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 3mwe_1_B DATA FIRST_RESID 487 DATA SEQUENCE GKSTTLFSRH TKAIVWGMQT RAVQGMLDFD YVCSRDEPSV AAMVYPFTGD DATA SEQUENCE HKQKFYWGHK EILIPVFKNM ADAMRKHPEV DVLINFASLR SAYDSTMETM DATA SEQUENCE NYAQIRTIAI IAEGIPEALT RKLIKKADQK GVTIIGPATV GGIKPGCFKI DATA SEQUENCE GNTGGMLDNI LASKLYRPGS VAYVSRSGGM SNELNNIISR TTDGVYEGVA DATA SEQUENCE IGGDRYPGST FMDHVLRYQD TPGVKMIVVL GEIGGTEEYK ICRGIKEGRL DATA SEQUENCE TKPIVCWCIG TCATMXXXXX XXXXXXXXXX QASETAVAKN QALKEAGVFV DATA SEQUENCE PRSFDELGEI IQSVYEDLVA NGVIVPAQEV PPPTV 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 487 G HA2 0.000 nan 3.960 nan 0.000 0.244 487 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 487 G C 0.000 174.873 174.900 -0.045 0.000 0.946 487 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 488 K N 1.163 121.530 120.400 -0.054 0.000 2.322 488 K HA 0.400 4.719 4.320 -0.002 0.000 0.283 488 K C 0.852 177.409 176.600 -0.073 0.000 1.042 488 K CA -0.223 56.022 56.287 -0.070 0.000 0.958 488 K CB 1.387 33.835 32.500 -0.086 0.000 0.984 488 K HN 0.716 nan 8.250 nan 0.000 0.473 489 S N 1.266 116.918 115.700 -0.081 0.000 2.592 489 S HA 0.107 4.576 4.470 -0.002 0.000 0.271 489 S C 1.093 175.643 174.600 -0.083 0.000 1.326 489 S CA -0.554 57.601 58.200 -0.076 0.000 1.024 489 S CB 1.207 64.360 63.200 -0.079 0.000 0.921 489 S HN 0.506 nan 8.310 nan 0.000 0.527 490 T N 1.519 116.039 114.554 -0.056 0.000 2.851 490 T HA 0.044 4.393 4.350 -0.002 0.000 0.262 490 T C 0.570 175.257 174.700 -0.022 0.000 1.043 490 T CA 1.110 63.186 62.100 -0.039 0.000 1.140 490 T CB -0.242 68.619 68.868 -0.013 0.000 0.872 490 T HN 0.727 nan 8.240 nan 0.000 0.446 491 T N 2.039 116.579 114.554 -0.024 0.000 2.767 491 T HA 0.499 4.848 4.350 -0.002 0.000 0.284 491 T C 0.912 175.538 174.700 -0.124 0.000 0.973 491 T CA -0.351 61.740 62.100 -0.015 0.000 0.996 491 T CB 1.363 70.249 68.868 0.031 0.000 0.927 491 T HN 0.067 nan 8.240 nan 0.000 0.456 492 L N 1.731 122.800 121.223 -0.257 0.000 2.388 492 L HA 0.396 4.735 4.340 -0.002 0.000 0.209 492 L C -0.361 176.068 176.870 -0.734 0.000 1.061 492 L CA 0.622 55.078 54.840 -0.640 0.000 0.834 492 L CB 0.198 41.598 42.059 -1.099 0.000 1.029 492 L HN 0.480 nan 8.230 nan 0.000 0.473 493 F N -0.665 119.292 119.950 0.011 0.000 2.603 493 F HA 0.579 5.105 4.527 -0.002 0.000 0.317 493 F C 0.184 175.997 175.800 0.021 0.000 1.066 493 F CA -1.078 56.894 58.000 -0.046 0.000 0.941 493 F CB 1.838 40.850 39.000 0.020 0.000 1.291 493 F HN -0.181 nan 8.300 nan 0.000 0.472 494 S N -0.145 115.685 115.700 0.216 0.000 2.672 494 S HA 0.484 4.952 4.470 -0.002 0.000 0.271 494 S C 0.228 174.914 174.600 0.142 0.000 1.171 494 S CA -1.133 57.172 58.200 0.175 0.000 0.817 494 S CB 1.783 65.085 63.200 0.171 0.000 1.150 494 S HN 0.621 nan 8.310 nan 0.000 0.478 495 R N -0.266 120.287 120.500 0.088 0.000 2.211 495 R HA -0.100 4.239 4.340 -0.002 0.000 0.240 495 R C 0.714 176.859 176.300 -0.259 0.000 1.144 495 R CA 1.878 57.928 56.100 -0.082 0.000 0.992 495 R CB -0.551 29.635 30.300 -0.189 0.000 0.869 495 R HN 0.684 nan 8.270 nan 0.000 0.462 496 H N -1.596 117.514 119.070 0.066 0.000 2.652 496 H HA 0.161 4.716 4.556 -0.002 0.000 0.274 496 H C -0.011 175.330 175.328 0.022 0.000 1.021 496 H CA -0.158 55.915 56.048 0.042 0.000 1.187 496 H CB 0.669 30.449 29.762 0.030 0.000 1.505 496 H HN -0.083 nan 8.280 nan 0.000 0.530 497 T N 2.819 117.421 114.554 0.081 0.000 2.891 497 T HA -0.005 4.344 4.350 -0.002 0.000 0.296 497 T C 0.304 174.992 174.700 -0.021 0.000 1.025 497 T CA 0.446 62.528 62.100 -0.030 0.000 1.149 497 T CB 0.338 69.063 68.868 -0.238 0.000 1.007 497 T HN 0.119 nan 8.240 nan 0.000 0.528 498 K N 1.800 122.186 120.400 -0.024 0.000 2.270 498 K HA 0.755 5.074 4.320 -0.002 0.000 0.255 498 K C -0.479 176.115 176.600 -0.009 0.000 0.936 498 K CA -0.680 55.608 56.287 0.002 0.000 0.809 498 K CB 2.410 34.921 32.500 0.017 0.000 1.131 498 K HN 0.650 nan 8.250 nan 0.000 0.427 499 A N 3.292 126.138 122.820 0.042 0.000 2.469 499 A HA 0.746 5.065 4.320 -0.002 0.000 0.299 499 A C -0.703 176.918 177.584 0.061 0.000 1.098 499 A CA -0.797 51.285 52.037 0.075 0.000 0.737 499 A CB 0.963 20.088 19.000 0.209 0.000 1.312 499 A HN 0.662 nan 8.150 nan 0.000 0.414 500 I N 1.276 121.888 120.570 0.071 0.000 2.392 500 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 500 I C -0.730 175.476 176.117 0.149 0.000 0.985 500 I CA -0.786 60.555 61.300 0.069 0.000 1.221 500 I CB 1.833 39.861 38.000 0.046 0.000 1.366 500 I HN 0.285 nan 8.210 nan 0.000 0.467 501 V N 5.752 125.759 119.914 0.155 0.000 2.370 501 V HA 0.195 4.314 4.120 -0.002 0.000 0.283 501 V C -0.810 175.463 176.094 0.297 0.000 1.023 501 V CA -0.552 61.898 62.300 0.250 0.000 0.857 501 V CB 1.411 33.358 31.823 0.207 0.000 0.985 501 V HN 0.674 nan 8.190 nan 0.000 0.443 502 W N 5.462 126.881 121.300 0.198 0.000 2.335 502 W HA 0.653 5.311 4.660 -0.002 0.000 0.307 502 W C 0.514 177.180 176.519 0.244 0.000 1.117 502 W CA 0.924 58.392 57.345 0.207 0.000 1.228 502 W CB 1.056 30.624 29.460 0.181 0.000 1.240 502 W HN 0.987 nan 8.180 nan 0.000 0.468 503 G N 4.691 113.612 108.800 0.201 0.000 2.392 503 G HA2 0.020 3.979 3.960 -0.002 0.000 0.677 503 G HA3 0.020 3.979 3.960 -0.002 0.000 0.677 503 G C -1.733 172.957 174.900 -0.350 0.000 1.334 503 G CA -1.120 44.010 45.100 0.050 0.000 0.961 503 G HN 0.479 nan 8.290 nan 0.000 0.616 504 M N 1.870 121.115 119.600 -0.591 0.000 2.365 504 M HA 0.533 5.012 4.480 -0.002 0.000 0.350 504 M C -0.065 176.057 176.300 -0.297 0.000 1.274 504 M CA -0.625 54.373 55.300 -0.503 0.000 1.252 504 M CB 0.310 32.528 32.600 -0.636 0.000 1.297 504 M HN 0.375 nan 8.290 nan 0.000 0.438 505 Q N 2.943 122.593 119.800 -0.250 0.000 3.484 505 Q HA 0.226 4.565 4.340 -0.002 0.000 0.255 505 Q C 0.628 176.547 176.000 -0.135 0.000 0.909 505 Q CA 0.006 55.624 55.803 -0.309 0.000 0.774 505 Q CB 0.552 28.862 28.738 -0.712 0.000 1.431 505 Q HN 0.781 nan 8.270 nan 0.000 0.423 506 T N -2.200 112.341 114.554 -0.022 0.000 2.857 506 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 506 T C 1.723 176.530 174.700 0.178 0.000 1.048 506 T CA 0.878 63.081 62.100 0.172 0.000 1.139 506 T CB 0.244 69.132 68.868 0.033 0.000 0.874 506 T HN 0.362 nan 8.240 nan 0.000 0.455 507 R N 1.591 122.114 120.500 0.037 0.000 2.096 507 R HA 0.065 4.404 4.340 -0.002 0.000 0.235 507 R C 2.612 178.922 176.300 0.017 0.000 1.127 507 R CA 1.244 57.366 56.100 0.037 0.000 0.968 507 R CB -0.627 29.671 30.300 -0.004 0.000 0.861 507 R HN 0.435 nan 8.270 nan 0.000 0.440 508 A N 0.363 123.144 122.820 -0.065 0.000 1.873 508 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 508 A C 2.258 179.812 177.584 -0.050 0.000 1.186 508 A CA 1.542 53.528 52.037 -0.084 0.000 0.616 508 A CB -0.631 18.215 19.000 -0.257 0.000 0.823 508 A HN 0.210 nan 8.150 nan 0.000 0.442 509 V N -0.015 119.855 119.914 -0.073 0.000 2.287 509 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 509 V C 2.768 178.775 176.094 -0.144 0.000 1.053 509 V CA 2.420 64.612 62.300 -0.181 0.000 1.027 509 V CB -0.800 30.770 31.823 -0.421 0.000 0.646 509 V HN 0.693 nan 8.190 nan 0.000 0.447 510 Q N 0.805 120.642 119.800 0.062 0.000 2.135 510 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 510 Q C 2.152 178.222 176.000 0.117 0.000 0.981 510 Q CA 2.101 58.014 55.803 0.185 0.000 0.856 510 Q CB -0.950 27.979 28.738 0.318 0.000 0.902 510 Q HN 0.587 nan 8.270 nan 0.000 0.425 511 G N -0.114 108.730 108.800 0.073 0.000 2.418 511 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 511 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 511 G C 1.370 176.319 174.900 0.082 0.000 1.158 511 G CA 0.961 46.101 45.100 0.067 0.000 0.771 511 G HN 0.376 nan 8.290 nan 0.000 0.545 512 M N -0.415 119.197 119.600 0.020 0.000 2.086 512 M HA -0.010 4.469 4.480 -0.002 0.000 0.261 512 M C 2.435 178.841 176.300 0.178 0.000 1.067 512 M CA 0.967 56.276 55.300 0.015 0.000 1.116 512 M CB -0.334 32.202 32.600 -0.107 0.000 1.348 512 M HN 0.143 nan 8.290 nan 0.000 0.407 513 L N 0.406 121.718 121.223 0.148 0.000 2.017 513 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 513 L C 1.965 179.040 176.870 0.342 0.000 1.073 513 L CA 1.875 56.887 54.840 0.286 0.000 0.745 513 L CB -1.063 41.138 42.059 0.236 0.000 0.894 513 L HN 0.239 nan 8.230 nan 0.000 0.432 514 D N -1.163 119.375 120.400 0.230 0.000 2.133 514 D HA -0.270 4.369 4.640 -0.002 0.000 0.195 514 D C 2.093 178.520 176.300 0.212 0.000 0.997 514 D CA 1.287 55.391 54.000 0.173 0.000 0.840 514 D CB -0.327 40.547 40.800 0.123 0.000 0.947 514 D HN 0.322 nan 8.370 nan 0.000 0.452 515 F N 1.766 121.772 119.950 0.094 0.000 2.113 515 F HA -0.173 4.353 4.527 -0.002 0.000 0.297 515 F C 1.744 177.616 175.800 0.120 0.000 1.103 515 F CA 1.332 59.378 58.000 0.077 0.000 1.248 515 F CB -0.001 39.007 39.000 0.013 0.000 0.999 515 F HN -0.222 nan 8.300 nan 0.000 0.475 516 D N -0.423 120.114 120.400 0.229 0.000 2.133 516 D HA -0.271 4.368 4.640 -0.002 0.000 0.195 516 D C 1.960 178.368 176.300 0.179 0.000 0.997 516 D CA 1.768 55.909 54.000 0.234 0.000 0.840 516 D CB -0.845 40.260 40.800 0.508 0.000 0.947 516 D HN 0.455 nan 8.370 nan 0.000 0.452 517 Y N 1.622 121.912 120.300 -0.017 0.000 2.163 517 Y HA -0.212 4.337 4.550 -0.002 0.000 0.288 517 Y C 2.296 178.023 175.900 -0.288 0.000 1.136 517 Y CA 1.497 59.374 58.100 -0.371 0.000 1.147 517 Y CB -0.190 37.969 38.460 -0.501 0.000 0.987 517 Y HN -0.073 nan 8.280 nan 0.000 0.509 518 V N -3.265 116.556 119.914 -0.154 0.000 2.970 518 V HA -0.184 3.935 4.120 -0.002 0.000 0.260 518 V C 1.939 177.854 176.094 -0.297 0.000 1.100 518 V CA 1.459 63.606 62.300 -0.255 0.000 1.122 518 V CB -1.628 30.091 31.823 -0.174 0.000 0.721 518 V HN 0.518 nan 8.190 nan 0.000 0.483 519 C N 0.471 119.573 119.300 -0.331 0.000 2.562 519 C HA 0.277 4.736 4.460 -0.002 0.000 0.266 519 C C 1.750 176.623 174.990 -0.195 0.000 1.382 519 C CA 0.574 59.424 59.018 -0.280 0.000 1.742 519 C CB -1.667 25.801 27.740 -0.452 0.000 1.812 519 C HN 0.798 nan 8.230 nan 0.000 0.559 520 S N 0.323 115.870 115.700 -0.255 0.000 3.682 520 S HA -0.177 4.292 4.470 -0.002 0.000 0.354 520 S C 0.174 174.725 174.600 -0.082 0.000 1.034 520 S CA 0.410 58.476 58.200 -0.222 0.000 1.084 520 S CB -1.116 61.973 63.200 -0.185 0.000 0.903 520 S HN 0.744 nan 8.310 nan 0.000 0.470 521 R N 0.816 121.322 120.500 0.009 0.000 2.694 521 R HA 0.136 4.475 4.340 -0.002 0.000 0.268 521 R C 0.998 177.413 176.300 0.192 0.000 1.061 521 R CA -0.320 55.827 56.100 0.078 0.000 1.133 521 R CB 0.257 30.639 30.300 0.136 0.000 1.020 521 R HN 0.209 nan 8.270 nan 0.000 0.475 522 D N 1.379 121.828 120.400 0.081 0.000 2.224 522 D HA -0.062 4.577 4.640 -0.002 0.000 0.205 522 D C -0.086 176.307 176.300 0.154 0.000 0.965 522 D CA 1.544 55.624 54.000 0.134 0.000 0.852 522 D CB 0.398 41.247 40.800 0.082 0.000 0.947 522 D HN 0.487 nan 8.370 nan 0.000 0.494 523 E N -0.636 119.548 120.200 -0.027 0.000 2.413 523 E HA 0.348 4.697 4.350 -0.002 0.000 0.277 523 E C -2.704 173.504 176.600 -0.652 0.000 0.958 523 E CA -2.025 54.140 56.400 -0.392 0.000 0.779 523 E CB 2.642 32.215 29.700 -0.213 0.000 1.278 523 E HN -0.205 nan 8.360 nan 0.000 0.456 524 P HA -0.050 nan 4.420 nan 0.000 0.269 524 P C 0.315 177.484 177.300 -0.219 0.000 1.215 524 P CA 0.233 62.947 63.100 -0.644 0.000 0.780 524 P CB 0.576 31.931 31.700 -0.575 0.000 0.898 525 S N -0.330 115.352 115.700 -0.029 0.000 2.517 525 S HA 0.092 4.561 4.470 -0.002 0.000 0.214 525 S C 0.496 175.163 174.600 0.112 0.000 0.991 525 S CA 0.019 58.294 58.200 0.125 0.000 0.906 525 S CB -0.209 63.209 63.200 0.364 0.000 0.789 525 S HN 0.177 nan 8.310 nan 0.000 0.513 526 V N 2.338 122.250 119.914 -0.003 0.000 2.350 526 V HA 0.684 4.803 4.120 -0.002 0.000 0.276 526 V C 1.019 177.045 176.094 -0.114 0.000 1.028 526 V CA -0.000 62.272 62.300 -0.047 0.000 0.860 526 V CB 0.674 32.417 31.823 -0.133 0.000 0.990 526 V HN 0.450 nan 8.190 nan 0.000 0.453 527 A N 4.027 126.776 122.820 -0.118 0.000 2.095 527 A HA 0.798 5.117 4.320 -0.002 0.000 0.212 527 A C 0.937 178.321 177.584 -0.334 0.000 1.162 527 A CA 0.862 52.773 52.037 -0.210 0.000 0.753 527 A CB 0.207 19.079 19.000 -0.213 0.000 0.840 527 A HN 1.314 nan 8.150 nan 0.000 0.468 528 A N -1.754 120.937 122.820 -0.216 0.000 2.522 528 A HA 0.667 4.986 4.320 -0.002 0.000 0.291 528 A C -1.127 176.453 177.584 -0.006 0.000 1.039 528 A CA -0.544 51.428 52.037 -0.108 0.000 0.643 528 A CB 0.285 19.208 19.000 -0.129 0.000 1.310 528 A HN 0.165 nan 8.150 nan 0.000 0.436 529 M N 0.300 119.939 119.600 0.065 0.000 2.644 529 M HA 0.696 5.175 4.480 -0.002 0.000 0.304 529 M C -1.128 175.233 176.300 0.102 0.000 1.215 529 M CA -0.968 54.367 55.300 0.058 0.000 0.871 529 M CB 2.345 34.950 32.600 0.009 0.000 1.740 529 M HN 0.447 nan 8.290 nan 0.000 0.464 530 V N 1.300 121.225 119.914 0.018 0.000 2.789 530 V HA 0.603 4.722 4.120 -0.002 0.000 0.311 530 V C -1.864 174.035 176.094 -0.325 0.000 1.073 530 V CA -0.590 61.657 62.300 -0.088 0.000 0.921 530 V CB 2.234 33.992 31.823 -0.108 0.000 1.009 530 V HN 0.752 nan 8.190 nan 0.000 0.426 531 Y N 6.845 126.873 120.300 -0.454 0.000 2.252 531 Y HA 0.383 4.932 4.550 -0.002 0.000 0.318 531 Y C -2.441 173.320 175.900 -0.232 0.000 1.220 531 Y CA -1.785 56.023 58.100 -0.487 0.000 1.207 531 Y CB 2.578 40.912 38.460 -0.210 0.000 1.244 531 Y HN 0.467 nan 8.280 nan 0.000 0.404 532 P HA -0.019 nan 4.420 nan 0.000 0.233 532 P C 1.016 178.012 177.300 -0.506 0.000 1.167 532 P CA 1.009 63.877 63.100 -0.387 0.000 0.770 532 P CB 0.064 31.551 31.700 -0.355 0.000 0.837 533 F N 0.908 120.439 119.950 -0.698 0.000 2.802 533 F HA 0.047 4.573 4.527 -0.002 0.000 0.300 533 F C 1.390 176.999 175.800 -0.318 0.000 1.168 533 F CA 0.701 58.370 58.000 -0.551 0.000 1.433 533 F CB -0.443 38.080 39.000 -0.795 0.000 1.115 533 F HN -0.038 nan 8.300 nan 0.000 0.582 534 T N -3.226 111.272 114.554 -0.093 0.000 2.864 534 T HA 0.703 5.051 4.350 -0.002 0.000 0.299 534 T C 0.121 174.843 174.700 0.037 0.000 1.166 534 T CA -0.753 61.361 62.100 0.024 0.000 1.007 534 T CB 1.328 70.269 68.868 0.122 0.000 1.219 534 T HN -0.011 nan 8.240 nan 0.000 0.506 535 G N -0.002 108.821 108.800 0.038 0.000 2.562 535 G HA2 0.505 4.464 3.960 -0.002 0.000 0.275 535 G HA3 0.505 4.464 3.960 -0.002 0.000 0.275 535 G C -0.581 174.404 174.900 0.141 0.000 1.196 535 G CA -0.629 44.503 45.100 0.054 0.000 0.908 535 G HN 0.770 nan 8.290 nan 0.000 0.524 536 D N 0.460 120.912 120.400 0.086 0.000 2.406 536 D HA 0.300 4.939 4.640 -0.002 0.000 0.234 536 D C 0.844 177.225 176.300 0.136 0.000 1.196 536 D CA 1.220 55.237 54.000 0.028 0.000 0.881 536 D CB 0.376 41.148 40.800 -0.048 0.000 1.205 536 D HN 0.666 nan 8.370 nan 0.000 0.453 537 H N -2.374 116.597 119.070 -0.165 0.000 2.829 537 H HA 0.310 4.865 4.556 -0.002 0.000 0.261 537 H C -1.254 173.979 175.328 -0.158 0.000 1.464 537 H CA -0.866 55.105 56.048 -0.128 0.000 1.132 537 H CB 0.425 30.141 29.762 -0.076 0.000 1.800 537 H HN 0.262 nan 8.280 nan 0.000 0.548 538 K N 0.006 120.327 120.400 -0.132 0.000 2.350 538 K HA 0.507 4.826 4.320 -0.002 0.000 0.241 538 K C -0.887 175.657 176.600 -0.093 0.000 0.994 538 K CA -0.935 55.243 56.287 -0.182 0.000 0.839 538 K CB 2.519 34.962 32.500 -0.094 0.000 1.244 538 K HN 0.491 nan 8.250 nan 0.000 0.443 539 Q N 1.226 120.968 119.800 -0.096 0.000 2.397 539 Q HA 0.261 4.600 4.340 -0.002 0.000 0.275 539 Q C -1.772 174.103 176.000 -0.208 0.000 1.090 539 Q CA -0.741 54.983 55.803 -0.130 0.000 0.809 539 Q CB 2.081 30.770 28.738 -0.082 0.000 1.362 539 Q HN 0.424 nan 8.270 nan 0.000 0.431 540 K N 2.580 122.733 120.400 -0.413 0.000 2.183 540 K HA 0.603 4.922 4.320 -0.002 0.000 0.274 540 K C -1.386 174.760 176.600 -0.757 0.000 1.009 540 K CA -0.166 55.868 56.287 -0.422 0.000 0.888 540 K CB 0.539 32.849 32.500 -0.315 0.000 1.078 540 K HN 0.506 nan 8.250 nan 0.000 0.459 541 F N 1.943 121.701 119.950 -0.318 0.000 2.715 541 F HA 0.378 4.904 4.527 -0.002 0.000 0.318 541 F C -1.210 174.283 175.800 -0.512 0.000 1.141 541 F CA -0.812 57.032 58.000 -0.261 0.000 0.950 541 F CB 1.267 40.228 39.000 -0.065 0.000 1.374 541 F HN 0.337 nan 8.300 nan 0.000 0.477 542 Y N 0.694 121.172 120.300 0.297 0.000 2.338 542 Y HA 0.156 4.705 4.550 -0.001 0.000 0.328 542 Y C -0.700 175.339 175.900 0.232 0.000 0.965 542 Y CA -1.054 57.163 58.100 0.195 0.000 1.208 542 Y CB 1.494 40.010 38.460 0.092 0.000 1.132 542 Y HN 0.606 nan 8.280 nan 0.000 0.469 543 W N 6.780 128.156 121.300 0.126 0.000 1.864 543 W HA 0.428 5.087 4.660 -0.001 0.000 0.425 543 W C 0.289 176.803 176.519 -0.008 0.000 0.791 543 W CA 0.419 57.815 57.345 0.086 0.000 1.650 543 W CB -0.203 29.317 29.460 0.100 0.000 1.791 543 W HN 0.879 nan 8.180 nan 0.000 0.266 544 G N 2.605 111.060 108.800 -0.576 0.000 2.520 544 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.248 544 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.248 544 G C 0.466 175.128 174.900 -0.396 0.000 1.161 544 G CA 0.390 44.796 45.100 -1.156 0.000 0.946 544 G HN 0.673 nan 8.290 nan 0.000 0.565 545 H N 1.366 120.248 119.070 -0.312 0.000 2.544 545 H HA 0.161 4.716 4.556 -0.002 0.000 0.269 545 H C 1.567 176.924 175.328 0.048 0.000 0.970 545 H CA 0.696 56.670 56.048 -0.124 0.000 1.219 545 H CB 0.256 29.953 29.762 -0.109 0.000 1.421 545 H HN 0.399 nan 8.280 nan 0.000 0.555 546 K N 2.159 122.672 120.400 0.190 0.000 2.298 546 K HA -0.010 4.309 4.320 -0.002 0.000 0.280 546 K C -0.235 176.536 176.600 0.285 0.000 1.032 546 K CA -0.230 56.190 56.287 0.223 0.000 0.958 546 K CB 0.866 33.496 32.500 0.217 0.000 0.978 546 K HN 0.183 nan 8.250 nan 0.000 0.472 547 E N 5.235 125.562 120.200 0.213 0.000 2.283 547 E HA 0.300 4.649 4.350 -0.002 0.000 0.278 547 E C -0.537 176.061 176.600 -0.004 0.000 1.027 547 E CA -0.693 55.704 56.400 -0.004 0.000 0.843 547 E CB 0.654 30.338 29.700 -0.027 0.000 1.062 547 E HN 0.598 nan 8.360 nan 0.000 0.401 548 I N 0.550 121.081 120.570 -0.065 0.000 3.174 548 I HA 0.491 4.660 4.170 -0.002 0.000 0.313 548 I C -1.446 174.666 176.117 -0.008 0.000 1.155 548 I CA -1.330 59.976 61.300 0.011 0.000 0.977 548 I CB 1.707 39.751 38.000 0.074 0.000 1.248 548 I HN 0.410 nan 8.210 nan 0.000 0.453 549 L N 3.526 124.757 121.223 0.015 0.000 2.322 549 L HA 0.602 4.940 4.340 -0.002 0.000 0.281 549 L C -0.830 176.069 176.870 0.048 0.000 1.014 549 L CA -0.661 54.189 54.840 0.017 0.000 0.815 549 L CB 2.085 44.138 42.059 -0.011 0.000 1.247 549 L HN 0.492 nan 8.230 nan 0.000 0.421 550 I N 4.416 125.042 120.570 0.093 0.000 2.389 550 I HA 0.335 4.504 4.170 -0.002 0.000 0.288 550 I C -2.248 173.853 176.117 -0.026 0.000 0.999 550 I CA -2.093 59.243 61.300 0.061 0.000 1.129 550 I CB 2.297 40.367 38.000 0.116 0.000 1.288 550 I HN 0.268 nan 8.210 nan 0.000 0.444 551 P HA 0.107 nan 4.420 nan 0.000 0.269 551 P C -0.805 176.286 177.300 -0.348 0.000 1.209 551 P CA -0.140 62.794 63.100 -0.278 0.000 0.776 551 P CB 0.801 32.366 31.700 -0.225 0.000 0.876 552 V N 3.984 123.544 119.914 -0.591 0.000 2.407 552 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 552 V C -0.326 175.482 176.094 -0.475 0.000 1.018 552 V CA -0.320 61.705 62.300 -0.458 0.000 0.842 552 V CB 0.523 31.934 31.823 -0.687 0.000 0.996 552 V HN 0.347 nan 8.190 nan 0.000 0.426 553 F N 2.925 122.828 119.950 -0.079 0.000 2.422 553 F HA 0.470 4.996 4.527 -0.002 0.000 0.333 553 F C 1.278 177.059 175.800 -0.032 0.000 1.095 553 F CA -0.553 57.426 58.000 -0.035 0.000 1.038 553 F CB 1.782 40.768 39.000 -0.023 0.000 1.156 553 F HN 0.419 nan 8.300 nan 0.000 0.483 554 K N 1.504 121.994 120.400 0.151 0.000 2.103 554 K HA 0.003 4.322 4.320 -0.002 0.000 0.204 554 K C -0.400 176.224 176.600 0.040 0.000 1.052 554 K CA 0.955 57.276 56.287 0.057 0.000 0.945 554 K CB 0.002 32.524 32.500 0.037 0.000 0.722 554 K HN 0.710 nan 8.250 nan 0.000 0.443 555 N N 0.887 119.643 118.700 0.093 0.000 2.392 555 N HA 0.116 4.855 4.740 -0.002 0.000 0.283 555 N C 0.236 175.759 175.510 0.021 0.000 1.003 555 N CA -0.280 52.804 53.050 0.057 0.000 0.892 555 N CB 1.620 40.141 38.487 0.056 0.000 1.193 555 N HN -0.001 nan 8.380 nan 0.000 0.487 556 M N 2.149 121.751 119.600 0.002 0.000 2.106 556 M HA -0.240 4.239 4.480 -0.002 0.000 0.259 556 M C 1.792 177.921 176.300 -0.286 0.000 1.068 556 M CA 1.877 57.116 55.300 -0.102 0.000 1.100 556 M CB -0.067 32.503 32.600 -0.049 0.000 1.351 556 M HN 0.786 nan 8.290 nan 0.000 0.404 557 A N 0.732 123.440 122.820 -0.187 0.000 1.892 557 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 557 A C 1.633 179.107 177.584 -0.182 0.000 1.188 557 A CA 2.321 54.271 52.037 -0.145 0.000 0.631 557 A CB -1.156 17.903 19.000 0.099 0.000 0.822 557 A HN 0.623 nan 8.150 nan 0.000 0.447 558 D N 0.072 120.374 120.400 -0.164 0.000 2.133 558 D HA -0.122 4.517 4.640 -0.002 0.000 0.195 558 D C 2.195 178.087 176.300 -0.680 0.000 0.997 558 D CA 1.705 55.553 54.000 -0.252 0.000 0.840 558 D CB -0.531 40.256 40.800 -0.023 0.000 0.947 558 D HN 0.472 nan 8.370 nan 0.000 0.452 559 A N 0.885 123.190 122.820 -0.859 0.000 1.873 559 A HA -0.144 4.174 4.320 -0.002 0.000 0.215 559 A C 2.207 179.557 177.584 -0.389 0.000 1.186 559 A CA 1.309 52.773 52.037 -0.955 0.000 0.616 559 A CB -0.369 18.302 19.000 -0.548 0.000 0.823 559 A HN 0.055 nan 8.150 nan 0.000 0.442 560 M N -0.768 118.632 119.600 -0.334 0.000 2.065 560 M HA -0.163 4.316 4.480 -0.002 0.000 0.259 560 M C 2.274 178.502 176.300 -0.120 0.000 1.069 560 M CA 2.132 57.303 55.300 -0.216 0.000 1.110 560 M CB -1.280 31.110 32.600 -0.350 0.000 1.328 560 M HN 0.561 nan 8.290 nan 0.000 0.405 561 R N 0.687 121.108 120.500 -0.131 0.000 2.083 561 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 561 R C 2.042 178.268 176.300 -0.125 0.000 1.137 561 R CA 1.665 57.715 56.100 -0.083 0.000 0.951 561 R CB -0.044 30.219 30.300 -0.062 0.000 0.851 561 R HN 0.322 nan 8.270 nan 0.000 0.434 562 K N -1.009 119.265 120.400 -0.209 0.000 2.439 562 K HA -0.045 4.274 4.320 -0.002 0.000 0.197 562 K C 0.015 176.287 176.600 -0.547 0.000 1.041 562 K CA 0.645 56.739 56.287 -0.320 0.000 0.970 562 K CB 0.250 32.569 32.500 -0.301 0.000 0.773 562 K HN 0.423 nan 8.250 nan 0.000 0.479 563 H N 0.099 119.101 119.070 -0.113 0.000 2.511 563 H HA 0.124 4.679 4.556 -0.002 0.000 0.228 563 H C -2.148 173.147 175.328 -0.054 0.000 1.424 563 H CA -1.429 54.579 56.048 -0.066 0.000 1.321 563 H CB 1.116 30.839 29.762 -0.065 0.000 1.720 563 H HN 0.031 nan 8.280 nan 0.000 0.512 564 P HA -0.097 nan 4.420 nan 0.000 0.237 564 P C 1.229 178.544 177.300 0.026 0.000 1.178 564 P CA 0.711 63.820 63.100 0.016 0.000 0.766 564 P CB 0.378 32.077 31.700 -0.002 0.000 0.876 565 E N -0.107 120.117 120.200 0.041 0.000 2.482 565 E HA 0.009 4.358 4.350 -0.002 0.000 0.196 565 E C 0.306 176.929 176.600 0.038 0.000 1.047 565 E CA 0.135 56.558 56.400 0.039 0.000 0.869 565 E CB -0.636 29.093 29.700 0.048 0.000 0.836 565 E HN 0.049 nan 8.360 nan 0.000 0.520 566 V N 4.021 123.962 119.914 0.045 0.000 2.488 566 V HA 0.011 4.130 4.120 -0.002 0.000 0.277 566 V C 0.594 176.697 176.094 0.015 0.000 1.046 566 V CA 0.495 62.810 62.300 0.026 0.000 0.986 566 V CB 1.288 33.125 31.823 0.024 0.000 0.989 566 V HN 0.303 nan 8.190 nan 0.000 0.475 567 D N 3.653 124.052 120.400 -0.000 0.000 2.503 567 D HA 0.105 4.744 4.640 -0.002 0.000 0.218 567 D C -0.231 176.066 176.300 -0.005 0.000 1.183 567 D CA 0.077 54.074 54.000 -0.005 0.000 0.827 567 D CB 0.804 41.593 40.800 -0.018 0.000 1.034 567 D HN 0.278 nan 8.370 nan 0.000 0.510 568 V N 1.071 120.988 119.914 0.006 0.000 2.709 568 V HA 0.475 4.593 4.120 -0.002 0.000 0.308 568 V C -0.829 175.318 176.094 0.089 0.000 1.062 568 V CA -1.004 61.326 62.300 0.051 0.000 0.901 568 V CB 2.513 34.357 31.823 0.035 0.000 1.003 568 V HN 0.198 nan 8.190 nan 0.000 0.425 569 L N 5.145 126.436 121.223 0.113 0.000 2.362 569 L HA 0.677 5.016 4.340 -0.002 0.000 0.275 569 L C -0.984 175.973 176.870 0.145 0.000 0.998 569 L CA -0.324 54.594 54.840 0.130 0.000 0.820 569 L CB 1.462 43.587 42.059 0.109 0.000 1.270 569 L HN 0.580 nan 8.230 nan 0.000 0.415 570 I N 4.537 125.209 120.570 0.170 0.000 2.312 570 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 570 I C -0.440 175.736 176.117 0.098 0.000 1.008 570 I CA -0.421 60.938 61.300 0.098 0.000 1.226 570 I CB 1.231 39.305 38.000 0.124 0.000 1.371 570 I HN 0.568 nan 8.210 nan 0.000 0.468 571 N N 6.513 125.194 118.700 -0.032 0.000 2.527 571 N HA 0.265 5.003 4.740 -0.002 0.000 0.236 571 N C -0.290 175.189 175.510 -0.053 0.000 0.999 571 N CA -0.297 52.765 53.050 0.019 0.000 0.935 571 N CB 0.422 38.852 38.487 -0.094 0.000 1.132 571 N HN 0.336 nan 8.380 nan 0.000 0.511 572 F N 1.396 121.461 119.950 0.192 0.000 2.664 572 F HA 0.373 4.899 4.527 -0.002 0.000 0.301 572 F C 1.499 177.426 175.800 0.212 0.000 1.126 572 F CA -0.438 57.663 58.000 0.168 0.000 1.373 572 F CB -0.211 38.885 39.000 0.160 0.000 1.042 572 F HN 0.420 nan 8.300 nan 0.000 0.535 573 A N 0.568 123.545 122.820 0.261 0.000 2.561 573 A HA 0.229 4.548 4.320 -0.002 0.000 0.234 573 A C 0.900 178.580 177.584 0.160 0.000 1.055 573 A CA 0.284 52.396 52.037 0.125 0.000 0.756 573 A CB -0.076 18.620 19.000 -0.506 0.000 0.986 573 A HN 0.372 nan 8.150 nan 0.000 0.505 574 S N 1.598 117.434 115.700 0.228 0.000 2.596 574 S HA 0.211 4.680 4.470 -0.002 0.000 0.260 574 S C 1.136 175.799 174.600 0.105 0.000 1.336 574 S CA 0.163 58.458 58.200 0.158 0.000 0.993 574 S CB 0.189 63.483 63.200 0.158 0.000 0.923 574 S HN 1.619 nan 8.310 nan 0.000 0.567 575 L N 0.431 121.704 121.223 0.083 0.000 2.362 575 L HA 0.237 4.575 4.340 -0.002 0.000 0.219 575 L C 2.275 179.188 176.870 0.072 0.000 1.134 575 L CA 1.168 56.046 54.840 0.063 0.000 0.807 575 L CB -0.549 41.540 42.059 0.050 0.000 0.927 575 L HN 0.655 nan 8.230 nan 0.000 0.447 576 R N -0.514 120.043 120.500 0.094 0.000 2.276 576 R HA 0.110 4.448 4.340 -0.002 0.000 0.203 576 R C 1.526 177.903 176.300 0.128 0.000 1.017 576 R CA 0.834 56.998 56.100 0.107 0.000 1.010 576 R CB 0.002 30.374 30.300 0.121 0.000 0.900 576 R HN 0.446 nan 8.270 nan 0.000 0.469 577 S N -0.685 115.088 115.700 0.120 0.000 2.559 577 S HA 0.185 4.653 4.470 -0.002 0.000 0.226 577 S C 1.456 176.007 174.600 -0.082 0.000 1.030 577 S CA 0.142 58.392 58.200 0.083 0.000 0.956 577 S CB 1.047 64.372 63.200 0.208 0.000 0.900 577 S HN 0.359 nan 8.310 nan 0.000 0.510 578 A N 0.568 123.356 122.820 -0.052 0.000 1.933 578 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 578 A C 1.794 179.343 177.584 -0.059 0.000 1.175 578 A CA 1.442 53.413 52.037 -0.110 0.000 0.628 578 A CB -0.735 18.246 19.000 -0.032 0.000 0.814 578 A HN 0.606 nan 8.150 nan 0.000 0.444 579 Y N 0.848 121.102 120.300 -0.078 0.000 2.153 579 Y HA -0.153 4.396 4.550 -0.002 0.000 0.289 579 Y C 1.973 177.840 175.900 -0.054 0.000 1.127 579 Y CA 1.881 59.950 58.100 -0.052 0.000 1.131 579 Y CB -0.193 38.254 38.460 -0.021 0.000 0.995 579 Y HN 0.307 nan 8.280 nan 0.000 0.505 580 D N -0.240 120.127 120.400 -0.054 0.000 2.104 580 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 580 D C 2.449 178.647 176.300 -0.170 0.000 0.994 580 D CA 2.017 55.940 54.000 -0.128 0.000 0.830 580 D CB -0.556 40.266 40.800 0.037 0.000 0.959 580 D HN 0.519 nan 8.370 nan 0.000 0.452 581 S N -0.238 115.346 115.700 -0.193 0.000 2.382 581 S HA -0.136 4.333 4.470 -0.002 0.000 0.228 581 S C 2.063 176.517 174.600 -0.243 0.000 1.027 581 S CA 1.529 59.567 58.200 -0.270 0.000 0.991 581 S CB -0.737 61.998 63.200 -0.775 0.000 0.823 581 S HN 0.131 nan 8.310 nan 0.000 0.469 582 T N 2.622 117.020 114.554 -0.260 0.000 2.812 582 T HA 0.123 4.472 4.350 -0.002 0.000 0.264 582 T C 1.905 176.502 174.700 -0.172 0.000 1.042 582 T CA 1.292 63.279 62.100 -0.189 0.000 1.140 582 T CB -0.304 68.471 68.868 -0.156 0.000 0.870 582 T HN 0.250 nan 8.240 nan 0.000 0.445 583 M N 1.278 120.707 119.600 -0.285 0.000 2.159 583 M HA -0.062 4.417 4.480 -0.002 0.000 0.263 583 M C 2.314 178.546 176.300 -0.112 0.000 1.063 583 M CA 1.394 56.538 55.300 -0.260 0.000 1.110 583 M CB -1.013 31.320 32.600 -0.445 0.000 1.374 583 M HN 0.399 nan 8.290 nan 0.000 0.411 584 E N -0.056 120.105 120.200 -0.065 0.000 2.072 584 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 584 E C 1.661 178.367 176.600 0.177 0.000 0.985 584 E CA 1.710 58.147 56.400 0.061 0.000 0.801 584 E CB 0.134 29.895 29.700 0.102 0.000 0.750 584 E HN 0.407 nan 8.360 nan 0.000 0.452 585 T N 1.050 115.677 114.554 0.122 0.000 2.778 585 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 585 T C 1.627 176.445 174.700 0.198 0.000 1.050 585 T CA 1.516 63.717 62.100 0.169 0.000 1.137 585 T CB -0.140 68.768 68.868 0.066 0.000 0.860 585 T HN 0.253 nan 8.240 nan 0.000 0.468 586 M N 1.066 120.714 119.600 0.081 0.000 2.618 586 M HA 0.097 4.576 4.480 -0.002 0.000 0.240 586 M C 1.090 177.390 176.300 -0.001 0.000 1.123 586 M CA 0.295 55.615 55.300 0.034 0.000 1.060 586 M CB -0.074 32.517 32.600 -0.015 0.000 1.535 586 M HN 0.055 nan 8.290 nan 0.000 0.507 587 N N -0.217 118.474 118.700 -0.016 0.000 2.461 587 N HA 0.014 4.753 4.740 -0.002 0.000 0.188 587 N C -0.878 174.359 175.510 -0.455 0.000 1.134 587 N CA 0.630 53.538 53.050 -0.236 0.000 0.878 587 N CB 0.181 38.473 38.487 -0.325 0.000 0.972 587 N HN 0.299 nan 8.380 nan 0.000 0.456 588 Y N -0.391 119.902 120.300 -0.012 0.000 2.464 588 Y HA 0.458 5.007 4.550 -0.002 0.000 0.326 588 Y C 0.908 176.802 175.900 -0.011 0.000 0.969 588 Y CA -0.893 57.201 58.100 -0.009 0.000 1.270 588 Y CB 1.317 39.776 38.460 -0.002 0.000 1.103 588 Y HN -0.096 nan 8.280 nan 0.000 0.491 589 A N 2.252 125.111 122.820 0.066 0.000 2.172 589 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 589 A C 2.053 179.662 177.584 0.042 0.000 1.154 589 A CA 1.176 53.233 52.037 0.033 0.000 0.701 589 A CB -0.315 18.684 19.000 -0.001 0.000 0.789 589 A HN 0.897 nan 8.150 nan 0.000 0.465 590 Q N -0.250 119.591 119.800 0.069 0.000 2.291 590 Q HA -0.028 4.311 4.340 -0.002 0.000 0.205 590 Q C 0.129 176.151 176.000 0.037 0.000 0.970 590 Q CA 0.563 56.394 55.803 0.046 0.000 0.876 590 Q CB -0.334 28.435 28.738 0.052 0.000 0.935 590 Q HN 0.444 nan 8.270 nan 0.000 0.455 591 I N 2.682 123.286 120.570 0.056 0.000 2.308 591 I HA 0.113 4.282 4.170 -0.002 0.000 0.293 591 I C 0.625 176.753 176.117 0.018 0.000 1.078 591 I CA -0.030 61.294 61.300 0.040 0.000 1.292 591 I CB 0.964 39.001 38.000 0.062 0.000 1.423 591 I HN 0.198 nan 8.210 nan 0.000 0.493 592 R N 3.222 123.719 120.500 -0.007 0.000 2.237 592 R HA 0.173 4.512 4.340 -0.002 0.000 0.195 592 R C 0.142 176.416 176.300 -0.044 0.000 0.956 592 R CA 0.370 56.451 56.100 -0.032 0.000 1.029 592 R CB -0.005 30.263 30.300 -0.054 0.000 0.972 592 R HN 0.453 nan 8.270 nan 0.000 0.493 593 T N 1.175 115.713 114.554 -0.027 0.000 2.928 593 T HA 0.581 4.930 4.350 -0.002 0.000 0.296 593 T C -0.310 174.426 174.700 0.060 0.000 1.000 593 T CA -0.432 61.662 62.100 -0.010 0.000 0.989 593 T CB 2.031 70.850 68.868 -0.082 0.000 1.005 593 T HN -0.118 nan 8.240 nan 0.000 0.442 594 I N 2.400 123.007 120.570 0.062 0.000 2.406 594 I HA 0.648 4.817 4.170 -0.002 0.000 0.290 594 I C 0.134 176.298 176.117 0.079 0.000 0.999 594 I CA -1.116 60.225 61.300 0.068 0.000 1.124 594 I CB 1.684 39.702 38.000 0.030 0.000 1.289 594 I HN 0.679 nan 8.210 nan 0.000 0.441 595 A N 7.944 130.814 122.820 0.083 0.000 2.260 595 A HA 0.733 5.051 4.320 -0.002 0.000 0.308 595 A C -0.423 177.136 177.584 -0.043 0.000 1.254 595 A CA -0.391 51.671 52.037 0.041 0.000 0.874 595 A CB 0.190 19.216 19.000 0.045 0.000 1.153 595 A HN 0.692 nan 8.150 nan 0.000 0.527 596 I N 4.495 125.039 120.570 -0.043 0.000 2.312 596 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 596 I C 0.429 176.486 176.117 -0.099 0.000 1.008 596 I CA -0.548 60.707 61.300 -0.075 0.000 1.226 596 I CB 1.192 39.169 38.000 -0.038 0.000 1.371 596 I HN 0.588 nan 8.210 nan 0.000 0.468 597 I N 4.060 124.528 120.570 -0.170 0.000 2.480 597 I HA 0.048 4.217 4.170 -0.002 0.000 0.251 597 I C 1.740 177.826 176.117 -0.052 0.000 1.124 597 I CA 0.584 61.781 61.300 -0.172 0.000 1.444 597 I CB -0.793 36.971 38.000 -0.392 0.000 1.098 597 I HN 0.564 nan 8.210 nan 0.000 0.428 598 A N 2.322 125.130 122.820 -0.020 0.000 2.565 598 A HA -0.021 4.298 4.320 -0.002 0.000 0.237 598 A C 0.505 178.098 177.584 0.016 0.000 1.053 598 A CA 0.227 52.276 52.037 0.020 0.000 0.755 598 A CB -0.291 18.726 19.000 0.028 0.000 0.980 598 A HN 0.371 nan 8.150 nan 0.000 0.506 599 E N 0.385 120.600 120.200 0.024 0.000 2.283 599 E HA 0.478 4.827 4.350 -0.002 0.000 0.267 599 E C 0.950 177.562 176.600 0.020 0.000 1.045 599 E CA 0.358 56.769 56.400 0.018 0.000 0.884 599 E CB 1.003 30.714 29.700 0.019 0.000 1.106 599 E HN 1.327 nan 8.360 nan 0.000 0.408 600 G N 1.746 110.553 108.800 0.012 0.000 2.157 600 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.239 600 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.239 600 G C 0.191 175.098 174.900 0.012 0.000 0.982 600 G CA -0.319 44.788 45.100 0.011 0.000 0.650 600 G HN 0.454 nan 8.290 nan 0.000 0.527 601 I N 2.211 122.791 120.570 0.016 0.000 2.533 601 I HA 0.209 4.378 4.170 -0.002 0.000 0.284 601 I C -1.458 174.664 176.117 0.008 0.000 1.109 601 I CA -1.740 59.572 61.300 0.020 0.000 1.412 601 I CB 0.584 38.609 38.000 0.041 0.000 1.396 601 I HN -0.104 nan 8.210 nan 0.000 0.543 602 P HA -0.024 nan 4.420 nan 0.000 0.265 602 P C 0.389 177.696 177.300 0.013 0.000 1.187 602 P CA 0.167 63.260 63.100 -0.012 0.000 0.766 602 P CB 0.555 32.232 31.700 -0.038 0.000 0.820 603 E N 2.203 122.422 120.200 0.032 0.000 2.085 603 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 603 E C 1.929 178.627 176.600 0.163 0.000 0.994 603 E CA 1.679 58.149 56.400 0.118 0.000 0.801 603 E CB -0.324 29.428 29.700 0.087 0.000 0.743 603 E HN 0.533 nan 8.360 nan 0.000 0.453 604 A N 0.836 123.701 122.820 0.075 0.000 1.972 604 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 604 A C 2.124 179.688 177.584 -0.033 0.000 1.169 604 A CA 0.968 53.018 52.037 0.022 0.000 0.635 604 A CB -0.450 18.543 19.000 -0.013 0.000 0.810 604 A HN 0.135 nan 8.150 nan 0.000 0.446 605 L N -1.149 120.026 121.223 -0.081 0.000 2.044 605 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 605 L C 2.713 179.621 176.870 0.064 0.000 1.075 605 L CA 1.691 56.422 54.840 -0.181 0.000 0.747 605 L CB -1.021 40.844 42.059 -0.324 0.000 0.903 605 L HN 0.301 nan 8.230 nan 0.000 0.435 606 T N -0.455 114.155 114.554 0.095 0.000 2.803 606 T HA -0.172 4.176 4.350 -0.002 0.000 0.269 606 T C 2.004 176.771 174.700 0.112 0.000 1.052 606 T CA 1.152 63.333 62.100 0.135 0.000 1.136 606 T CB -0.168 68.784 68.868 0.141 0.000 0.864 606 T HN 0.287 nan 8.240 nan 0.000 0.467 607 R N 0.912 121.456 120.500 0.072 0.000 2.092 607 R HA -0.003 4.335 4.340 -0.002 0.000 0.231 607 R C 2.511 178.816 176.300 0.008 0.000 1.119 607 R CA 1.089 57.172 56.100 -0.028 0.000 0.970 607 R CB -0.124 30.101 30.300 -0.125 0.000 0.864 607 R HN 0.396 nan 8.270 nan 0.000 0.440 608 K N 0.640 121.080 120.400 0.068 0.000 2.097 608 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 608 K C 2.132 178.809 176.600 0.129 0.000 1.050 608 K CA 1.054 57.414 56.287 0.121 0.000 0.938 608 K CB -0.126 32.505 32.500 0.218 0.000 0.718 608 K HN 0.131 nan 8.250 nan 0.000 0.442 609 L N 0.853 122.174 121.223 0.163 0.000 2.017 609 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 609 L C 2.398 179.285 176.870 0.029 0.000 1.073 609 L CA 1.200 56.082 54.840 0.071 0.000 0.745 609 L CB -0.484 41.624 42.059 0.082 0.000 0.894 609 L HN 0.157 nan 8.230 nan 0.000 0.432 610 I N -0.012 120.577 120.570 0.031 0.000 2.208 610 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 610 I C 2.767 178.877 176.117 -0.011 0.000 1.097 610 I CA 1.433 62.736 61.300 0.005 0.000 1.363 610 I CB -0.306 37.691 38.000 -0.005 0.000 1.051 610 I HN 0.276 nan 8.210 nan 0.000 0.413 611 K N 1.477 121.870 120.400 -0.010 0.000 2.032 611 K HA -0.275 4.044 4.320 -0.002 0.000 0.209 611 K C 2.244 178.835 176.600 -0.016 0.000 1.048 611 K CA 1.827 58.103 56.287 -0.018 0.000 0.927 611 K CB -0.081 32.411 32.500 -0.014 0.000 0.712 611 K HN 0.112 nan 8.250 nan 0.000 0.441 612 K N 0.027 120.420 120.400 -0.010 0.000 2.025 612 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 612 K C 2.040 178.625 176.600 -0.025 0.000 1.049 612 K CA 1.208 57.482 56.287 -0.020 0.000 0.933 612 K CB -0.243 32.239 32.500 -0.029 0.000 0.714 612 K HN 0.249 nan 8.250 nan 0.000 0.438 613 A N 1.752 124.559 122.820 -0.022 0.000 1.892 613 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 613 A C 1.723 179.290 177.584 -0.027 0.000 1.188 613 A CA 2.310 54.333 52.037 -0.023 0.000 0.631 613 A CB -0.821 18.168 19.000 -0.017 0.000 0.822 613 A HN 0.433 nan 8.150 nan 0.000 0.447 614 D N -0.768 119.616 120.400 -0.028 0.000 2.117 614 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 614 D C 2.178 178.459 176.300 -0.031 0.000 0.987 614 D CA 1.438 55.419 54.000 -0.033 0.000 0.829 614 D CB -0.476 40.303 40.800 -0.034 0.000 0.961 614 D HN 0.638 nan 8.370 nan 0.000 0.460 615 Q N -0.008 119.775 119.800 -0.028 0.000 2.096 615 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 615 Q C 1.580 177.562 176.000 -0.029 0.000 0.982 615 Q CA 1.092 56.878 55.803 -0.028 0.000 0.850 615 Q CB 0.179 28.902 28.738 -0.026 0.000 0.901 615 Q HN 0.144 nan 8.270 nan 0.000 0.422 616 K N -1.265 119.118 120.400 -0.029 0.000 2.393 616 K HA 0.113 4.432 4.320 -0.002 0.000 0.193 616 K C 0.897 177.480 176.600 -0.029 0.000 1.026 616 K CA 0.795 57.065 56.287 -0.028 0.000 1.064 616 K CB 1.001 33.484 32.500 -0.027 0.000 0.833 616 K HN 0.358 nan 8.250 nan 0.000 0.521 617 G N 1.670 110.451 108.800 -0.032 0.000 2.143 617 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.248 617 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.248 617 G C 0.077 174.954 174.900 -0.039 0.000 0.991 617 G CA 0.154 45.232 45.100 -0.037 0.000 0.689 617 G HN 0.121 nan 8.290 nan 0.000 0.522 618 V N 1.277 121.171 119.914 -0.034 0.000 2.465 618 V HA 0.509 4.628 4.120 -0.002 0.000 0.279 618 V C 0.943 177.015 176.094 -0.036 0.000 1.045 618 V CA 0.083 62.365 62.300 -0.031 0.000 0.938 618 V CB 1.546 33.359 31.823 -0.017 0.000 0.986 618 V HN 0.310 nan 8.190 nan 0.000 0.467 619 T N 6.871 121.398 114.554 -0.045 0.000 2.780 619 T HA 0.537 4.886 4.350 -0.002 0.000 0.294 619 T C -0.086 174.612 174.700 -0.002 0.000 0.949 619 T CA 0.090 62.163 62.100 -0.046 0.000 1.074 619 T CB 0.286 69.107 68.868 -0.078 0.000 0.910 619 T HN 0.368 nan 8.240 nan 0.000 0.501 620 I N 3.827 124.406 120.570 0.015 0.000 2.404 620 I HA 0.464 4.633 4.170 -0.002 0.000 0.293 620 I C -0.297 175.875 176.117 0.092 0.000 0.992 620 I CA -0.843 60.484 61.300 0.045 0.000 1.149 620 I CB 1.672 39.690 38.000 0.030 0.000 1.315 620 I HN 0.450 nan 8.210 nan 0.000 0.446 621 I N 5.340 125.976 120.570 0.109 0.000 2.382 621 I HA 0.644 4.813 4.170 -0.002 0.000 0.286 621 I C 0.490 176.652 176.117 0.075 0.000 1.002 621 I CA -0.060 61.320 61.300 0.133 0.000 1.135 621 I CB 1.407 39.508 38.000 0.168 0.000 1.288 621 I HN 0.877 nan 8.210 nan 0.000 0.448 622 G N 7.139 115.979 108.800 0.067 0.000 2.409 622 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.421 622 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.421 622 G C -3.251 171.672 174.900 0.039 0.000 1.259 622 G CA -1.082 44.041 45.100 0.037 0.000 1.011 622 G HN 0.370 nan 8.290 nan 0.000 0.497 623 P HA 0.512 nan 4.420 nan 0.000 0.297 623 P C 0.584 177.889 177.300 0.009 0.000 1.303 623 P CA 1.567 64.674 63.100 0.012 0.000 0.753 623 P CB 0.366 32.077 31.700 0.018 0.000 1.281 624 A N -2.358 120.464 122.820 0.002 0.000 2.687 624 A HA -0.098 4.221 4.320 -0.002 0.000 0.299 624 A C 0.381 177.970 177.584 0.009 0.000 1.497 624 A CA 1.415 53.456 52.037 0.006 0.000 0.751 624 A CB -2.612 16.391 19.000 0.005 0.000 1.048 624 A HN 0.626 nan 8.150 nan 0.000 0.464 625 T N -2.058 112.496 114.554 -0.001 0.000 2.903 625 T HA 0.505 4.854 4.350 -0.002 0.000 0.299 625 T C 0.856 175.548 174.700 -0.014 0.000 1.093 625 T CA 0.358 62.462 62.100 0.006 0.000 1.002 625 T CB 1.774 70.653 68.868 0.017 0.000 1.127 625 T HN 1.273 nan 8.240 nan 0.000 0.488 626 V N 2.971 122.886 119.914 0.002 0.000 3.041 626 V HA 0.380 4.499 4.120 -0.002 0.000 0.260 626 V C 1.521 177.592 176.094 -0.038 0.000 1.105 626 V CA 2.561 64.856 62.300 -0.008 0.000 1.125 626 V CB -0.746 31.085 31.823 0.014 0.000 0.730 626 V HN 1.308 nan 8.190 nan 0.000 0.479 627 G N -0.835 107.952 108.800 -0.020 0.000 2.130 627 G HA2 0.290 4.249 3.960 -0.002 0.000 0.222 627 G HA3 0.290 4.249 3.960 -0.002 0.000 0.222 627 G C 0.644 175.546 174.900 0.003 0.000 1.694 627 G CA -0.129 44.959 45.100 -0.021 0.000 1.432 627 G HN 1.737 nan 8.290 nan 0.000 0.476 628 G N -0.836 107.939 108.800 -0.041 0.000 2.341 628 G HA2 0.578 4.536 3.960 -0.002 0.000 0.293 628 G HA3 0.578 4.536 3.960 -0.002 0.000 0.293 628 G C -1.941 172.875 174.900 -0.139 0.000 1.298 628 G CA 0.257 45.335 45.100 -0.036 0.000 0.868 628 G HN 1.770 nan 8.290 nan 0.000 0.540 629 I N -0.272 120.225 120.570 -0.121 0.000 2.710 629 I HA 0.597 4.766 4.170 -0.002 0.000 0.290 629 I C -1.344 174.720 176.117 -0.087 0.000 1.318 629 I CA -0.796 60.385 61.300 -0.199 0.000 1.045 629 I CB 2.039 39.917 38.000 -0.203 0.000 1.307 629 I HN 0.552 nan 8.210 nan 0.000 0.424 630 K N 8.840 129.212 120.400 -0.046 0.000 2.473 630 K HA 0.549 4.868 4.320 -0.002 0.000 0.246 630 K C -2.629 174.042 176.600 0.117 0.000 1.011 630 K CA -1.800 54.512 56.287 0.042 0.000 0.984 630 K CB 1.252 33.848 32.500 0.161 0.000 1.250 630 K HN 0.179 nan 8.250 nan 0.000 0.454 631 P HA -0.066 nan 4.420 nan 0.000 0.263 631 P C 0.556 177.893 177.300 0.061 0.000 1.175 631 P CA 1.265 64.459 63.100 0.155 0.000 0.761 631 P CB 0.692 32.395 31.700 0.005 0.000 0.794 632 G N 1.222 110.040 108.800 0.029 0.000 2.234 632 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 632 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 632 G C 0.849 175.749 174.900 -0.001 0.000 0.987 632 G CA 0.377 45.443 45.100 -0.056 0.000 0.625 632 G HN 0.572 nan 8.290 nan 0.000 0.532 633 C N -2.398 116.997 119.300 0.158 0.000 2.638 633 C HA 0.763 5.222 4.460 -0.002 0.000 0.470 633 C C 0.097 175.351 174.990 0.439 0.000 1.382 633 C CA 0.740 59.890 59.018 0.219 0.000 2.604 633 C CB 0.222 28.070 27.740 0.181 0.000 2.937 633 C HN 0.760 nan 8.230 nan 0.000 0.556 634 F N 1.246 121.377 119.950 0.300 0.000 2.708 634 F HA 0.496 5.022 4.527 -0.002 0.000 0.309 634 F C -1.378 174.246 175.800 -0.292 0.000 1.120 634 F CA -0.784 57.255 58.000 0.065 0.000 0.978 634 F CB 0.928 39.830 39.000 -0.164 0.000 1.283 634 F HN 0.074 nan 8.300 nan 0.000 0.439 635 K N 6.627 126.309 120.400 -1.197 0.000 2.482 635 K HA 0.627 4.945 4.320 -0.002 0.000 0.251 635 K C -1.865 174.064 176.600 -1.118 0.000 0.936 635 K CA -0.619 54.981 56.287 -1.144 0.000 0.791 635 K CB 1.689 33.274 32.500 -1.525 0.000 1.213 635 K HN 0.683 nan 8.250 nan 0.000 0.428 636 I N 4.986 125.129 120.570 -0.712 0.000 2.322 636 I HA 0.198 4.367 4.170 -0.002 0.000 0.292 636 I C 1.198 177.169 176.117 -0.244 0.000 1.060 636 I CA 0.593 61.621 61.300 -0.454 0.000 1.309 636 I CB 0.656 38.524 38.000 -0.220 0.000 1.415 636 I HN 1.119 nan 8.210 nan 0.000 0.492 637 G N 5.973 114.702 108.800 -0.119 0.000 2.660 637 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.321 637 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.321 637 G C 0.619 175.549 174.900 0.050 0.000 1.246 637 G CA 0.997 46.198 45.100 0.168 0.000 1.000 637 G HN 0.732 nan 8.290 nan 0.000 0.550 638 N N 1.099 119.865 118.700 0.111 0.000 2.461 638 N HA 0.224 4.963 4.740 -0.002 0.000 0.188 638 N C 0.393 175.888 175.510 -0.025 0.000 1.134 638 N CA 0.654 53.726 53.050 0.037 0.000 0.878 638 N CB 0.139 38.672 38.487 0.077 0.000 0.972 638 N HN 0.495 nan 8.380 nan 0.000 0.456 639 T N 0.274 114.783 114.554 -0.075 0.000 2.871 639 T HA 0.223 4.571 4.350 -0.002 0.000 0.296 639 T C 1.406 176.036 174.700 -0.116 0.000 0.998 639 T CA 0.942 62.986 62.100 -0.093 0.000 1.162 639 T CB 0.669 69.454 68.868 -0.139 0.000 0.947 639 T HN 0.490 nan 8.240 nan 0.000 0.536 640 G N 2.193 110.960 108.800 -0.055 0.000 2.175 640 G HA2 0.043 4.002 3.960 -0.002 0.000 0.244 640 G HA3 0.043 4.002 3.960 -0.002 0.000 0.244 640 G C 0.829 175.725 174.900 -0.008 0.000 0.982 640 G CA 0.164 45.242 45.100 -0.037 0.000 0.641 640 G HN 1.635 nan 8.290 nan 0.000 0.527 641 G N 0.028 108.823 108.800 -0.008 0.000 2.582 641 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.288 641 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.288 641 G C 0.547 175.460 174.900 0.021 0.000 1.247 641 G CA 0.834 45.940 45.100 0.009 0.000 0.972 641 G HN 1.257 nan 8.290 nan 0.000 0.557 642 M N 0.220 119.838 119.600 0.030 0.000 2.202 642 M HA 0.337 4.816 4.480 -0.002 0.000 0.316 642 M C 2.018 178.353 176.300 0.058 0.000 1.138 642 M CA -0.364 54.959 55.300 0.039 0.000 1.151 642 M CB 0.573 33.190 32.600 0.030 0.000 1.422 642 M HN 0.466 nan 8.290 nan 0.000 0.471 643 L N 1.056 122.318 121.223 0.065 0.000 2.137 643 L HA -0.302 4.037 4.340 -0.002 0.000 0.213 643 L C 1.779 178.691 176.870 0.070 0.000 1.085 643 L CA 1.214 56.102 54.840 0.079 0.000 0.760 643 L CB -0.643 41.449 42.059 0.055 0.000 0.893 643 L HN 0.758 nan 8.230 nan 0.000 0.434 644 D N -0.585 119.843 120.400 0.048 0.000 2.133 644 D HA -0.244 4.395 4.640 -0.002 0.000 0.195 644 D C 1.784 178.116 176.300 0.053 0.000 0.997 644 D CA 1.688 55.712 54.000 0.040 0.000 0.840 644 D CB -0.452 40.364 40.800 0.026 0.000 0.947 644 D HN 0.381 nan 8.370 nan 0.000 0.452 645 N N -0.149 118.584 118.700 0.056 0.000 2.290 645 N HA -0.080 4.659 4.740 -0.002 0.000 0.179 645 N C 1.651 177.209 175.510 0.081 0.000 1.016 645 N CA 0.306 53.389 53.050 0.054 0.000 0.871 645 N CB 0.048 38.559 38.487 0.039 0.000 0.987 645 N HN -0.091 nan 8.380 nan 0.000 0.431 646 I N 0.856 121.495 120.570 0.114 0.000 2.264 646 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 646 I C 1.920 178.171 176.117 0.223 0.000 1.111 646 I CA 1.090 62.499 61.300 0.182 0.000 1.382 646 I CB -1.048 37.106 38.000 0.257 0.000 1.060 646 I HN 0.300 nan 8.210 nan 0.000 0.418 647 L N 0.119 121.463 121.223 0.201 0.000 2.095 647 L HA -0.042 4.297 4.340 -0.002 0.000 0.204 647 L C 2.708 179.695 176.870 0.196 0.000 1.080 647 L CA 1.026 56.022 54.840 0.260 0.000 0.759 647 L CB -0.591 41.542 42.059 0.124 0.000 0.914 647 L HN 0.126 nan 8.230 nan 0.000 0.439 648 A N -1.058 121.827 122.820 0.107 0.000 1.933 648 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 648 A C 2.264 179.872 177.584 0.040 0.000 1.175 648 A CA 1.894 53.969 52.037 0.064 0.000 0.628 648 A CB -0.380 18.644 19.000 0.040 0.000 0.814 648 A HN 0.336 nan 8.150 nan 0.000 0.444 649 S N -0.917 114.804 115.700 0.036 0.000 2.597 649 S HA 0.194 4.663 4.470 -0.002 0.000 0.224 649 S C 0.181 174.745 174.600 -0.060 0.000 0.955 649 S CA -0.061 58.135 58.200 -0.006 0.000 0.933 649 S CB -0.120 63.083 63.200 0.005 0.000 0.788 649 S HN 0.563 nan 8.310 nan 0.000 0.488 650 K N 0.783 121.130 120.400 -0.089 0.000 3.035 650 K HA -0.171 4.147 4.320 -0.002 0.000 0.262 650 K C 0.092 176.411 176.600 -0.468 0.000 1.024 650 K CA 0.301 56.328 56.287 -0.433 0.000 0.748 650 K CB -1.918 30.356 32.500 -0.376 0.000 1.247 650 K HN 0.398 nan 8.250 nan 0.000 0.482 651 L N 0.232 121.360 121.223 -0.158 0.000 2.627 651 L HA -0.047 4.292 4.340 -0.002 0.000 0.233 651 L C 1.561 178.479 176.870 0.080 0.000 1.144 651 L CA 0.272 55.118 54.840 0.010 0.000 0.892 651 L CB -0.428 41.725 42.059 0.156 0.000 1.039 651 L HN 0.382 nan 8.230 nan 0.000 0.442 652 Y N -0.541 119.772 120.300 0.022 0.000 2.466 652 Y HA 0.294 4.843 4.550 -0.002 0.000 0.272 652 Y C 0.922 176.747 175.900 -0.126 0.000 1.169 652 Y CA -0.938 57.078 58.100 -0.139 0.000 1.285 652 Y CB -0.174 38.194 38.460 -0.153 0.000 1.078 652 Y HN 0.061 nan 8.280 nan 0.000 0.523 653 R N -0.112 120.220 120.500 -0.280 0.000 2.604 653 R HA 0.463 4.802 4.340 -0.002 0.000 0.270 653 R C -3.789 172.425 176.300 -0.143 0.000 1.052 653 R CA -2.062 53.953 56.100 -0.143 0.000 0.902 653 R CB 0.990 31.244 30.300 -0.076 0.000 1.233 653 R HN -0.130 nan 8.270 nan 0.000 0.455 654 P HA 0.270 nan 4.420 nan 0.000 0.269 654 P C -0.164 177.129 177.300 -0.011 0.000 1.209 654 P CA 0.119 63.172 63.100 -0.079 0.000 0.776 654 P CB 0.799 32.452 31.700 -0.078 0.000 0.876 655 G N -0.219 108.603 108.800 0.036 0.000 3.209 655 G HA2 0.395 4.354 3.960 -0.002 0.000 0.236 655 G HA3 0.395 4.354 3.960 -0.002 0.000 0.236 655 G C 0.096 175.106 174.900 0.182 0.000 1.329 655 G CA -0.504 44.640 45.100 0.073 0.000 1.015 655 G HN 0.328 nan 8.290 nan 0.000 0.571 656 S N -0.989 114.794 115.700 0.139 0.000 2.539 656 S HA 0.240 4.709 4.470 -0.002 0.000 0.221 656 S C 0.137 174.772 174.600 0.058 0.000 0.987 656 S CA -0.132 58.138 58.200 0.116 0.000 0.929 656 S CB 0.607 63.874 63.200 0.111 0.000 0.832 656 S HN 0.293 nan 8.310 nan 0.000 0.492 657 V N 2.494 122.448 119.914 0.067 0.000 2.347 657 V HA 0.739 4.858 4.120 -0.002 0.000 0.280 657 V C 0.159 176.249 176.094 -0.006 0.000 1.021 657 V CA -0.821 61.492 62.300 0.021 0.000 0.847 657 V CB 0.787 32.620 31.823 0.017 0.000 0.990 657 V HN 0.365 nan 8.190 nan 0.000 0.444 658 A N 5.349 128.076 122.820 -0.155 0.000 2.294 658 A HA 0.991 5.310 4.320 -0.002 0.000 0.330 658 A C -0.920 176.518 177.584 -0.244 0.000 1.133 658 A CA -0.455 51.318 52.037 -0.439 0.000 0.836 658 A CB 1.202 19.505 19.000 -1.162 0.000 1.190 658 A HN 1.201 nan 8.150 nan 0.000 0.492 659 Y N -1.523 118.642 120.300 -0.224 0.000 2.609 659 Y HA 0.738 5.287 4.550 -0.002 0.000 0.336 659 Y C -1.334 174.670 175.900 0.173 0.000 1.129 659 Y CA -1.581 56.523 58.100 0.006 0.000 1.040 659 Y CB 0.977 39.430 38.460 -0.012 0.000 1.310 659 Y HN 0.905 nan 8.280 nan 0.000 0.460 660 V N 2.315 122.460 119.914 0.385 0.000 2.888 660 V HA 0.896 5.015 4.120 -0.002 0.000 0.309 660 V C -1.217 174.978 176.094 0.168 0.000 1.114 660 V CA 0.262 62.727 62.300 0.275 0.000 0.940 660 V CB 2.044 34.001 31.823 0.224 0.000 1.021 660 V HN 1.558 nan 8.190 nan 0.000 0.426 661 S N 5.164 121.024 115.700 0.268 0.000 2.625 661 S HA 0.595 5.064 4.470 -0.002 0.000 0.271 661 S C 0.303 175.160 174.600 0.428 0.000 1.161 661 S CA -0.828 57.531 58.200 0.264 0.000 0.820 661 S CB 2.056 65.363 63.200 0.179 0.000 1.137 661 S HN 0.743 nan 8.310 nan 0.000 0.470 662 R N 0.620 121.376 120.500 0.426 0.000 2.075 662 R HA 0.147 4.486 4.340 -0.002 0.000 0.226 662 R C 0.943 177.335 176.300 0.154 0.000 1.114 662 R CA 1.150 57.400 56.100 0.250 0.000 0.972 662 R CB -0.338 30.065 30.300 0.172 0.000 0.869 662 R HN 0.661 nan 8.270 nan 0.000 0.437 663 S N 0.037 115.821 115.700 0.139 0.000 2.489 663 S HA 0.203 4.672 4.470 -0.002 0.000 0.277 663 S C 1.173 175.825 174.600 0.087 0.000 1.230 663 S CA -0.562 57.692 58.200 0.090 0.000 1.053 663 S CB 1.631 64.871 63.200 0.066 0.000 0.955 663 S HN 0.338 nan 8.310 nan 0.000 0.488 664 G N 4.094 112.935 108.800 0.068 0.000 2.408 664 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.217 664 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.217 664 G C 1.350 176.277 174.900 0.045 0.000 1.150 664 G CA 0.610 45.747 45.100 0.061 0.000 0.776 664 G HN 0.910 nan 8.290 nan 0.000 0.542 665 G N 0.834 109.653 108.800 0.032 0.000 2.446 665 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 665 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 665 G C 1.796 176.704 174.900 0.013 0.000 1.168 665 G CA 1.188 46.299 45.100 0.018 0.000 0.771 665 G HN 0.288 nan 8.290 nan 0.000 0.551 666 M N 1.003 120.614 119.600 0.019 0.000 2.319 666 M HA 0.084 4.563 4.480 -0.002 0.000 0.265 666 M C 2.726 179.016 176.300 -0.017 0.000 1.068 666 M CA 0.686 55.995 55.300 0.015 0.000 1.118 666 M CB -0.977 31.645 32.600 0.036 0.000 1.395 666 M HN 0.159 nan 8.290 nan 0.000 0.435 667 S N 1.196 116.902 115.700 0.010 0.000 2.370 667 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 667 S C 1.773 176.340 174.600 -0.055 0.000 1.033 667 S CA 1.437 59.629 58.200 -0.013 0.000 1.011 667 S CB -0.312 63.014 63.200 0.210 0.000 0.852 667 S HN 0.455 nan 8.310 nan 0.000 0.457 668 N N 1.072 119.772 118.700 0.001 0.000 2.244 668 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 668 N C 1.631 177.122 175.510 -0.031 0.000 1.016 668 N CA 1.030 54.080 53.050 -0.001 0.000 0.866 668 N CB -0.259 38.235 38.487 0.012 0.000 0.980 668 N HN 0.283 nan 8.380 nan 0.000 0.430 669 E N 0.363 120.545 120.200 -0.030 0.000 2.110 669 E HA -0.032 4.316 4.350 -0.002 0.000 0.193 669 E C 1.959 178.517 176.600 -0.071 0.000 0.988 669 E CA 0.864 57.254 56.400 -0.015 0.000 0.804 669 E CB -0.312 29.414 29.700 0.043 0.000 0.745 669 E HN 0.381 nan 8.360 nan 0.000 0.458 670 L N 0.505 121.619 121.223 -0.182 0.000 2.083 670 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 670 L C 2.055 178.748 176.870 -0.295 0.000 1.083 670 L CA 1.026 55.654 54.840 -0.353 0.000 0.752 670 L CB -0.610 40.976 42.059 -0.788 0.000 0.899 670 L HN 0.191 nan 8.230 nan 0.000 0.433 671 N N 0.441 119.021 118.700 -0.200 0.000 2.061 671 N HA -0.240 4.499 4.740 -0.002 0.000 0.193 671 N C 1.646 177.123 175.510 -0.054 0.000 1.030 671 N CA 1.766 54.789 53.050 -0.045 0.000 0.856 671 N CB -0.644 37.858 38.487 0.025 0.000 1.023 671 N HN 0.327 nan 8.380 nan 0.000 0.424 672 N N 0.959 119.626 118.700 -0.055 0.000 2.058 672 N HA -0.008 4.731 4.740 -0.002 0.000 0.191 672 N C 1.752 177.221 175.510 -0.068 0.000 1.037 672 N CA 0.910 53.933 53.050 -0.046 0.000 0.848 672 N CB -0.264 38.207 38.487 -0.027 0.000 1.021 672 N HN 0.210 nan 8.380 nan 0.000 0.422 673 I N 0.049 120.567 120.570 -0.086 0.000 2.226 673 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 673 I C 1.944 177.984 176.117 -0.128 0.000 1.100 673 I CA 0.934 62.168 61.300 -0.111 0.000 1.374 673 I CB -0.191 37.724 38.000 -0.142 0.000 1.057 673 I HN 0.218 nan 8.210 nan 0.000 0.413 674 I N 0.214 120.707 120.570 -0.129 0.000 2.353 674 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 674 I C 2.702 178.731 176.117 -0.146 0.000 1.119 674 I CA 1.464 62.685 61.300 -0.131 0.000 1.417 674 I CB -0.252 37.698 38.000 -0.084 0.000 1.078 674 I HN 0.284 nan 8.210 nan 0.000 0.421 675 S N 0.877 116.511 115.700 -0.111 0.000 2.423 675 S HA -0.107 4.362 4.470 -0.002 0.000 0.231 675 S C 2.014 176.542 174.600 -0.119 0.000 1.014 675 S CA 0.653 58.785 58.200 -0.113 0.000 0.965 675 S CB -0.312 62.839 63.200 -0.081 0.000 0.785 675 S HN 0.406 nan 8.310 nan 0.000 0.495 676 R N 0.739 121.173 120.500 -0.110 0.000 2.276 676 R HA 0.107 4.446 4.340 -0.002 0.000 0.196 676 R C 1.779 178.006 176.300 -0.121 0.000 0.961 676 R CA 1.273 57.315 56.100 -0.097 0.000 1.024 676 R CB -0.105 30.151 30.300 -0.073 0.000 0.940 676 R HN 0.761 nan 8.270 nan 0.000 0.480 677 T N -3.656 110.795 114.554 -0.171 0.000 2.975 677 T HA 0.095 4.443 4.350 -0.002 0.000 0.257 677 T C 0.887 175.365 174.700 -0.371 0.000 1.003 677 T CA 0.254 62.239 62.100 -0.191 0.000 0.932 677 T CB 0.521 69.294 68.868 -0.158 0.000 1.087 677 T HN 0.168 nan 8.240 nan 0.000 0.512 678 T N -0.280 113.956 114.554 -0.530 0.000 2.591 678 T HA 0.399 4.748 4.350 -0.002 0.000 0.274 678 T C -0.302 173.955 174.700 -0.737 0.000 0.945 678 T CA 0.063 61.457 62.100 -1.176 0.000 1.087 678 T CB 1.263 69.561 68.868 -0.949 0.000 1.416 678 T HN -0.001 nan 8.240 nan 0.000 0.514 679 D N -0.312 119.706 120.400 -0.637 0.000 2.349 679 D HA 0.375 5.014 4.640 -0.002 0.000 0.224 679 D C 1.087 177.316 176.300 -0.118 0.000 1.029 679 D CA 0.630 54.538 54.000 -0.153 0.000 0.879 679 D CB -0.604 40.255 40.800 0.097 0.000 0.906 679 D HN 1.353 nan 8.370 nan 0.000 0.528 680 G N -0.908 107.795 108.800 -0.162 0.000 2.497 680 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.686 680 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.686 680 G C -0.866 174.015 174.900 -0.031 0.000 1.288 680 G CA -0.496 44.544 45.100 -0.099 0.000 0.899 680 G HN 0.214 nan 8.290 nan 0.000 0.608 681 V N 1.252 121.167 119.914 0.002 0.000 2.585 681 V HA 0.245 4.364 4.120 -0.002 0.000 0.296 681 V C 1.385 177.509 176.094 0.049 0.000 1.035 681 V CA 1.041 63.381 62.300 0.066 0.000 1.084 681 V CB 1.016 32.914 31.823 0.125 0.000 0.953 681 V HN 0.818 nan 8.190 nan 0.000 0.483 682 Y N 3.470 123.737 120.300 -0.054 0.000 2.262 682 Y HA 0.224 4.773 4.550 -0.002 0.000 0.295 682 Y C 1.118 176.984 175.900 -0.057 0.000 1.121 682 Y CA 1.267 59.335 58.100 -0.053 0.000 1.144 682 Y CB 0.585 38.999 38.460 -0.076 0.000 1.043 682 Y HN 0.677 nan 8.280 nan 0.000 0.528 683 E N -0.570 119.643 120.200 0.023 0.000 2.363 683 E HA 0.464 4.813 4.350 -0.002 0.000 0.281 683 E C -1.603 174.782 176.600 -0.359 0.000 0.953 683 E CA -0.552 55.813 56.400 -0.059 0.000 0.778 683 E CB 1.709 31.532 29.700 0.204 0.000 1.220 683 E HN 0.304 nan 8.360 nan 0.000 0.431 684 G N 1.462 110.002 108.800 -0.434 0.000 2.701 684 G HA2 0.583 4.542 3.960 -0.002 0.000 0.300 684 G HA3 0.583 4.542 3.960 -0.002 0.000 0.300 684 G C -1.478 173.184 174.900 -0.397 0.000 1.410 684 G CA -0.342 44.097 45.100 -1.103 0.000 1.014 684 G HN 0.305 nan 8.290 nan 0.000 0.509 685 V N 0.756 120.503 119.914 -0.277 0.000 2.709 685 V HA 0.781 4.900 4.120 -0.002 0.000 0.308 685 V C 0.060 176.166 176.094 0.021 0.000 1.062 685 V CA -0.829 61.407 62.300 -0.107 0.000 0.901 685 V CB 1.895 33.515 31.823 -0.338 0.000 1.003 685 V HN 1.196 nan 8.190 nan 0.000 0.425 686 A N 4.593 127.448 122.820 0.058 0.000 2.256 686 A HA 0.649 4.968 4.320 -0.002 0.000 0.317 686 A C 0.635 178.272 177.584 0.088 0.000 1.318 686 A CA -0.475 51.631 52.037 0.115 0.000 0.894 686 A CB 0.348 19.413 19.000 0.109 0.000 1.165 686 A HN 1.044 nan 8.150 nan 0.000 0.525 687 I N 0.721 121.368 120.570 0.129 0.000 3.428 687 I HA 0.456 4.625 4.170 -0.002 0.000 0.286 687 I C 0.847 177.007 176.117 0.071 0.000 1.287 687 I CA 0.479 61.844 61.300 0.108 0.000 1.396 687 I CB -0.523 37.561 38.000 0.139 0.000 1.062 687 I HN 0.888 nan 8.210 nan 0.000 0.471 688 G N 0.734 109.575 108.800 0.069 0.000 2.707 688 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.686 688 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.686 688 G C 0.256 175.169 174.900 0.022 0.000 1.315 688 G CA -0.483 44.641 45.100 0.040 0.000 0.832 688 G HN 0.507 nan 8.290 nan 0.000 0.573 689 G N -0.472 108.333 108.800 0.008 0.000 3.233 689 G HA2 0.418 4.377 3.960 -0.002 0.000 0.234 689 G HA3 0.418 4.377 3.960 -0.002 0.000 0.234 689 G C 0.191 175.067 174.900 -0.040 0.000 1.137 689 G CA 0.790 45.884 45.100 -0.009 0.000 0.763 689 G HN 0.704 nan 8.290 nan 0.000 0.549 690 D N -0.212 120.162 120.400 -0.043 0.000 2.357 690 D HA 0.150 4.789 4.640 -0.002 0.000 0.242 690 D C 1.517 177.733 176.300 -0.139 0.000 1.153 690 D CA -0.451 53.503 54.000 -0.077 0.000 0.918 690 D CB 1.221 41.993 40.800 -0.046 0.000 1.181 690 D HN 0.038 nan 8.370 nan 0.000 0.435 691 R N 0.786 121.135 120.500 -0.252 0.000 2.091 691 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 691 R C 0.013 176.054 176.300 -0.433 0.000 1.136 691 R CA 1.353 57.200 56.100 -0.422 0.000 0.959 691 R CB -0.031 29.862 30.300 -0.678 0.000 0.856 691 R HN 0.513 nan 8.270 nan 0.000 0.437 692 Y N 1.882 122.165 120.300 -0.029 0.000 2.712 692 Y HA 0.428 4.977 4.550 -0.002 0.000 0.328 692 Y C -2.114 173.770 175.900 -0.026 0.000 0.995 692 Y CA -3.139 54.943 58.100 -0.030 0.000 1.283 692 Y CB 1.071 39.519 38.460 -0.020 0.000 1.092 692 Y HN 0.123 nan 8.280 nan 0.000 0.519 693 P HA 0.047 nan 4.420 nan 0.000 0.275 693 P C 0.905 178.242 177.300 0.061 0.000 1.228 693 P CA 0.123 63.249 63.100 0.044 0.000 0.786 693 P CB 1.665 33.364 31.700 -0.003 0.000 0.927 694 G N 2.122 110.958 108.800 0.060 0.000 2.442 694 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.219 694 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.219 694 G C 0.414 175.335 174.900 0.036 0.000 1.141 694 G CA 0.692 45.821 45.100 0.049 0.000 0.763 694 G HN 0.745 nan 8.290 nan 0.000 0.554 695 S N -0.912 114.826 115.700 0.064 0.000 2.549 695 S HA 0.639 5.107 4.470 -0.002 0.000 0.280 695 S C -0.481 174.174 174.600 0.091 0.000 1.109 695 S CA -0.097 58.130 58.200 0.044 0.000 0.905 695 S CB 2.143 65.377 63.200 0.056 0.000 1.081 695 S HN 0.491 nan 8.310 nan 0.000 0.477 696 T N -0.512 114.065 114.554 0.038 0.000 2.948 696 T HA 0.604 4.953 4.350 -0.002 0.000 0.285 696 T C 0.595 175.414 174.700 0.198 0.000 1.019 696 T CA -0.763 61.352 62.100 0.026 0.000 1.013 696 T CB 0.132 68.987 68.868 -0.021 0.000 1.117 696 T HN 0.304 nan 8.240 nan 0.000 0.533 697 F N 0.313 120.332 119.950 0.115 0.000 2.087 697 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 697 F C 2.478 178.323 175.800 0.074 0.000 1.100 697 F CA 1.410 59.481 58.000 0.119 0.000 1.226 697 F CB -1.206 37.846 39.000 0.087 0.000 0.983 697 F HN 0.497 nan 8.300 nan 0.000 0.479 698 M N 0.429 120.166 119.600 0.230 0.000 2.175 698 M HA -0.152 4.327 4.480 -0.002 0.000 0.264 698 M C 1.664 177.969 176.300 0.008 0.000 1.063 698 M CA 1.548 56.912 55.300 0.107 0.000 1.119 698 M CB -0.766 31.880 32.600 0.077 0.000 1.377 698 M HN -0.071 nan 8.290 nan 0.000 0.415 699 D N -0.576 119.795 120.400 -0.049 0.000 2.116 699 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 699 D C 2.004 178.104 176.300 -0.335 0.000 0.998 699 D CA 1.507 55.380 54.000 -0.211 0.000 0.836 699 D CB -0.540 40.071 40.800 -0.315 0.000 0.951 699 D HN 0.530 nan 8.370 nan 0.000 0.449 700 H N -0.227 118.751 119.070 -0.152 0.000 2.403 700 H HA 0.051 4.606 4.556 -0.002 0.000 0.298 700 H C 2.426 177.369 175.328 -0.642 0.000 1.059 700 H CA 0.326 56.112 56.048 -0.436 0.000 1.363 700 H CB -0.125 29.405 29.762 -0.386 0.000 1.410 700 H HN 0.005 nan 8.280 nan 0.000 0.528 701 V N 1.665 121.497 119.914 -0.138 0.000 2.332 701 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 701 V C 2.770 178.847 176.094 -0.028 0.000 1.055 701 V CA 1.335 63.631 62.300 -0.006 0.000 1.038 701 V CB -0.661 31.220 31.823 0.097 0.000 0.651 701 V HN 0.238 nan 8.190 nan 0.000 0.450 702 L N -0.710 120.475 121.223 -0.064 0.000 2.012 702 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 702 L C 2.806 179.639 176.870 -0.061 0.000 1.073 702 L CA 1.837 56.648 54.840 -0.048 0.000 0.748 702 L CB -0.627 41.397 42.059 -0.060 0.000 0.891 702 L HN 0.238 nan 8.230 nan 0.000 0.431 703 R N -1.082 119.329 120.500 -0.149 0.000 2.103 703 R HA -0.212 4.127 4.340 -0.002 0.000 0.242 703 R C 2.323 178.647 176.300 0.040 0.000 1.142 703 R CA 1.700 57.740 56.100 -0.100 0.000 0.960 703 R CB -0.540 29.660 30.300 -0.168 0.000 0.858 703 R HN 0.289 nan 8.270 nan 0.000 0.439 704 Y N 0.935 121.258 120.300 0.038 0.000 2.200 704 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 704 Y C 2.594 178.482 175.900 -0.019 0.000 1.137 704 Y CA 1.154 59.259 58.100 0.008 0.000 1.163 704 Y CB -0.979 37.498 38.460 0.029 0.000 0.988 704 Y HN 0.111 nan 8.280 nan 0.000 0.518 705 Q N 0.800 120.691 119.800 0.152 0.000 2.135 705 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 705 Q C 0.732 176.759 176.000 0.045 0.000 0.981 705 Q CA 2.152 58.003 55.803 0.080 0.000 0.856 705 Q CB -0.347 28.426 28.738 0.059 0.000 0.902 705 Q HN 0.295 nan 8.270 nan 0.000 0.425 706 D N -0.374 120.051 120.400 0.040 0.000 2.325 706 D HA 0.074 4.713 4.640 -0.002 0.000 0.225 706 D C -0.525 175.789 176.300 0.022 0.000 1.096 706 D CA 0.315 54.329 54.000 0.022 0.000 0.844 706 D CB 0.290 41.096 40.800 0.010 0.000 0.925 706 D HN 0.079 nan 8.370 nan 0.000 0.513 707 T N 1.451 116.017 114.554 0.020 0.000 2.821 707 T HA 0.207 4.556 4.350 -0.002 0.000 0.307 707 T C -1.774 172.874 174.700 -0.087 0.000 1.034 707 T CA -1.551 60.541 62.100 -0.013 0.000 0.953 707 T CB 2.413 71.282 68.868 0.001 0.000 0.968 707 T HN -0.189 nan 8.240 nan 0.000 0.462 708 P HA -0.123 nan 4.420 nan 0.000 0.217 708 P C 1.801 179.035 177.300 -0.110 0.000 1.151 708 P CA 0.899 63.967 63.100 -0.054 0.000 0.849 708 P CB 0.063 31.755 31.700 -0.012 0.000 0.787 709 G N -0.725 107.971 108.800 -0.173 0.000 2.448 709 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.219 709 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.219 709 G C 0.441 175.038 174.900 -0.506 0.000 1.127 709 G CA 0.240 45.180 45.100 -0.267 0.000 0.766 709 G HN 0.211 nan 8.290 nan 0.000 0.552 710 V N 1.421 120.970 119.914 -0.608 0.000 2.455 710 V HA 0.209 4.328 4.120 -0.002 0.000 0.273 710 V C 0.695 176.676 176.094 -0.188 0.000 1.045 710 V CA -0.158 61.876 62.300 -0.445 0.000 0.976 710 V CB 1.516 33.117 31.823 -0.370 0.000 0.993 710 V HN 0.143 nan 8.190 nan 0.000 0.475 711 K N 4.245 124.577 120.400 -0.114 0.000 2.355 711 K HA 0.418 4.737 4.320 -0.002 0.000 0.198 711 K C -0.118 176.466 176.600 -0.026 0.000 1.039 711 K CA 0.286 56.542 56.287 -0.050 0.000 1.075 711 K CB 0.813 33.298 32.500 -0.024 0.000 0.870 711 K HN 0.662 nan 8.250 nan 0.000 0.540 712 M N 0.636 120.218 119.600 -0.030 0.000 2.389 712 M HA 0.333 4.812 4.480 -0.002 0.000 0.291 712 M C -2.059 174.234 176.300 -0.011 0.000 1.128 712 M CA -0.373 54.923 55.300 -0.007 0.000 0.942 712 M CB 1.627 34.233 32.600 0.009 0.000 1.783 712 M HN -0.121 nan 8.290 nan 0.000 0.501 713 I N 4.440 125.027 120.570 0.027 0.000 2.465 713 I HA 0.572 4.741 4.170 -0.002 0.000 0.291 713 I C -0.938 175.224 176.117 0.076 0.000 1.014 713 I CA -0.988 60.343 61.300 0.053 0.000 1.093 713 I CB 2.194 40.269 38.000 0.125 0.000 1.267 713 I HN 0.346 nan 8.210 nan 0.000 0.431 714 V N 6.911 126.879 119.914 0.091 0.000 2.409 714 V HA 0.450 4.569 4.120 -0.002 0.000 0.291 714 V C -0.214 175.939 176.094 0.099 0.000 1.020 714 V CA -0.681 61.673 62.300 0.090 0.000 0.848 714 V CB 1.959 33.826 31.823 0.073 0.000 0.990 714 V HN 0.396 nan 8.190 nan 0.000 0.430 715 V N 5.975 125.905 119.914 0.026 0.000 2.448 715 V HA 0.445 4.564 4.120 -0.002 0.000 0.295 715 V C -0.466 175.558 176.094 -0.117 0.000 1.025 715 V CA -0.611 61.623 62.300 -0.110 0.000 0.859 715 V CB 1.842 33.545 31.823 -0.200 0.000 0.988 715 V HN 0.670 nan 8.190 nan 0.000 0.431 716 L N 5.482 126.608 121.223 -0.161 0.000 2.287 716 L HA 0.770 5.109 4.340 -0.002 0.000 0.280 716 L C 0.650 177.446 176.870 -0.124 0.000 1.055 716 L CA 0.533 55.354 54.840 -0.031 0.000 0.863 716 L CB 0.441 42.550 42.059 0.082 0.000 1.245 716 L HN 0.718 nan 8.230 nan 0.000 0.432 717 G N 3.232 111.973 108.800 -0.099 0.000 2.510 717 G HA2 0.540 4.499 3.960 -0.002 0.000 0.280 717 G HA3 0.540 4.499 3.960 -0.002 0.000 0.280 717 G C -1.099 173.851 174.900 0.083 0.000 1.386 717 G CA -0.326 44.795 45.100 0.034 0.000 1.047 717 G HN 0.570 nan 8.290 nan 0.000 0.527 718 E N -1.780 118.480 120.200 0.101 0.000 2.380 718 E HA 0.226 4.575 4.350 -0.002 0.000 0.281 718 E C -0.935 175.666 176.600 0.001 0.000 0.999 718 E CA -0.775 55.651 56.400 0.044 0.000 0.800 718 E CB 2.482 32.250 29.700 0.112 0.000 1.228 718 E HN 0.477 nan 8.360 nan 0.000 0.436 719 I N 2.431 122.983 120.570 -0.030 0.000 2.815 719 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 719 I C 0.178 176.292 176.117 -0.005 0.000 1.209 719 I CA 1.777 63.062 61.300 -0.025 0.000 1.431 719 I CB 0.171 38.155 38.000 -0.026 0.000 1.351 719 I HN 0.665 nan 8.210 nan 0.000 0.585 720 G N 3.983 112.785 108.800 0.003 0.000 3.225 720 G HA2 0.441 4.400 3.960 -0.002 0.000 0.686 720 G HA3 0.441 4.400 3.960 -0.002 0.000 0.686 720 G C -0.150 174.758 174.900 0.014 0.000 1.105 720 G CA -0.495 44.608 45.100 0.005 0.000 0.831 720 G HN 1.942 nan 8.290 nan 0.000 0.578 721 G N 0.531 109.348 108.800 0.028 0.000 2.855 721 G HA2 0.384 4.343 3.960 -0.002 0.000 0.352 721 G HA3 0.384 4.343 3.960 -0.002 0.000 0.352 721 G C 0.690 175.649 174.900 0.097 0.000 1.415 721 G CA 0.758 45.885 45.100 0.044 0.000 0.871 721 G HN 2.640 nan 8.290 nan 0.000 0.543 722 T N -3.060 111.572 114.554 0.129 0.000 3.296 722 T HA 0.503 4.851 4.350 -0.002 0.000 0.285 722 T C 1.197 176.032 174.700 0.226 0.000 1.014 722 T CA 0.979 63.246 62.100 0.278 0.000 0.920 722 T CB 1.131 70.156 68.868 0.261 0.000 1.143 722 T HN 0.765 nan 8.240 nan 0.000 0.522 723 E N 2.686 122.950 120.200 0.106 0.000 2.085 723 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 723 E C 1.638 178.309 176.600 0.119 0.000 0.994 723 E CA 1.697 58.150 56.400 0.089 0.000 0.801 723 E CB -0.250 29.452 29.700 0.004 0.000 0.743 723 E HN 0.598 nan 8.360 nan 0.000 0.453 724 E N -1.026 119.207 120.200 0.055 0.000 2.338 724 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 724 E C 1.463 177.980 176.600 -0.139 0.000 1.007 724 E CA 0.728 57.108 56.400 -0.034 0.000 0.849 724 E CB -0.291 29.333 29.700 -0.126 0.000 0.774 724 E HN 0.458 nan 8.360 nan 0.000 0.506 725 Y N 0.946 121.280 120.300 0.056 0.000 2.314 725 Y HA -0.085 4.464 4.550 -0.002 0.000 0.293 725 Y C 1.759 177.682 175.900 0.039 0.000 1.129 725 Y CA 0.879 59.002 58.100 0.037 0.000 1.201 725 Y CB -0.092 38.382 38.460 0.024 0.000 0.999 725 Y HN -0.047 nan 8.280 nan 0.000 0.541 726 K N 0.138 120.642 120.400 0.173 0.000 2.152 726 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 726 K C 1.834 178.488 176.600 0.091 0.000 1.048 726 K CA 1.687 58.043 56.287 0.115 0.000 0.933 726 K CB -0.362 32.195 32.500 0.095 0.000 0.721 726 K HN 0.361 nan 8.250 nan 0.000 0.447 727 I N 0.660 121.279 120.570 0.082 0.000 2.315 727 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 727 I C 2.357 178.506 176.117 0.054 0.000 1.117 727 I CA 0.736 62.075 61.300 0.063 0.000 1.404 727 I CB -0.379 37.652 38.000 0.052 0.000 1.071 727 I HN 0.244 nan 8.210 nan 0.000 0.419 728 C N 0.609 119.945 119.300 0.060 0.000 2.436 728 C HA -0.121 4.338 4.460 -0.002 0.000 0.277 728 C C 2.898 177.930 174.990 0.069 0.000 1.241 728 C CA 0.659 59.717 59.018 0.067 0.000 1.721 728 C CB -1.177 26.630 27.740 0.112 0.000 2.043 728 C HN 0.422 nan 8.230 nan 0.000 0.472 729 R N 0.562 121.113 120.500 0.084 0.000 2.103 729 R HA -0.116 4.223 4.340 -0.002 0.000 0.242 729 R C 2.440 178.768 176.300 0.046 0.000 1.142 729 R CA 1.774 57.911 56.100 0.062 0.000 0.960 729 R CB -0.838 29.500 30.300 0.063 0.000 0.858 729 R HN 0.672 nan 8.270 nan 0.000 0.439 730 G N 1.101 109.931 108.800 0.049 0.000 2.440 730 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 730 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 730 G C 1.452 176.373 174.900 0.036 0.000 1.154 730 G CA 0.666 45.790 45.100 0.040 0.000 0.767 730 G HN 0.186 nan 8.290 nan 0.000 0.552 731 I N 0.320 120.913 120.570 0.039 0.000 2.226 731 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 731 I C 2.782 178.914 176.117 0.026 0.000 1.100 731 I CA 1.265 62.585 61.300 0.033 0.000 1.374 731 I CB -0.123 37.895 38.000 0.030 0.000 1.057 731 I HN 0.145 nan 8.210 nan 0.000 0.413 732 K N 0.682 121.098 120.400 0.027 0.000 2.155 732 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 732 K C 1.479 178.090 176.600 0.019 0.000 1.052 732 K CA 1.053 57.353 56.287 0.021 0.000 0.948 732 K CB -0.080 32.434 32.500 0.024 0.000 0.728 732 K HN 0.379 nan 8.250 nan 0.000 0.448 733 E N -0.108 120.104 120.200 0.021 0.000 2.494 733 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 733 E C 0.771 177.381 176.600 0.016 0.000 1.074 733 E CA 0.241 56.651 56.400 0.017 0.000 0.867 733 E CB 0.307 30.017 29.700 0.017 0.000 0.924 733 E HN 0.470 nan 8.360 nan 0.000 0.502 734 G N 2.171 110.982 108.800 0.018 0.000 2.184 734 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.264 734 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.264 734 G C 1.170 176.082 174.900 0.019 0.000 0.975 734 G CA 0.791 45.901 45.100 0.017 0.000 0.642 734 G HN 0.274 nan 8.290 nan 0.000 0.536 735 R N 0.204 120.716 120.500 0.020 0.000 2.092 735 R HA 0.221 4.560 4.340 -0.002 0.000 0.231 735 R C 1.168 177.483 176.300 0.025 0.000 1.119 735 R CA 1.255 57.367 56.100 0.019 0.000 0.970 735 R CB -0.267 30.044 30.300 0.018 0.000 0.864 735 R HN 0.457 nan 8.270 nan 0.000 0.440 736 L N 0.755 121.998 121.223 0.032 0.000 2.296 736 L HA 0.340 4.679 4.340 -0.002 0.000 0.286 736 L C 0.664 177.560 176.870 0.043 0.000 1.023 736 L CA -0.057 54.809 54.840 0.042 0.000 0.812 736 L CB 1.995 44.085 42.059 0.051 0.000 1.223 736 L HN 0.269 nan 8.230 nan 0.000 0.421 737 T N -1.798 112.783 114.554 0.045 0.000 2.966 737 T HA 0.171 4.520 4.350 -0.002 0.000 0.254 737 T C 0.714 175.449 174.700 0.057 0.000 0.961 737 T CA -0.335 61.792 62.100 0.045 0.000 0.915 737 T CB 0.278 69.166 68.868 0.033 0.000 1.186 737 T HN 0.309 nan 8.240 nan 0.000 0.505 738 K N 2.590 123.026 120.400 0.059 0.000 2.258 738 K HA 0.391 4.710 4.320 -0.002 0.000 0.264 738 K C -2.735 173.924 176.600 0.098 0.000 1.007 738 K CA -1.819 54.505 56.287 0.063 0.000 0.941 738 K CB 0.093 32.622 32.500 0.048 0.000 0.966 738 K HN 0.143 nan 8.250 nan 0.000 0.480 739 P HA 0.030 nan 4.420 nan 0.000 0.263 739 P C -0.792 176.601 177.300 0.155 0.000 1.195 739 P CA 0.480 63.683 63.100 0.172 0.000 0.762 739 P CB 0.292 32.011 31.700 0.032 0.000 0.799 740 I N 3.395 124.109 120.570 0.239 0.000 2.406 740 I HA 0.266 4.435 4.170 -0.002 0.000 0.290 740 I C -0.275 175.986 176.117 0.240 0.000 0.999 740 I CA -1.006 60.404 61.300 0.183 0.000 1.124 740 I CB 1.938 40.022 38.000 0.140 0.000 1.289 740 I HN -0.019 nan 8.210 nan 0.000 0.441 741 V N 5.686 125.695 119.914 0.159 0.000 2.435 741 V HA 0.412 4.531 4.120 -0.002 0.000 0.290 741 V C -0.450 175.715 176.094 0.119 0.000 1.030 741 V CA -0.433 61.963 62.300 0.160 0.000 0.881 741 V CB 1.648 33.521 31.823 0.083 0.000 0.983 741 V HN 0.872 nan 8.190 nan 0.000 0.445 742 C N 6.507 125.889 119.300 0.135 0.000 2.686 742 C HA 0.712 5.170 4.460 -0.002 0.000 0.318 742 C C -1.568 173.543 174.990 0.201 0.000 1.160 742 C CA -0.630 58.451 59.018 0.105 0.000 1.396 742 C CB 1.176 28.936 27.740 0.034 0.000 1.924 742 C HN 1.035 nan 8.230 nan 0.000 0.471 743 W N 6.348 127.648 121.300 0.000 0.000 2.781 743 W HA 0.574 5.234 4.660 -0.001 0.000 0.333 743 W C -1.574 174.970 176.519 0.043 0.000 1.047 743 W CA -0.616 56.746 57.345 0.029 0.000 1.236 743 W CB 1.681 31.171 29.460 0.050 0.000 1.394 743 W HN 0.759 nan 8.180 nan 0.000 0.466 744 C N 8.045 126.854 119.300 -0.818 0.000 2.265 744 C HA 0.349 4.808 4.460 -0.002 0.000 0.332 744 C C 1.188 175.666 174.990 -0.853 0.000 1.248 744 C CA -0.631 58.011 59.018 -0.628 0.000 1.727 744 C CB -1.075 26.410 27.740 -0.425 0.000 2.348 744 C HN 0.483 nan 8.230 nan 0.000 0.519 745 I N 1.406 121.784 120.570 -0.321 0.000 2.823 745 I HA 0.656 4.825 4.170 -0.002 0.000 0.290 745 I C 0.933 177.007 176.117 -0.071 0.000 1.091 745 I CA 0.749 62.017 61.300 -0.054 0.000 1.365 745 I CB 0.399 38.463 38.000 0.108 0.000 1.427 745 I HN 0.861 nan 8.210 nan 0.000 0.583 746 G N 2.461 111.263 108.800 0.004 0.000 2.138 746 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.193 746 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.193 746 G C 0.605 175.499 174.900 -0.009 0.000 0.998 746 G CA 0.304 45.401 45.100 -0.005 0.000 0.668 746 G HN 1.129 nan 8.290 nan 0.000 0.516 747 T N -2.131 112.431 114.554 0.014 0.000 2.881 747 T HA -0.140 4.209 4.350 -0.002 0.000 0.270 747 T C 2.612 177.341 174.700 0.049 0.000 1.068 747 T CA 2.237 64.353 62.100 0.027 0.000 1.131 747 T CB -0.878 68.062 68.868 0.121 0.000 0.871 747 T HN 1.531 nan 8.240 nan 0.000 0.479 748 C N 1.816 121.151 119.300 0.058 0.000 2.546 748 C HA 0.706 5.165 4.460 -0.002 0.000 0.275 748 C C 1.855 176.862 174.990 0.028 0.000 1.393 748 C CA -1.217 57.829 59.018 0.047 0.000 1.703 748 C CB -2.180 25.588 27.740 0.047 0.000 1.710 748 C HN 0.605 nan 8.230 nan 0.000 0.581 749 A N 1.346 124.177 122.820 0.019 0.000 3.125 749 A HA 0.323 4.642 4.320 -0.002 0.000 0.272 749 A C 1.029 178.621 177.584 0.013 0.000 1.976 749 A CA 0.745 52.789 52.037 0.012 0.000 1.502 749 A CB -0.897 18.106 19.000 0.005 0.000 0.959 749 A HN 0.665 nan 8.150 nan 0.000 0.608 750 T N 1.119 115.682 114.554 0.016 0.000 3.252 750 T HA 0.360 4.709 4.350 -0.002 0.000 0.286 750 T C 0.332 175.039 174.700 0.012 0.000 1.013 750 T CA 0.064 62.172 62.100 0.015 0.000 0.914 750 T CB -0.422 68.457 68.868 0.018 0.000 1.131 750 T HN 0.606 nan 8.240 nan 0.000 0.529 768 A N 1.725 124.554 122.820 0.014 0.000 1.917 768 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 768 A C 1.726 179.336 177.584 0.043 0.000 1.182 768 A CA 2.766 54.816 52.037 0.022 0.000 0.633 768 A CB -0.665 18.343 19.000 0.014 0.000 0.819 768 A HN 0.893 nan 8.150 nan 0.000 0.448 769 S N -0.406 115.320 115.700 0.045 0.000 2.474 769 S HA -0.098 4.371 4.470 -0.002 0.000 0.235 769 S C 1.331 176.049 174.600 0.197 0.000 0.997 769 S CA 1.203 59.465 58.200 0.103 0.000 0.949 769 S CB -0.374 62.812 63.200 -0.023 0.000 0.766 769 S HN 0.692 nan 8.310 nan 0.000 0.517 770 E N 1.816 122.085 120.200 0.115 0.000 2.478 770 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 770 E C 0.662 177.293 176.600 0.052 0.000 1.045 770 E CA 0.518 56.980 56.400 0.103 0.000 0.868 770 E CB 0.047 29.786 29.700 0.064 0.000 0.885 770 E HN 0.787 nan 8.360 nan 0.000 0.505 771 T N -2.042 112.534 114.554 0.037 0.000 2.860 771 T HA 0.285 4.634 4.350 -0.002 0.000 0.299 771 T C 1.316 175.992 174.700 -0.040 0.000 1.045 771 T CA -0.026 62.074 62.100 -0.000 0.000 1.071 771 T CB 1.743 70.613 68.868 0.002 0.000 0.985 771 T HN -0.011 nan 8.240 nan 0.000 0.537 772 A N 1.966 124.736 122.820 -0.083 0.000 1.933 772 A HA 0.010 4.328 4.320 -0.002 0.000 0.218 772 A C 2.401 179.867 177.584 -0.196 0.000 1.175 772 A CA 1.610 53.540 52.037 -0.179 0.000 0.628 772 A CB -1.182 17.677 19.000 -0.234 0.000 0.814 772 A HN 0.774 nan 8.150 nan 0.000 0.444 773 V N -0.197 119.649 119.914 -0.114 0.000 2.295 773 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 773 V C 3.048 179.114 176.094 -0.046 0.000 1.049 773 V CA 2.093 64.349 62.300 -0.072 0.000 1.024 773 V CB -1.249 30.565 31.823 -0.015 0.000 0.648 773 V HN 0.615 nan 8.190 nan 0.000 0.447 774 A N -0.653 122.159 122.820 -0.013 0.000 1.930 774 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 774 A C 2.302 179.897 177.584 0.018 0.000 1.175 774 A CA 1.654 53.712 52.037 0.034 0.000 0.627 774 A CB -0.357 18.694 19.000 0.084 0.000 0.815 774 A HN 0.540 nan 8.150 nan 0.000 0.443 775 K N -0.271 120.089 120.400 -0.067 0.000 2.025 775 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 775 K C 1.689 178.173 176.600 -0.193 0.000 1.049 775 K CA 1.185 57.339 56.287 -0.223 0.000 0.933 775 K CB -0.256 32.072 32.500 -0.288 0.000 0.714 775 K HN 0.360 nan 8.250 nan 0.000 0.438 776 N N 1.357 119.945 118.700 -0.187 0.000 2.094 776 N HA -0.219 4.519 4.740 -0.002 0.000 0.191 776 N C 1.887 177.366 175.510 -0.051 0.000 1.023 776 N CA 1.420 54.381 53.050 -0.149 0.000 0.857 776 N CB -0.198 38.157 38.487 -0.219 0.000 1.013 776 N HN 0.201 nan 8.380 nan 0.000 0.426 777 Q N 0.472 120.255 119.800 -0.029 0.000 2.083 777 Q HA 0.142 4.481 4.340 -0.002 0.000 0.198 777 Q C 1.890 177.898 176.000 0.012 0.000 0.969 777 Q CA 1.505 57.313 55.803 0.009 0.000 0.838 777 Q CB -0.350 28.402 28.738 0.024 0.000 0.900 777 Q HN 0.362 nan 8.270 nan 0.000 0.436 778 A N -0.003 122.827 122.820 0.017 0.000 1.902 778 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 778 A C 2.047 179.635 177.584 0.007 0.000 1.181 778 A CA 1.267 53.337 52.037 0.056 0.000 0.623 778 A CB -0.734 18.368 19.000 0.169 0.000 0.818 778 A HN 0.433 nan 8.150 nan 0.000 0.443 779 L N -0.595 120.598 121.223 -0.050 0.000 2.017 779 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 779 L C 2.627 179.480 176.870 -0.028 0.000 1.073 779 L CA 1.997 56.809 54.840 -0.046 0.000 0.745 779 L CB -0.414 41.607 42.059 -0.063 0.000 0.894 779 L HN 0.475 nan 8.230 nan 0.000 0.432 780 K N 0.571 120.959 120.400 -0.019 0.000 2.063 780 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 780 K C 1.863 178.437 176.600 -0.044 0.000 1.048 780 K CA 1.689 57.959 56.287 -0.029 0.000 0.928 780 K CB 0.003 32.504 32.500 0.001 0.000 0.713 780 K HN 0.330 nan 8.250 nan 0.000 0.442 781 E N -0.448 119.741 120.200 -0.018 0.000 2.268 781 E HA -0.116 4.233 4.350 -0.002 0.000 0.195 781 E C 1.580 178.168 176.600 -0.020 0.000 0.995 781 E CA 0.777 57.168 56.400 -0.014 0.000 0.836 781 E CB 0.059 29.764 29.700 0.009 0.000 0.763 781 E HN 0.436 nan 8.360 nan 0.000 0.491 782 A N -0.007 122.803 122.820 -0.018 0.000 2.218 782 A HA 0.275 4.594 4.320 -0.002 0.000 0.209 782 A C 1.724 179.283 177.584 -0.042 0.000 1.168 782 A CA 0.853 52.882 52.037 -0.013 0.000 0.804 782 A CB 0.030 19.035 19.000 0.009 0.000 0.834 782 A HN 0.328 nan 8.150 nan 0.000 0.482 783 G N -1.909 106.838 108.800 -0.089 0.000 2.192 783 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.193 783 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.193 783 G C 0.120 174.881 174.900 -0.232 0.000 0.999 783 G CA -0.071 44.933 45.100 -0.161 0.000 0.659 783 G HN 0.662 nan 8.290 nan 0.000 0.503 784 V N 1.610 121.445 119.914 -0.133 0.000 2.637 784 V HA 0.460 4.579 4.120 -0.002 0.000 0.296 784 V C 0.731 176.747 176.094 -0.130 0.000 1.046 784 V CA -0.133 62.131 62.300 -0.059 0.000 1.066 784 V CB 0.613 32.443 31.823 0.011 0.000 0.968 784 V HN 0.202 nan 8.190 nan 0.000 0.483 785 F N 3.939 123.909 119.950 0.033 0.000 2.462 785 F HA 0.325 4.851 4.527 -0.001 0.000 0.360 785 F C 0.324 176.156 175.800 0.054 0.000 1.134 785 F CA 0.023 58.045 58.000 0.036 0.000 1.148 785 F CB 0.433 39.449 39.000 0.026 0.000 1.147 785 F HN 0.137 nan 8.300 nan 0.000 0.550 786 V N 6.012 126.029 119.914 0.172 0.000 2.409 786 V HA 0.380 4.499 4.120 -0.002 0.000 0.291 786 V C -1.825 174.386 176.094 0.195 0.000 1.020 786 V CA -1.829 60.590 62.300 0.199 0.000 0.848 786 V CB 1.461 33.383 31.823 0.166 0.000 0.990 786 V HN 0.477 nan 8.190 nan 0.000 0.430 787 P HA 0.239 nan 4.420 nan 0.000 0.274 787 P C 0.420 177.740 177.300 0.034 0.000 1.256 787 P CA -0.627 62.492 63.100 0.032 0.000 0.795 787 P CB 1.036 32.653 31.700 -0.138 0.000 1.038 788 R N 0.107 120.570 120.500 -0.061 0.000 2.193 788 R HA 0.081 4.420 4.340 -0.002 0.000 0.213 788 R C 0.355 176.536 176.300 -0.199 0.000 1.055 788 R CA 0.570 56.660 56.100 -0.015 0.000 0.995 788 R CB -0.164 30.129 30.300 -0.012 0.000 0.893 788 R HN 0.590 nan 8.270 nan 0.000 0.459 789 S N -2.152 113.179 115.700 -0.615 0.000 2.611 789 S HA 0.146 4.615 4.470 -0.002 0.000 0.268 789 S C -0.009 173.859 174.600 -1.219 0.000 1.156 789 S CA -0.910 56.644 58.200 -1.077 0.000 0.817 789 S CB 0.290 63.258 63.200 -0.387 0.000 1.122 789 S HN 0.076 nan 8.310 nan 0.000 0.466 790 F N 1.640 120.769 119.950 -1.368 0.000 2.202 790 F HA -0.040 4.486 4.527 -0.002 0.000 0.301 790 F C 1.855 177.395 175.800 -0.433 0.000 1.082 790 F CA 2.272 59.763 58.000 -0.848 0.000 1.313 790 F CB -0.338 38.419 39.000 -0.406 0.000 1.024 790 F HN 0.814 nan 8.300 nan 0.000 0.495 791 D N 0.432 120.733 120.400 -0.164 0.000 2.228 791 D HA -0.200 4.438 4.640 -0.002 0.000 0.203 791 D C 1.498 177.659 176.300 -0.232 0.000 0.988 791 D CA 1.464 55.392 54.000 -0.119 0.000 0.864 791 D CB -0.133 40.621 40.800 -0.076 0.000 0.928 791 D HN 0.549 nan 8.370 nan 0.000 0.469 792 E N -0.952 119.057 120.200 -0.318 0.000 2.501 792 E HA 0.043 4.392 4.350 -0.002 0.000 0.200 792 E C 1.439 177.855 176.600 -0.307 0.000 1.016 792 E CA -0.308 55.935 56.400 -0.261 0.000 0.921 792 E CB 0.513 30.096 29.700 -0.194 0.000 1.034 792 E HN 0.165 nan 8.360 nan 0.000 0.468 793 L N 0.944 121.880 121.223 -0.479 0.000 1.994 793 L HA -0.045 4.293 4.340 -0.002 0.000 0.208 793 L C 2.144 178.822 176.870 -0.320 0.000 1.071 793 L CA 2.340 56.911 54.840 -0.448 0.000 0.745 793 L CB -0.884 40.738 42.059 -0.728 0.000 0.892 793 L HN 0.147 nan 8.230 nan 0.000 0.431 794 G N -1.170 107.423 108.800 -0.346 0.000 2.440 794 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 794 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 794 G C 1.424 176.227 174.900 -0.161 0.000 1.154 794 G CA 0.916 45.878 45.100 -0.231 0.000 0.767 794 G HN 0.571 nan 8.290 nan 0.000 0.552 795 E N -0.265 119.844 120.200 -0.152 0.000 2.058 795 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 795 E C 2.375 178.925 176.600 -0.082 0.000 0.997 795 E CA 0.812 57.151 56.400 -0.102 0.000 0.801 795 E CB -0.133 29.512 29.700 -0.093 0.000 0.746 795 E HN 0.518 nan 8.360 nan 0.000 0.450 796 I N 0.897 121.413 120.570 -0.090 0.000 2.353 796 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 796 I C 2.144 178.214 176.117 -0.077 0.000 1.119 796 I CA 0.843 62.111 61.300 -0.053 0.000 1.417 796 I CB 0.087 38.083 38.000 -0.006 0.000 1.078 796 I HN 0.082 nan 8.210 nan 0.000 0.421 797 I N 0.597 121.112 120.570 -0.091 0.000 2.151 797 I HA -0.390 3.779 4.170 -0.002 0.000 0.243 797 I C 2.588 178.671 176.117 -0.058 0.000 1.080 797 I CA 1.904 63.151 61.300 -0.088 0.000 1.339 797 I CB -0.535 37.400 38.000 -0.108 0.000 1.039 797 I HN 0.421 nan 8.210 nan 0.000 0.409 798 Q N 0.503 120.270 119.800 -0.056 0.000 2.050 798 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 798 Q C 2.324 178.345 176.000 0.036 0.000 0.980 798 Q CA 2.450 58.252 55.803 -0.001 0.000 0.840 798 Q CB -0.143 28.580 28.738 -0.026 0.000 0.898 798 Q HN 0.411 nan 8.270 nan 0.000 0.424 799 S N -0.815 114.871 115.700 -0.023 0.000 2.356 799 S HA -0.131 4.338 4.470 -0.002 0.000 0.223 799 S C 1.944 176.485 174.600 -0.099 0.000 1.032 799 S CA 1.459 59.633 58.200 -0.042 0.000 1.005 799 S CB -0.427 62.749 63.200 -0.039 0.000 0.867 799 S HN 0.365 nan 8.310 nan 0.000 0.449 800 V N 0.983 120.787 119.914 -0.184 0.000 2.407 800 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 800 V C 2.114 178.116 176.094 -0.154 0.000 1.055 800 V CA 2.118 64.223 62.300 -0.324 0.000 1.049 800 V CB -1.054 30.461 31.823 -0.513 0.000 0.662 800 V HN 0.713 nan 8.190 nan 0.000 0.455 801 Y N 1.435 121.636 120.300 -0.165 0.000 2.089 801 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 801 Y C 2.538 178.385 175.900 -0.088 0.000 1.139 801 Y CA 2.133 60.166 58.100 -0.111 0.000 1.123 801 Y CB -0.381 38.027 38.460 -0.087 0.000 0.980 801 Y HN 0.316 nan 8.280 nan 0.000 0.493 802 E N -0.109 120.013 120.200 -0.129 0.000 2.130 802 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 802 E C 1.716 178.192 176.600 -0.206 0.000 0.998 802 E CA 1.499 57.780 56.400 -0.198 0.000 0.806 802 E CB -0.171 29.503 29.700 -0.043 0.000 0.738 802 E HN 0.561 nan 8.360 nan 0.000 0.459 803 D N 0.267 120.573 120.400 -0.157 0.000 2.178 803 D HA -0.092 4.547 4.640 -0.002 0.000 0.202 803 D C 1.946 178.157 176.300 -0.147 0.000 0.974 803 D CA 0.654 54.578 54.000 -0.127 0.000 0.841 803 D CB -0.036 40.705 40.800 -0.099 0.000 0.953 803 D HN 0.189 nan 8.370 nan 0.000 0.478 804 L N 0.145 121.250 121.223 -0.198 0.000 2.156 804 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 804 L C 2.384 179.119 176.870 -0.225 0.000 1.095 804 L CA 0.384 55.113 54.840 -0.185 0.000 0.770 804 L CB -0.108 41.849 42.059 -0.171 0.000 0.914 804 L HN -0.061 nan 8.230 nan 0.000 0.439 805 V N 0.078 119.785 119.914 -0.346 0.000 2.283 805 V HA -0.218 3.901 4.120 -0.002 0.000 0.243 805 V C 2.727 178.716 176.094 -0.175 0.000 1.039 805 V CA 1.723 63.836 62.300 -0.312 0.000 1.016 805 V CB -0.773 30.788 31.823 -0.436 0.000 0.650 805 V HN 0.452 nan 8.190 nan 0.000 0.449 806 A N 1.632 124.360 122.820 -0.152 0.000 2.024 806 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 806 A C 1.674 179.215 177.584 -0.072 0.000 1.164 806 A CA 2.148 54.128 52.037 -0.094 0.000 0.643 806 A CB -0.727 18.226 19.000 -0.077 0.000 0.806 806 A HN 0.819 nan 8.150 nan 0.000 0.451 807 N N -2.528 116.126 118.700 -0.078 0.000 2.275 807 N HA 0.353 5.092 4.740 -0.002 0.000 0.236 807 N C 0.813 176.292 175.510 -0.052 0.000 1.154 807 N CA 0.812 53.830 53.050 -0.054 0.000 0.866 807 N CB 0.050 38.512 38.487 -0.042 0.000 1.093 807 N HN 0.589 nan 8.380 nan 0.000 0.515 808 G N -0.701 108.061 108.800 -0.064 0.000 2.205 808 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.261 808 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.261 808 G C 0.867 175.737 174.900 -0.050 0.000 0.980 808 G CA 0.466 45.535 45.100 -0.052 0.000 0.632 808 G HN 0.261 nan 8.290 nan 0.000 0.533 809 V N 0.617 120.496 119.914 -0.059 0.000 2.407 809 V HA 0.118 4.237 4.120 -0.002 0.000 0.248 809 V C 1.614 177.678 176.094 -0.051 0.000 1.055 809 V CA 1.862 64.133 62.300 -0.049 0.000 1.049 809 V CB -0.190 31.604 31.823 -0.049 0.000 0.662 809 V HN 0.504 nan 8.190 nan 0.000 0.455 810 I N 0.344 120.865 120.570 -0.083 0.000 2.362 810 I HA 0.311 4.480 4.170 -0.002 0.000 0.289 810 I C -0.896 175.181 176.117 -0.066 0.000 0.994 810 I CA -0.379 60.881 61.300 -0.067 0.000 1.158 810 I CB 1.919 39.854 38.000 -0.107 0.000 1.315 810 I HN -0.151 nan 8.210 nan 0.000 0.451 811 V N 7.795 127.699 119.914 -0.017 0.000 2.277 811 V HA 0.243 4.362 4.120 -0.002 0.000 0.269 811 V C -2.097 174.013 176.094 0.027 0.000 1.036 811 V CA -1.650 60.646 62.300 -0.006 0.000 0.821 811 V CB 0.596 32.420 31.823 0.002 0.000 1.052 811 V HN 0.616 nan 8.190 nan 0.000 0.462 812 P HA 0.170 nan 4.420 nan 0.000 0.258 812 P C 0.318 177.651 177.300 0.055 0.000 1.187 812 P CA 0.452 63.602 63.100 0.084 0.000 0.767 812 P CB 0.467 32.230 31.700 0.104 0.000 0.770 813 A N 4.156 127.008 122.820 0.054 0.000 2.325 813 A HA 0.217 4.536 4.320 -0.002 0.000 0.260 813 A C 0.367 177.972 177.584 0.035 0.000 1.133 813 A CA -0.315 51.746 52.037 0.040 0.000 0.801 813 A CB -0.028 18.996 19.000 0.040 0.000 1.092 813 A HN 0.651 nan 8.150 nan 0.000 0.504 814 Q N 0.498 120.316 119.800 0.030 0.000 2.256 814 Q HA 0.386 4.725 4.340 -0.002 0.000 0.254 814 Q C -0.946 175.073 176.000 0.032 0.000 0.916 814 Q CA -0.737 55.083 55.803 0.027 0.000 0.932 814 Q CB 1.005 29.756 28.738 0.022 0.000 1.207 814 Q HN 0.525 nan 8.270 nan 0.000 0.426 815 E N 2.334 122.554 120.200 0.034 0.000 2.480 815 E HA 0.066 4.415 4.350 -0.002 0.000 0.258 815 E C -0.795 175.836 176.600 0.051 0.000 0.984 815 E CA 0.100 56.529 56.400 0.048 0.000 0.930 815 E CB 1.117 30.845 29.700 0.048 0.000 0.936 815 E HN 0.420 nan 8.360 nan 0.000 0.466 816 V N 6.467 126.426 119.914 0.075 0.000 2.376 816 V HA 0.194 4.313 4.120 -0.002 0.000 0.287 816 V C -2.019 174.106 176.094 0.051 0.000 1.015 816 V CA -1.824 60.505 62.300 0.049 0.000 0.834 816 V CB 1.582 33.424 31.823 0.032 0.000 1.001 816 V HN 0.542 nan 8.190 nan 0.000 0.428 817 P HA 0.131 nan 4.420 nan 0.000 0.267 817 P C -2.456 174.736 177.300 -0.181 0.000 1.195 817 P CA -0.399 62.657 63.100 -0.072 0.000 0.773 817 P CB -0.075 31.584 31.700 -0.068 0.000 0.837 818 P HA 0.334 nan 4.420 nan 0.000 0.281 818 P C -2.382 174.732 177.300 -0.310 0.000 1.264 818 P CA -1.558 61.252 63.100 -0.484 0.000 0.824 818 P CB -0.446 30.733 31.700 -0.869 0.000 1.092 819 P HA -0.037 nan 4.420 nan 0.000 0.277 819 P C 1.254 178.477 177.300 -0.130 0.000 1.269 819 P CA 0.296 63.236 63.100 -0.267 0.000 0.840 819 P CB -0.412 30.964 31.700 -0.540 0.000 1.156 820 T N -1.742 112.810 114.554 -0.004 0.000 2.544 820 T HA -0.028 4.321 4.350 -0.002 0.000 0.264 820 T C 0.776 175.444 174.700 -0.054 0.000 1.096 820 T CA 1.513 63.598 62.100 -0.025 0.000 1.181 820 T CB -0.537 68.290 68.868 -0.068 0.000 0.864 820 T HN 0.382 nan 8.240 nan 0.000 0.415 821 V N 0.000 119.909 119.914 -0.008 0.000 2.409 821 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 821 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 821 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 821 V HN 0.000 nan 8.190 nan 0.000 0.556