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 1ed9_1_B DATA FIRST_RESID 501 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 T HA 0.000 nan 4.350 nan 0.000 0.228 501 T C 0.000 174.703 174.700 0.005 0.000 1.109 501 T CA 0.000 62.100 62.100 0.001 0.000 1.349 501 T CB 0.000 68.869 68.868 0.002 0.000 0.612 502 P HA 0.236 nan 4.420 nan 0.000 0.259 502 P C 0.657 177.982 177.300 0.041 0.000 1.635 502 P CA 0.097 63.217 63.100 0.034 0.000 1.199 502 P CB 0.479 32.208 31.700 0.048 0.000 1.850 503 E N 2.514 122.724 120.200 0.017 0.000 2.136 503 E HA -0.202 4.146 4.350 -0.003 0.000 0.202 503 E C 0.484 177.093 176.600 0.014 0.000 1.019 503 E CA 1.372 57.775 56.400 0.005 0.000 0.819 503 E CB -0.293 29.398 29.700 -0.015 0.000 0.739 503 E HN 0.533 nan 8.360 nan 0.000 0.458 504 M N 2.147 121.761 119.600 0.023 0.000 2.341 504 M HA 0.239 4.717 4.480 -0.003 0.000 0.336 504 M C -2.228 174.215 176.300 0.238 0.000 1.489 504 M CA -1.601 53.723 55.300 0.040 0.000 1.278 504 M CB 0.445 32.953 32.600 -0.153 0.000 1.657 504 M HN -0.195 nan 8.290 nan 0.000 0.455 505 P HA 0.341 nan 4.420 nan 0.000 0.281 505 P C -0.583 176.877 177.300 0.267 0.000 1.249 505 P CA -0.597 62.612 63.100 0.181 0.000 0.810 505 P CB 1.278 33.032 31.700 0.091 0.000 1.008 506 V N 0.128 120.104 119.914 0.104 0.000 2.732 506 V HA 0.440 4.558 4.120 -0.003 0.000 0.310 506 V C 0.031 176.162 176.094 0.061 0.000 1.053 506 V CA -1.175 61.134 62.300 0.015 0.000 0.957 506 V CB 1.002 32.719 31.823 -0.177 0.000 1.018 506 V HN 0.280 nan 8.190 nan 0.000 0.452 507 L N 3.126 124.409 121.223 0.101 0.000 2.433 507 L HA 0.279 4.617 4.340 -0.003 0.000 0.275 507 L C 1.396 178.346 176.870 0.133 0.000 1.128 507 L CA 0.099 55.004 54.840 0.108 0.000 0.875 507 L CB 0.454 42.614 42.059 0.168 0.000 1.171 507 L HN 0.843 nan 8.230 nan 0.000 0.463 508 E N 2.157 122.368 120.200 0.018 0.000 2.102 508 E HA -0.005 4.343 4.350 -0.003 0.000 0.190 508 E C 0.468 176.998 176.600 -0.118 0.000 0.971 508 E CA 0.570 56.986 56.400 0.025 0.000 0.821 508 E CB 0.375 30.082 29.700 0.012 0.000 0.777 508 E HN 0.542 nan 8.360 nan 0.000 0.460 509 N N 0.732 119.247 118.700 -0.309 0.000 2.623 509 N HA 0.100 4.839 4.740 -0.003 0.000 0.256 509 N C -0.365 174.738 175.510 -0.679 0.000 1.045 509 N CA -0.088 52.651 53.050 -0.520 0.000 0.863 509 N CB 0.760 39.091 38.487 -0.260 0.000 1.182 509 N HN -0.075 nan 8.380 nan 0.000 0.523 510 R N 1.305 120.985 120.500 -1.367 0.000 2.633 510 R HA 0.271 4.609 4.340 -0.003 0.000 0.348 510 R C 0.202 176.235 176.300 -0.444 0.000 1.100 510 R CA -0.327 55.318 56.100 -0.758 0.000 1.068 510 R CB 0.739 30.780 30.300 -0.432 0.000 1.351 510 R HN 0.391 nan 8.270 nan 0.000 0.575 511 A N 1.076 123.664 122.820 -0.387 0.000 2.287 511 A HA 0.625 4.943 4.320 -0.003 0.000 0.273 511 A C 0.312 177.839 177.584 -0.095 0.000 1.091 511 A CA -0.366 51.599 52.037 -0.120 0.000 0.817 511 A CB 0.454 19.414 19.000 -0.067 0.000 1.069 511 A HN 0.343 nan 8.150 nan 0.000 0.492 512 A N 0.397 123.187 122.820 -0.050 0.000 2.540 512 A HA 0.288 4.606 4.320 -0.003 0.000 0.239 512 A C 1.021 178.575 177.584 -0.050 0.000 1.061 512 A CA -0.123 51.887 52.037 -0.044 0.000 0.758 512 A CB 0.103 19.085 19.000 -0.030 0.000 0.991 512 A HN 0.813 nan 8.150 nan 0.000 0.502 513 Q N 1.247 121.018 119.800 -0.049 0.000 2.224 513 Q HA 0.032 4.370 4.340 -0.003 0.000 0.203 513 Q C 1.113 177.092 176.000 -0.036 0.000 0.970 513 Q CA 1.546 57.321 55.803 -0.047 0.000 0.865 513 Q CB -0.032 28.678 28.738 -0.046 0.000 0.922 513 Q HN 0.976 nan 8.270 nan 0.000 0.445 514 G N -0.203 108.579 108.800 -0.030 0.000 2.899 514 G HA2 0.040 3.999 3.960 -0.003 0.000 0.137 514 G HA3 0.040 3.999 3.960 -0.003 0.000 0.137 514 G C -1.544 173.343 174.900 -0.022 0.000 1.198 514 G CA -0.358 44.727 45.100 -0.025 0.000 1.126 514 G HN 0.075 nan 8.290 nan 0.000 0.589 515 D N 1.422 121.810 120.400 -0.019 0.000 2.317 515 D HA 0.175 4.813 4.640 -0.003 0.000 0.252 515 D C 1.950 178.240 176.300 -0.017 0.000 1.174 515 D CA -0.526 53.464 54.000 -0.018 0.000 0.866 515 D CB 0.865 41.656 40.800 -0.015 0.000 1.127 515 D HN 0.456 nan 8.370 nan 0.000 0.467 516 I N 1.376 121.936 120.570 -0.017 0.000 2.916 516 I HA -0.129 4.039 4.170 -0.003 0.000 0.267 516 I C 1.244 177.353 176.117 -0.013 0.000 1.263 516 I CA 1.051 62.341 61.300 -0.016 0.000 1.471 516 I CB -0.507 37.484 38.000 -0.016 0.000 1.089 516 I HN 0.296 nan 8.210 nan 0.000 0.468 517 T N -1.298 113.248 114.554 -0.013 0.000 3.100 517 T HA 0.527 4.875 4.350 -0.003 0.000 0.253 517 T C 0.775 175.469 174.700 -0.010 0.000 1.118 517 T CA 0.164 62.258 62.100 -0.011 0.000 1.058 517 T CB -0.109 68.752 68.868 -0.011 0.000 0.953 517 T HN 0.420 nan 8.240 nan 0.000 0.515 518 A N 2.043 124.857 122.820 -0.011 0.000 2.311 518 A HA 0.753 5.072 4.320 -0.003 0.000 0.334 518 A C -2.765 174.812 177.584 -0.011 0.000 1.139 518 A CA -2.273 49.758 52.037 -0.011 0.000 0.830 518 A CB 0.455 19.448 19.000 -0.012 0.000 1.234 518 A HN 0.154 nan 8.150 nan 0.000 0.483 519 P HA 0.264 nan 4.420 nan 0.000 0.264 519 P C 1.024 178.317 177.300 -0.012 0.000 1.193 519 P CA 1.867 64.961 63.100 -0.010 0.000 0.763 519 P CB 0.559 32.253 31.700 -0.009 0.000 0.810 520 G N 2.825 111.618 108.800 -0.012 0.000 2.212 520 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.266 520 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.266 520 G C 1.310 176.199 174.900 -0.017 0.000 0.978 520 G CA 0.438 45.529 45.100 -0.015 0.000 0.632 520 G HN 0.768 nan 8.290 nan 0.000 0.537 521 G N 0.246 109.036 108.800 -0.017 0.000 2.470 521 G HA2 0.281 4.239 3.960 -0.003 0.000 0.220 521 G HA3 0.281 4.239 3.960 -0.003 0.000 0.220 521 G C 1.523 176.411 174.900 -0.021 0.000 1.121 521 G CA 2.035 47.124 45.100 -0.019 0.000 0.766 521 G HN 1.654 nan 8.290 nan 0.000 0.553 522 A N -0.238 122.570 122.820 -0.019 0.000 2.348 522 A HA 0.438 4.756 4.320 -0.003 0.000 0.224 522 A C 1.217 178.788 177.584 -0.021 0.000 1.227 522 A CA -0.483 51.543 52.037 -0.019 0.000 0.885 522 A CB 0.129 19.121 19.000 -0.014 0.000 0.933 522 A HN 0.290 nan 8.150 nan 0.000 0.506 523 R N 0.009 120.495 120.500 -0.024 0.000 2.640 523 R HA 0.190 4.529 4.340 -0.003 0.000 0.270 523 R C 0.689 176.964 176.300 -0.041 0.000 1.024 523 R CA 0.178 56.262 56.100 -0.027 0.000 1.085 523 R CB 0.407 30.690 30.300 -0.028 0.000 0.963 523 R HN 0.354 nan 8.270 nan 0.000 0.426 524 R N 1.509 121.983 120.500 -0.043 0.000 2.254 524 R HA 0.193 4.532 4.340 -0.003 0.000 0.193 524 R C 0.182 176.431 176.300 -0.084 0.000 0.929 524 R CA 0.262 56.320 56.100 -0.070 0.000 1.038 524 R CB 0.342 30.611 30.300 -0.052 0.000 1.009 524 R HN 0.379 nan 8.270 nan 0.000 0.512 525 L N 0.675 121.864 121.223 -0.056 0.000 2.322 525 L HA 0.215 4.553 4.340 -0.003 0.000 0.279 525 L C 1.577 178.417 176.870 -0.050 0.000 1.036 525 L CA -0.294 54.514 54.840 -0.054 0.000 0.807 525 L CB 1.869 43.908 42.059 -0.032 0.000 1.226 525 L HN 0.100 nan 8.230 nan 0.000 0.433 526 T N -1.674 112.849 114.554 -0.051 0.000 3.044 526 T HA 0.295 4.644 4.350 -0.003 0.000 0.255 526 T C 0.634 175.315 174.700 -0.031 0.000 1.073 526 T CA 0.455 62.529 62.100 -0.043 0.000 1.125 526 T CB 0.427 69.266 68.868 -0.048 0.000 0.908 526 T HN 0.744 nan 8.240 nan 0.000 0.480 527 G N 0.082 108.865 108.800 -0.027 0.000 2.561 527 G HA2 0.433 4.391 3.960 -0.003 0.000 0.310 527 G HA3 0.433 4.391 3.960 -0.003 0.000 0.310 527 G C -1.991 172.899 174.900 -0.016 0.000 1.292 527 G CA -0.709 44.379 45.100 -0.020 0.000 0.811 527 G HN 0.228 nan 8.290 nan 0.000 0.482 528 D N -0.418 119.975 120.400 -0.012 0.000 2.455 528 D HA 0.287 4.926 4.640 -0.003 0.000 0.241 528 D C 0.864 177.160 176.300 -0.008 0.000 1.138 528 D CA 0.276 54.271 54.000 -0.009 0.000 0.877 528 D CB 0.838 41.634 40.800 -0.007 0.000 1.187 528 D HN 0.160 nan 8.370 nan 0.000 0.451 529 Q N 2.142 121.939 119.800 -0.005 0.000 2.198 529 Q HA 0.053 4.391 4.340 -0.003 0.000 0.209 529 Q C 1.284 177.284 176.000 0.000 0.000 0.848 529 Q CA 0.077 55.879 55.803 -0.002 0.000 0.974 529 Q CB 0.632 29.371 28.738 0.001 0.000 1.115 529 Q HN 0.562 nan 8.270 nan 0.000 0.494 530 T N 1.041 115.594 114.554 -0.002 0.000 2.622 530 T HA -0.179 4.169 4.350 -0.003 0.000 0.266 530 T C 1.893 176.591 174.700 -0.003 0.000 1.047 530 T CA 1.761 63.860 62.100 -0.002 0.000 1.159 530 T CB -0.109 68.758 68.868 -0.003 0.000 0.863 530 T HN 0.424 nan 8.240 nan 0.000 0.422 531 A N 1.658 124.475 122.820 -0.004 0.000 1.883 531 A HA 0.039 4.358 4.320 -0.003 0.000 0.217 531 A C 2.680 180.263 177.584 -0.003 0.000 1.186 531 A CA 2.165 54.200 52.037 -0.004 0.000 0.624 531 A CB -1.281 17.716 19.000 -0.005 0.000 0.822 531 A HN 0.541 nan 8.150 nan 0.000 0.444 532 A N -0.640 122.180 122.820 0.001 0.000 1.940 532 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 532 A C 2.187 179.776 177.584 0.009 0.000 1.176 532 A CA 1.515 53.557 52.037 0.007 0.000 0.631 532 A CB -0.499 18.508 19.000 0.011 0.000 0.814 532 A HN 0.478 nan 8.150 nan 0.000 0.446 533 L N -1.229 119.997 121.223 0.005 0.000 2.056 533 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 533 L C 2.863 179.727 176.870 -0.009 0.000 1.078 533 L CA 1.380 56.221 54.840 0.002 0.000 0.749 533 L CB -0.573 41.488 42.059 0.004 0.000 0.901 533 L HN 0.437 nan 8.230 nan 0.000 0.433 534 R N 0.056 120.549 120.500 -0.011 0.000 2.103 534 R HA -0.212 4.126 4.340 -0.003 0.000 0.242 534 R C 1.640 177.925 176.300 -0.025 0.000 1.142 534 R CA 1.840 57.929 56.100 -0.018 0.000 0.960 534 R CB -0.326 29.965 30.300 -0.015 0.000 0.858 534 R HN 0.359 nan 8.270 nan 0.000 0.439 535 D N -0.426 119.962 120.400 -0.019 0.000 2.350 535 D HA -0.038 4.601 4.640 -0.003 0.000 0.216 535 D C 1.052 177.331 176.300 -0.034 0.000 0.968 535 D CA 0.903 54.889 54.000 -0.022 0.000 0.894 535 D CB 0.121 40.917 40.800 -0.007 0.000 0.909 535 D HN 0.051 nan 8.370 nan 0.000 0.520 536 S N -0.468 115.212 115.700 -0.034 0.000 2.575 536 S HA 0.185 4.653 4.470 -0.003 0.000 0.215 536 S C 0.708 175.249 174.600 -0.099 0.000 0.966 536 S CA -0.180 57.983 58.200 -0.061 0.000 0.911 536 S CB 0.520 63.709 63.200 -0.019 0.000 0.780 536 S HN 0.171 nan 8.310 nan 0.000 0.514 537 L N 1.862 123.037 121.223 -0.081 0.000 2.265 537 L HA 0.570 4.908 4.340 -0.003 0.000 0.289 537 L C -0.033 176.771 176.870 -0.109 0.000 1.033 537 L CA -0.291 54.494 54.840 -0.092 0.000 0.814 537 L CB 1.523 43.541 42.059 -0.067 0.000 1.203 537 L HN 0.022 nan 8.230 nan 0.000 0.423 538 S N 0.675 116.287 115.700 -0.146 0.000 2.540 538 S HA 0.353 4.821 4.470 -0.003 0.000 0.275 538 S C -0.320 174.126 174.600 -0.256 0.000 1.123 538 S CA -0.740 57.366 58.200 -0.157 0.000 0.907 538 S CB 1.568 64.684 63.200 -0.139 0.000 1.081 538 S HN 0.718 nan 8.310 nan 0.000 0.476 539 D N 1.790 122.036 120.400 -0.256 0.000 2.369 539 D HA 0.249 4.887 4.640 -0.003 0.000 0.211 539 D C 0.233 176.377 176.300 -0.260 0.000 1.077 539 D CA -0.185 53.565 54.000 -0.416 0.000 0.842 539 D CB 0.041 40.712 40.800 -0.216 0.000 0.947 539 D HN 0.137 nan 8.370 nan 0.000 0.509 540 K N 1.491 121.818 120.400 -0.122 0.000 2.397 540 K HA 0.219 4.537 4.320 -0.003 0.000 0.265 540 K C -2.332 174.350 176.600 0.138 0.000 0.982 540 K CA -1.631 54.657 56.287 0.002 0.000 0.931 540 K CB -0.103 32.387 32.500 -0.017 0.000 0.943 540 K HN 0.047 nan 8.250 nan 0.000 0.501 541 P HA 0.113 nan 4.420 nan 0.000 0.271 541 P C -1.340 176.003 177.300 0.072 0.000 1.218 541 P CA -0.225 62.947 63.100 0.120 0.000 0.780 541 P CB 0.958 32.684 31.700 0.043 0.000 0.901 542 A N 2.670 125.506 122.820 0.028 0.000 2.310 542 A HA 0.257 4.575 4.320 -0.003 0.000 0.299 542 A C 1.216 178.779 177.584 -0.035 0.000 1.147 542 A CA -0.263 51.772 52.037 -0.004 0.000 0.818 542 A CB 0.389 19.374 19.000 -0.025 0.000 1.096 542 A HN 0.465 nan 8.150 nan 0.000 0.495 543 K N 0.643 121.019 120.400 -0.040 0.000 2.211 543 K HA 0.042 4.360 4.320 -0.003 0.000 0.201 543 K C -0.281 176.251 176.600 -0.112 0.000 1.052 543 K CA 0.816 57.077 56.287 -0.044 0.000 0.973 543 K CB 0.079 32.570 32.500 -0.015 0.000 0.766 543 K HN 0.810 nan 8.250 nan 0.000 0.466 544 N N -0.185 118.404 118.700 -0.185 0.000 2.357 544 N HA 0.383 5.121 4.740 -0.003 0.000 0.284 544 N C -0.937 174.400 175.510 -0.288 0.000 1.236 544 N CA -0.508 52.280 53.050 -0.436 0.000 0.774 544 N CB 2.325 40.343 38.487 -0.780 0.000 1.534 544 N HN -0.103 nan 8.380 nan 0.000 0.478 545 I N 1.461 121.844 120.570 -0.311 0.000 2.569 545 I HA 0.445 4.613 4.170 -0.003 0.000 0.290 545 I C -0.933 175.051 176.117 -0.222 0.000 1.088 545 I CA -0.622 60.595 61.300 -0.139 0.000 1.047 545 I CB 2.215 40.245 38.000 0.051 0.000 1.237 545 I HN 0.306 nan 8.210 nan 0.000 0.421 546 I N 6.669 127.159 120.570 -0.134 0.000 2.410 546 I HA 0.321 4.489 4.170 -0.003 0.000 0.286 546 I C -0.928 175.107 176.117 -0.137 0.000 1.009 546 I CA -0.576 60.640 61.300 -0.141 0.000 1.111 546 I CB 1.943 39.932 38.000 -0.017 0.000 1.262 546 I HN 0.281 nan 8.210 nan 0.000 0.443 547 L N 8.246 129.341 121.223 -0.214 0.000 2.287 547 L HA 0.604 4.942 4.340 -0.003 0.000 0.287 547 L C -1.269 175.498 176.870 -0.171 0.000 1.022 547 L CA -0.161 54.577 54.840 -0.171 0.000 0.814 547 L CB 1.016 43.001 42.059 -0.124 0.000 1.217 547 L HN 0.452 nan 8.230 nan 0.000 0.420 548 L N 6.605 127.727 121.223 -0.169 0.000 2.305 548 L HA 0.536 4.874 4.340 -0.003 0.000 0.284 548 L C -0.674 176.075 176.870 -0.201 0.000 1.013 548 L CA -0.178 54.567 54.840 -0.159 0.000 0.819 548 L CB 1.549 43.525 42.059 -0.139 0.000 1.227 548 L HN 0.435 nan 8.230 nan 0.000 0.417 549 I N 2.722 123.182 120.570 -0.184 0.000 2.389 549 I HA 0.387 4.555 4.170 -0.003 0.000 0.288 549 I C 0.626 176.656 176.117 -0.145 0.000 0.999 549 I CA -0.309 60.865 61.300 -0.211 0.000 1.129 549 I CB 1.621 39.494 38.000 -0.211 0.000 1.288 549 I HN 0.624 nan 8.210 nan 0.000 0.444 550 G N 5.006 113.708 108.800 -0.163 0.000 2.356 550 G HA2 0.134 4.092 3.960 -0.003 0.000 0.312 550 G HA3 0.134 4.092 3.960 -0.003 0.000 0.312 550 G C -0.187 174.631 174.900 -0.136 0.000 1.096 550 G CA -0.335 44.679 45.100 -0.143 0.000 0.950 550 G HN 0.590 nan 8.290 nan 0.000 0.428 551 D N 2.093 122.439 120.400 -0.090 0.000 2.382 551 D HA 0.291 4.930 4.640 -0.003 0.000 0.259 551 D C 1.444 177.663 176.300 -0.135 0.000 1.224 551 D CA 1.458 55.403 54.000 -0.091 0.000 0.894 551 D CB 0.771 41.591 40.800 0.034 0.000 1.127 551 D HN 0.783 nan 8.370 nan 0.000 0.487 552 G N 4.224 112.815 108.800 -0.349 0.000 2.148 552 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.254 552 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.254 552 G C 0.665 175.505 174.900 -0.101 0.000 0.981 552 G CA 0.311 45.287 45.100 -0.205 0.000 0.670 552 G HN 0.573 nan 8.290 nan 0.000 0.528 553 M N 2.137 121.651 119.600 -0.145 0.000 3.422 553 M HA 0.438 4.916 4.480 -0.003 0.000 0.248 553 M C 1.092 177.348 176.300 -0.072 0.000 1.433 553 M CA 0.452 55.691 55.300 -0.103 0.000 1.592 553 M CB -0.682 31.841 32.600 -0.129 0.000 1.078 553 M HN 0.279 nan 8.290 nan 0.000 0.578 554 G N 1.625 110.409 108.800 -0.027 0.000 2.616 554 G HA2 0.086 4.044 3.960 -0.003 0.000 0.268 554 G HA3 0.086 4.044 3.960 -0.003 0.000 0.268 554 G C -0.008 174.905 174.900 0.021 0.000 1.213 554 G CA -0.452 44.659 45.100 0.018 0.000 0.926 554 G HN 0.699 nan 8.290 nan 0.000 0.523 555 D N -0.721 119.704 120.400 0.041 0.000 2.158 555 D HA -0.155 4.484 4.640 -0.003 0.000 0.197 555 D C 2.511 178.836 176.300 0.042 0.000 0.995 555 D CA 1.712 55.737 54.000 0.041 0.000 0.846 555 D CB 0.176 41.006 40.800 0.049 0.000 0.941 555 D HN 0.281 nan 8.370 nan 0.000 0.456 556 S N -0.223 115.501 115.700 0.039 0.000 2.356 556 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 556 S C 1.743 176.359 174.600 0.027 0.000 1.032 556 S CA 1.180 59.397 58.200 0.030 0.000 1.005 556 S CB -0.115 63.097 63.200 0.020 0.000 0.867 556 S HN 0.098 nan 8.310 nan 0.000 0.449 557 E N 1.354 121.565 120.200 0.019 0.000 2.038 557 E HA -0.098 4.251 4.350 -0.003 0.000 0.195 557 E C 1.934 178.555 176.600 0.035 0.000 1.000 557 E CA 1.511 57.916 56.400 0.009 0.000 0.803 557 E CB -0.448 29.240 29.700 -0.020 0.000 0.750 557 E HN 0.585 nan 8.360 nan 0.000 0.448 558 I N 0.637 121.231 120.570 0.040 0.000 2.208 558 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 558 I C 2.073 178.302 176.117 0.188 0.000 1.097 558 I CA 1.486 62.847 61.300 0.103 0.000 1.363 558 I CB -0.493 37.551 38.000 0.074 0.000 1.051 558 I HN 0.146 nan 8.210 nan 0.000 0.413 559 T N 0.774 115.396 114.554 0.113 0.000 2.708 559 T HA -0.154 4.195 4.350 -0.003 0.000 0.266 559 T C 2.103 176.865 174.700 0.103 0.000 1.037 559 T CA 1.440 63.597 62.100 0.095 0.000 1.146 559 T CB -0.400 68.504 68.868 0.060 0.000 0.865 559 T HN 0.475 nan 8.240 nan 0.000 0.435 560 A N 1.593 124.470 122.820 0.095 0.000 1.883 560 A HA 0.072 4.390 4.320 -0.003 0.000 0.217 560 A C 2.651 180.341 177.584 0.176 0.000 1.186 560 A CA 2.037 54.137 52.037 0.106 0.000 0.624 560 A CB -1.187 17.854 19.000 0.068 0.000 0.822 560 A HN 0.523 nan 8.150 nan 0.000 0.444 561 A N -0.629 122.316 122.820 0.210 0.000 1.873 561 A HA -0.139 4.180 4.320 -0.003 0.000 0.215 561 A C 2.272 180.079 177.584 0.372 0.000 1.186 561 A CA 1.660 53.890 52.037 0.322 0.000 0.616 561 A CB -0.519 18.657 19.000 0.293 0.000 0.823 561 A HN 0.545 nan 8.150 nan 0.000 0.442 562 R N -0.270 120.376 120.500 0.244 0.000 2.083 562 R HA -0.187 4.151 4.340 -0.003 0.000 0.237 562 R C 1.866 178.105 176.300 -0.102 0.000 1.137 562 R CA 1.848 57.780 56.100 -0.280 0.000 0.951 562 R CB -0.366 29.780 30.300 -0.257 0.000 0.851 562 R HN 0.518 nan 8.270 nan 0.000 0.434 563 N N -0.019 118.695 118.700 0.024 0.000 2.043 563 N HA -0.232 4.506 4.740 -0.003 0.000 0.193 563 N C 1.505 177.051 175.510 0.060 0.000 1.037 563 N CA 1.546 54.617 53.050 0.036 0.000 0.851 563 N CB -0.702 37.826 38.487 0.069 0.000 1.027 563 N HN 0.312 nan 8.380 nan 0.000 0.422 564 Y N 0.820 121.155 120.300 0.058 0.000 2.133 564 Y HA -0.056 4.493 4.550 -0.003 0.000 0.287 564 Y C 2.228 178.191 175.900 0.106 0.000 1.134 564 Y CA 1.961 60.119 58.100 0.097 0.000 1.133 564 Y CB -0.376 38.184 38.460 0.166 0.000 0.987 564 Y HN 0.086 nan 8.280 nan 0.000 0.502 565 A N -0.537 122.449 122.820 0.276 0.000 1.911 565 A HA 0.017 4.335 4.320 -0.003 0.000 0.212 565 A C 1.824 179.423 177.584 0.024 0.000 1.189 565 A CA 1.355 53.534 52.037 0.237 0.000 0.639 565 A CB -0.178 19.075 19.000 0.422 0.000 0.839 565 A HN 0.486 nan 8.150 nan 0.000 0.449 566 E N -0.874 119.266 120.200 -0.100 0.000 2.473 566 E HA 0.332 4.680 4.350 -0.003 0.000 0.204 566 E C 0.817 177.348 176.600 -0.115 0.000 0.994 566 E CA 0.586 56.896 56.400 -0.150 0.000 0.945 566 E CB 0.381 29.889 29.700 -0.321 0.000 0.990 566 E HN 0.697 nan 8.360 nan 0.000 0.493 567 G N 1.214 109.952 108.800 -0.103 0.000 2.712 567 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.686 567 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.686 567 G C 0.828 175.689 174.900 -0.065 0.000 1.321 567 G CA -0.113 44.941 45.100 -0.077 0.000 0.813 567 G HN 0.218 nan 8.290 nan 0.000 0.599 568 A N 0.148 122.943 122.820 -0.041 0.000 1.903 568 A HA 0.150 4.468 4.320 -0.003 0.000 0.219 568 A C 2.727 180.297 177.584 -0.025 0.000 1.191 568 A CA 2.907 54.929 52.037 -0.025 0.000 0.638 568 A CB -0.755 18.236 19.000 -0.015 0.000 0.823 568 A HN 2.456 nan 8.150 nan 0.000 0.451 569 G N -1.203 107.581 108.800 -0.026 0.000 2.985 569 G HA2 0.410 4.369 3.960 -0.003 0.000 0.209 569 G HA3 0.410 4.369 3.960 -0.003 0.000 0.209 569 G C 0.725 175.616 174.900 -0.015 0.000 1.165 569 G CA 0.670 45.759 45.100 -0.019 0.000 0.776 569 G HN 0.774 nan 8.290 nan 0.000 0.541 570 G N -0.523 108.259 108.800 -0.031 0.000 2.535 570 G HA2 0.499 4.457 3.960 -0.003 0.000 0.282 570 G HA3 0.499 4.457 3.960 -0.003 0.000 0.282 570 G C -1.123 173.804 174.900 0.045 0.000 1.350 570 G CA -0.772 44.316 45.100 -0.021 0.000 1.039 570 G HN 0.291 nan 8.290 nan 0.000 0.509 571 F N -1.497 118.340 119.950 -0.189 0.000 2.635 571 F HA 0.529 5.054 4.527 -0.003 0.000 0.314 571 F C -1.620 174.089 175.800 -0.153 0.000 1.119 571 F CA -1.300 56.616 58.000 -0.141 0.000 1.000 571 F CB 1.492 40.458 39.000 -0.056 0.000 1.278 571 F HN 0.290 nan 8.300 nan 0.000 0.446 572 F N 5.675 125.326 119.950 -0.499 0.000 2.438 572 F HA 0.329 4.854 4.527 -0.003 0.000 0.360 572 F C 1.206 176.454 175.800 -0.920 0.000 1.118 572 F CA -0.319 57.379 58.000 -0.503 0.000 1.164 572 F CB 1.327 40.136 39.000 -0.319 0.000 1.131 572 F HN 0.519 nan 8.300 nan 0.000 0.527 573 K N 1.786 121.961 120.400 -0.376 0.000 2.281 573 K HA -0.106 4.212 4.320 -0.003 0.000 0.203 573 K C 1.937 178.407 176.600 -0.216 0.000 1.046 573 K CA 1.206 57.322 56.287 -0.285 0.000 0.938 573 K CB -0.034 32.459 32.500 -0.012 0.000 0.737 573 K HN 0.860 nan 8.250 nan 0.000 0.458 574 G N 0.617 109.308 108.800 -0.183 0.000 2.765 574 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.218 574 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.218 574 G C 1.388 176.181 174.900 -0.178 0.000 1.271 574 G CA -0.136 44.869 45.100 -0.159 0.000 0.865 574 G HN 0.037 nan 8.290 nan 0.000 0.604 575 I N 1.653 122.103 120.570 -0.200 0.000 2.113 575 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 575 I C 1.819 177.870 176.117 -0.110 0.000 1.064 575 I CA 1.555 62.747 61.300 -0.180 0.000 1.320 575 I CB -0.126 37.702 38.000 -0.286 0.000 1.028 575 I HN 0.083 nan 8.210 nan 0.000 0.406 576 D N 0.574 120.887 120.400 -0.145 0.000 2.355 576 D HA 0.041 4.679 4.640 -0.003 0.000 0.218 576 D C 1.928 178.234 176.300 0.010 0.000 1.004 576 D CA 0.836 54.778 54.000 -0.096 0.000 0.880 576 D CB 0.134 40.830 40.800 -0.173 0.000 0.911 576 D HN 0.353 nan 8.370 nan 0.000 0.528 577 A N 0.107 122.884 122.820 -0.071 0.000 2.169 577 A HA 0.080 4.399 4.320 -0.003 0.000 0.212 577 A C 0.862 178.506 177.584 0.100 0.000 1.153 577 A CA -0.029 52.091 52.037 0.139 0.000 0.756 577 A CB -0.214 18.830 19.000 0.074 0.000 0.813 577 A HN 0.104 nan 8.150 nan 0.000 0.471 578 L N 0.945 122.200 121.223 0.054 0.000 2.418 578 L HA 0.203 4.542 4.340 -0.003 0.000 0.274 578 L C -1.138 175.795 176.870 0.104 0.000 1.135 578 L CA -1.033 53.854 54.840 0.078 0.000 0.870 578 L CB 0.469 42.556 42.059 0.047 0.000 1.154 578 L HN 0.112 nan 8.230 nan 0.000 0.462 579 P HA -0.032 nan 4.420 nan 0.000 0.224 579 P C 0.125 177.468 177.300 0.071 0.000 1.157 579 P CA 0.833 63.998 63.100 0.107 0.000 0.799 579 P CB 0.523 32.299 31.700 0.127 0.000 0.809 580 L N 0.880 122.140 121.223 0.062 0.000 2.280 580 L HA 0.384 4.722 4.340 -0.003 0.000 0.287 580 L C 0.316 177.199 176.870 0.021 0.000 1.023 580 L CA -0.341 54.518 54.840 0.033 0.000 0.819 580 L CB 1.531 43.601 42.059 0.018 0.000 1.212 580 L HN -0.059 nan 8.230 nan 0.000 0.420 581 T N -0.313 114.251 114.554 0.018 0.000 2.906 581 T HA 0.916 5.264 4.350 -0.003 0.000 0.295 581 T C -0.102 174.602 174.700 0.005 0.000 1.075 581 T CA -0.635 61.468 62.100 0.005 0.000 1.005 581 T CB 2.559 71.436 68.868 0.016 0.000 1.136 581 T HN 0.657 nan 8.240 nan 0.000 0.498 582 G N -0.001 108.794 108.800 -0.008 0.000 2.815 582 G HA2 0.611 4.570 3.960 -0.003 0.000 0.305 582 G HA3 0.611 4.570 3.960 -0.003 0.000 0.305 582 G C -2.128 172.780 174.900 0.014 0.000 1.277 582 G CA -0.889 44.219 45.100 0.013 0.000 0.795 582 G HN 0.712 nan 8.290 nan 0.000 0.528 583 Q N -0.556 119.278 119.800 0.057 0.000 2.331 583 Q HA 0.603 4.942 4.340 -0.003 0.000 0.272 583 Q C -1.453 174.677 176.000 0.217 0.000 1.062 583 Q CA -0.765 55.102 55.803 0.106 0.000 0.806 583 Q CB 2.506 31.307 28.738 0.106 0.000 1.312 583 Q HN 0.733 nan 8.270 nan 0.000 0.431 584 Y N -1.388 118.966 120.300 0.090 0.000 2.576 584 Y HA 0.864 5.412 4.550 -0.003 0.000 0.346 584 Y C -0.698 175.268 175.900 0.109 0.000 1.018 584 Y CA -1.856 56.305 58.100 0.101 0.000 1.050 584 Y CB 0.611 39.135 38.460 0.107 0.000 1.280 584 Y HN 0.546 nan 8.280 nan 0.000 0.474 585 T N 0.001 114.589 114.554 0.056 0.000 2.875 585 T HA 0.472 4.820 4.350 -0.003 0.000 0.284 585 T C -0.528 173.985 174.700 -0.311 0.000 0.995 585 T CA -0.235 61.798 62.100 -0.113 0.000 1.060 585 T CB 0.809 69.729 68.868 0.087 0.000 0.967 585 T HN 0.966 nan 8.240 nan 0.000 0.476 586 H N -0.759 118.261 119.070 -0.083 0.000 2.885 586 H HA 0.283 4.837 4.556 -0.003 0.000 0.254 586 H C -0.132 175.135 175.328 -0.101 0.000 1.185 586 H CA -1.197 54.738 56.048 -0.189 0.000 1.029 586 H CB -1.312 28.384 29.762 -0.109 0.000 1.743 586 H HN 0.733 nan 8.280 nan 0.000 0.632 587 Y N 0.762 121.027 120.300 -0.059 0.000 2.757 587 Y HA 0.450 4.999 4.550 -0.003 0.000 0.344 587 Y C 0.457 176.357 175.900 0.000 0.000 1.263 587 Y CA -0.638 57.468 58.100 0.011 0.000 1.493 587 Y CB 0.370 38.822 38.460 -0.014 0.000 1.342 587 Y HN 0.304 nan 8.280 nan 0.000 0.627 588 A N 3.712 126.596 122.820 0.106 0.000 2.806 588 A HA 0.833 5.152 4.320 -0.003 0.000 0.254 588 A C -0.961 176.667 177.584 0.073 0.000 1.437 588 A CA -1.120 50.925 52.037 0.012 0.000 0.903 588 A CB 0.634 19.642 19.000 0.014 0.000 1.609 588 A HN 0.817 nan 8.150 nan 0.000 0.505 589 L N 0.425 121.667 121.223 0.032 0.000 2.370 589 L HA 0.362 4.701 4.340 -0.003 0.000 0.266 589 L C -0.178 176.706 176.870 0.023 0.000 1.002 589 L CA -0.888 53.969 54.840 0.028 0.000 0.818 589 L CB 1.801 43.876 42.059 0.026 0.000 1.325 589 L HN 0.794 nan 8.230 nan 0.000 0.418 590 N N 2.017 120.706 118.700 -0.017 0.000 2.470 590 N HA 0.003 4.741 4.740 -0.003 0.000 0.268 590 N C 0.553 176.048 175.510 -0.026 0.000 1.136 590 N CA 0.155 53.193 53.050 -0.020 0.000 0.961 590 N CB 1.505 39.965 38.487 -0.044 0.000 1.067 590 N HN 0.635 nan 8.380 nan 0.000 0.468 591 K N 3.623 123.990 120.400 -0.054 0.000 2.103 591 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 591 K C 1.146 177.668 176.600 -0.129 0.000 1.048 591 K CA 1.587 57.781 56.287 -0.154 0.000 0.930 591 K CB 0.252 32.496 32.500 -0.426 0.000 0.716 591 K HN 0.520 nan 8.250 nan 0.000 0.444 592 K N -0.599 119.745 120.400 -0.093 0.000 2.044 592 K HA -0.041 4.278 4.320 -0.003 0.000 0.204 592 K C 2.158 178.736 176.600 -0.037 0.000 1.049 592 K CA 1.725 57.973 56.287 -0.065 0.000 0.945 592 K CB -0.328 32.141 32.500 -0.052 0.000 0.724 592 K HN 0.254 nan 8.250 nan 0.000 0.440 593 T N -2.749 111.785 114.554 -0.033 0.000 3.035 593 T HA 0.180 4.528 4.350 -0.003 0.000 0.259 593 T C 1.704 176.396 174.700 -0.013 0.000 1.078 593 T CA 0.462 62.550 62.100 -0.018 0.000 1.132 593 T CB -0.009 68.847 68.868 -0.020 0.000 0.900 593 T HN 0.373 nan 8.240 nan 0.000 0.480 594 G N 1.543 110.330 108.800 -0.022 0.000 2.162 594 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.260 594 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.260 594 G C 0.027 174.920 174.900 -0.012 0.000 0.976 594 G CA 0.324 45.416 45.100 -0.014 0.000 0.655 594 G HN 0.667 nan 8.290 nan 0.000 0.533 595 K N 0.724 121.106 120.400 -0.031 0.000 2.098 595 K HA 0.461 4.779 4.320 -0.003 0.000 0.257 595 K C -2.387 174.148 176.600 -0.107 0.000 0.999 595 K CA -1.935 54.317 56.287 -0.058 0.000 0.924 595 K CB 0.855 33.319 32.500 -0.060 0.000 1.028 595 K HN -0.012 nan 8.250 nan 0.000 0.466 596 P HA -0.049 nan 4.420 nan 0.000 0.269 596 P C -1.044 175.944 177.300 -0.519 0.000 1.209 596 P CA 0.156 63.067 63.100 -0.315 0.000 0.776 596 P CB 0.439 31.795 31.700 -0.573 0.000 0.876 597 D N 1.789 121.990 120.400 -0.332 0.000 2.453 597 D HA 0.129 4.767 4.640 -0.003 0.000 0.238 597 D C 0.240 176.439 176.300 -0.167 0.000 1.088 597 D CA -0.514 53.328 54.000 -0.263 0.000 0.854 597 D CB 0.372 41.132 40.800 -0.067 0.000 1.076 597 D HN 0.243 nan 8.370 nan 0.000 0.533 598 Y N 1.525 121.871 120.300 0.077 0.000 2.483 598 Y HA -0.008 4.540 4.550 -0.003 0.000 0.291 598 Y C 0.951 176.927 175.900 0.126 0.000 1.143 598 Y CA 0.356 58.507 58.100 0.086 0.000 1.289 598 Y CB 0.154 38.633 38.460 0.031 0.000 0.983 598 Y HN 0.127 nan 8.280 nan 0.000 0.556 599 V N 0.096 120.137 119.914 0.211 0.000 2.409 599 V HA 0.206 4.324 4.120 -0.003 0.000 0.290 599 V C 0.140 176.320 176.094 0.142 0.000 1.017 599 V CA -1.068 61.351 62.300 0.198 0.000 0.841 599 V CB 1.504 33.422 31.823 0.158 0.000 1.003 599 V HN 0.031 nan 8.190 nan 0.000 0.426 600 T N 3.393 118.052 114.554 0.175 0.000 2.882 600 T HA 0.299 4.647 4.350 -0.003 0.000 0.287 600 T C -0.164 174.576 174.700 0.067 0.000 1.014 600 T CA -0.458 61.709 62.100 0.111 0.000 1.049 600 T CB 0.829 69.785 68.868 0.146 0.000 1.001 600 T HN 0.936 nan 8.240 nan 0.000 0.525 601 D N 1.596 122.020 120.400 0.040 0.000 2.432 601 D HA 0.263 4.901 4.640 -0.003 0.000 0.258 601 D C 0.985 177.350 176.300 0.110 0.000 1.146 601 D CA -0.596 53.437 54.000 0.055 0.000 1.015 601 D CB 0.665 41.460 40.800 -0.008 0.000 1.107 601 D HN 0.402 nan 8.370 nan 0.000 0.529 602 S N -0.550 115.281 115.700 0.218 0.000 2.447 602 S HA -0.025 4.444 4.470 -0.003 0.000 0.233 602 S C 1.687 176.326 174.600 0.065 0.000 1.006 602 S CA 0.952 59.303 58.200 0.250 0.000 0.957 602 S CB -0.259 63.124 63.200 0.306 0.000 0.773 602 S HN 0.640 nan 8.310 nan 0.000 0.507 603 A N 1.481 124.300 122.820 -0.002 0.000 1.878 603 A HA 0.416 4.734 4.320 -0.003 0.000 0.213 603 A C 2.343 179.813 177.584 -0.191 0.000 1.192 603 A CA 1.111 53.084 52.037 -0.106 0.000 0.619 603 A CB -1.104 17.841 19.000 -0.092 0.000 0.837 603 A HN 0.462 nan 8.150 nan 0.000 0.446 604 A N 0.722 123.446 122.820 -0.161 0.000 1.883 604 A HA -0.146 4.173 4.320 -0.003 0.000 0.217 604 A C 2.521 179.988 177.584 -0.194 0.000 1.186 604 A CA 2.636 54.558 52.037 -0.192 0.000 0.624 604 A CB -1.074 17.842 19.000 -0.139 0.000 0.822 604 A HN 0.897 nan 8.150 nan 0.000 0.444 605 S N 0.355 115.988 115.700 -0.111 0.000 2.356 605 S HA 0.008 4.477 4.470 -0.003 0.000 0.223 605 S C 2.150 176.498 174.600 -0.421 0.000 1.032 605 S CA 1.351 59.503 58.200 -0.080 0.000 1.005 605 S CB -0.857 62.439 63.200 0.160 0.000 0.867 605 S HN 0.945 nan 8.310 nan 0.000 0.449 606 A N 1.813 124.207 122.820 -0.710 0.000 1.933 606 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 606 A C 2.396 179.286 177.584 -1.156 0.000 1.175 606 A CA 2.044 53.105 52.037 -1.626 0.000 0.628 606 A CB -1.646 16.831 19.000 -0.871 0.000 0.814 606 A HN 0.550 nan 8.150 nan 0.000 0.444 607 T N 0.246 114.433 114.554 -0.611 0.000 2.788 607 T HA -0.026 4.322 4.350 -0.003 0.000 0.268 607 T C 2.201 176.657 174.700 -0.407 0.000 1.044 607 T CA 1.474 63.304 62.100 -0.450 0.000 1.139 607 T CB -0.413 68.254 68.868 -0.334 0.000 0.867 607 T HN 0.611 nan 8.240 nan 0.000 0.454 608 A N 1.449 124.062 122.820 -0.345 0.000 1.883 608 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 608 A C 2.154 179.707 177.584 -0.051 0.000 1.186 608 A CA 1.890 53.809 52.037 -0.197 0.000 0.624 608 A CB -1.101 17.816 19.000 -0.139 0.000 0.822 608 A HN 0.869 nan 8.150 nan 0.000 0.444 609 W N 1.085 122.400 121.300 0.023 0.000 2.467 609 W HA -0.016 4.643 4.660 -0.003 0.000 0.275 609 W C 1.977 178.600 176.519 0.174 0.000 1.239 609 W CA 1.417 58.837 57.345 0.126 0.000 1.266 609 W CB -0.982 28.579 29.460 0.168 0.000 1.112 609 W HN 0.340 nan 8.180 nan 0.000 0.576 610 S N -0.205 115.425 115.700 -0.116 0.000 2.470 610 S HA -0.052 4.416 4.470 -0.003 0.000 0.225 610 S C 1.598 176.161 174.600 -0.062 0.000 1.006 610 S CA 1.306 59.499 58.200 -0.011 0.000 0.934 610 S CB -0.931 62.149 63.200 -0.199 0.000 0.778 610 S HN 0.442 nan 8.310 nan 0.000 0.517 611 T N -4.484 109.812 114.554 -0.430 0.000 2.966 611 T HA 0.531 4.880 4.350 -0.003 0.000 0.254 611 T C 1.578 175.357 174.700 -1.535 0.000 0.961 611 T CA 0.816 62.354 62.100 -0.936 0.000 0.915 611 T CB 0.085 68.687 68.868 -0.443 0.000 1.186 611 T HN 1.228 nan 8.240 nan 0.000 0.505 612 G N 0.813 109.115 108.800 -0.830 0.000 2.176 612 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.253 612 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.253 612 G C 0.050 174.852 174.900 -0.164 0.000 0.979 612 G CA 0.115 44.996 45.100 -0.366 0.000 0.641 612 G HN 1.214 nan 8.290 nan 0.000 0.530 613 V N 1.038 120.763 119.914 -0.314 0.000 2.604 613 V HA 0.685 4.803 4.120 -0.003 0.000 0.305 613 V C 0.096 176.048 176.094 -0.236 0.000 1.043 613 V CA -1.267 60.862 62.300 -0.285 0.000 0.888 613 V CB 1.570 33.100 31.823 -0.488 0.000 0.995 613 V HN 0.194 nan 8.190 nan 0.000 0.429 614 K N 3.256 123.548 120.400 -0.181 0.000 2.319 614 K HA 0.415 4.733 4.320 -0.003 0.000 0.265 614 K C -0.070 176.436 176.600 -0.156 0.000 1.000 614 K CA 0.085 56.267 56.287 -0.176 0.000 0.943 614 K CB 1.388 33.798 32.500 -0.149 0.000 0.950 614 K HN 0.861 nan 8.250 nan 0.000 0.485 615 T N 0.284 114.744 114.554 -0.158 0.000 2.647 615 T HA 0.461 4.809 4.350 -0.003 0.000 0.295 615 T C -1.496 173.141 174.700 -0.105 0.000 1.126 615 T CA -0.741 61.264 62.100 -0.159 0.000 1.040 615 T CB 0.427 69.122 68.868 -0.290 0.000 1.472 615 T HN 0.427 nan 8.240 nan 0.000 0.500 616 Y N 0.669 120.921 120.300 -0.081 0.000 2.335 616 Y HA 0.686 5.234 4.550 -0.003 0.000 0.323 616 Y C 0.370 176.237 175.900 -0.054 0.000 1.224 616 Y CA -1.375 56.686 58.100 -0.065 0.000 1.241 616 Y CB 0.095 38.518 38.460 -0.063 0.000 1.235 616 Y HN 0.336 nan 8.280 nan 0.000 0.492 617 N N 1.424 120.184 118.700 0.099 0.000 2.411 617 N HA 0.268 5.006 4.740 -0.003 0.000 0.265 617 N C 1.000 176.541 175.510 0.051 0.000 1.266 617 N CA 1.414 54.481 53.050 0.028 0.000 0.889 617 N CB 0.797 39.308 38.487 0.041 0.000 1.069 617 N HN 1.099 nan 8.380 nan 0.000 0.476 618 G N 0.330 109.099 108.800 -0.051 0.000 2.232 618 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.226 618 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.226 618 G C 0.206 175.020 174.900 -0.143 0.000 0.996 618 G CA 0.083 45.165 45.100 -0.030 0.000 0.626 618 G HN 0.883 nan 8.290 nan 0.000 0.509 619 A N 0.446 122.997 122.820 -0.449 0.000 2.388 619 A HA 0.749 5.067 4.320 -0.003 0.000 0.257 619 A C 0.100 177.490 177.584 -0.325 0.000 1.095 619 A CA 0.135 51.832 52.037 -0.567 0.000 0.791 619 A CB 0.425 18.676 19.000 -1.249 0.000 1.029 619 A HN 0.883 nan 8.150 nan 0.000 0.489 620 L N 2.241 123.333 121.223 -0.218 0.000 2.342 620 L HA 0.530 4.868 4.340 -0.003 0.000 0.276 620 L C 1.114 177.882 176.870 -0.169 0.000 0.997 620 L CA 0.093 54.816 54.840 -0.194 0.000 0.838 620 L CB 1.470 43.435 42.059 -0.156 0.000 1.224 620 L HN 1.195 nan 8.230 nan 0.000 0.416 621 G N 2.825 111.512 108.800 -0.188 0.000 2.179 621 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.257 621 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.257 621 G C -0.100 174.896 174.900 0.160 0.000 1.010 621 G CA 0.467 45.516 45.100 -0.085 0.000 0.736 621 G HN 0.699 nan 8.290 nan 0.000 0.513 622 V N -2.832 117.105 119.914 0.038 0.000 3.007 622 V HA 0.869 4.988 4.120 -0.003 0.000 0.311 622 V C 0.058 176.171 176.094 0.032 0.000 1.120 622 V CA -0.462 61.893 62.300 0.093 0.000 0.980 622 V CB 2.186 34.057 31.823 0.080 0.000 1.033 622 V HN 0.420 nan 8.190 nan 0.000 0.429 623 D N 2.644 123.133 120.400 0.149 0.000 2.507 623 D HA 0.272 4.910 4.640 -0.003 0.000 0.280 623 D C 1.347 177.702 176.300 0.092 0.000 1.219 623 D CA -0.084 53.958 54.000 0.069 0.000 1.085 623 D CB 0.563 41.449 40.800 0.143 0.000 1.134 623 D HN 0.810 nan 8.370 nan 0.000 0.583 624 I N -3.104 117.448 120.570 -0.031 0.000 2.756 624 I HA -0.078 4.090 4.170 -0.003 0.000 0.262 624 I C 0.827 176.832 176.117 -0.187 0.000 1.225 624 I CA 0.850 62.126 61.300 -0.040 0.000 1.472 624 I CB -0.535 37.348 38.000 -0.195 0.000 1.094 624 I HN 0.203 nan 8.210 nan 0.000 0.454 625 H N 2.278 121.423 119.070 0.125 0.000 2.567 625 H HA 0.240 4.795 4.556 -0.003 0.000 0.294 625 H C 0.112 175.487 175.328 0.078 0.000 1.050 625 H CA 0.054 56.146 56.048 0.072 0.000 1.168 625 H CB -0.364 29.433 29.762 0.058 0.000 1.422 625 H HN 0.543 nan 8.280 nan 0.000 0.562 626 E N 0.194 120.503 120.200 0.182 0.000 2.805 626 E HA -0.237 4.111 4.350 -0.003 0.000 0.266 626 E C 0.448 177.113 176.600 0.110 0.000 1.092 626 E CA 0.613 57.109 56.400 0.160 0.000 0.781 626 E CB -0.723 29.050 29.700 0.122 0.000 1.379 626 E HN 0.427 nan 8.360 nan 0.000 0.433 627 K N 1.727 122.195 120.400 0.113 0.000 2.143 627 K HA 0.176 4.494 4.320 -0.003 0.000 0.272 627 K C -0.485 176.079 176.600 -0.059 0.000 1.001 627 K CA -0.591 55.701 56.287 0.007 0.000 0.915 627 K CB 0.850 33.338 32.500 -0.021 0.000 1.047 627 K HN -0.188 nan 8.250 nan 0.000 0.458 628 D N 2.812 123.119 120.400 -0.154 0.000 2.414 628 D HA 0.105 4.743 4.640 -0.003 0.000 0.242 628 D C -0.425 175.622 176.300 -0.421 0.000 1.129 628 D CA 0.531 54.410 54.000 -0.203 0.000 0.885 628 D CB 0.420 41.015 40.800 -0.342 0.000 1.198 628 D HN 0.379 nan 8.370 nan 0.000 0.437 629 H N 1.483 120.525 119.070 -0.045 0.000 2.600 629 H HA 0.311 4.865 4.556 -0.003 0.000 0.357 629 H C -2.275 173.058 175.328 0.008 0.000 1.106 629 H CA -1.754 54.261 56.048 -0.054 0.000 1.193 629 H CB 1.898 31.601 29.762 -0.097 0.000 1.594 629 H HN 0.200 nan 8.280 nan 0.000 0.526 630 P HA -0.014 nan 4.420 nan 0.000 0.271 630 P C 0.278 177.647 177.300 0.116 0.000 1.216 630 P CA -0.109 63.056 63.100 0.109 0.000 0.776 630 P CB 0.693 32.434 31.700 0.069 0.000 0.881 631 T N -0.628 114.009 114.554 0.138 0.000 2.927 631 T HA 0.247 4.596 4.350 -0.003 0.000 0.281 631 T C 1.199 175.963 174.700 0.107 0.000 0.998 631 T CA -0.688 61.466 62.100 0.090 0.000 1.019 631 T CB 0.613 69.486 68.868 0.008 0.000 1.061 631 T HN 0.163 nan 8.240 nan 0.000 0.518 632 I N 1.180 121.813 120.570 0.105 0.000 2.335 632 I HA -0.052 4.116 4.170 -0.003 0.000 0.251 632 I C 2.045 177.957 176.117 -0.342 0.000 1.129 632 I CA 1.243 62.439 61.300 -0.172 0.000 1.402 632 I CB -0.596 37.161 38.000 -0.405 0.000 1.069 632 I HN 0.795 nan 8.210 nan 0.000 0.424 633 L N 0.165 121.230 121.223 -0.263 0.000 1.994 633 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 633 L C 2.415 179.273 176.870 -0.021 0.000 1.071 633 L CA 1.757 56.526 54.840 -0.118 0.000 0.745 633 L CB -0.557 41.536 42.059 0.057 0.000 0.892 633 L HN 0.264 nan 8.230 nan 0.000 0.431 634 E N -0.299 119.908 120.200 0.012 0.000 2.070 634 E HA -0.307 4.041 4.350 -0.003 0.000 0.197 634 E C 2.167 178.779 176.600 0.020 0.000 1.004 634 E CA 2.117 58.541 56.400 0.041 0.000 0.805 634 E CB -0.288 29.459 29.700 0.078 0.000 0.744 634 E HN 0.573 nan 8.360 nan 0.000 0.451 635 M N 0.231 119.830 119.600 -0.000 0.000 2.229 635 M HA -0.106 4.372 4.480 -0.003 0.000 0.264 635 M C 2.448 178.729 176.300 -0.031 0.000 1.063 635 M CA 1.284 56.575 55.300 -0.014 0.000 1.114 635 M CB -0.140 32.446 32.600 -0.023 0.000 1.387 635 M HN 0.131 nan 8.290 nan 0.000 0.420 636 A N 0.386 123.174 122.820 -0.052 0.000 1.898 636 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 636 A C 2.183 179.785 177.584 0.030 0.000 1.181 636 A CA 1.433 53.461 52.037 -0.015 0.000 0.620 636 A CB -0.440 18.565 19.000 0.008 0.000 0.819 636 A HN 0.356 nan 8.150 nan 0.000 0.442 637 K N -0.405 120.017 120.400 0.037 0.000 1.985 637 K HA -0.124 4.194 4.320 -0.003 0.000 0.210 637 K C 2.320 178.938 176.600 0.031 0.000 1.047 637 K CA 1.213 57.527 56.287 0.046 0.000 0.932 637 K CB -0.379 32.148 32.500 0.046 0.000 0.716 637 K HN 0.411 nan 8.250 nan 0.000 0.439 638 A N 1.137 123.971 122.820 0.023 0.000 1.997 638 A HA -0.192 4.126 4.320 -0.003 0.000 0.221 638 A C 2.150 179.743 177.584 0.015 0.000 1.172 638 A CA 2.115 54.163 52.037 0.018 0.000 0.645 638 A CB -0.561 18.449 19.000 0.016 0.000 0.813 638 A HN 0.424 nan 8.150 nan 0.000 0.454 639 A N -2.410 120.418 122.820 0.013 0.000 2.208 639 A HA 0.413 4.732 4.320 -0.003 0.000 0.209 639 A C 1.820 179.416 177.584 0.020 0.000 1.161 639 A CA 1.222 53.266 52.037 0.012 0.000 0.782 639 A CB -0.702 18.299 19.000 0.001 0.000 0.816 639 A HN 1.915 nan 8.150 nan 0.000 0.477 640 G N -1.578 107.239 108.800 0.028 0.000 2.176 640 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.232 640 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.232 640 G C 0.116 175.046 174.900 0.050 0.000 0.986 640 G CA 0.101 45.222 45.100 0.034 0.000 0.643 640 G HN 0.351 nan 8.290 nan 0.000 0.522 641 L N 0.882 122.143 121.223 0.063 0.000 2.453 641 L HA 0.634 4.972 4.340 -0.003 0.000 0.261 641 L C 1.274 178.216 176.870 0.120 0.000 1.179 641 L CA -0.107 54.792 54.840 0.099 0.000 0.813 641 L CB 1.005 43.129 42.059 0.109 0.000 1.110 641 L HN 0.344 nan 8.230 nan 0.000 0.466 642 A N 1.194 124.111 122.820 0.162 0.000 2.322 642 A HA 0.575 4.894 4.320 -0.003 0.000 0.269 642 A C 0.026 177.730 177.584 0.200 0.000 1.094 642 A CA -0.199 51.922 52.037 0.139 0.000 0.807 642 A CB 0.537 19.598 19.000 0.101 0.000 1.047 642 A HN 0.744 nan 8.150 nan 0.000 0.487 643 T N -1.144 113.499 114.554 0.148 0.000 2.886 643 T HA 0.728 5.077 4.350 -0.003 0.000 0.292 643 T C -0.291 174.482 174.700 0.121 0.000 1.012 643 T CA -0.007 62.210 62.100 0.194 0.000 0.982 643 T CB 1.689 70.678 68.868 0.201 0.000 1.018 643 T HN 1.545 nan 8.240 nan 0.000 0.451 644 G N 1.145 110.023 108.800 0.129 0.000 2.620 644 G HA2 0.584 4.543 3.960 -0.003 0.000 0.301 644 G HA3 0.584 4.543 3.960 -0.003 0.000 0.301 644 G C -1.642 173.301 174.900 0.072 0.000 1.347 644 G CA -0.842 44.290 45.100 0.053 0.000 0.971 644 G HN 0.769 nan 8.290 nan 0.000 0.488 645 N N 0.862 119.600 118.700 0.063 0.000 2.581 645 N HA 0.478 5.216 4.740 -0.003 0.000 0.279 645 N C -1.337 174.202 175.510 0.049 0.000 1.124 645 N CA -0.234 52.863 53.050 0.077 0.000 0.833 645 N CB 1.911 40.461 38.487 0.106 0.000 1.338 645 N HN 0.279 nan 8.380 nan 0.000 0.533 646 V N 1.251 121.184 119.914 0.032 0.000 2.680 646 V HA 0.794 4.912 4.120 -0.003 0.000 0.309 646 V C -0.258 175.856 176.094 0.032 0.000 1.052 646 V CA -0.592 61.725 62.300 0.030 0.000 0.908 646 V CB 1.737 33.561 31.823 0.002 0.000 1.001 646 V HN 0.640 nan 8.190 nan 0.000 0.431 647 S N 1.349 117.075 115.700 0.043 0.000 2.547 647 S HA 0.423 4.891 4.470 -0.003 0.000 0.270 647 S C 0.474 175.101 174.600 0.045 0.000 1.150 647 S CA 0.214 58.438 58.200 0.039 0.000 0.850 647 S CB 2.136 65.366 63.200 0.051 0.000 1.118 647 S HN 1.007 nan 8.310 nan 0.000 0.461 648 T N 0.582 115.153 114.554 0.028 0.000 3.107 648 T HA 0.574 4.922 4.350 -0.003 0.000 0.249 648 T C 0.724 175.451 174.700 0.045 0.000 1.096 648 T CA 0.372 62.490 62.100 0.030 0.000 1.012 648 T CB -0.021 68.845 68.868 -0.002 0.000 0.977 648 T HN 0.777 nan 8.240 nan 0.000 0.527 649 A N 1.151 124.002 122.820 0.051 0.000 2.298 649 A HA 0.575 4.893 4.320 -0.003 0.000 0.302 649 A C 0.029 177.647 177.584 0.056 0.000 1.177 649 A CA -0.884 51.190 52.037 0.061 0.000 0.912 649 A CB 0.404 19.446 19.000 0.070 0.000 1.331 649 A HN 0.472 nan 8.150 nan 0.000 0.504 650 E N -0.291 119.945 120.200 0.060 0.000 2.465 650 E HA 0.037 4.385 4.350 -0.003 0.000 0.260 650 E C 0.332 176.920 176.600 -0.020 0.000 0.980 650 E CA -0.011 56.411 56.400 0.037 0.000 0.927 650 E CB 0.316 30.056 29.700 0.067 0.000 0.934 650 E HN 0.503 nan 8.360 nan 0.000 0.459 651 L N 3.028 124.239 121.223 -0.018 0.000 2.456 651 L HA -0.206 4.132 4.340 -0.003 0.000 0.224 651 L C 1.686 178.476 176.870 -0.135 0.000 1.148 651 L CA 0.950 55.771 54.840 -0.032 0.000 0.825 651 L CB -0.137 41.937 42.059 0.026 0.000 0.937 651 L HN 0.516 nan 8.230 nan 0.000 0.450 652 Q N -1.146 118.471 119.800 -0.305 0.000 2.424 652 Q HA 0.013 4.351 4.340 -0.003 0.000 0.204 652 Q C 0.405 176.082 176.000 -0.539 0.000 0.933 652 Q CA 0.065 55.518 55.803 -0.582 0.000 0.929 652 Q CB -0.033 28.014 28.738 -1.152 0.000 1.037 652 Q HN 0.238 nan 8.270 nan 0.000 0.511 653 D N -0.365 119.872 120.400 -0.271 0.000 2.378 653 D HA 0.076 4.714 4.640 -0.003 0.000 0.238 653 D C 0.979 177.268 176.300 -0.018 0.000 1.180 653 D CA 0.588 54.566 54.000 -0.037 0.000 0.895 653 D CB 0.820 41.658 40.800 0.063 0.000 1.192 653 D HN 0.138 nan 8.370 nan 0.000 0.438 654 A N 2.202 125.048 122.820 0.043 0.000 1.884 654 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 654 A C 2.136 179.718 177.584 -0.003 0.000 1.197 654 A CA 2.719 54.766 52.037 0.016 0.000 0.637 654 A CB -1.190 17.836 19.000 0.043 0.000 0.827 654 A HN 0.726 nan 8.150 nan 0.000 0.450 655 T N 0.525 115.118 114.554 0.065 0.000 2.607 655 T HA -0.112 4.237 4.350 -0.003 0.000 0.267 655 T C -0.097 174.666 174.700 0.105 0.000 1.049 655 T CA 1.869 64.041 62.100 0.120 0.000 1.162 655 T CB -1.356 67.644 68.868 0.219 0.000 0.863 655 T HN 0.552 nan 8.240 nan 0.000 0.424 656 P HA 0.152 nan 4.420 nan 0.000 0.220 656 P C 1.462 178.766 177.300 0.007 0.000 1.152 656 P CA 1.139 64.278 63.100 0.064 0.000 0.812 656 P CB -0.215 31.511 31.700 0.042 0.000 0.792 657 A N 1.075 123.867 122.820 -0.045 0.000 1.933 657 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 657 A C 2.472 179.980 177.584 -0.126 0.000 1.175 657 A CA 2.089 54.068 52.037 -0.096 0.000 0.628 657 A CB -1.595 17.328 19.000 -0.127 0.000 0.814 657 A HN 0.215 nan 8.150 nan 0.000 0.444 658 A N -0.450 122.286 122.820 -0.140 0.000 2.076 658 A HA -0.056 4.263 4.320 -0.003 0.000 0.220 658 A C 2.032 179.497 177.584 -0.198 0.000 1.160 658 A CA 1.478 53.386 52.037 -0.215 0.000 0.653 658 A CB -0.526 18.294 19.000 -0.299 0.000 0.801 658 A HN 0.506 nan 8.150 nan 0.000 0.455 659 L N -0.787 120.383 121.223 -0.087 0.000 2.341 659 L HA -0.039 4.300 4.340 -0.003 0.000 0.214 659 L C 1.851 178.687 176.870 -0.057 0.000 1.115 659 L CA 1.112 55.937 54.840 -0.024 0.000 0.820 659 L CB 0.101 42.225 42.059 0.108 0.000 0.944 659 L HN 0.453 nan 8.230 nan 0.000 0.452 660 V N -5.357 114.498 119.914 -0.098 0.000 3.398 660 V HA 0.566 4.685 4.120 -0.003 0.000 0.298 660 V C 0.407 176.410 176.094 -0.151 0.000 1.496 660 V CA -0.050 62.205 62.300 -0.075 0.000 1.044 660 V CB 0.206 32.021 31.823 -0.013 0.000 0.880 660 V HN 0.082 nan 8.190 nan 0.000 0.443 661 A N 0.239 122.877 122.820 -0.304 0.000 2.435 661 A HA 0.861 5.179 4.320 -0.003 0.000 0.304 661 A C -1.035 176.221 177.584 -0.546 0.000 1.064 661 A CA -0.506 51.356 52.037 -0.292 0.000 0.727 661 A CB 1.142 20.051 19.000 -0.151 0.000 1.284 661 A HN 0.528 nan 8.150 nan 0.000 0.415 662 H N 1.541 120.588 119.070 -0.037 0.000 2.953 662 H HA 0.494 5.048 4.556 -0.003 0.000 0.290 662 H C -0.895 174.418 175.328 -0.024 0.000 1.113 662 H CA -0.371 55.655 56.048 -0.037 0.000 1.454 662 H CB 1.126 30.869 29.762 -0.031 0.000 1.525 662 H HN 0.753 nan 8.280 nan 0.000 0.505 663 V N 0.296 120.236 119.914 0.043 0.000 2.925 663 V HA 0.370 4.488 4.120 -0.003 0.000 0.311 663 V C 1.106 177.222 176.094 0.036 0.000 1.104 663 V CA -0.637 61.685 62.300 0.036 0.000 0.954 663 V CB 2.061 33.897 31.823 0.021 0.000 1.022 663 V HN 0.687 nan 8.190 nan 0.000 0.427 664 T N -0.608 113.989 114.554 0.071 0.000 3.085 664 T HA 0.166 4.514 4.350 -0.003 0.000 0.263 664 T C 0.797 175.580 174.700 0.139 0.000 1.127 664 T CA 0.979 63.160 62.100 0.134 0.000 1.103 664 T CB -0.106 68.851 68.868 0.148 0.000 0.921 664 T HN 1.204 nan 8.240 nan 0.000 0.510 665 S N 0.759 116.504 115.700 0.075 0.000 2.614 665 S HA 0.384 4.852 4.470 -0.003 0.000 0.288 665 S C 1.008 175.633 174.600 0.042 0.000 1.137 665 S CA -1.072 57.166 58.200 0.064 0.000 0.992 665 S CB 1.358 64.593 63.200 0.058 0.000 1.026 665 S HN 0.489 nan 8.310 nan 0.000 0.486 666 R N 3.562 124.083 120.500 0.034 0.000 2.241 666 R HA 0.005 4.343 4.340 -0.003 0.000 0.224 666 R C 1.023 177.407 176.300 0.140 0.000 1.101 666 R CA 1.144 57.281 56.100 0.062 0.000 0.995 666 R CB -0.351 29.980 30.300 0.050 0.000 0.870 666 R HN 0.485 nan 8.270 nan 0.000 0.463 667 K N 0.480 120.922 120.400 0.070 0.000 2.439 667 K HA 0.045 4.363 4.320 -0.003 0.000 0.197 667 K C 0.289 176.925 176.600 0.060 0.000 1.041 667 K CA 0.447 56.739 56.287 0.008 0.000 0.970 667 K CB 0.148 32.618 32.500 -0.050 0.000 0.773 667 K HN 0.173 nan 8.250 nan 0.000 0.479 668 c N 2.447 121.113 118.600 0.110 0.000 3.506 668 c HA 0.086 4.654 4.570 -0.003 0.000 0.578 668 c C 1.371 175.559 174.090 0.163 0.000 1.153 668 c CA -0.761 55.626 56.329 0.098 0.000 1.248 668 c CB -2.335 40.206 42.510 0.052 0.000 1.532 668 c HN 0.359 nan 8.230 nan 0.000 0.646 669 Y N 1.730 121.998 120.300 -0.054 0.000 2.097 669 Y HA 0.069 4.617 4.550 -0.003 0.000 0.282 669 Y C 1.873 177.709 175.900 -0.107 0.000 1.152 669 Y CA 1.672 59.726 58.100 -0.076 0.000 1.136 669 Y CB -0.657 37.764 38.460 -0.066 0.000 0.975 669 Y HN 0.514 nan 8.280 nan 0.000 0.498 670 G N -3.203 105.650 108.800 0.087 0.000 2.798 670 G HA2 0.387 4.346 3.960 -0.003 0.000 0.286 670 G HA3 0.387 4.346 3.960 -0.003 0.000 0.286 670 G C -2.169 172.727 174.900 -0.006 0.000 1.389 670 G CA -1.161 43.932 45.100 -0.012 0.000 0.894 670 G HN -0.230 nan 8.290 nan 0.000 0.488 671 P HA -0.223 nan 4.420 nan 0.000 0.217 671 P C 2.321 179.620 177.300 -0.002 0.000 1.162 671 P CA 2.895 65.990 63.100 -0.008 0.000 0.901 671 P CB 0.061 31.756 31.700 -0.008 0.000 0.793 672 S N -0.413 115.285 115.700 -0.003 0.000 2.359 672 S HA -0.180 4.288 4.470 -0.003 0.000 0.224 672 S C 2.157 176.754 174.600 -0.006 0.000 1.035 672 S CA 1.477 59.674 58.200 -0.004 0.000 1.018 672 S CB -1.608 61.588 63.200 -0.006 0.000 0.876 672 S HN 0.181 nan 8.310 nan 0.000 0.448 673 A N 1.563 124.381 122.820 -0.004 0.000 1.968 673 A HA 0.056 4.374 4.320 -0.003 0.000 0.217 673 A C 2.349 179.933 177.584 0.001 0.000 1.169 673 A CA 1.635 53.666 52.037 -0.010 0.000 0.638 673 A CB -1.301 17.691 19.000 -0.015 0.000 0.812 673 A HN 0.527 nan 8.150 nan 0.000 0.446 674 T N 0.112 114.671 114.554 0.009 0.000 2.737 674 T HA -0.104 4.245 4.350 -0.003 0.000 0.265 674 T C 2.216 176.921 174.700 0.008 0.000 1.038 674 T CA 1.718 63.825 62.100 0.012 0.000 1.144 674 T CB -0.341 68.534 68.868 0.013 0.000 0.866 674 T HN 0.458 nan 8.240 nan 0.000 0.434 675 S N 0.828 116.531 115.700 0.005 0.000 2.400 675 S HA -0.145 4.323 4.470 -0.003 0.000 0.232 675 S C 2.036 176.636 174.600 0.000 0.000 1.025 675 S CA 1.284 59.486 58.200 0.003 0.000 0.993 675 S CB -0.205 62.996 63.200 0.002 0.000 0.808 675 S HN 0.621 nan 8.310 nan 0.000 0.478 676 E N 0.723 120.922 120.200 -0.002 0.000 2.057 676 E HA -0.032 4.316 4.350 -0.003 0.000 0.190 676 E C 1.644 178.241 176.600 -0.005 0.000 0.969 676 E CA 0.649 57.045 56.400 -0.006 0.000 0.812 676 E CB 0.104 29.797 29.700 -0.012 0.000 0.777 676 E HN 0.290 nan 8.360 nan 0.000 0.455 677 K N -0.662 119.737 120.400 -0.002 0.000 2.334 677 K HA 0.138 4.456 4.320 -0.003 0.000 0.195 677 K C 0.486 177.093 176.600 0.012 0.000 1.045 677 K CA 0.277 56.565 56.287 0.001 0.000 1.004 677 K CB 0.921 33.420 32.500 -0.002 0.000 0.837 677 K HN 0.117 nan 8.250 nan 0.000 0.510 678 c N 2.485 121.094 118.600 0.016 0.000 3.401 678 c HA 0.280 4.848 4.570 -0.003 0.000 0.204 678 c C -1.803 172.298 174.090 0.018 0.000 1.522 678 c CA -1.305 55.038 56.329 0.022 0.000 1.409 678 c CB 0.407 42.935 42.510 0.030 0.000 1.967 678 c HN 0.153 nan 8.230 nan 0.000 0.496 679 P HA -0.141 nan 4.420 nan 0.000 0.214 679 P C 1.826 179.133 177.300 0.012 0.000 1.163 679 P CA 2.135 65.240 63.100 0.009 0.000 0.889 679 P CB 0.067 31.771 31.700 0.005 0.000 0.790 680 G N -1.106 107.702 108.800 0.014 0.000 2.479 680 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.220 680 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.220 680 G C 1.215 176.126 174.900 0.018 0.000 1.115 680 G CA 1.002 46.110 45.100 0.015 0.000 0.757 680 G HN 0.366 nan 8.290 nan 0.000 0.560 681 N N 0.071 118.785 118.700 0.022 0.000 2.325 681 N HA 0.342 5.080 4.740 -0.003 0.000 0.182 681 N C 0.987 176.509 175.510 0.021 0.000 1.088 681 N CA 0.113 53.178 53.050 0.025 0.000 0.879 681 N CB 0.365 38.871 38.487 0.032 0.000 0.983 681 N HN 0.297 nan 8.380 nan 0.000 0.471 682 A N 0.869 123.699 122.820 0.017 0.000 2.546 682 A HA -0.023 4.296 4.320 -0.003 0.000 0.243 682 A C 1.262 178.856 177.584 0.017 0.000 1.063 682 A CA -0.173 51.872 52.037 0.015 0.000 0.757 682 A CB 0.093 19.100 19.000 0.011 0.000 0.991 682 A HN 0.239 nan 8.150 nan 0.000 0.503 683 L N 2.030 123.265 121.223 0.020 0.000 2.079 683 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 683 L C 2.681 179.563 176.870 0.020 0.000 1.081 683 L CA 2.725 57.580 54.840 0.026 0.000 0.752 683 L CB -0.720 41.361 42.059 0.037 0.000 0.896 683 L HN 0.926 nan 8.230 nan 0.000 0.433 684 E N -0.112 120.098 120.200 0.016 0.000 2.051 684 E HA -0.289 4.059 4.350 -0.003 0.000 0.192 684 E C 1.626 178.231 176.600 0.008 0.000 0.991 684 E CA 1.493 57.900 56.400 0.011 0.000 0.799 684 E CB -0.594 29.111 29.700 0.009 0.000 0.748 684 E HN 0.325 nan 8.360 nan 0.000 0.449 685 K N 0.393 120.798 120.400 0.008 0.000 2.632 685 K HA 0.132 4.450 4.320 -0.003 0.000 0.196 685 K C 0.793 177.397 176.600 0.006 0.000 1.023 685 K CA 0.701 56.991 56.287 0.005 0.000 1.098 685 K CB -0.277 32.226 32.500 0.005 0.000 0.862 685 K HN 0.484 nan 8.250 nan 0.000 0.504 686 G N -0.687 108.118 108.800 0.008 0.000 2.136 686 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.242 686 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.242 686 G C 0.435 175.340 174.900 0.009 0.000 0.989 686 G CA -0.184 44.920 45.100 0.007 0.000 0.682 686 G HN 0.556 nan 8.290 nan 0.000 0.522 687 G N -1.013 107.795 108.800 0.014 0.000 2.557 687 G HA2 0.554 4.512 3.960 -0.003 0.000 0.292 687 G HA3 0.554 4.512 3.960 -0.003 0.000 0.292 687 G C 0.851 175.765 174.900 0.023 0.000 1.237 687 G CA 0.113 45.223 45.100 0.016 0.000 0.978 687 G HN 0.267 nan 8.290 nan 0.000 0.498 688 K N -0.629 119.786 120.400 0.025 0.000 2.283 688 K HA 0.227 4.545 4.320 -0.003 0.000 0.202 688 K C 1.254 177.878 176.600 0.040 0.000 1.048 688 K CA 1.076 57.384 56.287 0.035 0.000 0.948 688 K CB -0.104 32.422 32.500 0.043 0.000 0.742 688 K HN 0.957 nan 8.250 nan 0.000 0.458 689 G N 0.136 108.955 108.800 0.032 0.000 2.408 689 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.682 689 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.682 689 G C -0.494 174.411 174.900 0.010 0.000 1.303 689 G CA -0.492 44.621 45.100 0.022 0.000 0.966 689 G HN 0.200 nan 8.290 nan 0.000 0.560 690 S N -0.965 114.730 115.700 -0.008 0.000 2.606 690 S HA 0.484 4.952 4.470 -0.003 0.000 0.257 690 S C 1.818 176.389 174.600 -0.048 0.000 1.327 690 S CA 0.212 58.399 58.200 -0.022 0.000 0.984 690 S CB 0.804 63.981 63.200 -0.037 0.000 0.941 690 S HN 0.943 nan 8.310 nan 0.000 0.576 691 I N 0.843 121.376 120.570 -0.062 0.000 2.208 691 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 691 I C 2.671 178.694 176.117 -0.157 0.000 1.097 691 I CA 1.682 62.918 61.300 -0.106 0.000 1.363 691 I CB -0.854 37.061 38.000 -0.141 0.000 1.051 691 I HN 0.752 nan 8.210 nan 0.000 0.413 692 T N -0.164 114.252 114.554 -0.229 0.000 2.821 692 T HA -0.156 4.193 4.350 -0.003 0.000 0.267 692 T C 1.719 176.264 174.700 -0.259 0.000 1.046 692 T CA 1.210 63.097 62.100 -0.354 0.000 1.139 692 T CB -0.211 68.294 68.868 -0.605 0.000 0.871 692 T HN 0.406 nan 8.240 nan 0.000 0.454 693 E N 1.094 121.190 120.200 -0.173 0.000 2.077 693 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 693 E C 2.499 179.068 176.600 -0.052 0.000 0.989 693 E CA 0.935 57.275 56.400 -0.099 0.000 0.800 693 E CB -0.094 29.579 29.700 -0.044 0.000 0.746 693 E HN 0.551 nan 8.360 nan 0.000 0.452 694 Q N 0.420 120.197 119.800 -0.037 0.000 2.167 694 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 694 Q C 2.395 178.396 176.000 0.001 0.000 0.970 694 Q CA 0.629 56.435 55.803 0.005 0.000 0.855 694 Q CB -0.088 28.662 28.738 0.020 0.000 0.911 694 Q HN 0.312 nan 8.270 nan 0.000 0.438 695 L N 0.625 121.823 121.223 -0.042 0.000 2.042 695 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 695 L C 2.027 178.907 176.870 0.017 0.000 1.076 695 L CA 1.174 56.002 54.840 -0.021 0.000 0.749 695 L CB -0.111 41.913 42.059 -0.060 0.000 0.893 695 L HN 0.224 nan 8.230 nan 0.000 0.432 696 L N -0.050 121.156 121.223 -0.028 0.000 2.093 696 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 696 L C 2.282 179.225 176.870 0.121 0.000 1.085 696 L CA 0.969 55.808 54.840 -0.000 0.000 0.755 696 L CB -0.791 41.199 42.059 -0.116 0.000 0.904 696 L HN 0.428 nan 8.230 nan 0.000 0.435 697 N N 0.656 119.397 118.700 0.069 0.000 2.171 697 N HA -0.113 4.625 4.740 -0.003 0.000 0.184 697 N C 1.931 177.498 175.510 0.095 0.000 1.021 697 N CA 1.402 54.503 53.050 0.084 0.000 0.854 697 N CB -0.415 38.118 38.487 0.077 0.000 0.994 697 N HN 0.256 nan 8.380 nan 0.000 0.426 698 A N 0.929 123.805 122.820 0.093 0.000 1.978 698 A HA -0.109 4.210 4.320 -0.003 0.000 0.220 698 A C 1.046 178.689 177.584 0.098 0.000 1.170 698 A CA 0.893 52.984 52.037 0.090 0.000 0.636 698 A CB -0.606 18.442 19.000 0.080 0.000 0.810 698 A HN 0.383 nan 8.150 nan 0.000 0.448 699 R N -1.883 118.706 120.500 0.149 0.000 3.205 699 R HA -0.172 4.166 4.340 -0.003 0.000 0.249 699 R C 0.119 176.466 176.300 0.079 0.000 0.937 699 R CA 0.120 56.293 56.100 0.121 0.000 0.641 699 R CB -1.966 28.342 30.300 0.012 0.000 1.114 699 R HN 0.844 nan 8.270 nan 0.000 0.451 700 A N 0.754 123.649 122.820 0.124 0.000 2.407 700 A HA 0.107 4.425 4.320 -0.003 0.000 0.248 700 A C 1.115 178.740 177.584 0.067 0.000 1.082 700 A CA 0.012 52.108 52.037 0.099 0.000 0.785 700 A CB 0.325 19.395 19.000 0.116 0.000 1.020 700 A HN 0.528 nan 8.150 nan 0.000 0.489 701 D N 0.020 120.444 120.400 0.040 0.000 2.123 701 D HA -0.061 4.577 4.640 -0.003 0.000 0.196 701 D C 0.135 176.439 176.300 0.007 0.000 0.992 701 D CA 1.687 55.688 54.000 0.002 0.000 0.833 701 D CB -0.035 40.759 40.800 -0.010 0.000 0.954 701 D HN 0.229 nan 8.370 nan 0.000 0.455 702 V N 0.467 120.393 119.914 0.019 0.000 2.623 702 V HA 0.284 4.403 4.120 -0.003 0.000 0.304 702 V C -0.474 175.640 176.094 0.034 0.000 1.054 702 V CA -0.578 61.730 62.300 0.012 0.000 0.882 702 V CB 2.333 34.136 31.823 -0.033 0.000 1.002 702 V HN -0.137 nan 8.190 nan 0.000 0.424 703 T N 6.521 121.097 114.554 0.036 0.000 2.890 703 T HA 0.719 5.067 4.350 -0.003 0.000 0.295 703 T C -0.769 173.926 174.700 -0.009 0.000 0.993 703 T CA -0.331 61.785 62.100 0.028 0.000 0.979 703 T CB 0.868 69.758 68.868 0.037 0.000 0.967 703 T HN 0.410 nan 8.240 nan 0.000 0.441 704 L N 2.630 123.868 121.223 0.026 0.000 2.438 704 L HA 0.905 5.244 4.340 -0.003 0.000 0.270 704 L C 0.475 177.409 176.870 0.107 0.000 0.972 704 L CA -0.661 54.228 54.840 0.082 0.000 0.831 704 L CB 2.036 44.232 42.059 0.227 0.000 1.273 704 L HN 0.897 nan 8.230 nan 0.000 0.405 705 G N 1.263 110.127 108.800 0.107 0.000 2.356 705 G HA2 0.486 4.444 3.960 -0.003 0.000 0.281 705 G HA3 0.486 4.444 3.960 -0.003 0.000 0.281 705 G C -0.920 174.032 174.900 0.087 0.000 1.246 705 G CA 0.031 45.207 45.100 0.126 0.000 0.889 705 G HN 0.773 nan 8.290 nan 0.000 0.486 706 G N -2.067 106.775 108.800 0.070 0.000 2.641 706 G HA2 0.619 4.577 3.960 -0.003 0.000 0.239 706 G HA3 0.619 4.577 3.960 -0.003 0.000 0.239 706 G C 1.041 175.965 174.900 0.039 0.000 1.402 706 G CA 0.525 45.657 45.100 0.054 0.000 1.046 706 G HN 2.358 nan 8.290 nan 0.000 0.565 707 G N -2.132 106.707 108.800 0.065 0.000 2.165 707 G HA2 0.154 4.112 3.960 -0.003 0.000 0.226 707 G HA3 0.154 4.112 3.960 -0.003 0.000 0.226 707 G C 1.076 176.092 174.900 0.194 0.000 1.035 707 G CA 0.990 46.156 45.100 0.109 0.000 0.744 707 G HN 1.546 nan 8.290 nan 0.000 0.501 708 A N -0.128 122.753 122.820 0.102 0.000 1.933 708 A HA 0.086 4.404 4.320 -0.003 0.000 0.218 708 A C 2.216 179.911 177.584 0.184 0.000 1.175 708 A CA 2.328 54.421 52.037 0.093 0.000 0.628 708 A CB -0.364 18.619 19.000 -0.028 0.000 0.814 708 A HN 0.566 nan 8.150 nan 0.000 0.444 709 K N -0.876 119.600 120.400 0.128 0.000 2.030 709 K HA -0.241 4.077 4.320 -0.003 0.000 0.222 709 K C 2.002 178.667 176.600 0.109 0.000 1.056 709 K CA 2.396 58.745 56.287 0.105 0.000 0.957 709 K CB -0.635 31.920 32.500 0.092 0.000 0.727 709 K HN 0.487 nan 8.250 nan 0.000 0.452 710 T N 0.536 115.152 114.554 0.103 0.000 2.849 710 T HA -0.144 4.205 4.350 -0.003 0.000 0.270 710 T C 1.410 176.074 174.700 -0.061 0.000 1.066 710 T CA 1.306 63.410 62.100 0.008 0.000 1.130 710 T CB -0.283 68.551 68.868 -0.057 0.000 0.864 710 T HN 0.181 nan 8.240 nan 0.000 0.481 711 F N 1.093 121.017 119.950 -0.043 0.000 2.699 711 F HA 0.209 4.734 4.527 -0.003 0.000 0.298 711 F C 2.268 178.040 175.800 -0.046 0.000 1.154 711 F CA 0.132 58.092 58.000 -0.067 0.000 1.457 711 F CB -0.287 38.653 39.000 -0.101 0.000 1.106 711 F HN 0.139 nan 8.300 nan 0.000 0.585 712 A N -0.832 122.058 122.820 0.117 0.000 2.169 712 A HA -0.001 4.317 4.320 -0.003 0.000 0.212 712 A C 1.067 178.673 177.584 0.038 0.000 1.153 712 A CA 0.061 52.139 52.037 0.068 0.000 0.756 712 A CB -0.433 18.599 19.000 0.053 0.000 0.813 712 A HN 0.246 nan 8.150 nan 0.000 0.471 713 E N 0.915 121.126 120.200 0.017 0.000 2.422 713 E HA 0.242 4.590 4.350 -0.003 0.000 0.260 713 E C -0.034 176.569 176.600 0.005 0.000 1.108 713 E CA 0.558 56.957 56.400 -0.000 0.000 0.943 713 E CB 0.489 30.174 29.700 -0.024 0.000 0.961 713 E HN 0.450 nan 8.360 nan 0.000 0.443 714 T N -1.472 113.088 114.554 0.011 0.000 2.859 714 T HA 0.593 4.942 4.350 -0.003 0.000 0.281 714 T C -0.183 174.533 174.700 0.026 0.000 1.005 714 T CA -1.113 61.002 62.100 0.025 0.000 1.025 714 T CB 1.657 70.542 68.868 0.029 0.000 0.977 714 T HN 0.459 nan 8.240 nan 0.000 0.458 715 A N 2.406 125.254 122.820 0.047 0.000 2.450 715 A HA 0.463 4.781 4.320 -0.003 0.000 0.255 715 A C 1.598 179.213 177.584 0.051 0.000 1.096 715 A CA -0.012 52.059 52.037 0.057 0.000 0.778 715 A CB -0.058 19.006 19.000 0.105 0.000 1.031 715 A HN 1.171 nan 8.150 nan 0.000 0.494 716 T N -0.220 114.357 114.554 0.037 0.000 3.043 716 T HA 0.452 4.800 4.350 -0.003 0.000 0.263 716 T C 0.688 175.405 174.700 0.028 0.000 1.094 716 T CA 1.233 63.349 62.100 0.027 0.000 1.127 716 T CB -0.213 68.666 68.868 0.018 0.000 0.905 716 T HN 1.661 nan 8.240 nan 0.000 0.490 717 A N -0.733 122.110 122.820 0.039 0.000 2.593 717 A HA 0.803 5.121 4.320 -0.003 0.000 0.304 717 A C 0.565 178.178 177.584 0.047 0.000 1.233 717 A CA -0.216 51.839 52.037 0.030 0.000 0.661 717 A CB 0.506 19.518 19.000 0.020 0.000 1.338 717 A HN 1.533 nan 8.150 nan 0.000 0.495 718 G N -0.750 108.063 108.800 0.021 0.000 2.741 718 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.222 718 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.222 718 G C 0.583 175.430 174.900 -0.087 0.000 1.364 718 G CA 0.821 45.927 45.100 0.011 0.000 0.866 718 G HN 1.320 nan 8.290 nan 0.000 0.555 719 E N -0.824 119.214 120.200 -0.270 0.000 2.204 719 E HA -0.057 4.291 4.350 -0.003 0.000 0.194 719 E C 1.061 177.250 176.600 -0.685 0.000 0.989 719 E CA 1.346 57.337 56.400 -0.681 0.000 0.824 719 E CB -0.065 28.880 29.700 -1.257 0.000 0.756 719 E HN 0.552 nan 8.360 nan 0.000 0.477 720 W N 2.042 123.351 121.300 0.016 0.000 3.151 720 W HA 0.235 4.895 4.660 -0.001 0.000 0.424 720 W C 0.248 176.774 176.519 0.011 0.000 1.012 720 W CA -0.709 56.646 57.345 0.017 0.000 2.018 720 W CB -0.364 29.111 29.460 0.025 0.000 1.087 720 W HN 0.128 nan 8.180 nan 0.000 0.740 721 Q N -0.021 119.843 119.800 0.107 0.000 2.369 721 Q HA 0.156 4.494 4.340 -0.003 0.000 0.295 721 Q C 1.577 177.622 176.000 0.075 0.000 1.075 721 Q CA 2.075 57.923 55.803 0.075 0.000 0.941 721 Q CB 0.561 29.312 28.738 0.021 0.000 1.260 721 Q HN 0.506 nan 8.270 nan 0.000 0.417 722 G N 2.400 111.238 108.800 0.064 0.000 2.257 722 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.267 722 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.267 722 G C -0.341 174.600 174.900 0.068 0.000 0.984 722 G CA 0.674 45.806 45.100 0.054 0.000 0.626 722 G HN 0.534 nan 8.290 nan 0.000 0.540 723 K N 1.675 122.138 120.400 0.105 0.000 2.143 723 K HA 0.492 4.810 4.320 -0.003 0.000 0.272 723 K C 0.938 177.590 176.600 0.087 0.000 1.001 723 K CA 0.118 56.469 56.287 0.108 0.000 0.915 723 K CB 1.261 33.861 32.500 0.167 0.000 1.047 723 K HN 0.456 nan 8.250 nan 0.000 0.458 724 T N -1.060 113.532 114.554 0.063 0.000 2.795 724 T HA 0.069 4.418 4.350 -0.003 0.000 0.314 724 T C 1.648 176.376 174.700 0.046 0.000 1.069 724 T CA -0.344 61.785 62.100 0.049 0.000 1.071 724 T CB 0.299 69.196 68.868 0.047 0.000 0.988 724 T HN 0.501 nan 8.240 nan 0.000 0.543 725 L N 0.148 121.392 121.223 0.035 0.000 2.201 725 L HA 0.008 4.346 4.340 -0.003 0.000 0.212 725 L C 3.167 180.111 176.870 0.123 0.000 1.105 725 L CA 1.226 56.081 54.840 0.027 0.000 0.775 725 L CB -0.612 41.383 42.059 -0.106 0.000 0.913 725 L HN 0.758 nan 8.230 nan 0.000 0.440 726 R N 0.676 121.264 120.500 0.147 0.000 2.066 726 R HA -0.176 4.162 4.340 -0.003 0.000 0.232 726 R C 2.157 178.450 176.300 -0.011 0.000 1.131 726 R CA 1.562 57.694 56.100 0.054 0.000 0.955 726 R CB -0.000 30.308 30.300 0.014 0.000 0.851 726 R HN 0.360 nan 8.270 nan 0.000 0.432 727 E N 0.047 120.253 120.200 0.009 0.000 2.051 727 E HA -0.279 4.070 4.350 -0.003 0.000 0.192 727 E C 2.028 178.611 176.600 -0.029 0.000 0.991 727 E CA 1.463 57.870 56.400 0.011 0.000 0.799 727 E CB -0.086 29.643 29.700 0.049 0.000 0.748 727 E HN 0.413 nan 8.360 nan 0.000 0.449 728 Q N 0.731 120.490 119.800 -0.070 0.000 2.112 728 Q HA -0.253 4.085 4.340 -0.003 0.000 0.206 728 Q C 2.097 177.894 176.000 -0.338 0.000 0.987 728 Q CA 1.715 57.335 55.803 -0.305 0.000 0.858 728 Q CB -0.161 28.387 28.738 -0.316 0.000 0.905 728 Q HN 0.260 nan 8.270 nan 0.000 0.420 729 A N 0.762 123.474 122.820 -0.179 0.000 1.845 729 A HA -0.251 4.067 4.320 -0.003 0.000 0.215 729 A C 1.996 179.596 177.584 0.028 0.000 1.195 729 A CA 1.743 53.705 52.037 -0.126 0.000 0.616 729 A CB -0.732 18.117 19.000 -0.252 0.000 0.832 729 A HN 0.594 nan 8.150 nan 0.000 0.443 730 Q N -0.618 119.172 119.800 -0.017 0.000 2.135 730 Q HA -0.124 4.214 4.340 -0.003 0.000 0.204 730 Q C 2.362 178.377 176.000 0.025 0.000 0.981 730 Q CA 1.290 57.103 55.803 0.017 0.000 0.856 730 Q CB -0.432 28.304 28.738 -0.003 0.000 0.902 730 Q HN 0.687 nan 8.270 nan 0.000 0.425 731 A N 1.545 124.365 122.820 0.000 0.000 1.940 731 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 731 A C 1.770 179.372 177.584 0.030 0.000 1.176 731 A CA 1.258 53.317 52.037 0.037 0.000 0.631 731 A CB -0.293 18.740 19.000 0.056 0.000 0.814 731 A HN 0.236 nan 8.150 nan 0.000 0.446 732 R N -1.353 119.112 120.500 -0.058 0.000 2.356 732 R HA 0.296 4.634 4.340 -0.003 0.000 0.234 732 R C 1.095 177.374 176.300 -0.034 0.000 0.929 732 R CA 0.489 56.566 56.100 -0.038 0.000 1.084 732 R CB -0.032 30.177 30.300 -0.152 0.000 1.105 732 R HN 0.656 nan 8.270 nan 0.000 0.515 733 G N 0.017 108.815 108.800 -0.003 0.000 2.176 733 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.232 733 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.232 733 G C -0.165 174.685 174.900 -0.083 0.000 0.986 733 G CA -0.513 44.554 45.100 -0.054 0.000 0.643 733 G HN 0.293 nan 8.290 nan 0.000 0.522 734 Y N 1.652 121.907 120.300 -0.074 0.000 2.497 734 Y HA 0.367 4.915 4.550 -0.003 0.000 0.334 734 Y C 1.433 177.285 175.900 -0.078 0.000 1.199 734 Y CA 0.568 58.620 58.100 -0.080 0.000 1.425 734 Y CB 0.559 38.958 38.460 -0.103 0.000 1.291 734 Y HN 0.418 nan 8.280 nan 0.000 0.562 735 Q N 3.486 123.327 119.800 0.068 0.000 2.349 735 Q HA 0.382 4.720 4.340 -0.003 0.000 0.254 735 Q C -1.240 174.757 176.000 -0.005 0.000 0.980 735 Q CA -0.502 55.311 55.803 0.016 0.000 0.924 735 Q CB 0.808 29.541 28.738 -0.008 0.000 1.209 735 Q HN 0.432 nan 8.270 nan 0.000 0.445 736 L N 3.844 125.042 121.223 -0.043 0.000 2.326 736 L HA 0.525 4.864 4.340 -0.003 0.000 0.278 736 L C 0.161 176.964 176.870 -0.112 0.000 1.092 736 L CA -0.696 54.075 54.840 -0.116 0.000 0.810 736 L CB 1.130 43.102 42.059 -0.144 0.000 1.153 736 L HN 0.644 nan 8.230 nan 0.000 0.439 737 V N 0.496 120.308 119.914 -0.171 0.000 2.925 737 V HA 0.700 4.819 4.120 -0.003 0.000 0.311 737 V C 0.138 176.081 176.094 -0.252 0.000 1.104 737 V CA -0.259 61.959 62.300 -0.136 0.000 0.954 737 V CB 1.944 33.748 31.823 -0.031 0.000 1.022 737 V HN 0.843 nan 8.190 nan 0.000 0.427 738 S N 0.424 116.067 115.700 -0.093 0.000 2.893 738 S HA 0.394 4.862 4.470 -0.003 0.000 0.258 738 S C -0.172 174.547 174.600 0.199 0.000 1.034 738 S CA 0.408 58.561 58.200 -0.079 0.000 1.167 738 S CB -0.345 62.814 63.200 -0.067 0.000 1.137 738 S HN 1.396 nan 8.310 nan 0.000 0.650 739 D N -0.538 120.057 120.400 0.325 0.000 2.643 739 D HA 0.695 5.333 4.640 -0.003 0.000 0.283 739 D C 0.913 177.321 176.300 0.180 0.000 1.242 739 D CA -0.232 53.928 54.000 0.267 0.000 0.863 739 D CB 0.871 41.740 40.800 0.115 0.000 1.382 739 D HN 0.008 nan 8.370 nan 0.000 0.444 740 A N 0.285 123.102 122.820 -0.006 0.000 1.873 740 A HA 0.216 4.534 4.320 -0.003 0.000 0.215 740 A C 2.159 179.732 177.584 -0.018 0.000 1.186 740 A CA 2.409 54.396 52.037 -0.084 0.000 0.616 740 A CB -1.364 17.558 19.000 -0.130 0.000 0.823 740 A HN 0.796 nan 8.150 nan 0.000 0.442 741 A N -0.131 122.690 122.820 0.001 0.000 1.902 741 A HA -0.057 4.261 4.320 -0.003 0.000 0.217 741 A C 2.425 180.022 177.584 0.022 0.000 1.181 741 A CA 2.072 54.113 52.037 0.005 0.000 0.623 741 A CB -0.874 18.129 19.000 0.005 0.000 0.818 741 A HN 0.512 nan 8.150 nan 0.000 0.443 742 S N -0.006 115.722 115.700 0.045 0.000 2.353 742 S HA -0.193 4.275 4.470 -0.003 0.000 0.222 742 S C 1.862 176.500 174.600 0.063 0.000 1.035 742 S CA 1.482 59.712 58.200 0.050 0.000 1.025 742 S CB -0.662 62.573 63.200 0.059 0.000 0.902 742 S HN 0.504 nan 8.310 nan 0.000 0.440 743 L N 2.638 123.930 121.223 0.115 0.000 2.013 743 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 743 L C 1.694 178.588 176.870 0.039 0.000 1.073 743 L CA 1.847 56.758 54.840 0.118 0.000 0.753 743 L CB -1.040 41.115 42.059 0.161 0.000 0.890 743 L HN 0.116 nan 8.230 nan 0.000 0.432 744 N N -0.961 117.746 118.700 0.011 0.000 2.223 744 N HA -0.146 4.592 4.740 -0.003 0.000 0.185 744 N C 1.912 177.419 175.510 -0.004 0.000 1.016 744 N CA 1.314 54.359 53.050 -0.008 0.000 0.863 744 N CB -0.264 38.214 38.487 -0.016 0.000 0.983 744 N HN 0.322 nan 8.380 nan 0.000 0.429 745 S N -0.315 115.387 115.700 0.003 0.000 2.419 745 S HA -0.016 4.452 4.470 -0.003 0.000 0.233 745 S C 0.440 175.038 174.600 -0.003 0.000 1.016 745 S CA 0.231 58.431 58.200 0.000 0.000 0.974 745 S CB -0.026 63.176 63.200 0.004 0.000 0.786 745 S HN 0.068 nan 8.310 nan 0.000 0.492 746 V N 2.866 122.779 119.914 -0.001 0.000 2.540 746 V HA 0.062 4.180 4.120 -0.003 0.000 0.297 746 V C 1.465 177.549 176.094 -0.017 0.000 1.024 746 V CA 0.836 63.131 62.300 -0.009 0.000 1.105 746 V CB 0.738 32.557 31.823 -0.006 0.000 0.938 746 V HN 0.538 nan 8.190 nan 0.000 0.482 747 T N 0.265 114.808 114.554 -0.018 0.000 2.985 747 T HA 0.229 4.578 4.350 -0.003 0.000 0.254 747 T C 0.294 174.978 174.700 -0.027 0.000 1.021 747 T CA 0.192 62.279 62.100 -0.021 0.000 0.957 747 T CB 0.100 68.959 68.868 -0.015 0.000 1.047 747 T HN 0.848 nan 8.240 nan 0.000 0.511 748 E N 0.195 120.378 120.200 -0.028 0.000 2.390 748 E HA 0.679 5.027 4.350 -0.003 0.000 0.277 748 E C -1.857 174.720 176.600 -0.038 0.000 0.939 748 E CA -1.608 54.771 56.400 -0.034 0.000 0.769 748 E CB 1.972 31.656 29.700 -0.028 0.000 1.251 748 E HN 0.201 nan 8.360 nan 0.000 0.450 749 A N 2.390 125.183 122.820 -0.046 0.000 2.456 749 A HA 0.674 4.992 4.320 -0.003 0.000 0.288 749 A C -1.379 176.175 177.584 -0.050 0.000 1.042 749 A CA -0.531 51.476 52.037 -0.049 0.000 0.738 749 A CB 0.893 19.863 19.000 -0.050 0.000 1.266 749 A HN 0.862 nan 8.150 nan 0.000 0.407 750 N N 0.625 119.292 118.700 -0.054 0.000 3.308 750 N HA 0.233 4.971 4.740 -0.003 0.000 0.276 750 N C 0.231 175.700 175.510 -0.068 0.000 1.533 750 N CA -0.674 52.348 53.050 -0.047 0.000 0.878 750 N CB 0.338 38.804 38.487 -0.036 0.000 1.566 750 N HN 0.136 nan 8.380 nan 0.000 0.546 751 Q N -0.600 119.167 119.800 -0.055 0.000 2.234 751 Q HA -0.091 4.248 4.340 -0.003 0.000 0.206 751 Q C 1.014 176.957 176.000 -0.095 0.000 0.980 751 Q CA 1.649 57.408 55.803 -0.072 0.000 0.869 751 Q CB -0.240 28.474 28.738 -0.039 0.000 0.912 751 Q HN 0.595 nan 8.270 nan 0.000 0.436 752 Q N 0.329 120.085 119.800 -0.073 0.000 2.020 752 Q HA -0.041 4.297 4.340 -0.003 0.000 0.198 752 Q C 0.619 176.561 176.000 -0.096 0.000 0.974 752 Q CA 1.040 56.802 55.803 -0.069 0.000 0.829 752 Q CB -0.052 28.659 28.738 -0.044 0.000 0.894 752 Q HN 0.060 nan 8.270 nan 0.000 0.433 753 K N 1.570 121.913 120.400 -0.096 0.000 2.679 753 K HA 0.248 4.567 4.320 -0.003 0.000 0.188 753 K C -2.644 173.884 176.600 -0.121 0.000 1.055 753 K CA -2.069 54.155 56.287 -0.105 0.000 1.006 753 K CB 1.377 33.840 32.500 -0.061 0.000 1.317 753 K HN -0.056 nan 8.250 nan 0.000 0.584 754 P HA 0.032 nan 4.420 nan 0.000 0.274 754 P C -0.949 176.326 177.300 -0.042 0.000 1.231 754 P CA -0.684 62.313 63.100 -0.172 0.000 0.790 754 P CB 1.047 32.523 31.700 -0.373 0.000 0.951 755 L N 3.792 125.029 121.223 0.023 0.000 2.282 755 L HA 0.497 4.835 4.340 -0.003 0.000 0.288 755 L C -0.960 175.956 176.870 0.077 0.000 1.033 755 L CA -0.610 54.257 54.840 0.044 0.000 0.807 755 L CB 0.611 42.672 42.059 0.002 0.000 1.209 755 L HN 0.194 nan 8.230 nan 0.000 0.423 756 L N 5.399 126.637 121.223 0.024 0.000 2.388 756 L HA 0.774 5.112 4.340 -0.003 0.000 0.267 756 L C -0.161 176.539 176.870 -0.284 0.000 0.995 756 L CA 0.028 54.795 54.840 -0.122 0.000 0.864 756 L CB 1.250 43.166 42.059 -0.238 0.000 1.216 756 L HN 0.706 nan 8.230 nan 0.000 0.430 757 G N 5.819 114.400 108.800 -0.366 0.000 2.384 757 G HA2 0.547 4.506 3.960 -0.003 0.000 0.316 757 G HA3 0.547 4.506 3.960 -0.003 0.000 0.316 757 G C -0.920 173.406 174.900 -0.956 0.000 1.160 757 G CA -0.451 44.187 45.100 -0.769 0.000 0.936 757 G HN 0.522 nan 8.290 nan 0.000 0.455 758 L N 3.408 124.101 121.223 -0.883 0.000 2.335 758 L HA 0.291 4.629 4.340 -0.003 0.000 0.268 758 L C 0.173 176.757 176.870 -0.478 0.000 1.037 758 L CA -0.704 53.779 54.840 -0.594 0.000 0.895 758 L CB 0.698 42.473 42.059 -0.475 0.000 1.266 758 L HN 0.512 nan 8.230 nan 0.000 0.439 759 F N 1.494 121.405 119.950 -0.066 0.000 2.802 759 F HA 0.309 4.835 4.527 -0.003 0.000 0.300 759 F C 1.252 177.034 175.800 -0.029 0.000 1.168 759 F CA -0.058 57.915 58.000 -0.045 0.000 1.433 759 F CB -0.038 38.939 39.000 -0.039 0.000 1.115 759 F HN 0.477 nan 8.300 nan 0.000 0.582 760 A N -0.877 121.996 122.820 0.089 0.000 2.567 760 A HA 0.409 4.727 4.320 -0.003 0.000 0.291 760 A C 0.002 177.610 177.584 0.040 0.000 1.048 760 A CA -0.674 51.403 52.037 0.067 0.000 0.661 760 A CB 0.191 19.240 19.000 0.082 0.000 1.288 760 A HN -0.084 nan 8.150 nan 0.000 0.424 761 D N 0.121 120.547 120.400 0.043 0.000 2.123 761 D HA 0.132 4.770 4.640 -0.003 0.000 0.200 761 D C 1.426 177.767 176.300 0.068 0.000 0.976 761 D CA 2.225 56.254 54.000 0.049 0.000 0.831 761 D CB 0.030 40.856 40.800 0.043 0.000 0.974 761 D HN 0.699 nan 8.370 nan 0.000 0.469 762 G N 0.107 108.947 108.800 0.067 0.000 3.434 762 G HA2 0.130 4.088 3.960 -0.003 0.000 0.197 762 G HA3 0.130 4.088 3.960 -0.003 0.000 0.197 762 G C 0.136 175.082 174.900 0.077 0.000 1.559 762 G CA -0.355 44.793 45.100 0.081 0.000 0.852 762 G HN -0.012 nan 8.290 nan 0.000 0.682 763 N N 0.812 119.555 118.700 0.072 0.000 2.530 763 N HA 0.283 5.021 4.740 -0.003 0.000 0.277 763 N C 0.245 175.790 175.510 0.057 0.000 1.168 763 N CA -0.025 53.064 53.050 0.065 0.000 0.979 763 N CB 1.123 39.647 38.487 0.062 0.000 1.141 763 N HN 0.280 nan 8.380 nan 0.000 0.459 764 M N 1.530 121.164 119.600 0.057 0.000 2.240 764 M HA 0.150 4.628 4.480 -0.003 0.000 0.317 764 M C -1.866 174.451 176.300 0.029 0.000 1.087 764 M CA -0.969 54.360 55.300 0.048 0.000 1.176 764 M CB -0.269 32.360 32.600 0.047 0.000 1.439 764 M HN 0.211 nan 8.290 nan 0.000 0.452 765 P HA 0.083 nan 4.420 nan 0.000 0.269 765 P C -0.888 176.416 177.300 0.007 0.000 1.209 765 P CA -0.514 62.597 63.100 0.019 0.000 0.776 765 P CB 0.204 31.916 31.700 0.019 0.000 0.876 766 V N 1.336 121.257 119.914 0.012 0.000 2.732 766 V HA 0.290 4.408 4.120 -0.003 0.000 0.297 766 V C 1.622 177.726 176.094 0.017 0.000 1.060 766 V CA -0.321 61.977 62.300 -0.003 0.000 1.038 766 V CB 0.879 32.705 31.823 0.004 0.000 1.003 766 V HN 0.482 nan 8.190 nan 0.000 0.481 767 R N 2.056 122.541 120.500 -0.025 0.000 2.073 767 R HA 0.004 4.342 4.340 -0.003 0.000 0.234 767 R C -0.063 176.401 176.300 0.273 0.000 1.134 767 R CA 1.396 57.504 56.100 0.014 0.000 0.952 767 R CB 0.098 30.250 30.300 -0.246 0.000 0.850 767 R HN 0.763 nan 8.270 nan 0.000 0.433 768 W N 0.609 121.901 121.300 -0.015 0.000 2.666 768 W HA 0.475 5.134 4.660 -0.003 0.000 0.334 768 W C -0.757 175.748 176.519 -0.023 0.000 1.051 768 W CA -0.920 56.414 57.345 -0.018 0.000 1.224 768 W CB 0.599 30.041 29.460 -0.030 0.000 1.405 768 W HN -0.042 nan 8.180 nan 0.000 0.513 769 L N 2.121 123.470 121.223 0.210 0.000 2.333 769 L HA 1.024 5.362 4.340 -0.003 0.000 0.269 769 L C 0.503 177.408 176.870 0.058 0.000 1.010 769 L CA -0.834 54.067 54.840 0.101 0.000 0.818 769 L CB 2.030 44.126 42.059 0.061 0.000 1.306 769 L HN 0.549 nan 8.230 nan 0.000 0.430 770 G N 0.990 109.814 108.800 0.039 0.000 2.601 770 G HA2 0.605 4.563 3.960 -0.003 0.000 0.291 770 G HA3 0.605 4.563 3.960 -0.003 0.000 0.291 770 G C -3.198 171.711 174.900 0.015 0.000 1.456 770 G CA -0.725 44.387 45.100 0.019 0.000 0.804 770 G HN 0.264 nan 8.290 nan 0.000 0.499 771 P HA 0.266 nan 4.420 nan 0.000 0.272 771 P C -0.225 177.076 177.300 0.003 0.000 1.240 771 P CA -0.439 62.667 63.100 0.010 0.000 0.791 771 P CB 0.851 32.560 31.700 0.016 0.000 0.978 772 K N 0.797 121.193 120.400 -0.006 0.000 2.258 772 K HA 0.440 4.759 4.320 -0.003 0.000 0.264 772 K C -0.026 176.566 176.600 -0.012 0.000 1.007 772 K CA -0.539 55.730 56.287 -0.031 0.000 0.941 772 K CB 0.336 32.816 32.500 -0.033 0.000 0.966 772 K HN 0.546 nan 8.250 nan 0.000 0.480 773 A N 1.826 124.625 122.820 -0.035 0.000 2.386 773 A HA 0.291 4.609 4.320 -0.003 0.000 0.248 773 A C -0.066 177.548 177.584 0.051 0.000 1.082 773 A CA 0.030 52.090 52.037 0.039 0.000 0.789 773 A CB 0.228 19.293 19.000 0.109 0.000 1.025 773 A HN 0.849 nan 8.150 nan 0.000 0.490 774 T N -1.548 113.056 114.554 0.083 0.000 2.838 774 T HA 0.500 4.848 4.350 -0.003 0.000 0.292 774 T C -0.527 174.258 174.700 0.141 0.000 1.113 774 T CA -0.528 61.633 62.100 0.100 0.000 1.008 774 T CB 0.673 69.591 68.868 0.082 0.000 1.259 774 T HN 0.638 nan 8.240 nan 0.000 0.520 775 Y N 1.711 122.021 120.300 0.017 0.000 2.632 775 Y HA 0.136 4.685 4.550 -0.003 0.000 0.329 775 Y C 1.281 177.198 175.900 0.027 0.000 1.174 775 Y CA 0.858 58.944 58.100 -0.024 0.000 1.469 775 Y CB -0.513 37.874 38.460 -0.121 0.000 1.242 775 Y HN 1.000 nan 8.280 nan 0.000 0.540 776 H N 2.023 120.806 119.070 -0.478 0.000 2.861 776 H HA -0.232 4.322 4.556 -0.003 0.000 0.289 776 H C 1.480 176.733 175.328 -0.125 0.000 1.176 776 H CA -0.042 55.796 56.048 -0.350 0.000 1.146 776 H CB -1.168 28.344 29.762 -0.416 0.000 1.330 776 H HN 1.005 nan 8.280 nan 0.000 0.379 777 G N 1.218 110.053 108.800 0.058 0.000 2.448 777 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.219 777 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.219 777 G C 1.629 176.552 174.900 0.038 0.000 1.127 777 G CA 0.902 46.036 45.100 0.056 0.000 0.766 777 G HN 0.695 nan 8.290 nan 0.000 0.552 778 N N 0.656 119.370 118.700 0.024 0.000 2.459 778 N HA -0.004 4.734 4.740 -0.003 0.000 0.181 778 N C 1.804 177.307 175.510 -0.011 0.000 1.046 778 N CA 0.860 53.916 53.050 0.010 0.000 0.904 778 N CB -0.095 38.394 38.487 0.002 0.000 0.964 778 N HN 0.421 nan 8.380 nan 0.000 0.444 779 I N 0.795 121.349 120.570 -0.027 0.000 2.685 779 I HA -0.009 4.159 4.170 -0.003 0.000 0.251 779 I C 1.317 177.430 176.117 -0.008 0.000 1.102 779 I CA 0.622 61.896 61.300 -0.044 0.000 1.442 779 I CB -0.066 37.865 38.000 -0.115 0.000 1.194 779 I HN -0.186 nan 8.210 nan 0.000 0.448 780 D N 1.097 121.508 120.400 0.018 0.000 2.317 780 D HA 0.040 4.679 4.640 -0.003 0.000 0.211 780 D C 0.489 176.808 176.300 0.032 0.000 0.966 780 D CA 0.898 54.919 54.000 0.035 0.000 0.876 780 D CB 0.197 41.036 40.800 0.065 0.000 0.927 780 D HN 0.231 nan 8.370 nan 0.000 0.519 781 K N 0.959 121.377 120.400 0.030 0.000 2.328 781 K HA 0.407 4.725 4.320 -0.003 0.000 0.246 781 K C -2.535 174.079 176.600 0.023 0.000 0.955 781 K CA -1.737 54.568 56.287 0.029 0.000 0.817 781 K CB 2.065 34.586 32.500 0.035 0.000 1.208 781 K HN -0.133 nan 8.250 nan 0.000 0.432 782 P HA 0.080 nan 4.420 nan 0.000 0.272 782 P C -0.691 176.624 177.300 0.026 0.000 1.230 782 P CA -0.351 62.760 63.100 0.019 0.000 0.788 782 P CB 0.454 32.164 31.700 0.016 0.000 0.949 783 A N 1.920 124.756 122.820 0.026 0.000 2.462 783 A HA 0.297 4.615 4.320 -0.003 0.000 0.243 783 A C 0.129 177.739 177.584 0.043 0.000 1.076 783 A CA -0.223 51.837 52.037 0.039 0.000 0.773 783 A CB -0.147 18.875 19.000 0.037 0.000 1.010 783 A HN 0.367 nan 8.150 nan 0.000 0.493 784 V N 2.048 121.999 119.914 0.061 0.000 2.532 784 V HA 0.453 4.572 4.120 -0.003 0.000 0.295 784 V C 0.448 176.600 176.094 0.097 0.000 1.041 784 V CA -0.230 62.105 62.300 0.059 0.000 0.926 784 V CB 1.780 33.633 31.823 0.050 0.000 0.992 784 V HN 0.937 nan 8.190 nan 0.000 0.457 785 T N 3.635 118.227 114.554 0.064 0.000 2.770 785 T HA 0.310 4.658 4.350 -0.003 0.000 0.283 785 T C -0.088 174.613 174.700 0.003 0.000 0.988 785 T CA -0.271 61.875 62.100 0.077 0.000 0.957 785 T CB 0.698 69.573 68.868 0.012 0.000 0.930 785 T HN 0.765 nan 8.240 nan 0.000 0.443 786 c N 3.255 121.836 118.600 -0.031 0.000 2.657 786 c HA 0.497 5.065 4.570 -0.003 0.000 0.404 786 c C 1.164 175.092 174.090 -0.270 0.000 1.291 786 c CA -0.510 55.702 56.329 -0.195 0.000 2.218 786 c CB -0.183 42.084 42.510 -0.405 0.000 2.687 786 c HN 0.807 nan 8.230 nan 0.000 0.634 787 T N 3.582 118.020 114.554 -0.194 0.000 2.829 787 T HA 0.385 4.733 4.350 -0.003 0.000 0.280 787 T C -2.600 172.019 174.700 -0.134 0.000 0.999 787 T CA -0.713 61.290 62.100 -0.162 0.000 0.983 787 T CB 1.481 70.314 68.868 -0.059 0.000 0.968 787 T HN 0.410 nan 8.240 nan 0.000 0.446 788 P HA 0.078 nan 4.420 nan 0.000 0.266 788 P C -0.277 177.070 177.300 0.079 0.000 1.195 788 P CA -0.350 62.774 63.100 0.041 0.000 0.768 788 P CB 0.369 32.085 31.700 0.027 0.000 0.838 789 N N 4.443 123.224 118.700 0.136 0.000 2.405 789 N HA 0.082 4.820 4.740 -0.003 0.000 0.260 789 N C -1.624 173.922 175.510 0.060 0.000 1.152 789 N CA -2.070 51.033 53.050 0.088 0.000 0.948 789 N CB 0.189 38.733 38.487 0.096 0.000 1.111 789 N HN 0.171 nan 8.380 nan 0.000 0.485 790 P HA -0.086 nan 4.420 nan 0.000 0.222 790 P C 0.159 177.475 177.300 0.026 0.000 1.147 790 P CA 1.291 64.408 63.100 0.028 0.000 0.790 790 P CB 0.298 32.010 31.700 0.020 0.000 0.780 791 Q N -0.607 119.210 119.800 0.029 0.000 2.246 791 Q HA 0.112 4.451 4.340 -0.003 0.000 0.202 791 Q C 1.757 177.771 176.000 0.024 0.000 0.883 791 Q CA -0.177 55.640 55.803 0.024 0.000 0.952 791 Q CB -0.060 28.692 28.738 0.023 0.000 1.078 791 Q HN 0.415 nan 8.270 nan 0.000 0.493 792 R N 0.280 120.797 120.500 0.028 0.000 2.276 792 R HA -0.002 4.337 4.340 -0.003 0.000 0.203 792 R C 0.112 176.416 176.300 0.007 0.000 1.017 792 R CA 0.253 56.365 56.100 0.021 0.000 1.010 792 R CB -0.144 30.174 30.300 0.030 0.000 0.900 792 R HN 0.005 nan 8.270 nan 0.000 0.469 793 N N 0.479 119.183 118.700 0.007 0.000 4.257 793 N HA -0.172 4.566 4.740 -0.003 0.000 0.328 793 N C -0.473 175.028 175.510 -0.014 0.000 2.076 793 N CA 0.958 54.008 53.050 -0.001 0.000 3.019 793 N CB -0.365 38.124 38.487 0.002 0.000 0.311 793 N HN 0.423 nan 8.380 nan 0.000 0.810 794 D N 0.615 121.007 120.400 -0.012 0.000 2.347 794 D HA 0.001 4.639 4.640 -0.003 0.000 0.213 794 D C 1.377 177.658 176.300 -0.032 0.000 0.985 794 D CA 1.375 55.363 54.000 -0.021 0.000 0.879 794 D CB 0.135 40.928 40.800 -0.012 0.000 0.919 794 D HN 0.531 nan 8.370 nan 0.000 0.526 795 S N -0.740 114.945 115.700 -0.024 0.000 2.528 795 S HA 0.063 4.532 4.470 -0.003 0.000 0.219 795 S C 0.747 175.323 174.600 -0.040 0.000 0.985 795 S CA -0.289 57.899 58.200 -0.020 0.000 0.914 795 S CB 0.352 63.554 63.200 0.003 0.000 0.776 795 S HN -0.066 nan 8.310 nan 0.000 0.526 796 V N 4.529 124.403 119.914 -0.066 0.000 2.370 796 V HA 0.479 4.597 4.120 -0.003 0.000 0.283 796 V C -2.361 173.606 176.094 -0.212 0.000 1.023 796 V CA -2.214 60.013 62.300 -0.122 0.000 0.857 796 V CB 1.309 33.097 31.823 -0.058 0.000 0.985 796 V HN 0.258 nan 8.190 nan 0.000 0.443 797 P HA 0.238 nan 4.420 nan 0.000 0.275 797 P C -0.023 177.113 177.300 -0.273 0.000 1.228 797 P CA -0.039 62.837 63.100 -0.372 0.000 0.786 797 P CB 0.657 32.005 31.700 -0.587 0.000 0.927 798 T N -0.287 114.158 114.554 -0.183 0.000 2.847 798 T HA 0.136 4.485 4.350 -0.003 0.000 0.279 798 T C 1.287 175.905 174.700 -0.136 0.000 0.984 798 T CA -0.740 61.279 62.100 -0.134 0.000 0.988 798 T CB 0.348 69.157 68.868 -0.098 0.000 1.040 798 T HN 0.166 nan 8.240 nan 0.000 0.528 799 L N 1.398 122.554 121.223 -0.111 0.000 2.043 799 L HA 0.002 4.340 4.340 -0.003 0.000 0.212 799 L C 2.739 179.551 176.870 -0.097 0.000 1.075 799 L CA 2.429 57.210 54.840 -0.099 0.000 0.752 799 L CB -1.489 40.513 42.059 -0.096 0.000 0.891 799 L HN 0.938 nan 8.230 nan 0.000 0.432 800 A N -1.534 121.229 122.820 -0.095 0.000 1.972 800 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 800 A C 2.170 179.704 177.584 -0.084 0.000 1.169 800 A CA 1.758 53.745 52.037 -0.084 0.000 0.635 800 A CB -0.453 18.503 19.000 -0.073 0.000 0.810 800 A HN 0.682 nan 8.150 nan 0.000 0.446 801 Q N -1.081 118.660 119.800 -0.098 0.000 2.096 801 Q HA -0.002 4.336 4.340 -0.003 0.000 0.197 801 Q C 2.178 178.113 176.000 -0.110 0.000 0.964 801 Q CA 1.307 57.049 55.803 -0.102 0.000 0.838 801 Q CB -0.230 28.433 28.738 -0.126 0.000 0.906 801 Q HN 0.698 nan 8.270 nan 0.000 0.444 802 M N 0.032 119.557 119.600 -0.126 0.000 2.117 802 M HA -0.161 4.317 4.480 -0.003 0.000 0.262 802 M C 2.124 178.376 176.300 -0.079 0.000 1.065 802 M CA 1.388 56.632 55.300 -0.094 0.000 1.114 802 M CB -0.430 32.125 32.600 -0.074 0.000 1.361 802 M HN 0.184 nan 8.290 nan 0.000 0.408 803 T N -0.029 114.474 114.554 -0.085 0.000 2.708 803 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 803 T C 1.550 176.185 174.700 -0.109 0.000 1.037 803 T CA 1.536 63.581 62.100 -0.091 0.000 1.146 803 T CB -0.407 68.412 68.868 -0.081 0.000 0.865 803 T HN 0.374 nan 8.240 nan 0.000 0.435 804 D N 0.587 120.931 120.400 -0.093 0.000 2.117 804 D HA -0.096 4.542 4.640 -0.003 0.000 0.197 804 D C 2.249 178.480 176.300 -0.114 0.000 0.987 804 D CA 1.112 55.057 54.000 -0.091 0.000 0.829 804 D CB -0.082 40.679 40.800 -0.064 0.000 0.961 804 D HN 0.099 nan 8.370 nan 0.000 0.460 805 K N 0.962 121.301 120.400 -0.101 0.000 2.026 805 K HA -0.028 4.291 4.320 -0.003 0.000 0.208 805 K C 1.864 178.382 176.600 -0.137 0.000 1.048 805 K CA 1.584 57.812 56.287 -0.097 0.000 0.929 805 K CB -0.789 31.672 32.500 -0.065 0.000 0.713 805 K HN 0.045 nan 8.250 nan 0.000 0.439 806 A N 0.596 123.326 122.820 -0.151 0.000 1.902 806 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 806 A C 2.314 179.675 177.584 -0.371 0.000 1.181 806 A CA 1.728 53.639 52.037 -0.210 0.000 0.623 806 A CB -0.669 18.231 19.000 -0.168 0.000 0.818 806 A HN 0.344 nan 8.150 nan 0.000 0.443 807 I N -0.468 119.865 120.570 -0.395 0.000 2.226 807 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 807 I C 2.604 178.401 176.117 -0.534 0.000 1.100 807 I CA 1.814 62.739 61.300 -0.625 0.000 1.374 807 I CB -0.377 37.302 38.000 -0.535 0.000 1.057 807 I HN 0.612 nan 8.210 nan 0.000 0.413 808 E N 1.658 121.675 120.200 -0.304 0.000 2.058 808 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 808 E C 2.332 178.813 176.600 -0.198 0.000 0.997 808 E CA 1.514 57.799 56.400 -0.192 0.000 0.801 808 E CB -0.130 29.502 29.700 -0.113 0.000 0.746 808 E HN 0.460 nan 8.360 nan 0.000 0.450 809 L N 0.455 121.551 121.223 -0.211 0.000 2.027 809 L HA -0.157 4.181 4.340 -0.003 0.000 0.206 809 L C 2.706 179.437 176.870 -0.233 0.000 1.074 809 L CA 0.848 55.582 54.840 -0.177 0.000 0.745 809 L CB -0.321 41.652 42.059 -0.143 0.000 0.898 809 L HN 0.233 nan 8.230 nan 0.000 0.433 810 L N -0.466 120.511 121.223 -0.412 0.000 2.141 810 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 810 L C 2.739 179.345 176.870 -0.440 0.000 1.094 810 L CA 1.240 55.775 54.840 -0.509 0.000 0.763 810 L CB -0.563 40.923 42.059 -0.954 0.000 0.908 810 L HN 0.374 nan 8.230 nan 0.000 0.437 811 S N -0.797 114.607 115.700 -0.494 0.000 2.507 811 S HA -0.152 4.316 4.470 -0.003 0.000 0.235 811 S C 1.796 176.412 174.600 0.027 0.000 0.988 811 S CA 0.610 58.750 58.200 -0.100 0.000 0.944 811 S CB -0.250 62.930 63.200 -0.033 0.000 0.762 811 S HN 0.333 nan 8.310 nan 0.000 0.526 812 K N 1.543 121.919 120.400 -0.039 0.000 2.362 812 K HA 0.105 4.423 4.320 -0.003 0.000 0.200 812 K C 0.649 177.269 176.600 0.033 0.000 1.046 812 K CA 0.164 56.453 56.287 0.004 0.000 0.952 812 K CB -0.137 32.351 32.500 -0.021 0.000 0.753 812 K HN 0.346 nan 8.250 nan 0.000 0.466 813 N N 1.869 120.597 118.700 0.047 0.000 2.416 813 N HA -0.075 4.663 4.740 -0.003 0.000 0.265 813 N C 0.331 175.906 175.510 0.109 0.000 1.195 813 N CA 0.394 53.490 53.050 0.076 0.000 0.943 813 N CB 0.911 39.455 38.487 0.095 0.000 1.115 813 N HN 0.137 nan 8.380 nan 0.000 0.481 814 E N 2.821 123.068 120.200 0.079 0.000 2.347 814 E HA -0.124 4.225 4.350 -0.003 0.000 0.196 814 E C 0.853 177.498 176.600 0.075 0.000 1.008 814 E CA 0.795 57.241 56.400 0.076 0.000 0.852 814 E CB 0.369 30.101 29.700 0.054 0.000 0.783 814 E HN 0.558 nan 8.360 nan 0.000 0.505 815 K N -0.662 119.783 120.400 0.075 0.000 2.305 815 K HA 0.033 4.352 4.320 -0.003 0.000 0.199 815 K C 0.567 177.212 176.600 0.076 0.000 1.047 815 K CA 0.655 56.981 56.287 0.064 0.000 0.976 815 K CB 0.472 33.004 32.500 0.055 0.000 0.765 815 K HN 0.181 nan 8.250 nan 0.000 0.474 816 G N -0.212 108.661 108.800 0.122 0.000 2.371 816 G HA2 0.057 4.015 3.960 -0.003 0.000 0.663 816 G HA3 0.057 4.015 3.960 -0.003 0.000 0.663 816 G C -1.266 173.768 174.900 0.224 0.000 1.311 816 G CA -0.574 44.604 45.100 0.131 0.000 0.985 816 G HN 0.182 nan 8.290 nan 0.000 0.566 817 F N -1.830 118.161 119.950 0.068 0.000 2.643 817 F HA 0.888 5.413 4.527 -0.003 0.000 0.314 817 F C -1.169 174.700 175.800 0.115 0.000 1.096 817 F CA -2.023 56.018 58.000 0.069 0.000 0.953 817 F CB 1.796 40.803 39.000 0.011 0.000 1.345 817 F HN 0.863 nan 8.300 nan 0.000 0.468 818 F N 3.649 123.732 119.950 0.223 0.000 2.507 818 F HA 0.808 5.333 4.527 -0.003 0.000 0.325 818 F C -2.080 173.868 175.800 0.246 0.000 1.116 818 F CA -1.170 56.903 58.000 0.121 0.000 0.930 818 F CB 1.817 40.858 39.000 0.069 0.000 1.146 818 F HN 0.751 nan 8.300 nan 0.000 0.447 819 L N 5.787 126.578 121.223 -0.720 0.000 2.436 819 L HA 0.497 4.835 4.340 -0.003 0.000 0.268 819 L C -1.626 174.822 176.870 -0.704 0.000 0.974 819 L CA -0.252 54.298 54.840 -0.483 0.000 0.826 819 L CB 2.123 44.162 42.059 -0.033 0.000 1.291 819 L HN 0.764 nan 8.230 nan 0.000 0.406 820 Q N 3.640 123.200 119.800 -0.400 0.000 2.333 820 Q HA 0.729 5.068 4.340 -0.003 0.000 0.265 820 Q C -1.938 174.024 176.000 -0.064 0.000 0.989 820 Q CA -0.694 55.008 55.803 -0.168 0.000 0.842 820 Q CB 1.884 30.681 28.738 0.098 0.000 1.262 820 Q HN 0.648 nan 8.270 nan 0.000 0.451 821 V N 4.068 123.938 119.914 -0.074 0.000 2.444 821 V HA 0.389 4.507 4.120 -0.003 0.000 0.294 821 V C -0.669 175.397 176.094 -0.047 0.000 1.022 821 V CA -0.693 61.574 62.300 -0.054 0.000 0.850 821 V CB 1.685 33.460 31.823 -0.080 0.000 0.992 821 V HN 0.792 nan 8.190 nan 0.000 0.426 822 E N 3.101 123.291 120.200 -0.015 0.000 2.171 822 E HA 0.569 4.918 4.350 -0.003 0.000 0.271 822 E C 0.097 176.679 176.600 -0.031 0.000 0.916 822 E CA -0.640 55.754 56.400 -0.011 0.000 0.774 822 E CB 1.925 31.653 29.700 0.048 0.000 1.128 822 E HN 0.833 nan 8.360 nan 0.000 0.403 823 G N 3.086 111.850 108.800 -0.059 0.000 2.977 823 G HA2 0.355 4.313 3.960 -0.003 0.000 0.306 823 G HA3 0.355 4.313 3.960 -0.003 0.000 0.306 823 G C 0.610 175.482 174.900 -0.045 0.000 0.885 823 G CA 0.225 45.281 45.100 -0.074 0.000 1.649 823 G HN 0.562 nan 8.290 nan 0.000 0.514 824 A N 1.717 124.531 122.820 -0.009 0.000 1.968 824 A HA 0.045 4.364 4.320 -0.003 0.000 0.217 824 A C 2.371 179.977 177.584 0.035 0.000 1.169 824 A CA 1.612 53.667 52.037 0.030 0.000 0.638 824 A CB 0.006 19.039 19.000 0.055 0.000 0.812 824 A HN 0.495 nan 8.150 nan 0.000 0.446 825 S N -0.089 115.613 115.700 0.004 0.000 2.603 825 S HA 0.106 4.574 4.470 -0.003 0.000 0.220 825 S C 1.472 176.062 174.600 -0.016 0.000 0.967 825 S CA 0.375 58.580 58.200 0.009 0.000 0.920 825 S CB -0.394 62.811 63.200 0.008 0.000 0.773 825 S HN 0.546 nan 8.310 nan 0.000 0.529 826 I N 2.219 122.760 120.570 -0.047 0.000 2.163 826 I HA -0.232 3.936 4.170 -0.003 0.000 0.243 826 I C 2.662 178.736 176.117 -0.072 0.000 1.085 826 I CA 1.565 62.819 61.300 -0.077 0.000 1.347 826 I CB -0.318 37.622 38.000 -0.099 0.000 1.044 826 I HN 0.344 nan 8.210 nan 0.000 0.408 827 D N 1.440 121.838 120.400 -0.004 0.000 2.097 827 D HA -0.215 4.424 4.640 -0.003 0.000 0.195 827 D C 2.029 178.415 176.300 0.144 0.000 0.989 827 D CA 1.510 55.556 54.000 0.077 0.000 0.827 827 D CB 0.094 41.047 40.800 0.255 0.000 0.966 827 D HN 0.327 nan 8.370 nan 0.000 0.456 828 K N -0.300 120.225 120.400 0.208 0.000 2.097 828 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 828 K C 2.326 179.012 176.600 0.142 0.000 1.050 828 K CA 0.756 57.205 56.287 0.271 0.000 0.938 828 K CB 0.049 32.646 32.500 0.162 0.000 0.718 828 K HN 0.154 nan 8.250 nan 0.000 0.442 829 Q N 0.742 120.561 119.800 0.031 0.000 2.311 829 Q HA -0.098 4.240 4.340 -0.003 0.000 0.203 829 Q C 1.499 177.448 176.000 -0.085 0.000 0.954 829 Q CA 0.955 56.746 55.803 -0.020 0.000 0.885 829 Q CB -0.006 28.715 28.738 -0.028 0.000 0.963 829 Q HN 0.326 nan 8.270 nan 0.000 0.471 830 D N 0.175 120.469 120.400 -0.177 0.000 2.097 830 D HA -0.156 4.483 4.640 -0.003 0.000 0.197 830 D C 1.672 177.823 176.300 -0.248 0.000 0.984 830 D CA 0.885 54.688 54.000 -0.329 0.000 0.826 830 D CB 0.204 40.432 40.800 -0.953 0.000 0.973 830 D HN 0.333 nan 8.370 nan 0.000 0.460 831 H N 0.174 119.221 119.070 -0.038 0.000 2.352 831 H HA -0.077 4.477 4.556 -0.003 0.000 0.299 831 H C 1.719 177.044 175.328 -0.005 0.000 1.097 831 H CA 1.384 57.511 56.048 0.132 0.000 1.311 831 H CB -0.156 29.714 29.762 0.179 0.000 1.377 831 H HN 0.137 nan 8.280 nan 0.000 0.504 832 A N 0.412 123.265 122.820 0.055 0.000 2.235 832 A HA 0.370 4.688 4.320 -0.003 0.000 0.208 832 A C 1.564 179.029 177.584 -0.197 0.000 1.172 832 A CA 0.826 52.840 52.037 -0.039 0.000 0.786 832 A CB -0.321 18.669 19.000 -0.017 0.000 0.804 832 A HN 0.461 nan 8.150 nan 0.000 0.479 833 A N -0.330 122.227 122.820 -0.439 0.000 2.791 833 A HA -0.179 4.139 4.320 -0.003 0.000 0.292 833 A C 0.186 177.395 177.584 -0.626 0.000 1.487 833 A CA 0.861 52.294 52.037 -1.007 0.000 0.760 833 A CB -2.378 16.235 19.000 -0.646 0.000 1.031 833 A HN 0.604 nan 8.150 nan 0.000 0.503 834 N N -0.451 118.033 118.700 -0.361 0.000 2.706 834 N HA 0.402 5.140 4.740 -0.003 0.000 0.240 834 N C -1.829 173.669 175.510 -0.020 0.000 1.039 834 N CA -1.674 51.296 53.050 -0.133 0.000 0.888 834 N CB 1.269 39.714 38.487 -0.071 0.000 1.128 834 N HN 0.057 nan 8.380 nan 0.000 0.512 835 P HA -0.104 nan 4.420 nan 0.000 0.215 835 P C 1.334 178.656 177.300 0.037 0.000 1.157 835 P CA 1.115 64.286 63.100 0.119 0.000 0.874 835 P CB 0.340 32.122 31.700 0.137 0.000 0.790 836 c N -1.014 117.600 118.600 0.025 0.000 2.429 836 c HA -0.035 4.533 4.570 -0.003 0.000 0.277 836 c C 3.002 177.171 174.090 0.131 0.000 1.262 836 c CA 1.511 57.886 56.329 0.077 0.000 1.733 836 c CB -2.033 40.518 42.510 0.068 0.000 2.010 836 c HN 0.309 nan 8.230 nan 0.000 0.483 837 G N -0.579 108.259 108.800 0.064 0.000 2.421 837 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 837 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 837 G C 1.562 176.437 174.900 -0.041 0.000 1.171 837 G CA 0.949 46.065 45.100 0.025 0.000 0.775 837 G HN 0.684 nan 8.290 nan 0.000 0.543 838 Q N -0.035 119.747 119.800 -0.030 0.000 2.061 838 Q HA -0.106 4.233 4.340 -0.003 0.000 0.204 838 Q C 2.536 178.479 176.000 -0.094 0.000 0.984 838 Q CA 1.444 57.214 55.803 -0.055 0.000 0.846 838 Q CB -0.258 28.475 28.738 -0.008 0.000 0.902 838 Q HN 0.530 nan 8.270 nan 0.000 0.421 839 I N 0.508 121.036 120.570 -0.070 0.000 2.252 839 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 839 I C 2.361 178.264 176.117 -0.355 0.000 1.102 839 I CA 1.002 62.240 61.300 -0.104 0.000 1.385 839 I CB -0.541 37.456 38.000 -0.006 0.000 1.064 839 I HN 0.404 nan 8.210 nan 0.000 0.414 840 G N 0.348 108.821 108.800 -0.545 0.000 2.450 840 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.220 840 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.220 840 G C 1.479 175.951 174.900 -0.712 0.000 1.130 840 G CA 0.530 44.913 45.100 -1.195 0.000 0.760 840 G HN 0.309 nan 8.290 nan 0.000 0.557 841 E N 0.392 120.357 120.200 -0.393 0.000 2.371 841 E HA -0.019 4.329 4.350 -0.003 0.000 0.194 841 E C 2.533 178.964 176.600 -0.281 0.000 1.012 841 E CA 0.768 56.999 56.400 -0.282 0.000 0.860 841 E CB -0.300 29.294 29.700 -0.177 0.000 0.811 841 E HN 0.358 nan 8.360 nan 0.000 0.502 842 T N 0.833 115.206 114.554 -0.303 0.000 2.851 842 T HA -0.042 4.306 4.350 -0.003 0.000 0.262 842 T C 2.194 176.635 174.700 -0.432 0.000 1.043 842 T CA 0.709 62.611 62.100 -0.331 0.000 1.140 842 T CB -0.130 68.579 68.868 -0.265 0.000 0.872 842 T HN -0.035 nan 8.240 nan 0.000 0.446 843 V N 2.133 121.813 119.914 -0.390 0.000 2.343 843 V HA -0.197 3.921 4.120 -0.003 0.000 0.247 843 V C 2.430 178.356 176.094 -0.280 0.000 1.051 843 V CA 1.970 64.090 62.300 -0.301 0.000 1.036 843 V CB -0.645 30.985 31.823 -0.323 0.000 0.654 843 V HN 0.467 nan 8.190 nan 0.000 0.451 844 D N -0.163 120.050 120.400 -0.312 0.000 2.104 844 D HA -0.196 4.443 4.640 -0.003 0.000 0.194 844 D C 1.940 178.117 176.300 -0.205 0.000 0.994 844 D CA 1.385 55.246 54.000 -0.233 0.000 0.830 844 D CB -0.145 40.516 40.800 -0.231 0.000 0.959 844 D HN 0.311 nan 8.370 nan 0.000 0.452 845 L N 0.450 121.531 121.223 -0.237 0.000 2.093 845 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 845 L C 1.707 178.433 176.870 -0.241 0.000 1.085 845 L CA 1.952 56.659 54.840 -0.221 0.000 0.755 845 L CB -0.877 41.041 42.059 -0.235 0.000 0.904 845 L HN 0.025 nan 8.230 nan 0.000 0.435 846 D N -0.614 119.590 120.400 -0.328 0.000 2.158 846 D HA -0.251 4.387 4.640 -0.003 0.000 0.197 846 D C 1.929 178.122 176.300 -0.178 0.000 0.995 846 D CA 1.681 55.489 54.000 -0.319 0.000 0.846 846 D CB 0.020 40.551 40.800 -0.448 0.000 0.941 846 D HN 0.582 nan 8.370 nan 0.000 0.456 847 E N -0.266 119.848 120.200 -0.143 0.000 2.150 847 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 847 E C 2.132 178.678 176.600 -0.090 0.000 0.985 847 E CA 0.797 57.142 56.400 -0.091 0.000 0.814 847 E CB -0.116 29.540 29.700 -0.073 0.000 0.752 847 E HN 0.386 nan 8.360 nan 0.000 0.466 848 A N 1.072 123.826 122.820 -0.109 0.000 1.898 848 A HA -0.121 4.198 4.320 -0.003 0.000 0.216 848 A C 2.513 180.043 177.584 -0.090 0.000 1.181 848 A CA 0.983 52.962 52.037 -0.096 0.000 0.620 848 A CB -0.627 18.311 19.000 -0.102 0.000 0.819 848 A HN 0.109 nan 8.150 nan 0.000 0.442 849 V N 0.283 120.128 119.914 -0.114 0.000 2.332 849 V HA -0.369 3.750 4.120 -0.003 0.000 0.248 849 V C 2.615 178.659 176.094 -0.083 0.000 1.055 849 V CA 2.337 64.574 62.300 -0.106 0.000 1.038 849 V CB -1.118 30.622 31.823 -0.138 0.000 0.651 849 V HN 0.650 nan 8.190 nan 0.000 0.450 850 Q N -0.507 119.244 119.800 -0.081 0.000 2.084 850 Q HA -0.194 4.145 4.340 -0.003 0.000 0.202 850 Q C 2.571 178.551 176.000 -0.034 0.000 0.978 850 Q CA 1.307 57.074 55.803 -0.060 0.000 0.844 850 Q CB -0.260 28.450 28.738 -0.048 0.000 0.898 850 Q HN 0.522 nan 8.270 nan 0.000 0.426 851 R N 0.548 121.031 120.500 -0.027 0.000 2.073 851 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 851 R C 2.229 178.554 176.300 0.043 0.000 1.134 851 R CA 1.439 57.539 56.100 0.000 0.000 0.952 851 R CB -1.148 29.140 30.300 -0.018 0.000 0.850 851 R HN 0.297 nan 8.270 nan 0.000 0.433 852 A N 1.423 124.258 122.820 0.025 0.000 1.883 852 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 852 A C 2.475 180.120 177.584 0.102 0.000 1.186 852 A CA 1.322 53.408 52.037 0.081 0.000 0.624 852 A CB -0.679 18.336 19.000 0.025 0.000 0.822 852 A HN 0.204 nan 8.150 nan 0.000 0.444 853 L N -1.024 120.195 121.223 -0.005 0.000 2.046 853 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 853 L C 2.702 179.521 176.870 -0.085 0.000 1.077 853 L CA 1.730 56.508 54.840 -0.102 0.000 0.747 853 L CB -0.473 41.472 42.059 -0.190 0.000 0.896 853 L HN 0.572 nan 8.230 nan 0.000 0.432 854 E N 0.085 120.273 120.200 -0.021 0.000 2.058 854 E HA -0.295 4.054 4.350 -0.003 0.000 0.194 854 E C 2.145 178.769 176.600 0.040 0.000 0.997 854 E CA 1.721 58.121 56.400 0.001 0.000 0.801 854 E CB -0.142 29.576 29.700 0.029 0.000 0.746 854 E HN 0.393 nan 8.360 nan 0.000 0.450 855 F N 1.034 120.984 119.950 0.000 0.000 2.134 855 F HA -0.138 4.388 4.527 -0.003 0.000 0.299 855 F C 2.019 177.852 175.800 0.056 0.000 1.097 855 F CA 1.641 59.663 58.000 0.037 0.000 1.264 855 F CB -0.457 38.581 39.000 0.064 0.000 1.001 855 F HN 0.046 nan 8.300 nan 0.000 0.479 856 A N 0.559 123.328 122.820 -0.085 0.000 1.930 856 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 856 A C 2.286 179.853 177.584 -0.028 0.000 1.175 856 A CA 1.600 53.587 52.037 -0.082 0.000 0.627 856 A CB -0.672 18.438 19.000 0.183 0.000 0.815 856 A HN 0.447 nan 8.150 nan 0.000 0.443 857 K N 0.174 120.542 120.400 -0.054 0.000 2.032 857 K HA -0.231 4.087 4.320 -0.003 0.000 0.209 857 K C 2.077 178.648 176.600 -0.048 0.000 1.048 857 K CA 2.045 58.323 56.287 -0.015 0.000 0.927 857 K CB -0.236 32.220 32.500 -0.073 0.000 0.712 857 K HN 0.661 nan 8.250 nan 0.000 0.441 858 K N 0.878 121.203 120.400 -0.126 0.000 2.001 858 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 858 K C 2.159 178.643 176.600 -0.195 0.000 1.048 858 K CA 1.077 57.282 56.287 -0.137 0.000 0.932 858 K CB -0.261 32.179 32.500 -0.100 0.000 0.715 858 K HN -0.013 nan 8.250 nan 0.000 0.437 859 E N 0.833 120.794 120.200 -0.398 0.000 2.085 859 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 859 E C 1.457 177.944 176.600 -0.188 0.000 0.994 859 E CA 1.651 57.820 56.400 -0.385 0.000 0.801 859 E CB -0.355 28.874 29.700 -0.785 0.000 0.743 859 E HN 0.545 nan 8.360 nan 0.000 0.453 860 G N 0.694 109.410 108.800 -0.141 0.000 2.184 860 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.264 860 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.264 860 G C 0.704 175.563 174.900 -0.069 0.000 0.975 860 G CA 0.583 45.641 45.100 -0.070 0.000 0.642 860 G HN 0.356 nan 8.290 nan 0.000 0.536 861 N N 0.289 118.944 118.700 -0.075 0.000 2.387 861 N HA 0.153 4.891 4.740 -0.003 0.000 0.259 861 N C -0.587 174.897 175.510 -0.044 0.000 1.369 861 N CA 0.221 53.241 53.050 -0.049 0.000 0.867 861 N CB 1.062 39.531 38.487 -0.030 0.000 1.341 861 N HN 0.257 nan 8.380 nan 0.000 0.495 862 T N 1.524 116.056 114.554 -0.037 0.000 2.758 862 T HA 0.340 4.688 4.350 -0.003 0.000 0.285 862 T C -0.162 174.549 174.700 0.017 0.000 0.981 862 T CA -0.394 61.707 62.100 0.002 0.000 0.965 862 T CB 1.761 70.685 68.868 0.093 0.000 0.927 862 T HN 0.071 nan 8.240 nan 0.000 0.448 863 L N 5.770 126.992 121.223 -0.003 0.000 2.257 863 L HA 0.666 5.005 4.340 -0.003 0.000 0.290 863 L C -0.936 175.958 176.870 0.040 0.000 1.044 863 L CA -0.223 54.624 54.840 0.011 0.000 0.810 863 L CB 0.577 42.640 42.059 0.007 0.000 1.193 863 L HN 0.385 nan 8.230 nan 0.000 0.425 864 V N 6.663 126.636 119.914 0.099 0.000 2.459 864 V HA 0.536 4.654 4.120 -0.003 0.000 0.295 864 V C -0.067 176.051 176.094 0.041 0.000 1.029 864 V CA -0.364 61.985 62.300 0.081 0.000 0.874 864 V CB 1.575 33.478 31.823 0.133 0.000 0.985 864 V HN 0.665 nan 8.190 nan 0.000 0.438 865 I N 4.488 125.046 120.570 -0.021 0.000 2.498 865 I HA 0.612 4.781 4.170 -0.003 0.000 0.290 865 I C -0.766 175.283 176.117 -0.113 0.000 1.032 865 I CA -0.683 60.579 61.300 -0.063 0.000 1.073 865 I CB 2.300 40.256 38.000 -0.073 0.000 1.251 865 I HN 0.279 nan 8.210 nan 0.000 0.426 866 V N 4.502 124.338 119.914 -0.130 0.000 2.482 866 V HA 0.730 4.848 4.120 -0.003 0.000 0.295 866 V C -0.216 175.756 176.094 -0.205 0.000 1.026 866 V CA -0.232 61.971 62.300 -0.162 0.000 0.856 866 V CB 1.606 33.347 31.823 -0.136 0.000 1.001 866 V HN 0.895 nan 8.190 nan 0.000 0.424 867 T N 2.815 117.221 114.554 -0.247 0.000 2.645 867 T HA 0.883 5.232 4.350 -0.003 0.000 0.300 867 T C -1.231 173.327 174.700 -0.237 0.000 1.210 867 T CA 0.379 62.313 62.100 -0.277 0.000 1.034 867 T CB 1.997 70.609 68.868 -0.426 0.000 1.537 867 T HN 1.073 nan 8.240 nan 0.000 0.492 868 A N 0.289 123.003 122.820 -0.176 0.000 2.485 868 A HA 0.692 5.011 4.320 -0.003 0.000 0.292 868 A C 0.248 177.796 177.584 -0.061 0.000 1.147 868 A CA -0.002 51.941 52.037 -0.157 0.000 0.750 868 A CB 1.231 20.136 19.000 -0.158 0.000 1.331 868 A HN 0.860 nan 8.150 nan 0.000 0.419 869 D N -0.918 119.402 120.400 -0.134 0.000 2.327 869 D HA 0.151 4.789 4.640 -0.003 0.000 0.205 869 D C 0.387 176.596 176.300 -0.151 0.000 0.989 869 D CA 1.558 55.621 54.000 0.105 0.000 0.873 869 D CB -0.218 40.790 40.800 0.347 0.000 0.955 869 D HN 0.791 nan 8.370 nan 0.000 0.515 870 H N -2.502 116.384 119.070 -0.307 0.000 2.917 870 H HA 0.703 5.258 4.556 -0.003 0.000 0.299 870 H C -1.264 173.854 175.328 -0.348 0.000 1.418 870 H CA -0.926 54.691 56.048 -0.718 0.000 1.138 870 H CB 0.702 30.128 29.762 -0.560 0.000 1.830 870 H HN 0.058 nan 8.280 nan 0.000 0.514 871 A N 0.279 123.060 122.820 -0.065 0.000 2.246 871 A HA 0.533 4.851 4.320 -0.003 0.000 0.291 871 A C -0.516 177.148 177.584 0.133 0.000 1.103 871 A CA -0.221 51.865 52.037 0.081 0.000 0.844 871 A CB 0.498 19.601 19.000 0.172 0.000 1.136 871 A HN 0.750 nan 8.150 nan 0.000 0.500 872 H N -1.921 117.191 119.070 0.069 0.000 3.218 872 H HA 0.657 5.211 4.556 -0.003 0.000 0.303 872 H C 0.912 176.284 175.328 0.073 0.000 1.605 872 H CA 0.199 56.288 56.048 0.067 0.000 1.298 872 H CB 1.935 31.703 29.762 0.010 0.000 1.856 872 H HN 0.589 nan 8.280 nan 0.000 0.656 873 A N 0.182 123.295 122.820 0.490 0.000 1.997 873 A HA 0.052 4.370 4.320 -0.003 0.000 0.212 873 A C 0.782 178.408 177.584 0.070 0.000 1.178 873 A CA 0.726 52.924 52.037 0.269 0.000 0.698 873 A CB -0.496 18.736 19.000 0.386 0.000 0.842 873 A HN 0.547 nan 8.150 nan 0.000 0.458 874 S N 0.413 116.085 115.700 -0.046 0.000 2.552 874 S HA 0.320 4.788 4.470 -0.003 0.000 0.289 874 S C -0.280 174.193 174.600 -0.211 0.000 1.304 874 S CA -0.127 57.836 58.200 -0.396 0.000 1.063 874 S CB 0.351 63.277 63.200 -0.457 0.000 0.848 874 S HN 0.511 nan 8.310 nan 0.000 0.499 875 Q N 1.529 121.179 119.800 -0.251 0.000 2.423 875 Q HA 0.548 4.887 4.340 -0.003 0.000 0.278 875 Q C -0.980 174.955 176.000 -0.109 0.000 1.097 875 Q CA -0.717 55.016 55.803 -0.118 0.000 0.809 875 Q CB 2.208 30.908 28.738 -0.062 0.000 1.391 875 Q HN 0.748 nan 8.270 nan 0.000 0.428 876 I N 2.510 123.050 120.570 -0.051 0.000 2.304 876 I HA 0.317 4.485 4.170 -0.003 0.000 0.291 876 I C -0.033 176.076 176.117 -0.013 0.000 1.018 876 I CA -0.729 60.557 61.300 -0.024 0.000 1.260 876 I CB 0.759 38.759 38.000 0.000 0.000 1.390 876 I HN 0.316 nan 8.210 nan 0.000 0.475 877 V N 3.007 122.914 119.914 -0.011 0.000 3.113 877 V HA 0.854 4.972 4.120 -0.003 0.000 0.316 877 V C 0.353 176.447 176.094 -0.001 0.000 1.125 877 V CA -1.080 61.217 62.300 -0.005 0.000 1.026 877 V CB 1.564 33.384 31.823 -0.006 0.000 1.080 877 V HN 0.731 nan 8.190 nan 0.000 0.444 878 A N 1.641 124.459 122.820 -0.002 0.000 2.498 878 A HA 0.501 4.819 4.320 -0.003 0.000 0.239 878 A C -1.248 176.332 177.584 -0.007 0.000 1.068 878 A CA -0.518 51.517 52.037 -0.004 0.000 0.766 878 A CB -0.438 18.559 19.000 -0.006 0.000 1.003 878 A HN 0.848 nan 8.150 nan 0.000 0.497 879 P HA -0.170 nan 4.420 nan 0.000 0.216 879 P C 0.454 177.742 177.300 -0.021 0.000 1.150 879 P CA 1.814 64.910 63.100 -0.008 0.000 0.843 879 P CB 0.007 31.704 31.700 -0.005 0.000 0.787 880 D N -2.800 117.583 120.400 -0.028 0.000 2.325 880 D HA -0.007 4.631 4.640 -0.003 0.000 0.225 880 D C -0.099 176.164 176.300 -0.062 0.000 1.096 880 D CA 0.063 54.035 54.000 -0.045 0.000 0.844 880 D CB -1.381 39.396 40.800 -0.038 0.000 0.925 880 D HN -0.035 nan 8.370 nan 0.000 0.513 881 T N 1.080 115.604 114.554 -0.049 0.000 2.934 881 T HA -0.019 4.329 4.350 -0.003 0.000 0.306 881 T C 0.274 174.915 174.700 -0.098 0.000 1.042 881 T CA 0.122 62.192 62.100 -0.050 0.000 1.145 881 T CB 0.882 69.735 68.868 -0.024 0.000 0.982 881 T HN 0.023 nan 8.240 nan 0.000 0.544 882 K N 2.524 122.859 120.400 -0.108 0.000 2.357 882 K HA 0.537 4.856 4.320 -0.003 0.000 0.251 882 K C -0.613 175.980 176.600 -0.012 0.000 1.069 882 K CA -0.374 55.806 56.287 -0.179 0.000 0.994 882 K CB 0.710 33.104 32.500 -0.178 0.000 1.411 882 K HN 0.713 nan 8.250 nan 0.000 0.450 883 A N 3.643 126.489 122.820 0.043 0.000 2.325 883 A HA 0.517 4.835 4.320 -0.003 0.000 0.333 883 A C -1.812 175.896 177.584 0.206 0.000 1.155 883 A CA -1.311 50.792 52.037 0.110 0.000 0.814 883 A CB 0.771 19.822 19.000 0.085 0.000 1.206 883 A HN 0.485 nan 8.150 nan 0.000 0.482 884 P HA 0.048 nan 4.420 nan 0.000 0.236 884 P C 0.855 178.341 177.300 0.310 0.000 1.177 884 P CA 1.214 64.499 63.100 0.307 0.000 0.773 884 P CB 0.383 32.188 31.700 0.176 0.000 0.878 885 G N 0.295 109.244 108.800 0.247 0.000 2.945 885 G HA2 0.550 4.509 3.960 -0.003 0.000 0.156 885 G HA3 0.550 4.509 3.960 -0.003 0.000 0.156 885 G C -0.743 174.308 174.900 0.251 0.000 1.375 885 G CA -0.576 44.660 45.100 0.226 0.000 1.039 885 G HN 0.048 nan 8.290 nan 0.000 0.586 886 L N 1.064 122.423 121.223 0.226 0.000 2.307 886 L HA 0.588 4.926 4.340 -0.003 0.000 0.284 886 L C 0.020 177.039 176.870 0.247 0.000 1.023 886 L CA -0.677 54.294 54.840 0.218 0.000 0.810 886 L CB 1.982 44.148 42.059 0.179 0.000 1.231 886 L HN 0.679 nan 8.230 nan 0.000 0.423 887 T N -0.070 114.594 114.554 0.183 0.000 2.896 887 T HA 0.637 4.985 4.350 -0.003 0.000 0.297 887 T C -0.936 173.844 174.700 0.134 0.000 1.108 887 T CA -0.851 61.343 62.100 0.156 0.000 1.004 887 T CB 2.588 71.509 68.868 0.089 0.000 1.159 887 T HN 0.625 nan 8.240 nan 0.000 0.499 888 Q N 0.167 120.042 119.800 0.126 0.000 2.320 888 Q HA 0.625 4.963 4.340 -0.003 0.000 0.272 888 Q C -1.857 174.192 176.000 0.082 0.000 1.023 888 Q CA -0.934 54.930 55.803 0.101 0.000 0.855 888 Q CB 2.145 30.955 28.738 0.119 0.000 1.367 888 Q HN 1.163 nan 8.270 nan 0.000 0.406 889 A N 3.901 126.761 122.820 0.066 0.000 2.290 889 A HA 0.743 5.061 4.320 -0.003 0.000 0.310 889 A C -1.214 176.419 177.584 0.082 0.000 1.202 889 A CA -0.392 51.683 52.037 0.062 0.000 0.837 889 A CB 0.436 19.462 19.000 0.042 0.000 1.139 889 A HN 0.653 nan 8.150 nan 0.000 0.509 890 L N 2.174 123.463 121.223 0.110 0.000 2.354 890 L HA 0.416 4.754 4.340 -0.003 0.000 0.269 890 L C -0.189 176.777 176.870 0.160 0.000 1.005 890 L CA -0.772 54.170 54.840 0.171 0.000 0.819 890 L CB 1.928 44.141 42.059 0.257 0.000 1.311 890 L HN 0.615 nan 8.230 nan 0.000 0.423 891 N N 1.048 119.843 118.700 0.158 0.000 2.419 891 N HA 0.292 5.031 4.740 -0.003 0.000 0.264 891 N C -0.322 175.120 175.510 -0.113 0.000 1.031 891 N CA -0.174 52.895 53.050 0.032 0.000 0.951 891 N CB 1.669 40.160 38.487 0.005 0.000 1.101 891 N HN 0.705 nan 8.380 nan 0.000 0.488 892 T N -1.524 112.931 114.554 -0.165 0.000 2.862 892 T HA 0.214 4.562 4.350 -0.003 0.000 0.276 892 T C 1.330 175.834 174.700 -0.327 0.000 0.974 892 T CA -0.660 61.216 62.100 -0.372 0.000 0.966 892 T CB 1.595 70.370 68.868 -0.156 0.000 1.072 892 T HN 0.421 nan 8.240 nan 0.000 0.538 893 K N -0.053 120.143 120.400 -0.340 0.000 2.211 893 K HA -0.170 4.148 4.320 -0.003 0.000 0.204 893 K C 1.148 177.670 176.600 -0.130 0.000 1.047 893 K CA 1.714 57.876 56.287 -0.209 0.000 0.935 893 K CB -0.321 32.084 32.500 -0.159 0.000 0.728 893 K HN 0.542 nan 8.250 nan 0.000 0.452 894 D N -0.307 120.027 120.400 -0.111 0.000 2.347 894 D HA -0.005 4.633 4.640 -0.003 0.000 0.215 894 D C 0.851 177.113 176.300 -0.064 0.000 0.976 894 D CA 1.197 55.154 54.000 -0.072 0.000 0.884 894 D CB 0.226 40.993 40.800 -0.055 0.000 0.915 894 D HN 0.510 nan 8.370 nan 0.000 0.526 895 G N 0.480 109.233 108.800 -0.079 0.000 2.182 895 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.248 895 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.248 895 G C 0.226 175.100 174.900 -0.044 0.000 1.042 895 G CA 0.319 45.382 45.100 -0.062 0.000 0.775 895 G HN 0.633 nan 8.290 nan 0.000 0.501 896 A N -1.290 121.504 122.820 -0.042 0.000 2.435 896 A HA 0.924 5.242 4.320 -0.003 0.000 0.296 896 A C -0.035 177.543 177.584 -0.011 0.000 1.147 896 A CA -0.324 51.699 52.037 -0.023 0.000 0.775 896 A CB 1.899 20.888 19.000 -0.019 0.000 1.340 896 A HN 1.196 nan 8.150 nan 0.000 0.427 897 V N 1.571 121.487 119.914 0.003 0.000 2.465 897 V HA 0.435 4.553 4.120 -0.003 0.000 0.279 897 V C 0.160 176.273 176.094 0.032 0.000 1.045 897 V CA -0.018 62.295 62.300 0.022 0.000 0.938 897 V CB 1.119 32.953 31.823 0.018 0.000 0.986 897 V HN 0.874 nan 8.190 nan 0.000 0.467 898 M N 5.460 125.095 119.600 0.059 0.000 2.383 898 M HA 0.631 5.109 4.480 -0.003 0.000 0.325 898 M C -1.514 174.825 176.300 0.066 0.000 1.092 898 M CA -0.485 54.854 55.300 0.065 0.000 0.961 898 M CB 1.845 34.501 32.600 0.093 0.000 1.672 898 M HN 0.438 nan 8.290 nan 0.000 0.438 899 V N 5.974 125.915 119.914 0.044 0.000 2.483 899 V HA 0.513 4.631 4.120 -0.003 0.000 0.295 899 V C -0.325 175.783 176.094 0.022 0.000 1.035 899 V CA -0.518 61.805 62.300 0.037 0.000 0.896 899 V CB 1.875 33.710 31.823 0.021 0.000 0.986 899 V HN 0.926 nan 8.190 nan 0.000 0.447 900 M N 3.638 123.255 119.600 0.028 0.000 2.311 900 M HA 0.522 5.000 4.480 -0.003 0.000 0.325 900 M C -0.392 175.881 176.300 -0.044 0.000 1.061 900 M CA -0.138 55.142 55.300 -0.034 0.000 0.957 900 M CB 2.065 34.652 32.600 -0.022 0.000 1.646 900 M HN 0.626 nan 8.290 nan 0.000 0.434 901 S N 2.309 117.906 115.700 -0.172 0.000 2.521 901 S HA 0.691 5.159 4.470 -0.003 0.000 0.295 901 S C -1.837 172.600 174.600 -0.272 0.000 1.098 901 S CA -0.491 57.662 58.200 -0.079 0.000 0.999 901 S CB 0.859 64.043 63.200 -0.026 0.000 1.034 901 S HN 0.546 nan 8.310 nan 0.000 0.483 902 Y N 2.202 122.542 120.300 0.068 0.000 2.526 902 Y HA 0.539 5.087 4.550 -0.003 0.000 0.328 902 Y C 0.901 176.854 175.900 0.088 0.000 0.995 902 Y CA -0.735 57.412 58.100 0.078 0.000 1.304 902 Y CB 1.808 40.312 38.460 0.072 0.000 1.096 902 Y HN 0.835 nan 8.280 nan 0.000 0.499 903 G N 1.876 110.782 108.800 0.177 0.000 4.803 903 G HA2 0.035 3.993 3.960 -0.003 0.000 0.266 903 G HA3 0.035 3.993 3.960 -0.003 0.000 0.266 903 G C 0.055 175.029 174.900 0.124 0.000 1.111 903 G CA -0.500 44.688 45.100 0.147 0.000 0.874 903 G HN 0.555 nan 8.290 nan 0.000 0.555 904 N N -1.018 117.766 118.700 0.139 0.000 2.170 904 N HA 0.189 4.927 4.740 -0.003 0.000 0.222 904 N C -0.171 175.404 175.510 0.107 0.000 1.218 904 N CA -0.358 52.761 53.050 0.114 0.000 0.889 904 N CB 1.139 39.697 38.487 0.119 0.000 1.083 904 N HN 0.045 nan 8.380 nan 0.000 0.520 905 S N -0.419 115.350 115.700 0.114 0.000 2.566 905 S HA 0.292 4.761 4.470 -0.003 0.000 0.273 905 S C -0.240 174.407 174.600 0.080 0.000 1.157 905 S CA -0.504 57.752 58.200 0.093 0.000 0.938 905 S CB 1.307 64.568 63.200 0.102 0.000 1.087 905 S HN 0.158 nan 8.310 nan 0.000 0.474 906 E N 1.710 121.943 120.200 0.055 0.000 2.385 906 E HA 0.055 4.403 4.350 -0.003 0.000 0.194 906 E C 0.352 176.969 176.600 0.027 0.000 1.013 906 E CA 0.293 56.714 56.400 0.036 0.000 0.866 906 E CB 0.266 29.978 29.700 0.020 0.000 0.832 906 E HN 0.650 nan 8.360 nan 0.000 0.500 907 E N 1.562 121.782 120.200 0.033 0.000 2.421 907 E HA -0.044 4.305 4.350 -0.003 0.000 0.253 907 E C 0.327 176.945 176.600 0.030 0.000 1.277 907 E CA 0.107 56.521 56.400 0.024 0.000 0.968 907 E CB 0.285 29.998 29.700 0.021 0.000 1.040 907 E HN 0.137 nan 8.360 nan 0.000 0.512 908 D N -0.787 119.624 120.400 0.019 0.000 2.336 908 D HA -0.009 4.629 4.640 -0.003 0.000 0.229 908 D C 0.021 176.342 176.300 0.035 0.000 1.061 908 D CA 0.138 54.150 54.000 0.019 0.000 0.875 908 D CB 0.148 40.952 40.800 0.005 0.000 0.904 908 D HN -0.015 nan 8.370 nan 0.000 0.525 909 S N 0.175 115.910 115.700 0.057 0.000 2.561 909 S HA 0.218 4.687 4.470 -0.003 0.000 0.303 909 S C -0.849 173.857 174.600 0.176 0.000 1.110 909 S CA -0.758 57.508 58.200 0.110 0.000 1.034 909 S CB 1.164 64.398 63.200 0.057 0.000 1.010 909 S HN -0.034 nan 8.310 nan 0.000 0.482 910 Q N 3.150 123.103 119.800 0.256 0.000 2.267 910 Q HA 0.319 4.657 4.340 -0.003 0.000 0.255 910 Q C 0.071 176.306 176.000 0.392 0.000 0.923 910 Q CA -0.158 55.819 55.803 0.290 0.000 0.925 910 Q CB 0.980 29.898 28.738 0.299 0.000 1.195 910 Q HN 0.674 nan 8.270 nan 0.000 0.417 911 E N 1.671 122.025 120.200 0.258 0.000 2.280 911 E HA 0.263 4.612 4.350 -0.003 0.000 0.264 911 E C -0.247 176.381 176.600 0.046 0.000 1.064 911 E CA -0.668 55.829 56.400 0.161 0.000 0.900 911 E CB 0.888 30.636 29.700 0.080 0.000 1.123 911 E HN 0.512 nan 8.360 nan 0.000 0.418 912 H N 0.358 119.264 119.070 -0.274 0.000 2.836 912 H HA 0.074 4.628 4.556 -0.003 0.000 0.368 912 H C 0.284 175.553 175.328 -0.098 0.000 1.164 912 H CA 0.225 56.049 56.048 -0.374 0.000 1.425 912 H CB 0.696 30.225 29.762 -0.388 0.000 1.414 912 H HN 0.494 nan 8.280 nan 0.000 0.614 913 T N -1.350 113.266 114.554 0.103 0.000 2.916 913 T HA 0.396 4.744 4.350 -0.003 0.000 0.292 913 T C 0.991 175.829 174.700 0.229 0.000 1.064 913 T CA -0.601 61.589 62.100 0.149 0.000 1.011 913 T CB 1.726 70.675 68.868 0.135 0.000 1.152 913 T HN 0.602 nan 8.240 nan 0.000 0.510 914 G N 0.076 109.016 108.800 0.233 0.000 3.337 914 G HA2 0.288 4.247 3.960 -0.003 0.000 0.246 914 G HA3 0.288 4.247 3.960 -0.003 0.000 0.246 914 G C 0.487 175.525 174.900 0.230 0.000 1.131 914 G CA -0.189 45.093 45.100 0.304 0.000 0.773 914 G HN 0.858 nan 8.290 nan 0.000 0.544 915 S N 0.757 116.589 115.700 0.220 0.000 2.558 915 S HA 0.141 4.610 4.470 -0.003 0.000 0.288 915 S C 1.011 175.740 174.600 0.215 0.000 1.318 915 S CA -0.438 57.862 58.200 0.167 0.000 1.056 915 S CB 0.350 63.643 63.200 0.155 0.000 0.853 915 S HN 0.642 nan 8.310 nan 0.000 0.505 916 Q N 2.819 122.688 119.800 0.114 0.000 2.474 916 Q HA 0.416 4.755 4.340 -0.003 0.000 0.256 916 Q C -0.415 175.732 176.000 0.245 0.000 1.048 916 Q CA -0.341 55.556 55.803 0.156 0.000 0.922 916 Q CB 0.182 28.988 28.738 0.112 0.000 1.288 916 Q HN 0.567 nan 8.270 nan 0.000 0.484 917 L N -2.419 118.993 121.223 0.315 0.000 2.491 917 L HA 0.591 4.929 4.340 -0.003 0.000 0.254 917 L C -0.570 176.375 176.870 0.125 0.000 1.048 917 L CA -1.370 53.599 54.840 0.215 0.000 0.855 917 L CB 1.478 43.666 42.059 0.215 0.000 1.466 917 L HN 0.733 nan 8.230 nan 0.000 0.409 918 R N 0.750 121.270 120.500 0.034 0.000 2.570 918 R HA 0.563 4.902 4.340 -0.003 0.000 0.277 918 R C -0.992 175.202 176.300 -0.177 0.000 1.039 918 R CA 0.052 56.126 56.100 -0.043 0.000 1.065 918 R CB 0.351 30.632 30.300 -0.032 0.000 0.964 918 R HN 0.841 nan 8.270 nan 0.000 0.428 919 I N 2.793 123.227 120.570 -0.227 0.000 2.533 919 I HA 0.589 4.758 4.170 -0.003 0.000 0.290 919 I C -1.494 174.525 176.117 -0.164 0.000 1.056 919 I CA -0.420 60.685 61.300 -0.326 0.000 1.057 919 I CB 1.967 39.629 38.000 -0.563 0.000 1.240 919 I HN 0.790 nan 8.210 nan 0.000 0.423 920 A N 5.605 128.343 122.820 -0.137 0.000 2.498 920 A HA 1.012 5.330 4.320 -0.003 0.000 0.298 920 A C -1.350 176.209 177.584 -0.042 0.000 1.075 920 A CA -0.189 51.809 52.037 -0.064 0.000 0.714 920 A CB 1.797 20.771 19.000 -0.043 0.000 1.299 920 A HN 1.173 nan 8.150 nan 0.000 0.407 921 A N 0.089 122.913 122.820 0.006 0.000 2.606 921 A HA 0.776 5.094 4.320 -0.003 0.000 0.293 921 A C -1.795 175.856 177.584 0.112 0.000 1.082 921 A CA -0.392 51.668 52.037 0.039 0.000 0.685 921 A CB 1.149 20.156 19.000 0.011 0.000 1.284 921 A HN 1.950 nan 8.150 nan 0.000 0.408 922 Y N 0.344 120.635 120.300 -0.016 0.000 2.470 922 Y HA 0.598 5.147 4.550 -0.003 0.000 0.341 922 Y C 0.288 176.184 175.900 -0.007 0.000 1.021 922 Y CA 0.676 58.771 58.100 -0.009 0.000 1.025 922 Y CB 1.702 40.157 38.460 -0.008 0.000 1.266 922 Y HN 2.374 nan 8.280 nan 0.000 0.448 923 G N 4.540 112.893 108.800 -0.745 0.000 2.466 923 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.316 923 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.316 923 G C -3.182 171.560 174.900 -0.264 0.000 1.270 923 G CA -0.879 43.885 45.100 -0.560 0.000 0.982 923 G HN 0.555 nan 8.290 nan 0.000 0.506 924 P HA 0.256 nan 4.420 nan 0.000 0.267 924 P C 0.315 177.661 177.300 0.077 0.000 1.205 924 P CA 0.931 63.999 63.100 -0.053 0.000 0.765 924 P CB 0.022 31.743 31.700 0.034 0.000 0.828 925 H N 0.830 119.859 119.070 -0.069 0.000 3.237 925 H HA -0.196 4.358 4.556 -0.003 0.000 0.231 925 H C 1.187 176.493 175.328 -0.037 0.000 1.148 925 H CA 0.910 56.932 56.048 -0.042 0.000 1.155 925 H CB -1.734 28.010 29.762 -0.030 0.000 1.210 925 H HN 0.588 nan 8.280 nan 0.000 0.317 926 A N 0.776 123.598 122.820 0.003 0.000 2.121 926 A HA 0.212 4.530 4.320 -0.003 0.000 0.218 926 A C 2.487 180.071 177.584 -0.000 0.000 1.154 926 A CA 1.452 53.488 52.037 -0.002 0.000 0.679 926 A CB -0.404 18.572 19.000 -0.039 0.000 0.795 926 A HN 0.544 nan 8.150 nan 0.000 0.458 927 A N 0.652 123.462 122.820 -0.017 0.000 2.076 927 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 927 A C 1.628 179.224 177.584 0.020 0.000 1.160 927 A CA 1.438 53.471 52.037 -0.007 0.000 0.653 927 A CB -0.568 18.416 19.000 -0.025 0.000 0.801 927 A HN 0.571 nan 8.150 nan 0.000 0.455 928 N N 0.102 118.828 118.700 0.043 0.000 2.609 928 N HA -0.080 4.658 4.740 -0.003 0.000 0.190 928 N C 1.356 176.905 175.510 0.065 0.000 1.157 928 N CA 1.455 54.544 53.050 0.066 0.000 0.918 928 N CB 0.131 38.677 38.487 0.098 0.000 0.978 928 N HN 0.612 nan 8.380 nan 0.000 0.448 929 V N -3.101 116.839 119.914 0.043 0.000 3.578 929 V HA 0.233 4.352 4.120 -0.003 0.000 0.290 929 V C 0.782 176.891 176.094 0.026 0.000 1.376 929 V CA -0.171 62.147 62.300 0.030 0.000 1.083 929 V CB -0.128 31.689 31.823 -0.011 0.000 0.911 929 V HN -0.237 nan 8.190 nan 0.000 0.433 930 V N 2.668 122.600 119.914 0.029 0.000 2.686 930 V HA 0.721 4.840 4.120 -0.003 0.000 0.295 930 V C 1.319 177.437 176.094 0.039 0.000 1.055 930 V CA 0.927 63.244 62.300 0.027 0.000 1.050 930 V CB -0.092 31.743 31.823 0.020 0.000 0.984 930 V HN 1.045 nan 8.190 nan 0.000 0.482 931 G N 3.335 112.158 108.800 0.038 0.000 2.593 931 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.237 931 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.237 931 G C -0.832 174.107 174.900 0.064 0.000 1.312 931 G CA 0.022 45.149 45.100 0.047 0.000 0.896 931 G HN 1.140 nan 8.290 nan 0.000 0.574 932 L N 1.585 122.851 121.223 0.071 0.000 2.292 932 L HA 0.765 5.103 4.340 -0.003 0.000 0.284 932 L C 1.057 177.994 176.870 0.112 0.000 1.065 932 L CA 1.010 55.907 54.840 0.095 0.000 0.806 932 L CB 1.248 43.354 42.059 0.079 0.000 1.175 932 L HN 1.537 nan 8.230 nan 0.000 0.431 933 T N 0.321 114.970 114.554 0.158 0.000 2.831 933 T HA 0.606 4.954 4.350 -0.003 0.000 0.287 933 T C -0.969 173.849 174.700 0.196 0.000 1.070 933 T CA -0.828 61.376 62.100 0.173 0.000 1.010 933 T CB 1.488 70.472 68.868 0.194 0.000 1.264 933 T HN 0.571 nan 8.240 nan 0.000 0.532 934 D N -1.136 119.359 120.400 0.157 0.000 2.269 934 D HA 0.312 4.950 4.640 -0.003 0.000 0.244 934 D C 1.176 177.499 176.300 0.037 0.000 0.992 934 D CA -0.652 53.381 54.000 0.055 0.000 0.894 934 D CB 2.207 43.025 40.800 0.029 0.000 1.248 934 D HN 0.681 nan 8.370 nan 0.000 0.468 935 Q N 0.395 120.041 119.800 -0.256 0.000 2.152 935 Q HA -0.199 4.140 4.340 -0.003 0.000 0.206 935 Q C 1.537 177.610 176.000 0.122 0.000 0.985 935 Q CA 2.333 58.013 55.803 -0.204 0.000 0.863 935 Q CB -0.066 28.462 28.738 -0.351 0.000 0.904 935 Q HN 0.755 nan 8.270 nan 0.000 0.422 936 T N -1.684 112.907 114.554 0.063 0.000 2.788 936 T HA -0.175 4.174 4.350 -0.003 0.000 0.268 936 T C 1.296 176.203 174.700 0.344 0.000 1.044 936 T CA 1.373 63.579 62.100 0.176 0.000 1.139 936 T CB -0.381 68.545 68.868 0.096 0.000 0.867 936 T HN 0.274 nan 8.240 nan 0.000 0.454 937 D N 1.035 121.598 120.400 0.272 0.000 2.221 937 D HA -0.054 4.584 4.640 -0.003 0.000 0.204 937 D C 1.961 178.464 176.300 0.338 0.000 0.982 937 D CA 0.701 54.884 54.000 0.304 0.000 0.857 937 D CB -0.223 40.702 40.800 0.209 0.000 0.934 937 D HN 0.293 nan 8.370 nan 0.000 0.475 938 L N 0.354 121.782 121.223 0.340 0.000 2.083 938 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 938 L C 2.037 179.069 176.870 0.270 0.000 1.083 938 L CA 1.247 56.266 54.840 0.297 0.000 0.752 938 L CB -0.801 41.464 42.059 0.343 0.000 0.899 938 L HN -0.074 nan 8.230 nan 0.000 0.433 939 F N -0.728 119.329 119.950 0.178 0.000 2.069 939 F HA -0.299 4.226 4.527 -0.003 0.000 0.298 939 F C 2.128 177.863 175.800 -0.108 0.000 1.113 939 F CA 1.843 59.847 58.000 0.006 0.000 1.214 939 F CB -0.652 38.278 39.000 -0.117 0.000 0.978 939 F HN 0.149 nan 8.300 nan 0.000 0.474 940 Y N 0.056 120.423 120.300 0.112 0.000 2.274 940 Y HA -0.204 4.344 4.550 -0.003 0.000 0.290 940 Y C 2.706 178.557 175.900 -0.081 0.000 1.145 940 Y CA 1.851 59.940 58.100 -0.019 0.000 1.203 940 Y CB -1.258 37.270 38.460 0.115 0.000 0.984 940 Y HN 0.030 nan 8.280 nan 0.000 0.533 941 T N -0.022 114.598 114.554 0.109 0.000 2.777 941 T HA -0.169 4.180 4.350 -0.003 0.000 0.266 941 T C 1.908 176.566 174.700 -0.070 0.000 1.040 941 T CA 1.506 63.632 62.100 0.044 0.000 1.141 941 T CB -0.273 68.649 68.868 0.090 0.000 0.868 941 T HN 0.284 nan 8.240 nan 0.000 0.444 942 M N 0.972 120.515 119.600 -0.095 0.000 2.117 942 M HA -0.079 4.399 4.480 -0.003 0.000 0.262 942 M C 2.382 178.534 176.300 -0.247 0.000 1.065 942 M CA 1.511 56.732 55.300 -0.131 0.000 1.114 942 M CB -0.433 32.132 32.600 -0.059 0.000 1.361 942 M HN 0.170 nan 8.290 nan 0.000 0.408 943 K N 1.050 121.201 120.400 -0.415 0.000 2.097 943 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 943 K C 1.873 178.318 176.600 -0.258 0.000 1.050 943 K CA 1.540 57.572 56.287 -0.425 0.000 0.938 943 K CB -0.110 31.971 32.500 -0.698 0.000 0.718 943 K HN 0.240 nan 8.250 nan 0.000 0.442 944 A N 0.858 123.551 122.820 -0.211 0.000 2.016 944 A HA 0.141 4.460 4.320 -0.003 0.000 0.217 944 A C 2.285 179.680 177.584 -0.316 0.000 1.162 944 A CA 1.134 53.066 52.037 -0.174 0.000 0.662 944 A CB -0.487 18.457 19.000 -0.092 0.000 0.812 944 A HN 0.482 nan 8.150 nan 0.000 0.450 945 A N -0.135 122.443 122.820 -0.404 0.000 1.930 945 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 945 A C 2.053 179.452 177.584 -0.310 0.000 1.175 945 A CA 1.359 53.028 52.037 -0.613 0.000 0.627 945 A CB -0.460 18.303 19.000 -0.396 0.000 0.815 945 A HN 0.449 nan 8.150 nan 0.000 0.443 946 L N -1.457 119.647 121.223 -0.198 0.000 2.270 946 L HA 0.156 4.494 4.340 -0.003 0.000 0.210 946 L C 1.573 178.384 176.870 -0.099 0.000 1.104 946 L CA 0.610 55.378 54.840 -0.120 0.000 0.804 946 L CB -0.328 41.677 42.059 -0.091 0.000 0.937 946 L HN 0.588 nan 8.230 nan 0.000 0.450 947 G N 1.163 109.894 108.800 -0.115 0.000 2.248 947 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.263 947 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.263 947 G C -0.075 174.787 174.900 -0.063 0.000 1.082 947 G CA -0.351 44.704 45.100 -0.075 0.000 0.863 947 G HN 0.170 nan 8.290 nan 0.000 0.495 948 L N 0.152 121.321 121.223 -0.089 0.000 2.305 948 L HA 0.448 4.787 4.340 -0.003 0.000 0.281 948 L C 0.991 177.830 176.870 -0.052 0.000 1.085 948 L CA -0.536 54.258 54.840 -0.076 0.000 0.813 948 L CB 0.780 42.766 42.059 -0.121 0.000 1.157 948 L HN 0.109 nan 8.230 nan 0.000 0.436 949 K N 0.000 120.386 120.400 -0.023 0.000 2.780 949 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 949 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 949 K CB 0.000 32.503 32.500 0.005 0.000 1.064 949 K HN 0.000 nan 8.250 nan 0.000 0.543