807 E HA 0.381 4.732 4.350 0.001 0.000 0.275 807 E C -1.706 175.081 176.600 0.311 0.000 0.895 807 E CA -0.525 56.059 56.400 0.306 0.000 0.753 807 E CB 3.443 33.378 29.700 0.392 0.000 1.216 807 E HN -0.185 nan 8.360 nan 0.000 0.434 808 V N 3.498 123.572 119.914 0.266 0.000 2.638 808 V HA 0.658 4.779 4.120 0.001 0.000 0.306 808 V C -1.088 175.190 176.094 0.307 0.000 1.052 808 V CA -0.729 61.660 62.300 0.148 0.000 0.885 808 V CB 0.764 32.592 31.823 0.009 0.000 0.999 808 V HN 0.636 nan 8.190 nan 0.000 0.424 809 F N 1.717 121.712 119.950 0.074 0.000 2.686 809 F HA 0.948 5.475 4.527 0.001 0.000 0.311 809 F C 0.043 175.914 175.800 0.118 0.000 1.128 809 F CA -1.039 57.008 58.000 0.079 0.000 0.946 809 F CB 1.421 40.461 39.000 0.065 0.000 1.336 809 F HN 0.623 nan 8.300 nan 0.000 0.457 810 G N 0.174 109.162 108.800 0.314 0.000 2.400 810 G HA2 0.571 4.531 3.960 0.001 0.000 0.333 810 G HA3 0.571 4.531 3.960 0.001 0.000 0.333 810 G C -1.464 173.599 174.900 0.272 0.000 1.143 810 G CA -0.604 44.627 45.100 0.218 0.000 0.914 810 G HN 1.133 nan 8.290 nan 0.000 0.480 811 S N -0.074 115.764 115.700 0.230 0.000 2.538 811 S HA 0.924 5.395 4.470 0.001 0.000 0.288 811 S C -0.204 174.467 174.600 0.118 0.000 1.108 811 S CA -0.142 58.161 58.200 0.172 0.000 0.971 811 S CB 2.050 65.359 63.200 0.183 0.000 1.041 811 S HN 1.924 nan 8.310 nan 0.000 0.483 812 G N 0.854 109.698 108.800 0.074 0.000 2.489 812 G HA2 0.432 4.392 3.960 0.001 0.000 0.291 812 G HA3 0.432 4.392 3.960 0.001 0.000 0.291 812 G C 0.134 175.070 174.900 0.060 0.000 1.487 812 G CA -0.154 44.988 45.100 0.070 0.000 0.795 812 G HN 0.561 nan 8.290 nan 0.000 0.513 813 T N 1.032 115.646 114.554 0.100 0.000 2.652 813 T HA -0.104 4.247 4.350 0.001 0.000 0.267 813 T C 2.811 177.591 174.700 0.134 0.000 1.039 813 T CA 2.956 65.142 62.100 0.143 0.000 1.153 813 T CB -0.439 68.574 68.868 0.242 0.000 0.863 813 T HN 1.015 nan 8.240 nan 0.000 0.428 814 A N 0.467 123.327 122.820 0.067 0.000 1.865 814 A HA -0.129 4.192 4.320 0.001 0.000 0.217 814 A C 2.528 180.055 177.584 -0.096 0.000 1.191 814 A CA 1.737 53.705 52.037 -0.114 0.000 0.623 814 A CB -1.067 17.600 19.000 -0.555 0.000 0.826 814 A HN 0.651 nan 8.150 nan 0.000 0.444 815 C N -1.414 117.837 119.300 -0.083 0.000 2.791 815 C HA 0.196 4.657 4.460 0.001 0.000 0.270 815 C C 1.575 176.566 174.990 0.001 0.000 1.257 815 C CA 0.061 59.053 59.018 -0.043 0.000 1.699 815 C CB -0.646 27.067 27.740 -0.046 0.000 1.904 815 C HN 0.653 nan 8.230 nan 0.000 0.603 816 Q N -0.340 119.466 119.800 0.009 0.000 1.914 816 Q HA -0.276 4.065 4.340 0.001 0.000 0.217 816 Q C 0.092 176.087 176.000 -0.008 0.000 2.819 816 Q CA 2.118 57.916 55.803 -0.007 0.000 0.438 816 Q CB -1.529 27.204 28.738 -0.008 0.000 0.787 816 Q HN 0.479 nan 8.270 nan 0.000 0.466 817 V N 0.513 120.425 119.914 -0.004 0.000 2.524 817 V HA 0.739 4.860 4.120 0.001 0.000 0.297 817 V C -0.683 175.428 176.094 0.029 0.000 1.035 817 V CA -0.040 62.265 62.300 0.008 0.000 0.867 817 V CB 1.621 33.381 31.823 -0.106 0.000 1.004 817 V HN 0.509 nan 8.190 nan 0.000 0.426 818 A N 7.509 130.390 122.820 0.101 0.000 2.285 818 A HA 0.880 5.201 4.320 0.001 0.000 0.310 818 A C -2.606 175.067 177.584 0.149 0.000 1.266 818 A CA -1.710 50.383 52.037 0.094 0.000 0.832 818 A CB 1.014 20.061 19.000 0.078 0.000 1.163 818 A HN 0.546 nan 8.150 nan 0.000 0.499 819 P HA 0.246 nan 4.420 nan 0.000 0.271 819 P C -0.473 176.915 177.300 0.147 0.000 1.216 819 P CA 0.062 63.248 63.100 0.142 0.000 0.776 819 P CB 1.282 33.030 31.700 0.080 0.000 0.881 820 V N 4.436 124.436 119.914 0.144 0.000 2.398 820 V HA 0.180 4.300 4.120 0.001 0.000 0.286 820 V C 1.455 177.590 176.094 0.067 0.000 1.026 820 V CA -0.226 62.123 62.300 0.082 0.000 0.868 820 V CB 0.868 32.710 31.823 0.031 0.000 0.982 820 V HN 0.765 nan 8.190 nan 0.000 0.443 821 H N 4.029 123.083 119.070 -0.027 0.000 2.885 821 H HA 0.402 4.958 4.556 0.001 0.000 0.260 821 H C 0.479 175.730 175.328 -0.129 0.000 0.985 821 H CA -0.388 55.603 56.048 -0.094 0.000 1.210 821 H CB 1.020 30.787 29.762 0.008 0.000 1.466 821 H HN 0.468 nan 8.280 nan 0.000 0.493 822 R N 0.748 120.942 120.500 -0.511 0.000 2.566 822 R HA 0.501 4.842 4.340 0.001 0.000 0.271 822 R C -1.753 174.422 176.300 -0.208 0.000 1.071 822 R CA -0.630 55.269 56.100 -0.335 0.000 0.915 822 R CB 2.379 32.439 30.300 -0.400 0.000 1.228 822 R HN 0.118 nan 8.270 nan 0.000 0.449 823 I N 4.268 124.776 120.570 -0.102 0.000 2.447 823 I HA 0.248 4.419 4.170 0.001 0.000 0.287 823 I C -0.741 175.380 176.117 0.006 0.000 1.023 823 I CA -0.965 60.300 61.300 -0.059 0.000 1.083 823 I CB 2.043 40.007 38.000 -0.062 0.000 1.245 823 I HN 0.333 nan 8.210 nan 0.000 0.434 824 L N 8.607 129.838 121.223 0.014 0.000 2.261 824 L HA 0.409 4.750 4.340 0.001 0.000 0.289 824 L C -1.452 175.495 176.870 0.128 0.000 1.059 824 L CA 0.004 54.876 54.840 0.053 0.000 0.816 824 L CB 0.224 42.295 42.059 0.020 0.000 1.191 824 L HN 0.513 nan 8.230 nan 0.000 0.431 825 Y N 4.748 125.038 120.300 -0.018 0.000 2.386 825 Y HA 0.328 4.879 4.550 0.002 0.000 0.334 825 Y C 0.239 176.137 175.900 -0.003 0.000 1.002 825 Y CA -1.014 57.076 58.100 -0.018 0.000 1.068 825 Y CB 1.167 39.620 38.460 -0.011 0.000 1.203 825 Y HN 0.666 nan 8.280 nan 0.000 0.443 826 K N 5.827 125.983 120.400 -0.406 0.000 3.077 826 K HA -0.290 4.030 4.320 0.001 0.000 0.264 826 K C -0.490 176.021 176.600 -0.148 0.000 1.008 826 K CA 1.347 57.414 56.287 -0.366 0.000 0.740 826 K CB -1.007 31.163 32.500 -0.550 0.000 1.273 826 K HN 1.011 nan 8.250 nan 0.000 0.477 827 D N -2.074 118.280 120.400 -0.077 0.000 3.079 827 D HA -0.180 4.461 4.640 0.001 0.000 0.214 827 D C -0.211 176.088 176.300 -0.003 0.000 1.145 827 D CA 1.378 55.360 54.000 -0.029 0.000 0.958 827 D CB -0.259 40.523 40.800 -0.031 0.000 1.117 827 D HN 0.350 nan 8.370 nan 0.000 0.416 828 R N 0.594 121.102 120.500 0.013 0.000 2.494 828 R HA 0.344 4.685 4.340 0.001 0.000 0.305 828 R C -0.239 176.102 176.300 0.067 0.000 0.959 828 R CA -0.508 55.618 56.100 0.043 0.000 0.864 828 R CB 0.861 31.195 30.300 0.057 0.000 1.159 828 R HN -0.087 nan 8.270 nan 0.000 0.446 829 N N 3.698 122.433 118.700 0.059 0.000 2.408 829 N HA 0.204 4.944 4.740 0.001 0.000 0.257 829 N C -0.843 174.715 175.510 0.081 0.000 1.064 829 N CA -0.049 53.038 53.050 0.062 0.000 0.952 829 N CB 0.917 39.438 38.487 0.056 0.000 1.093 829 N HN 0.346 nan 8.380 nan 0.000 0.490 830 L N 2.678 123.948 121.223 0.078 0.000 2.265 830 L HA 0.253 4.593 4.340 0.001 0.000 0.289 830 L C 0.317 177.235 176.870 0.080 0.000 1.033 830 L CA -0.849 54.042 54.840 0.085 0.000 0.814 830 L CB 0.719 42.820 42.059 0.070 0.000 1.203 830 L HN 0.448 nan 8.230 nan 0.000 0.423 831 H N 4.472 123.566 119.070 0.041 0.000 2.646 831 H HA 0.363 4.920 4.556 0.001 0.000 0.325 831 H C -0.583 174.780 175.328 0.057 0.000 1.075 831 H CA -0.296 55.783 56.048 0.052 0.000 1.421 831 H CB 0.744 30.547 29.762 0.068 0.000 1.461 831 H HN 0.294 nan 8.280 nan 0.000 0.525 832 I N 8.421 128.666 120.570 -0.540 0.000 2.330 832 I HA 0.162 4.333 4.170 0.001 0.000 0.289 832 I C -1.802 174.047 176.117 -0.446 0.000 1.001 832 I CA -2.902 58.212 61.300 -0.310 0.000 1.193 832 I CB 1.456 39.359 38.000 -0.162 0.000 1.345 832 I HN 0.677 nan 8.210 nan 0.000 0.461 833 P HA -0.048 nan 4.420 nan 0.000 0.274 833 P C 0.197 177.537 177.300 0.066 0.000 1.370 833 P CA 0.287 63.411 63.100 0.041 0.000 0.760 833 P CB -0.430 31.336 31.700 0.110 0.000 1.308 834 T N 0.860 115.433 114.554 0.032 0.000 2.907 834 T HA 0.275 4.626 4.350 0.001 0.000 0.298 834 T C 1.233 175.985 174.700 0.086 0.000 1.017 834 T CA 0.020 62.169 62.100 0.081 0.000 1.118 834 T CB 0.639 69.566 68.868 0.099 0.000 0.948 834 T HN 0.011 nan 8.240 nan 0.000 0.531 835 M N 0.050 119.696 119.600 0.077 0.000 2.976 835 M HA -0.158 4.323 4.480 0.001 0.000 0.201 835 M C 1.283 177.622 176.300 0.065 0.000 0.605 835 M CA 1.416 56.753 55.300 0.061 0.000 0.771 835 M CB -1.845 30.791 32.600 0.059 0.000 2.759 835 M HN 0.630 nan 8.290 nan 0.000 0.288 836 E N 0.596 120.852 120.200 0.093 0.000 2.285 836 E HA 0.133 4.484 4.350 0.001 0.000 0.194 836 E C 1.137 177.778 176.600 0.069 0.000 0.997 836 E CA 0.842 57.294 56.400 0.087 0.000 0.845 836 E CB -0.058 29.716 29.700 0.124 0.000 0.782 836 E HN 0.495 nan 8.360 nan 0.000 0.491 837 N N -0.382 118.363 118.700 0.074 0.000 2.295 837 N HA 0.127 4.868 4.740 0.001 0.000 0.221 837 N C 0.472 176.017 175.510 0.058 0.000 1.129 837 N CA 0.717 53.809 53.050 0.070 0.000 0.836 837 N CB 1.441 39.983 38.487 0.091 0.000 1.040 837 N HN 0.243 nan 8.380 nan 0.000 0.494 838 G N 1.509 110.333 108.800 0.040 0.000 2.475 838 G HA2 -0.173 3.788 3.960 0.001 0.000 0.198 838 G HA3 -0.173 3.788 3.960 0.001 0.000 0.198 838 G C -2.367 172.538 174.900 0.008 0.000 2.226 838 G CA -0.586 44.526 45.100 0.019 0.000 1.626 838 G HN 0.234 nan 8.290 nan 0.000 0.534 839 P HA 0.377 nan 4.420 nan 0.000 0.266 839 P C 0.553 177.829 177.300 -0.040 0.000 1.586 839 P CA 0.161 63.258 63.100 -0.004 0.000 1.088 839 P CB 1.028 32.717 31.700 -0.018 0.000 1.584 840 E N 1.175 121.366 120.200 -0.016 0.000 2.086 840 E HA -0.233 4.118 4.350 0.001 0.000 0.205 840 E C 1.529 178.051 176.600 -0.131 0.000 1.027 840 E CA 1.243 57.616 56.400 -0.046 0.000 0.830 840 E CB -0.193 29.510 29.700 0.005 0.000 0.751 840 E HN 0.300 nan 8.360 nan 0.000 0.456 841 L N 0.770 121.879 121.223 -0.189 0.000 2.072 841 L HA -0.105 4.236 4.340 0.001 0.000 0.205 841 L C 2.095 178.727 176.870 -0.396 0.000 1.079 841 L CA 1.323 55.917 54.840 -0.410 0.000 0.752 841 L CB -0.156 41.480 42.059 -0.704 0.000 0.906 841 L HN 0.118 nan 8.230 nan 0.000 0.436 842 I N -1.072 119.292 120.570 -0.343 0.000 2.179 842 I HA -0.331 3.840 4.170 0.001 0.000 0.242 842 I C 2.306 178.343 176.117 -0.134 0.000 1.088 842 I CA 1.361 62.459 61.300 -0.337 0.000 1.357 842 I CB -0.290 37.481 38.000 -0.383 0.000 1.051 842 I HN 0.234 nan 8.210 nan 0.000 0.409 843 L N 0.058 121.213 121.223 -0.113 0.000 2.131 843 L HA -0.195 4.146 4.340 0.001 0.000 0.210 843 L C 2.732 179.579 176.870 -0.038 0.000 1.092 843 L CA 1.168 55.972 54.840 -0.060 0.000 0.759 843 L CB -0.500 41.525 42.059 -0.056 0.000 0.903 843 L HN 0.216 nan 8.230 nan 0.000 0.435 844 R N -0.196 120.256 120.500 -0.080 0.000 2.073 844 R HA -0.123 4.218 4.340 0.001 0.000 0.229 844 R C 2.355 178.727 176.300 0.120 0.000 1.120 844 R CA 1.293 57.350 56.100 -0.072 0.000 0.967 844 R CB -0.204 29.949 30.300 -0.246 0.000 0.862 844 R HN 0.204 nan 8.270 nan 0.000 0.436 845 F N 0.733 120.742 119.950 0.098 0.000 2.102 845 F HA -0.232 4.295 4.527 0.001 0.000 0.298 845 F C 2.843 178.657 175.800 0.023 0.000 1.105 845 F CA 1.169 59.226 58.000 0.095 0.000 1.239 845 F CB -0.098 38.866 39.000 -0.060 0.000 0.991 845 F HN 0.221 nan 8.300 nan 0.000 0.474 846 Q N 1.032 120.935 119.800 0.172 0.000 2.084 846 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 846 Q C 2.255 178.299 176.000 0.073 0.000 0.978 846 Q CA 1.618 57.464 55.803 0.072 0.000 0.844 846 Q CB -0.132 28.620 28.738 0.024 0.000 0.898 846 Q HN 0.321 nan 8.270 nan 0.000 0.426 847 K N 0.277 120.722 120.400 0.075 0.000 2.026 847 K HA -0.189 4.132 4.320 0.001 0.000 0.208 847 K C 1.761 178.416 176.600 0.092 0.000 1.048 847 K CA 1.694 58.017 56.287 0.061 0.000 0.929 847 K CB 0.010 32.529 32.500 0.031 0.000 0.713 847 K HN 0.258 nan 8.250 nan 0.000 0.439 848 E N 0.477 120.767 120.200 0.150 0.000 2.150 848 E HA -0.131 4.219 4.350 0.001 0.000 0.193 848 E C 2.101 178.793 176.600 0.153 0.000 0.985 848 E CA 0.791 57.303 56.400 0.186 0.000 0.814 848 E CB 0.051 29.942 29.700 0.318 0.000 0.752 848 E HN 0.303 nan 8.360 nan 0.000 0.466 849 L N 0.745 122.044 121.223 0.128 0.000 2.072 849 L HA -0.158 4.183 4.340 0.001 0.000 0.205 849 L C 2.363 179.192 176.870 -0.068 0.000 1.079 849 L CA 1.093 55.946 54.840 0.022 0.000 0.752 849 L CB -0.173 41.839 42.059 -0.078 0.000 0.906 849 L HN 0.015 nan 8.230 nan 0.000 0.436 850 K N -0.080 120.324 120.400 0.005 0.000 2.097 850 K HA -0.183 4.138 4.320 0.001 0.000 0.206 850 K C 1.964 178.657 176.600 0.155 0.000 1.049 850 K CA 1.280 57.629 56.287 0.103 0.000 0.933 850 K CB 0.005 32.590 32.500 0.141 0.000 0.717 850 K HN 0.354 nan 8.250 nan 0.000 0.442 851 E N 0.510 120.770 120.200 0.100 0.000 2.072 851 E HA -0.147 4.204 4.350 0.001 0.000 0.191 851 E C 2.002 178.661 176.600 0.098 0.000 0.985 851 E CA 0.941 57.402 56.400 0.102 0.000 0.801 851 E CB 0.003 29.755 29.700 0.086 0.000 0.750 851 E HN 0.265 nan 8.360 nan 0.000 0.452 852 I N 0.951 121.568 120.570 0.078 0.000 2.193 852 I HA -0.274 3.896 4.170 0.001 0.000 0.240 852 I C 2.454 178.605 176.117 0.056 0.000 1.084 852 I CA 1.143 62.504 61.300 0.101 0.000 1.365 852 I CB -0.182 37.891 38.000 0.122 0.000 1.064 852 I HN 0.068 nan 8.210 nan 0.000 0.410 853 Q N -0.153 119.562 119.800 -0.141 0.000 2.084 853 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 853 Q C 1.551 177.281 176.000 -0.450 0.000 0.978 853 Q CA 1.762 57.246 55.803 -0.532 0.000 0.844 853 Q CB -0.120 27.723 28.738 -1.492 0.000 0.898 853 Q HN 0.555 nan 8.270 nan 0.000 0.426 854 Y N -1.017 119.213 120.300 -0.116 0.000 2.461 854 Y HA 0.212 4.763 4.550 0.001 0.000 0.277 854 Y C 1.322 177.253 175.900 0.052 0.000 1.182 854 Y CA 0.259 58.369 58.100 0.017 0.000 1.276 854 Y CB 0.695 39.166 38.460 0.018 0.000 1.087 854 Y HN 0.214 nan 8.280 nan 0.000 0.519 855 G N 0.166 109.057 108.800 0.152 0.000 2.143 855 G HA2 -0.292 3.668 3.960 0.001 0.000 0.248 855 G HA3 -0.292 3.668 3.960 0.001 0.000 0.248 855 G C 0.880 175.849 174.900 0.114 0.000 0.991 855 G CA 0.552 45.731 45.100 0.131 0.000 0.689 855 G HN 0.322 nan 8.290 nan 0.000 0.522 856 I N -0.427 120.212 120.570 0.115 0.000 2.394 856 I HA 0.078 4.248 4.170 0.001 0.000 0.251 856 I C 1.514 177.675 176.117 0.073 0.000 1.136 856 I CA 1.290 62.641 61.300 0.085 0.000 1.425 856 I CB -0.428 37.618 38.000 0.077 0.000 1.079 856 I HN 0.350 nan 8.210 nan 0.000 0.425 857 R N 1.247 121.799 120.500 0.087 0.000 2.476 857 R HA 0.593 4.934 4.340 0.001 0.000 0.305 857 R C -0.768 175.594 176.300 0.103 0.000 0.965 857 R CA -0.423 55.727 56.100 0.083 0.000 0.867 857 R CB 1.272 31.626 30.300 0.090 0.000 1.176 857 R HN 0.068 nan 8.270 nan 0.000 0.447 858 A N 4.086 126.951 122.820 0.075 0.000 2.477 858 A HA 0.373 4.693 4.320 0.001 0.000 0.246 858 A C -0.730 176.901 177.584 0.078 0.000 1.078 858 A CA 0.241 52.324 52.037 0.077 0.000 0.770 858 A CB 0.123 19.145 19.000 0.036 0.000 1.011 858 A HN 0.775 nan 8.150 nan 0.000 0.494 859 H N 0.779 119.863 119.070 0.023 0.000 3.038 859 H HA 0.150 4.707 4.556 0.001 0.000 0.362 859 H C 0.620 175.980 175.328 0.053 0.000 1.167 859 H CA 0.181 56.210 56.048 -0.032 0.000 1.197 859 H CB 1.707 31.422 29.762 -0.079 0.000 1.840 859 H HN 0.917 nan 8.280 nan 0.000 0.540 860 E N 1.760 121.979 120.200 0.033 0.000 2.409 860 E HA -0.117 4.233 4.350 0.001 0.000 0.198 860 E C 0.596 177.477 176.600 0.468 0.000 1.024 860 E CA 0.618 57.120 56.400 0.170 0.000 0.861 860 E CB 0.094 29.791 29.700 -0.006 0.000 0.788 860 E HN 0.419 nan 8.360 nan 0.000 0.521 861 W N 0.966 122.520 121.300 0.423 0.000 2.519 861 W HA 0.130 4.790 4.660 0.001 0.000 0.266 861 W C 0.493 177.174 176.519 0.269 0.000 1.253 861 W CA 0.048 57.539 57.345 0.244 0.000 1.274 861 W CB -0.173 29.248 29.460 -0.066 0.000 1.114 861 W HN 0.106 nan 8.180 nan 0.000 0.596 862 M N 0.062 119.979 119.600 0.529 0.000 2.188 862 M HA 0.163 4.644 4.480 0.001 0.000 0.357 862 M C -0.912 175.646 176.300 0.431 0.000 1.204 862 M CA -1.217 54.321 55.300 0.398 0.000 1.095 862 M CB 0.121 32.909 32.600 0.313 0.000 1.604 862 M HN -0.203 nan 8.290 nan 0.000 0.464 863 F N 6.350 126.361 119.950 0.103 0.000 2.361 863 F HA 0.581 5.109 4.527 0.001 0.000 0.364 863 F C -2.372 173.452 175.800 0.040 0.000 1.117 863 F CA -2.510 55.508 58.000 0.031 0.000 1.071 863 F CB 1.128 39.918 39.000 -0.350 0.000 1.188 863 F HN 0.339 nan 8.300 nan 0.000 0.464 864 P HA 0.181 nan 4.420 nan 0.000 0.275 864 P C -0.572 176.427 177.300 -0.501 0.000 1.227 864 P CA -0.240 62.686 63.100 -0.289 0.000 0.781 864 P CB 1.222 32.822 31.700 -0.168 0.000 0.906 865 V N 0.000 119.763 119.914 -0.251 0.000 2.409 865 V HA 0.000 4.121 4.120 0.001 0.000 0.244 865 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 865 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556