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 3mwd_1_B DATA FIRST_RESID 487 DATA SEQUENCE GKSTTLFSRH TKAIVWGXQT RAVQGXLDFD YVCSRDEPSV AAXVYPFTGD DATA SEQUENCE HKQKFYWGHK EILIPVFKNX ADAXRKHPEV DVLINFASLR SAYDSTXETX DATA SEQUENCE NYAQIRTIAI IAEGIPEALT RKLIKKADQK GVTIIGPATV GGIKPGCFKI DATA SEQUENCE GNTGGXLDNI LASKLYRPGS VAYVSRSGGX SNELNNIISR TTDGVYEGVA DATA SEQUENCE IGGDRYPGST FXDHVLRYQD TPGVKXIVVL GEIGGTEEYK ICRGIKEGRL DATA SEQUENCE TKPIVCWCIG TCATXXXXXX XXXXXXXXXX QASETAVAKN QALKEAGVFV DATA SEQUENCE PRSFDELGEI IQSVYEDLVA NGVIVPAQEV PPPT 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 -0.001 0.000 0.244 487 G C 0.000 174.875 174.900 -0.041 0.000 0.946 487 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 488 K N 0.970 121.340 120.400 -0.050 0.000 2.270 488 K HA 0.474 4.793 4.320 -0.001 0.000 0.276 488 K C 0.486 177.046 176.600 -0.067 0.000 1.023 488 K CA -0.275 55.974 56.287 -0.064 0.000 0.955 488 K CB 1.060 33.512 32.500 -0.079 0.000 0.975 488 K HN 0.408 nan 8.250 nan 0.000 0.471 489 S N 1.276 116.931 115.700 -0.076 0.000 2.572 489 S HA -0.005 4.464 4.470 -0.001 0.000 0.279 489 S C 1.197 175.751 174.600 -0.076 0.000 1.341 489 S CA -0.453 57.702 58.200 -0.074 0.000 1.043 489 S CB 1.207 64.351 63.200 -0.092 0.000 0.887 489 S HN 0.567 nan 8.310 nan 0.000 0.516 490 T N 1.920 116.444 114.554 -0.051 0.000 2.894 490 T HA 0.007 4.356 4.350 -0.001 0.000 0.258 490 T C 0.708 175.399 174.700 -0.016 0.000 1.043 490 T CA 0.999 63.080 62.100 -0.032 0.000 1.141 490 T CB 0.041 68.905 68.868 -0.006 0.000 0.873 490 T HN 0.559 nan 8.240 nan 0.000 0.449 491 T N 2.288 116.826 114.554 -0.025 0.000 2.743 491 T HA 0.474 4.823 4.350 -0.001 0.000 0.292 491 T C 0.996 175.613 174.700 -0.139 0.000 0.972 491 T CA -0.288 61.798 62.100 -0.022 0.000 0.967 491 T CB 1.138 70.016 68.868 0.018 0.000 0.926 491 T HN 0.084 nan 8.240 nan 0.000 0.459 492 L N 2.209 123.263 121.223 -0.282 0.000 2.168 492 L HA 0.330 4.670 4.340 -0.001 0.000 0.203 492 L C -0.178 176.201 176.870 -0.817 0.000 1.078 492 L CA 0.871 55.299 54.840 -0.686 0.000 0.780 492 L CB 0.078 41.465 42.059 -1.119 0.000 0.939 492 L HN 0.484 nan 8.230 nan 0.000 0.451 493 F N -1.034 118.907 119.950 -0.015 0.000 2.620 493 F HA 0.577 5.103 4.527 -0.001 0.000 0.320 493 F C 0.219 176.005 175.800 -0.022 0.000 1.069 493 F CA -0.966 56.986 58.000 -0.079 0.000 0.953 493 F CB 1.719 40.703 39.000 -0.027 0.000 1.322 493 F HN -0.194 nan 8.300 nan 0.000 0.479 494 S N -0.193 115.604 115.700 0.162 0.000 2.688 494 S HA 0.415 4.884 4.470 -0.001 0.000 0.275 494 S C 0.182 174.805 174.600 0.038 0.000 1.175 494 S CA -1.084 57.157 58.200 0.067 0.000 0.818 494 S CB 1.706 64.915 63.200 0.016 0.000 1.157 494 S HN 0.790 nan 8.310 nan 0.000 0.482 495 R N -0.220 120.219 120.500 -0.101 0.000 2.328 495 R HA 0.063 4.402 4.340 -0.001 0.000 0.207 495 R C 0.628 176.874 176.300 -0.091 0.000 1.056 495 R CA 1.470 57.500 56.100 -0.117 0.000 1.016 495 R CB -0.868 29.305 30.300 -0.213 0.000 0.872 495 R HN 0.821 nan 8.270 nan 0.000 0.471 496 H N -0.118 118.996 119.070 0.073 0.000 2.652 496 H HA 0.184 4.739 4.556 -0.001 0.000 0.274 496 H C -0.157 175.189 175.328 0.030 0.000 1.021 496 H CA -0.448 55.630 56.048 0.049 0.000 1.187 496 H CB 0.892 30.675 29.762 0.035 0.000 1.505 496 H HN 0.025 nan 8.280 nan 0.000 0.530 497 T N 2.854 117.474 114.554 0.109 0.000 2.908 497 T HA 0.003 4.352 4.350 -0.001 0.000 0.301 497 T C 0.321 175.027 174.700 0.010 0.000 1.019 497 T CA 0.314 62.411 62.100 -0.006 0.000 1.152 497 T CB 0.442 69.189 68.868 -0.203 0.000 0.966 497 T HN 0.120 nan 8.240 nan 0.000 0.540 498 K N 1.912 122.306 120.400 -0.011 0.000 2.270 498 K HA 0.750 5.069 4.320 -0.001 0.000 0.255 498 K C -0.464 176.133 176.600 -0.005 0.000 0.936 498 K CA -0.682 55.612 56.287 0.011 0.000 0.809 498 K CB 2.322 34.831 32.500 0.015 0.000 1.131 498 K HN 0.640 nan 8.250 nan 0.000 0.427 499 A N 3.317 126.168 122.820 0.051 0.000 2.413 499 A HA 0.743 5.062 4.320 -0.001 0.000 0.307 499 A C -0.631 176.982 177.584 0.048 0.000 1.087 499 A CA -0.793 51.293 52.037 0.082 0.000 0.750 499 A CB 0.869 20.022 19.000 0.254 0.000 1.296 499 A HN 0.675 nan 8.150 nan 0.000 0.423 500 I N 1.307 121.909 120.570 0.054 0.000 2.392 500 I HA 0.386 4.555 4.170 -0.001 0.000 0.295 500 I C -0.713 175.482 176.117 0.130 0.000 0.985 500 I CA -0.743 60.586 61.300 0.048 0.000 1.221 500 I CB 1.885 39.897 38.000 0.020 0.000 1.366 500 I HN 0.293 nan 8.210 nan 0.000 0.467 501 V N 5.770 125.767 119.914 0.138 0.000 2.370 501 V HA 0.198 4.317 4.120 -0.001 0.000 0.283 501 V C -0.834 175.427 176.094 0.278 0.000 1.023 501 V CA -0.551 61.890 62.300 0.235 0.000 0.857 501 V CB 1.401 33.341 31.823 0.195 0.000 0.985 501 V HN 0.656 nan 8.190 nan 0.000 0.443 502 W N 5.430 126.842 121.300 0.186 0.000 2.331 502 W HA 0.646 5.305 4.660 -0.002 0.000 0.306 502 W C 0.578 177.251 176.519 0.257 0.000 1.162 502 W CA 1.214 58.677 57.345 0.197 0.000 1.232 502 W CB 1.075 30.633 29.460 0.164 0.000 1.235 502 W HN 0.992 nan 8.180 nan 0.000 0.479 506 T N -2.846 111.700 114.554 -0.013 0.000 2.788 506 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 506 T C 1.673 176.484 174.700 0.185 0.000 1.044 506 T CA 1.318 63.535 62.100 0.194 0.000 1.139 506 T CB 0.250 69.156 68.868 0.064 0.000 0.867 506 T HN 0.354 nan 8.240 nan 0.000 0.454 507 R N 1.235 121.759 120.500 0.040 0.000 2.081 507 R HA 0.066 4.405 4.340 -0.001 0.000 0.235 507 R C 2.706 179.017 176.300 0.017 0.000 1.131 507 R CA 1.318 57.441 56.100 0.039 0.000 0.960 507 R CB -0.728 29.572 30.300 -0.001 0.000 0.856 507 R HN 0.505 nan 8.270 nan 0.000 0.436 508 A N 0.189 122.966 122.820 -0.072 0.000 1.873 508 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 508 A C 2.247 179.798 177.584 -0.054 0.000 1.186 508 A CA 1.462 53.448 52.037 -0.085 0.000 0.616 508 A CB -0.559 18.295 19.000 -0.242 0.000 0.823 508 A HN 0.214 nan 8.150 nan 0.000 0.442 509 V N 0.011 119.876 119.914 -0.082 0.000 2.332 509 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 509 V C 2.764 178.762 176.094 -0.160 0.000 1.055 509 V CA 2.435 64.622 62.300 -0.188 0.000 1.038 509 V CB -0.757 30.820 31.823 -0.409 0.000 0.651 509 V HN 0.714 nan 8.190 nan 0.000 0.450 510 Q N 0.767 120.601 119.800 0.056 0.000 2.167 510 Q HA 0.034 4.373 4.340 -0.001 0.000 0.202 510 Q C 1.428 177.503 176.000 0.124 0.000 0.970 510 Q CA 1.212 57.126 55.803 0.185 0.000 0.855 510 Q CB -0.759 28.177 28.738 0.330 0.000 0.911 510 Q HN 0.651 nan 8.270 nan 0.000 0.438 514 D N 1.004 121.560 120.400 0.261 0.000 2.123 514 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 514 D C 1.675 178.116 176.300 0.235 0.000 0.992 514 D CA 1.757 55.881 54.000 0.208 0.000 0.833 514 D CB -0.092 40.798 40.800 0.149 0.000 0.954 514 D HN 0.288 nan 8.370 nan 0.000 0.455 515 F N 1.857 121.873 119.950 0.110 0.000 2.075 515 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 515 F C 1.798 177.679 175.800 0.135 0.000 1.113 515 F CA 1.472 59.524 58.000 0.087 0.000 1.218 515 F CB -0.015 38.998 39.000 0.021 0.000 0.984 515 F HN -0.210 nan 8.300 nan 0.000 0.472 516 D N -0.501 120.056 120.400 0.261 0.000 2.133 516 D HA -0.277 4.362 4.640 -0.001 0.000 0.195 516 D C 1.953 178.389 176.300 0.227 0.000 0.997 516 D CA 1.862 56.029 54.000 0.279 0.000 0.840 516 D CB -0.898 40.227 40.800 0.541 0.000 0.947 516 D HN 0.464 nan 8.370 nan 0.000 0.452 517 Y N 1.443 121.769 120.300 0.043 0.000 2.163 517 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 517 Y C 2.238 177.971 175.900 -0.278 0.000 1.136 517 Y CA 1.097 58.970 58.100 -0.377 0.000 1.147 517 Y CB -0.260 37.885 38.460 -0.526 0.000 0.987 517 Y HN -0.208 nan 8.280 nan 0.000 0.509 518 V N -1.246 118.563 119.914 -0.176 0.000 2.759 518 V HA -0.290 3.829 4.120 -0.001 0.000 0.256 518 V C 2.149 178.057 176.094 -0.310 0.000 1.080 518 V CA 1.555 63.689 62.300 -0.277 0.000 1.101 518 V CB -0.976 30.744 31.823 -0.172 0.000 0.698 518 V HN 0.595 nan 8.190 nan 0.000 0.477 519 C N -0.107 118.992 119.300 -0.334 0.000 2.576 519 C HA 0.129 4.588 4.460 -0.001 0.000 0.267 519 C C 1.745 176.627 174.990 -0.180 0.000 1.364 519 C CA 0.337 59.190 59.018 -0.276 0.000 1.723 519 C CB -1.437 26.046 27.740 -0.429 0.000 1.778 519 C HN 0.707 nan 8.230 nan 0.000 0.572 520 S N 0.112 115.666 115.700 -0.243 0.000 3.641 520 S HA -0.192 4.277 4.470 -0.001 0.000 0.346 520 S C 0.274 174.851 174.600 -0.039 0.000 1.074 520 S CA 0.421 58.500 58.200 -0.203 0.000 1.026 520 S CB -1.228 61.873 63.200 -0.166 0.000 0.908 520 S HN 0.763 nan 8.310 nan 0.000 0.479 521 R N 0.847 121.384 120.500 0.061 0.000 2.756 521 R HA 0.054 4.393 4.340 -0.001 0.000 0.264 521 R C 1.014 177.494 176.300 0.300 0.000 1.026 521 R CA 0.020 56.237 56.100 0.195 0.000 1.121 521 R CB 0.220 30.699 30.300 0.297 0.000 0.999 521 R HN 0.225 nan 8.270 nan 0.000 0.449 522 D N 1.414 121.968 120.400 0.256 0.000 2.183 522 D HA -0.057 4.582 4.640 -0.001 0.000 0.203 522 D C -0.106 176.375 176.300 0.301 0.000 0.969 522 D CA 1.556 55.712 54.000 0.260 0.000 0.842 522 D CB 0.364 41.277 40.800 0.189 0.000 0.957 522 D HN 0.487 nan 8.370 nan 0.000 0.484 523 E N -0.585 119.704 120.200 0.148 0.000 2.390 523 E HA 0.342 4.691 4.350 -0.001 0.000 0.277 523 E C -2.698 173.590 176.600 -0.520 0.000 0.939 523 E CA -2.074 54.188 56.400 -0.230 0.000 0.769 523 E CB 2.659 32.283 29.700 -0.128 0.000 1.251 523 E HN -0.211 nan 8.360 nan 0.000 0.450 524 P HA -0.089 nan 4.420 nan 0.000 0.266 524 P C 0.444 177.609 177.300 -0.226 0.000 1.193 524 P CA 0.382 63.059 63.100 -0.705 0.000 0.770 524 P CB 0.525 31.841 31.700 -0.639 0.000 0.836 525 S N 0.532 116.211 115.700 -0.035 0.000 2.528 525 S HA 0.067 4.536 4.470 -0.001 0.000 0.219 525 S C 0.528 175.195 174.600 0.111 0.000 0.985 525 S CA 0.078 58.360 58.200 0.136 0.000 0.914 525 S CB -0.208 63.203 63.200 0.352 0.000 0.776 525 S HN 0.195 nan 8.310 nan 0.000 0.526 526 V N 2.078 121.980 119.914 -0.020 0.000 2.347 526 V HA 0.698 4.817 4.120 -0.001 0.000 0.280 526 V C 0.967 176.985 176.094 -0.127 0.000 1.021 526 V CA -0.047 62.217 62.300 -0.059 0.000 0.847 526 V CB 0.744 32.480 31.823 -0.145 0.000 0.990 526 V HN 0.422 nan 8.190 nan 0.000 0.444 527 A N 4.036 126.777 122.820 -0.131 0.000 2.044 527 A HA 0.806 5.126 4.320 -0.001 0.000 0.213 527 A C 0.963 178.336 177.584 -0.351 0.000 1.169 527 A CA 0.953 52.853 52.037 -0.229 0.000 0.724 527 A CB 0.225 19.080 19.000 -0.241 0.000 0.840 527 A HN 1.252 nan 8.150 nan 0.000 0.463 531 Y N 7.406 127.421 120.300 -0.476 0.000 2.274 531 Y HA 0.518 5.067 4.550 -0.001 0.000 0.323 531 Y C -2.333 173.353 175.900 -0.358 0.000 1.171 531 Y CA -1.746 56.019 58.100 -0.558 0.000 1.163 531 Y CB 3.125 41.432 38.460 -0.254 0.000 1.183 531 Y HN 0.461 nan 8.280 nan 0.000 0.424 532 P HA -0.017 nan 4.420 nan 0.000 0.233 532 P C 0.805 177.702 177.300 -0.672 0.000 1.167 532 P CA 1.045 63.788 63.100 -0.596 0.000 0.770 532 P CB 0.016 31.355 31.700 -0.602 0.000 0.837 533 F N 0.710 120.269 119.950 -0.651 0.000 2.797 533 F HA 0.086 4.612 4.527 -0.002 0.000 0.302 533 F C 1.327 176.984 175.800 -0.239 0.000 1.130 533 F CA 0.353 58.069 58.000 -0.475 0.000 1.387 533 F CB -0.276 38.331 39.000 -0.655 0.000 1.107 533 F HN -0.056 nan 8.300 nan 0.000 0.577 534 T N -3.084 111.449 114.554 -0.036 0.000 2.841 534 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 534 T C 0.102 174.840 174.700 0.062 0.000 1.166 534 T CA -0.793 61.348 62.100 0.067 0.000 1.007 534 T CB 1.270 70.238 68.868 0.167 0.000 1.253 534 T HN -0.015 nan 8.240 nan 0.000 0.511 535 G N -0.032 108.808 108.800 0.067 0.000 2.562 535 G HA2 0.504 4.463 3.960 -0.001 0.000 0.275 535 G HA3 0.504 4.463 3.960 -0.001 0.000 0.275 535 G C -0.543 174.446 174.900 0.148 0.000 1.196 535 G CA -0.609 44.532 45.100 0.069 0.000 0.908 535 G HN 0.768 nan 8.290 nan 0.000 0.524 536 D N 0.422 120.862 120.400 0.067 0.000 2.383 536 D HA 0.282 4.921 4.640 -0.001 0.000 0.233 536 D C 0.878 177.236 176.300 0.095 0.000 1.233 536 D CA 1.319 55.305 54.000 -0.024 0.000 0.881 536 D CB 0.311 41.052 40.800 -0.100 0.000 1.212 536 D HN 0.709 nan 8.370 nan 0.000 0.467 537 H N -2.978 115.984 119.070 -0.180 0.000 2.837 537 H HA 0.196 4.751 4.556 -0.002 0.000 0.255 537 H C -1.453 173.784 175.328 -0.153 0.000 1.434 537 H CA -0.907 55.062 56.048 -0.133 0.000 1.113 537 H CB 0.398 30.112 29.762 -0.080 0.000 1.757 537 H HN 0.251 nan 8.280 nan 0.000 0.469 538 K N 0.608 120.972 120.400 -0.060 0.000 2.328 538 K HA 0.455 4.774 4.320 -0.001 0.000 0.246 538 K C -0.834 175.760 176.600 -0.009 0.000 0.955 538 K CA -0.940 55.278 56.287 -0.116 0.000 0.817 538 K CB 2.928 35.389 32.500 -0.065 0.000 1.208 538 K HN 0.549 nan 8.250 nan 0.000 0.432 539 Q N 1.340 121.109 119.800 -0.051 0.000 2.365 539 Q HA 0.234 4.573 4.340 -0.001 0.000 0.269 539 Q C -1.426 174.442 176.000 -0.219 0.000 1.061 539 Q CA -0.642 55.096 55.803 -0.109 0.000 0.816 539 Q CB 1.988 30.681 28.738 -0.074 0.000 1.325 539 Q HN 0.432 nan 8.270 nan 0.000 0.446 540 K N 3.197 123.357 120.400 -0.399 0.000 2.227 540 K HA 0.429 4.748 4.320 -0.001 0.000 0.280 540 K C -1.359 174.804 176.600 -0.729 0.000 1.041 540 K CA -0.069 55.971 56.287 -0.412 0.000 0.905 540 K CB 0.401 32.720 32.500 -0.302 0.000 1.068 540 K HN 0.517 nan 8.250 nan 0.000 0.470 541 F N 2.404 122.189 119.950 -0.274 0.000 2.664 541 F HA 0.394 4.920 4.527 -0.002 0.000 0.329 541 F C -0.943 174.566 175.800 -0.484 0.000 1.090 541 F CA -0.935 56.928 58.000 -0.229 0.000 0.978 541 F CB 1.262 40.227 39.000 -0.058 0.000 1.378 541 F HN 0.350 nan 8.300 nan 0.000 0.495 542 Y N 0.515 120.997 120.300 0.303 0.000 2.341 542 Y HA 0.190 4.739 4.550 -0.001 0.000 0.338 542 Y C -0.803 175.256 175.900 0.265 0.000 0.965 542 Y CA -1.122 57.103 58.100 0.209 0.000 1.108 542 Y CB 1.657 40.181 38.460 0.106 0.000 1.180 542 Y HN 0.556 nan 8.280 nan 0.000 0.458 543 W N 6.396 127.768 121.300 0.120 0.000 2.296 543 W HA 0.451 5.111 4.660 -0.001 0.000 0.333 543 W C 0.225 176.695 176.519 -0.083 0.000 0.931 543 W CA -0.072 57.307 57.345 0.057 0.000 1.538 543 W CB 0.333 29.845 29.460 0.087 0.000 1.417 543 W HN 0.870 nan 8.180 nan 0.000 0.380 544 G N 3.201 111.579 108.800 -0.702 0.000 2.514 544 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.265 544 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.265 544 G C 0.434 175.060 174.900 -0.457 0.000 1.150 544 G CA 0.590 44.907 45.100 -1.305 0.000 0.959 544 G HN 0.732 nan 8.290 nan 0.000 0.556 545 H N 1.358 120.237 119.070 -0.318 0.000 2.551 545 H HA 0.181 4.736 4.556 -0.002 0.000 0.266 545 H C 1.622 176.979 175.328 0.050 0.000 0.964 545 H CA 0.641 56.617 56.048 -0.120 0.000 1.180 545 H CB 0.257 29.956 29.762 -0.104 0.000 1.408 545 H HN 0.441 nan 8.280 nan 0.000 0.563 546 K N 1.786 122.298 120.400 0.186 0.000 2.295 546 K HA 0.006 4.325 4.320 -0.001 0.000 0.270 546 K C -0.307 176.463 176.600 0.283 0.000 1.011 546 K CA -0.202 56.217 56.287 0.220 0.000 0.953 546 K CB 0.890 33.516 32.500 0.209 0.000 0.956 546 K HN 0.133 nan 8.250 nan 0.000 0.477 547 E N 4.336 124.641 120.200 0.175 0.000 2.175 547 E HA 0.345 4.695 4.350 -0.001 0.000 0.278 547 E C -0.766 175.810 176.600 -0.041 0.000 0.969 547 E CA -0.789 55.579 56.400 -0.054 0.000 0.796 547 E CB 0.784 30.465 29.700 -0.031 0.000 1.104 547 E HN 0.572 nan 8.360 nan 0.000 0.395 548 I N 0.910 121.422 120.570 -0.097 0.000 3.074 548 I HA 0.517 4.686 4.170 -0.001 0.000 0.310 548 I C -1.480 174.627 176.117 -0.016 0.000 1.153 548 I CA -1.236 60.060 61.300 -0.007 0.000 0.993 548 I CB 1.765 39.798 38.000 0.056 0.000 1.237 548 I HN 0.377 nan 8.210 nan 0.000 0.443 549 L N 4.170 125.399 121.223 0.010 0.000 2.341 549 L HA 0.596 4.935 4.340 -0.001 0.000 0.278 549 L C -0.779 176.124 176.870 0.055 0.000 1.005 549 L CA -0.666 54.186 54.840 0.020 0.000 0.818 549 L CB 2.152 44.203 42.059 -0.013 0.000 1.259 549 L HN 0.519 nan 8.230 nan 0.000 0.418 550 I N 4.604 125.241 120.570 0.112 0.000 2.378 550 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 550 I C -2.168 173.940 176.117 -0.016 0.000 0.992 550 I CA -2.035 59.306 61.300 0.068 0.000 1.154 550 I CB 2.290 40.346 38.000 0.094 0.000 1.315 550 I HN 0.297 nan 8.210 nan 0.000 0.448 551 P HA 0.151 nan 4.420 nan 0.000 0.275 551 P C -0.833 176.284 177.300 -0.305 0.000 1.227 551 P CA -0.203 62.754 63.100 -0.238 0.000 0.781 551 P CB 0.977 32.565 31.700 -0.187 0.000 0.906 552 V N 4.142 123.724 119.914 -0.552 0.000 2.409 552 V HA 0.386 4.505 4.120 -0.001 0.000 0.291 552 V C -0.195 175.599 176.094 -0.500 0.000 1.020 552 V CA -0.327 61.702 62.300 -0.452 0.000 0.848 552 V CB 0.372 31.765 31.823 -0.717 0.000 0.990 552 V HN 0.350 nan 8.190 nan 0.000 0.430 553 F N 2.793 122.675 119.950 -0.113 0.000 2.422 553 F HA 0.476 5.002 4.527 -0.002 0.000 0.333 553 F C 1.260 177.019 175.800 -0.069 0.000 1.095 553 F CA -0.567 57.392 58.000 -0.067 0.000 1.038 553 F CB 1.866 40.839 39.000 -0.046 0.000 1.156 553 F HN 0.395 nan 8.300 nan 0.000 0.483 554 K N 0.854 121.327 120.400 0.121 0.000 2.116 554 K HA 0.009 4.328 4.320 -0.001 0.000 0.203 554 K C 0.164 176.768 176.600 0.006 0.000 1.052 554 K CA 0.881 57.182 56.287 0.023 0.000 0.952 554 K CB 0.161 32.672 32.500 0.018 0.000 0.729 554 K HN 0.573 nan 8.250 nan 0.000 0.446 558 D N 1.770 122.077 120.400 -0.155 0.000 2.104 558 D HA 0.118 4.757 4.640 -0.001 0.000 0.194 558 D C 1.510 177.400 176.300 -0.683 0.000 0.994 558 D CA 1.471 55.324 54.000 -0.245 0.000 0.830 558 D CB -0.622 40.175 40.800 -0.004 0.000 0.959 558 D HN 0.686 nan 8.370 nan 0.000 0.452 562 K N 0.083 120.365 120.400 -0.196 0.000 2.432 562 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 562 K C -0.074 176.208 176.600 -0.529 0.000 1.038 562 K CA 0.789 56.897 56.287 -0.299 0.000 0.986 562 K CB 0.225 32.567 32.500 -0.263 0.000 0.782 562 K HN 0.239 nan 8.250 nan 0.000 0.485 563 H N -0.161 118.842 119.070 -0.112 0.000 2.379 563 H HA 0.128 4.683 4.556 -0.001 0.000 0.229 563 H C -2.144 173.149 175.328 -0.059 0.000 1.423 563 H CA -1.626 54.379 56.048 -0.071 0.000 1.375 563 H CB 0.987 30.705 29.762 -0.072 0.000 1.592 563 H HN 0.038 nan 8.280 nan 0.000 0.507 564 P HA -0.156 nan 4.420 nan 0.000 0.225 564 P C 1.344 178.657 177.300 0.021 0.000 1.148 564 P CA 0.972 64.078 63.100 0.010 0.000 0.779 564 P CB 0.427 32.122 31.700 -0.009 0.000 0.780 565 E N 0.063 120.283 120.200 0.033 0.000 2.358 565 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 565 E C 0.495 177.112 176.600 0.027 0.000 1.010 565 E CA 0.206 56.622 56.400 0.028 0.000 0.856 565 E CB -0.893 28.826 29.700 0.031 0.000 0.795 565 E HN 0.048 nan 8.360 nan 0.000 0.504 566 V N 4.229 124.165 119.914 0.036 0.000 2.521 566 V HA -0.016 4.103 4.120 -0.001 0.000 0.286 566 V C 0.576 176.672 176.094 0.005 0.000 1.034 566 V CA 0.798 63.107 62.300 0.015 0.000 1.045 566 V CB 1.029 32.858 31.823 0.009 0.000 0.974 566 V HN 0.322 nan 8.190 nan 0.000 0.480 567 D N 3.460 123.854 120.400 -0.011 0.000 2.540 567 D HA 0.124 4.763 4.640 -0.001 0.000 0.229 567 D C -0.315 175.970 176.300 -0.024 0.000 1.250 567 D CA 0.012 54.002 54.000 -0.017 0.000 0.817 567 D CB 0.732 41.516 40.800 -0.027 0.000 1.060 567 D HN 0.272 nan 8.370 nan 0.000 0.508 568 V N 1.130 121.036 119.914 -0.013 0.000 2.638 568 V HA 0.441 4.560 4.120 -0.001 0.000 0.306 568 V C -0.864 175.273 176.094 0.071 0.000 1.052 568 V CA -0.961 61.354 62.300 0.024 0.000 0.885 568 V CB 2.447 34.259 31.823 -0.018 0.000 0.999 568 V HN 0.220 nan 8.190 nan 0.000 0.424 569 L N 5.703 126.981 121.223 0.092 0.000 2.341 569 L HA 0.690 5.029 4.340 -0.001 0.000 0.278 569 L C -0.981 175.968 176.870 0.132 0.000 1.005 569 L CA -0.331 54.576 54.840 0.111 0.000 0.818 569 L CB 1.457 43.567 42.059 0.086 0.000 1.259 569 L HN 0.586 nan 8.230 nan 0.000 0.418 570 I N 4.666 125.334 120.570 0.163 0.000 2.330 570 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 570 I C -0.457 175.721 176.117 0.101 0.000 1.001 570 I CA -0.436 60.925 61.300 0.102 0.000 1.193 570 I CB 1.295 39.376 38.000 0.135 0.000 1.345 570 I HN 0.560 nan 8.210 nan 0.000 0.461 571 N N 6.404 125.091 118.700 -0.023 0.000 2.527 571 N HA 0.254 4.994 4.740 -0.001 0.000 0.236 571 N C -0.197 175.290 175.510 -0.037 0.000 0.999 571 N CA -0.258 52.810 53.050 0.029 0.000 0.935 571 N CB 0.455 38.889 38.487 -0.088 0.000 1.132 571 N HN 0.346 nan 8.380 nan 0.000 0.511 572 F N 1.399 121.485 119.950 0.227 0.000 2.692 572 F HA 0.360 4.886 4.527 -0.002 0.000 0.303 572 F C 1.562 177.520 175.800 0.263 0.000 1.114 572 F CA -0.357 57.767 58.000 0.206 0.000 1.361 572 F CB -0.255 38.861 39.000 0.193 0.000 1.063 572 F HN 0.426 nan 8.300 nan 0.000 0.550 573 A N 0.484 123.501 122.820 0.328 0.000 2.547 573 A HA 0.253 4.573 4.320 -0.001 0.000 0.233 573 A C 0.881 178.585 177.584 0.200 0.000 1.067 573 A CA 0.203 52.366 52.037 0.210 0.000 0.763 573 A CB -0.136 18.606 19.000 -0.430 0.000 1.007 573 A HN 0.386 nan 8.150 nan 0.000 0.506 574 S N 1.187 117.036 115.700 0.248 0.000 2.608 574 S HA 0.247 4.716 4.470 -0.001 0.000 0.261 574 S C 1.097 175.761 174.600 0.107 0.000 1.314 574 S CA 0.101 58.404 58.200 0.172 0.000 0.992 574 S CB 0.211 63.517 63.200 0.176 0.000 0.935 574 S HN 1.570 nan 8.310 nan 0.000 0.564 575 L N -1.152 120.122 121.223 0.085 0.000 2.265 575 L HA 0.168 4.507 4.340 -0.001 0.000 0.215 575 L C 2.290 179.200 176.870 0.067 0.000 1.117 575 L CA 1.253 56.130 54.840 0.062 0.000 0.782 575 L CB -0.728 41.361 42.059 0.050 0.000 0.914 575 L HN 0.652 nan 8.230 nan 0.000 0.441 576 R N -0.578 119.972 120.500 0.084 0.000 2.193 576 R HA 0.102 4.441 4.340 -0.001 0.000 0.213 576 R C 1.661 178.029 176.300 0.112 0.000 1.055 576 R CA 0.892 57.048 56.100 0.093 0.000 0.995 576 R CB 0.014 30.374 30.300 0.101 0.000 0.893 576 R HN 0.433 nan 8.270 nan 0.000 0.459 577 S N -0.746 115.018 115.700 0.106 0.000 2.540 577 S HA 0.195 4.664 4.470 -0.001 0.000 0.222 577 S C 1.300 175.846 174.600 -0.091 0.000 1.008 577 S CA 0.128 58.370 58.200 0.070 0.000 0.939 577 S CB 1.037 64.348 63.200 0.184 0.000 0.865 577 S HN 0.366 nan 8.310 nan 0.000 0.499 578 A N 0.310 123.100 122.820 -0.050 0.000 1.929 578 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 578 A C 1.751 179.291 177.584 -0.073 0.000 1.176 578 A CA 1.153 53.122 52.037 -0.114 0.000 0.628 578 A CB -0.688 18.290 19.000 -0.036 0.000 0.816 578 A HN 0.591 nan 8.150 nan 0.000 0.444 579 Y N 1.207 121.457 120.300 -0.083 0.000 2.109 579 Y HA -0.201 4.348 4.550 -0.002 0.000 0.285 579 Y C 1.991 177.852 175.900 -0.064 0.000 1.131 579 Y CA 2.068 60.133 58.100 -0.057 0.000 1.121 579 Y CB -0.268 38.177 38.460 -0.025 0.000 0.987 579 Y HN 0.329 nan 8.280 nan 0.000 0.495 580 D N -0.319 120.020 120.400 -0.102 0.000 2.104 580 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 580 D C 2.427 178.603 176.300 -0.206 0.000 0.994 580 D CA 2.001 55.900 54.000 -0.169 0.000 0.830 580 D CB -0.586 40.223 40.800 0.015 0.000 0.959 580 D HN 0.524 nan 8.370 nan 0.000 0.452 581 S N -0.120 115.435 115.700 -0.241 0.000 2.382 581 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 581 S C 1.407 175.840 174.600 -0.278 0.000 1.027 581 S CA 0.720 58.727 58.200 -0.322 0.000 0.991 581 S CB -0.582 62.107 63.200 -0.851 0.000 0.823 581 S HN 0.066 nan 8.310 nan 0.000 0.469 588 Y N 1.093 121.381 120.300 -0.020 0.000 2.402 588 Y HA 0.601 5.150 4.550 -0.001 0.000 0.332 588 Y C 1.208 177.097 175.900 -0.019 0.000 0.960 588 Y CA -0.649 57.440 58.100 -0.017 0.000 1.228 588 Y CB 1.413 39.865 38.460 -0.013 0.000 1.120 588 Y HN 0.041 nan 8.280 nan 0.000 0.491 589 A N 2.432 125.291 122.820 0.065 0.000 2.172 589 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 589 A C 2.059 179.667 177.584 0.039 0.000 1.154 589 A CA 1.188 53.244 52.037 0.032 0.000 0.701 589 A CB -0.351 18.648 19.000 -0.002 0.000 0.789 589 A HN 0.903 nan 8.150 nan 0.000 0.465 590 Q N -0.180 119.660 119.800 0.066 0.000 2.167 590 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 590 Q C 0.271 176.288 176.000 0.029 0.000 0.970 590 Q CA 0.644 56.472 55.803 0.042 0.000 0.855 590 Q CB -0.477 28.290 28.738 0.048 0.000 0.911 590 Q HN 0.450 nan 8.270 nan 0.000 0.438 591 I N 2.783 123.381 120.570 0.047 0.000 2.406 591 I HA 0.056 4.226 4.170 -0.001 0.000 0.293 591 I C 0.734 176.856 176.117 0.008 0.000 1.101 591 I CA 0.176 61.493 61.300 0.029 0.000 1.334 591 I CB 0.743 38.770 38.000 0.046 0.000 1.421 591 I HN 0.244 nan 8.210 nan 0.000 0.513 592 R N 3.327 123.818 120.500 -0.016 0.000 2.237 592 R HA 0.175 4.514 4.340 -0.001 0.000 0.195 592 R C 0.209 176.479 176.300 -0.050 0.000 0.956 592 R CA 0.366 56.443 56.100 -0.038 0.000 1.029 592 R CB -0.037 30.228 30.300 -0.059 0.000 0.972 592 R HN 0.441 nan 8.270 nan 0.000 0.493 593 T N 1.444 115.974 114.554 -0.040 0.000 2.881 593 T HA 0.610 4.959 4.350 -0.001 0.000 0.290 593 T C -0.262 174.464 174.700 0.044 0.000 1.000 593 T CA -0.428 61.659 62.100 -0.021 0.000 0.978 593 T CB 2.092 70.906 68.868 -0.090 0.000 0.997 593 T HN -0.110 nan 8.240 nan 0.000 0.443 594 I N 2.283 122.884 120.570 0.050 0.000 2.436 594 I HA 0.650 4.819 4.170 -0.001 0.000 0.289 594 I C 0.065 176.225 176.117 0.071 0.000 1.010 594 I CA -1.169 60.165 61.300 0.057 0.000 1.098 594 I CB 1.743 39.754 38.000 0.019 0.000 1.266 594 I HN 0.672 nan 8.210 nan 0.000 0.434 595 A N 7.736 130.601 122.820 0.075 0.000 2.274 595 A HA 0.783 5.103 4.320 -0.001 0.000 0.309 595 A C -0.514 177.045 177.584 -0.042 0.000 1.226 595 A CA -0.373 51.687 52.037 0.038 0.000 0.853 595 A CB 0.339 19.363 19.000 0.041 0.000 1.146 595 A HN 0.695 nan 8.150 nan 0.000 0.518 596 I N 4.424 124.966 120.570 -0.046 0.000 2.354 596 I HA 0.194 4.363 4.170 -0.001 0.000 0.286 596 I C 0.440 176.500 176.117 -0.094 0.000 1.007 596 I CA -0.538 60.717 61.300 -0.075 0.000 1.167 596 I CB 1.317 39.293 38.000 -0.040 0.000 1.320 596 I HN 0.596 nan 8.210 nan 0.000 0.458 597 I N 3.877 124.349 120.570 -0.164 0.000 2.277 597 I HA 0.014 4.183 4.170 -0.001 0.000 0.243 597 I C 1.791 177.882 176.117 -0.043 0.000 1.094 597 I CA 0.657 61.864 61.300 -0.155 0.000 1.393 597 I CB -0.845 36.960 38.000 -0.325 0.000 1.078 597 I HN 0.570 nan 8.210 nan 0.000 0.417 598 A N 2.064 124.876 122.820 -0.013 0.000 2.587 598 A HA -0.084 4.235 4.320 -0.001 0.000 0.235 598 A C 0.564 178.161 177.584 0.022 0.000 1.044 598 A CA 0.247 52.301 52.037 0.028 0.000 0.754 598 A CB -0.360 18.663 19.000 0.039 0.000 0.968 598 A HN 0.463 nan 8.150 nan 0.000 0.509 599 E N 1.083 121.301 120.200 0.030 0.000 2.242 599 E HA 0.477 4.826 4.350 -0.001 0.000 0.275 599 E C 0.854 177.467 176.600 0.022 0.000 1.002 599 E CA 0.267 56.680 56.400 0.022 0.000 0.841 599 E CB 0.653 30.366 29.700 0.022 0.000 1.109 599 E HN 1.492 nan 8.360 nan 0.000 0.394 600 G N 3.898 112.706 108.800 0.013 0.000 2.134 600 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.209 600 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.209 600 G C 0.065 174.973 174.900 0.014 0.000 0.993 600 G CA -0.125 44.982 45.100 0.012 0.000 0.669 600 G HN 0.515 nan 8.290 nan 0.000 0.519 601 I N 1.951 122.532 120.570 0.018 0.000 2.452 601 I HA 0.217 4.386 4.170 -0.001 0.000 0.287 601 I C -1.495 174.629 176.117 0.012 0.000 1.079 601 I CA -1.874 59.440 61.300 0.023 0.000 1.387 601 I CB 0.747 38.772 38.000 0.042 0.000 1.404 601 I HN -0.111 nan 8.210 nan 0.000 0.522 602 P HA -0.058 nan 4.420 nan 0.000 0.263 602 P C 0.438 177.748 177.300 0.015 0.000 1.168 602 P CA 0.294 63.389 63.100 -0.008 0.000 0.759 602 P CB 0.508 32.187 31.700 -0.034 0.000 0.782 603 E N 2.484 122.703 120.200 0.032 0.000 2.097 603 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 603 E C 1.896 178.595 176.600 0.164 0.000 1.000 603 E CA 1.728 58.196 56.400 0.113 0.000 0.804 603 E CB -0.314 29.434 29.700 0.081 0.000 0.740 603 E HN 0.549 nan 8.360 nan 0.000 0.454 604 A N 0.714 123.580 122.820 0.077 0.000 2.015 604 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 604 A C 2.104 179.670 177.584 -0.030 0.000 1.163 604 A CA 0.859 52.911 52.037 0.025 0.000 0.646 604 A CB -0.379 18.615 19.000 -0.011 0.000 0.806 604 A HN 0.126 nan 8.150 nan 0.000 0.448 605 L N -1.092 120.088 121.223 -0.073 0.000 2.095 605 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 605 L C 2.660 179.581 176.870 0.085 0.000 1.080 605 L CA 1.570 56.314 54.840 -0.160 0.000 0.759 605 L CB -0.861 41.005 42.059 -0.320 0.000 0.914 605 L HN 0.293 nan 8.230 nan 0.000 0.439 606 T N -0.543 114.074 114.554 0.104 0.000 2.833 606 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 606 T C 2.003 176.772 174.700 0.116 0.000 1.054 606 T CA 1.056 63.239 62.100 0.138 0.000 1.135 606 T CB -0.168 68.785 68.868 0.141 0.000 0.869 606 T HN 0.280 nan 8.240 nan 0.000 0.466 607 R N 1.027 121.575 120.500 0.080 0.000 2.096 607 R HA -0.025 4.314 4.340 -0.001 0.000 0.235 607 R C 2.477 178.784 176.300 0.012 0.000 1.127 607 R CA 1.153 57.242 56.100 -0.019 0.000 0.968 607 R CB -0.143 30.089 30.300 -0.113 0.000 0.861 607 R HN 0.396 nan 8.270 nan 0.000 0.440 608 K N 0.557 120.999 120.400 0.069 0.000 2.097 608 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 608 K C 2.109 178.784 176.600 0.124 0.000 1.050 608 K CA 0.953 57.310 56.287 0.117 0.000 0.938 608 K CB -0.076 32.550 32.500 0.211 0.000 0.718 608 K HN 0.121 nan 8.250 nan 0.000 0.442 609 L N 0.792 122.107 121.223 0.153 0.000 2.017 609 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 609 L C 2.350 179.237 176.870 0.028 0.000 1.073 609 L CA 1.267 56.147 54.840 0.066 0.000 0.745 609 L CB -0.474 41.629 42.059 0.074 0.000 0.894 609 L HN 0.164 nan 8.230 nan 0.000 0.432 610 I N -0.122 120.467 120.570 0.031 0.000 2.179 610 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 610 I C 2.754 178.865 176.117 -0.010 0.000 1.088 610 I CA 1.378 62.681 61.300 0.005 0.000 1.357 610 I CB -0.342 37.656 38.000 -0.003 0.000 1.051 610 I HN 0.263 nan 8.210 nan 0.000 0.409 611 K N 1.521 121.915 120.400 -0.009 0.000 2.032 611 K HA -0.277 4.042 4.320 -0.001 0.000 0.209 611 K C 2.248 178.839 176.600 -0.014 0.000 1.048 611 K CA 1.840 58.117 56.287 -0.017 0.000 0.927 611 K CB -0.083 32.409 32.500 -0.013 0.000 0.712 611 K HN 0.125 nan 8.250 nan 0.000 0.441 612 K N -0.029 120.367 120.400 -0.007 0.000 2.057 612 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 612 K C 2.006 178.592 176.600 -0.022 0.000 1.050 612 K CA 1.157 57.434 56.287 -0.017 0.000 0.935 612 K CB -0.186 32.299 32.500 -0.025 0.000 0.715 612 K HN 0.247 nan 8.250 nan 0.000 0.439 613 A N 1.664 124.472 122.820 -0.020 0.000 1.883 613 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 613 A C 1.655 179.223 177.584 -0.026 0.000 1.186 613 A CA 2.170 54.194 52.037 -0.022 0.000 0.624 613 A CB -0.715 18.275 19.000 -0.017 0.000 0.822 613 A HN 0.402 nan 8.150 nan 0.000 0.444 614 D N -0.458 119.926 120.400 -0.027 0.000 2.144 614 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 614 D C 2.174 178.456 176.300 -0.030 0.000 0.984 614 D CA 1.454 55.436 54.000 -0.031 0.000 0.834 614 D CB -0.465 40.316 40.800 -0.032 0.000 0.955 614 D HN 0.645 nan 8.370 nan 0.000 0.465 615 Q N -0.046 119.738 119.800 -0.027 0.000 2.084 615 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 615 Q C 1.663 177.647 176.000 -0.027 0.000 0.978 615 Q CA 0.928 56.715 55.803 -0.026 0.000 0.844 615 Q CB 0.154 28.877 28.738 -0.024 0.000 0.898 615 Q HN 0.123 nan 8.270 nan 0.000 0.426 616 K N -1.108 119.275 120.400 -0.027 0.000 2.379 616 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 616 K C 0.957 177.540 176.600 -0.027 0.000 1.031 616 K CA 0.807 57.078 56.287 -0.027 0.000 1.037 616 K CB 0.964 33.449 32.500 -0.025 0.000 0.824 616 K HN 0.368 nan 8.250 nan 0.000 0.516 617 G N 1.494 110.276 108.800 -0.030 0.000 2.136 617 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 617 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 617 G C 0.035 174.912 174.900 -0.038 0.000 0.989 617 G CA 0.154 45.233 45.100 -0.035 0.000 0.682 617 G HN 0.107 nan 8.290 nan 0.000 0.522 618 V N 1.162 121.056 119.914 -0.034 0.000 2.465 618 V HA 0.567 4.686 4.120 -0.001 0.000 0.279 618 V C 0.848 176.920 176.094 -0.036 0.000 1.045 618 V CA 0.042 62.323 62.300 -0.032 0.000 0.938 618 V CB 1.668 33.480 31.823 -0.019 0.000 0.986 618 V HN 0.299 nan 8.190 nan 0.000 0.467 619 T N 6.629 121.157 114.554 -0.043 0.000 2.771 619 T HA 0.554 4.903 4.350 -0.001 0.000 0.291 619 T C -0.123 174.577 174.700 0.000 0.000 0.954 619 T CA 0.034 62.110 62.100 -0.040 0.000 1.045 619 T CB 0.368 69.196 68.868 -0.068 0.000 0.917 619 T HN 0.364 nan 8.240 nan 0.000 0.484 620 I N 4.027 124.606 120.570 0.016 0.000 2.354 620 I HA 0.419 4.588 4.170 -0.001 0.000 0.292 620 I C -0.204 175.965 176.117 0.088 0.000 0.989 620 I CA -0.740 60.585 61.300 0.042 0.000 1.188 620 I CB 1.374 39.390 38.000 0.028 0.000 1.342 620 I HN 0.460 nan 8.210 nan 0.000 0.457 621 I N 6.054 126.690 120.570 0.109 0.000 2.330 621 I HA 0.631 4.800 4.170 -0.001 0.000 0.289 621 I C 0.649 176.811 176.117 0.074 0.000 1.001 621 I CA 0.014 61.393 61.300 0.132 0.000 1.193 621 I CB 1.128 39.224 38.000 0.160 0.000 1.345 621 I HN 0.867 nan 8.210 nan 0.000 0.461 622 G N 7.122 115.963 108.800 0.068 0.000 2.396 622 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.254 622 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.254 622 G C -3.205 171.718 174.900 0.038 0.000 1.248 622 G CA -1.093 44.030 45.100 0.038 0.000 1.033 622 G HN 0.374 nan 8.290 nan 0.000 0.502 623 P HA 0.484 nan 4.420 nan 0.000 0.293 623 P C 0.636 177.941 177.300 0.009 0.000 1.298 623 P CA 1.586 64.693 63.100 0.012 0.000 0.757 623 P CB 0.239 31.950 31.700 0.018 0.000 1.262 624 A N -2.323 120.499 122.820 0.004 0.000 2.610 624 A HA -0.098 4.221 4.320 -0.001 0.000 0.299 624 A C 0.372 177.963 177.584 0.012 0.000 1.487 624 A CA 1.464 53.506 52.037 0.008 0.000 0.743 624 A CB -2.579 16.424 19.000 0.006 0.000 1.070 624 A HN 0.611 nan 8.150 nan 0.000 0.439 625 T N -2.021 112.535 114.554 0.004 0.000 2.900 625 T HA 0.483 4.832 4.350 -0.001 0.000 0.303 625 T C 0.835 175.530 174.700 -0.008 0.000 1.142 625 T CA 0.362 62.468 62.100 0.011 0.000 1.007 625 T CB 1.735 70.616 68.868 0.021 0.000 1.156 625 T HN 1.302 nan 8.240 nan 0.000 0.490 626 V N 3.278 123.196 119.914 0.007 0.000 2.809 626 V HA 0.370 4.489 4.120 -0.001 0.000 0.256 626 V C 1.529 177.603 176.094 -0.033 0.000 1.080 626 V CA 2.771 65.070 62.300 -0.001 0.000 1.102 626 V CB -0.730 31.105 31.823 0.020 0.000 0.705 626 V HN 1.318 nan 8.190 nan 0.000 0.475 627 G N -0.990 107.800 108.800 -0.018 0.000 1.819 627 G HA2 0.315 4.274 3.960 -0.001 0.000 0.217 627 G HA3 0.315 4.274 3.960 -0.001 0.000 0.217 627 G C 0.616 175.511 174.900 -0.007 0.000 1.982 627 G CA -0.112 44.974 45.100 -0.023 0.000 1.468 627 G HN 1.760 nan 8.290 nan 0.000 0.474 628 G N -0.787 107.982 108.800 -0.053 0.000 2.336 628 G HA2 0.580 4.539 3.960 -0.001 0.000 0.300 628 G HA3 0.580 4.539 3.960 -0.001 0.000 0.300 628 G C -1.911 172.891 174.900 -0.164 0.000 1.375 628 G CA 0.250 45.312 45.100 -0.062 0.000 0.885 628 G HN 1.714 nan 8.290 nan 0.000 0.599 629 I N -0.483 119.990 120.570 -0.161 0.000 2.775 629 I HA 0.708 4.878 4.170 -0.001 0.000 0.295 629 I C -1.270 174.767 176.117 -0.133 0.000 1.287 629 I CA -0.965 60.194 61.300 -0.235 0.000 1.029 629 I CB 2.158 40.016 38.000 -0.237 0.000 1.282 629 I HN 0.536 nan 8.210 nan 0.000 0.426 630 K N 8.402 128.743 120.400 -0.099 0.000 2.579 630 K HA 0.534 4.853 4.320 -0.001 0.000 0.225 630 K C -2.648 174.000 176.600 0.081 0.000 0.992 630 K CA -1.799 54.487 56.287 -0.002 0.000 1.018 630 K CB 1.308 33.875 32.500 0.111 0.000 1.249 630 K HN 0.194 nan 8.250 nan 0.000 0.489 631 P HA -0.065 nan 4.420 nan 0.000 0.261 631 P C 0.563 177.895 177.300 0.054 0.000 1.173 631 P CA 1.321 64.515 63.100 0.156 0.000 0.760 631 P CB 0.681 32.386 31.700 0.007 0.000 0.783 632 G N 1.259 110.078 108.800 0.031 0.000 2.205 632 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.261 632 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.261 632 G C 0.824 175.726 174.900 0.004 0.000 0.980 632 G CA 0.356 45.419 45.100 -0.061 0.000 0.632 632 G HN 0.572 nan 8.290 nan 0.000 0.533 633 C N -2.439 116.955 119.300 0.156 0.000 2.638 633 C HA 0.757 5.217 4.460 -0.001 0.000 0.470 633 C C 0.068 175.306 174.990 0.414 0.000 1.382 633 C CA 0.700 59.841 59.018 0.205 0.000 2.604 633 C CB 0.241 28.069 27.740 0.147 0.000 2.937 633 C HN 0.712 nan 8.230 nan 0.000 0.556 634 F N 1.465 121.554 119.950 0.232 0.000 2.672 634 F HA 0.519 5.045 4.527 -0.001 0.000 0.311 634 F C -1.239 174.397 175.800 -0.272 0.000 1.113 634 F CA -0.805 57.206 58.000 0.019 0.000 0.996 634 F CB 0.995 39.874 39.000 -0.201 0.000 1.286 634 F HN 0.105 nan 8.300 nan 0.000 0.441 635 K N 6.710 126.417 120.400 -1.156 0.000 2.482 635 K HA 0.637 4.956 4.320 -0.001 0.000 0.251 635 K C -1.773 174.147 176.600 -1.134 0.000 0.936 635 K CA -0.617 54.999 56.287 -1.117 0.000 0.791 635 K CB 1.633 33.289 32.500 -1.407 0.000 1.213 635 K HN 0.683 nan 8.250 nan 0.000 0.428 636 I N 5.194 125.329 120.570 -0.725 0.000 2.363 636 I HA 0.170 4.339 4.170 -0.001 0.000 0.292 636 I C 1.200 177.176 176.117 -0.235 0.000 1.075 636 I CA 0.652 61.693 61.300 -0.432 0.000 1.333 636 I CB 0.344 38.223 38.000 -0.201 0.000 1.415 636 I HN 1.134 nan 8.210 nan 0.000 0.502 637 G N 6.171 114.908 108.800 -0.107 0.000 2.660 637 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.321 637 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.321 637 G C 0.577 175.510 174.900 0.055 0.000 1.246 637 G CA 0.933 46.140 45.100 0.179 0.000 1.000 637 G HN 0.729 nan 8.290 nan 0.000 0.550 638 N N 1.159 119.929 118.700 0.117 0.000 2.461 638 N HA 0.246 4.986 4.740 -0.001 0.000 0.188 638 N C 0.376 175.873 175.510 -0.021 0.000 1.134 638 N CA 0.671 53.748 53.050 0.044 0.000 0.878 638 N CB 0.183 38.723 38.487 0.089 0.000 0.972 638 N HN 0.503 nan 8.380 nan 0.000 0.456 639 T N 0.093 114.601 114.554 -0.076 0.000 2.902 639 T HA 0.254 4.603 4.350 -0.001 0.000 0.301 639 T C 1.394 176.025 174.700 -0.115 0.000 1.012 639 T CA 0.803 62.848 62.100 -0.092 0.000 1.151 639 T CB 0.802 69.588 68.868 -0.136 0.000 0.946 639 T HN 0.454 nan 8.240 nan 0.000 0.542 640 G N 2.116 110.885 108.800 -0.052 0.000 2.157 640 G HA2 0.109 4.068 3.960 -0.001 0.000 0.248 640 G HA3 0.109 4.068 3.960 -0.001 0.000 0.248 640 G C 0.678 175.575 174.900 -0.006 0.000 0.979 640 G CA 0.054 45.134 45.100 -0.034 0.000 0.650 640 G HN 1.732 nan 8.290 nan 0.000 0.529 644 D N 1.299 121.730 120.400 0.052 0.000 2.133 644 D HA -0.250 4.389 4.640 -0.001 0.000 0.192 644 D C 1.406 177.739 176.300 0.055 0.000 1.001 644 D CA 2.478 56.504 54.000 0.043 0.000 0.844 644 D CB 0.172 40.990 40.800 0.031 0.000 0.944 644 D HN 0.378 nan 8.370 nan 0.000 0.447 645 N N -0.517 118.218 118.700 0.058 0.000 2.207 645 N HA -0.073 4.666 4.740 -0.001 0.000 0.182 645 N C 1.991 177.552 175.510 0.085 0.000 1.020 645 N CA 0.593 53.678 53.050 0.058 0.000 0.858 645 N CB -0.105 38.408 38.487 0.044 0.000 0.991 645 N HN 0.056 nan 8.380 nan 0.000 0.427 646 I N 0.973 121.613 120.570 0.117 0.000 2.194 646 I HA -0.265 3.904 4.170 -0.001 0.000 0.246 646 I C 1.991 178.241 176.117 0.220 0.000 1.093 646 I CA 1.177 62.589 61.300 0.186 0.000 1.355 646 I CB -1.123 37.036 38.000 0.264 0.000 1.046 646 I HN 0.308 nan 8.210 nan 0.000 0.413 647 L N 0.288 121.625 121.223 0.190 0.000 2.072 647 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 647 L C 2.803 179.786 176.870 0.188 0.000 1.079 647 L CA 1.162 56.140 54.840 0.231 0.000 0.752 647 L CB -0.713 41.409 42.059 0.105 0.000 0.906 647 L HN 0.152 nan 8.230 nan 0.000 0.436 648 A N -0.778 122.106 122.820 0.106 0.000 1.933 648 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 648 A C 2.253 179.866 177.584 0.048 0.000 1.175 648 A CA 1.975 54.053 52.037 0.068 0.000 0.628 648 A CB -0.409 18.617 19.000 0.043 0.000 0.814 648 A HN 0.365 nan 8.150 nan 0.000 0.444 649 S N -0.756 114.971 115.700 0.045 0.000 2.597 649 S HA 0.193 4.662 4.470 -0.001 0.000 0.224 649 S C 0.146 174.723 174.600 -0.038 0.000 0.955 649 S CA -0.117 58.085 58.200 0.004 0.000 0.933 649 S CB -0.091 63.115 63.200 0.011 0.000 0.788 649 S HN 0.555 nan 8.310 nan 0.000 0.488 650 K N 0.927 121.301 120.400 -0.043 0.000 3.071 650 K HA -0.173 4.146 4.320 -0.001 0.000 0.262 650 K C 0.012 176.369 176.600 -0.404 0.000 0.977 650 K CA 0.306 56.393 56.287 -0.333 0.000 0.721 650 K CB -1.939 30.359 32.500 -0.336 0.000 1.293 650 K HN 0.410 nan 8.250 nan 0.000 0.475 651 L N 0.070 121.227 121.223 -0.110 0.000 2.627 651 L HA -0.035 4.304 4.340 -0.001 0.000 0.233 651 L C 1.644 178.573 176.870 0.099 0.000 1.144 651 L CA 0.167 55.025 54.840 0.030 0.000 0.892 651 L CB -0.447 41.713 42.059 0.168 0.000 1.039 651 L HN 0.379 nan 8.230 nan 0.000 0.442 652 Y N -0.414 119.898 120.300 0.019 0.000 2.490 652 Y HA 0.262 4.811 4.550 -0.002 0.000 0.281 652 Y C 1.005 176.825 175.900 -0.134 0.000 1.174 652 Y CA -0.865 57.145 58.100 -0.151 0.000 1.295 652 Y CB -0.228 38.134 38.460 -0.163 0.000 1.062 652 Y HN 0.079 nan 8.280 nan 0.000 0.522 653 R N -0.052 120.243 120.500 -0.342 0.000 2.707 653 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 653 R C -3.775 172.424 176.300 -0.167 0.000 1.011 653 R CA -2.182 53.808 56.100 -0.183 0.000 0.893 653 R CB 0.901 31.122 30.300 -0.132 0.000 1.233 653 R HN -0.137 nan 8.270 nan 0.000 0.464 654 P HA 0.290 nan 4.420 nan 0.000 0.271 654 P C -0.207 177.077 177.300 -0.027 0.000 1.218 654 P CA 0.071 63.119 63.100 -0.087 0.000 0.780 654 P CB 0.886 32.538 31.700 -0.081 0.000 0.901 655 G N -0.134 108.678 108.800 0.019 0.000 3.217 655 G HA2 0.384 4.343 3.960 -0.001 0.000 0.213 655 G HA3 0.384 4.343 3.960 -0.001 0.000 0.213 655 G C 0.070 175.065 174.900 0.159 0.000 1.294 655 G CA -0.448 44.684 45.100 0.054 0.000 0.987 655 G HN 0.332 nan 8.290 nan 0.000 0.584 656 S N -0.932 114.836 115.700 0.113 0.000 2.559 656 S HA 0.274 4.743 4.470 -0.001 0.000 0.226 656 S C -0.002 174.618 174.600 0.033 0.000 1.000 656 S CA -0.146 58.111 58.200 0.093 0.000 0.948 656 S CB 0.716 63.975 63.200 0.100 0.000 0.870 656 S HN 0.282 nan 8.310 nan 0.000 0.497 657 V N 2.541 122.480 119.914 0.041 0.000 2.347 657 V HA 0.738 4.857 4.120 -0.001 0.000 0.280 657 V C 0.156 176.233 176.094 -0.028 0.000 1.021 657 V CA -0.833 61.466 62.300 -0.001 0.000 0.847 657 V CB 0.856 32.676 31.823 -0.004 0.000 0.990 657 V HN 0.362 nan 8.190 nan 0.000 0.444 658 A N 5.432 128.143 122.820 -0.181 0.000 2.295 658 A HA 0.942 5.261 4.320 -0.001 0.000 0.318 658 A C -0.872 176.582 177.584 -0.217 0.000 1.134 658 A CA -0.477 51.280 52.037 -0.466 0.000 0.827 658 A CB 0.977 19.174 19.000 -1.338 0.000 1.136 658 A HN 1.150 nan 8.150 nan 0.000 0.493 659 Y N -1.032 119.166 120.300 -0.171 0.000 2.562 659 Y HA 0.740 5.289 4.550 -0.001 0.000 0.345 659 Y C -1.169 174.844 175.900 0.189 0.000 1.045 659 Y CA -1.377 56.745 58.100 0.036 0.000 1.028 659 Y CB 1.317 39.776 38.460 -0.001 0.000 1.297 659 Y HN 0.755 nan 8.280 nan 0.000 0.463 660 V N 2.731 122.863 119.914 0.362 0.000 2.925 660 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 660 V C -1.114 175.066 176.094 0.142 0.000 1.104 660 V CA 0.238 62.680 62.300 0.238 0.000 0.954 660 V CB 2.058 33.985 31.823 0.173 0.000 1.022 660 V HN 1.403 nan 8.190 nan 0.000 0.427 661 S N 5.420 121.275 115.700 0.259 0.000 2.656 661 S HA 0.587 5.056 4.470 -0.001 0.000 0.273 661 S C 0.329 175.184 174.600 0.425 0.000 1.168 661 S CA -0.872 57.494 58.200 0.276 0.000 0.817 661 S CB 1.992 65.312 63.200 0.199 0.000 1.146 661 S HN 0.737 nan 8.310 nan 0.000 0.475 662 R N 0.450 121.188 120.500 0.396 0.000 2.062 662 R HA 0.214 4.553 4.340 -0.001 0.000 0.226 662 R C 0.386 176.776 176.300 0.150 0.000 1.125 662 R CA 0.838 57.077 56.100 0.231 0.000 0.966 662 R CB -0.397 29.991 30.300 0.147 0.000 0.861 662 R HN 0.579 nan 8.270 nan 0.000 0.433 663 S N -0.477 115.305 115.700 0.137 0.000 2.545 663 S HA 0.236 4.706 4.470 -0.001 0.000 0.275 663 S C 0.943 175.600 174.600 0.096 0.000 1.299 663 S CA -0.487 57.769 58.200 0.093 0.000 1.048 663 S CB 1.767 65.008 63.200 0.069 0.000 0.938 663 S HN 0.422 nan 8.310 nan 0.000 0.496 664 G N 2.429 111.273 108.800 0.073 0.000 2.539 664 G HA2 0.222 4.181 3.960 -0.001 0.000 0.215 664 G HA3 0.222 4.181 3.960 -0.001 0.000 0.215 664 G C 0.794 175.724 174.900 0.050 0.000 1.141 664 G CA 0.211 45.353 45.100 0.069 0.000 0.806 664 G HN 0.815 nan 8.290 nan 0.000 0.533 668 N N 1.856 120.559 118.700 0.005 0.000 2.166 668 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 668 N C 1.510 177.003 175.510 -0.028 0.000 1.019 668 N CA 1.653 54.703 53.050 0.000 0.000 0.856 668 N CB -0.167 38.328 38.487 0.014 0.000 0.993 668 N HN 0.399 nan 8.380 nan 0.000 0.426 669 E N 0.413 120.598 120.200 -0.025 0.000 2.106 669 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 669 E C 1.987 178.546 176.600 -0.069 0.000 0.984 669 E CA 0.734 57.129 56.400 -0.008 0.000 0.806 669 E CB -0.256 29.480 29.700 0.061 0.000 0.750 669 E HN 0.353 nan 8.360 nan 0.000 0.458 670 L N 0.475 121.589 121.223 -0.183 0.000 2.093 670 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 670 L C 2.011 178.700 176.870 -0.303 0.000 1.085 670 L CA 0.939 55.563 54.840 -0.359 0.000 0.755 670 L CB -0.536 41.041 42.059 -0.804 0.000 0.904 670 L HN 0.179 nan 8.230 nan 0.000 0.435 671 N N 0.391 118.970 118.700 -0.202 0.000 2.069 671 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 671 N C 1.651 177.128 175.510 -0.054 0.000 1.031 671 N CA 1.674 54.696 53.050 -0.047 0.000 0.852 671 N CB -0.585 37.917 38.487 0.025 0.000 1.018 671 N HN 0.324 nan 8.380 nan 0.000 0.423 672 N N 0.875 119.543 118.700 -0.054 0.000 2.084 672 N HA 0.002 4.741 4.740 -0.001 0.000 0.190 672 N C 1.729 177.199 175.510 -0.067 0.000 1.030 672 N CA 0.878 53.902 53.050 -0.044 0.000 0.849 672 N CB -0.192 38.281 38.487 -0.024 0.000 1.012 672 N HN 0.193 nan 8.380 nan 0.000 0.423 673 I N 0.079 120.597 120.570 -0.087 0.000 2.179 673 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 673 I C 1.969 178.009 176.117 -0.129 0.000 1.088 673 I CA 0.923 62.156 61.300 -0.113 0.000 1.357 673 I CB -0.213 37.698 38.000 -0.148 0.000 1.051 673 I HN 0.207 nan 8.210 nan 0.000 0.409 674 I N 0.408 120.899 120.570 -0.131 0.000 2.315 674 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 674 I C 2.682 178.711 176.117 -0.147 0.000 1.117 674 I CA 1.652 62.871 61.300 -0.134 0.000 1.404 674 I CB -0.303 37.644 38.000 -0.088 0.000 1.071 674 I HN 0.307 nan 8.210 nan 0.000 0.419 675 S N 0.739 116.373 115.700 -0.111 0.000 2.453 675 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 675 S C 1.977 176.507 174.600 -0.116 0.000 1.005 675 S CA 0.512 58.645 58.200 -0.113 0.000 0.949 675 S CB -0.318 62.834 63.200 -0.079 0.000 0.774 675 S HN 0.415 nan 8.310 nan 0.000 0.510 676 R N 0.880 121.316 120.500 -0.106 0.000 2.276 676 R HA 0.105 4.445 4.340 -0.001 0.000 0.196 676 R C 1.591 177.824 176.300 -0.112 0.000 0.961 676 R CA 1.285 57.330 56.100 -0.091 0.000 1.024 676 R CB -0.106 30.152 30.300 -0.070 0.000 0.940 676 R HN 0.759 nan 8.270 nan 0.000 0.480 677 T N -3.866 110.590 114.554 -0.164 0.000 2.975 677 T HA 0.098 4.447 4.350 -0.001 0.000 0.261 677 T C 0.781 175.269 174.700 -0.354 0.000 0.984 677 T CA 0.143 62.136 62.100 -0.179 0.000 0.911 677 T CB 0.582 69.359 68.868 -0.151 0.000 1.127 677 T HN 0.160 nan 8.240 nan 0.000 0.514 678 T N -0.366 113.867 114.554 -0.535 0.000 2.618 678 T HA 0.404 4.753 4.350 -0.001 0.000 0.286 678 T C -0.187 174.055 174.700 -0.763 0.000 1.027 678 T CA 0.042 61.400 62.100 -1.236 0.000 1.063 678 T CB 1.310 69.590 68.868 -0.979 0.000 1.440 678 T HN -0.025 nan 8.240 nan 0.000 0.505 679 D N -0.323 119.674 120.400 -0.672 0.000 2.363 679 D HA 0.354 4.993 4.640 -0.001 0.000 0.226 679 D C 1.137 177.353 176.300 -0.140 0.000 1.020 679 D CA 0.802 54.703 54.000 -0.166 0.000 0.892 679 D CB -0.691 40.152 40.800 0.072 0.000 0.900 679 D HN 1.360 nan 8.370 nan 0.000 0.531 680 G N -1.187 107.502 108.800 -0.184 0.000 2.423 680 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.684 680 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.684 680 G C -0.946 173.927 174.900 -0.045 0.000 1.309 680 G CA -0.477 44.556 45.100 -0.112 0.000 0.950 680 G HN 0.214 nan 8.290 nan 0.000 0.587 681 V N 0.851 120.761 119.914 -0.006 0.000 2.637 681 V HA 0.327 4.446 4.120 -0.001 0.000 0.296 681 V C 1.271 177.391 176.094 0.044 0.000 1.046 681 V CA 0.962 63.296 62.300 0.056 0.000 1.066 681 V CB 1.250 33.142 31.823 0.115 0.000 0.968 681 V HN 0.841 nan 8.190 nan 0.000 0.483 682 Y N 3.006 123.263 120.300 -0.071 0.000 2.353 682 Y HA 0.308 4.857 4.550 -0.002 0.000 0.294 682 Y C 1.049 176.904 175.900 -0.075 0.000 1.135 682 Y CA 0.961 59.019 58.100 -0.071 0.000 1.176 682 Y CB 0.647 39.050 38.460 -0.096 0.000 1.124 682 Y HN 0.674 nan 8.280 nan 0.000 0.537 683 E N -0.459 119.754 120.200 0.022 0.000 2.352 683 E HA 0.481 4.831 4.350 -0.001 0.000 0.280 683 E C -1.564 174.820 176.600 -0.360 0.000 0.930 683 E CA -0.689 55.666 56.400 -0.076 0.000 0.765 683 E CB 1.819 31.613 29.700 0.157 0.000 1.219 683 E HN 0.313 nan 8.360 nan 0.000 0.434 684 G N 1.317 109.823 108.800 -0.490 0.000 2.662 684 G HA2 0.596 4.555 3.960 -0.001 0.000 0.302 684 G HA3 0.596 4.555 3.960 -0.001 0.000 0.302 684 G C -1.421 173.177 174.900 -0.503 0.000 1.389 684 G CA -0.377 43.979 45.100 -1.239 0.000 0.998 684 G HN 0.314 nan 8.290 nan 0.000 0.502 685 V N 0.524 120.225 119.914 -0.356 0.000 2.789 685 V HA 0.799 4.918 4.120 -0.001 0.000 0.311 685 V C 0.030 176.126 176.094 0.003 0.000 1.073 685 V CA -0.877 61.331 62.300 -0.153 0.000 0.921 685 V CB 1.924 33.511 31.823 -0.394 0.000 1.009 685 V HN 1.200 nan 8.190 nan 0.000 0.426 686 A N 4.144 126.992 122.820 0.046 0.000 2.267 686 A HA 0.657 4.976 4.320 -0.001 0.000 0.315 686 A C 0.630 178.267 177.584 0.088 0.000 1.297 686 A CA -0.500 51.606 52.037 0.115 0.000 0.865 686 A CB 0.440 19.509 19.000 0.115 0.000 1.165 686 A HN 1.062 nan 8.150 nan 0.000 0.513 687 I N 0.743 121.393 120.570 0.133 0.000 3.291 687 I HA 0.437 4.606 4.170 -0.001 0.000 0.279 687 I C 0.843 177.005 176.117 0.075 0.000 1.294 687 I CA 0.555 61.926 61.300 0.119 0.000 1.428 687 I CB -0.512 37.582 38.000 0.157 0.000 1.070 687 I HN 0.919 nan 8.210 nan 0.000 0.478 688 G N 0.639 109.481 108.800 0.071 0.000 2.707 688 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 688 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 688 G C 0.226 175.138 174.900 0.020 0.000 1.315 688 G CA -0.490 44.634 45.100 0.041 0.000 0.832 688 G HN 0.514 nan 8.290 nan 0.000 0.573 689 G N -0.455 108.349 108.800 0.006 0.000 3.233 689 G HA2 0.429 4.388 3.960 -0.001 0.000 0.234 689 G HA3 0.429 4.388 3.960 -0.001 0.000 0.234 689 G C 0.209 175.083 174.900 -0.044 0.000 1.137 689 G CA 0.795 45.887 45.100 -0.013 0.000 0.763 689 G HN 0.701 nan 8.290 nan 0.000 0.549 690 D N -0.219 120.154 120.400 -0.045 0.000 2.371 690 D HA 0.140 4.779 4.640 -0.001 0.000 0.242 690 D C 1.519 177.732 176.300 -0.146 0.000 1.218 690 D CA -0.440 53.511 54.000 -0.080 0.000 0.945 690 D CB 1.063 41.834 40.800 -0.050 0.000 1.137 690 D HN 0.003 nan 8.370 nan 0.000 0.464 691 R N 0.252 120.592 120.500 -0.267 0.000 2.081 691 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 691 R C 0.040 176.062 176.300 -0.464 0.000 1.131 691 R CA 1.242 57.068 56.100 -0.457 0.000 0.960 691 R CB 0.007 29.861 30.300 -0.744 0.000 0.856 691 R HN 0.497 nan 8.270 nan 0.000 0.436 692 Y N 1.355 121.639 120.300 -0.027 0.000 2.712 692 Y HA 0.410 4.960 4.550 -0.001 0.000 0.328 692 Y C -2.163 173.723 175.900 -0.023 0.000 0.995 692 Y CA -3.175 54.908 58.100 -0.028 0.000 1.283 692 Y CB 1.133 39.582 38.460 -0.018 0.000 1.092 692 Y HN 0.098 nan 8.280 nan 0.000 0.519 693 P HA 0.049 nan 4.420 nan 0.000 0.271 693 P C 1.096 178.434 177.300 0.064 0.000 1.218 693 P CA 0.110 63.238 63.100 0.047 0.000 0.780 693 P CB 1.230 32.933 31.700 0.005 0.000 0.901 694 G N 1.417 110.254 108.800 0.061 0.000 2.442 694 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 694 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 694 G C 0.215 175.138 174.900 0.037 0.000 1.141 694 G CA 0.712 45.842 45.100 0.050 0.000 0.763 694 G HN 0.683 nan 8.290 nan 0.000 0.554 695 S N -0.953 114.785 115.700 0.063 0.000 2.548 695 S HA 0.652 5.121 4.470 -0.001 0.000 0.286 695 S C -0.424 174.221 174.600 0.076 0.000 1.098 695 S CA -0.080 58.142 58.200 0.038 0.000 0.930 695 S CB 2.136 65.358 63.200 0.037 0.000 1.070 695 S HN 0.485 nan 8.310 nan 0.000 0.480 696 T N -0.489 114.082 114.554 0.028 0.000 2.937 696 T HA 0.716 5.065 4.350 -0.001 0.000 0.283 696 T C 0.038 174.860 174.700 0.204 0.000 1.012 696 T CA -0.698 61.423 62.100 0.036 0.000 0.997 696 T CB 0.055 68.916 68.868 -0.012 0.000 1.136 696 T HN 0.388 nan 8.240 nan 0.000 0.551 700 H N 1.034 120.010 119.070 -0.157 0.000 2.403 700 H HA 0.118 4.673 4.556 -0.001 0.000 0.298 700 H C 2.171 177.098 175.328 -0.669 0.000 1.059 700 H CA 0.983 56.767 56.048 -0.440 0.000 1.363 700 H CB 0.434 29.957 29.762 -0.399 0.000 1.410 700 H HN -0.016 nan 8.280 nan 0.000 0.528 701 V N 1.624 121.425 119.914 -0.189 0.000 2.392 701 V HA -0.235 3.884 4.120 -0.001 0.000 0.249 701 V C 2.756 178.824 176.094 -0.044 0.000 1.059 701 V CA 1.236 63.504 62.300 -0.053 0.000 1.051 701 V CB -0.636 31.226 31.823 0.064 0.000 0.658 701 V HN 0.236 nan 8.190 nan 0.000 0.455 702 L N -0.695 120.483 121.223 -0.075 0.000 2.017 702 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 702 L C 2.808 179.646 176.870 -0.054 0.000 1.073 702 L CA 1.772 56.583 54.840 -0.049 0.000 0.745 702 L CB -0.633 41.390 42.059 -0.059 0.000 0.894 702 L HN 0.223 nan 8.230 nan 0.000 0.432 703 R N -0.974 119.448 120.500 -0.130 0.000 2.096 703 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 703 R C 2.331 178.676 176.300 0.074 0.000 1.139 703 R CA 1.743 57.801 56.100 -0.069 0.000 0.952 703 R CB -0.559 29.672 30.300 -0.116 0.000 0.854 703 R HN 0.280 nan 8.270 nan 0.000 0.436 704 Y N 0.886 121.209 120.300 0.038 0.000 2.224 704 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 704 Y C 2.560 178.448 175.900 -0.021 0.000 1.146 704 Y CA 1.140 59.245 58.100 0.008 0.000 1.182 704 Y CB -0.925 37.551 38.460 0.027 0.000 0.983 704 Y HN 0.118 nan 8.280 nan 0.000 0.524 705 Q N 0.719 120.609 119.800 0.150 0.000 2.124 705 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 705 Q C 0.648 176.675 176.000 0.044 0.000 0.977 705 Q CA 2.037 57.886 55.803 0.078 0.000 0.850 705 Q CB -0.267 28.504 28.738 0.056 0.000 0.901 705 Q HN 0.286 nan 8.270 nan 0.000 0.429 706 D N -0.497 119.928 120.400 0.042 0.000 2.342 706 D HA 0.091 4.730 4.640 -0.001 0.000 0.221 706 D C -0.570 175.745 176.300 0.025 0.000 1.101 706 D CA 0.253 54.267 54.000 0.024 0.000 0.837 706 D CB 0.398 41.206 40.800 0.013 0.000 0.938 706 D HN 0.045 nan 8.370 nan 0.000 0.508 707 T N 1.551 116.119 114.554 0.024 0.000 2.821 707 T HA 0.209 4.558 4.350 -0.001 0.000 0.307 707 T C -1.751 172.898 174.700 -0.084 0.000 1.034 707 T CA -1.551 60.544 62.100 -0.008 0.000 0.953 707 T CB 2.395 71.263 68.868 0.001 0.000 0.968 707 T HN -0.184 nan 8.240 nan 0.000 0.462 708 P HA -0.125 nan 4.420 nan 0.000 0.216 708 P C 1.815 179.045 177.300 -0.117 0.000 1.154 708 P CA 0.918 63.984 63.100 -0.056 0.000 0.865 708 P CB 0.036 31.728 31.700 -0.014 0.000 0.789 709 G N -0.734 107.963 108.800 -0.172 0.000 2.479 709 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.220 709 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.220 709 G C 0.442 175.023 174.900 -0.533 0.000 1.115 709 G CA 0.250 45.194 45.100 -0.261 0.000 0.757 709 G HN 0.219 nan 8.290 nan 0.000 0.560 710 V N 1.760 121.299 119.914 -0.626 0.000 2.488 710 V HA 0.305 4.424 4.120 -0.001 0.000 0.277 710 V C 0.025 175.997 176.094 -0.204 0.000 1.046 710 V CA -0.451 61.557 62.300 -0.487 0.000 0.986 710 V CB 1.272 32.846 31.823 -0.415 0.000 0.989 710 V HN 0.088 nan 8.190 nan 0.000 0.475 714 V N 5.910 125.882 119.914 0.096 0.000 2.540 714 V HA 0.590 4.709 4.120 -0.001 0.000 0.302 714 V C -0.509 175.638 176.094 0.089 0.000 1.035 714 V CA -0.684 61.667 62.300 0.086 0.000 0.873 714 V CB 2.229 34.089 31.823 0.062 0.000 0.992 714 V HN 0.405 nan 8.190 nan 0.000 0.428 715 V N 5.799 125.724 119.914 0.018 0.000 2.487 715 V HA 0.456 4.575 4.120 -0.001 0.000 0.298 715 V C -0.566 175.466 176.094 -0.104 0.000 1.028 715 V CA -0.601 61.627 62.300 -0.120 0.000 0.860 715 V CB 1.812 33.497 31.823 -0.231 0.000 0.991 715 V HN 0.671 nan 8.190 nan 0.000 0.427 716 L N 5.398 126.551 121.223 -0.116 0.000 2.272 716 L HA 0.804 5.143 4.340 -0.001 0.000 0.284 716 L C 0.649 177.495 176.870 -0.040 0.000 1.045 716 L CA 0.564 55.410 54.840 0.011 0.000 0.842 716 L CB 0.533 42.659 42.059 0.112 0.000 1.224 716 L HN 0.720 nan 8.230 nan 0.000 0.430 717 G N 3.406 112.187 108.800 -0.032 0.000 2.531 717 G HA2 0.545 4.505 3.960 -0.001 0.000 0.281 717 G HA3 0.545 4.505 3.960 -0.001 0.000 0.281 717 G C -1.132 173.828 174.900 0.100 0.000 1.382 717 G CA -0.321 44.850 45.100 0.118 0.000 1.045 717 G HN 0.631 nan 8.290 nan 0.000 0.533 718 E N -1.853 118.402 120.200 0.091 0.000 2.388 718 E HA 0.273 4.622 4.350 -0.001 0.000 0.280 718 E C -0.874 175.712 176.600 -0.023 0.000 1.019 718 E CA -0.853 55.556 56.400 0.015 0.000 0.806 718 E CB 2.225 31.962 29.700 0.061 0.000 1.246 718 E HN 0.505 nan 8.360 nan 0.000 0.443 719 I N 2.476 123.017 120.570 -0.047 0.000 2.880 719 I HA 0.350 4.519 4.170 -0.001 0.000 0.296 719 I C 0.220 176.325 176.117 -0.020 0.000 1.220 719 I CA 1.923 63.200 61.300 -0.039 0.000 1.435 719 I CB 0.053 38.033 38.000 -0.033 0.000 1.339 719 I HN 0.719 nan 8.210 nan 0.000 0.583 720 G N 3.873 112.668 108.800 -0.009 0.000 3.067 720 G HA2 0.427 4.386 3.960 -0.001 0.000 0.686 720 G HA3 0.427 4.386 3.960 -0.001 0.000 0.686 720 G C -0.122 174.777 174.900 -0.002 0.000 1.119 720 G CA -0.488 44.609 45.100 -0.006 0.000 0.790 720 G HN 1.995 nan 8.290 nan 0.000 0.605 721 G N 0.389 109.198 108.800 0.015 0.000 2.877 721 G HA2 0.362 4.321 3.960 -0.001 0.000 0.279 721 G HA3 0.362 4.321 3.960 -0.001 0.000 0.279 721 G C 0.794 175.740 174.900 0.077 0.000 1.431 721 G CA 0.811 45.928 45.100 0.028 0.000 0.883 721 G HN 2.640 nan 8.290 nan 0.000 0.547 722 T N -2.957 111.663 114.554 0.109 0.000 3.182 722 T HA 0.475 4.825 4.350 -0.001 0.000 0.277 722 T C 1.318 176.131 174.700 0.187 0.000 1.013 722 T CA 1.023 63.272 62.100 0.248 0.000 0.900 722 T CB 1.019 70.045 68.868 0.263 0.000 1.098 722 T HN 0.795 nan 8.240 nan 0.000 0.543 723 E N 2.645 122.888 120.200 0.072 0.000 2.097 723 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 723 E C 1.675 178.339 176.600 0.106 0.000 1.000 723 E CA 1.755 58.190 56.400 0.057 0.000 0.804 723 E CB -0.296 29.366 29.700 -0.063 0.000 0.740 723 E HN 0.601 nan 8.360 nan 0.000 0.454 724 E N -0.971 119.259 120.200 0.051 0.000 2.265 724 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 724 E C 1.557 178.101 176.600 -0.093 0.000 0.996 724 E CA 0.895 57.289 56.400 -0.010 0.000 0.832 724 E CB -0.329 29.300 29.700 -0.118 0.000 0.756 724 E HN 0.461 nan 8.360 nan 0.000 0.491 725 Y N 1.039 121.374 120.300 0.058 0.000 2.421 725 Y HA -0.095 4.454 4.550 -0.001 0.000 0.292 725 Y C 1.695 177.617 175.900 0.038 0.000 1.136 725 Y CA 0.847 58.969 58.100 0.037 0.000 1.255 725 Y CB -0.101 38.372 38.460 0.022 0.000 0.991 725 Y HN -0.027 nan 8.280 nan 0.000 0.552 726 K N 0.013 120.513 120.400 0.166 0.000 2.209 726 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 726 K C 1.840 178.494 176.600 0.089 0.000 1.048 726 K CA 1.444 57.798 56.287 0.112 0.000 0.940 726 K CB -0.306 32.249 32.500 0.092 0.000 0.729 726 K HN 0.374 nan 8.250 nan 0.000 0.451 727 I N 0.917 121.538 120.570 0.084 0.000 2.202 727 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 727 I C 2.493 178.644 176.117 0.057 0.000 1.091 727 I CA 0.908 62.246 61.300 0.064 0.000 1.368 727 I CB -0.517 37.514 38.000 0.051 0.000 1.058 727 I HN 0.209 nan 8.210 nan 0.000 0.410 728 C N 0.835 120.174 119.300 0.066 0.000 2.376 728 C HA -0.207 4.252 4.460 -0.001 0.000 0.275 728 C C 2.935 177.965 174.990 0.066 0.000 1.200 728 C CA 1.056 60.118 59.018 0.072 0.000 1.756 728 C CB -1.356 26.462 27.740 0.129 0.000 2.050 728 C HN 0.428 nan 8.230 nan 0.000 0.460 729 R N 0.344 120.890 120.500 0.078 0.000 2.081 729 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 729 R C 2.500 178.825 176.300 0.040 0.000 1.131 729 R CA 1.630 57.763 56.100 0.055 0.000 0.960 729 R CB -0.815 29.518 30.300 0.056 0.000 0.856 729 R HN 0.671 nan 8.270 nan 0.000 0.436 730 G N 1.289 110.115 108.800 0.043 0.000 2.440 730 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 730 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 730 G C 1.456 176.374 174.900 0.030 0.000 1.154 730 G CA 0.656 45.776 45.100 0.035 0.000 0.767 730 G HN 0.172 nan 8.290 nan 0.000 0.552 731 I N 0.249 120.838 120.570 0.032 0.000 2.202 731 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 731 I C 2.792 178.920 176.117 0.018 0.000 1.091 731 I CA 1.180 62.494 61.300 0.024 0.000 1.368 731 I CB -0.161 37.850 38.000 0.019 0.000 1.058 731 I HN 0.111 nan 8.210 nan 0.000 0.410 732 K N 0.815 121.227 120.400 0.020 0.000 2.097 732 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 732 K C 1.762 178.370 176.600 0.014 0.000 1.049 732 K CA 1.374 57.670 56.287 0.015 0.000 0.933 732 K CB -0.151 32.360 32.500 0.018 0.000 0.717 732 K HN 0.370 nan 8.250 nan 0.000 0.442 733 E N -0.422 119.788 120.200 0.016 0.000 2.482 733 E HA -0.020 4.329 4.350 -0.001 0.000 0.196 733 E C 0.850 177.457 176.600 0.012 0.000 1.047 733 E CA 0.349 56.757 56.400 0.013 0.000 0.869 733 E CB 0.207 29.915 29.700 0.014 0.000 0.836 733 E HN 0.508 nan 8.360 nan 0.000 0.520 734 G N 2.005 110.813 108.800 0.014 0.000 2.162 734 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.260 734 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.260 734 G C 1.037 175.946 174.900 0.015 0.000 0.976 734 G CA 0.712 45.820 45.100 0.014 0.000 0.655 734 G HN 0.229 nan 8.290 nan 0.000 0.533 735 R N -0.097 120.413 120.500 0.016 0.000 2.115 735 R HA 0.272 4.611 4.340 -0.001 0.000 0.226 735 R C 1.101 177.414 176.300 0.022 0.000 1.100 735 R CA 1.092 57.202 56.100 0.016 0.000 0.980 735 R CB -0.163 30.146 30.300 0.015 0.000 0.875 735 R HN 0.444 nan 8.270 nan 0.000 0.445 736 L N 0.913 122.153 121.223 0.027 0.000 2.280 736 L HA 0.337 4.676 4.340 -0.001 0.000 0.287 736 L C 0.536 177.428 176.870 0.037 0.000 1.023 736 L CA -0.150 54.712 54.840 0.037 0.000 0.819 736 L CB 2.035 44.120 42.059 0.044 0.000 1.212 736 L HN 0.256 nan 8.230 nan 0.000 0.420 737 T N -1.852 112.726 114.554 0.040 0.000 2.954 737 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 737 T C 0.712 175.445 174.700 0.054 0.000 0.983 737 T CA -0.339 61.785 62.100 0.040 0.000 0.941 737 T CB 0.276 69.162 68.868 0.030 0.000 1.141 737 T HN 0.288 nan 8.240 nan 0.000 0.500 738 K N 2.472 122.907 120.400 0.059 0.000 2.219 738 K HA 0.417 4.736 4.320 -0.001 0.000 0.258 738 K C -2.734 173.929 176.600 0.105 0.000 1.008 738 K CA -1.877 54.450 56.287 0.067 0.000 0.928 738 K CB 0.036 32.567 32.500 0.052 0.000 0.983 738 K HN 0.118 nan 8.250 nan 0.000 0.484 739 P HA 0.042 nan 4.420 nan 0.000 0.264 739 P C -0.778 176.641 177.300 0.198 0.000 1.193 739 P CA 0.469 63.705 63.100 0.226 0.000 0.763 739 P CB 0.336 32.119 31.700 0.138 0.000 0.810 740 I N 2.887 123.617 120.570 0.267 0.000 2.436 740 I HA 0.291 4.460 4.170 -0.001 0.000 0.289 740 I C -0.367 175.904 176.117 0.257 0.000 1.010 740 I CA -1.085 60.332 61.300 0.196 0.000 1.098 740 I CB 2.132 40.210 38.000 0.131 0.000 1.266 740 I HN -0.031 nan 8.210 nan 0.000 0.434 741 V N 5.339 125.361 119.914 0.180 0.000 2.435 741 V HA 0.425 4.544 4.120 -0.001 0.000 0.290 741 V C -0.466 175.701 176.094 0.122 0.000 1.030 741 V CA -0.428 61.976 62.300 0.174 0.000 0.881 741 V CB 1.719 33.602 31.823 0.100 0.000 0.983 741 V HN 0.882 nan 8.190 nan 0.000 0.445 742 C N 6.411 125.793 119.300 0.137 0.000 2.686 742 C HA 0.709 5.168 4.460 -0.001 0.000 0.318 742 C C -1.562 173.554 174.990 0.210 0.000 1.160 742 C CA -0.631 58.451 59.018 0.107 0.000 1.396 742 C CB 1.118 28.878 27.740 0.034 0.000 1.924 742 C HN 1.033 nan 8.230 nan 0.000 0.471 743 W N 6.355 127.656 121.300 0.002 0.000 2.781 743 W HA 0.587 5.247 4.660 -0.000 0.000 0.333 743 W C -1.557 174.993 176.519 0.050 0.000 1.047 743 W CA -0.596 56.768 57.345 0.032 0.000 1.236 743 W CB 1.738 31.227 29.460 0.048 0.000 1.394 743 W HN 0.765 nan 8.180 nan 0.000 0.466 744 C N 7.801 126.571 119.300 -0.884 0.000 2.285 744 C HA 0.389 4.848 4.460 -0.001 0.000 0.335 744 C C 1.173 175.652 174.990 -0.852 0.000 1.267 744 C CA -0.613 58.014 59.018 -0.651 0.000 1.762 744 C CB -0.817 26.661 27.740 -0.437 0.000 2.365 744 C HN 0.497 nan 8.230 nan 0.000 0.527 745 I N 1.285 121.665 120.570 -0.316 0.000 2.945 745 I HA 0.700 4.869 4.170 -0.001 0.000 0.292 745 I C 0.943 177.009 176.117 -0.084 0.000 1.093 745 I CA 0.627 61.882 61.300 -0.075 0.000 1.336 745 I CB 0.392 38.441 38.000 0.083 0.000 1.435 745 I HN 0.866 nan 8.210 nan 0.000 0.593 746 G N 2.046 110.842 108.800 -0.006 0.000 2.131 746 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.201 746 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.201 746 G C 0.601 175.495 174.900 -0.011 0.000 1.000 746 G CA 0.337 45.431 45.100 -0.011 0.000 0.680 746 G HN 1.156 nan 8.290 nan 0.000 0.514 747 T N -3.583 110.982 114.554 0.018 0.000 2.881 747 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 747 T C 2.172 176.900 174.700 0.047 0.000 1.068 747 T CA 1.915 64.034 62.100 0.031 0.000 1.131 747 T CB -0.148 68.795 68.868 0.125 0.000 0.871 747 T HN 0.838 nan 8.240 nan 0.000 0.479 748 C N 2.120 121.451 119.300 0.052 0.000 2.697 748 C HA 0.709 5.169 4.460 -0.001 0.000 0.267 748 C C 1.684 176.689 174.990 0.025 0.000 1.278 748 C CA -0.788 58.255 59.018 0.043 0.000 1.708 748 C CB -2.148 25.619 27.740 0.046 0.000 1.860 748 C HN 0.691 nan 8.230 nan 0.000 0.589 749 A N 2.194 125.024 122.820 0.017 0.000 2.594 749 A HA 0.434 4.753 4.320 -0.001 0.000 0.291 749 A C 0.756 178.346 177.584 0.011 0.000 1.374 749 A CA 1.161 53.203 52.037 0.010 0.000 1.025 749 A CB -0.581 18.421 19.000 0.003 0.000 1.072 749 A HN 0.766 nan 8.150 nan 0.000 0.555 768 A N 1.311 124.140 122.820 0.015 0.000 1.908 768 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 768 A C 1.728 179.338 177.584 0.042 0.000 1.181 768 A CA 2.601 54.650 52.037 0.021 0.000 0.627 768 A CB -0.681 18.326 19.000 0.011 0.000 0.818 768 A HN 0.869 nan 8.150 nan 0.000 0.445 769 S N -0.304 115.421 115.700 0.042 0.000 2.481 769 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 769 S C 1.263 175.992 174.600 0.214 0.000 0.996 769 S CA 1.132 59.390 58.200 0.096 0.000 0.942 769 S CB -0.372 62.796 63.200 -0.053 0.000 0.768 769 S HN 0.684 nan 8.310 nan 0.000 0.520 770 E N 1.953 122.227 120.200 0.124 0.000 2.502 770 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 770 E C 0.537 177.167 176.600 0.050 0.000 1.062 770 E CA 0.461 56.925 56.400 0.106 0.000 0.867 770 E CB 0.037 29.775 29.700 0.064 0.000 0.888 770 E HN 0.778 nan 8.360 nan 0.000 0.510 771 T N -2.146 112.433 114.554 0.041 0.000 2.898 771 T HA 0.324 4.673 4.350 -0.001 0.000 0.301 771 T C 1.306 175.982 174.700 -0.039 0.000 1.049 771 T CA -0.065 62.036 62.100 0.002 0.000 1.095 771 T CB 1.822 70.694 68.868 0.007 0.000 0.976 771 T HN -0.012 nan 8.240 nan 0.000 0.539 772 A N 2.404 125.173 122.820 -0.084 0.000 1.902 772 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 772 A C 2.400 179.871 177.584 -0.188 0.000 1.181 772 A CA 1.628 53.557 52.037 -0.180 0.000 0.623 772 A CB -1.222 17.640 19.000 -0.230 0.000 0.818 772 A HN 0.779 nan 8.150 nan 0.000 0.443 773 V N -0.075 119.777 119.914 -0.103 0.000 2.231 773 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 773 V C 3.086 179.162 176.094 -0.031 0.000 1.054 773 V CA 2.278 64.545 62.300 -0.054 0.000 1.015 773 V CB -1.362 30.460 31.823 -0.002 0.000 0.638 773 V HN 0.637 nan 8.190 nan 0.000 0.444 774 A N -0.525 122.296 122.820 0.002 0.000 1.902 774 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 774 A C 2.279 179.893 177.584 0.049 0.000 1.181 774 A CA 2.152 54.221 52.037 0.053 0.000 0.623 774 A CB -0.468 18.592 19.000 0.101 0.000 0.818 774 A HN 0.582 nan 8.150 nan 0.000 0.443 775 K N -0.339 120.036 120.400 -0.042 0.000 2.026 775 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 775 K C 1.858 178.357 176.600 -0.169 0.000 1.048 775 K CA 1.357 57.517 56.287 -0.212 0.000 0.929 775 K CB -0.260 32.055 32.500 -0.308 0.000 0.713 775 K HN 0.379 nan 8.250 nan 0.000 0.439 776 N N 1.208 119.807 118.700 -0.169 0.000 2.094 776 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 776 N C 1.815 177.312 175.510 -0.022 0.000 1.023 776 N CA 1.304 54.278 53.050 -0.127 0.000 0.857 776 N CB -0.203 38.168 38.487 -0.193 0.000 1.013 776 N HN 0.308 nan 8.380 nan 0.000 0.426 777 Q N 0.076 119.876 119.800 0.000 0.000 2.079 777 Q HA 0.014 4.353 4.340 -0.001 0.000 0.200 777 Q C 1.853 177.876 176.000 0.038 0.000 0.974 777 Q CA 1.386 57.209 55.803 0.033 0.000 0.840 777 Q CB -0.028 28.735 28.738 0.042 0.000 0.898 777 Q HN 0.379 nan 8.270 nan 0.000 0.430 778 A N 0.495 123.348 122.820 0.055 0.000 1.930 778 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 778 A C 2.012 179.625 177.584 0.049 0.000 1.175 778 A CA 0.858 52.950 52.037 0.093 0.000 0.627 778 A CB -0.573 18.574 19.000 0.246 0.000 0.815 778 A HN 0.406 nan 8.150 nan 0.000 0.443 779 L N -0.621 120.599 121.223 -0.004 0.000 2.046 779 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 779 L C 2.619 179.482 176.870 -0.012 0.000 1.077 779 L CA 1.956 56.785 54.840 -0.018 0.000 0.747 779 L CB -0.394 41.639 42.059 -0.044 0.000 0.896 779 L HN 0.428 nan 8.230 nan 0.000 0.432 780 K N 0.471 120.870 120.400 -0.002 0.000 2.032 780 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 780 K C 1.931 178.513 176.600 -0.031 0.000 1.048 780 K CA 1.726 58.005 56.287 -0.012 0.000 0.927 780 K CB -0.017 32.496 32.500 0.022 0.000 0.712 780 K HN 0.322 nan 8.250 nan 0.000 0.441 781 E N -0.348 119.848 120.200 -0.006 0.000 2.209 781 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 781 E C 1.588 178.178 176.600 -0.018 0.000 0.993 781 E CA 0.917 57.313 56.400 -0.007 0.000 0.819 781 E CB -0.046 29.661 29.700 0.013 0.000 0.745 781 E HN 0.401 nan 8.360 nan 0.000 0.477 782 A N 0.188 122.999 122.820 -0.016 0.000 2.238 782 A HA 0.249 4.568 4.320 -0.001 0.000 0.208 782 A C 1.699 179.249 177.584 -0.057 0.000 1.177 782 A CA 0.793 52.819 52.037 -0.018 0.000 0.804 782 A CB -0.140 18.864 19.000 0.007 0.000 0.823 782 A HN 0.328 nan 8.150 nan 0.000 0.482 783 G N -1.629 107.109 108.800 -0.104 0.000 2.144 783 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.218 783 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.218 783 G C 0.089 174.815 174.900 -0.290 0.000 0.988 783 G CA -0.020 44.959 45.100 -0.201 0.000 0.659 783 G HN 0.707 nan 8.290 nan 0.000 0.522 784 V N 1.158 120.967 119.914 -0.175 0.000 2.614 784 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 784 V C 0.872 176.855 176.094 -0.185 0.000 1.049 784 V CA -0.292 61.934 62.300 -0.122 0.000 1.038 784 V CB 0.674 32.489 31.823 -0.013 0.000 0.980 784 V HN 0.221 nan 8.190 nan 0.000 0.481 785 F N 4.017 123.989 119.950 0.036 0.000 2.490 785 F HA 0.271 4.798 4.527 -0.001 0.000 0.357 785 F C 0.344 176.179 175.800 0.057 0.000 1.166 785 F CA 0.110 58.133 58.000 0.038 0.000 1.116 785 F CB 0.203 39.219 39.000 0.027 0.000 1.171 785 F HN 0.141 nan 8.300 nan 0.000 0.576 786 V N 5.875 125.900 119.914 0.185 0.000 2.409 786 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 786 V C -1.815 174.398 176.094 0.198 0.000 1.020 786 V CA -1.871 60.555 62.300 0.211 0.000 0.848 786 V CB 1.532 33.468 31.823 0.188 0.000 0.990 786 V HN 0.455 nan 8.190 nan 0.000 0.430 787 P HA 0.336 nan 4.420 nan 0.000 0.276 787 P C 0.335 177.625 177.300 -0.016 0.000 1.252 787 P CA -0.530 62.572 63.100 0.004 0.000 0.802 787 P CB 1.448 33.041 31.700 -0.177 0.000 1.035 788 R N -0.005 120.445 120.500 -0.084 0.000 2.152 788 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 788 R C 0.823 176.997 176.300 -0.209 0.000 1.117 788 R CA 1.280 57.353 56.100 -0.046 0.000 0.981 788 R CB -0.119 30.156 30.300 -0.040 0.000 0.870 788 R HN 0.781 nan 8.270 nan 0.000 0.451 789 S N -3.348 111.976 115.700 -0.627 0.000 2.627 789 S HA 0.055 4.524 4.470 -0.001 0.000 0.268 789 S C 0.100 173.975 174.600 -1.208 0.000 1.130 789 S CA -0.962 56.599 58.200 -1.066 0.000 0.819 789 S CB -0.050 62.935 63.200 -0.358 0.000 1.100 789 S HN 0.023 nan 8.310 nan 0.000 0.465 790 F N 1.605 120.781 119.950 -1.290 0.000 2.192 790 F HA -0.060 4.466 4.527 -0.002 0.000 0.301 790 F C 1.852 177.395 175.800 -0.428 0.000 1.079 790 F CA 2.369 59.883 58.000 -0.810 0.000 1.303 790 F CB -0.311 38.487 39.000 -0.337 0.000 1.024 790 F HN 0.855 nan 8.300 nan 0.000 0.494 791 D N 0.019 120.320 120.400 -0.164 0.000 2.263 791 D HA -0.168 4.471 4.640 -0.001 0.000 0.208 791 D C 1.439 177.611 176.300 -0.212 0.000 0.971 791 D CA 1.278 55.214 54.000 -0.108 0.000 0.867 791 D CB -0.073 40.693 40.800 -0.057 0.000 0.929 791 D HN 0.511 nan 8.370 nan 0.000 0.492 792 E N -0.868 119.150 120.200 -0.304 0.000 2.548 792 E HA 0.045 4.394 4.350 -0.001 0.000 0.206 792 E C 1.301 177.718 176.600 -0.305 0.000 1.005 792 E CA -0.270 55.978 56.400 -0.253 0.000 0.951 792 E CB 0.521 30.106 29.700 -0.190 0.000 1.035 792 E HN 0.181 nan 8.360 nan 0.000 0.470 793 L N 0.975 121.916 121.223 -0.471 0.000 2.012 793 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 793 L C 2.068 178.748 176.870 -0.316 0.000 1.073 793 L CA 2.319 56.888 54.840 -0.452 0.000 0.748 793 L CB -0.888 40.727 42.059 -0.740 0.000 0.891 793 L HN 0.153 nan 8.230 nan 0.000 0.431 794 G N -1.170 107.435 108.800 -0.325 0.000 2.421 794 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 794 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 794 G C 1.414 176.220 174.900 -0.156 0.000 1.171 794 G CA 0.794 45.762 45.100 -0.221 0.000 0.775 794 G HN 0.557 nan 8.290 nan 0.000 0.543 795 E N -0.199 119.914 120.200 -0.146 0.000 2.058 795 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 795 E C 2.374 178.921 176.600 -0.088 0.000 0.997 795 E CA 0.826 57.165 56.400 -0.102 0.000 0.801 795 E CB -0.144 29.499 29.700 -0.094 0.000 0.746 795 E HN 0.487 nan 8.360 nan 0.000 0.450 796 I N 0.825 121.336 120.570 -0.098 0.000 2.353 796 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 796 I C 2.158 178.217 176.117 -0.095 0.000 1.119 796 I CA 0.677 61.934 61.300 -0.072 0.000 1.417 796 I CB 0.103 38.087 38.000 -0.028 0.000 1.078 796 I HN 0.096 nan 8.210 nan 0.000 0.421 797 I N 0.531 121.041 120.570 -0.101 0.000 2.163 797 I HA -0.384 3.785 4.170 -0.001 0.000 0.243 797 I C 2.573 178.650 176.117 -0.065 0.000 1.085 797 I CA 1.681 62.924 61.300 -0.094 0.000 1.347 797 I CB -0.467 37.467 38.000 -0.110 0.000 1.044 797 I HN 0.391 nan 8.210 nan 0.000 0.408 798 Q N 0.376 120.139 119.800 -0.061 0.000 2.084 798 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 798 Q C 2.335 178.350 176.000 0.026 0.000 0.978 798 Q CA 2.217 58.019 55.803 -0.002 0.000 0.844 798 Q CB -0.079 28.645 28.738 -0.024 0.000 0.898 798 Q HN 0.429 nan 8.270 nan 0.000 0.426 799 S N -0.731 114.945 115.700 -0.040 0.000 2.359 799 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 799 S C 1.933 176.457 174.600 -0.127 0.000 1.035 799 S CA 1.512 59.671 58.200 -0.067 0.000 1.018 799 S CB -0.388 62.770 63.200 -0.070 0.000 0.876 799 S HN 0.352 nan 8.310 nan 0.000 0.448 800 V N 0.859 120.646 119.914 -0.212 0.000 2.407 800 V HA -0.112 4.007 4.120 -0.001 0.000 0.248 800 V C 2.158 178.161 176.094 -0.151 0.000 1.055 800 V CA 2.077 64.174 62.300 -0.338 0.000 1.049 800 V CB -1.069 30.452 31.823 -0.503 0.000 0.662 800 V HN 0.716 nan 8.190 nan 0.000 0.455 801 Y N 1.408 121.606 120.300 -0.169 0.000 2.163 801 Y HA -0.212 4.336 4.550 -0.002 0.000 0.288 801 Y C 2.495 178.340 175.900 -0.092 0.000 1.136 801 Y CA 2.057 60.089 58.100 -0.114 0.000 1.147 801 Y CB -0.247 38.159 38.460 -0.091 0.000 0.987 801 Y HN 0.335 nan 8.280 nan 0.000 0.509 802 E N -0.209 119.900 120.200 -0.150 0.000 2.153 802 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 802 E C 1.596 178.069 176.600 -0.212 0.000 0.988 802 E CA 1.341 57.608 56.400 -0.221 0.000 0.811 802 E CB -0.120 29.538 29.700 -0.071 0.000 0.746 802 E HN 0.536 nan 8.360 nan 0.000 0.466 803 D N 0.354 120.654 120.400 -0.166 0.000 2.144 803 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 803 D C 1.832 178.042 176.300 -0.149 0.000 0.978 803 D CA 0.763 54.682 54.000 -0.134 0.000 0.833 803 D CB -0.017 40.713 40.800 -0.117 0.000 0.961 803 D HN 0.132 nan 8.370 nan 0.000 0.470 804 L N -0.181 120.927 121.223 -0.192 0.000 2.156 804 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 804 L C 2.283 179.025 176.870 -0.213 0.000 1.095 804 L CA 0.337 55.075 54.840 -0.170 0.000 0.770 804 L CB -0.164 41.811 42.059 -0.140 0.000 0.914 804 L HN -0.033 nan 8.230 nan 0.000 0.439 805 V N 0.167 119.876 119.914 -0.342 0.000 2.358 805 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 805 V C 2.777 178.765 176.094 -0.178 0.000 1.047 805 V CA 1.727 63.841 62.300 -0.309 0.000 1.035 805 V CB -0.708 30.848 31.823 -0.445 0.000 0.658 805 V HN 0.454 nan 8.190 nan 0.000 0.452 806 A N 0.551 123.277 122.820 -0.157 0.000 1.940 806 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 806 A C 1.826 179.365 177.584 -0.075 0.000 1.176 806 A CA 2.031 54.009 52.037 -0.098 0.000 0.631 806 A CB -0.588 18.362 19.000 -0.083 0.000 0.814 806 A HN 0.600 nan 8.150 nan 0.000 0.446 807 N N -0.663 117.990 118.700 -0.078 0.000 2.449 807 N HA 0.163 4.902 4.740 -0.001 0.000 0.191 807 N C 1.146 176.625 175.510 -0.051 0.000 1.161 807 N CA 0.987 54.005 53.050 -0.054 0.000 0.863 807 N CB 0.160 38.620 38.487 -0.045 0.000 0.980 807 N HN 0.660 nan 8.380 nan 0.000 0.458 808 G N -0.156 108.606 108.800 -0.063 0.000 2.168 808 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.263 808 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.263 808 G C 1.044 175.916 174.900 -0.048 0.000 0.977 808 G CA 0.650 45.719 45.100 -0.052 0.000 0.659 808 G HN 0.263 nan 8.290 nan 0.000 0.533 809 V N 0.127 120.007 119.914 -0.057 0.000 2.379 809 V HA 0.155 4.274 4.120 -0.001 0.000 0.245 809 V C 1.639 177.707 176.094 -0.044 0.000 1.044 809 V CA 1.780 64.054 62.300 -0.045 0.000 1.036 809 V CB -0.098 31.699 31.823 -0.043 0.000 0.664 809 V HN 0.485 nan 8.190 nan 0.000 0.453 810 I N 0.438 120.965 120.570 -0.073 0.000 2.339 810 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 810 I C -0.912 175.170 176.117 -0.058 0.000 0.994 810 I CA -0.296 60.972 61.300 -0.052 0.000 1.191 810 I CB 1.848 39.806 38.000 -0.070 0.000 1.343 810 I HN -0.133 nan 8.210 nan 0.000 0.458 811 V N 8.062 127.967 119.914 -0.014 0.000 2.275 811 V HA 0.251 4.370 4.120 -0.001 0.000 0.272 811 V C -2.088 174.020 176.094 0.023 0.000 1.028 811 V CA -1.583 60.713 62.300 -0.008 0.000 0.810 811 V CB 0.716 32.537 31.823 -0.003 0.000 1.043 811 V HN 0.617 nan 8.190 nan 0.000 0.453 812 P HA 0.209 nan 4.420 nan 0.000 0.261 812 P C 0.314 177.642 177.300 0.047 0.000 1.203 812 P CA 0.341 63.485 63.100 0.073 0.000 0.767 812 P CB 0.469 32.226 31.700 0.094 0.000 0.785 813 A N 4.268 127.115 122.820 0.045 0.000 2.455 813 A HA 0.052 4.371 4.320 -0.001 0.000 0.244 813 A C 0.243 177.843 177.584 0.027 0.000 1.099 813 A CA -0.051 52.004 52.037 0.031 0.000 0.786 813 A CB -0.030 18.988 19.000 0.029 0.000 1.051 813 A HN 0.588 nan 8.150 nan 0.000 0.508 814 Q N 0.733 120.547 119.800 0.023 0.000 2.267 814 Q HA 0.270 4.609 4.340 -0.001 0.000 0.255 814 Q C -0.723 175.292 176.000 0.025 0.000 0.923 814 Q CA -0.592 55.224 55.803 0.022 0.000 0.925 814 Q CB 0.929 29.678 28.738 0.018 0.000 1.195 814 Q HN 0.571 nan 8.270 nan 0.000 0.417 815 E N 1.975 122.192 120.200 0.028 0.000 2.406 815 E HA 0.042 4.391 4.350 -0.001 0.000 0.258 815 E C -0.794 175.835 176.600 0.048 0.000 1.043 815 E CA 0.134 56.560 56.400 0.044 0.000 0.929 815 E CB 0.567 30.294 29.700 0.046 0.000 0.969 815 E HN 0.253 nan 8.360 nan 0.000 0.462 816 V N 6.310 126.264 119.914 0.066 0.000 2.398 816 V HA 0.238 4.357 4.120 -0.001 0.000 0.286 816 V C -1.922 174.205 176.094 0.056 0.000 1.026 816 V CA -1.843 60.484 62.300 0.045 0.000 0.868 816 V CB 1.514 33.354 31.823 0.029 0.000 0.982 816 V HN 0.531 nan 8.190 nan 0.000 0.443 817 P HA 0.275 nan 4.420 nan 0.000 0.269 817 P C -2.622 174.585 177.300 -0.154 0.000 1.215 817 P CA -0.805 62.260 63.100 -0.059 0.000 0.780 817 P CB -0.155 31.507 31.700 -0.063 0.000 0.898 818 P HA 0.376 nan 4.420 nan 0.000 0.282 818 P C -2.492 174.620 177.300 -0.313 0.000 1.259 818 P CA -1.824 61.000 63.100 -0.459 0.000 0.826 818 P CB -0.763 30.393 31.700 -0.907 0.000 1.064 819 P HA 0.032 nan 4.420 nan 0.000 0.268 819 P C -0.751 176.447 177.300 -0.170 0.000 1.208 819 P CA 0.298 63.229 63.100 -0.282 0.000 0.777 819 P CB -0.200 31.181 31.700 -0.531 0.000 0.875 820 T N 0.000 114.511 114.554 -0.071 0.000 3.816 820 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 820 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 820 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 820 T HN 0.000 nan 8.240 nan 0.000 0.658