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 1kh5_1_B DATA FIRST_RESID 506 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQDAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 506 V HA 0.000 nan 4.120 nan 0.000 0.244 506 V C 0.000 176.122 176.094 0.047 0.000 1.182 506 V CA 0.000 62.327 62.300 0.045 0.000 1.235 506 V CB 0.000 31.854 31.823 0.052 0.000 1.184 507 L N 0.613 121.850 121.223 0.023 0.000 2.436 507 L HA 0.627 4.967 4.340 0.000 0.000 0.265 507 L C 1.546 178.429 176.870 0.023 0.000 1.168 507 L CA 1.364 56.207 54.840 0.005 0.000 0.815 507 L CB 1.118 43.154 42.059 -0.038 0.000 1.109 507 L HN 0.738 nan 8.230 nan 0.000 0.462 508 E N 2.452 122.665 120.200 0.021 0.000 2.216 508 E HA -0.083 4.267 4.350 0.000 0.000 0.192 508 E C 0.754 177.391 176.600 0.061 0.000 0.973 508 E CA 0.470 56.916 56.400 0.077 0.000 0.851 508 E CB -0.080 29.660 29.700 0.066 0.000 0.804 508 E HN 0.673 nan 8.360 nan 0.000 0.477 509 N N 0.407 119.026 118.700 -0.136 0.000 2.437 509 N HA 0.173 4.913 4.740 0.000 0.000 0.259 509 N C 0.065 175.158 175.510 -0.695 0.000 0.983 509 N CA -0.387 52.385 53.050 -0.464 0.000 0.937 509 N CB 0.859 39.198 38.487 -0.247 0.000 1.122 509 N HN 0.010 nan 8.380 nan 0.000 0.499 510 R N 2.072 121.695 120.500 -1.461 0.000 2.629 510 R HA 0.330 4.670 4.340 0.000 0.000 0.386 510 R C -0.402 175.539 176.300 -0.598 0.000 1.071 510 R CA -0.369 55.254 56.100 -0.796 0.000 1.104 510 R CB 0.367 30.425 30.300 -0.404 0.000 1.370 510 R HN 0.520 nan 8.270 nan 0.000 0.574 511 A N 0.924 123.370 122.820 -0.623 0.000 2.304 511 A HA 0.661 4.981 4.320 0.000 0.000 0.271 511 A C 0.252 177.753 177.584 -0.139 0.000 1.091 511 A CA -0.288 51.621 52.037 -0.212 0.000 0.812 511 A CB 0.450 19.400 19.000 -0.083 0.000 1.056 511 A HN 0.307 nan 8.150 nan 0.000 0.489 512 A N 0.553 123.332 122.820 -0.069 0.000 2.546 512 A HA 0.278 4.598 4.320 0.000 0.000 0.243 512 A C 0.994 178.544 177.584 -0.056 0.000 1.063 512 A CA -0.110 51.895 52.037 -0.054 0.000 0.757 512 A CB 0.085 19.066 19.000 -0.033 0.000 0.991 512 A HN 0.796 nan 8.150 nan 0.000 0.503 513 Q N 1.463 121.230 119.800 -0.055 0.000 2.224 513 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 513 Q C 1.165 177.144 176.000 -0.035 0.000 0.970 513 Q CA 1.593 57.367 55.803 -0.050 0.000 0.865 513 Q CB -0.115 28.595 28.738 -0.047 0.000 0.922 513 Q HN 0.993 nan 8.270 nan 0.000 0.445 514 G N -0.092 108.691 108.800 -0.029 0.000 3.046 514 G HA2 0.047 4.007 3.960 0.000 0.000 0.137 514 G HA3 0.047 4.007 3.960 0.000 0.000 0.137 514 G C -1.149 173.739 174.900 -0.020 0.000 1.207 514 G CA -0.638 44.448 45.100 -0.023 0.000 1.218 514 G HN 0.199 nan 8.290 nan 0.000 0.625 515 N N 1.490 120.179 118.700 -0.018 0.000 2.405 515 N HA 0.160 4.900 4.740 0.000 0.000 0.260 515 N C 1.837 177.337 175.510 -0.016 0.000 1.152 515 N CA -0.135 52.906 53.050 -0.016 0.000 0.948 515 N CB 0.498 38.977 38.487 -0.014 0.000 1.111 515 N HN 0.473 nan 8.380 nan 0.000 0.485 516 I N 1.299 121.859 120.570 -0.016 0.000 2.916 516 I HA -0.110 4.060 4.170 0.000 0.000 0.267 516 I C 1.647 177.756 176.117 -0.013 0.000 1.263 516 I CA 0.911 62.202 61.300 -0.016 0.000 1.471 516 I CB -0.468 37.522 38.000 -0.016 0.000 1.089 516 I HN 0.453 nan 8.210 nan 0.000 0.468 517 T N -1.423 113.124 114.554 -0.013 0.000 3.081 517 T HA 0.504 4.854 4.350 0.000 0.000 0.250 517 T C 0.810 175.504 174.700 -0.010 0.000 1.100 517 T CA 0.162 62.255 62.100 -0.011 0.000 1.038 517 T CB -0.116 68.746 68.868 -0.010 0.000 0.962 517 T HN 0.412 nan 8.240 nan 0.000 0.516 518 A N 1.955 124.768 122.820 -0.011 0.000 2.294 518 A HA 0.728 5.048 4.320 0.000 0.000 0.330 518 A C -2.724 174.853 177.584 -0.011 0.000 1.133 518 A CA -2.228 49.803 52.037 -0.011 0.000 0.836 518 A CB 0.317 19.311 19.000 -0.011 0.000 1.190 518 A HN 0.174 nan 8.150 nan 0.000 0.492 519 P HA 0.241 nan 4.420 nan 0.000 0.258 519 P C 0.948 178.240 177.300 -0.012 0.000 1.187 519 P CA 2.118 65.212 63.100 -0.010 0.000 0.767 519 P CB 0.417 32.111 31.700 -0.009 0.000 0.770 520 G N 3.342 112.134 108.800 -0.013 0.000 2.184 520 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 520 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 520 G C 1.272 176.160 174.900 -0.019 0.000 0.975 520 G CA 0.277 45.367 45.100 -0.016 0.000 0.642 520 G HN 0.695 nan 8.290 nan 0.000 0.536 521 G N 0.213 109.002 108.800 -0.018 0.000 2.471 521 G HA2 0.307 4.267 3.960 0.000 0.000 0.219 521 G HA3 0.307 4.267 3.960 0.000 0.000 0.219 521 G C 1.607 176.493 174.900 -0.023 0.000 1.125 521 G CA 1.928 47.016 45.100 -0.020 0.000 0.775 521 G HN 1.581 nan 8.290 nan 0.000 0.548 522 A N -0.029 122.778 122.820 -0.022 0.000 2.275 522 A HA 0.390 4.710 4.320 0.000 0.000 0.212 522 A C 1.297 178.864 177.584 -0.028 0.000 1.201 522 A CA -0.435 51.588 52.037 -0.023 0.000 0.843 522 A CB 0.026 19.016 19.000 -0.017 0.000 0.873 522 A HN 0.307 nan 8.150 nan 0.000 0.492 523 R N 0.058 120.540 120.500 -0.030 0.000 2.585 523 R HA 0.181 4.521 4.340 0.000 0.000 0.275 523 R C 0.653 176.922 176.300 -0.053 0.000 1.018 523 R CA 0.167 56.246 56.100 -0.036 0.000 1.072 523 R CB 0.375 30.655 30.300 -0.033 0.000 0.953 523 R HN 0.359 nan 8.270 nan 0.000 0.419 524 R N 1.856 122.320 120.500 -0.059 0.000 2.282 524 R HA 0.182 4.522 4.340 0.000 0.000 0.195 524 R C 0.121 176.361 176.300 -0.100 0.000 0.909 524 R CA 0.197 56.241 56.100 -0.093 0.000 1.039 524 R CB 0.329 30.578 30.300 -0.086 0.000 1.015 524 R HN 0.382 nan 8.270 nan 0.000 0.513 525 L N 1.039 122.222 121.223 -0.067 0.000 2.307 525 L HA 0.232 4.572 4.340 0.000 0.000 0.282 525 L C 1.054 177.893 176.870 -0.052 0.000 1.051 525 L CA -0.265 54.541 54.840 -0.058 0.000 0.804 525 L CB 1.887 43.923 42.059 -0.038 0.000 1.197 525 L HN 0.093 nan 8.230 nan 0.000 0.431 526 T N -2.041 112.482 114.554 -0.051 0.000 3.054 526 T HA 0.464 4.814 4.350 0.000 0.000 0.255 526 T C 0.525 175.206 174.700 -0.031 0.000 1.035 526 T CA 0.129 62.204 62.100 -0.042 0.000 0.941 526 T CB 0.552 69.392 68.868 -0.047 0.000 1.026 526 T HN 0.793 nan 8.240 nan 0.000 0.533 527 G N 0.427 109.211 108.800 -0.027 0.000 2.341 527 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 527 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 527 G C -2.190 172.700 174.900 -0.017 0.000 1.274 527 G CA -0.888 44.200 45.100 -0.020 0.000 0.853 527 G HN 0.179 nan 8.290 nan 0.000 0.493 528 D N -0.264 120.129 120.400 -0.013 0.000 2.389 528 D HA 0.389 5.029 4.640 0.000 0.000 0.247 528 D C 1.352 177.647 176.300 -0.009 0.000 1.128 528 D CA 0.025 54.019 54.000 -0.010 0.000 0.884 528 D CB 0.931 41.726 40.800 -0.008 0.000 1.194 528 D HN 0.475 nan 8.370 nan 0.000 0.441 529 Q N 1.255 121.051 119.800 -0.007 0.000 2.198 529 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 529 Q C 0.889 176.888 176.000 -0.002 0.000 0.848 529 Q CA -0.293 55.508 55.803 -0.004 0.000 0.974 529 Q CB 0.420 29.157 28.738 -0.003 0.000 1.115 529 Q HN 0.327 nan 8.270 nan 0.000 0.494 530 T N 1.270 115.822 114.554 -0.003 0.000 2.652 530 T HA -0.212 4.138 4.350 0.000 0.000 0.267 530 T C 1.990 176.688 174.700 -0.004 0.000 1.039 530 T CA 1.826 63.924 62.100 -0.003 0.000 1.153 530 T CB -0.276 68.590 68.868 -0.004 0.000 0.863 530 T HN 0.550 nan 8.240 nan 0.000 0.428 531 A N 1.409 124.226 122.820 -0.004 0.000 1.902 531 A HA 0.172 4.492 4.320 0.000 0.000 0.217 531 A C 2.663 180.245 177.584 -0.003 0.000 1.181 531 A CA 1.877 53.911 52.037 -0.005 0.000 0.623 531 A CB -1.158 17.839 19.000 -0.005 0.000 0.818 531 A HN 0.514 nan 8.150 nan 0.000 0.443 532 A N -0.584 122.236 122.820 -0.000 0.000 1.902 532 A HA -0.044 4.277 4.320 0.000 0.000 0.217 532 A C 2.120 179.707 177.584 0.006 0.000 1.181 532 A CA 1.564 53.604 52.037 0.006 0.000 0.623 532 A CB -0.506 18.500 19.000 0.009 0.000 0.818 532 A HN 0.409 nan 8.150 nan 0.000 0.443 533 L N -0.476 120.749 121.223 0.003 0.000 2.056 533 L HA -0.117 4.223 4.340 0.000 0.000 0.207 533 L C 2.648 179.511 176.870 -0.011 0.000 1.078 533 L CA 1.642 56.482 54.840 0.000 0.000 0.749 533 L CB -1.028 41.032 42.059 0.001 0.000 0.901 533 L HN 0.450 nan 8.230 nan 0.000 0.433 534 R N -0.199 120.294 120.500 -0.012 0.000 2.096 534 R HA -0.192 4.148 4.340 0.000 0.000 0.240 534 R C 1.812 178.096 176.300 -0.026 0.000 1.139 534 R CA 1.579 57.668 56.100 -0.019 0.000 0.952 534 R CB -0.280 30.011 30.300 -0.015 0.000 0.854 534 R HN 0.483 nan 8.270 nan 0.000 0.436 535 N N 0.130 118.818 118.700 -0.020 0.000 2.309 535 N HA -0.071 4.669 4.740 0.000 0.000 0.182 535 N C 1.511 176.998 175.510 -0.039 0.000 1.018 535 N CA 0.977 54.013 53.050 -0.025 0.000 0.876 535 N CB -0.120 38.359 38.487 -0.012 0.000 0.972 535 N HN 0.054 nan 8.380 nan 0.000 0.434 536 S N 0.334 116.012 115.700 -0.036 0.000 2.481 536 S HA 0.122 4.592 4.470 0.000 0.000 0.231 536 S C 0.774 175.315 174.600 -0.097 0.000 0.996 536 S CA 0.128 58.291 58.200 -0.063 0.000 0.942 536 S CB 0.065 63.249 63.200 -0.026 0.000 0.768 536 S HN 0.239 nan 8.310 nan 0.000 0.520 537 L N 2.175 123.352 121.223 -0.076 0.000 2.312 537 L HA 0.377 4.717 4.340 0.000 0.000 0.287 537 L C 0.117 176.925 176.870 -0.103 0.000 1.091 537 L CA -0.289 54.499 54.840 -0.086 0.000 0.846 537 L CB 0.740 42.761 42.059 -0.063 0.000 1.219 537 L HN 0.011 nan 8.230 nan 0.000 0.439 538 S N 1.435 117.052 115.700 -0.137 0.000 2.538 538 S HA 0.393 4.864 4.470 0.000 0.000 0.288 538 S C -0.202 174.256 174.600 -0.237 0.000 1.108 538 S CA -0.795 57.316 58.200 -0.149 0.000 0.971 538 S CB 1.408 64.531 63.200 -0.129 0.000 1.041 538 S HN 0.681 nan 8.310 nan 0.000 0.483 539 D N 2.776 123.025 120.400 -0.252 0.000 2.501 539 D HA 0.134 4.774 4.640 0.000 0.000 0.226 539 D C 0.293 176.433 176.300 -0.266 0.000 1.198 539 D CA -0.404 53.324 54.000 -0.454 0.000 0.830 539 D CB -0.133 40.469 40.800 -0.329 0.000 1.014 539 D HN 0.646 nan 8.370 nan 0.000 0.496 540 K N 0.510 120.836 120.400 -0.124 0.000 2.168 540 K HA 0.360 4.680 4.320 0.000 0.000 0.258 540 K C -2.354 174.320 176.600 0.124 0.000 1.010 540 K CA -1.376 54.908 56.287 -0.004 0.000 0.929 540 K CB 0.193 32.683 32.500 -0.017 0.000 0.998 540 K HN -0.149 nan 8.250 nan 0.000 0.479 541 P HA 0.012 nan 4.420 nan 0.000 0.271 541 P C -1.012 176.329 177.300 0.068 0.000 1.218 541 P CA -0.253 62.923 63.100 0.125 0.000 0.780 541 P CB 1.034 32.764 31.700 0.049 0.000 0.901 542 A N 2.962 125.795 122.820 0.021 0.000 2.301 542 A HA 0.207 4.527 4.320 0.000 0.000 0.298 542 A C 1.373 178.929 177.584 -0.047 0.000 1.185 542 A CA -0.531 51.498 52.037 -0.013 0.000 0.830 542 A CB 0.232 19.210 19.000 -0.036 0.000 1.112 542 A HN 0.625 nan 8.150 nan 0.000 0.508 543 K N 1.579 121.949 120.400 -0.050 0.000 2.137 543 K HA -0.007 4.313 4.320 0.000 0.000 0.202 543 K C -0.099 176.419 176.600 -0.136 0.000 1.052 543 K CA 0.851 57.102 56.287 -0.060 0.000 0.961 543 K CB -0.003 32.478 32.500 -0.032 0.000 0.741 543 K HN 0.829 nan 8.250 nan 0.000 0.452 544 N N 0.056 118.626 118.700 -0.218 0.000 2.312 544 N HA 0.368 5.108 4.740 0.000 0.000 0.296 544 N C -1.064 174.269 175.510 -0.295 0.000 1.193 544 N CA -0.514 52.249 53.050 -0.478 0.000 0.773 544 N CB 2.149 40.022 38.487 -1.023 0.000 1.435 544 N HN -0.035 nan 8.380 nan 0.000 0.484 545 I N 1.460 121.857 120.570 -0.288 0.000 2.534 545 I HA 0.425 4.595 4.170 0.000 0.000 0.288 545 I C -0.817 175.200 176.117 -0.166 0.000 1.077 545 I CA -0.538 60.700 61.300 -0.104 0.000 1.051 545 I CB 2.114 40.172 38.000 0.097 0.000 1.234 545 I HN 0.280 nan 8.210 nan 0.000 0.425 546 I N 6.894 127.402 120.570 -0.104 0.000 2.411 546 I HA 0.296 4.466 4.170 0.000 0.000 0.284 546 I C -0.976 175.057 176.117 -0.139 0.000 1.012 546 I CA -0.692 60.535 61.300 -0.120 0.000 1.119 546 I CB 1.973 39.970 38.000 -0.006 0.000 1.261 546 I HN 0.280 nan 8.210 nan 0.000 0.448 547 L N 8.267 129.352 121.223 -0.230 0.000 2.280 547 L HA 0.508 4.848 4.340 0.000 0.000 0.287 547 L C -1.034 175.722 176.870 -0.190 0.000 1.023 547 L CA -0.215 54.515 54.840 -0.183 0.000 0.819 547 L CB 0.820 42.793 42.059 -0.143 0.000 1.212 547 L HN 0.375 nan 8.230 nan 0.000 0.420 548 L N 6.457 127.572 121.223 -0.179 0.000 2.296 548 L HA 0.494 4.834 4.340 0.000 0.000 0.286 548 L C -0.420 176.322 176.870 -0.212 0.000 1.023 548 L CA -0.468 54.271 54.840 -0.170 0.000 0.812 548 L CB 1.669 43.639 42.059 -0.147 0.000 1.223 548 L HN 0.487 nan 8.230 nan 0.000 0.421 549 I N 2.456 122.910 120.570 -0.193 0.000 2.406 549 I HA 0.375 4.545 4.170 0.000 0.000 0.290 549 I C 0.672 176.700 176.117 -0.149 0.000 0.999 549 I CA -0.347 60.824 61.300 -0.216 0.000 1.124 549 I CB 1.806 39.686 38.000 -0.199 0.000 1.289 549 I HN 0.585 nan 8.210 nan 0.000 0.441 550 G N 4.902 113.604 108.800 -0.163 0.000 2.428 550 G HA2 0.142 4.102 3.960 0.000 0.000 0.320 550 G HA3 0.142 4.102 3.960 0.000 0.000 0.320 550 G C -0.200 174.620 174.900 -0.134 0.000 1.098 550 G CA -0.339 44.674 45.100 -0.145 0.000 0.984 550 G HN 0.602 nan 8.290 nan 0.000 0.444 551 D N 2.236 122.583 120.400 -0.088 0.000 2.412 551 D HA 0.268 4.908 4.640 0.000 0.000 0.257 551 D C 1.463 177.684 176.300 -0.132 0.000 1.217 551 D CA 1.500 55.449 54.000 -0.085 0.000 0.897 551 D CB 0.735 41.551 40.800 0.028 0.000 1.132 551 D HN 0.794 nan 8.370 nan 0.000 0.493 552 G N 4.196 112.786 108.800 -0.349 0.000 2.143 552 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 552 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 552 G C 0.629 175.465 174.900 -0.106 0.000 0.991 552 G CA 0.402 45.361 45.100 -0.236 0.000 0.689 552 G HN 0.581 nan 8.290 nan 0.000 0.522 553 M N 2.007 121.519 119.600 -0.147 0.000 3.176 553 M HA 0.482 4.962 4.480 0.000 0.000 0.284 553 M C 1.059 177.318 176.300 -0.069 0.000 1.392 553 M CA 0.370 55.611 55.300 -0.098 0.000 1.520 553 M CB -0.552 31.975 32.600 -0.122 0.000 1.100 553 M HN 0.258 nan 8.290 nan 0.000 0.555 554 G N 1.480 110.267 108.800 -0.022 0.000 2.588 554 G HA2 0.088 4.048 3.960 0.000 0.000 0.278 554 G HA3 0.088 4.048 3.960 0.000 0.000 0.278 554 G C 0.295 175.209 174.900 0.024 0.000 1.307 554 G CA -0.404 44.707 45.100 0.018 0.000 1.016 554 G HN 0.676 nan 8.290 nan 0.000 0.503 555 D N -0.740 119.686 120.400 0.043 0.000 2.178 555 D HA -0.158 4.482 4.640 0.000 0.000 0.201 555 D C 2.469 178.797 176.300 0.046 0.000 0.980 555 D CA 1.573 55.600 54.000 0.045 0.000 0.842 555 D CB 0.113 40.944 40.800 0.052 0.000 0.948 555 D HN 0.296 nan 8.370 nan 0.000 0.472 556 S N 0.615 116.341 115.700 0.043 0.000 2.356 556 S HA -0.183 4.287 4.470 0.000 0.000 0.223 556 S C 1.803 176.421 174.600 0.029 0.000 1.032 556 S CA 1.242 59.462 58.200 0.032 0.000 1.005 556 S CB 0.071 63.286 63.200 0.024 0.000 0.867 556 S HN 0.045 nan 8.310 nan 0.000 0.449 557 E N 1.182 121.397 120.200 0.024 0.000 2.077 557 E HA -0.010 4.340 4.350 0.000 0.000 0.193 557 E C 1.934 178.563 176.600 0.048 0.000 0.989 557 E CA 1.242 57.651 56.400 0.016 0.000 0.800 557 E CB -0.346 29.346 29.700 -0.012 0.000 0.746 557 E HN 0.595 nan 8.360 nan 0.000 0.452 558 I N 0.503 121.108 120.570 0.058 0.000 2.226 558 I HA -0.278 3.892 4.170 0.000 0.000 0.245 558 I C 2.000 178.229 176.117 0.187 0.000 1.100 558 I CA 1.416 62.791 61.300 0.126 0.000 1.374 558 I CB -0.485 37.575 38.000 0.101 0.000 1.057 558 I HN 0.136 nan 8.210 nan 0.000 0.413 559 T N 0.849 115.470 114.554 0.111 0.000 2.708 559 T HA -0.137 4.213 4.350 0.000 0.000 0.266 559 T C 2.103 176.855 174.700 0.087 0.000 1.037 559 T CA 1.389 63.541 62.100 0.085 0.000 1.146 559 T CB -0.377 68.525 68.868 0.056 0.000 0.865 559 T HN 0.465 nan 8.240 nan 0.000 0.435 560 A N 1.675 124.547 122.820 0.087 0.000 1.883 560 A HA 0.091 4.411 4.320 0.000 0.000 0.217 560 A C 2.675 180.354 177.584 0.159 0.000 1.186 560 A CA 1.997 54.092 52.037 0.097 0.000 0.624 560 A CB -1.227 17.809 19.000 0.061 0.000 0.822 560 A HN 0.519 nan 8.150 nan 0.000 0.444 561 A N -0.615 122.319 122.820 0.190 0.000 1.902 561 A HA -0.154 4.166 4.320 0.000 0.000 0.217 561 A C 2.277 180.041 177.584 0.299 0.000 1.181 561 A CA 1.708 53.923 52.037 0.297 0.000 0.623 561 A CB -0.501 18.686 19.000 0.312 0.000 0.818 561 A HN 0.561 nan 8.150 nan 0.000 0.443 562 R N -0.299 120.266 120.500 0.108 0.000 2.073 562 R HA -0.163 4.177 4.340 0.000 0.000 0.234 562 R C 1.811 178.022 176.300 -0.149 0.000 1.134 562 R CA 1.717 57.584 56.100 -0.388 0.000 0.952 562 R CB -0.373 29.720 30.300 -0.344 0.000 0.850 562 R HN 0.496 nan 8.270 nan 0.000 0.433 563 N N 0.057 118.752 118.700 -0.007 0.000 2.061 563 N HA -0.233 4.507 4.740 0.000 0.000 0.193 563 N C 1.494 177.032 175.510 0.047 0.000 1.030 563 N CA 1.525 54.587 53.050 0.020 0.000 0.856 563 N CB -0.625 37.896 38.487 0.058 0.000 1.023 563 N HN 0.326 nan 8.380 nan 0.000 0.424 564 Y N 0.872 121.195 120.300 0.039 0.000 2.130 564 Y HA -0.007 4.543 4.550 0.000 0.000 0.287 564 Y C 2.269 178.225 175.900 0.094 0.000 1.124 564 Y CA 1.895 60.045 58.100 0.085 0.000 1.118 564 Y CB -0.465 38.091 38.460 0.159 0.000 0.994 564 Y HN 0.067 nan 8.280 nan 0.000 0.497 565 A N -0.408 122.576 122.820 0.274 0.000 1.930 565 A HA -0.037 4.283 4.320 0.000 0.000 0.215 565 A C 1.818 179.406 177.584 0.007 0.000 1.176 565 A CA 1.671 53.844 52.037 0.226 0.000 0.632 565 A CB -0.240 19.010 19.000 0.417 0.000 0.819 565 A HN 0.498 nan 8.150 nan 0.000 0.445 566 E N -1.286 118.843 120.200 -0.118 0.000 2.511 566 E HA 0.331 4.681 4.350 0.000 0.000 0.209 566 E C 0.697 177.231 176.600 -0.109 0.000 0.986 566 E CA 0.658 56.971 56.400 -0.146 0.000 0.974 566 E CB 0.499 30.028 29.700 -0.285 0.000 1.030 566 E HN 0.719 nan 8.360 nan 0.000 0.490 567 G N 1.064 109.802 108.800 -0.104 0.000 2.692 567 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 567 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 567 G C 0.819 175.681 174.900 -0.064 0.000 1.243 567 G CA -0.136 44.919 45.100 -0.075 0.000 0.782 567 G HN 0.190 nan 8.290 nan 0.000 0.625 568 A N 0.436 123.232 122.820 -0.040 0.000 1.927 568 A HA 0.164 4.484 4.320 0.000 0.000 0.220 568 A C 2.730 180.299 177.584 -0.024 0.000 1.185 568 A CA 2.830 54.851 52.037 -0.026 0.000 0.639 568 A CB -0.710 18.282 19.000 -0.015 0.000 0.820 568 A HN 2.441 nan 8.150 nan 0.000 0.451 569 G N -1.185 107.601 108.800 -0.023 0.000 2.985 569 G HA2 0.399 4.359 3.960 0.000 0.000 0.209 569 G HA3 0.399 4.359 3.960 0.000 0.000 0.209 569 G C 0.718 175.616 174.900 -0.004 0.000 1.165 569 G CA 0.694 45.784 45.100 -0.016 0.000 0.776 569 G HN 0.775 nan 8.290 nan 0.000 0.541 570 G N -0.278 108.516 108.800 -0.011 0.000 2.525 570 G HA2 0.573 4.533 3.960 0.000 0.000 0.287 570 G HA3 0.573 4.533 3.960 0.000 0.000 0.287 570 G C -0.845 174.117 174.900 0.104 0.000 1.350 570 G CA -0.825 44.292 45.100 0.029 0.000 1.039 570 G HN 0.608 nan 8.290 nan 0.000 0.513 571 F N -2.205 117.649 119.950 -0.160 0.000 2.650 571 F HA 0.609 5.136 4.527 0.000 0.000 0.310 571 F C -1.845 173.888 175.800 -0.111 0.000 1.112 571 F CA -1.655 56.258 58.000 -0.144 0.000 0.986 571 F CB 1.249 40.220 39.000 -0.048 0.000 1.285 571 F HN 0.300 nan 8.300 nan 0.000 0.440 572 F N 4.264 123.959 119.950 -0.426 0.000 2.506 572 F HA 0.343 4.870 4.527 0.000 0.000 0.371 572 F C 1.457 176.738 175.800 -0.864 0.000 1.078 572 F CA -0.266 57.445 58.000 -0.482 0.000 1.195 572 F CB 1.218 40.076 39.000 -0.236 0.000 1.099 572 F HN 0.608 nan 8.300 nan 0.000 0.548 573 K N 2.073 122.130 120.400 -0.571 0.000 2.360 573 K HA -0.095 4.225 4.320 0.000 0.000 0.201 573 K C 1.841 178.293 176.600 -0.246 0.000 1.046 573 K CA 1.073 57.038 56.287 -0.536 0.000 0.945 573 K CB -0.012 32.337 32.500 -0.252 0.000 0.750 573 K HN 0.890 nan 8.250 nan 0.000 0.464 574 G N 0.963 109.660 108.800 -0.171 0.000 2.760 574 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 574 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 574 G C 1.409 176.246 174.900 -0.105 0.000 1.212 574 G CA -0.249 44.774 45.100 -0.129 0.000 0.858 574 G HN 0.013 nan 8.290 nan 0.000 0.611 575 I N 1.613 122.104 120.570 -0.132 0.000 2.194 575 I HA -0.170 4.000 4.170 0.000 0.000 0.246 575 I C 1.527 177.654 176.117 0.017 0.000 1.093 575 I CA 1.391 62.631 61.300 -0.100 0.000 1.355 575 I CB -0.050 37.816 38.000 -0.223 0.000 1.046 575 I HN 0.091 nan 8.210 nan 0.000 0.413 576 D N 0.513 120.969 120.400 0.092 0.000 2.340 576 D HA 0.114 4.754 4.640 0.000 0.000 0.220 576 D C 1.680 178.118 176.300 0.230 0.000 1.039 576 D CA 0.518 54.628 54.000 0.184 0.000 0.866 576 D CB 0.380 41.365 40.800 0.308 0.000 0.913 576 D HN 0.310 nan 8.370 nan 0.000 0.523 577 A N 0.108 123.016 122.820 0.147 0.000 2.275 577 A HA 0.158 4.478 4.320 0.000 0.000 0.212 577 A C 0.784 178.428 177.584 0.099 0.000 1.201 577 A CA -0.156 51.988 52.037 0.179 0.000 0.843 577 A CB -0.098 18.979 19.000 0.129 0.000 0.873 577 A HN 0.080 nan 8.150 nan 0.000 0.492 578 L N 1.418 122.688 121.223 0.079 0.000 2.313 578 L HA 0.221 4.561 4.340 0.000 0.000 0.282 578 L C -0.829 176.106 176.870 0.107 0.000 1.092 578 L CA -1.232 53.665 54.840 0.096 0.000 0.831 578 L CB 0.852 42.951 42.059 0.067 0.000 1.159 578 L HN 0.152 nan 8.230 nan 0.000 0.442 579 P HA -0.116 nan 4.420 nan 0.000 0.216 579 P C 0.241 177.580 177.300 0.065 0.000 1.153 579 P CA 0.945 64.107 63.100 0.102 0.000 0.848 579 P CB 0.368 32.144 31.700 0.126 0.000 0.787 580 L N 1.587 122.844 121.223 0.057 0.000 2.281 580 L HA 0.272 4.613 4.340 0.000 0.000 0.285 580 L C 0.820 177.703 176.870 0.022 0.000 1.074 580 L CA 0.386 55.243 54.840 0.029 0.000 0.817 580 L CB 0.168 42.235 42.059 0.014 0.000 1.168 580 L HN 0.111 nan 8.230 nan 0.000 0.434 581 T N -0.041 114.524 114.554 0.018 0.000 2.916 581 T HA 0.951 5.301 4.350 0.000 0.000 0.292 581 T C -0.003 174.702 174.700 0.009 0.000 1.055 581 T CA -0.619 61.486 62.100 0.009 0.000 1.009 581 T CB 2.786 71.664 68.868 0.017 0.000 1.118 581 T HN 0.740 nan 8.240 nan 0.000 0.497 582 G N 0.206 109.005 108.800 -0.001 0.000 2.619 582 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 582 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 582 G C -2.217 172.695 174.900 0.020 0.000 1.330 582 G CA -0.938 44.173 45.100 0.019 0.000 0.789 582 G HN 0.737 nan 8.290 nan 0.000 0.487 583 Q N -0.560 119.279 119.800 0.065 0.000 2.356 583 Q HA 0.634 4.974 4.340 0.000 0.000 0.270 583 Q C -1.331 174.800 176.000 0.220 0.000 1.058 583 Q CA -0.804 55.066 55.803 0.111 0.000 0.802 583 Q CB 2.588 31.393 28.738 0.111 0.000 1.303 583 Q HN 0.733 nan 8.270 nan 0.000 0.444 584 Y N -1.456 118.904 120.300 0.100 0.000 2.545 584 Y HA 0.837 5.387 4.550 0.000 0.000 0.348 584 Y C -0.677 175.301 175.900 0.129 0.000 1.002 584 Y CA -1.874 56.294 58.100 0.112 0.000 1.039 584 Y CB 0.523 39.051 38.460 0.113 0.000 1.271 584 Y HN 0.585 nan 8.280 nan 0.000 0.467 585 T N -0.023 114.578 114.554 0.079 0.000 2.922 585 T HA 0.492 4.842 4.350 0.000 0.000 0.285 585 T C -0.563 173.952 174.700 -0.308 0.000 1.005 585 T CA -0.180 61.860 62.100 -0.101 0.000 1.061 585 T CB 0.819 69.738 68.868 0.085 0.000 1.007 585 T HN 0.973 nan 8.240 nan 0.000 0.502 586 H N -1.247 117.772 119.070 -0.086 0.000 2.904 586 H HA 0.289 4.845 4.556 0.000 0.000 0.242 586 H C -0.415 174.854 175.328 -0.098 0.000 1.193 586 H CA -1.200 54.734 56.048 -0.190 0.000 0.946 586 H CB -1.397 28.309 29.762 -0.094 0.000 2.135 586 H HN 0.721 nan 8.280 nan 0.000 0.652 587 Y N 0.652 120.910 120.300 -0.071 0.000 2.597 587 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 587 Y C 0.484 176.374 175.900 -0.016 0.000 1.216 587 Y CA -0.677 57.415 58.100 -0.013 0.000 1.463 587 Y CB 0.394 38.834 38.460 -0.033 0.000 1.303 587 Y HN 0.333 nan 8.280 nan 0.000 0.576 588 A N 4.443 127.324 122.820 0.102 0.000 2.717 588 A HA 0.837 5.158 4.320 0.000 0.000 0.262 588 A C -0.794 176.830 177.584 0.066 0.000 1.483 588 A CA -1.035 51.013 52.037 0.018 0.000 0.889 588 A CB 0.460 19.473 19.000 0.021 0.000 1.604 588 A HN 0.831 nan 8.150 nan 0.000 0.523 589 L N 0.064 121.307 121.223 0.034 0.000 2.388 589 L HA 0.371 4.711 4.340 0.000 0.000 0.264 589 L C -0.236 176.656 176.870 0.036 0.000 0.998 589 L CA -0.853 54.006 54.840 0.031 0.000 0.817 589 L CB 1.796 43.872 42.059 0.029 0.000 1.338 589 L HN 0.765 nan 8.230 nan 0.000 0.414 590 N N 1.996 120.694 118.700 -0.003 0.000 2.470 590 N HA 0.032 4.772 4.740 0.000 0.000 0.268 590 N C 0.543 176.046 175.510 -0.012 0.000 1.136 590 N CA 0.094 53.141 53.050 -0.007 0.000 0.961 590 N CB 1.564 40.031 38.487 -0.033 0.000 1.067 590 N HN 0.666 nan 8.380 nan 0.000 0.468 591 K N 3.746 124.124 120.400 -0.037 0.000 2.063 591 K HA -0.160 4.160 4.320 0.000 0.000 0.208 591 K C 1.303 177.829 176.600 -0.123 0.000 1.048 591 K CA 1.435 57.627 56.287 -0.158 0.000 0.928 591 K CB 0.242 32.476 32.500 -0.443 0.000 0.713 591 K HN 0.518 nan 8.250 nan 0.000 0.442 592 K N -0.531 119.816 120.400 -0.089 0.000 1.980 592 K HA -0.092 4.228 4.320 0.000 0.000 0.208 592 K C 2.221 178.803 176.600 -0.030 0.000 1.043 592 K CA 2.004 58.256 56.287 -0.058 0.000 0.938 592 K CB -0.266 32.205 32.500 -0.048 0.000 0.724 592 K HN 0.332 nan 8.250 nan 0.000 0.438 593 T N -2.648 111.891 114.554 -0.026 0.000 3.043 593 T HA 0.102 4.452 4.350 0.000 0.000 0.263 593 T C 1.514 176.209 174.700 -0.009 0.000 1.094 593 T CA 0.696 62.788 62.100 -0.014 0.000 1.127 593 T CB 0.076 68.935 68.868 -0.015 0.000 0.905 593 T HN 0.415 nan 8.240 nan 0.000 0.490 594 G N 1.503 110.294 108.800 -0.016 0.000 2.155 594 G HA2 -0.269 3.692 3.960 0.000 0.000 0.257 594 G HA3 -0.269 3.692 3.960 0.000 0.000 0.257 594 G C 0.006 174.899 174.900 -0.011 0.000 0.983 594 G CA 0.461 45.554 45.100 -0.011 0.000 0.676 594 G HN 0.685 nan 8.290 nan 0.000 0.528 595 K N 1.079 121.463 120.400 -0.027 0.000 2.098 595 K HA 0.473 4.793 4.320 0.000 0.000 0.257 595 K C -2.159 174.382 176.600 -0.099 0.000 0.999 595 K CA -1.774 54.481 56.287 -0.052 0.000 0.924 595 K CB 1.215 33.683 32.500 -0.052 0.000 1.028 595 K HN 0.052 nan 8.250 nan 0.000 0.466 596 P HA -0.024 nan 4.420 nan 0.000 0.271 596 P C -1.059 175.935 177.300 -0.510 0.000 1.218 596 P CA 0.083 63.014 63.100 -0.283 0.000 0.780 596 P CB 0.581 31.990 31.700 -0.485 0.000 0.901 597 D N 1.746 121.958 120.400 -0.313 0.000 2.414 597 D HA 0.136 4.776 4.640 0.000 0.000 0.232 597 D C 0.581 176.757 176.300 -0.207 0.000 1.070 597 D CA -0.646 53.200 54.000 -0.256 0.000 0.839 597 D CB 0.362 41.125 40.800 -0.063 0.000 1.079 597 D HN 0.174 nan 8.370 nan 0.000 0.521 598 Y N 1.637 121.983 120.300 0.077 0.000 2.315 598 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 598 Y C 1.056 177.031 175.900 0.126 0.000 1.154 598 Y CA 0.497 58.648 58.100 0.084 0.000 1.229 598 Y CB 0.020 38.498 38.460 0.031 0.000 0.980 598 Y HN 0.153 nan 8.280 nan 0.000 0.540 599 V N 0.395 120.436 119.914 0.213 0.000 2.350 599 V HA 0.223 4.344 4.120 0.000 0.000 0.285 599 V C 0.252 176.433 176.094 0.145 0.000 1.014 599 V CA -1.001 61.417 62.300 0.196 0.000 0.831 599 V CB 1.213 33.126 31.823 0.150 0.000 1.000 599 V HN 0.044 nan 8.190 nan 0.000 0.433 600 T N 3.379 118.046 114.554 0.188 0.000 2.849 600 T HA 0.315 4.665 4.350 0.000 0.000 0.284 600 T C -0.160 174.604 174.700 0.106 0.000 1.004 600 T CA -0.428 61.751 62.100 0.131 0.000 1.021 600 T CB 0.963 69.932 68.868 0.167 0.000 1.013 600 T HN 0.941 nan 8.240 nan 0.000 0.527 601 D N 0.624 121.068 120.400 0.074 0.000 2.549 601 D HA 0.312 4.952 4.640 0.000 0.000 0.270 601 D C 0.994 177.390 176.300 0.159 0.000 1.181 601 D CA -0.588 53.472 54.000 0.100 0.000 1.070 601 D CB 0.530 41.340 40.800 0.016 0.000 1.154 601 D HN 0.428 nan 8.370 nan 0.000 0.602 602 S N -0.719 115.121 115.700 0.233 0.000 2.453 602 S HA 0.041 4.511 4.470 0.000 0.000 0.231 602 S C 1.805 176.438 174.600 0.055 0.000 1.005 602 S CA 0.744 59.083 58.200 0.231 0.000 0.949 602 S CB -0.313 63.053 63.200 0.276 0.000 0.774 602 S HN 0.646 nan 8.310 nan 0.000 0.510 603 A N 1.792 124.610 122.820 -0.005 0.000 1.874 603 A HA 0.397 4.717 4.320 0.000 0.000 0.214 603 A C 2.366 179.836 177.584 -0.190 0.000 1.189 603 A CA 1.201 53.174 52.037 -0.107 0.000 0.615 603 A CB -1.080 17.859 19.000 -0.102 0.000 0.830 603 A HN 0.500 nan 8.150 nan 0.000 0.443 604 A N 0.477 123.203 122.820 -0.157 0.000 1.930 604 A HA -0.062 4.258 4.320 0.000 0.000 0.217 604 A C 2.483 179.950 177.584 -0.194 0.000 1.175 604 A CA 2.235 54.157 52.037 -0.191 0.000 0.627 604 A CB -0.887 18.034 19.000 -0.132 0.000 0.815 604 A HN 0.809 nan 8.150 nan 0.000 0.443 605 S N 0.476 116.102 115.700 -0.123 0.000 2.355 605 S HA 0.029 4.499 4.470 0.000 0.000 0.222 605 S C 2.171 176.501 174.600 -0.450 0.000 1.031 605 S CA 1.212 59.355 58.200 -0.094 0.000 0.993 605 S CB -0.845 62.435 63.200 0.135 0.000 0.859 605 S HN 0.867 nan 8.310 nan 0.000 0.453 606 A N 1.906 124.277 122.820 -0.748 0.000 1.908 606 A HA -0.067 4.253 4.320 0.000 0.000 0.218 606 A C 2.406 179.280 177.584 -1.183 0.000 1.181 606 A CA 2.139 53.223 52.037 -1.589 0.000 0.627 606 A CB -1.694 16.837 19.000 -0.781 0.000 0.818 606 A HN 0.547 nan 8.150 nan 0.000 0.445 607 T N 0.181 114.357 114.554 -0.631 0.000 2.788 607 T HA -0.010 4.340 4.350 0.000 0.000 0.268 607 T C 2.206 176.658 174.700 -0.413 0.000 1.044 607 T CA 1.500 63.330 62.100 -0.450 0.000 1.139 607 T CB -0.420 68.251 68.868 -0.328 0.000 0.867 607 T HN 0.612 nan 8.240 nan 0.000 0.454 608 A N 1.477 124.081 122.820 -0.361 0.000 1.877 608 A HA -0.106 4.214 4.320 0.000 0.000 0.216 608 A C 2.152 179.685 177.584 -0.085 0.000 1.186 608 A CA 1.863 53.768 52.037 -0.220 0.000 0.620 608 A CB -1.099 17.808 19.000 -0.156 0.000 0.822 608 A HN 0.857 nan 8.150 nan 0.000 0.443 609 W N 1.015 122.318 121.300 0.004 0.000 2.584 609 W HA 0.034 4.694 4.660 0.000 0.000 0.264 609 W C 1.862 178.480 176.519 0.164 0.000 1.264 609 W CA 1.286 58.698 57.345 0.111 0.000 1.306 609 W CB -0.917 28.637 29.460 0.156 0.000 1.110 609 W HN 0.348 nan 8.180 nan 0.000 0.606 610 S N -1.531 114.109 115.700 -0.101 0.000 2.486 610 S HA 0.082 4.552 4.470 0.000 0.000 0.220 610 S C 1.444 176.025 174.600 -0.032 0.000 1.011 610 S CA 1.074 59.309 58.200 0.058 0.000 0.921 610 S CB -0.414 62.694 63.200 -0.153 0.000 0.785 610 S HN 0.191 nan 8.310 nan 0.000 0.517 611 T N -0.005 114.310 114.554 -0.398 0.000 2.964 611 T HA 0.478 4.828 4.350 0.000 0.000 0.249 611 T C 1.253 175.052 174.700 -1.501 0.000 1.000 611 T CA 0.571 62.207 62.100 -0.774 0.000 0.992 611 T CB 0.261 68.888 68.868 -0.400 0.000 1.087 611 T HN 0.796 nan 8.240 nan 0.000 0.489 612 G N 1.324 109.515 108.800 -1.015 0.000 2.157 612 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 612 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 612 G C 0.062 174.801 174.900 -0.269 0.000 0.979 612 G CA 0.253 44.963 45.100 -0.651 0.000 0.650 612 G HN 0.659 nan 8.290 nan 0.000 0.529 613 V N 0.555 120.258 119.914 -0.351 0.000 2.656 613 V HA 0.697 4.817 4.120 0.000 0.000 0.307 613 V C -0.069 175.886 176.094 -0.232 0.000 1.051 613 V CA -1.271 60.860 62.300 -0.281 0.000 0.893 613 V CB 1.717 33.273 31.823 -0.445 0.000 0.999 613 V HN 0.182 nan 8.190 nan 0.000 0.426 614 K N 2.757 123.049 120.400 -0.179 0.000 2.258 614 K HA 0.494 4.814 4.320 0.000 0.000 0.264 614 K C -0.094 176.418 176.600 -0.147 0.000 1.007 614 K CA 0.035 56.219 56.287 -0.173 0.000 0.941 614 K CB 1.489 33.901 32.500 -0.147 0.000 0.966 614 K HN 0.875 nan 8.250 nan 0.000 0.480 615 T N 0.075 114.546 114.554 -0.138 0.000 2.671 615 T HA 0.440 4.790 4.350 0.000 0.000 0.300 615 T C -1.450 173.211 174.700 -0.065 0.000 1.238 615 T CA -0.748 61.285 62.100 -0.111 0.000 1.020 615 T CB 0.352 69.090 68.868 -0.218 0.000 1.503 615 T HN 0.409 nan 8.240 nan 0.000 0.497 616 Y N 0.877 121.132 120.300 -0.074 0.000 2.316 616 Y HA 0.676 5.226 4.550 0.000 0.000 0.324 616 Y C 0.394 176.266 175.900 -0.045 0.000 1.267 616 Y CA -1.370 56.697 58.100 -0.055 0.000 1.311 616 Y CB -0.039 38.391 38.460 -0.049 0.000 1.267 616 Y HN 0.363 nan 8.280 nan 0.000 0.516 617 N N 1.278 120.012 118.700 0.058 0.000 2.447 617 N HA 0.300 5.040 4.740 0.000 0.000 0.263 617 N C 0.990 176.491 175.510 -0.015 0.000 1.226 617 N CA 1.285 54.330 53.050 -0.010 0.000 0.906 617 N CB 0.813 39.318 38.487 0.029 0.000 1.060 617 N HN 1.091 nan 8.380 nan 0.000 0.468 618 G N 0.079 108.812 108.800 -0.111 0.000 2.238 618 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 618 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 618 G C 0.162 174.942 174.900 -0.201 0.000 0.996 618 G CA 0.046 45.097 45.100 -0.081 0.000 0.632 618 G HN 0.876 nan 8.290 nan 0.000 0.503 619 A N 0.412 122.923 122.820 -0.516 0.000 2.354 619 A HA 0.792 5.112 4.320 0.000 0.000 0.269 619 A C -0.026 177.360 177.584 -0.330 0.000 1.109 619 A CA 0.040 51.730 52.037 -0.577 0.000 0.800 619 A CB 0.563 18.861 19.000 -1.170 0.000 1.045 619 A HN 0.851 nan 8.150 nan 0.000 0.489 620 L N 2.044 123.135 121.223 -0.219 0.000 2.372 620 L HA 0.535 4.875 4.340 0.000 0.000 0.274 620 L C 1.135 177.904 176.870 -0.170 0.000 0.988 620 L CA 0.138 54.861 54.840 -0.196 0.000 0.833 620 L CB 1.679 43.643 42.059 -0.158 0.000 1.236 620 L HN 1.213 nan 8.230 nan 0.000 0.410 621 G N 2.803 111.491 108.800 -0.187 0.000 2.166 621 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 621 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 621 G C -0.014 174.988 174.900 0.171 0.000 0.986 621 G CA 0.484 45.544 45.100 -0.067 0.000 0.683 621 G HN 0.665 nan 8.290 nan 0.000 0.527 622 V N -2.185 117.759 119.914 0.049 0.000 2.914 622 V HA 0.847 4.967 4.120 0.000 0.000 0.314 622 V C 0.146 176.283 176.094 0.070 0.000 1.084 622 V CA -0.572 61.793 62.300 0.108 0.000 0.963 622 V CB 2.065 33.948 31.823 0.100 0.000 1.025 622 V HN 0.355 nan 8.190 nan 0.000 0.432 623 D N 2.702 123.198 120.400 0.161 0.000 2.478 623 D HA 0.231 4.871 4.640 0.000 0.000 0.274 623 D C 1.316 177.686 176.300 0.117 0.000 1.234 623 D CA -0.116 53.928 54.000 0.074 0.000 1.069 623 D CB 0.501 41.358 40.800 0.095 0.000 1.113 623 D HN 0.774 nan 8.370 nan 0.000 0.571 624 I N -3.156 117.409 120.570 -0.008 0.000 2.756 624 I HA -0.100 4.070 4.170 0.000 0.000 0.262 624 I C 0.960 177.041 176.117 -0.062 0.000 1.225 624 I CA 0.855 62.174 61.300 0.032 0.000 1.472 624 I CB -0.525 37.414 38.000 -0.102 0.000 1.094 624 I HN 0.206 nan 8.210 nan 0.000 0.454 625 H N 1.870 121.002 119.070 0.104 0.000 2.539 625 H HA 0.212 4.768 4.556 0.000 0.000 0.267 625 H C 0.302 175.669 175.328 0.064 0.000 0.982 625 H CA 0.344 56.425 56.048 0.054 0.000 1.146 625 H CB -0.176 29.615 29.762 0.048 0.000 1.382 625 H HN 0.548 nan 8.280 nan 0.000 0.577 626 E N -0.035 120.283 120.200 0.197 0.000 3.181 626 E HA -0.192 4.158 4.350 0.000 0.000 0.293 626 E C 0.337 177.004 176.600 0.112 0.000 0.936 626 E CA 0.395 56.898 56.400 0.171 0.000 0.975 626 E CB -1.015 28.762 29.700 0.129 0.000 1.496 626 E HN 0.375 nan 8.360 nan 0.000 0.429 627 K N 2.073 122.540 120.400 0.113 0.000 2.227 627 K HA 0.200 4.520 4.320 0.000 0.000 0.280 627 K C -0.339 176.220 176.600 -0.069 0.000 1.041 627 K CA -0.359 55.931 56.287 0.005 0.000 0.905 627 K CB 0.660 33.172 32.500 0.020 0.000 1.068 627 K HN 0.021 nan 8.250 nan 0.000 0.470 628 D N 2.217 122.526 120.400 -0.152 0.000 2.313 628 D HA 0.189 4.829 4.640 0.000 0.000 0.247 628 D C -0.360 175.696 176.300 -0.406 0.000 1.094 628 D CA -0.124 53.784 54.000 -0.153 0.000 0.925 628 D CB 0.795 41.483 40.800 -0.186 0.000 1.188 628 D HN 0.423 nan 8.370 nan 0.000 0.430 629 H N -0.599 118.436 119.070 -0.058 0.000 2.768 629 H HA 0.356 4.912 4.556 0.000 0.000 0.371 629 H C -2.336 172.976 175.328 -0.026 0.000 1.151 629 H CA -1.752 54.251 56.048 -0.076 0.000 1.165 629 H CB 2.002 31.707 29.762 -0.096 0.000 1.722 629 H HN 0.393 nan 8.280 nan 0.000 0.543 630 P HA -0.032 nan 4.420 nan 0.000 0.268 630 P C 0.216 177.594 177.300 0.130 0.000 1.205 630 P CA -0.090 63.072 63.100 0.103 0.000 0.771 630 P CB 0.809 32.547 31.700 0.063 0.000 0.858 631 T N -0.482 114.164 114.554 0.153 0.000 2.902 631 T HA 0.206 4.556 4.350 0.000 0.000 0.280 631 T C 1.245 176.000 174.700 0.092 0.000 0.992 631 T CA -0.680 61.473 62.100 0.087 0.000 1.015 631 T CB 0.584 69.466 68.868 0.022 0.000 1.044 631 T HN 0.197 nan 8.240 nan 0.000 0.520 632 I N 1.000 121.612 120.570 0.070 0.000 2.454 632 I HA 0.013 4.183 4.170 0.000 0.000 0.254 632 I C 2.014 177.914 176.117 -0.362 0.000 1.156 632 I CA 1.082 62.284 61.300 -0.164 0.000 1.433 632 I CB -0.507 37.286 38.000 -0.345 0.000 1.082 632 I HN 0.781 nan 8.210 nan 0.000 0.432 633 L N -0.042 121.017 121.223 -0.274 0.000 2.072 633 L HA -0.168 4.172 4.340 0.000 0.000 0.205 633 L C 2.326 179.184 176.870 -0.020 0.000 1.079 633 L CA 1.501 56.263 54.840 -0.130 0.000 0.752 633 L CB -0.413 41.687 42.059 0.068 0.000 0.906 633 L HN 0.225 nan 8.230 nan 0.000 0.436 634 E N -0.447 119.759 120.200 0.011 0.000 2.110 634 E HA -0.243 4.107 4.350 0.000 0.000 0.193 634 E C 2.156 178.768 176.600 0.021 0.000 0.988 634 E CA 1.634 58.058 56.400 0.041 0.000 0.804 634 E CB -0.139 29.607 29.700 0.077 0.000 0.745 634 E HN 0.563 nan 8.360 nan 0.000 0.458 635 M N 0.104 119.702 119.600 -0.004 0.000 2.254 635 M HA -0.042 4.438 4.480 0.000 0.000 0.265 635 M C 2.393 178.673 176.300 -0.032 0.000 1.066 635 M CA 1.056 56.347 55.300 -0.015 0.000 1.123 635 M CB 0.008 32.593 32.600 -0.025 0.000 1.388 635 M HN 0.117 nan 8.290 nan 0.000 0.425 636 A N 0.573 123.361 122.820 -0.054 0.000 1.898 636 A HA -0.126 4.194 4.320 0.000 0.000 0.216 636 A C 2.150 179.752 177.584 0.030 0.000 1.181 636 A CA 1.436 53.464 52.037 -0.016 0.000 0.620 636 A CB -0.407 18.595 19.000 0.003 0.000 0.819 636 A HN 0.354 nan 8.150 nan 0.000 0.442 637 K N -0.359 120.064 120.400 0.038 0.000 2.026 637 K HA -0.097 4.223 4.320 0.000 0.000 0.208 637 K C 2.299 178.919 176.600 0.033 0.000 1.048 637 K CA 1.170 57.485 56.287 0.047 0.000 0.929 637 K CB -0.337 32.193 32.500 0.050 0.000 0.713 637 K HN 0.426 nan 8.250 nan 0.000 0.439 638 A N 1.190 124.025 122.820 0.025 0.000 1.978 638 A HA -0.124 4.196 4.320 0.000 0.000 0.220 638 A C 2.164 179.758 177.584 0.017 0.000 1.170 638 A CA 1.887 53.936 52.037 0.020 0.000 0.636 638 A CB -0.468 18.543 19.000 0.017 0.000 0.810 638 A HN 0.367 nan 8.150 nan 0.000 0.448 639 A N -2.192 120.637 122.820 0.014 0.000 2.208 639 A HA 0.412 4.732 4.320 0.000 0.000 0.209 639 A C 1.797 179.393 177.584 0.021 0.000 1.161 639 A CA 1.231 53.275 52.037 0.012 0.000 0.782 639 A CB -0.729 18.272 19.000 0.001 0.000 0.816 639 A HN 1.855 nan 8.150 nan 0.000 0.477 640 G N -2.050 106.767 108.800 0.029 0.000 2.176 640 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 640 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 640 G C -0.086 174.844 174.900 0.050 0.000 0.986 640 G CA 0.146 45.267 45.100 0.035 0.000 0.643 640 G HN 0.313 nan 8.290 nan 0.000 0.522 641 L N 1.280 122.540 121.223 0.062 0.000 2.453 641 L HA 0.754 5.094 4.340 0.000 0.000 0.261 641 L C 1.168 178.109 176.870 0.119 0.000 1.179 641 L CA 0.370 55.267 54.840 0.096 0.000 0.813 641 L CB 0.832 42.954 42.059 0.104 0.000 1.110 641 L HN 0.506 nan 8.230 nan 0.000 0.466 642 A N 0.578 123.493 122.820 0.159 0.000 2.322 642 A HA 0.644 4.964 4.320 0.000 0.000 0.269 642 A C -0.052 177.651 177.584 0.197 0.000 1.094 642 A CA -0.092 52.031 52.037 0.143 0.000 0.807 642 A CB 0.073 19.146 19.000 0.123 0.000 1.047 642 A HN 0.756 nan 8.150 nan 0.000 0.487 643 T N -0.881 113.763 114.554 0.149 0.000 2.886 643 T HA 0.742 5.092 4.350 0.000 0.000 0.292 643 T C -0.222 174.549 174.700 0.119 0.000 1.012 643 T CA -0.042 62.177 62.100 0.200 0.000 0.982 643 T CB 1.787 70.780 68.868 0.208 0.000 1.018 643 T HN 1.456 nan 8.240 nan 0.000 0.451 644 G N 0.830 109.697 108.800 0.111 0.000 2.620 644 G HA2 0.613 4.573 3.960 0.000 0.000 0.301 644 G HA3 0.613 4.573 3.960 0.000 0.000 0.301 644 G C -1.627 173.297 174.900 0.040 0.000 1.347 644 G CA -0.967 44.147 45.100 0.023 0.000 0.971 644 G HN 0.967 nan 8.290 nan 0.000 0.488 645 N N 0.121 118.846 118.700 0.041 0.000 2.558 645 N HA 0.447 5.187 4.740 0.000 0.000 0.285 645 N C -1.349 174.181 175.510 0.033 0.000 1.112 645 N CA -0.526 52.559 53.050 0.059 0.000 0.857 645 N CB 2.274 40.819 38.487 0.096 0.000 1.376 645 N HN 0.507 nan 8.380 nan 0.000 0.526 646 V N 1.736 121.657 119.914 0.011 0.000 2.680 646 V HA 0.878 4.998 4.120 0.000 0.000 0.309 646 V C -0.963 175.140 176.094 0.015 0.000 1.052 646 V CA -0.137 62.170 62.300 0.011 0.000 0.908 646 V CB 1.668 33.481 31.823 -0.016 0.000 1.001 646 V HN 0.572 nan 8.190 nan 0.000 0.431 647 S N 2.614 118.332 115.700 0.030 0.000 2.565 647 S HA 0.526 4.996 4.470 0.000 0.000 0.269 647 S C 0.470 175.090 174.600 0.034 0.000 1.153 647 S CA 0.170 58.387 58.200 0.028 0.000 0.835 647 S CB 1.985 65.211 63.200 0.044 0.000 1.122 647 S HN 1.561 nan 8.310 nan 0.000 0.462 648 T N 0.415 114.980 114.554 0.019 0.000 3.107 648 T HA 0.572 4.922 4.350 0.000 0.000 0.249 648 T C 0.747 175.471 174.700 0.041 0.000 1.096 648 T CA 0.419 62.531 62.100 0.021 0.000 1.012 648 T CB -0.025 68.836 68.868 -0.012 0.000 0.977 648 T HN 0.839 nan 8.240 nan 0.000 0.527 649 A N 1.297 124.146 122.820 0.049 0.000 2.298 649 A HA 0.603 4.923 4.320 0.000 0.000 0.302 649 A C -0.049 177.570 177.584 0.058 0.000 1.177 649 A CA -0.939 51.134 52.037 0.061 0.000 0.912 649 A CB 0.509 19.552 19.000 0.070 0.000 1.331 649 A HN 0.514 nan 8.150 nan 0.000 0.504 650 E N -0.320 119.918 120.200 0.063 0.000 2.413 650 E HA 0.051 4.401 4.350 0.000 0.000 0.263 650 E C 0.095 176.689 176.600 -0.010 0.000 1.015 650 E CA -0.474 55.952 56.400 0.044 0.000 0.916 650 E CB 0.303 30.045 29.700 0.070 0.000 0.947 650 E HN 0.410 nan 8.360 nan 0.000 0.440 651 L N 2.718 123.935 121.223 -0.011 0.000 2.456 651 L HA -0.152 4.188 4.340 0.000 0.000 0.224 651 L C 1.718 178.510 176.870 -0.130 0.000 1.148 651 L CA 1.637 56.462 54.840 -0.026 0.000 0.825 651 L CB -0.700 41.380 42.059 0.035 0.000 0.937 651 L HN 0.520 nan 8.230 nan 0.000 0.450 652 Q N -1.377 118.243 119.800 -0.300 0.000 2.398 652 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 652 Q C 0.580 176.249 176.000 -0.553 0.000 0.932 652 Q CA -0.010 55.424 55.803 -0.615 0.000 0.916 652 Q CB -0.021 27.916 28.738 -1.334 0.000 1.024 652 Q HN 0.289 nan 8.270 nan 0.000 0.504 653 D N -0.410 119.830 120.400 -0.266 0.000 2.419 653 D HA 0.059 4.699 4.640 0.000 0.000 0.236 653 D C 0.954 177.243 176.300 -0.018 0.000 1.165 653 D CA 0.584 54.568 54.000 -0.026 0.000 0.882 653 D CB 0.832 41.671 40.800 0.065 0.000 1.201 653 D HN 0.145 nan 8.370 nan 0.000 0.443 654 A N 2.367 125.212 122.820 0.041 0.000 1.903 654 A HA -0.251 4.069 4.320 0.000 0.000 0.219 654 A C 2.107 179.684 177.584 -0.012 0.000 1.191 654 A CA 2.606 54.647 52.037 0.007 0.000 0.638 654 A CB -0.975 18.043 19.000 0.030 0.000 0.823 654 A HN 0.715 nan 8.150 nan 0.000 0.451 655 T N 0.244 114.830 114.554 0.053 0.000 2.701 655 T HA -0.072 4.278 4.350 0.000 0.000 0.263 655 T C -0.083 174.677 174.700 0.101 0.000 1.040 655 T CA 1.586 63.751 62.100 0.108 0.000 1.147 655 T CB -1.212 67.780 68.868 0.206 0.000 0.865 655 T HN 0.551 nan 8.240 nan 0.000 0.426 656 P HA 0.115 nan 4.420 nan 0.000 0.218 656 P C 1.489 178.798 177.300 0.014 0.000 1.152 656 P CA 1.134 64.273 63.100 0.065 0.000 0.826 656 P CB -0.164 31.563 31.700 0.044 0.000 0.790 657 A N 0.961 123.758 122.820 -0.039 0.000 1.972 657 A HA -0.058 4.262 4.320 0.000 0.000 0.219 657 A C 2.492 180.005 177.584 -0.118 0.000 1.169 657 A CA 1.958 53.942 52.037 -0.089 0.000 0.635 657 A CB -1.546 17.379 19.000 -0.126 0.000 0.810 657 A HN 0.223 nan 8.150 nan 0.000 0.446 658 A N -0.291 122.453 122.820 -0.127 0.000 2.024 658 A HA -0.066 4.254 4.320 0.000 0.000 0.220 658 A C 2.028 179.500 177.584 -0.187 0.000 1.164 658 A CA 1.479 53.394 52.037 -0.204 0.000 0.643 658 A CB -0.528 18.301 19.000 -0.285 0.000 0.806 658 A HN 0.506 nan 8.150 nan 0.000 0.451 659 L N -0.727 120.452 121.223 -0.073 0.000 2.313 659 L HA -0.050 4.290 4.340 0.000 0.000 0.214 659 L C 1.875 178.719 176.870 -0.043 0.000 1.119 659 L CA 1.152 55.987 54.840 -0.009 0.000 0.809 659 L CB 0.032 42.169 42.059 0.131 0.000 0.933 659 L HN 0.469 nan 8.230 nan 0.000 0.449 660 V N -5.475 114.385 119.914 -0.089 0.000 3.451 660 V HA 0.533 4.653 4.120 0.000 0.000 0.288 660 V C 0.517 176.527 176.094 -0.141 0.000 1.502 660 V CA -0.051 62.208 62.300 -0.067 0.000 1.026 660 V CB 0.172 31.993 31.823 -0.004 0.000 0.840 660 V HN 0.073 nan 8.190 nan 0.000 0.437 661 A N 0.138 122.795 122.820 -0.272 0.000 2.380 661 A HA 0.900 5.220 4.320 0.000 0.000 0.315 661 A C -1.205 176.061 177.584 -0.529 0.000 1.101 661 A CA -0.566 51.312 52.037 -0.265 0.000 0.771 661 A CB 0.973 19.884 19.000 -0.148 0.000 1.287 661 A HN 0.655 nan 8.150 nan 0.000 0.436 662 H N -0.338 118.712 119.070 -0.034 0.000 2.991 662 H HA 0.589 5.145 4.556 0.000 0.000 0.304 662 H C -1.057 174.257 175.328 -0.023 0.000 1.040 662 H CA -0.282 55.746 56.048 -0.034 0.000 1.410 662 H CB 1.579 31.324 29.762 -0.028 0.000 1.529 662 H HN 0.432 nan 8.280 nan 0.000 0.509 663 V N 1.969 121.904 119.914 0.036 0.000 2.971 663 V HA 0.139 4.259 4.120 0.000 0.000 0.309 663 V C 1.124 177.237 176.094 0.033 0.000 1.130 663 V CA -0.365 61.955 62.300 0.032 0.000 0.964 663 V CB 2.506 34.333 31.823 0.006 0.000 1.029 663 V HN 0.974 nan 8.190 nan 0.000 0.427 664 T N -0.023 114.573 114.554 0.070 0.000 2.995 664 T HA 0.062 4.412 4.350 0.000 0.000 0.269 664 T C 0.699 175.482 174.700 0.137 0.000 1.091 664 T CA 1.036 63.218 62.100 0.136 0.000 1.128 664 T CB 0.067 69.023 68.868 0.147 0.000 0.891 664 T HN 0.626 nan 8.240 nan 0.000 0.492 665 S N 0.685 116.428 115.700 0.072 0.000 2.614 665 S HA 0.399 4.869 4.470 0.000 0.000 0.288 665 S C 0.913 175.535 174.600 0.036 0.000 1.137 665 S CA -1.069 57.167 58.200 0.059 0.000 0.992 665 S CB 1.451 64.689 63.200 0.062 0.000 1.026 665 S HN 0.506 nan 8.310 nan 0.000 0.486 666 R N 3.428 123.941 120.500 0.023 0.000 2.293 666 R HA 0.037 4.377 4.340 0.000 0.000 0.219 666 R C 0.885 177.270 176.300 0.141 0.000 1.091 666 R CA 1.092 57.224 56.100 0.054 0.000 1.004 666 R CB -0.364 29.959 30.300 0.038 0.000 0.865 666 R HN 0.486 nan 8.270 nan 0.000 0.469 667 K N 0.372 120.818 120.400 0.075 0.000 2.525 667 K HA 0.073 4.393 4.320 0.000 0.000 0.192 667 K C 0.076 176.720 176.600 0.074 0.000 1.029 667 K CA 0.214 56.513 56.287 0.020 0.000 1.029 667 K CB 0.275 32.746 32.500 -0.048 0.000 0.814 667 K HN 0.153 nan 8.250 nan 0.000 0.503 668 c N 2.403 121.079 118.600 0.126 0.000 3.247 668 c HA 0.139 4.709 4.570 0.000 0.000 0.573 668 c C 1.329 175.523 174.090 0.173 0.000 1.106 668 c CA -0.859 55.536 56.329 0.109 0.000 1.209 668 c CB -2.216 40.328 42.510 0.056 0.000 1.460 668 c HN 0.370 nan 8.230 nan 0.000 0.634 669 Y N 1.762 122.030 120.300 -0.053 0.000 2.089 669 Y HA 0.082 4.632 4.550 0.000 0.000 0.282 669 Y C 1.905 177.739 175.900 -0.110 0.000 1.139 669 Y CA 1.765 59.821 58.100 -0.075 0.000 1.123 669 Y CB -0.737 37.685 38.460 -0.064 0.000 0.980 669 Y HN 0.521 nan 8.280 nan 0.000 0.493 670 G N -2.904 105.947 108.800 0.085 0.000 3.042 670 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 670 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 670 G C -2.134 172.758 174.900 -0.015 0.000 1.371 670 G CA -1.142 43.942 45.100 -0.026 0.000 1.009 670 G HN -0.176 nan 8.290 nan 0.000 0.523 671 P HA -0.201 nan 4.420 nan 0.000 0.215 671 P C 2.390 179.687 177.300 -0.005 0.000 1.163 671 P CA 2.870 65.962 63.100 -0.014 0.000 0.894 671 P CB 0.083 31.775 31.700 -0.014 0.000 0.791 672 S N -0.551 115.145 115.700 -0.006 0.000 2.359 672 S HA -0.177 4.293 4.470 0.000 0.000 0.224 672 S C 2.143 176.739 174.600 -0.007 0.000 1.035 672 S CA 1.441 59.638 58.200 -0.006 0.000 1.018 672 S CB -1.605 61.590 63.200 -0.009 0.000 0.876 672 S HN 0.151 nan 8.310 nan 0.000 0.448 673 A N 1.624 124.441 122.820 -0.005 0.000 1.929 673 A HA 0.042 4.362 4.320 0.000 0.000 0.216 673 A C 2.391 179.976 177.584 0.002 0.000 1.176 673 A CA 1.773 53.804 52.037 -0.010 0.000 0.628 673 A CB -1.451 17.539 19.000 -0.016 0.000 0.816 673 A HN 0.572 nan 8.150 nan 0.000 0.444 674 T N 0.001 114.562 114.554 0.011 0.000 2.821 674 T HA -0.094 4.256 4.350 0.000 0.000 0.267 674 T C 2.198 176.903 174.700 0.009 0.000 1.046 674 T CA 1.566 63.674 62.100 0.014 0.000 1.139 674 T CB -0.275 68.601 68.868 0.013 0.000 0.871 674 T HN 0.444 nan 8.240 nan 0.000 0.454 675 S N 1.747 117.450 115.700 0.005 0.000 2.383 675 S HA -0.184 4.286 4.470 0.000 0.000 0.229 675 S C 2.273 176.874 174.600 0.001 0.000 1.030 675 S CA 1.527 59.729 58.200 0.003 0.000 1.002 675 S CB -0.284 62.917 63.200 0.001 0.000 0.829 675 S HN 0.806 nan 8.310 nan 0.000 0.467 676 Q N 0.068 119.867 119.800 -0.001 0.000 2.373 676 Q HA 0.201 4.541 4.340 0.000 0.000 0.210 676 Q C 1.446 177.445 176.000 -0.002 0.000 0.913 676 Q CA 0.520 56.321 55.803 -0.004 0.000 0.911 676 Q CB -0.063 28.670 28.738 -0.009 0.000 1.040 676 Q HN 0.293 nan 8.270 nan 0.000 0.521 677 K N -0.430 119.971 120.400 0.001 0.000 2.348 677 K HA 0.244 4.564 4.320 0.000 0.000 0.194 677 K C -0.099 176.512 176.600 0.018 0.000 1.052 677 K CA 0.187 56.478 56.287 0.007 0.000 1.004 677 K CB 1.159 33.661 32.500 0.003 0.000 0.873 677 K HN 0.075 nan 8.250 nan 0.000 0.523 678 c N 1.687 120.298 118.600 0.019 0.000 3.495 678 c HA 0.274 4.844 4.570 0.000 0.000 0.201 678 c C -2.087 172.015 174.090 0.020 0.000 1.408 678 c CA -1.213 55.131 56.329 0.026 0.000 1.367 678 c CB 0.476 43.005 42.510 0.032 0.000 1.845 678 c HN 0.173 nan 8.230 nan 0.000 0.500 679 P HA -0.066 nan 4.420 nan 0.000 0.217 679 P C 1.728 179.035 177.300 0.012 0.000 1.150 679 P CA 1.581 64.687 63.100 0.011 0.000 0.832 679 P CB 0.186 31.890 31.700 0.007 0.000 0.787 680 G N -1.020 107.789 108.800 0.015 0.000 2.509 680 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 680 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 680 G C 1.187 176.098 174.900 0.018 0.000 1.124 680 G CA 0.588 45.697 45.100 0.015 0.000 0.776 680 G HN 0.338 nan 8.290 nan 0.000 0.547 681 N N -0.027 118.686 118.700 0.023 0.000 2.282 681 N HA 0.313 5.053 4.740 0.000 0.000 0.185 681 N C 0.983 176.505 175.510 0.021 0.000 1.099 681 N CA 0.015 53.080 53.050 0.025 0.000 0.878 681 N CB 0.460 38.967 38.487 0.032 0.000 0.993 681 N HN 0.257 nan 8.380 nan 0.000 0.481 682 A N 0.938 123.769 122.820 0.017 0.000 2.546 682 A HA 0.010 4.330 4.320 0.000 0.000 0.243 682 A C 1.269 178.863 177.584 0.016 0.000 1.063 682 A CA -0.184 51.861 52.037 0.015 0.000 0.757 682 A CB 0.116 19.123 19.000 0.011 0.000 0.991 682 A HN 0.267 nan 8.150 nan 0.000 0.503 683 L N 2.318 123.552 121.223 0.019 0.000 2.013 683 L HA -0.180 4.160 4.340 0.000 0.000 0.212 683 L C 2.104 178.986 176.870 0.020 0.000 1.073 683 L CA 2.713 57.568 54.840 0.025 0.000 0.753 683 L CB -0.614 41.467 42.059 0.036 0.000 0.890 683 L HN 0.834 nan 8.230 nan 0.000 0.432 684 E N -0.484 119.725 120.200 0.016 0.000 2.515 684 E HA -0.130 4.220 4.350 0.000 0.000 0.201 684 E C 1.040 177.644 176.600 0.007 0.000 1.071 684 E CA 0.858 57.264 56.400 0.010 0.000 0.880 684 E CB -0.317 29.387 29.700 0.008 0.000 0.828 684 E HN 0.493 nan 8.360 nan 0.000 0.540 685 K N -0.438 119.967 120.400 0.008 0.000 2.506 685 K HA 0.320 4.640 4.320 0.000 0.000 0.204 685 K C 0.638 177.241 176.600 0.006 0.000 1.045 685 K CA 0.253 56.544 56.287 0.006 0.000 1.074 685 K CB 1.108 33.611 32.500 0.006 0.000 0.842 685 K HN 0.187 nan 8.250 nan 0.000 0.514 686 G N 1.170 109.975 108.800 0.008 0.000 2.179 686 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 686 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 686 G C 0.450 175.356 174.900 0.010 0.000 0.977 686 G CA -0.124 44.980 45.100 0.008 0.000 0.641 686 G HN 0.495 nan 8.290 nan 0.000 0.533 687 G N -0.661 108.147 108.800 0.014 0.000 2.599 687 G HA2 0.506 4.466 3.960 0.000 0.000 0.264 687 G HA3 0.506 4.466 3.960 0.000 0.000 0.264 687 G C 0.849 175.764 174.900 0.024 0.000 1.200 687 G CA 0.141 45.251 45.100 0.017 0.000 0.896 687 G HN 0.330 nan 8.290 nan 0.000 0.536 688 K N -0.046 120.371 120.400 0.027 0.000 2.442 688 K HA 0.205 4.525 4.320 0.000 0.000 0.198 688 K C 1.263 177.886 176.600 0.039 0.000 1.042 688 K CA 0.781 57.090 56.287 0.037 0.000 0.958 688 K CB -0.132 32.395 32.500 0.045 0.000 0.766 688 K HN 0.955 nan 8.250 nan 0.000 0.474 689 G N 0.754 109.572 108.800 0.030 0.000 2.525 689 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 689 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 689 G C -0.310 174.594 174.900 0.007 0.000 1.290 689 G CA -0.497 44.615 45.100 0.019 0.000 0.915 689 G HN 0.197 nan 8.290 nan 0.000 0.548 690 S N -0.939 114.755 115.700 -0.011 0.000 2.606 690 S HA 0.488 4.958 4.470 0.000 0.000 0.257 690 S C 1.844 176.415 174.600 -0.049 0.000 1.327 690 S CA 0.238 58.424 58.200 -0.022 0.000 0.984 690 S CB 0.718 63.897 63.200 -0.036 0.000 0.941 690 S HN 0.957 nan 8.310 nan 0.000 0.576 691 I N 0.899 121.430 120.570 -0.064 0.000 2.163 691 I HA -0.208 3.962 4.170 0.000 0.000 0.243 691 I C 2.736 178.761 176.117 -0.153 0.000 1.085 691 I CA 1.781 63.016 61.300 -0.109 0.000 1.347 691 I CB -0.943 36.968 38.000 -0.149 0.000 1.044 691 I HN 0.750 nan 8.210 nan 0.000 0.408 692 T N -0.155 114.266 114.554 -0.221 0.000 2.746 692 T HA -0.178 4.172 4.350 0.000 0.000 0.267 692 T C 1.736 176.287 174.700 -0.249 0.000 1.039 692 T CA 1.371 63.272 62.100 -0.333 0.000 1.142 692 T CB -0.270 68.255 68.868 -0.571 0.000 0.866 692 T HN 0.413 nan 8.240 nan 0.000 0.444 693 E N 1.032 121.128 120.200 -0.172 0.000 2.106 693 E HA -0.113 4.237 4.350 0.000 0.000 0.192 693 E C 2.496 179.063 176.600 -0.056 0.000 0.984 693 E CA 0.836 57.173 56.400 -0.106 0.000 0.806 693 E CB -0.092 29.578 29.700 -0.049 0.000 0.750 693 E HN 0.551 nan 8.360 nan 0.000 0.458 694 Q N 0.364 120.139 119.800 -0.042 0.000 2.230 694 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 694 Q C 2.338 178.336 176.000 -0.003 0.000 0.963 694 Q CA 0.615 56.416 55.803 -0.002 0.000 0.866 694 Q CB -0.009 28.735 28.738 0.009 0.000 0.931 694 Q HN 0.322 nan 8.270 nan 0.000 0.452 695 L N 0.205 121.404 121.223 -0.040 0.000 2.056 695 L HA -0.175 4.165 4.340 0.000 0.000 0.207 695 L C 1.875 178.753 176.870 0.013 0.000 1.078 695 L CA 0.745 55.576 54.840 -0.016 0.000 0.749 695 L CB -0.039 41.998 42.059 -0.037 0.000 0.901 695 L HN 0.195 nan 8.230 nan 0.000 0.433 696 L N 0.424 121.622 121.223 -0.041 0.000 2.093 696 L HA -0.173 4.167 4.340 0.000 0.000 0.208 696 L C 2.317 179.237 176.870 0.083 0.000 1.085 696 L CA 1.453 56.261 54.840 -0.053 0.000 0.755 696 L CB -1.412 40.549 42.059 -0.162 0.000 0.904 696 L HN 0.369 nan 8.230 nan 0.000 0.435 697 N N -0.448 118.283 118.700 0.051 0.000 2.216 697 N HA -0.057 4.683 4.740 0.000 0.000 0.183 697 N C 1.860 177.428 175.510 0.096 0.000 1.017 697 N CA 1.265 54.362 53.050 0.079 0.000 0.861 697 N CB -0.151 38.379 38.487 0.071 0.000 0.986 697 N HN 0.308 nan 8.380 nan 0.000 0.428 698 A N 0.870 123.746 122.820 0.093 0.000 1.940 698 A HA -0.117 4.203 4.320 0.000 0.000 0.219 698 A C 1.072 178.721 177.584 0.107 0.000 1.176 698 A CA 0.990 53.084 52.037 0.094 0.000 0.631 698 A CB -0.481 18.568 19.000 0.082 0.000 0.814 698 A HN 0.417 nan 8.150 nan 0.000 0.446 699 R N -1.665 118.933 120.500 0.163 0.000 3.205 699 R HA -0.166 4.174 4.340 0.000 0.000 0.249 699 R C 0.118 176.471 176.300 0.088 0.000 0.937 699 R CA 0.110 56.301 56.100 0.151 0.000 0.641 699 R CB -1.949 28.372 30.300 0.035 0.000 1.114 699 R HN 0.886 nan 8.270 nan 0.000 0.451 700 A N 0.869 123.766 122.820 0.127 0.000 2.406 700 A HA 0.104 4.424 4.320 0.000 0.000 0.243 700 A C 1.095 178.720 177.584 0.068 0.000 1.082 700 A CA 0.122 52.219 52.037 0.101 0.000 0.786 700 A CB 0.290 19.361 19.000 0.118 0.000 1.029 700 A HN 0.575 nan 8.150 nan 0.000 0.495 701 D N -0.329 120.096 120.400 0.042 0.000 2.117 701 D HA -0.040 4.600 4.640 0.000 0.000 0.197 701 D C 0.018 176.321 176.300 0.005 0.000 0.987 701 D CA 1.601 55.602 54.000 0.002 0.000 0.829 701 D CB 0.038 40.835 40.800 -0.004 0.000 0.961 701 D HN 0.214 nan 8.370 nan 0.000 0.460 702 V N 0.833 120.757 119.914 0.018 0.000 2.525 702 V HA 0.271 4.391 4.120 0.000 0.000 0.299 702 V C -0.439 175.677 176.094 0.036 0.000 1.034 702 V CA -0.486 61.821 62.300 0.011 0.000 0.863 702 V CB 2.164 33.962 31.823 -0.041 0.000 0.999 702 V HN -0.117 nan 8.190 nan 0.000 0.423 703 T N 6.716 121.298 114.554 0.047 0.000 2.906 703 T HA 0.682 5.032 4.350 0.000 0.000 0.302 703 T C -0.714 173.998 174.700 0.019 0.000 1.002 703 T CA -0.298 61.826 62.100 0.041 0.000 0.988 703 T CB 0.762 69.661 68.868 0.051 0.000 0.972 703 T HN 0.380 nan 8.240 nan 0.000 0.447 704 L N 2.582 123.836 121.223 0.052 0.000 2.385 704 L HA 0.936 5.276 4.340 0.000 0.000 0.273 704 L C 0.549 177.504 176.870 0.143 0.000 0.990 704 L CA -0.644 54.277 54.840 0.134 0.000 0.821 704 L CB 2.098 44.300 42.059 0.238 0.000 1.279 704 L HN 0.873 nan 8.230 nan 0.000 0.412 705 G N 1.098 109.997 108.800 0.166 0.000 2.356 705 G HA2 0.491 4.452 3.960 0.000 0.000 0.281 705 G HA3 0.491 4.452 3.960 0.000 0.000 0.281 705 G C -0.995 173.973 174.900 0.114 0.000 1.246 705 G CA 0.018 45.211 45.100 0.155 0.000 0.889 705 G HN 0.791 nan 8.290 nan 0.000 0.486 706 G N -2.111 106.738 108.800 0.081 0.000 2.736 706 G HA2 0.632 4.592 3.960 0.000 0.000 0.229 706 G HA3 0.632 4.592 3.960 0.000 0.000 0.229 706 G C 0.996 175.918 174.900 0.036 0.000 1.380 706 G CA 0.438 45.572 45.100 0.057 0.000 1.040 706 G HN 2.352 nan 8.290 nan 0.000 0.568 707 G N -2.060 106.777 108.800 0.061 0.000 2.203 707 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 707 G HA3 0.169 4.129 3.960 0.000 0.000 0.231 707 G C 0.982 175.988 174.900 0.175 0.000 1.058 707 G CA 0.900 46.063 45.100 0.105 0.000 0.781 707 G HN 1.569 nan 8.290 nan 0.000 0.496 708 A N -0.369 122.506 122.820 0.091 0.000 2.014 708 A HA 0.193 4.513 4.320 0.000 0.000 0.218 708 A C 2.200 179.895 177.584 0.185 0.000 1.163 708 A CA 2.059 54.153 52.037 0.094 0.000 0.652 708 A CB -0.285 18.690 19.000 -0.042 0.000 0.808 708 A HN 0.538 nan 8.150 nan 0.000 0.449 709 K N -0.627 119.852 120.400 0.131 0.000 2.059 709 K HA -0.179 4.141 4.320 0.000 0.000 0.212 709 K C 1.889 178.550 176.600 0.101 0.000 1.050 709 K CA 2.117 58.466 56.287 0.103 0.000 0.927 709 K CB -0.378 32.178 32.500 0.093 0.000 0.714 709 K HN 0.503 nan 8.250 nan 0.000 0.447 710 T N 0.308 114.923 114.554 0.102 0.000 2.995 710 T HA -0.056 4.294 4.350 0.000 0.000 0.269 710 T C 1.278 175.900 174.700 -0.129 0.000 1.091 710 T CA 0.816 62.906 62.100 -0.018 0.000 1.128 710 T CB -0.175 68.650 68.868 -0.072 0.000 0.891 710 T HN 0.103 nan 8.240 nan 0.000 0.492 711 F N 1.407 121.327 119.950 -0.050 0.000 2.699 711 F HA 0.234 4.761 4.527 0.000 0.000 0.298 711 F C 2.295 178.063 175.800 -0.052 0.000 1.154 711 F CA 0.010 57.966 58.000 -0.074 0.000 1.457 711 F CB -0.364 38.571 39.000 -0.108 0.000 1.106 711 F HN 0.142 nan 8.300 nan 0.000 0.585 712 A N -0.809 122.070 122.820 0.098 0.000 2.208 712 A HA 0.022 4.342 4.320 0.000 0.000 0.209 712 A C 0.944 178.542 177.584 0.023 0.000 1.161 712 A CA 0.106 52.176 52.037 0.055 0.000 0.782 712 A CB -0.467 18.562 19.000 0.048 0.000 0.816 712 A HN 0.249 nan 8.150 nan 0.000 0.477 713 E N 0.784 120.982 120.200 -0.004 0.000 2.349 713 E HA 0.342 4.692 4.350 0.000 0.000 0.265 713 E C -0.150 176.442 176.600 -0.013 0.000 1.064 713 E CA -0.014 56.377 56.400 -0.015 0.000 0.886 713 E CB 0.863 30.540 29.700 -0.038 0.000 1.036 713 E HN 0.399 nan 8.360 nan 0.000 0.413 714 T N -1.418 113.136 114.554 0.001 0.000 2.867 714 T HA 0.598 4.948 4.350 0.000 0.000 0.282 714 T C 0.017 174.729 174.700 0.020 0.000 1.000 714 T CA -1.067 61.043 62.100 0.018 0.000 1.042 714 T CB 1.576 70.461 68.868 0.028 0.000 0.973 714 T HN 0.465 nan 8.240 nan 0.000 0.465 715 A N 2.364 125.210 122.820 0.043 0.000 2.462 715 A HA 0.460 4.781 4.320 0.000 0.000 0.243 715 A C 1.523 179.135 177.584 0.047 0.000 1.076 715 A CA -0.035 52.033 52.037 0.053 0.000 0.773 715 A CB -0.151 18.915 19.000 0.110 0.000 1.010 715 A HN 1.169 nan 8.150 nan 0.000 0.493 716 T N -1.224 113.351 114.554 0.034 0.000 3.107 716 T HA 0.537 4.887 4.350 0.000 0.000 0.249 716 T C 0.440 175.154 174.700 0.025 0.000 1.096 716 T CA 0.686 62.801 62.100 0.025 0.000 1.012 716 T CB -0.274 68.603 68.868 0.015 0.000 0.977 716 T HN 1.806 nan 8.240 nan 0.000 0.527 717 A N -0.733 122.108 122.820 0.036 0.000 2.564 717 A HA 0.811 5.131 4.320 0.000 0.000 0.291 717 A C 0.311 177.918 177.584 0.037 0.000 1.102 717 A CA -0.231 51.822 52.037 0.025 0.000 0.660 717 A CB 0.682 19.693 19.000 0.019 0.000 1.283 717 A HN 1.463 nan 8.150 nan 0.000 0.430 718 G N -0.307 108.494 108.800 0.003 0.000 2.660 718 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 718 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 718 G C 0.245 175.070 174.900 -0.126 0.000 1.345 718 G CA 0.460 45.544 45.100 -0.027 0.000 0.877 718 G HN 1.060 nan 8.290 nan 0.000 0.549 719 E N -0.466 119.546 120.200 -0.312 0.000 2.338 719 E HA -0.027 4.323 4.350 0.000 0.000 0.197 719 E C 0.893 177.035 176.600 -0.763 0.000 1.007 719 E CA 1.401 57.389 56.400 -0.686 0.000 0.849 719 E CB 0.091 29.043 29.700 -1.248 0.000 0.774 719 E HN 0.508 nan 8.360 nan 0.000 0.506 720 W N 2.281 123.587 121.300 0.010 0.000 2.599 720 W HA 0.137 4.797 4.660 0.000 0.000 0.396 720 W C 0.032 176.554 176.519 0.005 0.000 0.944 720 W CA -0.506 56.846 57.345 0.010 0.000 2.042 720 W CB -0.058 29.411 29.460 0.015 0.000 1.184 720 W HN 0.055 nan 8.180 nan 0.000 0.604 721 Q N -0.305 119.569 119.800 0.123 0.000 2.386 721 Q HA 0.350 4.690 4.340 0.000 0.000 0.282 721 Q C 1.255 177.300 176.000 0.075 0.000 1.050 721 Q CA 1.369 57.223 55.803 0.084 0.000 0.918 721 Q CB 0.714 29.473 28.738 0.035 0.000 1.266 721 Q HN 0.224 nan 8.270 nan 0.000 0.423 722 G N 1.846 110.684 108.800 0.063 0.000 2.320 722 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 722 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 722 G C -0.197 174.741 174.900 0.064 0.000 1.033 722 G CA 0.375 45.506 45.100 0.051 0.000 0.620 722 G HN 0.588 nan 8.290 nan 0.000 0.517 723 K N 1.879 122.338 120.400 0.098 0.000 2.118 723 K HA 0.544 4.864 4.320 0.000 0.000 0.267 723 K C 0.940 177.585 176.600 0.074 0.000 0.991 723 K CA 0.107 56.454 56.287 0.100 0.000 0.916 723 K CB 1.201 33.799 32.500 0.163 0.000 1.041 723 K HN 0.369 nan 8.250 nan 0.000 0.455 724 T N -0.541 114.044 114.554 0.051 0.000 2.802 724 T HA 0.029 4.379 4.350 0.000 0.000 0.305 724 T C 1.186 175.900 174.700 0.023 0.000 1.053 724 T CA -0.629 61.491 62.100 0.034 0.000 1.058 724 T CB 0.360 69.251 68.868 0.038 0.000 0.988 724 T HN 0.250 nan 8.240 nan 0.000 0.539 725 L N 0.511 121.734 121.223 -0.000 0.000 2.275 725 L HA 0.150 4.490 4.340 0.000 0.000 0.215 725 L C 2.796 179.726 176.870 0.100 0.000 1.119 725 L CA 1.348 56.167 54.840 -0.035 0.000 0.790 725 L CB -1.446 40.480 42.059 -0.222 0.000 0.919 725 L HN 0.789 nan 8.230 nan 0.000 0.443 726 R N -0.244 120.349 120.500 0.156 0.000 2.075 726 R HA -0.133 4.207 4.340 0.000 0.000 0.232 726 R C 2.092 178.392 176.300 0.000 0.000 1.126 726 R CA 1.218 57.377 56.100 0.098 0.000 0.963 726 R CB 0.080 30.412 30.300 0.052 0.000 0.858 726 R HN 0.405 nan 8.270 nan 0.000 0.435 727 E N -0.034 120.170 120.200 0.008 0.000 2.106 727 E HA -0.228 4.122 4.350 0.000 0.000 0.192 727 E C 1.811 178.386 176.600 -0.042 0.000 0.984 727 E CA 1.250 57.652 56.400 0.003 0.000 0.806 727 E CB 0.010 29.733 29.700 0.038 0.000 0.750 727 E HN 0.428 nan 8.360 nan 0.000 0.458 728 E N 0.854 120.988 120.200 -0.111 0.000 2.077 728 E HA -0.224 4.126 4.350 0.000 0.000 0.193 728 E C 2.028 178.416 176.600 -0.353 0.000 0.989 728 E CA 1.043 57.219 56.400 -0.375 0.000 0.800 728 E CB -0.063 29.360 29.700 -0.461 0.000 0.746 728 E HN 0.213 nan 8.360 nan 0.000 0.452 729 A N 1.146 123.840 122.820 -0.210 0.000 1.883 729 A HA -0.260 4.060 4.320 0.000 0.000 0.217 729 A C 1.967 179.558 177.584 0.011 0.000 1.186 729 A CA 1.886 53.815 52.037 -0.180 0.000 0.624 729 A CB -0.645 18.181 19.000 -0.289 0.000 0.822 729 A HN 0.380 nan 8.150 nan 0.000 0.444 730 E N -0.344 119.843 120.200 -0.023 0.000 2.058 730 E HA -0.118 4.232 4.350 0.000 0.000 0.194 730 E C 2.246 178.865 176.600 0.033 0.000 0.997 730 E CA 1.062 57.472 56.400 0.016 0.000 0.801 730 E CB -0.321 29.379 29.700 0.000 0.000 0.746 730 E HN 0.615 nan 8.360 nan 0.000 0.450 731 A N 1.135 123.962 122.820 0.011 0.000 2.070 731 A HA -0.137 4.183 4.320 0.000 0.000 0.220 731 A C 1.803 179.436 177.584 0.083 0.000 1.159 731 A CA 1.006 53.087 52.037 0.073 0.000 0.656 731 A CB -0.192 18.894 19.000 0.142 0.000 0.800 731 A HN 0.053 nan 8.150 nan 0.000 0.453 732 R N -1.469 119.037 120.500 0.009 0.000 2.359 732 R HA 0.216 4.556 4.340 0.000 0.000 0.231 732 R C 1.048 177.365 176.300 0.028 0.000 0.913 732 R CA 0.598 56.721 56.100 0.037 0.000 1.075 732 R CB 0.060 30.340 30.300 -0.034 0.000 1.087 732 R HN 0.685 nan 8.270 nan 0.000 0.515 733 G N 0.660 109.481 108.800 0.035 0.000 2.157 733 G HA2 -0.293 3.667 3.960 0.000 0.000 0.239 733 G HA3 -0.293 3.667 3.960 0.000 0.000 0.239 733 G C -0.223 174.636 174.900 -0.068 0.000 0.982 733 G CA -0.335 44.747 45.100 -0.029 0.000 0.650 733 G HN 0.291 nan 8.290 nan 0.000 0.527 734 Y N 1.301 121.565 120.300 -0.059 0.000 2.359 734 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 734 Y C 1.296 177.153 175.900 -0.071 0.000 1.143 734 Y CA 0.145 58.204 58.100 -0.068 0.000 1.318 734 Y CB 0.693 39.099 38.460 -0.090 0.000 1.234 734 Y HN 0.260 nan 8.280 nan 0.000 0.522 735 Q N 3.330 123.178 119.800 0.080 0.000 2.314 735 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 735 Q C -1.340 174.661 176.000 0.002 0.000 0.975 735 Q CA -0.673 55.142 55.803 0.021 0.000 0.933 735 Q CB 1.015 29.752 28.738 -0.002 0.000 1.195 735 Q HN 0.412 nan 8.270 nan 0.000 0.426 736 L N 3.812 125.009 121.223 -0.043 0.000 2.272 736 L HA 0.408 4.748 4.340 0.000 0.000 0.289 736 L C -0.579 176.217 176.870 -0.124 0.000 1.032 736 L CA -0.448 54.320 54.840 -0.120 0.000 0.810 736 L CB 1.676 43.647 42.059 -0.146 0.000 1.205 736 L HN 0.464 nan 8.230 nan 0.000 0.422 737 V N 0.632 120.440 119.914 -0.177 0.000 2.769 737 V HA 0.841 4.961 4.120 0.000 0.000 0.312 737 V C 0.128 176.043 176.094 -0.299 0.000 1.061 737 V CA -0.014 62.203 62.300 -0.137 0.000 0.931 737 V CB 1.822 33.635 31.823 -0.016 0.000 1.010 737 V HN 0.754 nan 8.190 nan 0.000 0.433 738 S N -0.026 115.581 115.700 -0.155 0.000 2.787 738 S HA 0.365 4.835 4.470 0.000 0.000 0.255 738 S C -0.098 174.597 174.600 0.158 0.000 1.051 738 S CA 0.228 58.318 58.200 -0.184 0.000 1.124 738 S CB -0.286 62.825 63.200 -0.148 0.000 1.104 738 S HN 1.201 nan 8.310 nan 0.000 0.623 739 D N -0.175 120.411 120.400 0.310 0.000 2.643 739 D HA 0.654 5.294 4.640 0.000 0.000 0.283 739 D C 0.907 177.333 176.300 0.211 0.000 1.242 739 D CA -0.274 53.898 54.000 0.287 0.000 0.863 739 D CB 0.950 41.822 40.800 0.121 0.000 1.382 739 D HN -0.029 nan 8.370 nan 0.000 0.444 740 A N 0.123 122.963 122.820 0.033 0.000 1.930 740 A HA 0.203 4.523 4.320 0.000 0.000 0.217 740 A C 2.091 179.674 177.584 -0.001 0.000 1.175 740 A CA 2.502 54.510 52.037 -0.048 0.000 0.627 740 A CB -1.187 17.758 19.000 -0.092 0.000 0.815 740 A HN 0.758 nan 8.150 nan 0.000 0.443 741 A N 0.412 123.242 122.820 0.017 0.000 1.873 741 A HA -0.081 4.239 4.320 0.000 0.000 0.215 741 A C 2.519 180.118 177.584 0.025 0.000 1.186 741 A CA 2.284 54.329 52.037 0.014 0.000 0.616 741 A CB -0.967 18.040 19.000 0.012 0.000 0.823 741 A HN 0.943 nan 8.150 nan 0.000 0.442 742 S N -0.198 115.530 115.700 0.046 0.000 2.402 742 S HA -0.123 4.347 4.470 0.000 0.000 0.229 742 S C 1.851 176.485 174.600 0.055 0.000 1.021 742 S CA 1.312 59.538 58.200 0.043 0.000 0.974 742 S CB -0.646 62.578 63.200 0.040 0.000 0.800 742 S HN 0.501 nan 8.310 nan 0.000 0.484 743 L N 2.881 124.163 121.223 0.098 0.000 2.046 743 L HA 0.009 4.349 4.340 0.000 0.000 0.208 743 L C 2.098 178.987 176.870 0.032 0.000 1.077 743 L CA 2.274 57.175 54.840 0.101 0.000 0.747 743 L CB -1.374 40.767 42.059 0.137 0.000 0.896 743 L HN 0.366 nan 8.230 nan 0.000 0.432 744 N N -1.012 117.694 118.700 0.010 0.000 2.272 744 N HA -0.182 4.558 4.740 0.000 0.000 0.185 744 N C 1.755 177.262 175.510 -0.005 0.000 1.014 744 N CA 1.504 54.549 53.050 -0.008 0.000 0.870 744 N CB -0.172 38.307 38.487 -0.014 0.000 0.975 744 N HN 0.424 nan 8.380 nan 0.000 0.433 745 S N -0.774 114.928 115.700 0.003 0.000 2.428 745 S HA 0.050 4.520 4.470 0.000 0.000 0.230 745 S C 0.325 174.924 174.600 -0.003 0.000 1.014 745 S CA 0.071 58.271 58.200 0.000 0.000 0.957 745 S CB 0.053 63.255 63.200 0.003 0.000 0.784 745 S HN 0.135 nan 8.310 nan 0.000 0.499 746 V N 3.231 123.144 119.914 -0.001 0.000 2.540 746 V HA 0.028 4.148 4.120 0.000 0.000 0.297 746 V C 1.573 177.659 176.094 -0.014 0.000 1.024 746 V CA 0.913 63.209 62.300 -0.007 0.000 1.105 746 V CB 0.751 32.572 31.823 -0.004 0.000 0.938 746 V HN 0.571 nan 8.190 nan 0.000 0.482 747 T N 0.835 115.380 114.554 -0.015 0.000 3.014 747 T HA 0.228 4.578 4.350 0.000 0.000 0.250 747 T C 0.298 174.985 174.700 -0.022 0.000 1.060 747 T CA 0.307 62.397 62.100 -0.017 0.000 1.040 747 T CB 0.093 68.954 68.868 -0.012 0.000 0.971 747 T HN 0.839 nan 8.240 nan 0.000 0.497 748 E N -0.026 120.159 120.200 -0.024 0.000 2.392 748 E HA 0.678 5.028 4.350 0.000 0.000 0.279 748 E C -1.755 174.824 176.600 -0.034 0.000 0.964 748 E CA -1.553 54.830 56.400 -0.029 0.000 0.777 748 E CB 1.664 31.350 29.700 -0.023 0.000 1.249 748 E HN 0.212 nan 8.360 nan 0.000 0.449 749 A N 2.394 125.189 122.820 -0.041 0.000 2.429 749 A HA 0.708 5.028 4.320 0.000 0.000 0.289 749 A C -1.355 176.202 177.584 -0.046 0.000 1.043 749 A CA -0.569 51.440 52.037 -0.046 0.000 0.722 749 A CB 0.663 19.636 19.000 -0.045 0.000 1.243 749 A HN 0.812 nan 8.150 nan 0.000 0.415 750 N N 0.727 119.395 118.700 -0.053 0.000 3.522 750 N HA 0.298 5.038 4.740 0.000 0.000 0.328 750 N C 0.283 175.752 175.510 -0.068 0.000 1.623 750 N CA -0.677 52.347 53.050 -0.044 0.000 0.812 750 N CB 0.281 38.750 38.487 -0.030 0.000 2.008 750 N HN 0.160 nan 8.380 nan 0.000 0.601 751 Q N -0.554 119.214 119.800 -0.054 0.000 2.291 751 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 751 Q C 0.860 176.801 176.000 -0.098 0.000 0.970 751 Q CA 1.420 57.180 55.803 -0.072 0.000 0.876 751 Q CB -0.148 28.568 28.738 -0.037 0.000 0.935 751 Q HN 0.668 nan 8.270 nan 0.000 0.455 752 Q N -0.586 119.167 119.800 -0.079 0.000 2.373 752 Q HA 0.093 4.433 4.340 0.000 0.000 0.210 752 Q C 0.480 176.420 176.000 -0.101 0.000 0.913 752 Q CA 0.467 56.224 55.803 -0.077 0.000 0.911 752 Q CB 0.526 29.238 28.738 -0.043 0.000 1.040 752 Q HN -0.004 nan 8.270 nan 0.000 0.521 753 K N 1.973 122.311 120.400 -0.103 0.000 3.022 753 K HA 0.339 4.659 4.320 0.000 0.000 0.178 753 K C -2.646 173.880 176.600 -0.125 0.000 1.089 753 K CA -1.681 54.546 56.287 -0.101 0.000 0.916 753 K CB 1.851 34.316 32.500 -0.058 0.000 1.159 753 K HN 0.113 nan 8.250 nan 0.000 0.592 754 P HA 0.041 nan 4.420 nan 0.000 0.271 754 P C -0.295 176.967 177.300 -0.064 0.000 1.216 754 P CA -0.643 62.325 63.100 -0.219 0.000 0.776 754 P CB 0.972 32.353 31.700 -0.532 0.000 0.881 755 L N 4.691 125.924 121.223 0.018 0.000 2.275 755 L HA 0.467 4.807 4.340 0.000 0.000 0.288 755 L C -0.857 176.070 176.870 0.095 0.000 1.046 755 L CA -0.579 54.292 54.840 0.051 0.000 0.805 755 L CB 0.633 42.699 42.059 0.011 0.000 1.193 755 L HN 0.208 nan 8.230 nan 0.000 0.426 756 L N 5.397 126.647 121.223 0.045 0.000 2.377 756 L HA 0.783 5.123 4.340 0.000 0.000 0.270 756 L C -0.209 176.517 176.870 -0.240 0.000 0.991 756 L CA -0.018 54.770 54.840 -0.087 0.000 0.851 756 L CB 1.369 43.317 42.059 -0.185 0.000 1.218 756 L HN 0.666 nan 8.230 nan 0.000 0.420 757 G N 5.751 114.381 108.800 -0.283 0.000 2.370 757 G HA2 0.584 4.544 3.960 0.000 0.000 0.317 757 G HA3 0.584 4.544 3.960 0.000 0.000 0.317 757 G C -1.096 173.279 174.900 -0.874 0.000 1.162 757 G CA -0.444 44.275 45.100 -0.635 0.000 0.922 757 G HN 0.538 nan 8.290 nan 0.000 0.454 758 L N 3.077 123.706 121.223 -0.990 0.000 2.384 758 L HA 0.320 4.660 4.340 0.000 0.000 0.261 758 L C -0.052 176.420 176.870 -0.663 0.000 1.024 758 L CA -0.650 53.780 54.840 -0.684 0.000 0.899 758 L CB 0.966 42.697 42.059 -0.547 0.000 1.243 758 L HN 0.545 nan 8.230 nan 0.000 0.449 759 F N 1.405 121.311 119.950 -0.074 0.000 2.797 759 F HA 0.424 4.951 4.527 0.000 0.000 0.302 759 F C 1.176 176.957 175.800 -0.032 0.000 1.130 759 F CA -0.185 57.785 58.000 -0.050 0.000 1.387 759 F CB 0.208 39.182 39.000 -0.044 0.000 1.107 759 F HN 0.443 nan 8.300 nan 0.000 0.577 760 A N -0.813 122.047 122.820 0.066 0.000 2.608 760 A HA 0.405 4.725 4.320 0.000 0.000 0.292 760 A C 0.123 177.725 177.584 0.029 0.000 1.066 760 A CA -0.637 51.434 52.037 0.056 0.000 0.676 760 A CB 0.474 19.520 19.000 0.078 0.000 1.277 760 A HN -0.081 nan 8.150 nan 0.000 0.413 761 D N 0.326 120.747 120.400 0.036 0.000 2.097 761 D HA 0.061 4.701 4.640 0.000 0.000 0.197 761 D C 1.424 177.764 176.300 0.066 0.000 0.984 761 D CA 2.366 56.393 54.000 0.044 0.000 0.826 761 D CB 0.114 40.938 40.800 0.040 0.000 0.973 761 D HN 0.686 nan 8.370 nan 0.000 0.460 762 G N -0.486 108.354 108.800 0.066 0.000 3.410 762 G HA2 0.196 4.156 3.960 0.000 0.000 0.189 762 G HA3 0.196 4.156 3.960 0.000 0.000 0.189 762 G C -0.152 174.795 174.900 0.078 0.000 1.404 762 G CA -0.432 44.717 45.100 0.082 0.000 0.898 762 G HN 0.123 nan 8.290 nan 0.000 0.650 763 N N 0.129 118.873 118.700 0.074 0.000 2.503 763 N HA 0.375 5.115 4.740 0.000 0.000 0.267 763 N C 0.081 175.627 175.510 0.059 0.000 1.214 763 N CA -0.148 52.943 53.050 0.068 0.000 0.959 763 N CB 1.055 39.581 38.487 0.064 0.000 1.142 763 N HN 0.238 nan 8.380 nan 0.000 0.455 764 M N 2.402 122.037 119.600 0.058 0.000 2.245 764 M HA 0.152 4.632 4.480 0.000 0.000 0.344 764 M C -1.849 174.470 176.300 0.032 0.000 1.170 764 M CA -1.296 54.035 55.300 0.052 0.000 1.135 764 M CB 0.206 32.836 32.600 0.049 0.000 1.574 764 M HN 0.345 nan 8.290 nan 0.000 0.452 765 P HA 0.071 nan 4.420 nan 0.000 0.267 765 P C -0.711 176.596 177.300 0.012 0.000 1.200 765 P CA -0.353 62.761 63.100 0.024 0.000 0.772 765 P CB 0.155 31.871 31.700 0.027 0.000 0.855 766 V N 1.074 120.996 119.914 0.014 0.000 2.775 766 V HA 0.210 4.330 4.120 0.000 0.000 0.299 766 V C 1.765 177.874 176.094 0.025 0.000 1.062 766 V CA -0.371 61.929 62.300 0.001 0.000 1.063 766 V CB 0.520 32.345 31.823 0.004 0.000 0.994 766 V HN 0.394 nan 8.190 nan 0.000 0.483 767 R N 1.520 122.015 120.500 -0.008 0.000 2.075 767 R HA 0.039 4.379 4.340 0.000 0.000 0.232 767 R C -0.047 176.444 176.300 0.318 0.000 1.126 767 R CA 1.175 57.313 56.100 0.064 0.000 0.963 767 R CB -0.077 30.162 30.300 -0.102 0.000 0.858 767 R HN 0.789 nan 8.270 nan 0.000 0.435 768 W N -0.079 121.211 121.300 -0.017 0.000 2.706 768 W HA 0.440 5.100 4.660 0.000 0.000 0.346 768 W C -0.479 176.028 176.519 -0.021 0.000 1.071 768 W CA -1.327 56.008 57.345 -0.017 0.000 1.206 768 W CB 0.375 29.818 29.460 -0.028 0.000 1.413 768 W HN -0.210 nan 8.180 nan 0.000 0.542 769 L N 1.563 122.913 121.223 0.211 0.000 2.342 769 L HA 0.933 5.273 4.340 0.000 0.000 0.271 769 L C 0.271 177.183 176.870 0.071 0.000 1.008 769 L CA -0.216 54.687 54.840 0.105 0.000 0.818 769 L CB 1.832 43.927 42.059 0.059 0.000 1.296 769 L HN 0.510 nan 8.230 nan 0.000 0.427 770 G N 2.581 111.412 108.800 0.052 0.000 2.579 770 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 770 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 770 G C -3.201 171.714 174.900 0.025 0.000 1.484 770 G CA -0.702 44.418 45.100 0.034 0.000 0.813 770 G HN 0.399 nan 8.290 nan 0.000 0.515 771 P HA 0.287 nan 4.420 nan 0.000 0.274 771 P C -0.539 176.767 177.300 0.009 0.000 1.246 771 P CA -0.376 62.734 63.100 0.017 0.000 0.795 771 P CB 1.431 33.143 31.700 0.021 0.000 1.006 772 K N 0.610 121.009 120.400 -0.002 0.000 2.237 772 K HA 0.451 4.771 4.320 0.000 0.000 0.270 772 K C 0.030 176.626 176.600 -0.006 0.000 1.015 772 K CA -0.607 55.664 56.287 -0.027 0.000 0.949 772 K CB 0.465 32.945 32.500 -0.034 0.000 0.976 772 K HN 0.540 nan 8.250 nan 0.000 0.472 773 A N 2.188 124.995 122.820 -0.023 0.000 2.425 773 A HA 0.267 4.587 4.320 0.000 0.000 0.242 773 A C -0.035 177.583 177.584 0.056 0.000 1.077 773 A CA 0.208 52.275 52.037 0.049 0.000 0.781 773 A CB 0.072 19.144 19.000 0.119 0.000 1.020 773 A HN 0.871 nan 8.150 nan 0.000 0.494 774 T N -1.565 113.044 114.554 0.092 0.000 2.838 774 T HA 0.484 4.835 4.350 0.000 0.000 0.292 774 T C -0.622 174.168 174.700 0.149 0.000 1.113 774 T CA -0.551 61.613 62.100 0.107 0.000 1.008 774 T CB 0.640 69.563 68.868 0.091 0.000 1.259 774 T HN 0.679 nan 8.240 nan 0.000 0.520 775 Y N 2.382 122.688 120.300 0.011 0.000 2.569 775 Y HA 0.218 4.768 4.550 0.000 0.000 0.332 775 Y C 0.921 176.836 175.900 0.026 0.000 1.120 775 Y CA 0.651 58.721 58.100 -0.050 0.000 1.416 775 Y CB -0.727 37.647 38.460 -0.144 0.000 1.210 775 Y HN 0.903 nan 8.280 nan 0.000 0.528 776 H N 1.983 120.815 119.070 -0.395 0.000 2.899 776 H HA -0.180 4.376 4.556 0.000 0.000 0.282 776 H C 1.487 176.745 175.328 -0.118 0.000 1.198 776 H CA 0.552 56.401 56.048 -0.331 0.000 1.140 776 H CB -1.505 27.990 29.762 -0.445 0.000 1.317 776 H HN 0.876 nan 8.280 nan 0.000 0.375 777 G N 0.647 109.490 108.800 0.071 0.000 2.470 777 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 777 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 777 G C 1.663 176.593 174.900 0.049 0.000 1.121 777 G CA 0.724 45.864 45.100 0.067 0.000 0.766 777 G HN 0.662 nan 8.290 nan 0.000 0.553 778 N N 1.284 120.008 118.700 0.040 0.000 2.409 778 N HA -0.039 4.702 4.740 0.000 0.000 0.179 778 N C 2.052 177.561 175.510 -0.001 0.000 1.032 778 N CA 1.249 54.314 53.050 0.025 0.000 0.898 778 N CB -0.262 38.239 38.487 0.024 0.000 0.971 778 N HN 0.585 nan 8.380 nan 0.000 0.441 779 I N -3.732 116.824 120.570 -0.024 0.000 4.035 779 I HA 0.279 4.449 4.170 0.000 0.000 0.321 779 I C 0.396 176.496 176.117 -0.030 0.000 1.289 779 I CA 0.231 61.499 61.300 -0.052 0.000 1.236 779 I CB 0.179 38.101 38.000 -0.130 0.000 1.076 779 I HN -0.300 nan 8.210 nan 0.000 0.418 780 D N 1.732 122.132 120.400 0.001 0.000 2.338 780 D HA 0.110 4.750 4.640 0.000 0.000 0.224 780 D C 0.362 176.677 176.300 0.024 0.000 0.967 780 D CA 1.086 55.098 54.000 0.020 0.000 0.896 780 D CB 0.366 41.197 40.800 0.051 0.000 1.028 780 D HN 0.223 nan 8.370 nan 0.000 0.493 781 K N 1.053 121.471 120.400 0.029 0.000 2.123 781 K HA 0.430 4.750 4.320 0.000 0.000 0.248 781 K C -2.286 174.329 176.600 0.025 0.000 0.969 781 K CA -1.741 54.564 56.287 0.030 0.000 0.882 781 K CB 0.829 33.352 32.500 0.038 0.000 1.080 781 K HN -0.071 nan 8.250 nan 0.000 0.441 782 P HA 0.163 nan 4.420 nan 0.000 0.276 782 P C -0.928 176.390 177.300 0.030 0.000 1.252 782 P CA -0.581 62.532 63.100 0.022 0.000 0.802 782 P CB 0.817 32.527 31.700 0.018 0.000 1.035 783 A N 1.437 124.276 122.820 0.031 0.000 2.498 783 A HA 0.352 4.672 4.320 0.000 0.000 0.239 783 A C 0.580 178.194 177.584 0.050 0.000 1.068 783 A CA -0.244 51.820 52.037 0.045 0.000 0.766 783 A CB -0.390 18.635 19.000 0.043 0.000 1.003 783 A HN 0.490 nan 8.150 nan 0.000 0.497 784 V N 0.749 120.705 119.914 0.069 0.000 2.834 784 V HA 0.891 5.011 4.120 0.000 0.000 0.313 784 V C -0.065 176.090 176.094 0.101 0.000 1.060 784 V CA -0.290 62.050 62.300 0.066 0.000 0.989 784 V CB 1.827 33.683 31.823 0.054 0.000 1.041 784 V HN 0.819 nan 8.190 nan 0.000 0.459 785 T N 3.085 117.683 114.554 0.073 0.000 2.840 785 T HA 0.431 4.781 4.350 0.000 0.000 0.287 785 T C -0.200 174.517 174.700 0.027 0.000 0.991 785 T CA -0.234 61.923 62.100 0.096 0.000 0.964 785 T CB 0.718 69.602 68.868 0.026 0.000 0.954 785 T HN 1.064 nan 8.240 nan 0.000 0.438 786 c N 3.470 122.080 118.600 0.017 0.000 2.689 786 c HA 0.670 5.240 4.570 0.000 0.000 0.409 786 c C 1.387 175.301 174.090 -0.294 0.000 1.293 786 c CA -0.590 55.645 56.329 -0.157 0.000 2.136 786 c CB -0.504 41.835 42.510 -0.284 0.000 2.719 786 c HN 1.026 nan 8.230 nan 0.000 0.644 787 T N -0.769 113.624 114.554 -0.267 0.000 2.883 787 T HA 0.610 4.960 4.350 0.000 0.000 0.296 787 T C -3.243 171.322 174.700 -0.224 0.000 1.117 787 T CA -1.717 60.231 62.100 -0.254 0.000 1.006 787 T CB 1.557 70.356 68.868 -0.115 0.000 1.191 787 T HN 0.340 nan 8.240 nan 0.000 0.508 788 P HA 0.270 nan 4.420 nan 0.000 0.272 788 P C -0.587 176.747 177.300 0.057 0.000 1.223 788 P CA -0.488 62.620 63.100 0.012 0.000 0.784 788 P CB 0.294 32.007 31.700 0.022 0.000 0.923 789 N N 3.424 122.194 118.700 0.118 0.000 2.406 789 N HA 0.054 4.794 4.740 0.000 0.000 0.265 789 N C -1.641 173.900 175.510 0.052 0.000 1.203 789 N CA -1.791 51.308 53.050 0.082 0.000 0.945 789 N CB -0.120 38.423 38.487 0.093 0.000 1.165 789 N HN 0.178 nan 8.380 nan 0.000 0.485 790 P HA -0.109 nan 4.420 nan 0.000 0.218 790 P C 0.416 177.729 177.300 0.023 0.000 1.149 790 P CA 1.314 64.428 63.100 0.023 0.000 0.817 790 P CB 0.249 31.958 31.700 0.015 0.000 0.785 791 Q N -1.129 118.686 119.800 0.026 0.000 2.482 791 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 791 Q C 0.954 176.969 176.000 0.025 0.000 0.961 791 Q CA 0.085 55.902 55.803 0.023 0.000 0.945 791 Q CB -0.178 28.574 28.738 0.023 0.000 1.012 791 Q HN 0.196 nan 8.270 nan 0.000 0.515 792 R N 1.790 122.307 120.500 0.030 0.000 2.216 792 R HA 0.120 4.460 4.340 0.000 0.000 0.332 792 R C -0.816 175.497 176.300 0.021 0.000 1.056 792 R CA -0.164 55.953 56.100 0.028 0.000 0.901 792 R CB 0.275 30.595 30.300 0.035 0.000 1.039 792 R HN 0.114 nan 8.270 nan 0.000 0.456 793 N N 2.314 121.025 118.700 0.018 0.000 2.458 793 N HA -0.082 4.658 4.740 0.000 0.000 0.258 793 N C 0.093 175.607 175.510 0.007 0.000 1.219 793 N CA 0.076 53.134 53.050 0.015 0.000 0.902 793 N CB 0.883 39.382 38.487 0.019 0.000 1.076 793 N HN 0.513 nan 8.380 nan 0.000 0.455 794 D N 0.131 120.533 120.400 0.005 0.000 2.182 794 D HA -0.176 4.464 4.640 0.000 0.000 0.201 794 D C 1.508 177.800 176.300 -0.013 0.000 0.986 794 D CA 1.335 55.333 54.000 -0.003 0.000 0.847 794 D CB 0.084 40.884 40.800 -0.001 0.000 0.942 794 D HN 0.595 nan 8.370 nan 0.000 0.467 795 S N -0.352 115.345 115.700 -0.005 0.000 2.607 795 S HA 0.009 4.479 4.470 0.000 0.000 0.224 795 S C 0.720 175.308 174.600 -0.020 0.000 0.969 795 S CA -0.232 57.964 58.200 -0.006 0.000 0.927 795 S CB -0.097 63.112 63.200 0.014 0.000 0.772 795 S HN -0.063 nan 8.310 nan 0.000 0.533 796 V N 5.195 125.092 119.914 -0.029 0.000 2.432 796 V HA 0.321 4.441 4.120 0.000 0.000 0.271 796 V C -1.880 174.117 176.094 -0.161 0.000 1.046 796 V CA -2.059 60.202 62.300 -0.064 0.000 0.945 796 V CB 0.484 32.294 31.823 -0.020 0.000 0.992 796 V HN 0.335 nan 8.190 nan 0.000 0.471 797 P HA 0.148 nan 4.420 nan 0.000 0.272 797 P C 0.056 177.197 177.300 -0.264 0.000 1.223 797 P CA -0.021 62.871 63.100 -0.347 0.000 0.784 797 P CB 0.628 31.971 31.700 -0.595 0.000 0.923 798 T N -0.579 113.863 114.554 -0.187 0.000 2.824 798 T HA 0.139 4.489 4.350 0.000 0.000 0.277 798 T C 1.234 175.841 174.700 -0.156 0.000 0.975 798 T CA -0.721 61.294 62.100 -0.142 0.000 0.966 798 T CB 0.373 69.181 68.868 -0.101 0.000 1.054 798 T HN 0.178 nan 8.240 nan 0.000 0.533 799 L N 1.162 122.308 121.223 -0.130 0.000 2.083 799 L HA 0.141 4.481 4.340 0.000 0.000 0.209 799 L C 2.709 179.506 176.870 -0.121 0.000 1.083 799 L CA 2.251 57.017 54.840 -0.122 0.000 0.752 799 L CB -1.508 40.483 42.059 -0.114 0.000 0.899 799 L HN 0.924 nan 8.230 nan 0.000 0.433 800 A N -1.245 121.506 122.820 -0.115 0.000 1.930 800 A HA -0.225 4.095 4.320 0.000 0.000 0.217 800 A C 2.165 179.686 177.584 -0.105 0.000 1.175 800 A CA 1.631 53.606 52.037 -0.103 0.000 0.627 800 A CB -0.476 18.471 19.000 -0.089 0.000 0.815 800 A HN 0.645 nan 8.150 nan 0.000 0.443 801 Q N -0.858 118.871 119.800 -0.117 0.000 2.079 801 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 801 Q C 2.194 178.109 176.000 -0.141 0.000 0.974 801 Q CA 1.633 57.361 55.803 -0.124 0.000 0.840 801 Q CB -0.287 28.367 28.738 -0.141 0.000 0.898 801 Q HN 0.700 nan 8.270 nan 0.000 0.430 802 M N -0.199 119.303 119.600 -0.164 0.000 2.132 802 M HA -0.127 4.353 4.480 0.000 0.000 0.263 802 M C 2.139 178.367 176.300 -0.119 0.000 1.065 802 M CA 1.299 56.511 55.300 -0.147 0.000 1.122 802 M CB -0.365 32.149 32.600 -0.144 0.000 1.365 802 M HN 0.174 nan 8.290 nan 0.000 0.411 803 T N 0.028 114.509 114.554 -0.121 0.000 2.708 803 T HA -0.179 4.171 4.350 0.000 0.000 0.266 803 T C 1.352 175.963 174.700 -0.148 0.000 1.037 803 T CA 1.868 63.890 62.100 -0.130 0.000 1.146 803 T CB -0.406 68.392 68.868 -0.117 0.000 0.865 803 T HN 0.378 nan 8.240 nan 0.000 0.435 804 D N 0.651 120.977 120.400 -0.125 0.000 2.092 804 D HA -0.113 4.527 4.640 0.000 0.000 0.193 804 D C 2.169 178.388 176.300 -0.134 0.000 0.994 804 D CA 1.173 55.103 54.000 -0.117 0.000 0.828 804 D CB -0.120 40.631 40.800 -0.083 0.000 0.963 804 D HN 0.100 nan 8.370 nan 0.000 0.450 805 K N 0.367 120.695 120.400 -0.119 0.000 2.057 805 K HA -0.009 4.311 4.320 0.000 0.000 0.207 805 K C 1.812 178.324 176.600 -0.147 0.000 1.049 805 K CA 1.550 57.771 56.287 -0.110 0.000 0.931 805 K CB -0.759 31.691 32.500 -0.082 0.000 0.714 805 K HN 0.131 nan 8.250 nan 0.000 0.440 806 A N 0.753 123.472 122.820 -0.169 0.000 1.877 806 A HA -0.121 4.199 4.320 0.000 0.000 0.216 806 A C 2.287 179.645 177.584 -0.377 0.000 1.186 806 A CA 1.795 53.698 52.037 -0.223 0.000 0.620 806 A CB -0.713 18.169 19.000 -0.197 0.000 0.822 806 A HN 0.351 nan 8.150 nan 0.000 0.443 807 I N -0.519 119.795 120.570 -0.425 0.000 2.208 807 I HA -0.283 3.887 4.170 0.000 0.000 0.245 807 I C 2.623 178.422 176.117 -0.530 0.000 1.097 807 I CA 1.860 62.764 61.300 -0.661 0.000 1.363 807 I CB -0.384 37.255 38.000 -0.602 0.000 1.051 807 I HN 0.579 nan 8.210 nan 0.000 0.413 808 E N 1.511 121.533 120.200 -0.297 0.000 2.038 808 E HA -0.230 4.120 4.350 0.000 0.000 0.195 808 E C 2.372 178.874 176.600 -0.164 0.000 1.000 808 E CA 1.411 57.709 56.400 -0.169 0.000 0.803 808 E CB -0.041 29.597 29.700 -0.104 0.000 0.750 808 E HN 0.465 nan 8.360 nan 0.000 0.448 809 L N 0.258 121.372 121.223 -0.182 0.000 2.027 809 L HA -0.182 4.158 4.340 0.000 0.000 0.206 809 L C 2.658 179.419 176.870 -0.181 0.000 1.074 809 L CA 0.415 55.168 54.840 -0.145 0.000 0.745 809 L CB -0.407 41.578 42.059 -0.123 0.000 0.898 809 L HN 0.223 nan 8.230 nan 0.000 0.433 810 L N 0.180 121.207 121.223 -0.327 0.000 2.131 810 L HA -0.157 4.183 4.340 0.000 0.000 0.210 810 L C 2.800 179.488 176.870 -0.303 0.000 1.092 810 L CA 1.946 56.539 54.840 -0.412 0.000 0.759 810 L CB -0.981 40.573 42.059 -0.842 0.000 0.903 810 L HN 0.365 nan 8.230 nan 0.000 0.435 811 S N -1.922 113.587 115.700 -0.317 0.000 2.603 811 S HA -0.112 4.358 4.470 0.000 0.000 0.229 811 S C 1.723 176.384 174.600 0.101 0.000 0.972 811 S CA 0.368 58.601 58.200 0.054 0.000 0.935 811 S CB -0.402 62.884 63.200 0.143 0.000 0.769 811 S HN 0.420 nan 8.310 nan 0.000 0.536 812 K N 1.411 121.825 120.400 0.024 0.000 2.366 812 K HA 0.093 4.413 4.320 0.000 0.000 0.198 812 K C 0.695 177.330 176.600 0.058 0.000 1.044 812 K CA 0.131 56.440 56.287 0.037 0.000 0.973 812 K CB -0.147 32.356 32.500 0.004 0.000 0.767 812 K HN 0.374 nan 8.250 nan 0.000 0.475 813 N N 1.711 120.457 118.700 0.078 0.000 2.470 813 N HA -0.044 4.696 4.740 0.000 0.000 0.268 813 N C 0.052 175.628 175.510 0.111 0.000 1.136 813 N CA 0.326 53.430 53.050 0.089 0.000 0.961 813 N CB 1.290 39.841 38.487 0.107 0.000 1.067 813 N HN 0.002 nan 8.380 nan 0.000 0.468 814 E N 2.901 123.149 120.200 0.080 0.000 2.208 814 E HA -0.073 4.277 4.350 0.000 0.000 0.193 814 E C 1.004 177.647 176.600 0.071 0.000 0.988 814 E CA 1.208 57.652 56.400 0.073 0.000 0.828 814 E CB 0.182 29.912 29.700 0.051 0.000 0.763 814 E HN 0.534 nan 8.360 nan 0.000 0.478 815 K N -0.341 120.101 120.400 0.069 0.000 2.155 815 K HA 0.189 4.509 4.320 0.000 0.000 0.203 815 K C 0.744 177.381 176.600 0.062 0.000 1.052 815 K CA 0.810 57.131 56.287 0.057 0.000 0.948 815 K CB 0.183 32.714 32.500 0.051 0.000 0.728 815 K HN 0.211 nan 8.250 nan 0.000 0.448 816 G N -0.450 108.412 108.800 0.103 0.000 2.354 816 G HA2 0.218 4.178 3.960 0.000 0.000 0.582 816 G HA3 0.218 4.178 3.960 0.000 0.000 0.582 816 G C -1.479 173.533 174.900 0.187 0.000 1.316 816 G CA -0.682 44.471 45.100 0.090 0.000 0.995 816 G HN 0.204 nan 8.290 nan 0.000 0.573 817 F N -1.852 118.140 119.950 0.071 0.000 2.645 817 F HA 0.870 5.397 4.527 0.000 0.000 0.310 817 F C -1.368 174.496 175.800 0.107 0.000 1.102 817 F CA -2.185 55.857 58.000 0.070 0.000 0.952 817 F CB 1.720 40.726 39.000 0.010 0.000 1.326 817 F HN 0.848 nan 8.300 nan 0.000 0.456 818 F N 4.354 124.456 119.950 0.254 0.000 2.493 818 F HA 0.797 5.324 4.527 0.000 0.000 0.329 818 F C -2.041 173.907 175.800 0.247 0.000 1.126 818 F CA -1.238 56.855 58.000 0.156 0.000 0.937 818 F CB 1.708 40.755 39.000 0.078 0.000 1.146 818 F HN 0.715 nan 8.300 nan 0.000 0.442 819 L N 6.268 127.117 121.223 -0.624 0.000 2.409 819 L HA 0.492 4.832 4.340 0.000 0.000 0.272 819 L C -1.451 175.012 176.870 -0.678 0.000 0.980 819 L CA -0.285 54.287 54.840 -0.447 0.000 0.826 819 L CB 1.920 43.923 42.059 -0.092 0.000 1.268 819 L HN 0.758 nan 8.230 nan 0.000 0.407 820 Q N 3.728 123.263 119.800 -0.442 0.000 2.316 820 Q HA 0.743 5.083 4.340 0.000 0.000 0.264 820 Q C -1.876 174.062 176.000 -0.105 0.000 0.987 820 Q CA -0.716 54.950 55.803 -0.228 0.000 0.852 820 Q CB 1.936 30.705 28.738 0.052 0.000 1.287 820 Q HN 0.638 nan 8.270 nan 0.000 0.448 821 V N 3.873 123.725 119.914 -0.104 0.000 2.487 821 V HA 0.429 4.549 4.120 0.000 0.000 0.298 821 V C -0.737 175.318 176.094 -0.064 0.000 1.028 821 V CA -0.681 61.571 62.300 -0.080 0.000 0.860 821 V CB 1.731 33.491 31.823 -0.105 0.000 0.991 821 V HN 0.817 nan 8.190 nan 0.000 0.427 822 E N 2.920 123.099 120.200 -0.034 0.000 2.224 822 E HA 0.559 4.909 4.350 0.000 0.000 0.265 822 E C -0.103 176.472 176.600 -0.041 0.000 0.878 822 E CA -0.646 55.738 56.400 -0.026 0.000 0.759 822 E CB 2.048 31.770 29.700 0.036 0.000 1.164 822 E HN 0.838 nan 8.360 nan 0.000 0.414 823 G N 3.032 111.791 108.800 -0.069 0.000 2.977 823 G HA2 0.369 4.329 3.960 0.000 0.000 0.306 823 G HA3 0.369 4.329 3.960 0.000 0.000 0.306 823 G C 0.670 175.539 174.900 -0.052 0.000 0.885 823 G CA 0.272 45.322 45.100 -0.083 0.000 1.649 823 G HN 0.558 nan 8.290 nan 0.000 0.514 824 A N 1.868 124.678 122.820 -0.016 0.000 1.930 824 A HA 0.012 4.332 4.320 0.000 0.000 0.217 824 A C 2.406 180.009 177.584 0.031 0.000 1.175 824 A CA 1.738 53.789 52.037 0.024 0.000 0.627 824 A CB -0.059 18.970 19.000 0.048 0.000 0.815 824 A HN 0.479 nan 8.150 nan 0.000 0.443 825 S N -0.351 115.350 115.700 0.002 0.000 2.607 825 S HA 0.125 4.595 4.470 0.000 0.000 0.224 825 S C 1.452 176.038 174.600 -0.025 0.000 0.969 825 S CA 0.224 58.427 58.200 0.005 0.000 0.927 825 S CB -0.462 62.734 63.200 -0.007 0.000 0.772 825 S HN 0.540 nan 8.310 nan 0.000 0.533 826 I N 1.551 122.089 120.570 -0.052 0.000 2.179 826 I HA -0.225 3.945 4.170 0.000 0.000 0.242 826 I C 2.375 178.444 176.117 -0.080 0.000 1.088 826 I CA 1.602 62.851 61.300 -0.085 0.000 1.357 826 I CB -0.332 37.606 38.000 -0.103 0.000 1.051 826 I HN 0.285 nan 8.210 nan 0.000 0.409 827 D N 1.050 121.443 120.400 -0.012 0.000 2.097 827 D HA -0.203 4.437 4.640 0.000 0.000 0.195 827 D C 2.149 178.503 176.300 0.090 0.000 0.989 827 D CA 1.495 55.526 54.000 0.052 0.000 0.827 827 D CB 0.084 41.032 40.800 0.246 0.000 0.966 827 D HN 0.156 nan 8.370 nan 0.000 0.456 828 K N -0.444 120.068 120.400 0.185 0.000 2.103 828 K HA -0.145 4.175 4.320 0.000 0.000 0.207 828 K C 2.275 178.947 176.600 0.119 0.000 1.048 828 K CA 0.973 57.401 56.287 0.236 0.000 0.930 828 K CB -0.075 32.517 32.500 0.153 0.000 0.716 828 K HN 0.269 nan 8.250 nan 0.000 0.444 829 Q N 0.447 120.255 119.800 0.014 0.000 2.245 829 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 829 Q C 1.737 177.677 176.000 -0.101 0.000 0.955 829 Q CA 0.739 56.521 55.803 -0.036 0.000 0.870 829 Q CB -0.208 28.503 28.738 -0.045 0.000 0.945 829 Q HN 0.319 nan 8.270 nan 0.000 0.461 830 N N 0.391 118.981 118.700 -0.183 0.000 2.106 830 N HA -0.146 4.594 4.740 0.000 0.000 0.188 830 N C 1.607 176.975 175.510 -0.236 0.000 1.029 830 N CA 0.941 53.807 53.050 -0.306 0.000 0.848 830 N CB 0.018 37.963 38.487 -0.903 0.000 1.007 830 N HN 0.335 nan 8.380 nan 0.000 0.423 831 H N 0.284 119.325 119.070 -0.049 0.000 2.387 831 H HA -0.011 4.545 4.556 0.000 0.000 0.299 831 H C 1.394 176.717 175.328 -0.009 0.000 1.099 831 H CA 1.383 57.509 56.048 0.130 0.000 1.315 831 H CB -0.187 29.678 29.762 0.172 0.000 1.380 831 H HN 0.275 nan 8.280 nan 0.000 0.513 832 A N 0.309 123.159 122.820 0.050 0.000 2.238 832 A HA 0.383 4.703 4.320 0.000 0.000 0.208 832 A C 1.484 178.945 177.584 -0.205 0.000 1.177 832 A CA 0.782 52.791 52.037 -0.045 0.000 0.804 832 A CB -0.312 18.675 19.000 -0.022 0.000 0.823 832 A HN 0.432 nan 8.150 nan 0.000 0.482 833 A N -0.147 122.404 122.820 -0.449 0.000 2.739 833 A HA -0.180 4.140 4.320 0.000 0.000 0.296 833 A C 0.157 177.374 177.584 -0.612 0.000 1.488 833 A CA 0.878 52.294 52.037 -1.035 0.000 0.746 833 A CB -2.336 16.237 19.000 -0.712 0.000 1.047 833 A HN 0.582 nan 8.150 nan 0.000 0.477 834 N N -0.428 118.060 118.700 -0.353 0.000 2.626 834 N HA 0.407 5.147 4.740 0.000 0.000 0.242 834 N C -1.878 173.613 175.510 -0.031 0.000 1.005 834 N CA -1.712 51.259 53.050 -0.131 0.000 0.905 834 N CB 1.300 39.744 38.487 -0.073 0.000 1.128 834 N HN 0.067 nan 8.380 nan 0.000 0.512 835 P HA -0.088 nan 4.420 nan 0.000 0.215 835 P C 1.298 178.612 177.300 0.023 0.000 1.157 835 P CA 1.110 64.273 63.100 0.104 0.000 0.874 835 P CB 0.396 32.172 31.700 0.127 0.000 0.790 836 c N -1.134 117.480 118.600 0.023 0.000 2.425 836 c HA -0.045 4.525 4.570 0.000 0.000 0.277 836 c C 2.938 177.099 174.090 0.119 0.000 1.280 836 c CA 1.522 57.906 56.329 0.091 0.000 1.744 836 c CB -2.025 40.550 42.510 0.107 0.000 1.989 836 c HN 0.322 nan 8.230 nan 0.000 0.491 837 G N -0.744 108.086 108.800 0.050 0.000 2.421 837 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 837 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 837 G C 1.557 176.414 174.900 -0.071 0.000 1.171 837 G CA 0.916 46.019 45.100 0.005 0.000 0.775 837 G HN 0.658 nan 8.290 nan 0.000 0.543 838 Q N -0.083 119.682 119.800 -0.058 0.000 2.030 838 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 838 Q C 2.613 178.530 176.000 -0.139 0.000 0.986 838 Q CA 1.403 57.157 55.803 -0.081 0.000 0.843 838 Q CB -0.238 28.486 28.738 -0.024 0.000 0.904 838 Q HN 0.544 nan 8.270 nan 0.000 0.420 839 I N 0.378 120.868 120.570 -0.134 0.000 2.226 839 I HA -0.213 3.957 4.170 0.000 0.000 0.245 839 I C 2.375 178.179 176.117 -0.523 0.000 1.100 839 I CA 1.144 62.326 61.300 -0.198 0.000 1.374 839 I CB -0.637 37.298 38.000 -0.108 0.000 1.057 839 I HN 0.388 nan 8.210 nan 0.000 0.413 840 G N 0.317 108.647 108.800 -0.783 0.000 2.442 840 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 840 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 840 G C 1.520 175.950 174.900 -0.783 0.000 1.141 840 G CA 0.566 44.787 45.100 -1.464 0.000 0.763 840 G HN 0.294 nan 8.290 nan 0.000 0.554 841 E N 0.346 120.279 120.200 -0.445 0.000 2.285 841 E HA -0.027 4.323 4.350 0.000 0.000 0.194 841 E C 2.626 179.049 176.600 -0.294 0.000 0.997 841 E CA 0.853 57.073 56.400 -0.300 0.000 0.845 841 E CB -0.397 29.190 29.700 -0.189 0.000 0.782 841 E HN 0.354 nan 8.360 nan 0.000 0.491 842 T N 0.715 115.078 114.554 -0.317 0.000 2.851 842 T HA -0.034 4.316 4.350 0.000 0.000 0.262 842 T C 2.147 176.590 174.700 -0.429 0.000 1.043 842 T CA 0.684 62.591 62.100 -0.321 0.000 1.140 842 T CB -0.077 68.652 68.868 -0.233 0.000 0.872 842 T HN -0.036 nan 8.240 nan 0.000 0.446 843 V N 2.030 121.702 119.914 -0.403 0.000 2.407 843 V HA -0.178 3.942 4.120 0.000 0.000 0.248 843 V C 2.392 178.311 176.094 -0.291 0.000 1.055 843 V CA 1.961 64.071 62.300 -0.317 0.000 1.049 843 V CB -0.588 31.056 31.823 -0.297 0.000 0.662 843 V HN 0.487 nan 8.190 nan 0.000 0.455 844 D N -0.162 120.049 120.400 -0.314 0.000 2.097 844 D HA -0.196 4.444 4.640 0.000 0.000 0.195 844 D C 1.953 178.123 176.300 -0.216 0.000 0.989 844 D CA 1.323 55.184 54.000 -0.233 0.000 0.827 844 D CB -0.136 40.526 40.800 -0.230 0.000 0.966 844 D HN 0.290 nan 8.370 nan 0.000 0.456 845 L N 0.484 121.557 121.223 -0.250 0.000 2.093 845 L HA -0.067 4.273 4.340 0.000 0.000 0.208 845 L C 1.685 178.400 176.870 -0.259 0.000 1.085 845 L CA 1.989 56.688 54.840 -0.234 0.000 0.755 845 L CB -0.869 41.046 42.059 -0.240 0.000 0.904 845 L HN 0.072 nan 8.230 nan 0.000 0.435 846 D N -0.741 119.448 120.400 -0.353 0.000 2.123 846 D HA -0.244 4.396 4.640 0.000 0.000 0.196 846 D C 1.939 178.115 176.300 -0.206 0.000 0.992 846 D CA 1.634 55.420 54.000 -0.357 0.000 0.833 846 D CB 0.001 40.471 40.800 -0.549 0.000 0.954 846 D HN 0.551 nan 8.370 nan 0.000 0.455 847 E N -0.167 119.934 120.200 -0.165 0.000 2.077 847 E HA -0.178 4.173 4.350 0.000 0.000 0.193 847 E C 2.175 178.711 176.600 -0.107 0.000 0.989 847 E CA 0.982 57.316 56.400 -0.110 0.000 0.800 847 E CB -0.198 29.448 29.700 -0.090 0.000 0.746 847 E HN 0.412 nan 8.360 nan 0.000 0.452 848 A N 0.894 123.639 122.820 -0.125 0.000 1.930 848 A HA -0.119 4.201 4.320 0.000 0.000 0.217 848 A C 2.470 179.991 177.584 -0.106 0.000 1.175 848 A CA 0.983 52.952 52.037 -0.114 0.000 0.627 848 A CB -0.473 18.453 19.000 -0.123 0.000 0.815 848 A HN 0.110 nan 8.150 nan 0.000 0.443 849 V N -0.075 119.764 119.914 -0.125 0.000 2.427 849 V HA -0.295 3.825 4.120 0.000 0.000 0.248 849 V C 2.591 178.630 176.094 -0.091 0.000 1.051 849 V CA 2.132 64.365 62.300 -0.113 0.000 1.048 849 V CB -0.871 30.867 31.823 -0.142 0.000 0.666 849 V HN 0.629 nan 8.190 nan 0.000 0.456 850 Q N -0.495 119.249 119.800 -0.094 0.000 2.084 850 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 850 Q C 2.547 178.520 176.000 -0.046 0.000 0.978 850 Q CA 1.222 56.981 55.803 -0.073 0.000 0.844 850 Q CB -0.184 28.512 28.738 -0.069 0.000 0.898 850 Q HN 0.487 nan 8.270 nan 0.000 0.426 851 R N 0.175 120.650 120.500 -0.042 0.000 2.096 851 R HA -0.051 4.289 4.340 0.000 0.000 0.235 851 R C 2.066 178.382 176.300 0.027 0.000 1.127 851 R CA 1.239 57.331 56.100 -0.014 0.000 0.968 851 R CB -0.816 29.461 30.300 -0.039 0.000 0.861 851 R HN 0.260 nan 8.270 nan 0.000 0.440 852 A N 0.985 123.808 122.820 0.005 0.000 1.873 852 A HA -0.107 4.213 4.320 0.000 0.000 0.215 852 A C 2.178 179.821 177.584 0.097 0.000 1.186 852 A CA 0.951 53.020 52.037 0.054 0.000 0.616 852 A CB -0.426 18.575 19.000 0.001 0.000 0.823 852 A HN 0.124 nan 8.150 nan 0.000 0.442 853 L N 0.034 121.255 121.223 -0.004 0.000 2.093 853 L HA -0.107 4.233 4.340 0.000 0.000 0.208 853 L C 2.297 179.118 176.870 -0.082 0.000 1.085 853 L CA 1.991 56.772 54.840 -0.099 0.000 0.755 853 L CB -0.787 41.172 42.059 -0.167 0.000 0.904 853 L HN 0.500 nan 8.230 nan 0.000 0.435 854 E N -1.657 118.534 120.200 -0.015 0.000 2.077 854 E HA -0.271 4.079 4.350 0.000 0.000 0.193 854 E C 2.025 178.652 176.600 0.045 0.000 0.989 854 E CA 1.428 57.828 56.400 0.001 0.000 0.800 854 E CB -0.258 29.454 29.700 0.020 0.000 0.746 854 E HN 0.440 nan 8.360 nan 0.000 0.452 855 F N 1.381 121.325 119.950 -0.011 0.000 2.084 855 F HA -0.106 4.421 4.527 0.000 0.000 0.296 855 F C 2.206 178.035 175.800 0.049 0.000 1.111 855 F CA 1.418 59.435 58.000 0.029 0.000 1.224 855 F CB -0.430 38.604 39.000 0.057 0.000 0.991 855 F HN -0.047 nan 8.300 nan 0.000 0.471 856 A N 0.590 123.461 122.820 0.084 0.000 1.908 856 A HA -0.245 4.075 4.320 0.000 0.000 0.218 856 A C 2.214 179.808 177.584 0.017 0.000 1.181 856 A CA 2.135 54.204 52.037 0.054 0.000 0.627 856 A CB -0.766 18.379 19.000 0.242 0.000 0.818 856 A HN 0.531 nan 8.150 nan 0.000 0.445 857 K N -0.399 119.982 120.400 -0.033 0.000 2.097 857 K HA -0.122 4.198 4.320 0.000 0.000 0.205 857 K C 2.229 178.802 176.600 -0.045 0.000 1.050 857 K CA 1.274 57.563 56.287 0.003 0.000 0.938 857 K CB -0.098 32.358 32.500 -0.074 0.000 0.718 857 K HN 0.445 nan 8.250 nan 0.000 0.442 858 K N 1.713 122.037 120.400 -0.127 0.000 2.031 858 K HA -0.162 4.158 4.320 0.000 0.000 0.205 858 K C 1.921 178.401 176.600 -0.201 0.000 1.049 858 K CA 1.471 57.672 56.287 -0.145 0.000 0.939 858 K CB 0.045 32.457 32.500 -0.147 0.000 0.717 858 K HN 0.017 nan 8.250 nan 0.000 0.438 859 E N 0.157 120.127 120.200 -0.383 0.000 2.072 859 E HA -0.130 4.220 4.350 0.000 0.000 0.191 859 E C 1.133 177.630 176.600 -0.171 0.000 0.985 859 E CA 1.646 57.822 56.400 -0.372 0.000 0.801 859 E CB -0.140 29.112 29.700 -0.746 0.000 0.750 859 E HN 0.611 nan 8.360 nan 0.000 0.452 860 G N 0.770 109.502 108.800 -0.112 0.000 2.234 860 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 860 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 860 G C 0.688 175.566 174.900 -0.037 0.000 0.987 860 G CA 0.526 45.603 45.100 -0.038 0.000 0.625 860 G HN 0.331 nan 8.290 nan 0.000 0.532 861 N N 0.816 119.491 118.700 -0.042 0.000 2.416 861 N HA 0.200 4.940 4.740 0.000 0.000 0.267 861 N C -0.566 174.930 175.510 -0.023 0.000 1.294 861 N CA 0.287 53.319 53.050 -0.030 0.000 0.891 861 N CB 1.068 39.541 38.487 -0.024 0.000 1.238 861 N HN 0.290 nan 8.380 nan 0.000 0.508 862 T N 1.416 115.972 114.554 0.003 0.000 2.779 862 T HA 0.315 4.665 4.350 0.000 0.000 0.280 862 T C -0.305 174.432 174.700 0.061 0.000 0.987 862 T CA -0.438 61.686 62.100 0.039 0.000 0.966 862 T CB 1.857 70.819 68.868 0.157 0.000 0.933 862 T HN 0.024 nan 8.240 nan 0.000 0.442 863 L N 5.797 127.034 121.223 0.023 0.000 2.265 863 L HA 0.636 4.976 4.340 0.000 0.000 0.288 863 L C -0.881 176.025 176.870 0.059 0.000 1.058 863 L CA -0.204 54.656 54.840 0.034 0.000 0.809 863 L CB 0.576 42.644 42.059 0.014 0.000 1.179 863 L HN 0.403 nan 8.230 nan 0.000 0.429 864 V N 6.917 126.900 119.914 0.115 0.000 2.459 864 V HA 0.540 4.660 4.120 0.000 0.000 0.295 864 V C 0.001 176.122 176.094 0.046 0.000 1.029 864 V CA -0.414 61.938 62.300 0.087 0.000 0.874 864 V CB 1.603 33.506 31.823 0.133 0.000 0.985 864 V HN 0.649 nan 8.190 nan 0.000 0.438 865 I N 4.485 125.044 120.570 -0.019 0.000 2.533 865 I HA 0.585 4.755 4.170 0.000 0.000 0.290 865 I C -0.969 175.081 176.117 -0.113 0.000 1.056 865 I CA -0.809 60.456 61.300 -0.059 0.000 1.057 865 I CB 2.384 40.339 38.000 -0.074 0.000 1.240 865 I HN 0.267 nan 8.210 nan 0.000 0.423 866 V N 4.525 124.363 119.914 -0.126 0.000 2.483 866 V HA 0.742 4.862 4.120 0.000 0.000 0.297 866 V C -0.197 175.775 176.094 -0.203 0.000 1.027 866 V CA -0.235 61.969 62.300 -0.159 0.000 0.855 866 V CB 1.766 33.512 31.823 -0.128 0.000 0.995 866 V HN 0.895 nan 8.190 nan 0.000 0.424 867 T N 2.736 117.140 114.554 -0.249 0.000 2.653 867 T HA 0.829 5.179 4.350 0.000 0.000 0.306 867 T C -1.412 173.140 174.700 -0.246 0.000 1.426 867 T CA 0.388 62.317 62.100 -0.285 0.000 1.008 867 T CB 1.861 70.457 68.868 -0.453 0.000 1.692 867 T HN 1.105 nan 8.240 nan 0.000 0.483 868 A N 0.401 123.106 122.820 -0.191 0.000 2.430 868 A HA 0.688 5.008 4.320 0.000 0.000 0.300 868 A C 0.470 178.018 177.584 -0.060 0.000 1.124 868 A CA 0.009 51.948 52.037 -0.163 0.000 0.766 868 A CB 1.208 20.103 19.000 -0.175 0.000 1.328 868 A HN 0.874 nan 8.150 nan 0.000 0.424 869 D N -0.581 119.754 120.400 -0.109 0.000 2.249 869 D HA 0.117 4.757 4.640 0.000 0.000 0.205 869 D C 0.438 176.628 176.300 -0.183 0.000 0.962 869 D CA 1.822 55.885 54.000 0.106 0.000 0.860 869 D CB -0.285 40.692 40.800 0.295 0.000 0.955 869 D HN 0.807 nan 8.370 nan 0.000 0.505 870 H N -2.756 116.124 119.070 -0.317 0.000 2.904 870 H HA 0.691 5.247 4.556 0.000 0.000 0.290 870 H C -1.272 173.833 175.328 -0.372 0.000 1.437 870 H CA -0.877 54.722 56.048 -0.748 0.000 1.147 870 H CB 0.611 30.073 29.762 -0.500 0.000 1.824 870 H HN 0.064 nan 8.280 nan 0.000 0.505 871 A N 0.326 123.127 122.820 -0.033 0.000 2.259 871 A HA 0.546 4.866 4.320 0.000 0.000 0.278 871 A C -0.435 177.274 177.584 0.208 0.000 1.107 871 A CA -0.114 51.994 52.037 0.117 0.000 0.828 871 A CB 0.421 19.543 19.000 0.204 0.000 1.111 871 A HN 0.777 nan 8.150 nan 0.000 0.498 872 H N -2.199 116.934 119.070 0.105 0.000 3.220 872 H HA 0.626 5.182 4.556 0.000 0.000 0.299 872 H C 1.090 176.478 175.328 0.100 0.000 1.604 872 H CA 0.195 56.309 56.048 0.111 0.000 1.260 872 H CB 1.699 31.490 29.762 0.048 0.000 1.846 872 H HN 0.600 nan 8.280 nan 0.000 0.632 873 A N 0.273 123.404 122.820 0.518 0.000 1.898 873 A HA -0.012 4.308 4.320 0.000 0.000 0.214 873 A C 0.882 178.504 177.584 0.064 0.000 1.183 873 A CA 0.978 53.193 52.037 0.296 0.000 0.622 873 A CB -0.771 18.479 19.000 0.417 0.000 0.824 873 A HN 0.571 nan 8.150 nan 0.000 0.444 874 S N 0.481 116.143 115.700 -0.064 0.000 2.563 874 S HA 0.235 4.705 4.470 0.000 0.000 0.294 874 S C -0.270 174.199 174.600 -0.220 0.000 1.279 874 S CA -0.032 57.924 58.200 -0.406 0.000 1.069 874 S CB 0.150 63.133 63.200 -0.362 0.000 0.828 874 S HN 0.515 nan 8.310 nan 0.000 0.497 875 Q N 2.074 121.715 119.800 -0.266 0.000 2.372 875 Q HA 0.517 4.857 4.340 0.000 0.000 0.273 875 Q C -0.934 175.001 176.000 -0.108 0.000 1.078 875 Q CA -0.675 55.054 55.803 -0.124 0.000 0.806 875 Q CB 2.225 30.920 28.738 -0.072 0.000 1.332 875 Q HN 0.758 nan 8.270 nan 0.000 0.435 876 I N 2.789 123.330 120.570 -0.048 0.000 2.304 876 I HA 0.291 4.461 4.170 0.000 0.000 0.291 876 I C 0.055 176.165 176.117 -0.011 0.000 1.018 876 I CA -0.687 60.599 61.300 -0.022 0.000 1.260 876 I CB 0.747 38.749 38.000 0.002 0.000 1.390 876 I HN 0.309 nan 8.210 nan 0.000 0.475 877 V N 3.100 123.010 119.914 -0.007 0.000 3.113 877 V HA 0.852 4.973 4.120 0.000 0.000 0.316 877 V C 0.353 176.451 176.094 0.007 0.000 1.125 877 V CA -1.078 61.222 62.300 0.001 0.000 1.026 877 V CB 1.556 33.380 31.823 0.002 0.000 1.080 877 V HN 0.733 nan 8.190 nan 0.000 0.444 878 A N 1.751 124.574 122.820 0.006 0.000 2.483 878 A HA 0.483 4.803 4.320 0.000 0.000 0.238 878 A C -1.228 176.358 177.584 0.004 0.000 1.070 878 A CA -0.458 51.582 52.037 0.005 0.000 0.770 878 A CB -0.499 18.502 19.000 0.002 0.000 1.008 878 A HN 0.855 nan 8.150 nan 0.000 0.497 879 P HA -0.175 nan 4.420 nan 0.000 0.216 879 P C 0.576 177.871 177.300 -0.008 0.000 1.150 879 P CA 1.748 64.850 63.100 0.003 0.000 0.843 879 P CB 0.065 31.766 31.700 0.003 0.000 0.787 880 D N -2.687 117.704 120.400 -0.014 0.000 2.325 880 D HA -0.000 4.640 4.640 0.000 0.000 0.225 880 D C -0.200 176.079 176.300 -0.035 0.000 1.096 880 D CA 0.166 54.149 54.000 -0.028 0.000 0.844 880 D CB -0.841 39.944 40.800 -0.026 0.000 0.925 880 D HN 0.034 nan 8.370 nan 0.000 0.513 881 T N 1.504 116.045 114.554 -0.022 0.000 2.902 881 T HA -0.004 4.346 4.350 0.000 0.000 0.301 881 T C 0.256 174.935 174.700 -0.034 0.000 1.012 881 T CA 0.054 62.145 62.100 -0.016 0.000 1.151 881 T CB 1.297 70.167 68.868 0.003 0.000 0.946 881 T HN 0.122 nan 8.240 nan 0.000 0.542 882 K N 2.573 122.952 120.400 -0.036 0.000 2.354 882 K HA 0.572 4.892 4.320 0.000 0.000 0.257 882 K C -0.513 176.124 176.600 0.061 0.000 1.062 882 K CA -0.597 55.654 56.287 -0.061 0.000 0.971 882 K CB 0.299 32.730 32.500 -0.114 0.000 1.305 882 K HN 0.669 nan 8.250 nan 0.000 0.449 883 A N 4.053 126.937 122.820 0.106 0.000 2.294 883 A HA 0.514 4.834 4.320 0.000 0.000 0.330 883 A C -1.811 175.887 177.584 0.189 0.000 1.133 883 A CA -1.430 50.683 52.037 0.128 0.000 0.836 883 A CB 0.648 19.708 19.000 0.101 0.000 1.190 883 A HN 0.686 nan 8.150 nan 0.000 0.492 884 P HA 0.062 nan 4.420 nan 0.000 0.231 884 P C 0.894 178.351 177.300 0.261 0.000 1.168 884 P CA 1.227 64.481 63.100 0.257 0.000 0.779 884 P CB 0.345 32.139 31.700 0.156 0.000 0.844 885 G N 0.435 109.362 108.800 0.212 0.000 2.882 885 G HA2 0.509 4.469 3.960 0.000 0.000 0.164 885 G HA3 0.509 4.469 3.960 0.000 0.000 0.164 885 G C -0.660 174.380 174.900 0.233 0.000 1.429 885 G CA -0.584 44.637 45.100 0.201 0.000 1.059 885 G HN 0.043 nan 8.290 nan 0.000 0.581 886 L N 1.397 122.754 121.223 0.224 0.000 2.282 886 L HA 0.502 4.842 4.340 0.000 0.000 0.288 886 L C 0.229 177.258 176.870 0.265 0.000 1.033 886 L CA -0.604 54.371 54.840 0.224 0.000 0.807 886 L CB 1.570 43.737 42.059 0.181 0.000 1.209 886 L HN 0.667 nan 8.230 nan 0.000 0.423 887 T N 0.342 115.012 114.554 0.193 0.000 2.916 887 T HA 0.667 5.017 4.350 0.000 0.000 0.292 887 T C -0.839 173.947 174.700 0.144 0.000 1.064 887 T CA -0.839 61.361 62.100 0.168 0.000 1.011 887 T CB 2.668 71.600 68.868 0.106 0.000 1.152 887 T HN 0.604 nan 8.240 nan 0.000 0.510 888 Q N -0.089 119.789 119.800 0.130 0.000 2.403 888 Q HA 0.588 4.928 4.340 0.000 0.000 0.267 888 Q C -1.953 174.101 176.000 0.090 0.000 0.991 888 Q CA -0.903 54.964 55.803 0.106 0.000 0.906 888 Q CB 2.008 30.819 28.738 0.122 0.000 1.422 888 Q HN 1.179 nan 8.270 nan 0.000 0.400 889 A N 3.414 126.278 122.820 0.073 0.000 2.306 889 A HA 0.785 5.105 4.320 0.000 0.000 0.314 889 A C -1.306 176.332 177.584 0.091 0.000 1.164 889 A CA -0.346 51.733 52.037 0.070 0.000 0.822 889 A CB 0.546 19.576 19.000 0.050 0.000 1.130 889 A HN 0.567 nan 8.150 nan 0.000 0.496 890 L N 1.786 123.080 121.223 0.118 0.000 2.370 890 L HA 0.411 4.751 4.340 0.000 0.000 0.266 890 L C -0.253 176.719 176.870 0.170 0.000 1.002 890 L CA -0.591 54.359 54.840 0.184 0.000 0.818 890 L CB 1.988 44.211 42.059 0.273 0.000 1.325 890 L HN 0.605 nan 8.230 nan 0.000 0.418 891 N N 1.028 119.828 118.700 0.168 0.000 2.420 891 N HA 0.300 5.040 4.740 0.000 0.000 0.249 891 N C -0.252 175.205 175.510 -0.089 0.000 1.033 891 N CA -0.146 52.930 53.050 0.042 0.000 0.944 891 N CB 1.502 39.995 38.487 0.009 0.000 1.113 891 N HN 0.764 nan 8.380 nan 0.000 0.502 892 T N -1.339 113.134 114.554 -0.136 0.000 2.810 892 T HA 0.189 4.539 4.350 0.000 0.000 0.277 892 T C 1.319 175.826 174.700 -0.321 0.000 0.973 892 T CA -0.546 61.358 62.100 -0.327 0.000 0.949 892 T CB 1.511 70.304 68.868 -0.126 0.000 1.075 892 T HN 0.393 nan 8.240 nan 0.000 0.537 893 K N -0.152 120.051 120.400 -0.328 0.000 2.280 893 K HA -0.128 4.192 4.320 0.000 0.000 0.202 893 K C 1.117 177.640 176.600 -0.129 0.000 1.047 893 K CA 1.404 57.563 56.287 -0.213 0.000 0.942 893 K CB -0.257 32.145 32.500 -0.162 0.000 0.739 893 K HN 0.550 nan 8.250 nan 0.000 0.457 894 D N -0.277 120.058 120.400 -0.107 0.000 2.363 894 D HA -0.020 4.620 4.640 0.000 0.000 0.220 894 D C 0.950 177.214 176.300 -0.060 0.000 0.994 894 D CA 1.141 55.100 54.000 -0.068 0.000 0.890 894 D CB 0.315 41.085 40.800 -0.050 0.000 0.906 894 D HN 0.517 nan 8.370 nan 0.000 0.530 895 G N 0.639 109.394 108.800 -0.074 0.000 2.143 895 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 895 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 895 G C 0.351 175.228 174.900 -0.039 0.000 0.991 895 G CA 0.348 45.415 45.100 -0.056 0.000 0.689 895 G HN 0.642 nan 8.290 nan 0.000 0.522 896 A N -1.155 121.643 122.820 -0.037 0.000 2.313 896 A HA 0.902 5.222 4.320 0.000 0.000 0.323 896 A C 0.031 177.612 177.584 -0.005 0.000 1.133 896 A CA -0.293 51.733 52.037 -0.018 0.000 0.847 896 A CB 1.947 20.938 19.000 -0.015 0.000 1.308 896 A HN 1.093 nan 8.150 nan 0.000 0.475 897 V N 1.644 121.563 119.914 0.008 0.000 2.439 897 V HA 0.452 4.572 4.120 0.000 0.000 0.282 897 V C 0.039 176.155 176.094 0.037 0.000 1.039 897 V CA -0.064 62.252 62.300 0.026 0.000 0.913 897 V CB 1.163 33.000 31.823 0.022 0.000 0.983 897 V HN 0.882 nan 8.190 nan 0.000 0.460 898 M N 5.890 125.529 119.600 0.064 0.000 2.243 898 M HA 0.614 5.094 4.480 0.000 0.000 0.324 898 M C -1.534 174.809 176.300 0.072 0.000 1.031 898 M CA -0.465 54.877 55.300 0.069 0.000 0.949 898 M CB 1.751 34.409 32.600 0.098 0.000 1.615 898 M HN 0.418 nan 8.290 nan 0.000 0.430 899 V N 6.196 126.139 119.914 0.049 0.000 2.427 899 V HA 0.482 4.602 4.120 0.000 0.000 0.286 899 V C -0.116 175.996 176.094 0.030 0.000 1.034 899 V CA -0.440 61.887 62.300 0.045 0.000 0.893 899 V CB 1.737 33.579 31.823 0.031 0.000 0.982 899 V HN 0.941 nan 8.190 nan 0.000 0.452 900 M N 3.266 122.887 119.600 0.036 0.000 2.436 900 M HA 0.513 4.993 4.480 0.000 0.000 0.331 900 M C -0.286 175.982 176.300 -0.053 0.000 1.135 900 M CA -0.109 55.172 55.300 -0.031 0.000 0.987 900 M CB 2.108 34.702 32.600 -0.010 0.000 1.687 900 M HN 0.653 nan 8.290 nan 0.000 0.445 901 S N 1.790 117.366 115.700 -0.207 0.000 2.526 901 S HA 0.671 5.141 4.470 0.000 0.000 0.293 901 S C -1.875 172.500 174.600 -0.375 0.000 1.092 901 S CA -0.485 57.634 58.200 -0.135 0.000 0.980 901 S CB 0.842 64.015 63.200 -0.044 0.000 1.048 901 S HN 0.534 nan 8.310 nan 0.000 0.483 902 Y N 2.021 122.361 120.300 0.068 0.000 2.526 902 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 902 Y C 0.896 176.846 175.900 0.084 0.000 0.995 902 Y CA -0.722 57.424 58.100 0.076 0.000 1.304 902 Y CB 1.794 40.296 38.460 0.070 0.000 1.096 902 Y HN 0.820 nan 8.280 nan 0.000 0.499 903 G N 1.530 110.430 108.800 0.166 0.000 4.543 903 G HA2 0.018 3.978 3.960 0.000 0.000 0.286 903 G HA3 0.018 3.978 3.960 0.000 0.000 0.286 903 G C 0.136 175.107 174.900 0.119 0.000 1.112 903 G CA -0.452 44.732 45.100 0.140 0.000 0.870 903 G HN 0.567 nan 8.290 nan 0.000 0.540 904 N N -0.902 117.879 118.700 0.136 0.000 2.200 904 N HA 0.206 4.946 4.740 0.000 0.000 0.224 904 N C -0.109 175.463 175.510 0.103 0.000 1.179 904 N CA -0.359 52.759 53.050 0.113 0.000 0.877 904 N CB 1.017 39.574 38.487 0.116 0.000 1.072 904 N HN 0.033 nan 8.380 nan 0.000 0.519 905 S N -0.598 115.167 115.700 0.107 0.000 2.543 905 S HA 0.289 4.759 4.470 0.000 0.000 0.273 905 S C -0.573 174.067 174.600 0.067 0.000 1.152 905 S CA -0.559 57.691 58.200 0.083 0.000 0.910 905 S CB 1.173 64.430 63.200 0.095 0.000 1.105 905 S HN 0.180 nan 8.310 nan 0.000 0.465 906 E N 1.438 121.663 120.200 0.041 0.000 2.474 906 E HA 0.130 4.480 4.350 0.000 0.000 0.195 906 E C -0.037 176.572 176.600 0.014 0.000 1.039 906 E CA 0.082 56.495 56.400 0.021 0.000 0.881 906 E CB 0.420 30.124 29.700 0.006 0.000 0.970 906 E HN 0.513 nan 8.360 nan 0.000 0.486 907 E N 0.636 120.849 120.200 0.022 0.000 2.602 907 E HA 0.028 4.378 4.350 0.000 0.000 0.255 907 E C 0.656 177.267 176.600 0.018 0.000 1.268 907 E CA -0.029 56.379 56.400 0.013 0.000 1.007 907 E CB 0.515 30.222 29.700 0.011 0.000 1.208 907 E HN -0.039 nan 8.360 nan 0.000 0.584 908 D N -0.492 119.914 120.400 0.009 0.000 2.312 908 D HA -0.059 4.581 4.640 0.000 0.000 0.211 908 D C 0.042 176.358 176.300 0.026 0.000 0.964 908 D CA 0.698 54.704 54.000 0.009 0.000 0.877 908 D CB 0.267 41.066 40.800 -0.003 0.000 0.924 908 D HN 0.029 nan 8.370 nan 0.000 0.515 909 S N 0.745 116.472 115.700 0.045 0.000 2.552 909 S HA 0.152 4.622 4.470 0.000 0.000 0.314 909 S C -0.322 174.386 174.600 0.180 0.000 1.099 909 S CA -0.814 57.447 58.200 0.101 0.000 1.070 909 S CB 1.414 64.638 63.200 0.041 0.000 0.998 909 S HN -0.154 nan 8.310 nan 0.000 0.474 910 Q N 2.945 122.895 119.800 0.249 0.000 2.373 910 Q HA 0.286 4.626 4.340 0.000 0.000 0.255 910 Q C 0.152 176.388 176.000 0.395 0.000 0.980 910 Q CA 0.315 56.292 55.803 0.291 0.000 0.882 910 Q CB 0.544 29.470 28.738 0.313 0.000 1.249 910 Q HN 0.690 nan 8.270 nan 0.000 0.438 911 E N 0.990 121.349 120.200 0.264 0.000 2.227 911 E HA 0.257 4.607 4.350 0.000 0.000 0.268 911 E C -0.376 176.249 176.600 0.043 0.000 0.990 911 E CA -0.582 55.904 56.400 0.143 0.000 0.856 911 E CB 0.939 30.683 29.700 0.074 0.000 1.159 911 E HN 0.506 nan 8.360 nan 0.000 0.401 912 H N 0.303 119.202 119.070 -0.285 0.000 2.822 912 H HA 0.113 4.669 4.556 0.000 0.000 0.373 912 H C 0.289 175.564 175.328 -0.089 0.000 1.223 912 H CA 0.010 55.823 56.048 -0.391 0.000 1.436 912 H CB 0.766 30.253 29.762 -0.459 0.000 1.439 912 H HN 0.460 nan 8.280 nan 0.000 0.618 913 T N -1.834 112.810 114.554 0.149 0.000 2.906 913 T HA 0.357 4.707 4.350 0.000 0.000 0.295 913 T C 1.037 175.885 174.700 0.247 0.000 1.075 913 T CA -0.598 61.605 62.100 0.171 0.000 1.005 913 T CB 1.684 70.644 68.868 0.153 0.000 1.136 913 T HN 0.628 nan 8.240 nan 0.000 0.498 914 G N 0.317 109.259 108.800 0.237 0.000 2.985 914 G HA2 0.211 4.171 3.960 0.000 0.000 0.209 914 G HA3 0.211 4.171 3.960 0.000 0.000 0.209 914 G C 0.606 175.644 174.900 0.230 0.000 1.165 914 G CA 0.012 45.285 45.100 0.289 0.000 0.776 914 G HN 0.909 nan 8.290 nan 0.000 0.541 915 S N 0.725 116.561 115.700 0.226 0.000 2.552 915 S HA 0.135 4.605 4.470 0.000 0.000 0.289 915 S C 0.972 175.722 174.600 0.250 0.000 1.304 915 S CA -0.441 57.866 58.200 0.180 0.000 1.063 915 S CB 0.327 63.622 63.200 0.159 0.000 0.848 915 S HN 0.629 nan 8.310 nan 0.000 0.499 916 Q N 4.572 124.462 119.800 0.149 0.000 2.474 916 Q HA 0.448 4.788 4.340 0.000 0.000 0.256 916 Q C -0.022 176.138 176.000 0.266 0.000 1.048 916 Q CA -0.369 55.549 55.803 0.191 0.000 0.922 916 Q CB 0.321 29.140 28.738 0.136 0.000 1.288 916 Q HN 0.670 nan 8.270 nan 0.000 0.484 917 L N -1.917 119.502 121.223 0.326 0.000 2.502 917 L HA 0.609 4.949 4.340 0.000 0.000 0.253 917 L C -0.758 176.182 176.870 0.115 0.000 1.070 917 L CA -1.310 53.657 54.840 0.210 0.000 0.871 917 L CB 1.804 43.980 42.059 0.196 0.000 1.487 917 L HN 0.883 nan 8.230 nan 0.000 0.408 918 R N 1.116 121.633 120.500 0.029 0.000 2.570 918 R HA 0.506 4.846 4.340 0.000 0.000 0.277 918 R C -1.086 175.105 176.300 -0.183 0.000 1.039 918 R CA -0.010 56.063 56.100 -0.046 0.000 1.065 918 R CB 0.580 30.865 30.300 -0.025 0.000 0.964 918 R HN 0.751 nan 8.270 nan 0.000 0.428 919 I N 3.035 123.476 120.570 -0.215 0.000 2.533 919 I HA 0.544 4.714 4.170 0.000 0.000 0.290 919 I C -1.501 174.525 176.117 -0.152 0.000 1.056 919 I CA -0.407 60.705 61.300 -0.313 0.000 1.057 919 I CB 1.924 39.610 38.000 -0.523 0.000 1.240 919 I HN 0.804 nan 8.210 nan 0.000 0.423 920 A N 5.722 128.468 122.820 -0.123 0.000 2.435 920 A HA 1.001 5.321 4.320 0.000 0.000 0.304 920 A C -1.294 176.270 177.584 -0.032 0.000 1.064 920 A CA -0.202 51.804 52.037 -0.051 0.000 0.727 920 A CB 1.765 20.750 19.000 -0.025 0.000 1.284 920 A HN 1.076 nan 8.150 nan 0.000 0.415 921 A N 0.317 123.145 122.820 0.014 0.000 2.594 921 A HA 0.824 5.144 4.320 0.000 0.000 0.291 921 A C -1.690 175.965 177.584 0.118 0.000 1.105 921 A CA -0.435 51.629 52.037 0.045 0.000 0.694 921 A CB 1.226 20.236 19.000 0.017 0.000 1.291 921 A HN 1.938 nan 8.150 nan 0.000 0.410 922 Y N 0.096 120.392 120.300 -0.006 0.000 2.470 922 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 922 Y C 0.188 176.092 175.900 0.007 0.000 1.021 922 Y CA 0.622 58.723 58.100 0.002 0.000 1.025 922 Y CB 1.710 40.173 38.460 0.005 0.000 1.266 922 Y HN 2.343 nan 8.280 nan 0.000 0.448 923 G N 4.600 112.893 108.800 -0.845 0.000 2.498 923 G HA2 -0.069 3.891 3.960 0.000 0.000 0.651 923 G HA3 -0.069 3.891 3.960 0.000 0.000 0.651 923 G C -3.171 171.576 174.900 -0.255 0.000 1.284 923 G CA -0.851 43.911 45.100 -0.563 0.000 0.950 923 G HN 0.570 nan 8.290 nan 0.000 0.511 924 P HA 0.130 nan 4.420 nan 0.000 0.261 924 P C 0.321 177.692 177.300 0.118 0.000 1.183 924 P CA 1.256 64.342 63.100 -0.023 0.000 0.761 924 P CB -0.124 31.611 31.700 0.058 0.000 0.785 925 H N 1.067 120.095 119.070 -0.070 0.000 3.428 925 H HA -0.182 4.374 4.556 0.000 0.000 0.204 925 H C 1.247 176.552 175.328 -0.038 0.000 1.078 925 H CA 0.842 56.864 56.048 -0.043 0.000 1.183 925 H CB -1.843 27.901 29.762 -0.029 0.000 1.132 925 H HN 0.600 nan 8.280 nan 0.000 0.323 926 A N 0.916 123.742 122.820 0.010 0.000 2.125 926 A HA 0.177 4.497 4.320 0.000 0.000 0.219 926 A C 2.480 180.064 177.584 0.001 0.000 1.156 926 A CA 1.568 53.604 52.037 -0.002 0.000 0.671 926 A CB -0.419 18.552 19.000 -0.048 0.000 0.794 926 A HN 0.550 nan 8.150 nan 0.000 0.459 927 A N 0.298 123.109 122.820 -0.015 0.000 2.067 927 A HA -0.130 4.190 4.320 0.000 0.000 0.219 927 A C 1.620 179.215 177.584 0.019 0.000 1.158 927 A CA 1.222 53.253 52.037 -0.009 0.000 0.661 927 A CB -0.499 18.481 19.000 -0.034 0.000 0.801 927 A HN 0.561 nan 8.150 nan 0.000 0.452 928 N N -0.223 118.502 118.700 0.043 0.000 2.571 928 N HA -0.008 4.732 4.740 0.000 0.000 0.189 928 N C 0.913 176.466 175.510 0.072 0.000 1.154 928 N CA 0.603 53.694 53.050 0.068 0.000 0.907 928 N CB 0.497 39.046 38.487 0.103 0.000 0.977 928 N HN 0.307 nan 8.380 nan 0.000 0.449 929 V N 0.233 120.177 119.914 0.049 0.000 3.661 929 V HA 0.082 4.202 4.120 0.000 0.000 0.271 929 V C 0.649 176.762 176.094 0.033 0.000 1.315 929 V CA 0.222 62.545 62.300 0.039 0.000 1.072 929 V CB 0.825 32.653 31.823 0.008 0.000 0.830 929 V HN -0.124 nan 8.190 nan 0.000 0.443 930 V N 1.049 120.983 119.914 0.033 0.000 2.775 930 V HA 0.701 4.821 4.120 0.000 0.000 0.299 930 V C 0.980 177.099 176.094 0.043 0.000 1.062 930 V CA 0.693 63.011 62.300 0.031 0.000 1.063 930 V CB 0.279 32.115 31.823 0.021 0.000 0.994 930 V HN 0.614 nan 8.190 nan 0.000 0.483 931 G N 3.015 111.840 108.800 0.043 0.000 2.632 931 G HA2 -0.115 3.845 3.960 0.000 0.000 0.224 931 G HA3 -0.115 3.845 3.960 0.000 0.000 0.224 931 G C -0.872 174.070 174.900 0.070 0.000 1.341 931 G CA -0.047 45.083 45.100 0.050 0.000 0.880 931 G HN 1.148 nan 8.290 nan 0.000 0.566 932 L N 1.636 122.904 121.223 0.075 0.000 2.276 932 L HA 0.744 5.084 4.340 0.000 0.000 0.286 932 L C 1.105 178.044 176.870 0.115 0.000 1.061 932 L CA 1.087 55.986 54.840 0.099 0.000 0.807 932 L CB 1.060 43.170 42.059 0.085 0.000 1.177 932 L HN 1.519 nan 8.230 nan 0.000 0.429 933 T N 0.300 114.951 114.554 0.161 0.000 2.716 933 T HA 0.601 4.951 4.350 0.000 0.000 0.286 933 T C -0.970 173.842 174.700 0.187 0.000 1.052 933 T CA -0.824 61.379 62.100 0.171 0.000 1.024 933 T CB 1.413 70.399 68.868 0.196 0.000 1.349 933 T HN 0.552 nan 8.240 nan 0.000 0.525 934 D N -1.212 119.278 120.400 0.149 0.000 2.350 934 D HA 0.318 4.958 4.640 0.000 0.000 0.238 934 D C 1.135 177.434 176.300 -0.001 0.000 0.989 934 D CA -0.656 53.366 54.000 0.036 0.000 0.921 934 D CB 2.212 43.021 40.800 0.014 0.000 1.297 934 D HN 0.678 nan 8.370 nan 0.000 0.490 935 Q N 0.323 119.939 119.800 -0.307 0.000 2.181 935 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 935 Q C 1.477 177.534 176.000 0.094 0.000 0.980 935 Q CA 2.193 57.805 55.803 -0.319 0.000 0.862 935 Q CB -0.026 28.457 28.738 -0.424 0.000 0.905 935 Q HN 0.728 nan 8.270 nan 0.000 0.429 936 T N -2.081 112.507 114.554 0.058 0.000 2.915 936 T HA -0.121 4.229 4.350 0.000 0.000 0.269 936 T C 1.284 176.205 174.700 0.368 0.000 1.071 936 T CA 1.143 63.348 62.100 0.174 0.000 1.132 936 T CB -0.221 68.709 68.868 0.104 0.000 0.878 936 T HN 0.231 nan 8.240 nan 0.000 0.479 937 D N 1.049 121.630 120.400 0.302 0.000 2.178 937 D HA -0.044 4.596 4.640 0.000 0.000 0.201 937 D C 1.976 178.486 176.300 0.350 0.000 0.980 937 D CA 0.656 54.860 54.000 0.340 0.000 0.842 937 D CB -0.229 40.707 40.800 0.227 0.000 0.948 937 D HN 0.283 nan 8.370 nan 0.000 0.472 938 L N 0.510 121.935 121.223 0.336 0.000 2.042 938 L HA -0.164 4.176 4.340 0.000 0.000 0.210 938 L C 2.069 179.088 176.870 0.248 0.000 1.076 938 L CA 1.378 56.393 54.840 0.292 0.000 0.749 938 L CB -0.945 41.328 42.059 0.357 0.000 0.893 938 L HN -0.043 nan 8.230 nan 0.000 0.432 939 F N -0.827 119.203 119.950 0.133 0.000 2.095 939 F HA -0.291 4.236 4.527 0.000 0.000 0.298 939 F C 2.072 177.770 175.800 -0.170 0.000 1.104 939 F CA 1.798 59.769 58.000 -0.049 0.000 1.232 939 F CB -0.593 38.281 39.000 -0.211 0.000 0.987 939 F HN 0.160 nan 8.300 nan 0.000 0.475 940 Y N 0.257 120.589 120.300 0.054 0.000 2.293 940 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 940 Y C 2.676 178.510 175.900 -0.110 0.000 1.137 940 Y CA 1.739 59.795 58.100 -0.074 0.000 1.202 940 Y CB -1.257 37.262 38.460 0.098 0.000 0.990 940 Y HN 0.007 nan 8.280 nan 0.000 0.537 941 T N 0.117 114.727 114.554 0.094 0.000 2.746 941 T HA -0.213 4.138 4.350 0.000 0.000 0.267 941 T C 1.919 176.578 174.700 -0.069 0.000 1.039 941 T CA 1.696 63.826 62.100 0.049 0.000 1.142 941 T CB -0.300 68.626 68.868 0.097 0.000 0.866 941 T HN 0.298 nan 8.240 nan 0.000 0.444 942 M N 0.553 120.086 119.600 -0.112 0.000 2.156 942 M HA -0.021 4.459 4.480 0.000 0.000 0.264 942 M C 2.449 178.592 176.300 -0.261 0.000 1.067 942 M CA 1.368 56.580 55.300 -0.147 0.000 1.131 942 M CB -0.364 32.185 32.600 -0.085 0.000 1.368 942 M HN 0.099 nan 8.290 nan 0.000 0.416 943 K N 0.818 120.966 120.400 -0.421 0.000 2.063 943 K HA -0.165 4.155 4.320 0.000 0.000 0.208 943 K C 1.927 178.378 176.600 -0.248 0.000 1.048 943 K CA 1.659 57.689 56.287 -0.429 0.000 0.928 943 K CB -0.057 32.051 32.500 -0.653 0.000 0.713 943 K HN 0.286 nan 8.250 nan 0.000 0.442 944 A N 0.795 123.494 122.820 -0.200 0.000 1.897 944 A HA 0.019 4.339 4.320 0.000 0.000 0.215 944 A C 2.295 179.676 177.584 -0.339 0.000 1.181 944 A CA 1.471 53.408 52.037 -0.167 0.000 0.620 944 A CB -0.660 18.299 19.000 -0.067 0.000 0.821 944 A HN 0.458 nan 8.150 nan 0.000 0.443 945 A N -0.736 121.777 122.820 -0.511 0.000 1.940 945 A HA -0.037 4.283 4.320 0.000 0.000 0.219 945 A C 1.891 179.257 177.584 -0.365 0.000 1.176 945 A CA 1.724 53.287 52.037 -0.790 0.000 0.631 945 A CB -0.408 18.298 19.000 -0.489 0.000 0.814 945 A HN 0.390 nan 8.150 nan 0.000 0.446 946 L N -1.375 119.711 121.223 -0.229 0.000 2.418 946 L HA 0.220 4.560 4.340 0.000 0.000 0.218 946 L C 1.746 178.552 176.870 -0.106 0.000 1.125 946 L CA 1.186 55.946 54.840 -0.134 0.000 0.835 946 L CB -0.896 41.098 42.059 -0.108 0.000 0.953 946 L HN 0.693 nan 8.230 nan 0.000 0.454 947 G N -0.770 107.957 108.800 -0.121 0.000 2.176 947 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 947 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 947 G C 0.844 175.707 174.900 -0.061 0.000 1.024 947 G CA 0.456 45.513 45.100 -0.073 0.000 0.755 947 G HN 0.252 nan 8.290 nan 0.000 0.507 948 L N -0.144 121.026 121.223 -0.089 0.000 2.395 948 L HA 0.271 4.611 4.340 0.000 0.000 0.218 948 L C 2.069 178.906 176.870 -0.054 0.000 1.130 948 L CA 1.207 56.000 54.840 -0.077 0.000 0.826 948 L CB -0.404 41.582 42.059 -0.122 0.000 0.941 948 L HN 0.422 nan 8.230 nan 0.000 0.451 949 K N 0.000 120.369 120.400 -0.051 0.000 2.780 949 K HA 0.000 4.320 4.320 0.000 0.000 0.191 949 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 949 K CB 0.000 32.506 32.500 0.010 0.000 1.064 949 K HN 0.000 nan 8.250 nan 0.000 0.543