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 3aep_1_B DATA FIRST_RESID 503 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.583 177.584 -0.002 0.000 1.274 503 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 503 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 504 Q N 0.961 120.758 119.800 -0.004 0.000 2.431 504 Q HA -0.090 4.255 4.340 0.007 0.000 0.349 504 Q C 0.023 176.025 176.000 0.003 0.000 1.119 504 Q CA 1.112 56.914 55.803 -0.001 0.000 1.065 504 Q CB 0.394 29.131 28.738 -0.002 0.000 1.149 504 Q HN 0.768 nan 8.270 nan 0.000 0.403 505 D N 1.226 121.631 120.400 0.008 0.000 2.362 505 D HA -0.031 4.613 4.640 0.007 0.000 0.242 505 D C 0.866 177.171 176.300 0.010 0.000 1.132 505 D CA -0.335 53.671 54.000 0.009 0.000 0.907 505 D CB 0.661 41.470 40.800 0.014 0.000 1.195 505 D HN 0.462 nan 8.370 nan 0.000 0.429 506 I N 2.395 122.965 120.570 0.000 0.000 2.248 506 I HA -0.265 3.909 4.170 0.007 0.000 0.248 506 I C 2.111 178.226 176.117 -0.004 0.000 1.107 506 I CA 2.213 63.506 61.300 -0.011 0.000 1.373 506 I CB -0.823 37.159 38.000 -0.030 0.000 1.055 506 I HN 0.750 nan 8.210 nan 0.000 0.418 507 T N -3.096 111.461 114.554 0.005 0.000 2.684 507 T HA -0.198 4.156 4.350 0.007 0.000 0.267 507 T C 1.889 176.615 174.700 0.044 0.000 1.036 507 T CA 2.154 64.263 62.100 0.016 0.000 1.148 507 T CB -1.427 67.455 68.868 0.022 0.000 0.863 507 T HN 0.355 nan 8.240 nan 0.000 0.436 508 T N 1.872 116.463 114.554 0.062 0.000 2.708 508 T HA -0.093 4.261 4.350 0.007 0.000 0.266 508 T C 2.290 177.073 174.700 0.139 0.000 1.037 508 T CA 1.836 64.009 62.100 0.121 0.000 1.146 508 T CB -1.042 67.871 68.868 0.074 0.000 0.865 508 T HN 0.527 nan 8.240 nan 0.000 0.435 509 T N 2.657 117.251 114.554 0.066 0.000 2.684 509 T HA -0.024 4.331 4.350 0.007 0.000 0.267 509 T C 1.968 176.685 174.700 0.028 0.000 1.036 509 T CA 1.041 63.168 62.100 0.045 0.000 1.148 509 T CB -0.539 68.334 68.868 0.008 0.000 0.863 509 T HN 0.262 nan 8.240 nan 0.000 0.436 510 L N 0.185 121.410 121.223 0.003 0.000 2.141 510 L HA 0.030 4.374 4.340 0.007 0.000 0.209 510 L C 2.215 179.058 176.870 -0.046 0.000 1.094 510 L CA 0.912 55.736 54.840 -0.028 0.000 0.763 510 L CB -0.472 41.567 42.059 -0.033 0.000 0.908 510 L HN 0.252 nan 8.230 nan 0.000 0.437 511 L N -1.515 119.685 121.223 -0.038 0.000 2.492 511 L HA -0.055 4.289 4.340 0.007 0.000 0.223 511 L C 0.275 176.889 176.870 -0.426 0.000 1.132 511 L CA 0.400 55.139 54.840 -0.167 0.000 0.850 511 L CB -0.133 41.862 42.059 -0.106 0.000 0.966 511 L HN 0.271 nan 8.230 nan 0.000 0.454 512 H N -1.193 117.878 119.070 0.001 0.000 2.439 512 H HA 0.243 4.802 4.556 0.005 0.000 0.230 512 H C -2.284 173.031 175.328 -0.022 0.000 1.420 512 H CA -1.697 54.354 56.048 0.005 0.000 1.305 512 H CB 0.066 29.841 29.762 0.022 0.000 1.667 512 H HN -0.019 nan 8.280 nan 0.000 0.515 513 P HA 0.020 nan 4.420 nan 0.000 0.269 513 P C 0.081 177.361 177.300 -0.034 0.000 1.215 513 P CA -0.487 62.592 63.100 -0.036 0.000 0.780 513 P CB 1.030 32.681 31.700 -0.082 0.000 0.898 514 K N 0.866 121.240 120.400 -0.042 0.000 2.180 514 K HA 0.563 4.887 4.320 0.007 0.000 0.251 514 K C 0.248 176.808 176.600 -0.067 0.000 1.014 514 K CA -0.256 56.005 56.287 -0.044 0.000 0.913 514 K CB -0.066 32.412 32.500 -0.036 0.000 1.008 514 K HN 0.777 nan 8.250 nan 0.000 0.490 515 G N 1.061 109.825 108.800 -0.060 0.000 2.484 515 G HA2 -0.067 3.898 3.960 0.007 0.000 0.685 515 G HA3 -0.067 3.898 3.960 0.007 0.000 0.685 515 G C -1.682 173.172 174.900 -0.077 0.000 1.294 515 G CA -0.850 44.220 45.100 -0.050 0.000 0.879 515 G HN 0.674 nan 8.290 nan 0.000 0.646 516 D N 0.625 121.011 120.400 -0.023 0.000 2.382 516 D HA 0.371 5.015 4.640 0.007 0.000 0.245 516 D C 0.906 177.190 176.300 -0.027 0.000 1.120 516 D CA 0.366 54.349 54.000 -0.028 0.000 0.890 516 D CB 0.410 41.225 40.800 0.025 0.000 1.201 516 D HN 0.476 nan 8.370 nan 0.000 0.433 517 H N -0.540 118.560 119.070 0.049 0.000 2.871 517 H HA 0.176 4.736 4.556 0.007 0.000 0.355 517 H C -0.048 175.264 175.328 -0.026 0.000 1.092 517 H CA -0.162 55.899 56.048 0.022 0.000 1.420 517 H CB 0.638 30.387 29.762 -0.022 0.000 1.400 517 H HN -0.013 nan 8.280 nan 0.000 0.604 518 V N 5.081 125.024 119.914 0.047 0.000 2.407 518 V HA -0.027 4.097 4.120 0.007 0.000 0.278 518 V C 0.873 176.982 176.094 0.026 0.000 1.037 518 V CA -0.426 61.877 62.300 0.005 0.000 0.900 518 V CB 0.817 32.592 31.823 -0.080 0.000 0.983 518 V HN 0.802 nan 8.190 nan 0.000 0.459 519 L N 5.772 127.031 121.223 0.059 0.000 3.851 519 L HA -0.308 4.036 4.340 0.007 0.000 0.438 519 L C 1.065 178.060 176.870 0.209 0.000 1.171 519 L CA 0.733 55.647 54.840 0.124 0.000 0.895 519 L CB -1.641 40.459 42.059 0.068 0.000 1.800 519 L HN 1.088 nan 8.230 nan 0.000 0.960 520 H N -2.729 116.370 119.070 0.049 0.000 3.395 520 H HA -0.172 4.388 4.556 0.007 0.000 0.222 520 H C 1.093 176.397 175.328 -0.040 0.000 1.099 520 H CA 1.105 57.154 56.048 0.003 0.000 1.182 520 H CB -0.990 28.765 29.762 -0.012 0.000 1.188 520 H HN 0.513 nan 8.280 nan 0.000 0.317 521 S N -0.276 115.475 115.700 0.085 0.000 2.537 521 S HA -0.049 4.425 4.470 0.007 0.000 0.286 521 S C 1.560 176.216 174.600 0.093 0.000 1.299 521 S CA 0.167 58.407 58.200 0.066 0.000 1.067 521 S CB 0.634 63.846 63.200 0.019 0.000 0.864 521 S HN 0.537 nan 8.310 nan 0.000 0.494 522 H N 3.940 123.007 119.070 -0.006 0.000 2.307 522 H HA 0.104 4.664 4.556 0.006 0.000 0.303 522 H C 0.969 176.379 175.328 0.138 0.000 1.073 522 H CA 1.134 57.194 56.048 0.020 0.000 1.338 522 H CB -0.252 29.511 29.762 0.001 0.000 1.389 522 H HN 0.733 nan 8.280 nan 0.000 0.503 523 A N 0.606 123.473 122.820 0.079 0.000 2.388 523 A HA 0.153 4.477 4.320 0.007 0.000 0.257 523 A C -0.988 176.689 177.584 0.154 0.000 1.095 523 A CA -0.303 51.782 52.037 0.080 0.000 0.791 523 A CB -0.257 18.843 19.000 0.167 0.000 1.029 523 A HN 0.521 nan 8.150 nan 0.000 0.489 524 Y N 3.351 123.721 120.300 0.117 0.000 2.442 524 Y HA 0.343 4.896 4.550 0.006 0.000 0.330 524 Y C -1.857 174.158 175.900 0.192 0.000 1.129 524 Y CA -1.201 56.996 58.100 0.161 0.000 1.365 524 Y CB 0.393 38.939 38.460 0.144 0.000 1.233 524 Y HN 0.512 nan 8.280 nan 0.000 0.529 525 P HA 0.109 nan 4.420 nan 0.000 0.270 525 P C -0.884 176.420 177.300 0.007 0.000 1.223 525 P CA 0.126 63.121 63.100 -0.174 0.000 0.785 525 P CB 0.591 31.998 31.700 -0.487 0.000 0.923 526 I N 1.902 122.369 120.570 -0.171 0.000 2.301 526 I HA 0.185 4.359 4.170 0.007 0.000 0.292 526 I C 0.033 176.042 176.117 -0.179 0.000 1.046 526 I CA -0.320 60.925 61.300 -0.092 0.000 1.282 526 I CB -0.099 37.736 38.000 -0.275 0.000 1.409 526 I HN 0.216 nan 8.210 nan 0.000 0.484 527 F N 4.839 124.789 119.950 0.001 0.000 2.605 527 F HA 0.140 4.671 4.527 0.007 0.000 0.352 527 F C 1.122 176.875 175.800 -0.078 0.000 1.236 527 F CA -0.379 57.599 58.000 -0.036 0.000 1.267 527 F CB 0.079 39.100 39.000 0.034 0.000 1.632 527 F HN 0.483 nan 8.300 nan 0.000 0.639 528 Q N 2.502 122.273 119.800 -0.049 0.000 3.026 528 Q HA 0.129 4.473 4.340 0.007 0.000 0.258 528 Q C -0.230 175.711 176.000 -0.098 0.000 1.388 528 Q CA 0.099 55.861 55.803 -0.068 0.000 1.000 528 Q CB 0.108 28.784 28.738 -0.104 0.000 1.634 528 Q HN 0.417 nan 8.270 nan 0.000 0.571 529 T N -0.380 114.114 114.554 -0.100 0.000 2.903 529 T HA 0.448 4.803 4.350 0.007 0.000 0.299 529 T C 0.750 175.324 174.700 -0.210 0.000 1.093 529 T CA 0.050 62.032 62.100 -0.196 0.000 1.002 529 T CB 1.232 69.884 68.868 -0.359 0.000 1.127 529 T HN 0.464 nan 8.240 nan 0.000 0.488 530 S N 2.445 118.023 115.700 -0.203 0.000 2.387 530 S HA 0.204 4.678 4.470 0.007 0.000 0.221 530 S C 1.071 175.529 174.600 -0.236 0.000 1.041 530 S CA 0.451 58.511 58.200 -0.234 0.000 0.959 530 S CB -0.251 62.889 63.200 -0.099 0.000 0.843 530 S HN 0.723 nan 8.310 nan 0.000 0.488 531 T N 0.114 114.582 114.554 -0.142 0.000 2.883 531 T HA 0.712 5.066 4.350 0.007 0.000 0.284 531 T C -1.995 172.508 174.700 -0.328 0.000 1.041 531 T CA -0.831 61.286 62.100 0.030 0.000 1.007 531 T CB 0.961 69.941 68.868 0.186 0.000 1.220 531 T HN 0.198 nan 8.240 nan 0.000 0.552 532 F N 0.467 120.373 119.950 -0.072 0.000 2.578 532 F HA 0.511 5.042 4.527 0.007 0.000 0.311 532 F C 0.241 175.838 175.800 -0.339 0.000 1.094 532 F CA -0.875 57.047 58.000 -0.131 0.000 0.923 532 F CB 1.226 40.191 39.000 -0.058 0.000 1.230 532 F HN 0.552 nan 8.300 nan 0.000 0.450 533 C N 2.348 121.609 119.300 -0.065 0.000 2.604 533 C HA 0.478 4.942 4.460 0.007 0.000 0.396 533 C C -0.181 174.734 174.990 -0.125 0.000 1.282 533 C CA -0.610 58.318 59.018 -0.149 0.000 2.292 533 C CB -0.556 27.179 27.740 -0.009 0.000 2.633 533 C HN 0.424 nan 8.230 nan 0.000 0.620 534 F N 1.068 121.091 119.950 0.122 0.000 2.458 534 F HA 0.302 4.833 4.527 0.007 0.000 0.330 534 F C 1.326 177.173 175.800 0.078 0.000 1.082 534 F CA -0.828 57.232 58.000 0.100 0.000 0.995 534 F CB 0.554 39.614 39.000 0.102 0.000 1.170 534 F HN 0.566 nan 8.300 nan 0.000 0.478 535 D N 0.045 120.615 120.400 0.282 0.000 2.234 535 D HA -0.006 4.638 4.640 0.007 0.000 0.205 535 D C 0.419 176.801 176.300 0.137 0.000 0.962 535 D CA 1.070 55.169 54.000 0.165 0.000 0.855 535 D CB 0.287 41.159 40.800 0.121 0.000 0.951 535 D HN 0.426 nan 8.370 nan 0.000 0.500 536 S N -2.384 113.404 115.700 0.146 0.000 2.595 536 S HA 0.206 4.681 4.470 0.007 0.000 0.270 536 S C 0.718 175.360 174.600 0.069 0.000 1.145 536 S CA -0.633 57.622 58.200 0.091 0.000 0.825 536 S CB 1.453 64.683 63.200 0.050 0.000 1.107 536 S HN -0.141 nan 8.310 nan 0.000 0.461 537 T N 1.309 115.891 114.554 0.046 0.000 2.684 537 T HA -0.170 4.185 4.350 0.007 0.000 0.267 537 T C 1.753 176.420 174.700 -0.056 0.000 1.036 537 T CA 2.217 64.322 62.100 0.007 0.000 1.148 537 T CB -0.575 68.302 68.868 0.014 0.000 0.863 537 T HN 0.662 nan 8.240 nan 0.000 0.436 538 Q N 0.989 120.768 119.800 -0.036 0.000 2.096 538 Q HA -0.131 4.213 4.340 0.007 0.000 0.204 538 Q C 2.359 178.309 176.000 -0.083 0.000 0.982 538 Q CA 1.604 57.378 55.803 -0.047 0.000 0.850 538 Q CB -0.450 28.275 28.738 -0.022 0.000 0.901 538 Q HN 0.508 nan 8.270 nan 0.000 0.422 539 Q N -1.056 118.694 119.800 -0.085 0.000 2.079 539 Q HA -0.094 4.250 4.340 0.007 0.000 0.200 539 Q C 1.834 177.655 176.000 -0.299 0.000 0.974 539 Q CA 1.594 57.332 55.803 -0.109 0.000 0.840 539 Q CB -0.454 28.274 28.738 -0.016 0.000 0.898 539 Q HN 0.502 nan 8.270 nan 0.000 0.430 540 G N 0.712 109.148 108.800 -0.607 0.000 2.459 540 G HA2 -0.259 3.705 3.960 0.007 0.000 0.217 540 G HA3 -0.259 3.705 3.960 0.007 0.000 0.217 540 G C 1.554 176.143 174.900 -0.517 0.000 1.183 540 G CA 1.499 45.741 45.100 -1.430 0.000 0.776 540 G HN 0.513 nan 8.290 nan 0.000 0.552 541 A N 0.866 123.542 122.820 -0.240 0.000 1.948 541 A HA -0.115 4.209 4.320 0.007 0.000 0.220 541 A C 2.117 179.687 177.584 -0.023 0.000 1.177 541 A CA 2.293 54.295 52.037 -0.058 0.000 0.636 541 A CB -0.482 18.481 19.000 -0.062 0.000 0.815 541 A HN 0.308 nan 8.150 nan 0.000 0.449 542 D N -0.128 120.224 120.400 -0.081 0.000 2.117 542 D HA -0.082 4.562 4.640 0.007 0.000 0.198 542 D C 1.958 178.222 176.300 -0.060 0.000 0.982 542 D CA 0.921 54.887 54.000 -0.056 0.000 0.828 542 D CB -0.324 40.438 40.800 -0.063 0.000 0.967 542 D HN 0.449 nan 8.370 nan 0.000 0.464 543 L N -0.428 120.720 121.223 -0.125 0.000 2.083 543 L HA -0.143 4.201 4.340 0.007 0.000 0.209 543 L C 2.277 179.054 176.870 -0.155 0.000 1.083 543 L CA 0.725 55.470 54.840 -0.158 0.000 0.752 543 L CB -0.363 41.572 42.059 -0.206 0.000 0.899 543 L HN -0.012 nan 8.230 nan 0.000 0.433 544 F N -0.663 119.233 119.950 -0.091 0.000 2.333 544 F HA -0.163 4.369 4.527 0.008 0.000 0.300 544 F C 2.203 177.989 175.800 -0.023 0.000 1.083 544 F CA 1.006 58.984 58.000 -0.036 0.000 1.395 544 F CB -0.150 38.826 39.000 -0.040 0.000 1.056 544 F HN 0.046 nan 8.300 nan 0.000 0.529 545 M N -0.649 119.020 119.600 0.114 0.000 2.505 545 M HA 0.231 4.715 4.480 0.007 0.000 0.230 545 M C 1.382 177.695 176.300 0.022 0.000 1.153 545 M CA 0.491 55.830 55.300 0.064 0.000 0.997 545 M CB -0.125 32.496 32.600 0.035 0.000 1.606 545 M HN 0.212 nan 8.290 nan 0.000 0.481 546 G N 2.046 110.844 108.800 -0.003 0.000 2.179 546 G HA2 -0.294 3.670 3.960 0.007 0.000 0.257 546 G HA3 -0.294 3.670 3.960 0.007 0.000 0.257 546 G C -0.020 174.856 174.900 -0.041 0.000 1.010 546 G CA 0.374 45.456 45.100 -0.031 0.000 0.736 546 G HN 0.480 nan 8.290 nan 0.000 0.513 547 K N 0.252 120.627 120.400 -0.042 0.000 2.235 547 K HA 0.587 4.912 4.320 0.007 0.000 0.266 547 K C 0.869 177.437 176.600 -0.055 0.000 0.980 547 K CA 0.502 56.765 56.287 -0.040 0.000 0.849 547 K CB 0.862 33.344 32.500 -0.029 0.000 1.098 547 K HN 1.548 nan 8.250 nan 0.000 0.445 548 G N 2.400 111.169 108.800 -0.051 0.000 2.757 548 G HA2 -0.161 3.803 3.960 0.007 0.000 0.638 548 G HA3 -0.161 3.803 3.960 0.007 0.000 0.638 548 G C -1.252 173.603 174.900 -0.075 0.000 1.344 548 G CA -0.843 44.225 45.100 -0.052 0.000 0.855 548 G HN 0.519 nan 8.290 nan 0.000 0.537 549 E N 0.198 120.355 120.200 -0.072 0.000 2.202 549 E HA 0.751 5.105 4.350 0.007 0.000 0.272 549 E C 0.678 177.203 176.600 -0.126 0.000 0.951 549 E CA 0.436 56.772 56.400 -0.106 0.000 0.813 549 E CB 1.470 31.126 29.700 -0.073 0.000 1.151 549 E HN 2.175 nan 8.360 nan 0.000 0.398 550 G N 1.453 110.103 108.800 -0.250 0.000 2.369 550 G HA2 0.112 4.076 3.960 0.007 0.000 0.295 550 G HA3 0.112 4.076 3.960 0.007 0.000 0.295 550 G C -1.608 172.944 174.900 -0.580 0.000 1.298 550 G CA -0.991 43.953 45.100 -0.261 0.000 0.940 550 G HN 0.523 nan 8.290 nan 0.000 0.536 551 H N -1.617 117.256 119.070 -0.329 0.000 2.797 551 H HA 0.783 5.343 4.556 0.007 0.000 0.372 551 H C 0.980 176.087 175.328 -0.369 0.000 1.168 551 H CA -0.583 55.092 56.048 -0.623 0.000 1.163 551 H CB 2.157 31.009 29.762 -1.516 0.000 1.778 551 H HN 0.382 nan 8.280 nan 0.000 0.551 552 I N -0.606 119.877 120.570 -0.145 0.000 3.739 552 I HA 0.175 4.350 4.170 0.007 0.000 0.272 552 I C -0.990 175.355 176.117 0.380 0.000 1.167 552 I CA 0.032 61.406 61.300 0.122 0.000 1.386 552 I CB 0.922 38.857 38.000 -0.107 0.000 1.490 552 I HN 0.358 nan 8.210 nan 0.000 0.452 553 Y N -0.196 120.219 120.300 0.191 0.000 2.409 553 Y HA 0.228 4.782 4.550 0.008 0.000 0.321 553 Y C 0.611 176.642 175.900 0.218 0.000 1.209 553 Y CA -1.044 57.208 58.100 0.253 0.000 1.086 553 Y CB 1.528 40.075 38.460 0.143 0.000 1.320 553 Y HN -0.137 nan 8.280 nan 0.000 0.440 554 S N 3.392 118.965 115.700 -0.212 0.000 2.419 554 S HA -0.160 4.314 4.470 0.007 0.000 0.233 554 S C 1.882 176.410 174.600 -0.120 0.000 1.016 554 S CA 1.572 59.718 58.200 -0.089 0.000 0.974 554 S CB -0.165 62.970 63.200 -0.108 0.000 0.786 554 S HN 0.725 nan 8.310 nan 0.000 0.492 555 R N 1.026 121.403 120.500 -0.206 0.000 2.120 555 R HA 0.013 4.357 4.340 0.007 0.000 0.234 555 R C 1.848 178.180 176.300 0.053 0.000 1.123 555 R CA 1.053 57.151 56.100 -0.003 0.000 0.975 555 R CB -0.239 30.145 30.300 0.140 0.000 0.866 555 R HN 0.374 nan 8.270 nan 0.000 0.446 556 L N -1.084 120.203 121.223 0.106 0.000 2.209 556 L HA 0.227 4.571 4.340 0.007 0.000 0.207 556 L C 0.835 177.707 176.870 0.004 0.000 1.094 556 L CA 0.534 55.407 54.840 0.054 0.000 0.790 556 L CB 0.119 42.210 42.059 0.052 0.000 0.932 556 L HN 0.368 nan 8.230 nan 0.000 0.447 557 G N 0.038 108.846 108.800 0.014 0.000 2.405 557 G HA2 0.085 4.049 3.960 0.007 0.000 0.312 557 G HA3 0.085 4.049 3.960 0.007 0.000 0.312 557 G C -1.961 172.970 174.900 0.052 0.000 1.579 557 G CA -0.601 44.510 45.100 0.018 0.000 0.933 557 G HN -0.063 nan 8.290 nan 0.000 0.628 558 N N 2.845 121.556 118.700 0.018 0.000 2.314 558 N HA 0.477 5.222 4.740 0.007 0.000 0.294 558 N C -1.948 173.496 175.510 -0.109 0.000 1.029 558 N CA -1.949 51.092 53.050 -0.016 0.000 0.845 558 N CB 3.464 41.980 38.487 0.048 0.000 1.321 558 N HN 0.047 nan 8.380 nan 0.000 0.481 559 P HA -0.056 nan 4.420 nan 0.000 0.216 559 P C 1.022 178.289 177.300 -0.054 0.000 1.150 559 P CA 1.513 64.411 63.100 -0.337 0.000 0.837 559 P CB 0.300 31.489 31.700 -0.852 0.000 0.786 560 T N -0.835 113.814 114.554 0.158 0.000 2.777 560 T HA -0.085 4.270 4.350 0.007 0.000 0.266 560 T C 1.836 176.591 174.700 0.091 0.000 1.040 560 T CA 1.219 63.471 62.100 0.252 0.000 1.141 560 T CB -1.007 68.094 68.868 0.390 0.000 0.868 560 T HN -0.101 nan 8.240 nan 0.000 0.444 561 V N 1.541 121.501 119.914 0.077 0.000 2.358 561 V HA -0.156 3.969 4.120 0.007 0.000 0.246 561 V C 2.453 178.584 176.094 0.061 0.000 1.047 561 V CA 1.637 63.985 62.300 0.080 0.000 1.035 561 V CB -0.640 31.210 31.823 0.045 0.000 0.658 561 V HN 0.517 nan 8.190 nan 0.000 0.452 562 E N -0.450 119.743 120.200 -0.011 0.000 2.110 562 E HA -0.255 4.099 4.350 0.007 0.000 0.193 562 E C 2.359 178.895 176.600 -0.107 0.000 0.988 562 E CA 1.067 57.437 56.400 -0.050 0.000 0.804 562 E CB -0.159 29.515 29.700 -0.042 0.000 0.745 562 E HN 0.532 nan 8.360 nan 0.000 0.458 563 Q N 0.019 119.704 119.800 -0.191 0.000 2.061 563 Q HA -0.200 4.145 4.340 0.007 0.000 0.204 563 Q C 2.059 177.987 176.000 -0.120 0.000 0.984 563 Q CA 1.382 57.018 55.803 -0.277 0.000 0.846 563 Q CB -0.219 28.152 28.738 -0.611 0.000 0.902 563 Q HN 0.338 nan 8.270 nan 0.000 0.421 564 F N 1.605 121.469 119.950 -0.144 0.000 2.095 564 F HA -0.209 4.322 4.527 0.006 0.000 0.298 564 F C 2.000 177.756 175.800 -0.074 0.000 1.104 564 F CA 1.690 59.635 58.000 -0.092 0.000 1.232 564 F CB 0.019 38.986 39.000 -0.055 0.000 0.987 564 F HN 0.122 nan 8.300 nan 0.000 0.475 565 E N 0.117 120.206 120.200 -0.186 0.000 2.097 565 E HA -0.281 4.073 4.350 0.007 0.000 0.196 565 E C 2.073 178.521 176.600 -0.253 0.000 1.000 565 E CA 1.829 58.081 56.400 -0.246 0.000 0.804 565 E CB -0.280 29.366 29.700 -0.090 0.000 0.740 565 E HN 0.587 nan 8.360 nan 0.000 0.454 566 E N 0.225 120.309 120.200 -0.192 0.000 2.077 566 E HA -0.188 4.167 4.350 0.007 0.000 0.193 566 E C 2.078 178.568 176.600 -0.183 0.000 0.989 566 E CA 1.142 57.446 56.400 -0.159 0.000 0.800 566 E CB 0.000 29.619 29.700 -0.135 0.000 0.746 566 E HN 0.244 nan 8.360 nan 0.000 0.452 567 M N -0.135 119.324 119.600 -0.235 0.000 2.067 567 M HA -0.190 4.295 4.480 0.007 0.000 0.260 567 M C 2.345 178.490 176.300 -0.259 0.000 1.069 567 M CA 1.218 56.384 55.300 -0.223 0.000 1.117 567 M CB -0.199 32.271 32.600 -0.218 0.000 1.334 567 M HN 0.048 nan 8.290 nan 0.000 0.407 568 V N -0.346 119.319 119.914 -0.414 0.000 2.295 568 V HA -0.319 3.805 4.120 0.007 0.000 0.246 568 V C 2.469 178.450 176.094 -0.188 0.000 1.049 568 V CA 1.889 63.983 62.300 -0.344 0.000 1.024 568 V CB -0.784 30.756 31.823 -0.471 0.000 0.648 568 V HN 0.715 nan 8.190 nan 0.000 0.447 569 C N 1.063 120.264 119.300 -0.165 0.000 2.403 569 C HA -0.166 4.298 4.460 0.007 0.000 0.279 569 C C 3.302 178.247 174.990 -0.074 0.000 1.269 569 C CA 1.590 60.554 59.018 -0.091 0.000 1.774 569 C CB -1.204 26.488 27.740 -0.080 0.000 1.993 569 C HN 0.789 nan 8.230 nan 0.000 0.496 570 S N 1.301 116.946 115.700 -0.091 0.000 2.371 570 S HA -0.085 4.389 4.470 0.007 0.000 0.224 570 S C 1.554 176.119 174.600 -0.059 0.000 1.029 570 S CA 1.707 59.867 58.200 -0.067 0.000 0.978 570 S CB -0.792 62.368 63.200 -0.066 0.000 0.833 570 S HN 0.675 nan 8.310 nan 0.000 0.466 571 I N 1.770 122.295 120.570 -0.075 0.000 2.353 571 I HA -0.013 4.161 4.170 0.007 0.000 0.248 571 I C 2.602 178.696 176.117 -0.039 0.000 1.119 571 I CA 1.108 62.370 61.300 -0.063 0.000 1.417 571 I CB -0.521 37.426 38.000 -0.089 0.000 1.078 571 I HN 0.132 nan 8.210 nan 0.000 0.421 572 E N 1.488 121.669 120.200 -0.031 0.000 2.152 572 E HA -0.040 4.314 4.350 0.007 0.000 0.192 572 E C 1.669 178.270 176.600 0.001 0.000 0.983 572 E CA 1.063 57.465 56.400 0.004 0.000 0.818 572 E CB -0.292 29.422 29.700 0.024 0.000 0.758 572 E HN 0.594 nan 8.360 nan 0.000 0.467 573 G N 1.401 110.194 108.800 -0.012 0.000 2.248 573 G HA2 -0.197 3.767 3.960 0.007 0.000 0.263 573 G HA3 -0.197 3.767 3.960 0.007 0.000 0.263 573 G C 0.219 175.117 174.900 -0.003 0.000 1.082 573 G CA 0.325 45.420 45.100 -0.009 0.000 0.863 573 G HN 0.512 nan 8.290 nan 0.000 0.495 574 A N -0.604 122.214 122.820 -0.004 0.000 2.256 574 A HA 0.967 5.292 4.320 0.007 0.000 0.318 574 A C 1.579 179.165 177.584 0.003 0.000 1.103 574 A CA 0.493 52.534 52.037 0.006 0.000 0.860 574 A CB 0.839 19.847 19.000 0.014 0.000 1.182 574 A HN 1.714 nan 8.150 nan 0.000 0.501 575 A N -0.422 122.406 122.820 0.013 0.000 2.066 575 A HA 0.468 4.792 4.320 0.007 0.000 0.218 575 A C 1.121 178.711 177.584 0.009 0.000 1.157 575 A CA 1.595 53.639 52.037 0.012 0.000 0.670 575 A CB -0.503 18.510 19.000 0.022 0.000 0.804 575 A HN 2.289 nan 8.150 nan 0.000 0.453 576 G N -2.749 106.060 108.800 0.015 0.000 2.387 576 G HA2 0.482 4.446 3.960 0.007 0.000 0.294 576 G HA3 0.482 4.446 3.960 0.007 0.000 0.294 576 G C -1.193 173.721 174.900 0.023 0.000 1.509 576 G CA 0.107 45.212 45.100 0.009 0.000 0.806 576 G HN 0.369 nan 8.290 nan 0.000 0.546 577 S N -1.272 114.430 115.700 0.005 0.000 2.569 577 S HA 0.922 5.397 4.470 0.007 0.000 0.280 577 S C -0.344 174.262 174.600 0.009 0.000 1.111 577 S CA -0.066 58.146 58.200 0.019 0.000 0.887 577 S CB 1.925 65.100 63.200 -0.041 0.000 1.095 577 S HN 1.861 nan 8.310 nan 0.000 0.476 578 A N 1.066 123.913 122.820 0.045 0.000 2.374 578 A HA 0.867 5.191 4.320 0.007 0.000 0.305 578 A C -0.516 176.965 177.584 -0.171 0.000 1.053 578 A CA -0.665 51.309 52.037 -0.104 0.000 0.726 578 A CB 1.105 20.038 19.000 -0.111 0.000 1.229 578 A HN 1.066 nan 8.150 nan 0.000 0.431 579 A N 1.549 124.217 122.820 -0.253 0.000 2.312 579 A HA 0.930 5.254 4.320 0.007 0.000 0.328 579 A C -0.852 176.483 177.584 -0.414 0.000 1.158 579 A CA -0.250 51.752 52.037 -0.059 0.000 0.821 579 A CB 0.304 19.410 19.000 0.176 0.000 1.170 579 A HN 0.796 nan 8.150 nan 0.000 0.490 580 F N -0.535 119.495 119.950 0.133 0.000 2.650 580 F HA 0.528 5.059 4.527 0.007 0.000 0.320 580 F C 1.504 177.346 175.800 0.069 0.000 1.091 580 F CA -0.087 57.972 58.000 0.098 0.000 0.962 580 F CB 1.797 40.863 39.000 0.110 0.000 1.363 580 F HN 0.621 nan 8.300 nan 0.000 0.482 581 G N -0.212 108.746 108.800 0.263 0.000 2.586 581 G HA2 0.264 4.228 3.960 0.007 0.000 0.215 581 G HA3 0.264 4.228 3.960 0.007 0.000 0.215 581 G C -0.094 174.882 174.900 0.127 0.000 1.128 581 G CA 1.013 46.201 45.100 0.146 0.000 0.774 581 G HN 0.734 nan 8.290 nan 0.000 0.543 582 S N -4.018 111.783 115.700 0.169 0.000 2.645 582 S HA 0.465 4.939 4.470 0.007 0.000 0.268 582 S C 0.962 175.629 174.600 0.112 0.000 1.110 582 S CA 0.262 58.529 58.200 0.111 0.000 0.823 582 S CB 0.811 64.056 63.200 0.075 0.000 1.091 582 S HN 0.503 nan 8.310 nan 0.000 0.466 583 G N 0.620 109.467 108.800 0.078 0.000 2.422 583 G HA2 -0.088 3.877 3.960 0.007 0.000 0.218 583 G HA3 -0.088 3.877 3.960 0.007 0.000 0.218 583 G C 1.162 176.079 174.900 0.029 0.000 1.146 583 G CA 1.182 46.322 45.100 0.065 0.000 0.769 583 G HN 0.541 nan 8.290 nan 0.000 0.547 584 M N 1.198 120.819 119.600 0.036 0.000 2.117 584 M HA 0.022 4.506 4.480 0.007 0.000 0.262 584 M C 2.820 179.097 176.300 -0.039 0.000 1.065 584 M CA 1.174 56.488 55.300 0.022 0.000 1.114 584 M CB -1.743 30.891 32.600 0.056 0.000 1.361 584 M HN 0.256 nan 8.290 nan 0.000 0.408 585 G N -0.133 108.644 108.800 -0.038 0.000 2.442 585 G HA2 -0.098 3.867 3.960 0.007 0.000 0.219 585 G HA3 -0.098 3.867 3.960 0.007 0.000 0.219 585 G C 1.667 176.220 174.900 -0.578 0.000 1.141 585 G CA 1.309 46.337 45.100 -0.119 0.000 0.763 585 G HN 0.554 nan 8.290 nan 0.000 0.554 586 A N 0.584 123.064 122.820 -0.567 0.000 1.898 586 A HA 0.132 4.456 4.320 0.007 0.000 0.216 586 A C 2.396 179.760 177.584 -0.365 0.000 1.181 586 A CA 1.139 52.692 52.037 -0.805 0.000 0.620 586 A CB -0.286 18.611 19.000 -0.172 0.000 0.819 586 A HN 0.367 nan 8.150 nan 0.000 0.442 587 I N -0.431 120.061 120.570 -0.131 0.000 2.179 587 I HA -0.220 3.954 4.170 0.007 0.000 0.242 587 I C 2.740 178.850 176.117 -0.012 0.000 1.088 587 I CA 1.436 62.749 61.300 0.021 0.000 1.357 587 I CB -0.328 37.693 38.000 0.035 0.000 1.051 587 I HN 0.222 nan 8.210 nan 0.000 0.409 588 S N 0.427 116.089 115.700 -0.063 0.000 2.356 588 S HA -0.170 4.305 4.470 0.007 0.000 0.223 588 S C 2.164 176.643 174.600 -0.202 0.000 1.032 588 S CA 1.867 60.046 58.200 -0.035 0.000 1.005 588 S CB -0.218 63.003 63.200 0.034 0.000 0.867 588 S HN 0.399 nan 8.310 nan 0.000 0.449 589 S N 1.442 116.985 115.700 -0.261 0.000 2.423 589 S HA 0.003 4.477 4.470 0.007 0.000 0.231 589 S C 1.895 176.307 174.600 -0.315 0.000 1.014 589 S CA 0.768 58.723 58.200 -0.408 0.000 0.965 589 S CB -0.197 62.967 63.200 -0.059 0.000 0.785 589 S HN 0.426 nan 8.310 nan 0.000 0.495 590 S N 0.981 116.609 115.700 -0.121 0.000 2.527 590 S HA -0.005 4.470 4.470 0.007 0.000 0.222 590 S C 2.028 176.765 174.600 0.228 0.000 0.985 590 S CA 1.072 59.345 58.200 0.122 0.000 0.921 590 S CB -0.112 63.190 63.200 0.170 0.000 0.772 590 S HN 0.854 nan 8.310 nan 0.000 0.529 591 T N -0.396 114.198 114.554 0.066 0.000 3.114 591 T HA 0.289 4.643 4.350 0.007 0.000 0.240 591 T C 1.555 176.251 174.700 -0.006 0.000 0.983 591 T CA -0.096 62.075 62.100 0.118 0.000 1.151 591 T CB -0.555 68.377 68.868 0.107 0.000 0.974 591 T HN 0.206 nan 8.240 nan 0.000 0.442 592 L N 1.415 122.517 121.223 -0.203 0.000 2.478 592 L HA 0.358 4.702 4.340 0.007 0.000 0.223 592 L C 2.971 179.571 176.870 -0.451 0.000 1.140 592 L CA 0.532 55.230 54.840 -0.237 0.000 0.842 592 L CB -0.433 41.543 42.059 -0.138 0.000 0.953 592 L HN 0.415 nan 8.230 nan 0.000 0.452 593 A N -0.312 122.040 122.820 -0.779 0.000 2.067 593 A HA -0.102 4.223 4.320 0.007 0.000 0.219 593 A C 1.780 178.963 177.584 -0.668 0.000 1.158 593 A CA 1.438 53.042 52.037 -0.722 0.000 0.661 593 A CB -0.349 18.116 19.000 -0.892 0.000 0.801 593 A HN 0.404 nan 8.150 nan 0.000 0.452 594 F N -1.091 118.826 119.950 -0.055 0.000 2.557 594 F HA 0.342 4.873 4.527 0.007 0.000 0.278 594 F C 0.587 176.380 175.800 -0.012 0.000 1.051 594 F CA -0.456 57.536 58.000 -0.014 0.000 1.357 594 F CB -0.100 38.892 39.000 -0.013 0.000 1.104 594 F HN -0.130 nan 8.300 nan 0.000 0.654 595 L N 2.573 123.884 121.223 0.147 0.000 2.416 595 L HA 0.262 4.606 4.340 0.007 0.000 0.272 595 L C -0.161 176.749 176.870 0.066 0.000 1.161 595 L CA -0.093 54.795 54.840 0.080 0.000 0.845 595 L CB 0.583 42.662 42.059 0.033 0.000 1.119 595 L HN 0.261 nan 8.230 nan 0.000 0.464 596 Q N 2.292 122.130 119.800 0.063 0.000 2.615 596 Q HA 0.384 4.729 4.340 0.007 0.000 0.298 596 Q C -1.029 175.010 176.000 0.065 0.000 1.023 596 Q CA -1.206 54.635 55.803 0.064 0.000 0.768 596 Q CB 1.748 30.518 28.738 0.053 0.000 1.500 596 Q HN 0.368 nan 8.270 nan 0.000 0.441 597 K N -0.202 120.241 120.400 0.070 0.000 2.491 597 K HA 0.069 4.393 4.320 0.007 0.000 0.279 597 K C 0.565 177.192 176.600 0.046 0.000 1.026 597 K CA 1.804 58.132 56.287 0.068 0.000 1.070 597 K CB -0.546 31.995 32.500 0.068 0.000 0.887 597 K HN 0.945 nan 8.250 nan 0.000 0.481 598 G N 3.298 112.121 108.800 0.038 0.000 2.241 598 G HA2 -0.209 3.755 3.960 0.007 0.000 0.244 598 G HA3 -0.209 3.755 3.960 0.007 0.000 0.244 598 G C -0.239 174.677 174.900 0.025 0.000 0.998 598 G CA 0.246 45.361 45.100 0.026 0.000 0.621 598 G HN 0.731 nan 8.290 nan 0.000 0.519 599 D N 0.151 120.569 120.400 0.030 0.000 2.360 599 D HA 0.553 5.197 4.640 0.007 0.000 0.242 599 D C 0.266 176.590 176.300 0.040 0.000 1.184 599 D CA 0.347 54.362 54.000 0.025 0.000 0.930 599 D CB 0.919 41.728 40.800 0.015 0.000 1.161 599 D HN 0.491 nan 8.370 nan 0.000 0.447 600 H N -0.424 118.574 119.070 -0.119 0.000 2.667 600 H HA 0.528 5.089 4.556 0.007 0.000 0.353 600 H C -1.725 173.472 175.328 -0.218 0.000 1.072 600 H CA -0.961 54.989 56.048 -0.164 0.000 1.214 600 H CB 0.959 30.609 29.762 -0.187 0.000 1.600 600 H HN 0.180 nan 8.280 nan 0.000 0.527 601 L N 5.793 126.610 121.223 -0.677 0.000 2.346 601 L HA 0.565 4.909 4.340 0.007 0.000 0.276 601 L C -1.525 174.867 176.870 -0.796 0.000 1.006 601 L CA -0.471 53.980 54.840 -0.647 0.000 0.817 601 L CB 1.155 42.917 42.059 -0.494 0.000 1.272 601 L HN 0.731 nan 8.230 nan 0.000 0.421 602 I N 5.045 125.265 120.570 -0.585 0.000 2.339 602 I HA 0.706 4.880 4.170 0.007 0.000 0.290 602 I C -0.072 175.946 176.117 -0.165 0.000 0.994 602 I CA -0.435 60.658 61.300 -0.345 0.000 1.191 602 I CB 1.588 39.443 38.000 -0.242 0.000 1.343 602 I HN 0.833 nan 8.210 nan 0.000 0.458 603 A N 4.559 127.332 122.820 -0.079 0.000 2.380 603 A HA 0.805 5.129 4.320 0.007 0.000 0.315 603 A C 0.123 177.786 177.584 0.132 0.000 1.101 603 A CA -0.640 51.452 52.037 0.090 0.000 0.771 603 A CB 1.275 20.355 19.000 0.133 0.000 1.287 603 A HN 0.769 nan 8.150 nan 0.000 0.436 604 G N 0.359 109.275 108.800 0.193 0.000 2.484 604 G HA2 0.301 4.265 3.960 0.007 0.000 0.235 604 G HA3 0.301 4.265 3.960 0.007 0.000 0.235 604 G C 0.354 175.332 174.900 0.130 0.000 1.282 604 G CA 0.563 45.748 45.100 0.141 0.000 0.857 604 G HN 0.865 nan 8.290 nan 0.000 0.571 605 D N -0.789 119.664 120.400 0.089 0.000 2.317 605 D HA -0.060 4.584 4.640 0.007 0.000 0.211 605 D C 1.273 177.612 176.300 0.067 0.000 0.966 605 D CA 0.933 54.976 54.000 0.072 0.000 0.876 605 D CB 0.055 40.885 40.800 0.050 0.000 0.927 605 D HN 0.370 nan 8.370 nan 0.000 0.519 606 T N -0.191 114.403 114.554 0.067 0.000 2.788 606 T HA 0.585 4.940 4.350 0.007 0.000 0.296 606 T C -0.700 174.044 174.700 0.073 0.000 1.009 606 T CA -0.802 61.332 62.100 0.056 0.000 0.949 606 T CB 0.004 68.887 68.868 0.025 0.000 0.946 606 T HN 0.083 nan 8.240 nan 0.000 0.453 607 L N 3.500 124.781 121.223 0.096 0.000 2.327 607 L HA 0.549 4.893 4.340 0.007 0.000 0.258 607 L C -0.627 176.335 176.870 0.154 0.000 1.024 607 L CA -1.793 53.106 54.840 0.099 0.000 0.825 607 L CB 1.485 43.574 42.059 0.050 0.000 1.386 607 L HN 0.598 nan 8.230 nan 0.000 0.417 608 Y N 0.965 121.263 120.300 -0.005 0.000 2.895 608 Y HA -0.036 4.519 4.550 0.008 0.000 0.334 608 Y C 1.286 177.047 175.900 -0.232 0.000 1.261 608 Y CA 0.596 58.642 58.100 -0.090 0.000 1.560 608 Y CB 1.001 39.413 38.460 -0.080 0.000 1.253 608 Y HN 0.698 nan 8.280 nan 0.000 0.582 609 G N 3.620 111.712 108.800 -1.180 0.000 2.556 609 G HA2 -0.335 3.629 3.960 0.007 0.000 0.220 609 G HA3 -0.335 3.629 3.960 0.007 0.000 0.220 609 G C 1.487 175.887 174.900 -0.833 0.000 1.156 609 G CA 1.263 45.766 45.100 -0.995 0.000 0.766 609 G HN 0.811 nan 8.290 nan 0.000 0.583 610 C N 0.362 118.941 119.300 -1.201 0.000 2.446 610 C HA 0.076 4.540 4.460 0.007 0.000 0.279 610 C C 3.165 177.935 174.990 -0.367 0.000 1.366 610 C CA 1.178 59.872 59.018 -0.541 0.000 1.763 610 C CB -0.976 26.611 27.740 -0.255 0.000 1.929 610 C HN 0.460 nan 8.230 nan 0.000 0.509 611 T N 1.350 115.654 114.554 -0.417 0.000 2.708 611 T HA -0.150 4.204 4.350 0.007 0.000 0.266 611 T C 1.927 176.243 174.700 -0.639 0.000 1.037 611 T CA 1.661 63.420 62.100 -0.569 0.000 1.146 611 T CB -0.355 68.214 68.868 -0.499 0.000 0.865 611 T HN 0.365 nan 8.240 nan 0.000 0.435 612 V N 1.468 121.144 119.914 -0.397 0.000 2.282 612 V HA -0.211 3.913 4.120 0.007 0.000 0.249 612 V C 2.745 178.749 176.094 -0.151 0.000 1.057 612 V CA 2.151 64.321 62.300 -0.217 0.000 1.032 612 V CB -0.966 30.765 31.823 -0.155 0.000 0.645 612 V HN 0.544 nan 8.190 nan 0.000 0.447 613 S N -0.370 115.224 115.700 -0.177 0.000 2.370 613 S HA -0.208 4.266 4.470 0.007 0.000 0.226 613 S C 1.947 176.569 174.600 0.037 0.000 1.033 613 S CA 2.049 60.196 58.200 -0.088 0.000 1.011 613 S CB -0.368 62.774 63.200 -0.096 0.000 0.852 613 S HN 0.436 nan 8.310 nan 0.000 0.457 614 L N 0.708 121.948 121.223 0.028 0.000 2.017 614 L HA 0.099 4.444 4.340 0.007 0.000 0.208 614 L C 2.085 179.129 176.870 0.289 0.000 1.073 614 L CA 1.974 56.941 54.840 0.211 0.000 0.745 614 L CB -0.814 41.259 42.059 0.023 0.000 0.894 614 L HN 0.489 nan 8.230 nan 0.000 0.432 615 F N -1.514 118.420 119.950 -0.027 0.000 2.259 615 F HA -0.168 4.364 4.527 0.007 0.000 0.298 615 F C 2.168 177.925 175.800 -0.071 0.000 1.088 615 F CA 0.954 58.913 58.000 -0.069 0.000 1.358 615 F CB -0.222 38.706 39.000 -0.121 0.000 1.040 615 F HN 0.110 nan 8.300 nan 0.000 0.505 616 T N -2.499 112.130 114.554 0.124 0.000 3.031 616 T HA -0.088 4.266 4.350 0.007 0.000 0.254 616 T C 1.303 175.968 174.700 -0.059 0.000 1.060 616 T CA 0.800 62.912 62.100 0.019 0.000 1.135 616 T CB -0.043 68.828 68.868 0.006 0.000 0.896 616 T HN 0.284 nan 8.240 nan 0.000 0.472 617 H N -1.249 117.688 119.070 -0.222 0.000 2.393 617 H HA 0.167 4.727 4.556 0.007 0.000 0.307 617 H C 1.643 176.624 175.328 -0.579 0.000 1.038 617 H CA 0.883 56.647 56.048 -0.474 0.000 1.351 617 H CB 0.000 29.342 29.762 -0.700 0.000 1.464 617 H HN 0.311 nan 8.280 nan 0.000 0.575 618 W N 0.836 122.049 121.300 -0.145 0.000 2.444 618 W HA 0.014 4.678 4.660 0.007 0.000 0.308 618 W C 2.176 178.348 176.519 -0.579 0.000 1.183 618 W CA 0.495 57.598 57.345 -0.403 0.000 1.340 618 W CB -0.376 28.993 29.460 -0.152 0.000 1.138 618 W HN 0.109 nan 8.180 nan 0.000 0.510 619 L N 0.286 121.502 121.223 -0.012 0.000 2.013 619 L HA -0.197 4.148 4.340 0.007 0.000 0.212 619 L C -0.451 176.360 176.870 -0.098 0.000 1.073 619 L CA 1.562 56.406 54.840 0.006 0.000 0.753 619 L CB -2.539 39.547 42.059 0.044 0.000 0.890 619 L HN -0.032 nan 8.230 nan 0.000 0.432 620 P HA -0.101 nan 4.420 nan 0.000 0.223 620 P C 1.427 178.621 177.300 -0.176 0.000 1.151 620 P CA 1.129 64.148 63.100 -0.136 0.000 0.787 620 P CB -0.076 31.538 31.700 -0.144 0.000 0.788 621 R N -1.218 119.078 120.500 -0.340 0.000 2.148 621 R HA 0.004 4.348 4.340 0.007 0.000 0.227 621 R C 1.396 177.629 176.300 -0.111 0.000 1.103 621 R CA 1.010 56.913 56.100 -0.328 0.000 0.983 621 R CB -0.576 29.408 30.300 -0.527 0.000 0.874 621 R HN 0.297 nan 8.270 nan 0.000 0.451 622 F N -0.476 119.503 119.950 0.048 0.000 2.660 622 F HA 0.253 4.784 4.527 0.007 0.000 0.302 622 F C 1.315 177.133 175.800 0.030 0.000 1.103 622 F CA -0.128 57.905 58.000 0.055 0.000 1.340 622 F CB 0.868 39.917 39.000 0.081 0.000 1.048 622 F HN 0.137 nan 8.300 nan 0.000 0.551 623 G N 1.664 110.542 108.800 0.130 0.000 2.143 623 G HA2 -0.315 3.649 3.960 0.007 0.000 0.248 623 G HA3 -0.315 3.649 3.960 0.007 0.000 0.248 623 G C -0.061 174.876 174.900 0.061 0.000 0.991 623 G CA -0.311 44.834 45.100 0.076 0.000 0.689 623 G HN 0.355 nan 8.290 nan 0.000 0.522 624 I N 1.076 121.682 120.570 0.060 0.000 2.331 624 I HA 0.339 4.514 4.170 0.007 0.000 0.292 624 I C 0.407 176.522 176.117 -0.003 0.000 0.998 624 I CA -0.660 60.658 61.300 0.031 0.000 1.267 624 I CB 1.167 39.189 38.000 0.036 0.000 1.386 624 I HN 0.142 nan 8.210 nan 0.000 0.476 625 E N 5.562 125.772 120.200 0.017 0.000 2.259 625 E HA 0.424 4.778 4.350 0.007 0.000 0.281 625 E C -1.109 175.499 176.600 0.013 0.000 1.027 625 E CA -0.504 55.927 56.400 0.052 0.000 0.838 625 E CB 1.635 31.412 29.700 0.127 0.000 1.066 625 E HN 0.243 nan 8.360 nan 0.000 0.401 626 V N 3.465 123.361 119.914 -0.029 0.000 2.531 626 V HA 0.245 4.369 4.120 0.007 0.000 0.301 626 V C -0.694 175.371 176.094 -0.049 0.000 1.034 626 V CA -0.929 61.292 62.300 -0.132 0.000 0.865 626 V CB 1.875 33.610 31.823 -0.147 0.000 0.995 626 V HN 0.661 nan 8.190 nan 0.000 0.424 627 D N 4.470 124.823 120.400 -0.078 0.000 2.391 627 D HA 0.483 5.128 4.640 0.007 0.000 0.245 627 D C -0.576 175.711 176.300 -0.023 0.000 1.069 627 D CA -0.241 53.762 54.000 0.005 0.000 0.831 627 D CB 2.572 43.435 40.800 0.105 0.000 1.204 627 D HN 0.335 nan 8.370 nan 0.000 0.503 628 L N 3.980 125.212 121.223 0.014 0.000 2.265 628 L HA 0.517 4.861 4.340 0.007 0.000 0.288 628 L C 0.328 177.223 176.870 0.040 0.000 1.058 628 L CA -0.630 54.233 54.840 0.038 0.000 0.809 628 L CB 0.444 42.536 42.059 0.056 0.000 1.179 628 L HN 0.330 nan 8.230 nan 0.000 0.429 629 I N -0.914 119.684 120.570 0.048 0.000 3.095 629 I HA 0.472 4.647 4.170 0.007 0.000 0.310 629 I C -0.742 175.407 176.117 0.054 0.000 1.196 629 I CA -0.975 60.354 61.300 0.048 0.000 0.985 629 I CB 2.244 40.276 38.000 0.053 0.000 1.250 629 I HN 0.292 nan 8.210 nan 0.000 0.446 630 D N 2.530 122.958 120.400 0.047 0.000 2.359 630 D HA 0.153 4.797 4.640 0.007 0.000 0.250 630 D C 1.108 177.437 176.300 0.049 0.000 1.264 630 D CA 0.174 54.200 54.000 0.044 0.000 0.911 630 D CB 0.860 41.679 40.800 0.031 0.000 1.056 630 D HN 0.739 nan 8.370 nan 0.000 0.499 631 T N -0.397 114.190 114.554 0.056 0.000 3.148 631 T HA -0.079 4.275 4.350 0.007 0.000 0.253 631 T C 1.650 176.379 174.700 0.049 0.000 1.134 631 T CA 0.471 62.607 62.100 0.060 0.000 1.051 631 T CB -0.278 68.631 68.868 0.068 0.000 0.959 631 T HN 0.250 nan 8.240 nan 0.000 0.525 632 S N 0.381 116.104 115.700 0.039 0.000 2.522 632 S HA 0.016 4.491 4.470 0.007 0.000 0.227 632 S C 0.446 175.058 174.600 0.021 0.000 0.986 632 S CA 0.013 58.230 58.200 0.028 0.000 0.929 632 S CB -0.292 62.917 63.200 0.015 0.000 0.769 632 S HN 0.493 nan 8.310 nan 0.000 0.529 633 D N 1.063 121.479 120.400 0.026 0.000 2.461 633 D HA 0.357 5.001 4.640 0.007 0.000 0.240 633 D C 1.019 177.341 176.300 0.035 0.000 1.094 633 D CA -0.658 53.356 54.000 0.024 0.000 0.868 633 D CB 1.541 42.353 40.800 0.019 0.000 1.062 633 D HN -0.060 nan 8.370 nan 0.000 0.530 634 V N 3.441 123.374 119.914 0.032 0.000 2.453 634 V HA -0.230 3.894 4.120 0.007 0.000 0.252 634 V C 2.139 178.258 176.094 0.042 0.000 1.068 634 V CA 1.606 63.929 62.300 0.038 0.000 1.070 634 V CB -0.480 31.356 31.823 0.023 0.000 0.664 634 V HN 0.493 nan 8.190 nan 0.000 0.461 635 E N 0.281 120.500 120.200 0.032 0.000 2.150 635 E HA -0.126 4.228 4.350 0.007 0.000 0.193 635 E C 2.227 178.858 176.600 0.051 0.000 0.985 635 E CA 0.822 57.242 56.400 0.032 0.000 0.814 635 E CB -0.116 29.596 29.700 0.020 0.000 0.752 635 E HN 0.536 nan 8.360 nan 0.000 0.466 636 K N -0.199 120.234 120.400 0.054 0.000 2.148 636 K HA -0.050 4.275 4.320 0.007 0.000 0.204 636 K C 2.047 178.705 176.600 0.098 0.000 1.050 636 K CA 0.964 57.290 56.287 0.065 0.000 0.942 636 K CB -0.144 32.387 32.500 0.053 0.000 0.724 636 K HN 0.093 nan 8.250 nan 0.000 0.446 637 V N 2.423 122.405 119.914 0.114 0.000 2.307 637 V HA -0.228 3.896 4.120 0.007 0.000 0.245 637 V C 2.301 178.554 176.094 0.265 0.000 1.045 637 V CA 1.659 64.068 62.300 0.183 0.000 1.024 637 V CB -0.409 31.522 31.823 0.181 0.000 0.651 637 V HN 0.298 nan 8.190 nan 0.000 0.449 638 K N 0.532 121.034 120.400 0.169 0.000 2.026 638 K HA -0.145 4.179 4.320 0.007 0.000 0.208 638 K C 2.337 179.040 176.600 0.171 0.000 1.048 638 K CA 1.592 57.959 56.287 0.133 0.000 0.929 638 K CB -0.551 31.962 32.500 0.022 0.000 0.713 638 K HN 0.460 nan 8.250 nan 0.000 0.439 639 A N 1.598 124.492 122.820 0.124 0.000 1.978 639 A HA -0.112 4.213 4.320 0.007 0.000 0.220 639 A C 2.286 179.949 177.584 0.132 0.000 1.170 639 A CA 1.898 53.998 52.037 0.106 0.000 0.636 639 A CB -0.493 18.550 19.000 0.070 0.000 0.810 639 A HN 0.357 nan 8.150 nan 0.000 0.448 640 A N -2.189 120.729 122.820 0.164 0.000 2.208 640 A HA 0.115 4.439 4.320 0.007 0.000 0.209 640 A C 0.875 178.577 177.584 0.198 0.000 1.161 640 A CA -0.399 51.729 52.037 0.152 0.000 0.782 640 A CB -0.355 18.726 19.000 0.136 0.000 0.816 640 A HN 0.674 nan 8.150 nan 0.000 0.477 641 W N 1.433 122.771 121.300 0.064 0.000 2.170 641 W HA 0.303 4.967 4.660 0.007 0.000 0.342 641 W C -0.260 176.267 176.519 0.013 0.000 1.294 641 W CA 0.691 58.078 57.345 0.069 0.000 1.246 641 W CB 0.411 29.897 29.460 0.044 0.000 1.156 641 W HN 0.110 nan 8.180 nan 0.000 0.572 642 K N 3.475 123.843 120.400 -0.053 0.000 2.466 642 K HA 0.260 4.584 4.320 0.007 0.000 0.260 642 K C -1.842 174.793 176.600 0.059 0.000 1.011 642 K CA -1.503 54.751 56.287 -0.055 0.000 0.871 642 K CB 1.939 34.236 32.500 -0.338 0.000 1.404 642 K HN 0.000 nan 8.250 nan 0.000 0.450 643 P HA -0.106 nan 4.420 nan 0.000 0.226 643 P C 0.074 177.409 177.300 0.058 0.000 1.153 643 P CA 1.061 64.217 63.100 0.092 0.000 0.777 643 P CB 0.102 31.832 31.700 0.050 0.000 0.794 644 N N -2.102 116.591 118.700 -0.013 0.000 2.251 644 N HA 0.023 4.768 4.740 0.007 0.000 0.217 644 N C -0.429 175.066 175.510 -0.025 0.000 1.124 644 N CA 0.142 53.186 53.050 -0.009 0.000 0.843 644 N CB -0.894 37.584 38.487 -0.015 0.000 1.024 644 N HN -0.149 nan 8.380 nan 0.000 0.501 645 T N 1.538 116.021 114.554 -0.117 0.000 2.752 645 T HA 0.168 4.522 4.350 0.007 0.000 0.295 645 T C 0.900 175.463 174.700 -0.228 0.000 0.923 645 T CA -0.142 61.774 62.100 -0.307 0.000 1.112 645 T CB 1.333 69.560 68.868 -1.068 0.000 0.884 645 T HN 0.036 nan 8.240 nan 0.000 0.525 646 K N 2.252 122.542 120.400 -0.183 0.000 2.391 646 K HA 0.345 4.669 4.320 0.007 0.000 0.197 646 K C 0.245 176.786 176.600 -0.099 0.000 1.087 646 K CA 0.248 56.486 56.287 -0.080 0.000 1.012 646 K CB 0.661 33.140 32.500 -0.034 0.000 0.925 646 K HN 0.579 nan 8.250 nan 0.000 0.547 647 M N 0.552 120.040 119.600 -0.188 0.000 2.413 647 M HA 0.281 4.765 4.480 0.007 0.000 0.287 647 M C -1.806 174.384 176.300 -0.183 0.000 1.186 647 M CA -0.656 54.560 55.300 -0.139 0.000 0.927 647 M CB 2.330 34.865 32.600 -0.108 0.000 1.715 647 M HN -0.314 nan 8.290 nan 0.000 0.478 648 V N 3.953 123.829 119.914 -0.064 0.000 2.448 648 V HA 0.446 4.571 4.120 0.007 0.000 0.295 648 V C -1.532 174.597 176.094 0.057 0.000 1.025 648 V CA -0.557 61.732 62.300 -0.018 0.000 0.859 648 V CB 1.620 33.483 31.823 0.066 0.000 0.988 648 V HN 0.756 nan 8.190 nan 0.000 0.431 649 Y N 6.105 126.376 120.300 -0.047 0.000 2.341 649 Y HA 0.788 5.343 4.550 0.007 0.000 0.338 649 Y C -0.881 175.065 175.900 0.077 0.000 0.965 649 Y CA -0.783 57.338 58.100 0.036 0.000 1.108 649 Y CB 1.381 39.895 38.460 0.089 0.000 1.180 649 Y HN 0.544 nan 8.280 nan 0.000 0.458 650 L N 5.185 126.276 121.223 -0.220 0.000 2.354 650 L HA 0.593 4.937 4.340 0.007 0.000 0.264 650 L C -0.981 175.765 176.870 -0.206 0.000 1.008 650 L CA -0.967 53.821 54.840 -0.086 0.000 0.819 650 L CB 2.524 44.549 42.059 -0.057 0.000 1.339 650 L HN 0.542 nan 8.230 nan 0.000 0.420 651 E N 0.888 121.068 120.200 -0.033 0.000 2.187 651 E HA 0.599 4.953 4.350 0.007 0.000 0.268 651 E C -1.251 175.339 176.600 -0.017 0.000 0.896 651 E CA -0.470 55.900 56.400 -0.050 0.000 0.766 651 E CB 2.327 32.008 29.700 -0.031 0.000 1.142 651 E HN 0.395 nan 8.360 nan 0.000 0.408 652 S N 3.263 118.960 115.700 -0.004 0.000 2.649 652 S HA 0.428 4.902 4.470 0.007 0.000 0.274 652 S C -2.793 171.862 174.600 0.093 0.000 1.176 652 S CA -1.496 56.732 58.200 0.048 0.000 0.988 652 S CB 0.998 64.230 63.200 0.053 0.000 1.071 652 S HN 0.161 nan 8.310 nan 0.000 0.478 653 P HA 0.317 nan 4.420 nan 0.000 0.269 653 P C -0.875 176.433 177.300 0.014 0.000 1.209 653 P CA -0.224 62.959 63.100 0.139 0.000 0.776 653 P CB 0.475 32.298 31.700 0.205 0.000 0.876 654 A N 2.600 125.416 122.820 -0.008 0.000 2.371 654 A HA 0.229 4.553 4.320 0.007 0.000 0.257 654 A C 0.433 177.827 177.584 -0.317 0.000 1.089 654 A CA -0.257 51.703 52.037 -0.129 0.000 0.794 654 A CB -0.211 18.779 19.000 -0.017 0.000 1.029 654 A HN 0.547 nan 8.150 nan 0.000 0.488 655 N N 1.877 120.272 118.700 -0.508 0.000 2.430 655 N HA 0.308 5.052 4.740 0.007 0.000 0.265 655 N C -2.110 173.362 175.510 -0.062 0.000 1.100 655 N CA -1.898 50.876 53.050 -0.459 0.000 0.961 655 N CB 1.285 39.520 38.487 -0.419 0.000 1.075 655 N HN 0.320 nan 8.380 nan 0.000 0.478 656 P HA 0.138 nan 4.420 nan 0.000 0.291 656 P C 0.560 177.908 177.300 0.079 0.000 1.341 656 P CA 0.218 63.346 63.100 0.046 0.000 0.999 656 P CB 0.261 31.930 31.700 -0.052 0.000 1.501 657 T N -4.287 110.286 114.554 0.032 0.000 3.113 657 T HA 0.019 4.373 4.350 0.007 0.000 0.256 657 T C 1.044 175.859 174.700 0.191 0.000 1.131 657 T CA 0.408 62.568 62.100 0.100 0.000 1.074 657 T CB -1.492 67.427 68.868 0.085 0.000 0.944 657 T HN 0.049 nan 8.240 nan 0.000 0.516 658 C N 0.934 120.334 119.300 0.167 0.000 4.392 658 C HA -0.132 4.332 4.460 0.007 0.000 0.280 658 C C 0.685 175.873 174.990 0.330 0.000 1.381 658 C CA 0.260 59.390 59.018 0.186 0.000 1.871 658 C CB -2.631 25.110 27.740 0.002 0.000 1.323 658 C HN 0.815 nan 8.230 nan 0.000 0.772 659 K N 0.698 121.271 120.400 0.288 0.000 2.484 659 K HA 0.293 4.617 4.320 0.007 0.000 0.280 659 K C 0.029 176.747 176.600 0.196 0.000 1.013 659 K CA 0.325 56.760 56.287 0.247 0.000 1.029 659 K CB 0.486 33.060 32.500 0.124 0.000 0.902 659 K HN 0.293 nan 8.250 nan 0.000 0.481 660 V N 3.688 123.716 119.914 0.190 0.000 2.472 660 V HA 0.228 4.352 4.120 0.007 0.000 0.290 660 V C -0.374 175.773 176.094 0.087 0.000 1.037 660 V CA -0.525 61.868 62.300 0.155 0.000 0.908 660 V CB 1.779 33.720 31.823 0.196 0.000 0.985 660 V HN 0.845 nan 8.190 nan 0.000 0.454 661 S N 2.192 117.935 115.700 0.072 0.000 2.578 661 S HA 0.354 4.828 4.470 0.007 0.000 0.301 661 S C -0.533 174.094 174.600 0.045 0.000 1.091 661 S CA -0.593 57.638 58.200 0.052 0.000 1.032 661 S CB 1.604 64.832 63.200 0.047 0.000 1.064 661 S HN 0.858 nan 8.310 nan 0.000 0.508 662 D N 1.607 122.028 120.400 0.035 0.000 2.483 662 D HA 0.214 4.858 4.640 0.007 0.000 0.220 662 D C 0.961 177.275 176.300 0.024 0.000 1.173 662 D CA -0.280 53.736 54.000 0.027 0.000 0.964 662 D CB -0.337 40.475 40.800 0.020 0.000 1.046 662 D HN 0.446 nan 8.370 nan 0.000 0.517 663 I N 2.424 123.007 120.570 0.021 0.000 2.208 663 I HA -0.245 3.929 4.170 0.007 0.000 0.245 663 I C 2.367 178.490 176.117 0.010 0.000 1.097 663 I CA 0.834 62.142 61.300 0.014 0.000 1.363 663 I CB -0.074 37.931 38.000 0.008 0.000 1.051 663 I HN 0.344 nan 8.210 nan 0.000 0.413 664 K N 1.145 121.549 120.400 0.006 0.000 2.025 664 K HA -0.123 4.201 4.320 0.007 0.000 0.207 664 K C 2.176 178.774 176.600 -0.004 0.000 1.049 664 K CA 1.515 57.800 56.287 -0.003 0.000 0.933 664 K CB -0.347 32.149 32.500 -0.007 0.000 0.714 664 K HN 0.359 nan 8.250 nan 0.000 0.438 665 G N 1.102 109.903 108.800 0.002 0.000 2.418 665 G HA2 -0.217 3.748 3.960 0.007 0.000 0.217 665 G HA3 -0.217 3.748 3.960 0.007 0.000 0.217 665 G C 1.466 176.371 174.900 0.007 0.000 1.158 665 G CA 0.813 45.913 45.100 0.000 0.000 0.771 665 G HN 0.254 nan 8.290 nan 0.000 0.545 666 I N 1.255 121.839 120.570 0.023 0.000 2.394 666 I HA -0.088 4.087 4.170 0.007 0.000 0.251 666 I C 3.181 179.327 176.117 0.049 0.000 1.136 666 I CA 0.752 62.079 61.300 0.046 0.000 1.425 666 I CB -0.034 38.003 38.000 0.062 0.000 1.079 666 I HN 0.236 nan 8.210 nan 0.000 0.425 667 A N 0.327 123.166 122.820 0.032 0.000 1.930 667 A HA -0.126 4.198 4.320 0.007 0.000 0.217 667 A C 2.427 180.033 177.584 0.037 0.000 1.175 667 A CA 1.404 53.462 52.037 0.035 0.000 0.627 667 A CB -0.849 18.159 19.000 0.012 0.000 0.815 667 A HN 0.209 nan 8.150 nan 0.000 0.443 668 V N -0.205 119.713 119.914 0.007 0.000 2.255 668 V HA -0.280 3.845 4.120 0.007 0.000 0.247 668 V C 2.597 178.692 176.094 0.001 0.000 1.051 668 V CA 2.205 64.506 62.300 0.001 0.000 1.018 668 V CB -0.908 30.901 31.823 -0.023 0.000 0.641 668 V HN 0.382 nan 8.190 nan 0.000 0.445 669 V N -0.968 118.920 119.914 -0.043 0.000 2.282 669 V HA -0.339 3.785 4.120 0.007 0.000 0.249 669 V C 2.539 178.527 176.094 -0.177 0.000 1.057 669 V CA 2.388 64.596 62.300 -0.153 0.000 1.032 669 V CB -0.867 30.853 31.823 -0.172 0.000 0.645 669 V HN 0.666 nan 8.190 nan 0.000 0.447 670 C N -0.700 118.604 119.300 0.007 0.000 2.432 670 C HA -0.199 4.265 4.460 0.007 0.000 0.277 670 C C 2.744 177.788 174.990 0.090 0.000 1.249 670 C CA 1.479 60.576 59.018 0.132 0.000 1.725 670 C CB -1.245 26.600 27.740 0.176 0.000 2.028 670 C HN 0.773 nan 8.230 nan 0.000 0.477 671 H N 1.037 120.101 119.070 -0.010 0.000 2.319 671 H HA -0.150 4.410 4.556 0.007 0.000 0.297 671 H C 2.076 177.379 175.328 -0.040 0.000 1.097 671 H CA 2.157 58.194 56.048 -0.020 0.000 1.285 671 H CB -0.161 29.586 29.762 -0.024 0.000 1.368 671 H HN 0.555 nan 8.280 nan 0.000 0.495 672 E N -0.299 119.890 120.200 -0.019 0.000 2.150 672 E HA -0.110 4.244 4.350 0.007 0.000 0.193 672 E C 1.655 178.163 176.600 -0.154 0.000 0.985 672 E CA 0.885 57.226 56.400 -0.098 0.000 0.814 672 E CB 0.149 29.787 29.700 -0.105 0.000 0.752 672 E HN 0.495 nan 8.360 nan 0.000 0.466 673 R N -0.833 119.567 120.500 -0.167 0.000 2.472 673 R HA 0.164 4.508 4.340 0.007 0.000 0.279 673 R C 0.402 176.760 176.300 0.096 0.000 0.953 673 R CA 0.394 56.411 56.100 -0.138 0.000 1.088 673 R CB 1.289 31.249 30.300 -0.566 0.000 1.197 673 R HN 0.132 nan 8.270 nan 0.000 0.536 674 G N 1.350 110.178 108.800 0.047 0.000 2.289 674 G HA2 -0.230 3.735 3.960 0.007 0.000 0.280 674 G HA3 -0.230 3.735 3.960 0.007 0.000 0.280 674 G C -0.257 174.729 174.900 0.143 0.000 1.089 674 G CA 0.220 45.360 45.100 0.067 0.000 0.939 674 G HN 0.468 nan 8.290 nan 0.000 0.499 675 A N -0.131 122.801 122.820 0.187 0.000 2.414 675 A HA 0.877 5.201 4.320 0.007 0.000 0.306 675 A C 0.300 177.933 177.584 0.082 0.000 1.054 675 A CA -0.746 51.391 52.037 0.167 0.000 0.724 675 A CB 1.173 20.369 19.000 0.327 0.000 1.267 675 A HN 0.487 nan 8.150 nan 0.000 0.418 676 R N 0.431 120.921 120.500 -0.015 0.000 2.491 676 R HA 0.309 4.653 4.340 0.007 0.000 0.283 676 R C -0.912 175.373 176.300 -0.024 0.000 1.072 676 R CA -0.420 55.637 56.100 -0.072 0.000 1.048 676 R CB 0.712 30.879 30.300 -0.222 0.000 0.983 676 R HN 0.536 nan 8.270 nan 0.000 0.450 677 L N 4.215 125.430 121.223 -0.013 0.000 2.265 677 L HA 0.306 4.651 4.340 0.007 0.000 0.289 677 L C -1.021 175.823 176.870 -0.044 0.000 1.033 677 L CA -0.335 54.502 54.840 -0.006 0.000 0.814 677 L CB 1.671 43.740 42.059 0.017 0.000 1.203 677 L HN 0.268 nan 8.230 nan 0.000 0.423 678 V N 5.979 125.859 119.914 -0.057 0.000 2.417 678 V HA 0.577 4.701 4.120 0.007 0.000 0.291 678 V C -0.451 175.477 176.094 -0.277 0.000 1.024 678 V CA -0.660 61.580 62.300 -0.099 0.000 0.861 678 V CB 1.797 33.635 31.823 0.026 0.000 0.985 678 V HN 0.503 nan 8.190 nan 0.000 0.436 679 V N 3.362 123.122 119.914 -0.257 0.000 2.531 679 V HA 0.397 4.521 4.120 0.007 0.000 0.301 679 V C -0.579 175.326 176.094 -0.315 0.000 1.034 679 V CA -0.597 61.520 62.300 -0.305 0.000 0.865 679 V CB 2.051 33.779 31.823 -0.159 0.000 0.995 679 V HN 0.904 nan 8.190 nan 0.000 0.424 680 D N 4.232 124.400 120.400 -0.386 0.000 2.365 680 D HA 0.450 5.094 4.640 0.007 0.000 0.237 680 D C 0.491 176.686 176.300 -0.175 0.000 1.190 680 D CA -0.152 53.704 54.000 -0.240 0.000 0.867 680 D CB 1.839 42.571 40.800 -0.113 0.000 1.050 680 D HN 0.642 nan 8.370 nan 0.000 0.491 681 A N 3.261 125.918 122.820 -0.272 0.000 2.500 681 A HA 0.134 4.458 4.320 0.007 0.000 0.267 681 A C 1.796 179.421 177.584 0.067 0.000 1.290 681 A CA -0.233 51.725 52.037 -0.132 0.000 0.928 681 A CB -0.052 18.870 19.000 -0.129 0.000 1.066 681 A HN 0.562 nan 8.150 nan 0.000 0.516 682 T N 0.039 114.660 114.554 0.112 0.000 2.624 682 T HA -0.207 4.147 4.350 0.007 0.000 0.268 682 T C 1.320 176.328 174.700 0.513 0.000 1.041 682 T CA 1.922 64.244 62.100 0.369 0.000 1.159 682 T CB -0.441 68.604 68.868 0.295 0.000 0.863 682 T HN 0.463 nan 8.240 nan 0.000 0.434 683 F N 1.443 121.511 119.950 0.195 0.000 2.408 683 F HA -0.026 4.506 4.527 0.008 0.000 0.300 683 F C 2.456 178.354 175.800 0.165 0.000 1.090 683 F CA 0.726 58.863 58.000 0.228 0.000 1.427 683 F CB -0.636 38.458 39.000 0.157 0.000 1.070 683 F HN 0.174 nan 8.300 nan 0.000 0.549 684 T N -1.801 112.920 114.554 0.278 0.000 2.969 684 T HA 0.147 4.501 4.350 0.007 0.000 0.250 684 T C 0.362 175.092 174.700 0.050 0.000 1.021 684 T CA 0.687 62.877 62.100 0.151 0.000 1.003 684 T CB -0.132 68.861 68.868 0.208 0.000 1.040 684 T HN 0.257 nan 8.240 nan 0.000 0.492 685 S N 1.606 117.372 115.700 0.110 0.000 3.423 685 S HA -0.082 4.393 4.470 0.007 0.000 0.847 685 S C -2.549 172.057 174.600 0.011 0.000 1.172 685 S CA -0.091 58.115 58.200 0.010 0.000 0.998 685 S CB -1.149 61.933 63.200 -0.196 0.000 0.656 685 S HN 0.187 nan 8.310 nan 0.000 0.293 686 P HA 0.148 nan 4.420 nan 0.000 0.242 686 P C 1.396 178.628 177.300 -0.113 0.000 1.197 686 P CA 0.906 63.969 63.100 -0.061 0.000 0.765 686 P CB -0.573 31.029 31.700 -0.163 0.000 0.936 687 C N -1.920 117.225 119.300 -0.258 0.000 2.450 687 C HA 0.055 4.520 4.460 0.007 0.000 0.279 687 C C 2.372 177.222 174.990 -0.234 0.000 1.335 687 C CA 0.678 59.461 59.018 -0.393 0.000 1.749 687 C CB -1.742 25.522 27.740 -0.793 0.000 1.963 687 C HN 0.206 nan 8.230 nan 0.000 0.501 688 F N -1.745 118.177 119.950 -0.047 0.000 2.711 688 F HA 0.338 4.868 4.527 0.005 0.000 0.296 688 F C 0.418 176.188 175.800 -0.050 0.000 1.096 688 F CA -0.416 57.540 58.000 -0.072 0.000 1.280 688 F CB 0.405 39.341 39.000 -0.107 0.000 1.060 688 F HN -0.037 nan 8.300 nan 0.000 0.608 689 L N 1.516 122.843 121.223 0.173 0.000 2.343 689 L HA 0.405 4.749 4.340 0.007 0.000 0.278 689 L C -0.927 176.002 176.870 0.097 0.000 0.996 689 L CA -0.461 54.450 54.840 0.117 0.000 0.831 689 L CB 1.246 43.380 42.059 0.126 0.000 1.232 689 L HN -0.089 nan 8.230 nan 0.000 0.413 690 K N 6.746 127.185 120.400 0.065 0.000 2.484 690 K HA 0.391 4.715 4.320 0.007 0.000 0.226 690 K C -1.968 174.653 176.600 0.035 0.000 1.031 690 K CA -1.446 54.873 56.287 0.053 0.000 1.026 690 K CB 1.091 33.611 32.500 0.033 0.000 1.412 690 K HN 0.354 nan 8.250 nan 0.000 0.492 691 P HA -0.180 nan 4.420 nan 0.000 0.218 691 P C 0.814 178.117 177.300 0.004 0.000 1.148 691 P CA 1.069 64.174 63.100 0.009 0.000 0.822 691 P CB 0.210 31.902 31.700 -0.013 0.000 0.784 692 L N -0.612 120.618 121.223 0.011 0.000 2.265 692 L HA -0.138 4.207 4.340 0.007 0.000 0.215 692 L C 2.168 179.038 176.870 0.001 0.000 1.117 692 L CA 1.380 56.224 54.840 0.006 0.000 0.782 692 L CB -0.871 41.196 42.059 0.013 0.000 0.914 692 L HN 0.070 nan 8.230 nan 0.000 0.441 693 E N 0.098 120.300 120.200 0.003 0.000 2.358 693 E HA -0.050 4.304 4.350 0.007 0.000 0.195 693 E C 1.954 178.549 176.600 -0.008 0.000 1.010 693 E CA 0.407 56.805 56.400 -0.003 0.000 0.856 693 E CB 0.201 29.902 29.700 0.002 0.000 0.795 693 E HN 0.509 nan 8.360 nan 0.000 0.504 694 L N -1.043 120.177 121.223 -0.006 0.000 2.592 694 L HA 0.222 4.566 4.340 0.007 0.000 0.227 694 L C 1.343 178.203 176.870 -0.016 0.000 1.127 694 L CA 0.406 55.240 54.840 -0.010 0.000 0.884 694 L CB 0.538 42.595 42.059 -0.002 0.000 1.065 694 L HN 0.256 nan 8.230 nan 0.000 0.457 695 G N -0.304 108.485 108.800 -0.018 0.000 2.201 695 G HA2 -0.205 3.759 3.960 0.007 0.000 0.212 695 G HA3 -0.205 3.759 3.960 0.007 0.000 0.212 695 G C 0.446 175.342 174.900 -0.006 0.000 0.994 695 G CA -0.170 44.917 45.100 -0.021 0.000 0.644 695 G HN 0.409 nan 8.290 nan 0.000 0.508 696 A N 0.344 123.160 122.820 -0.007 0.000 2.466 696 A HA 0.509 4.834 4.320 0.007 0.000 0.238 696 A C 1.168 178.746 177.584 -0.010 0.000 1.074 696 A CA 1.018 53.048 52.037 -0.011 0.000 0.774 696 A CB 0.269 19.256 19.000 -0.023 0.000 1.015 696 A HN 0.219 nan 8.150 nan 0.000 0.498 697 D N -0.025 120.362 120.400 -0.022 0.000 2.301 697 D HA 0.167 4.811 4.640 0.007 0.000 0.206 697 D C 0.033 176.318 176.300 -0.025 0.000 0.979 697 D CA 1.255 55.235 54.000 -0.033 0.000 0.874 697 D CB 0.266 41.021 40.800 -0.075 0.000 0.968 697 D HN 0.486 nan 8.370 nan 0.000 0.510 698 I N 0.357 120.914 120.570 -0.023 0.000 2.656 698 I HA 0.385 4.559 4.170 0.007 0.000 0.292 698 I C -1.166 174.946 176.117 -0.008 0.000 1.144 698 I CA -0.836 60.470 61.300 0.010 0.000 1.038 698 I CB 2.540 40.561 38.000 0.034 0.000 1.244 698 I HN -0.238 nan 8.210 nan 0.000 0.420 699 A N 6.906 129.736 122.820 0.016 0.000 2.330 699 A HA 0.915 5.239 4.320 0.007 0.000 0.313 699 A C -1.047 176.532 177.584 -0.008 0.000 1.124 699 A CA -0.416 51.609 52.037 -0.020 0.000 0.774 699 A CB 1.054 20.069 19.000 0.024 0.000 1.198 699 A HN 0.599 nan 8.150 nan 0.000 0.465 700 L N -0.158 120.983 121.223 -0.136 0.000 2.327 700 L HA 0.831 5.175 4.340 0.007 0.000 0.258 700 L C -0.632 176.030 176.870 -0.348 0.000 1.024 700 L CA -0.560 54.238 54.840 -0.070 0.000 0.825 700 L CB 1.708 43.792 42.059 0.042 0.000 1.386 700 L HN 0.633 nan 8.230 nan 0.000 0.417 701 H N -0.412 118.734 119.070 0.128 0.000 2.894 701 H HA 0.326 4.887 4.556 0.008 0.000 0.367 701 H C -1.113 174.298 175.328 0.137 0.000 1.144 701 H CA -0.744 55.385 56.048 0.135 0.000 1.180 701 H CB 2.335 32.184 29.762 0.145 0.000 1.758 701 H HN 0.808 nan 8.280 nan 0.000 0.541 702 S N 2.033 117.862 115.700 0.214 0.000 2.429 702 S HA 0.058 4.533 4.470 0.007 0.000 0.292 702 S C 1.330 176.041 174.600 0.184 0.000 1.183 702 S CA -0.546 57.745 58.200 0.153 0.000 1.088 702 S CB -0.127 63.105 63.200 0.053 0.000 1.018 702 S HN 0.426 nan 8.310 nan 0.000 0.511 703 V N 5.493 125.520 119.914 0.190 0.000 2.720 703 V HA -0.125 3.999 4.120 0.007 0.000 0.256 703 V C 2.347 178.485 176.094 0.073 0.000 1.082 703 V CA 2.088 64.486 62.300 0.162 0.000 1.101 703 V CB -0.882 31.045 31.823 0.172 0.000 0.693 703 V HN 0.926 nan 8.190 nan 0.000 0.479 704 S N -0.521 115.204 115.700 0.043 0.000 2.462 704 S HA -0.142 4.333 4.470 0.007 0.000 0.243 704 S C 1.443 176.023 174.600 -0.034 0.000 1.003 704 S CA 1.037 59.236 58.200 -0.002 0.000 0.970 704 S CB -0.133 63.058 63.200 -0.015 0.000 0.762 704 S HN 0.540 nan 8.310 nan 0.000 0.510 705 K N 0.835 121.219 120.400 -0.026 0.000 4.085 705 K HA 0.295 4.620 4.320 0.007 0.000 0.195 705 K C 1.446 177.956 176.600 -0.150 0.000 1.134 705 K CA 0.041 56.245 56.287 -0.138 0.000 1.809 705 K CB -1.147 31.292 32.500 -0.102 0.000 2.561 705 K HN 0.156 nan 8.250 nan 0.000 0.604 706 Y N 1.388 121.663 120.300 -0.042 0.000 2.165 706 Y HA -0.089 4.465 4.550 0.006 0.000 0.286 706 Y C 2.412 178.308 175.900 -0.007 0.000 1.155 706 Y CA 1.089 59.151 58.100 -0.064 0.000 1.164 706 Y CB -0.706 37.697 38.460 -0.095 0.000 0.978 706 Y HN 0.193 nan 8.280 nan 0.000 0.513 707 I N -0.075 120.588 120.570 0.155 0.000 2.127 707 I HA -0.378 3.796 4.170 0.007 0.000 0.241 707 I C 2.326 178.518 176.117 0.125 0.000 1.075 707 I CA 2.053 63.423 61.300 0.116 0.000 1.334 707 I CB -0.404 37.665 38.000 0.115 0.000 1.040 707 I HN 0.250 nan 8.210 nan 0.000 0.405 708 N N 0.501 119.258 118.700 0.095 0.000 2.135 708 N HA -0.112 4.633 4.740 0.007 0.000 0.186 708 N C 1.464 177.082 175.510 0.180 0.000 1.027 708 N CA 1.863 54.964 53.050 0.085 0.000 0.849 708 N CB -0.141 38.361 38.487 0.024 0.000 1.002 708 N HN 0.394 nan 8.380 nan 0.000 0.425 709 G N -1.438 107.416 108.800 0.091 0.000 2.189 709 G HA2 -0.316 3.648 3.960 0.007 0.000 0.267 709 G HA3 -0.316 3.648 3.960 0.007 0.000 0.267 709 G C 0.374 175.204 174.900 -0.116 0.000 0.975 709 G CA 1.153 46.264 45.100 0.019 0.000 0.644 709 G HN 0.630 nan 8.290 nan 0.000 0.537 710 H N -0.721 118.343 119.070 -0.010 0.000 2.784 710 H HA 0.446 5.005 4.556 0.005 0.000 0.273 710 H C 1.904 177.221 175.328 -0.019 0.000 1.112 710 H CA 0.525 56.568 56.048 -0.009 0.000 1.162 710 H CB 0.571 30.327 29.762 -0.010 0.000 1.586 710 H HN 1.112 nan 8.280 nan 0.000 0.548 711 G N 1.826 110.648 108.800 0.038 0.000 2.203 711 G HA2 -0.334 3.630 3.960 0.007 0.000 0.263 711 G HA3 -0.334 3.630 3.960 0.007 0.000 0.263 711 G C 0.406 175.318 174.900 0.020 0.000 1.012 711 G CA 0.940 46.043 45.100 0.005 0.000 0.749 711 G HN 0.612 nan 8.290 nan 0.000 0.512 712 D N -1.620 118.801 120.400 0.035 0.000 2.540 712 D HA 0.397 5.042 4.640 0.007 0.000 0.229 712 D C 0.541 176.848 176.300 0.010 0.000 1.250 712 D CA 0.338 54.353 54.000 0.025 0.000 0.817 712 D CB 0.320 41.142 40.800 0.037 0.000 1.060 712 D HN 1.209 nan 8.370 nan 0.000 0.508 713 V N -1.335 118.580 119.914 0.001 0.000 3.049 713 V HA 0.603 4.727 4.120 0.007 0.000 0.309 713 V C -1.681 174.407 176.094 -0.011 0.000 1.148 713 V CA -1.025 61.268 62.300 -0.012 0.000 0.990 713 V CB 2.485 34.286 31.823 -0.036 0.000 1.039 713 V HN 0.031 nan 8.190 nan 0.000 0.430 714 I N 4.276 124.843 120.570 -0.005 0.000 2.404 714 I HA 0.912 5.086 4.170 0.007 0.000 0.293 714 I C 0.523 176.650 176.117 0.017 0.000 0.992 714 I CA -0.127 61.177 61.300 0.007 0.000 1.149 714 I CB 1.720 39.730 38.000 0.015 0.000 1.315 714 I HN 1.078 nan 8.210 nan 0.000 0.446 715 G N 3.209 112.032 108.800 0.039 0.000 2.547 715 G HA2 0.637 4.601 3.960 0.007 0.000 0.291 715 G HA3 0.637 4.601 3.960 0.007 0.000 0.291 715 G C -1.533 173.454 174.900 0.145 0.000 1.471 715 G CA -0.531 44.614 45.100 0.076 0.000 0.798 715 G HN 0.821 nan 8.290 nan 0.000 0.504 716 G N -1.817 107.133 108.800 0.249 0.000 2.605 716 G HA2 0.832 4.797 3.960 0.007 0.000 0.296 716 G HA3 0.832 4.797 3.960 0.007 0.000 0.296 716 G C -1.647 173.537 174.900 0.473 0.000 1.304 716 G CA -0.572 44.718 45.100 0.318 0.000 0.941 716 G HN 1.567 nan 8.290 nan 0.000 0.475 717 V N -0.390 119.797 119.914 0.455 0.000 2.888 717 V HA 0.832 4.957 4.120 0.007 0.000 0.309 717 V C -0.863 175.478 176.094 0.412 0.000 1.114 717 V CA -0.555 62.026 62.300 0.468 0.000 0.940 717 V CB 2.262 34.300 31.823 0.358 0.000 1.021 717 V HN 1.030 nan 8.190 nan 0.000 0.426 718 S N 3.591 119.554 115.700 0.439 0.000 2.538 718 S HA 0.834 5.309 4.470 0.007 0.000 0.288 718 S C -0.887 173.856 174.600 0.238 0.000 1.108 718 S CA -0.357 58.038 58.200 0.324 0.000 0.971 718 S CB 1.815 65.241 63.200 0.376 0.000 1.041 718 S HN 0.907 nan 8.310 nan 0.000 0.483 719 S N 2.355 118.156 115.700 0.170 0.000 2.532 719 S HA 0.841 5.315 4.470 0.007 0.000 0.299 719 S C -0.739 173.920 174.600 0.099 0.000 1.105 719 S CA -0.628 57.642 58.200 0.116 0.000 1.018 719 S CB 1.632 64.884 63.200 0.087 0.000 1.021 719 S HN 1.006 nan 8.310 nan 0.000 0.483 720 A N 1.829 124.702 122.820 0.089 0.000 2.374 720 A HA 0.636 4.960 4.320 0.007 0.000 0.317 720 A C 0.852 178.466 177.584 0.049 0.000 1.094 720 A CA -0.756 51.328 52.037 0.079 0.000 0.765 720 A CB 1.161 20.233 19.000 0.119 0.000 1.268 720 A HN 0.857 nan 8.150 nan 0.000 0.438 721 K N 0.437 120.856 120.400 0.032 0.000 2.097 721 K HA -0.058 4.266 4.320 0.007 0.000 0.205 721 K C 0.778 177.393 176.600 0.025 0.000 1.050 721 K CA 1.848 58.148 56.287 0.021 0.000 0.938 721 K CB -0.111 32.395 32.500 0.012 0.000 0.718 721 K HN 0.842 nan 8.250 nan 0.000 0.442 722 T N -3.289 111.285 114.554 0.032 0.000 2.925 722 T HA 0.535 4.889 4.350 0.007 0.000 0.285 722 T C 0.990 175.720 174.700 0.049 0.000 1.021 722 T CA -0.440 61.681 62.100 0.035 0.000 1.042 722 T CB 1.848 70.736 68.868 0.033 0.000 1.037 722 T HN 0.109 nan 8.240 nan 0.000 0.481 723 A N 1.704 124.547 122.820 0.039 0.000 1.940 723 A HA -0.109 4.216 4.320 0.007 0.000 0.219 723 A C 2.247 179.866 177.584 0.058 0.000 1.176 723 A CA 1.513 53.574 52.037 0.041 0.000 0.631 723 A CB -0.707 18.308 19.000 0.025 0.000 0.814 723 A HN 0.949 nan 8.150 nan 0.000 0.446 724 E N 0.420 120.656 120.200 0.060 0.000 2.072 724 E HA -0.196 4.158 4.350 0.007 0.000 0.191 724 E C 1.059 177.736 176.600 0.129 0.000 0.985 724 E CA 1.367 57.810 56.400 0.072 0.000 0.801 724 E CB -0.703 29.032 29.700 0.057 0.000 0.750 724 E HN 0.537 nan 8.360 nan 0.000 0.452 725 D N 0.934 121.429 120.400 0.159 0.000 2.117 725 D HA -0.081 4.563 4.640 0.007 0.000 0.198 725 D C 1.947 178.417 176.300 0.284 0.000 0.982 725 D CA 0.493 54.664 54.000 0.285 0.000 0.828 725 D CB -0.242 40.673 40.800 0.191 0.000 0.967 725 D HN 0.131 nan 8.370 nan 0.000 0.464 726 I N 0.581 121.260 120.570 0.182 0.000 2.394 726 I HA -0.113 4.062 4.170 0.007 0.000 0.251 726 I C 1.965 178.170 176.117 0.147 0.000 1.136 726 I CA 0.761 62.160 61.300 0.165 0.000 1.425 726 I CB -0.291 37.776 38.000 0.112 0.000 1.079 726 I HN -0.068 nan 8.210 nan 0.000 0.425 727 A N -0.786 122.108 122.820 0.123 0.000 1.933 727 A HA -0.201 4.123 4.320 0.007 0.000 0.218 727 A C 2.328 180.002 177.584 0.150 0.000 1.175 727 A CA 2.402 54.507 52.037 0.114 0.000 0.628 727 A CB -1.306 17.738 19.000 0.073 0.000 0.814 727 A HN 0.457 nan 8.150 nan 0.000 0.444 728 T N 0.204 114.841 114.554 0.140 0.000 2.777 728 T HA -0.053 4.302 4.350 0.007 0.000 0.266 728 T C 1.804 176.568 174.700 0.107 0.000 1.040 728 T CA 1.392 63.550 62.100 0.097 0.000 1.141 728 T CB -0.384 68.509 68.868 0.041 0.000 0.868 728 T HN 0.416 nan 8.240 nan 0.000 0.444 729 I N 0.863 121.502 120.570 0.114 0.000 2.163 729 I HA -0.227 3.947 4.170 0.007 0.000 0.243 729 I C 2.529 178.808 176.117 0.270 0.000 1.085 729 I CA 1.486 62.892 61.300 0.177 0.000 1.347 729 I CB -0.272 37.891 38.000 0.272 0.000 1.044 729 I HN 0.185 nan 8.210 nan 0.000 0.408 730 K N -0.145 120.382 120.400 0.212 0.000 2.147 730 K HA -0.196 4.129 4.320 0.007 0.000 0.205 730 K C 2.066 178.773 176.600 0.178 0.000 1.049 730 K CA 1.405 57.787 56.287 0.157 0.000 0.936 730 K CB -0.226 32.332 32.500 0.097 0.000 0.722 730 K HN 0.165 nan 8.250 nan 0.000 0.446 731 F N 0.295 120.294 119.950 0.082 0.000 2.146 731 F HA -0.215 4.316 4.527 0.007 0.000 0.298 731 F C 2.180 178.029 175.800 0.081 0.000 1.096 731 F CA 1.204 59.242 58.000 0.064 0.000 1.275 731 F CB -0.306 38.721 39.000 0.046 0.000 1.008 731 F HN 0.011 nan 8.300 nan 0.000 0.480 732 Y N 0.876 121.237 120.300 0.102 0.000 2.145 732 Y HA -0.261 4.293 4.550 0.007 0.000 0.286 732 Y C 2.841 178.745 175.900 0.007 0.000 1.145 732 Y CA 2.235 60.344 58.100 0.016 0.000 1.148 732 Y CB -0.507 37.960 38.460 0.011 0.000 0.981 732 Y HN -0.013 nan 8.280 nan 0.000 0.507 733 R N 0.860 121.510 120.500 0.250 0.000 2.105 733 R HA -0.234 4.110 4.340 0.007 0.000 0.239 733 R C 2.426 178.719 176.300 -0.011 0.000 1.135 733 R CA 1.975 58.193 56.100 0.196 0.000 0.967 733 R CB -0.343 30.093 30.300 0.227 0.000 0.861 733 R HN 0.350 nan 8.270 nan 0.000 0.442 734 K N -0.167 120.180 120.400 -0.089 0.000 2.152 734 K HA -0.167 4.158 4.320 0.007 0.000 0.206 734 K C 0.786 177.271 176.600 -0.190 0.000 1.048 734 K CA 2.049 58.252 56.287 -0.140 0.000 0.933 734 K CB 0.099 32.460 32.500 -0.232 0.000 0.721 734 K HN 0.208 nan 8.250 nan 0.000 0.447 735 D N -0.598 119.624 120.400 -0.296 0.000 2.324 735 D HA 0.046 4.691 4.640 0.007 0.000 0.212 735 D C 1.573 177.692 176.300 -0.301 0.000 0.984 735 D CA 0.934 54.749 54.000 -0.308 0.000 0.885 735 D CB 0.200 40.773 40.800 -0.378 0.000 0.996 735 D HN 0.299 nan 8.370 nan 0.000 0.505 736 A N 0.103 122.687 122.820 -0.392 0.000 1.975 736 A HA 0.381 4.705 4.320 0.007 0.000 0.215 736 A C 1.785 179.296 177.584 -0.122 0.000 1.170 736 A CA 1.391 53.225 52.037 -0.339 0.000 0.656 736 A CB -0.293 18.393 19.000 -0.524 0.000 0.821 736 A HN 0.251 nan 8.150 nan 0.000 0.449 737 G N -0.641 108.127 108.800 -0.053 0.000 2.149 737 G HA2 -0.190 3.775 3.960 0.007 0.000 0.235 737 G HA3 -0.190 3.775 3.960 0.007 0.000 0.235 737 G C 0.328 175.263 174.900 0.058 0.000 1.018 737 G CA 0.606 45.708 45.100 0.004 0.000 0.728 737 G HN 1.186 nan 8.290 nan 0.000 0.508 738 S N 0.374 116.157 115.700 0.138 0.000 2.681 738 S HA 0.641 5.115 4.470 0.007 0.000 0.313 738 S C 0.682 175.413 174.600 0.218 0.000 1.137 738 S CA -0.607 57.712 58.200 0.199 0.000 1.045 738 S CB -0.209 63.157 63.200 0.277 0.000 1.208 738 S HN 0.462 nan 8.310 nan 0.000 0.523 739 L N 4.489 125.774 121.223 0.104 0.000 2.334 739 L HA 0.544 4.888 4.340 0.007 0.000 0.275 739 L C 0.436 177.333 176.870 0.046 0.000 1.036 739 L CA -0.697 54.166 54.840 0.039 0.000 0.807 739 L CB 1.566 43.628 42.059 0.005 0.000 1.231 739 L HN 0.530 nan 8.230 nan 0.000 0.438 740 M N 2.536 122.145 119.600 0.015 0.000 2.162 740 M HA 0.395 4.879 4.480 0.007 0.000 0.356 740 M C 0.184 176.483 176.300 -0.001 0.000 1.303 740 M CA -0.195 55.112 55.300 0.012 0.000 1.116 740 M CB 1.047 33.646 32.600 -0.002 0.000 1.632 740 M HN 0.754 nan 8.290 nan 0.000 0.469 741 A N 6.965 129.784 122.820 -0.001 0.000 2.425 741 A HA 0.350 4.674 4.320 0.007 0.000 0.242 741 A C -2.034 175.556 177.584 0.010 0.000 1.077 741 A CA -1.253 50.783 52.037 -0.002 0.000 0.781 741 A CB -0.450 18.548 19.000 -0.003 0.000 1.020 741 A HN 0.756 nan 8.150 nan 0.000 0.494 742 P HA -0.177 nan 4.420 nan 0.000 0.215 742 P C 1.597 178.941 177.300 0.074 0.000 1.153 742 P CA 1.604 64.742 63.100 0.064 0.000 0.853 742 P CB -0.072 31.668 31.700 0.068 0.000 0.788 743 M N -0.064 119.555 119.600 0.033 0.000 2.117 743 M HA -0.140 4.345 4.480 0.007 0.000 0.262 743 M C 1.127 177.491 176.300 0.106 0.000 1.065 743 M CA 1.907 57.236 55.300 0.048 0.000 1.114 743 M CB -1.219 31.379 32.600 -0.003 0.000 1.361 743 M HN -0.262 nan 8.290 nan 0.000 0.408 744 D N 0.199 120.620 120.400 0.034 0.000 2.144 744 D HA -0.015 4.629 4.640 0.007 0.000 0.200 744 D C 2.026 178.273 176.300 -0.089 0.000 0.978 744 D CA 1.648 55.637 54.000 -0.018 0.000 0.833 744 D CB -0.413 40.362 40.800 -0.042 0.000 0.961 744 D HN 0.508 nan 8.370 nan 0.000 0.470 745 A N 0.359 123.139 122.820 -0.067 0.000 1.902 745 A HA -0.163 4.161 4.320 0.007 0.000 0.217 745 A C 2.106 179.669 177.584 -0.036 0.000 1.181 745 A CA 1.057 53.011 52.037 -0.138 0.000 0.623 745 A CB -1.021 17.981 19.000 0.003 0.000 0.818 745 A HN 0.307 nan 8.150 nan 0.000 0.443 746 F N 0.689 120.608 119.950 -0.053 0.000 2.102 746 F HA -0.151 4.381 4.527 0.008 0.000 0.298 746 F C 1.800 177.566 175.800 -0.055 0.000 1.105 746 F CA 1.869 59.861 58.000 -0.013 0.000 1.239 746 F CB -0.259 38.748 39.000 0.012 0.000 0.991 746 F HN 0.136 nan 8.300 nan 0.000 0.474 747 L N -0.569 120.624 121.223 -0.051 0.000 2.141 747 L HA -0.244 4.101 4.340 0.007 0.000 0.209 747 L C 2.538 179.259 176.870 -0.248 0.000 1.094 747 L CA 1.028 55.745 54.840 -0.205 0.000 0.763 747 L CB -0.984 41.046 42.059 -0.047 0.000 0.908 747 L HN 0.326 nan 8.230 nan 0.000 0.437 748 C N -0.440 118.690 119.300 -0.284 0.000 2.466 748 C HA -0.012 4.453 4.460 0.007 0.000 0.278 748 C C 3.149 178.054 174.990 -0.141 0.000 1.288 748 C CA 0.491 59.304 59.018 -0.342 0.000 1.722 748 C CB -0.941 26.269 27.740 -0.884 0.000 2.017 748 C HN 0.599 nan 8.230 nan 0.000 0.488 749 A N 0.707 123.474 122.820 -0.087 0.000 1.908 749 A HA -0.230 4.094 4.320 0.007 0.000 0.218 749 A C 2.315 179.851 177.584 -0.079 0.000 1.181 749 A CA 1.839 53.926 52.037 0.084 0.000 0.627 749 A CB -0.642 18.395 19.000 0.060 0.000 0.818 749 A HN 0.648 nan 8.150 nan 0.000 0.445 750 R N -0.656 119.692 120.500 -0.255 0.000 2.066 750 R HA -0.092 4.252 4.340 0.007 0.000 0.232 750 R C 2.322 178.504 176.300 -0.198 0.000 1.131 750 R CA 1.527 57.441 56.100 -0.311 0.000 0.955 750 R CB -0.755 29.209 30.300 -0.560 0.000 0.851 750 R HN 0.451 nan 8.270 nan 0.000 0.432 751 G N 0.886 109.578 108.800 -0.180 0.000 2.442 751 G HA2 -0.304 3.661 3.960 0.007 0.000 0.219 751 G HA3 -0.304 3.661 3.960 0.007 0.000 0.219 751 G C 1.438 176.369 174.900 0.051 0.000 1.141 751 G CA 0.794 45.863 45.100 -0.052 0.000 0.763 751 G HN 0.310 nan 8.290 nan 0.000 0.554 752 M N -0.543 119.083 119.600 0.043 0.000 2.394 752 M HA 0.067 4.552 4.480 0.007 0.000 0.264 752 M C 2.267 178.580 176.300 0.022 0.000 1.073 752 M CA 0.850 56.188 55.300 0.065 0.000 1.111 752 M CB 0.086 32.756 32.600 0.117 0.000 1.401 752 M HN 0.003 nan 8.290 nan 0.000 0.448 753 K N 0.156 120.552 120.400 -0.006 0.000 2.218 753 K HA -0.103 4.221 4.320 0.007 0.000 0.205 753 K C 1.602 178.204 176.600 0.004 0.000 1.046 753 K CA 1.755 58.029 56.287 -0.020 0.000 0.933 753 K CB -0.758 31.713 32.500 -0.048 0.000 0.728 753 K HN 0.504 nan 8.250 nan 0.000 0.454 754 T N -2.307 112.268 114.554 0.035 0.000 3.129 754 T HA 0.153 4.507 4.350 0.007 0.000 0.267 754 T C 1.346 176.076 174.700 0.051 0.000 1.018 754 T CA -0.338 61.791 62.100 0.049 0.000 0.903 754 T CB 0.004 68.921 68.868 0.082 0.000 1.067 754 T HN -0.032 nan 8.240 nan 0.000 0.549 755 L N 2.332 123.578 121.223 0.038 0.000 2.013 755 L HA 0.114 4.459 4.340 0.007 0.000 0.212 755 L C -0.966 175.887 176.870 -0.028 0.000 1.073 755 L CA 2.035 56.888 54.840 0.022 0.000 0.753 755 L CB -1.090 40.965 42.059 -0.007 0.000 0.890 755 L HN 0.116 nan 8.230 nan 0.000 0.432 756 P HA -0.149 nan 4.420 nan 0.000 0.215 756 P C 1.962 179.246 177.300 -0.027 0.000 1.157 756 P CA 1.251 64.305 63.100 -0.077 0.000 0.863 756 P CB -0.104 31.565 31.700 -0.052 0.000 0.787 757 I N -0.379 120.193 120.570 0.005 0.000 2.286 757 I HA -0.186 3.989 4.170 0.007 0.000 0.248 757 I C 2.175 178.307 176.117 0.026 0.000 1.115 757 I CA 1.437 62.750 61.300 0.021 0.000 1.392 757 I CB -0.574 37.438 38.000 0.020 0.000 1.065 757 I HN -0.218 nan 8.210 nan 0.000 0.418 758 R N -0.743 119.779 120.500 0.035 0.000 2.073 758 R HA -0.162 4.182 4.340 0.007 0.000 0.234 758 R C 2.160 178.550 176.300 0.151 0.000 1.134 758 R CA 1.678 57.808 56.100 0.050 0.000 0.952 758 R CB -0.418 29.953 30.300 0.118 0.000 0.850 758 R HN 0.303 nan 8.270 nan 0.000 0.433 759 M N 0.625 120.307 119.600 0.136 0.000 2.159 759 M HA -0.184 4.300 4.480 0.007 0.000 0.263 759 M C 2.192 178.661 176.300 0.282 0.000 1.063 759 M CA 1.537 56.919 55.300 0.138 0.000 1.110 759 M CB -0.965 31.443 32.600 -0.321 0.000 1.374 759 M HN 0.219 nan 8.290 nan 0.000 0.411 760 Q N 0.206 120.128 119.800 0.204 0.000 2.061 760 Q HA -0.168 4.177 4.340 0.007 0.000 0.204 760 Q C 2.049 178.146 176.000 0.162 0.000 0.984 760 Q CA 1.554 57.495 55.803 0.231 0.000 0.846 760 Q CB -0.057 28.762 28.738 0.135 0.000 0.902 760 Q HN 0.495 nan 8.270 nan 0.000 0.421 761 I N -0.130 120.493 120.570 0.088 0.000 2.252 761 I HA -0.283 3.891 4.170 0.007 0.000 0.245 761 I C 2.306 178.463 176.117 0.066 0.000 1.102 761 I CA 0.859 62.176 61.300 0.028 0.000 1.385 761 I CB -0.441 37.520 38.000 -0.065 0.000 1.064 761 I HN 0.302 nan 8.210 nan 0.000 0.414 762 H N 0.283 119.440 119.070 0.146 0.000 2.289 762 H HA -0.250 4.312 4.556 0.010 0.000 0.296 762 H C 2.243 177.686 175.328 0.191 0.000 1.091 762 H CA 2.208 58.368 56.048 0.187 0.000 1.274 762 H CB -0.447 29.457 29.762 0.236 0.000 1.364 762 H HN 0.365 nan 8.280 nan 0.000 0.490 763 M N 0.607 120.407 119.600 0.334 0.000 2.065 763 M HA -0.173 4.311 4.480 0.007 0.000 0.259 763 M C 2.094 178.493 176.300 0.165 0.000 1.069 763 M CA 1.843 57.285 55.300 0.237 0.000 1.110 763 M CB 0.114 32.797 32.600 0.138 0.000 1.328 763 M HN 0.015 nan 8.290 nan 0.000 0.405 764 E N 0.628 120.902 120.200 0.124 0.000 2.072 764 E HA -0.130 4.224 4.350 0.007 0.000 0.191 764 E C 1.710 178.347 176.600 0.062 0.000 0.985 764 E CA 1.462 57.903 56.400 0.068 0.000 0.801 764 E CB -0.713 29.017 29.700 0.050 0.000 0.750 764 E HN 0.714 nan 8.360 nan 0.000 0.452 765 N N 0.147 118.899 118.700 0.088 0.000 2.036 765 N HA -0.165 4.579 4.740 0.007 0.000 0.195 765 N C 2.012 177.602 175.510 0.133 0.000 1.037 765 N CA 1.084 54.190 53.050 0.092 0.000 0.855 765 N CB -0.313 38.230 38.487 0.095 0.000 1.033 765 N HN 0.155 nan 8.380 nan 0.000 0.423 766 G N 1.522 110.451 108.800 0.214 0.000 2.469 766 G HA2 -0.234 3.730 3.960 0.007 0.000 0.219 766 G HA3 -0.234 3.730 3.960 0.007 0.000 0.219 766 G C 1.553 176.459 174.900 0.009 0.000 1.150 766 G CA 0.606 45.881 45.100 0.292 0.000 0.763 766 G HN 0.150 nan 8.290 nan 0.000 0.561 767 L N -0.071 121.086 121.223 -0.109 0.000 2.056 767 L HA -0.025 4.319 4.340 0.007 0.000 0.207 767 L C 3.014 179.741 176.870 -0.238 0.000 1.078 767 L CA 1.193 55.808 54.840 -0.374 0.000 0.749 767 L CB -0.159 41.756 42.059 -0.240 0.000 0.901 767 L HN 0.127 nan 8.230 nan 0.000 0.433 768 K N -0.590 119.758 120.400 -0.087 0.000 2.057 768 K HA -0.107 4.217 4.320 0.007 0.000 0.206 768 K C 2.026 178.636 176.600 0.017 0.000 1.050 768 K CA 1.220 57.487 56.287 -0.034 0.000 0.935 768 K CB -0.282 32.212 32.500 -0.010 0.000 0.715 768 K HN 0.173 nan 8.250 nan 0.000 0.439 769 V N 1.555 121.504 119.914 0.059 0.000 2.427 769 V HA -0.212 3.912 4.120 0.007 0.000 0.248 769 V C 2.455 178.649 176.094 0.167 0.000 1.051 769 V CA 1.858 64.258 62.300 0.167 0.000 1.048 769 V CB -0.687 31.289 31.823 0.254 0.000 0.666 769 V HN 0.300 nan 8.190 nan 0.000 0.456 770 A N -0.019 122.767 122.820 -0.058 0.000 1.877 770 A HA -0.244 4.080 4.320 0.007 0.000 0.216 770 A C 2.314 179.808 177.584 -0.149 0.000 1.186 770 A CA 2.017 53.889 52.037 -0.274 0.000 0.620 770 A CB -0.423 18.054 19.000 -0.871 0.000 0.822 770 A HN 0.535 nan 8.150 nan 0.000 0.443 771 K N -1.572 118.742 120.400 -0.143 0.000 2.057 771 K HA -0.100 4.224 4.320 0.007 0.000 0.206 771 K C 1.842 178.445 176.600 0.005 0.000 1.050 771 K CA 1.486 57.724 56.287 -0.083 0.000 0.935 771 K CB -0.375 32.076 32.500 -0.082 0.000 0.715 771 K HN 0.539 nan 8.250 nan 0.000 0.439 772 F N 2.053 121.965 119.950 -0.063 0.000 2.095 772 F HA -0.235 4.297 4.527 0.009 0.000 0.298 772 F C 1.837 177.628 175.800 -0.015 0.000 1.104 772 F CA 1.392 59.377 58.000 -0.026 0.000 1.232 772 F CB -0.119 38.870 39.000 -0.018 0.000 0.987 772 F HN -0.104 nan 8.300 nan 0.000 0.475 773 L N 0.076 121.214 121.223 -0.141 0.000 2.141 773 L HA -0.194 4.151 4.340 0.007 0.000 0.209 773 L C 2.419 179.178 176.870 -0.185 0.000 1.094 773 L CA 1.649 56.320 54.840 -0.283 0.000 0.763 773 L CB -0.815 41.065 42.059 -0.298 0.000 0.908 773 L HN 0.250 nan 8.230 nan 0.000 0.437 774 E N 0.527 120.659 120.200 -0.114 0.000 2.204 774 E HA -0.246 4.109 4.350 0.007 0.000 0.195 774 E C 1.633 178.184 176.600 -0.081 0.000 0.990 774 E CA 1.146 57.504 56.400 -0.070 0.000 0.821 774 E CB 0.248 29.910 29.700 -0.063 0.000 0.750 774 E HN 0.577 nan 8.360 nan 0.000 0.477 775 Q N -0.975 118.749 119.800 -0.127 0.000 2.247 775 Q HA 0.115 4.460 4.340 0.007 0.000 0.204 775 Q C 0.112 176.004 176.000 -0.181 0.000 0.872 775 Q CA 0.039 55.766 55.803 -0.126 0.000 0.951 775 Q CB -0.008 28.671 28.738 -0.099 0.000 1.099 775 Q HN 0.124 nan 8.270 nan 0.000 0.501 776 H N 2.384 121.251 119.070 -0.337 0.000 2.683 776 H HA 0.020 4.580 4.556 0.007 0.000 0.339 776 H C 0.922 176.147 175.328 -0.172 0.000 1.081 776 H CA 0.431 56.277 56.048 -0.336 0.000 1.432 776 H CB 1.247 30.715 29.762 -0.489 0.000 1.462 776 H HN 0.460 nan 8.280 nan 0.000 0.557 777 E N 4.552 124.626 120.200 -0.210 0.000 2.268 777 E HA -0.168 4.186 4.350 0.007 0.000 0.195 777 E C 0.672 177.321 176.600 0.082 0.000 0.995 777 E CA 0.936 57.300 56.400 -0.060 0.000 0.836 777 E CB -0.000 29.632 29.700 -0.113 0.000 0.763 777 E HN 0.503 nan 8.360 nan 0.000 0.491 778 K N 0.133 120.707 120.400 0.289 0.000 2.525 778 K HA 0.127 4.452 4.320 0.007 0.000 0.192 778 K C 0.111 176.789 176.600 0.131 0.000 1.029 778 K CA 0.122 56.528 56.287 0.198 0.000 1.029 778 K CB 0.286 32.899 32.500 0.188 0.000 0.814 778 K HN 0.130 nan 8.250 nan 0.000 0.503 779 I N 1.189 121.828 120.570 0.115 0.000 2.382 779 I HA 0.044 4.219 4.170 0.007 0.000 0.286 779 I C 1.287 177.462 176.117 0.097 0.000 1.002 779 I CA -0.217 61.146 61.300 0.106 0.000 1.135 779 I CB 1.573 39.598 38.000 0.042 0.000 1.288 779 I HN -0.221 nan 8.210 nan 0.000 0.448 780 V N 5.931 125.915 119.914 0.118 0.000 2.307 780 V HA -0.136 3.989 4.120 0.007 0.000 0.245 780 V C 0.803 176.956 176.094 0.100 0.000 1.045 780 V CA 1.589 63.946 62.300 0.095 0.000 1.024 780 V CB -0.683 31.196 31.823 0.093 0.000 0.651 780 V HN 0.902 nan 8.190 nan 0.000 0.449 781 K N -1.429 119.055 120.400 0.139 0.000 2.575 781 K HA 0.687 5.012 4.320 0.007 0.000 0.279 781 K C -1.856 174.873 176.600 0.215 0.000 0.969 781 K CA -0.807 55.568 56.287 0.148 0.000 0.868 781 K CB 2.400 34.983 32.500 0.140 0.000 1.457 781 K HN -0.203 nan 8.250 nan 0.000 0.426 782 V N 1.212 121.244 119.914 0.197 0.000 2.487 782 V HA 0.353 4.478 4.120 0.007 0.000 0.298 782 V C -0.840 175.374 176.094 0.200 0.000 1.028 782 V CA -0.865 61.584 62.300 0.249 0.000 0.860 782 V CB 1.614 33.532 31.823 0.158 0.000 0.991 782 V HN 0.827 nan 8.190 nan 0.000 0.427 783 N N 3.695 122.524 118.700 0.215 0.000 2.801 783 N HA 0.289 5.033 4.740 0.007 0.000 0.235 783 N C -1.113 174.202 175.510 -0.325 0.000 1.069 783 N CA -0.328 52.706 53.050 -0.027 0.000 0.946 783 N CB 0.366 38.953 38.487 0.166 0.000 1.212 783 N HN 0.672 nan 8.380 nan 0.000 0.509 784 H N 3.107 121.736 119.070 -0.735 0.000 2.744 784 H HA 0.228 4.788 4.556 0.007 0.000 0.339 784 H C -2.178 172.623 175.328 -0.878 0.000 1.004 784 H CA -1.963 53.657 56.048 -0.713 0.000 1.257 784 H CB 2.344 31.656 29.762 -0.750 0.000 1.552 784 H HN 0.299 nan 8.280 nan 0.000 0.522 785 P HA -0.011 nan 4.420 nan 0.000 0.234 785 P C 1.017 178.206 177.300 -0.184 0.000 1.167 785 P CA 0.882 63.830 63.100 -0.253 0.000 0.763 785 P CB 0.091 31.760 31.700 -0.052 0.000 0.835 786 G N -0.724 107.846 108.800 -0.384 0.000 3.088 786 G HA2 0.210 4.175 3.960 0.007 0.000 0.217 786 G HA3 0.210 4.175 3.960 0.007 0.000 0.217 786 G C 0.371 174.992 174.900 -0.465 0.000 1.159 786 G CA -0.159 44.491 45.100 -0.751 0.000 0.760 786 G HN 0.191 nan 8.290 nan 0.000 0.550 787 L N 0.318 121.309 121.223 -0.387 0.000 2.312 787 L HA 0.351 4.695 4.340 0.007 0.000 0.281 787 L C 1.514 178.080 176.870 -0.507 0.000 1.070 787 L CA -0.709 53.900 54.840 -0.385 0.000 0.805 787 L CB 1.812 43.736 42.059 -0.224 0.000 1.174 787 L HN -0.001 nan 8.230 nan 0.000 0.434 788 E N 1.083 121.001 120.200 -0.470 0.000 2.160 788 E HA -0.184 4.171 4.350 0.007 0.000 0.195 788 E C 1.871 178.392 176.600 -0.131 0.000 0.991 788 E CA 1.607 57.784 56.400 -0.372 0.000 0.810 788 E CB 0.166 29.758 29.700 -0.181 0.000 0.742 788 E HN 0.698 nan 8.360 nan 0.000 0.466 789 S N -0.901 114.758 115.700 -0.069 0.000 2.561 789 S HA -0.007 4.468 4.470 0.007 0.000 0.225 789 S C 0.521 175.180 174.600 0.099 0.000 0.977 789 S CA -0.420 57.789 58.200 0.015 0.000 0.926 789 S CB -0.300 62.911 63.200 0.018 0.000 0.769 789 S HN 0.176 nan 8.310 nan 0.000 0.533 790 F N 3.493 123.412 119.950 -0.052 0.000 2.420 790 F HA 0.439 4.971 4.527 0.008 0.000 0.352 790 F C -1.662 174.174 175.800 0.060 0.000 1.108 790 F CA -2.592 55.414 58.000 0.011 0.000 1.162 790 F CB 0.969 39.978 39.000 0.014 0.000 1.118 790 F HN -0.077 nan 8.300 nan 0.000 0.510 791 P HA -0.183 nan 4.420 nan 0.000 0.216 791 P C 0.961 178.114 177.300 -0.245 0.000 1.167 791 P CA 2.091 64.945 63.100 -0.410 0.000 0.914 791 P CB 0.004 31.396 31.700 -0.514 0.000 0.793 792 G N -1.831 106.794 108.800 -0.292 0.000 3.496 792 G HA2 -0.090 3.874 3.960 0.007 0.000 0.273 792 G HA3 -0.090 3.874 3.960 0.007 0.000 0.273 792 G C 1.095 176.102 174.900 0.178 0.000 1.279 792 G CA -0.125 44.978 45.100 0.004 0.000 1.041 792 G HN 0.390 nan 8.290 nan 0.000 0.539 793 H N 0.417 119.562 119.070 0.125 0.000 2.389 793 H HA -0.084 4.476 4.556 0.007 0.000 0.299 793 H C 1.419 176.829 175.328 0.136 0.000 1.081 793 H CA 1.458 57.611 56.048 0.176 0.000 1.345 793 H CB 0.383 30.232 29.762 0.144 0.000 1.393 793 H HN 0.255 nan 8.280 nan 0.000 0.520 794 D N 0.609 120.993 120.400 -0.026 0.000 2.117 794 D HA -0.098 4.547 4.640 0.007 0.000 0.198 794 D C 2.447 178.710 176.300 -0.061 0.000 0.982 794 D CA 0.776 54.725 54.000 -0.084 0.000 0.828 794 D CB -0.159 40.640 40.800 -0.003 0.000 0.967 794 D HN 0.447 nan 8.370 nan 0.000 0.464 795 I N 0.787 121.353 120.570 -0.007 0.000 2.252 795 I HA -0.231 3.944 4.170 0.007 0.000 0.245 795 I C 2.379 178.509 176.117 0.022 0.000 1.102 795 I CA 0.892 62.199 61.300 0.010 0.000 1.385 795 I CB -0.125 37.893 38.000 0.029 0.000 1.064 795 I HN -0.069 nan 8.210 nan 0.000 0.414 796 A N 0.916 123.772 122.820 0.060 0.000 1.877 796 A HA -0.284 4.040 4.320 0.007 0.000 0.216 796 A C 2.390 180.017 177.584 0.072 0.000 1.186 796 A CA 2.084 54.197 52.037 0.126 0.000 0.620 796 A CB -0.626 18.538 19.000 0.274 0.000 0.822 796 A HN 0.399 nan 8.150 nan 0.000 0.443 797 K N -0.058 120.323 120.400 -0.031 0.000 2.103 797 K HA -0.208 4.116 4.320 0.007 0.000 0.207 797 K C 1.921 178.477 176.600 -0.072 0.000 1.048 797 K CA 1.846 58.086 56.287 -0.078 0.000 0.930 797 K CB -0.200 32.177 32.500 -0.206 0.000 0.716 797 K HN 0.473 nan 8.250 nan 0.000 0.444 798 K N 0.148 120.515 120.400 -0.054 0.000 2.062 798 K HA -0.106 4.218 4.320 0.007 0.000 0.205 798 K C 2.285 178.868 176.600 -0.028 0.000 1.051 798 K CA 1.454 57.719 56.287 -0.037 0.000 0.941 798 K CB 0.042 32.526 32.500 -0.026 0.000 0.719 798 K HN 0.250 nan 8.250 nan 0.000 0.440 799 Q N -0.526 119.265 119.800 -0.015 0.000 2.398 799 Q HA 0.138 4.482 4.340 0.007 0.000 0.204 799 Q C 0.383 176.378 176.000 -0.008 0.000 0.932 799 Q CA 0.425 56.225 55.803 -0.004 0.000 0.916 799 Q CB 0.503 29.249 28.738 0.013 0.000 1.024 799 Q HN 0.211 nan 8.270 nan 0.000 0.504 800 M N -0.930 118.648 119.600 -0.037 0.000 2.705 800 M HA 0.269 4.754 4.480 0.007 0.000 0.311 800 M C 0.421 176.638 176.300 -0.139 0.000 1.214 800 M CA -0.294 54.966 55.300 -0.067 0.000 0.920 800 M CB 1.831 34.375 32.600 -0.093 0.000 1.687 800 M HN -0.095 nan 8.290 nan 0.000 0.481 801 T N -2.702 111.784 114.554 -0.114 0.000 3.085 801 T HA 0.548 4.902 4.350 0.007 0.000 0.264 801 T C 0.395 174.862 174.700 -0.388 0.000 1.019 801 T CA 0.037 62.059 62.100 -0.130 0.000 0.910 801 T CB 0.127 69.020 68.868 0.041 0.000 1.059 801 T HN 0.937 nan 8.240 nan 0.000 0.542 802 G N -0.103 108.219 108.800 -0.797 0.000 2.428 802 G HA2 0.526 4.491 3.960 0.007 0.000 0.304 802 G HA3 0.526 4.491 3.960 0.007 0.000 0.304 802 G C -2.328 171.749 174.900 -1.371 0.000 1.303 802 G CA -1.075 43.066 45.100 -1.599 0.000 0.825 802 G HN 0.212 nan 8.290 nan 0.000 0.484 803 Y N -0.562 119.350 120.300 -0.646 0.000 2.499 803 Y HA 0.638 5.192 4.550 0.007 0.000 0.347 803 Y C 1.025 176.902 175.900 -0.038 0.000 0.987 803 Y CA -0.277 57.718 58.100 -0.174 0.000 1.044 803 Y CB 2.072 40.515 38.460 -0.027 0.000 1.245 803 Y HN 0.851 nan 8.280 nan 0.000 0.461 804 G N 0.074 108.963 108.800 0.147 0.000 2.683 804 G HA2 0.337 4.301 3.960 0.007 0.000 0.260 804 G HA3 0.337 4.301 3.960 0.007 0.000 0.260 804 G C 0.252 175.215 174.900 0.104 0.000 1.238 804 G CA -0.161 44.914 45.100 -0.040 0.000 0.934 804 G HN 0.732 nan 8.290 nan 0.000 0.534 805 S N -1.806 114.005 115.700 0.185 0.000 2.754 805 S HA 0.292 4.766 4.470 0.007 0.000 0.247 805 S C 0.216 175.028 174.600 0.352 0.000 1.031 805 S CA -0.386 58.026 58.200 0.353 0.000 1.014 805 S CB 0.390 63.842 63.200 0.420 0.000 0.918 805 S HN 0.419 nan 8.310 nan 0.000 0.519 806 T N 3.482 118.131 114.554 0.158 0.000 2.771 806 T HA 0.723 5.077 4.350 0.007 0.000 0.281 806 T C -0.729 174.054 174.700 0.138 0.000 0.982 806 T CA -0.475 61.596 62.100 -0.049 0.000 0.978 806 T CB 0.486 69.037 68.868 -0.528 0.000 0.930 806 T HN 0.504 nan 8.240 nan 0.000 0.447 807 F N 1.288 121.244 119.950 0.010 0.000 2.779 807 F HA 0.817 5.348 4.527 0.006 0.000 0.316 807 F C -2.283 173.587 175.800 0.116 0.000 1.164 807 F CA -1.782 56.242 58.000 0.039 0.000 0.924 807 F CB 0.786 39.766 39.000 -0.034 0.000 1.348 807 F HN 0.368 nan 8.300 nan 0.000 0.467 808 L N 2.495 123.867 121.223 0.248 0.000 2.334 808 L HA 0.820 5.164 4.340 0.007 0.000 0.276 808 L C -1.060 175.982 176.870 0.288 0.000 1.014 808 L CA -0.971 53.928 54.840 0.099 0.000 0.815 808 L CB 1.594 43.697 42.059 0.074 0.000 1.268 808 L HN 0.697 nan 8.230 nan 0.000 0.428 809 F N 0.612 120.619 119.950 0.095 0.000 2.613 809 F HA 0.679 5.211 4.527 0.007 0.000 0.314 809 F C -0.665 175.185 175.800 0.083 0.000 1.075 809 F CA -0.966 57.108 58.000 0.123 0.000 0.945 809 F CB 1.315 40.405 39.000 0.150 0.000 1.310 809 F HN 0.522 nan 8.300 nan 0.000 0.467 810 E N 2.976 123.330 120.200 0.256 0.000 2.133 810 E HA 0.370 4.724 4.350 0.007 0.000 0.274 810 E C -0.883 175.840 176.600 0.204 0.000 0.930 810 E CA -0.893 55.594 56.400 0.145 0.000 0.770 810 E CB 0.985 30.759 29.700 0.124 0.000 1.104 810 E HN 0.570 nan 8.360 nan 0.000 0.403 811 M N 3.084 122.773 119.600 0.149 0.000 2.371 811 M HA 0.235 4.719 4.480 0.007 0.000 0.301 811 M C 0.924 177.295 176.300 0.117 0.000 1.173 811 M CA -0.105 55.288 55.300 0.155 0.000 1.020 811 M CB 0.814 33.497 32.600 0.138 0.000 1.490 811 M HN 0.477 nan 8.290 nan 0.000 0.485 812 K N 0.311 120.773 120.400 0.103 0.000 2.217 812 K HA -0.031 4.293 4.320 0.007 0.000 0.202 812 K C 0.475 177.127 176.600 0.086 0.000 1.051 812 K CA 0.773 57.111 56.287 0.085 0.000 0.952 812 K CB 0.213 32.756 32.500 0.071 0.000 0.736 812 K HN 0.800 nan 8.250 nan 0.000 0.453 813 S N -2.221 113.538 115.700 0.099 0.000 2.625 813 S HA 0.186 4.660 4.470 0.007 0.000 0.271 813 S C 0.277 174.981 174.600 0.173 0.000 1.161 813 S CA -1.007 57.268 58.200 0.124 0.000 0.820 813 S CB 0.321 63.580 63.200 0.099 0.000 1.137 813 S HN 0.122 nan 8.310 nan 0.000 0.470 814 F N 1.251 121.226 119.950 0.042 0.000 2.126 814 F HA -0.053 4.479 4.527 0.007 0.000 0.299 814 F C 2.383 178.188 175.800 0.009 0.000 1.096 814 F CA 2.210 60.231 58.000 0.034 0.000 1.255 814 F CB -0.044 38.971 39.000 0.025 0.000 0.997 814 F HN 0.814 nan 8.300 nan 0.000 0.479 815 E N 0.859 121.006 120.200 -0.089 0.000 2.077 815 E HA -0.177 4.178 4.350 0.007 0.000 0.193 815 E C 2.111 178.632 176.600 -0.132 0.000 0.989 815 E CA 1.441 57.729 56.400 -0.187 0.000 0.800 815 E CB -0.504 29.163 29.700 -0.054 0.000 0.746 815 E HN 0.450 nan 8.360 nan 0.000 0.452 816 A N 0.597 123.393 122.820 -0.040 0.000 1.873 816 A HA 0.004 4.328 4.320 0.007 0.000 0.215 816 A C 2.429 180.012 177.584 -0.001 0.000 1.186 816 A CA 1.977 54.012 52.037 -0.003 0.000 0.616 816 A CB -0.997 18.027 19.000 0.040 0.000 0.823 816 A HN 0.340 nan 8.150 nan 0.000 0.442 817 A N 0.424 123.247 122.820 0.005 0.000 1.883 817 A HA -0.241 4.083 4.320 0.007 0.000 0.217 817 A C 2.157 179.700 177.584 -0.068 0.000 1.186 817 A CA 2.307 54.355 52.037 0.019 0.000 0.624 817 A CB -0.560 18.503 19.000 0.105 0.000 0.822 817 A HN 0.638 nan 8.150 nan 0.000 0.444 818 K N -0.260 119.992 120.400 -0.248 0.000 2.057 818 K HA -0.192 4.132 4.320 0.007 0.000 0.207 818 K C 2.109 178.641 176.600 -0.114 0.000 1.049 818 K CA 1.853 57.960 56.287 -0.300 0.000 0.931 818 K CB -0.243 31.900 32.500 -0.595 0.000 0.714 818 K HN 0.386 nan 8.250 nan 0.000 0.440 819 K N 0.393 120.761 120.400 -0.053 0.000 2.063 819 K HA -0.160 4.165 4.320 0.007 0.000 0.208 819 K C 2.213 178.922 176.600 0.182 0.000 1.048 819 K CA 1.346 57.691 56.287 0.095 0.000 0.928 819 K CB -0.176 32.338 32.500 0.023 0.000 0.713 819 K HN 0.170 nan 8.250 nan 0.000 0.442 820 L N 0.913 122.190 121.223 0.091 0.000 1.994 820 L HA -0.143 4.201 4.340 0.007 0.000 0.208 820 L C 2.049 178.980 176.870 0.102 0.000 1.071 820 L CA 1.773 56.678 54.840 0.108 0.000 0.745 820 L CB -0.315 41.817 42.059 0.121 0.000 0.892 820 L HN 0.223 nan 8.230 nan 0.000 0.431 821 M N -1.017 118.617 119.600 0.056 0.000 2.279 821 M HA -0.158 4.326 4.480 0.007 0.000 0.264 821 M C 1.418 177.710 176.300 -0.013 0.000 1.062 821 M CA 1.488 56.804 55.300 0.028 0.000 1.099 821 M CB -0.121 32.481 32.600 0.003 0.000 1.394 821 M HN 0.332 nan 8.290 nan 0.000 0.426 822 E N -1.695 118.475 120.200 -0.050 0.000 2.481 822 E HA 0.011 4.365 4.350 0.007 0.000 0.198 822 E C 0.011 176.364 176.600 -0.412 0.000 1.027 822 E CA 0.201 56.477 56.400 -0.205 0.000 0.900 822 E CB 0.342 29.883 29.700 -0.267 0.000 0.993 822 E HN 0.583 nan 8.360 nan 0.000 0.482 823 H N -0.543 118.523 119.070 -0.008 0.000 2.649 823 H HA 0.259 4.819 4.556 0.007 0.000 0.258 823 H C -0.444 174.887 175.328 0.005 0.000 1.165 823 H CA -0.208 55.838 56.048 -0.002 0.000 1.006 823 H CB 0.514 30.274 29.762 -0.003 0.000 1.743 823 H HN -0.085 nan 8.280 nan 0.000 0.609 824 L N 1.203 122.468 121.223 0.070 0.000 2.326 824 L HA 0.242 4.587 4.340 0.007 0.000 0.278 824 L C 0.902 177.789 176.870 0.028 0.000 1.092 824 L CA -0.363 54.508 54.840 0.052 0.000 0.810 824 L CB 1.257 43.343 42.059 0.045 0.000 1.153 824 L HN 0.179 nan 8.230 nan 0.000 0.439 825 K N 1.944 122.360 120.400 0.027 0.000 2.335 825 K HA 0.115 4.439 4.320 0.007 0.000 0.195 825 K C 1.273 177.879 176.600 0.009 0.000 1.058 825 K CA 0.511 56.808 56.287 0.016 0.000 0.988 825 K CB 0.612 33.123 32.500 0.018 0.000 0.880 825 K HN 0.440 nan 8.250 nan 0.000 0.513 826 V N 1.273 121.193 119.914 0.010 0.000 2.599 826 V HA -0.009 4.115 4.120 0.007 0.000 0.237 826 V C 1.132 177.231 176.094 0.008 0.000 1.081 826 V CA 0.236 62.540 62.300 0.006 0.000 1.107 826 V CB 0.016 31.840 31.823 0.002 0.000 0.808 826 V HN 0.137 nan 8.190 nan 0.000 0.486 827 C N 2.094 121.402 119.300 0.014 0.000 2.634 827 C HA 0.318 4.782 4.460 0.007 0.000 0.417 827 C C 0.890 175.885 174.990 0.010 0.000 1.334 827 C CA -0.067 58.961 59.018 0.016 0.000 1.829 827 C CB -0.973 26.784 27.740 0.029 0.000 2.665 827 C HN 0.475 nan 8.230 nan 0.000 0.614 828 T N 3.993 118.550 114.554 0.005 0.000 2.771 828 T HA 0.332 4.686 4.350 0.007 0.000 0.281 828 T C -0.176 174.524 174.700 0.001 0.000 0.982 828 T CA -0.349 61.751 62.100 -0.000 0.000 0.978 828 T CB 0.939 69.805 68.868 -0.003 0.000 0.930 828 T HN 0.496 nan 8.240 nan 0.000 0.447 829 L N 4.395 125.618 121.223 -0.001 0.000 2.485 829 L HA 0.570 4.915 4.340 0.007 0.000 0.279 829 L C -0.042 176.831 176.870 0.006 0.000 1.124 829 L CA 0.336 55.178 54.840 0.003 0.000 0.888 829 L CB -1.414 40.641 42.059 -0.006 0.000 1.217 829 L HN 0.860 nan 8.230 nan 0.000 0.464 830 A N 4.028 126.854 122.820 0.011 0.000 2.599 830 A HA 0.602 4.927 4.320 0.007 0.000 0.294 830 A C -0.711 176.883 177.584 0.017 0.000 1.055 830 A CA -0.231 51.813 52.037 0.011 0.000 0.683 830 A CB 0.686 19.687 19.000 0.001 0.000 1.278 830 A HN 0.971 nan 8.150 nan 0.000 0.412 831 V N -0.073 119.857 119.914 0.026 0.000 3.385 831 V HA 0.863 4.988 4.120 0.007 0.000 0.301 831 V C 0.562 176.658 176.094 0.004 0.000 1.082 831 V CA 0.629 62.950 62.300 0.035 0.000 1.085 831 V CB 0.849 32.711 31.823 0.064 0.000 1.152 831 V HN 2.901 nan 8.190 nan 0.000 0.465 832 S N 0.585 116.283 115.700 -0.004 0.000 4.096 832 S HA 0.049 4.524 4.470 0.007 0.000 0.650 832 S C -1.031 173.510 174.600 -0.097 0.000 1.154 832 S CA 0.489 58.656 58.200 -0.055 0.000 1.313 832 S CB -1.226 61.937 63.200 -0.062 0.000 0.336 832 S HN 2.615 nan 8.310 nan 0.000 1.523 833 L N -1.376 119.741 121.223 -0.176 0.000 2.892 833 L HA 0.846 5.191 4.340 0.007 0.000 0.269 833 L C 0.962 177.537 176.870 -0.491 0.000 1.058 833 L CA 0.001 54.661 54.840 -0.299 0.000 0.923 833 L CB 0.757 42.609 42.059 -0.345 0.000 1.518 833 L HN 2.289 nan 8.230 nan 0.000 0.402 834 G N -0.661 107.654 108.800 -0.809 0.000 2.153 834 G HA2 -0.211 3.753 3.960 0.007 0.000 0.252 834 G HA3 -0.211 3.753 3.960 0.007 0.000 0.252 834 G C 0.279 174.785 174.900 -0.657 0.000 0.994 834 G CA 0.206 44.435 45.100 -1.452 0.000 0.698 834 G HN 0.825 nan 8.290 nan 0.000 0.521 835 C N -0.554 118.550 119.300 -0.327 0.000 2.480 835 C HA 0.472 4.937 4.460 0.007 0.000 0.358 835 C C 2.560 177.551 174.990 0.002 0.000 1.309 835 C CA -0.090 58.844 59.018 -0.140 0.000 2.465 835 C CB 1.096 28.775 27.740 -0.101 0.000 2.379 835 C HN 0.884 nan 8.230 nan 0.000 0.642 836 V N -0.091 119.789 119.914 -0.057 0.000 2.626 836 V HA -0.041 4.083 4.120 0.007 0.000 0.252 836 V C 0.753 176.840 176.094 -0.012 0.000 1.067 836 V CA 1.726 63.993 62.300 -0.055 0.000 1.081 836 V CB -0.984 30.724 31.823 -0.193 0.000 0.686 836 V HN 0.934 nan 8.190 nan 0.000 0.468 837 D N 0.032 120.425 120.400 -0.011 0.000 2.268 837 D HA 0.198 4.842 4.640 0.007 0.000 0.249 837 D C -0.406 175.903 176.300 0.015 0.000 1.008 837 D CA -0.419 53.581 54.000 0.000 0.000 0.939 837 D CB 1.512 42.307 40.800 -0.008 0.000 1.170 837 D HN 0.154 nan 8.370 nan 0.000 0.468 838 T N 1.385 115.952 114.554 0.021 0.000 2.834 838 T HA 0.272 4.626 4.350 0.007 0.000 0.298 838 T C -0.019 174.683 174.700 0.002 0.000 0.966 838 T CA -0.332 61.782 62.100 0.024 0.000 1.141 838 T CB 0.199 69.087 68.868 0.033 0.000 0.905 838 T HN 0.175 nan 8.240 nan 0.000 0.535 839 L N 3.527 124.742 121.223 -0.014 0.000 2.333 839 L HA 0.723 5.067 4.340 0.007 0.000 0.269 839 L C -0.258 176.600 176.870 -0.021 0.000 1.010 839 L CA -0.815 54.011 54.840 -0.023 0.000 0.818 839 L CB 1.745 43.775 42.059 -0.047 0.000 1.306 839 L HN 0.646 nan 8.230 nan 0.000 0.430 840 I N 1.250 121.816 120.570 -0.007 0.000 2.752 840 I HA 0.489 4.664 4.170 0.007 0.000 0.295 840 I C -1.375 174.749 176.117 0.011 0.000 1.219 840 I CA -0.151 61.149 61.300 -0.001 0.000 1.030 840 I CB 1.979 39.995 38.000 0.028 0.000 1.259 840 I HN 0.686 nan 8.210 nan 0.000 0.423 841 E N 4.690 124.897 120.200 0.011 0.000 2.412 841 E HA 0.252 4.607 4.350 0.007 0.000 0.279 841 E C -1.927 174.719 176.600 0.076 0.000 0.984 841 E CA -0.689 55.741 56.400 0.050 0.000 0.788 841 E CB 2.035 31.765 29.700 0.050 0.000 1.277 841 E HN 0.729 nan 8.360 nan 0.000 0.455 842 H N 4.055 123.135 119.070 0.017 0.000 2.691 842 H HA 0.360 4.920 4.556 0.007 0.000 0.281 842 H C -2.097 173.261 175.328 0.050 0.000 1.121 842 H CA -2.008 54.055 56.048 0.026 0.000 1.254 842 H CB 1.444 31.250 29.762 0.073 0.000 1.390 842 H HN 0.262 nan 8.280 nan 0.000 0.491 843 P HA -0.205 nan 4.420 nan 0.000 0.215 843 P C 1.342 178.581 177.300 -0.100 0.000 1.153 843 P CA 1.975 65.039 63.100 -0.060 0.000 0.853 843 P CB 0.154 31.773 31.700 -0.135 0.000 0.788 844 A N 0.074 122.683 122.820 -0.352 0.000 1.948 844 A HA -0.208 4.116 4.320 0.007 0.000 0.220 844 A C 2.199 179.773 177.584 -0.017 0.000 1.177 844 A CA 2.627 54.541 52.037 -0.205 0.000 0.636 844 A CB -1.426 17.413 19.000 -0.269 0.000 0.815 844 A HN 0.391 nan 8.150 nan 0.000 0.449 845 S N -2.930 112.851 115.700 0.136 0.000 2.559 845 S HA 0.458 4.932 4.470 0.007 0.000 0.226 845 S C 1.105 175.793 174.600 0.147 0.000 1.000 845 S CA 0.300 58.619 58.200 0.198 0.000 0.948 845 S CB 0.006 63.386 63.200 0.300 0.000 0.870 845 S HN 0.458 nan 8.310 nan 0.000 0.497 846 M N 1.218 120.898 119.600 0.132 0.000 3.114 846 M HA 0.190 4.674 4.480 0.007 0.000 0.152 846 M C 2.284 178.632 176.300 0.080 0.000 1.756 846 M CA 0.856 56.220 55.300 0.106 0.000 1.654 846 M CB -0.652 32.023 32.600 0.126 0.000 0.853 846 M HN 0.250 nan 8.290 nan 0.000 0.596 847 T N -1.589 113.040 114.554 0.124 0.000 2.849 847 T HA -0.150 4.204 4.350 0.007 0.000 0.270 847 T C 0.871 175.462 174.700 -0.181 0.000 1.066 847 T CA 1.675 63.820 62.100 0.076 0.000 1.130 847 T CB -0.548 68.466 68.868 0.244 0.000 0.864 847 T HN 0.434 nan 8.240 nan 0.000 0.481 848 H N -0.309 118.742 119.070 -0.031 0.000 2.512 848 H HA 0.740 5.301 4.556 0.007 0.000 0.276 848 H C 1.863 177.150 175.328 -0.068 0.000 1.126 848 H CA -0.114 55.891 56.048 -0.073 0.000 1.060 848 H CB 0.054 29.778 29.762 -0.064 0.000 1.646 848 H HN 0.430 nan 8.280 nan 0.000 0.571 849 A N 0.835 123.666 122.820 0.020 0.000 1.933 849 A HA -0.040 4.284 4.320 0.007 0.000 0.218 849 A C 2.305 179.872 177.584 -0.027 0.000 1.175 849 A CA 1.573 53.613 52.037 0.005 0.000 0.628 849 A CB -0.556 18.452 19.000 0.014 0.000 0.814 849 A HN 0.444 nan 8.150 nan 0.000 0.444 850 A N -0.374 122.410 122.820 -0.061 0.000 2.169 850 A HA 0.335 4.659 4.320 0.007 0.000 0.212 850 A C 1.222 178.756 177.584 -0.083 0.000 1.153 850 A CA 0.707 52.696 52.037 -0.081 0.000 0.756 850 A CB -0.951 17.984 19.000 -0.108 0.000 0.813 850 A HN 1.101 nan 8.150 nan 0.000 0.471 851 V N 0.431 120.304 119.914 -0.069 0.000 2.585 851 V HA 0.340 4.465 4.120 0.007 0.000 0.296 851 V C -2.718 173.354 176.094 -0.038 0.000 1.035 851 V CA -2.085 60.183 62.300 -0.053 0.000 1.084 851 V CB 0.389 32.196 31.823 -0.026 0.000 0.953 851 V HN 0.218 nan 8.190 nan 0.000 0.483 852 P HA 0.091 nan 4.420 nan 0.000 0.264 852 P C 0.816 178.101 177.300 -0.025 0.000 1.183 852 P CA 0.097 63.176 63.100 -0.035 0.000 0.763 852 P CB 0.478 32.157 31.700 -0.034 0.000 0.807 853 E N 2.737 122.921 120.200 -0.026 0.000 2.110 853 E HA -0.362 3.992 4.350 0.007 0.000 0.225 853 E C 1.572 178.161 176.600 -0.018 0.000 1.063 853 E CA 1.894 58.281 56.400 -0.023 0.000 0.906 853 E CB -1.073 28.613 29.700 -0.023 0.000 0.795 853 E HN 0.543 nan 8.360 nan 0.000 0.479 854 N N 0.421 119.111 118.700 -0.016 0.000 1.970 854 N HA -0.263 4.481 4.740 0.007 0.000 0.150 854 N C 1.812 177.318 175.510 -0.007 0.000 0.677 854 N CA 2.826 55.870 53.050 -0.012 0.000 0.844 854 N CB -0.610 37.869 38.487 -0.013 0.000 0.892 854 N HN 0.205 nan 8.380 nan 0.000 1.171 855 I N -0.531 120.035 120.570 -0.006 0.000 2.439 855 I HA -0.159 4.015 4.170 0.007 0.000 0.251 855 I C 2.397 178.514 176.117 0.001 0.000 1.139 855 I CA 0.631 61.932 61.300 0.002 0.000 1.438 855 I CB -0.201 37.801 38.000 0.004 0.000 1.085 855 I HN 0.347 nan 8.210 nan 0.000 0.427 856 M N 0.052 119.649 119.600 -0.006 0.000 2.175 856 M HA -0.196 4.288 4.480 0.007 0.000 0.264 856 M C 2.542 178.831 176.300 -0.018 0.000 1.063 856 M CA 1.497 56.789 55.300 -0.013 0.000 1.119 856 M CB -0.317 32.271 32.600 -0.019 0.000 1.377 856 M HN 0.177 nan 8.290 nan 0.000 0.415 857 R N 0.601 121.093 120.500 -0.014 0.000 2.080 857 R HA -0.226 4.118 4.340 0.007 0.000 0.236 857 R C 1.917 178.213 176.300 -0.007 0.000 1.137 857 R CA 1.905 57.998 56.100 -0.012 0.000 0.943 857 R CB -0.279 30.015 30.300 -0.009 0.000 0.846 857 R HN 0.090 nan 8.270 nan 0.000 0.431 858 K N 0.696 121.095 120.400 -0.002 0.000 2.283 858 K HA -0.099 4.225 4.320 0.007 0.000 0.202 858 K C 1.989 178.592 176.600 0.005 0.000 1.048 858 K CA 1.316 57.606 56.287 0.004 0.000 0.948 858 K CB 0.115 32.621 32.500 0.010 0.000 0.742 858 K HN 0.353 nan 8.250 nan 0.000 0.458 859 Q N -1.428 118.371 119.800 -0.002 0.000 2.389 859 Q HA 0.118 4.463 4.340 0.007 0.000 0.204 859 Q C 0.584 176.574 176.000 -0.017 0.000 0.944 859 Q CA 0.561 56.360 55.803 -0.008 0.000 0.908 859 Q CB 0.513 29.238 28.738 -0.021 0.000 1.002 859 Q HN 0.429 nan 8.270 nan 0.000 0.493 860 G N 1.786 110.576 108.800 -0.016 0.000 2.225 860 G HA2 -0.264 3.701 3.960 0.007 0.000 0.264 860 G HA3 -0.264 3.701 3.960 0.007 0.000 0.264 860 G C -0.127 174.753 174.900 -0.034 0.000 1.060 860 G CA -0.032 45.059 45.100 -0.015 0.000 0.833 860 G HN 0.277 nan 8.290 nan 0.000 0.498 861 I N 1.370 121.905 120.570 -0.058 0.000 2.359 861 I HA 0.615 4.789 4.170 0.007 0.000 0.294 861 I C 0.778 176.847 176.117 -0.079 0.000 0.987 861 I CA 0.028 61.272 61.300 -0.093 0.000 1.225 861 I CB 1.793 39.710 38.000 -0.138 0.000 1.366 861 I HN 0.341 nan 8.210 nan 0.000 0.466 862 T N 2.029 116.531 114.554 -0.085 0.000 2.864 862 T HA 0.416 4.770 4.350 0.007 0.000 0.299 862 T C -2.444 172.215 174.700 -0.068 0.000 1.166 862 T CA -1.866 60.198 62.100 -0.061 0.000 1.007 862 T CB 1.888 70.743 68.868 -0.022 0.000 1.219 862 T HN 0.171 nan 8.240 nan 0.000 0.506 863 P HA 0.058 nan 4.420 nan 0.000 0.229 863 P C 0.559 178.047 177.300 0.314 0.000 1.150 863 P CA 0.767 63.917 63.100 0.084 0.000 0.765 863 P CB 0.014 31.629 31.700 -0.141 0.000 0.783 864 E N -1.315 118.975 120.200 0.151 0.000 2.472 864 E HA 0.108 4.463 4.350 0.007 0.000 0.196 864 E C 0.358 176.995 176.600 0.062 0.000 1.033 864 E CA 0.021 56.514 56.400 0.155 0.000 0.886 864 E CB -0.138 29.629 29.700 0.111 0.000 0.944 864 E HN 0.257 nan 8.360 nan 0.000 0.492 865 L N 1.022 122.227 121.223 -0.028 0.000 2.326 865 L HA 0.356 4.700 4.340 0.007 0.000 0.278 865 L C -0.361 176.376 176.870 -0.222 0.000 1.092 865 L CA -0.731 54.025 54.840 -0.140 0.000 0.810 865 L CB 1.075 43.050 42.059 -0.140 0.000 1.153 865 L HN -0.164 nan 8.230 nan 0.000 0.439 866 V N 3.610 123.254 119.914 -0.450 0.000 2.588 866 V HA 0.440 4.565 4.120 0.007 0.000 0.304 866 V C -0.178 175.547 176.094 -0.615 0.000 1.042 866 V CA -0.685 61.299 62.300 -0.528 0.000 0.877 866 V CB 2.165 33.570 31.823 -0.697 0.000 0.996 866 V HN 0.692 nan 8.190 nan 0.000 0.425 867 R N 4.119 124.436 120.500 -0.304 0.000 2.338 867 R HA 0.672 5.016 4.340 0.007 0.000 0.317 867 R C -1.235 174.960 176.300 -0.175 0.000 0.968 867 R CA -0.485 55.488 56.100 -0.212 0.000 0.849 867 R CB 1.433 31.688 30.300 -0.075 0.000 1.128 867 R HN 0.772 nan 8.270 nan 0.000 0.448 868 I N 2.064 122.486 120.570 -0.246 0.000 2.493 868 I HA 0.254 4.428 4.170 0.007 0.000 0.298 868 I C -0.877 175.081 176.117 -0.264 0.000 0.998 868 I CA -0.325 60.852 61.300 -0.205 0.000 1.137 868 I CB 2.121 40.039 38.000 -0.137 0.000 1.310 868 I HN 0.520 nan 8.210 nan 0.000 0.445 869 S N 6.348 121.969 115.700 -0.132 0.000 2.601 869 S HA 0.449 4.923 4.470 0.007 0.000 0.312 869 S C -0.806 173.802 174.600 0.013 0.000 1.107 869 S CA -0.548 57.596 58.200 -0.092 0.000 1.129 869 S CB 0.547 63.656 63.200 -0.152 0.000 0.982 869 S HN 0.388 nan 8.310 nan 0.000 0.469 870 V N 5.281 125.272 119.914 0.129 0.000 2.488 870 V HA 0.498 4.622 4.120 0.007 0.000 0.277 870 V C 1.389 177.657 176.094 0.290 0.000 1.046 870 V CA -0.013 62.407 62.300 0.198 0.000 0.986 870 V CB 0.933 32.925 31.823 0.281 0.000 0.989 870 V HN 0.877 nan 8.190 nan 0.000 0.475 871 G N 3.594 112.508 108.800 0.190 0.000 2.510 871 G HA2 0.452 4.417 3.960 0.007 0.000 0.280 871 G HA3 0.452 4.417 3.960 0.007 0.000 0.280 871 G C 0.597 175.495 174.900 -0.003 0.000 1.386 871 G CA -0.436 44.770 45.100 0.178 0.000 1.047 871 G HN 0.918 nan 8.290 nan 0.000 0.527 872 I N -2.031 118.448 120.570 -0.152 0.000 3.861 872 I HA 0.357 4.531 4.170 0.007 0.000 0.329 872 I C -0.044 176.021 176.117 -0.085 0.000 1.321 872 I CA -0.332 60.848 61.300 -0.200 0.000 1.126 872 I CB -0.214 37.607 38.000 -0.298 0.000 1.018 872 I HN 0.123 nan 8.210 nan 0.000 0.407 873 E N 2.240 122.414 120.200 -0.043 0.000 2.442 873 E HA -0.001 4.354 4.350 0.007 0.000 0.260 873 E C 0.327 176.913 176.600 -0.023 0.000 1.148 873 E CA -0.154 56.231 56.400 -0.026 0.000 0.976 873 E CB 0.154 29.846 29.700 -0.013 0.000 0.967 873 E HN 0.251 nan 8.360 nan 0.000 0.454 874 N N 1.115 119.802 118.700 -0.021 0.000 2.411 874 N HA -0.092 4.653 4.740 0.007 0.000 0.265 874 N C 0.743 176.239 175.510 -0.024 0.000 1.266 874 N CA 0.036 53.073 53.050 -0.021 0.000 0.889 874 N CB 0.790 39.264 38.487 -0.022 0.000 1.069 874 N HN 0.394 nan 8.380 nan 0.000 0.476 875 V N 1.762 121.663 119.914 -0.021 0.000 2.380 875 V HA -0.253 3.871 4.120 0.007 0.000 0.251 875 V C 1.574 177.632 176.094 -0.061 0.000 1.063 875 V CA 1.822 64.106 62.300 -0.027 0.000 1.055 875 V CB -0.472 31.338 31.823 -0.023 0.000 0.657 875 V HN 0.546 nan 8.190 nan 0.000 0.455 876 D N 0.555 120.917 120.400 -0.063 0.000 2.149 876 D HA -0.174 4.470 4.640 0.007 0.000 0.198 876 D C 1.917 178.164 176.300 -0.089 0.000 0.990 876 D CA 1.751 55.698 54.000 -0.087 0.000 0.839 876 D CB -0.346 40.416 40.800 -0.063 0.000 0.948 876 D HN 0.517 nan 8.370 nan 0.000 0.460 877 D N 0.267 120.632 120.400 -0.059 0.000 2.178 877 D HA -0.044 4.600 4.640 0.007 0.000 0.202 877 D C 2.279 178.548 176.300 -0.052 0.000 0.974 877 D CA 0.339 54.310 54.000 -0.048 0.000 0.841 877 D CB 0.065 40.847 40.800 -0.029 0.000 0.953 877 D HN 0.310 nan 8.370 nan 0.000 0.478 878 I N 0.424 120.962 120.570 -0.053 0.000 2.406 878 I HA -0.131 4.043 4.170 0.007 0.000 0.249 878 I C 2.339 178.403 176.117 -0.088 0.000 1.122 878 I CA 0.442 61.718 61.300 -0.041 0.000 1.431 878 I CB 0.056 38.053 38.000 -0.006 0.000 1.087 878 I HN -0.114 nan 8.210 nan 0.000 0.424 879 I N 0.811 121.276 120.570 -0.176 0.000 2.252 879 I HA -0.262 3.913 4.170 0.007 0.000 0.245 879 I C 2.770 178.687 176.117 -0.334 0.000 1.102 879 I CA 1.300 62.363 61.300 -0.395 0.000 1.385 879 I CB -0.423 37.216 38.000 -0.602 0.000 1.064 879 I HN 0.163 nan 8.210 nan 0.000 0.414 880 A N 0.276 122.974 122.820 -0.203 0.000 1.902 880 A HA -0.297 4.028 4.320 0.007 0.000 0.217 880 A C 2.005 179.556 177.584 -0.054 0.000 1.181 880 A CA 2.316 54.285 52.037 -0.115 0.000 0.623 880 A CB -0.681 18.274 19.000 -0.076 0.000 0.818 880 A HN 0.414 nan 8.150 nan 0.000 0.443 881 D N -0.141 120.233 120.400 -0.043 0.000 2.084 881 D HA -0.120 4.525 4.640 0.007 0.000 0.194 881 D C 1.913 178.222 176.300 0.015 0.000 0.990 881 D CA 1.320 55.317 54.000 -0.005 0.000 0.826 881 D CB -0.249 40.550 40.800 -0.000 0.000 0.971 881 D HN 0.403 nan 8.370 nan 0.000 0.453 882 L N 0.301 121.529 121.223 0.009 0.000 1.989 882 L HA -0.195 4.150 4.340 0.007 0.000 0.211 882 L C 2.661 179.585 176.870 0.091 0.000 1.071 882 L CA 1.466 56.338 54.840 0.053 0.000 0.749 882 L CB -0.567 41.541 42.059 0.082 0.000 0.890 882 L HN 0.086 nan 8.230 nan 0.000 0.431 883 K N -0.176 120.295 120.400 0.118 0.000 2.074 883 K HA -0.286 4.038 4.320 0.007 0.000 0.209 883 K C 2.254 178.934 176.600 0.133 0.000 1.048 883 K CA 1.822 58.241 56.287 0.220 0.000 0.926 883 K CB -0.181 32.426 32.500 0.179 0.000 0.713 883 K HN 0.269 nan 8.250 nan 0.000 0.444 884 Q N 0.613 120.455 119.800 0.071 0.000 2.124 884 Q HA -0.139 4.206 4.340 0.007 0.000 0.202 884 Q C 1.719 177.748 176.000 0.047 0.000 0.977 884 Q CA 1.800 57.634 55.803 0.052 0.000 0.850 884 Q CB -0.145 28.613 28.738 0.033 0.000 0.901 884 Q HN 0.399 nan 8.270 nan 0.000 0.429 885 A N 0.889 123.740 122.820 0.052 0.000 1.929 885 A HA -0.012 4.312 4.320 0.007 0.000 0.216 885 A C 2.166 179.766 177.584 0.025 0.000 1.176 885 A CA 0.783 52.849 52.037 0.048 0.000 0.628 885 A CB -0.521 18.525 19.000 0.078 0.000 0.816 885 A HN 0.402 nan 8.150 nan 0.000 0.444 886 L N -0.472 120.766 121.223 0.026 0.000 2.622 886 L HA -0.050 4.294 4.340 0.007 0.000 0.233 886 L C 1.653 178.573 176.870 0.084 0.000 1.156 886 L CA 0.688 55.536 54.840 0.014 0.000 0.866 886 L CB -0.251 41.712 42.059 -0.159 0.000 0.980 886 L HN 0.445 nan 8.230 nan 0.000 0.448 887 E N -0.758 119.481 120.200 0.065 0.000 2.489 887 E HA 0.148 4.502 4.350 0.007 0.000 0.204 887 E C 0.748 177.353 176.600 0.009 0.000 1.006 887 E CA -0.330 56.104 56.400 0.057 0.000 0.936 887 E CB 0.549 30.290 29.700 0.067 0.000 1.002 887 E HN 0.324 nan 8.360 nan 0.000 0.488 888 L N 0.000 121.205 121.223 -0.029 0.000 2.949 888 L HA 0.000 4.344 4.340 0.007 0.000 0.249 888 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 888 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502