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 1jmm_1_A DATA FIRST_RESID 464 DATA SEQUENCE QKDLADYPVK LKAYEDEQAS IKAALAELEK HKNEDGNLTE PSAQNLVYDL DATA SEQUENCE EPNANLSLTT DGKFLKASAV DDAFSKSTSK AKYVQKILQL DDLDITNLEQ DATA SEQUENCE SNDVASSXEL YGNFGDKAGW STTVSNNSQV KWGSVLLERG QSATATYTNL DATA SEQUENCE QNSYYNGKKI SKIVYKYTVD PKSKFQGQKV WLGIFTDPTL GVFASAYTGQ DATA SEQUENCE VEKNTSIFIK NEFTFYDEDG KPINFDNALL SVASLNREHN SIEXAKDYSG DATA SEQUENCE KFVKISGSSI GEKNGXIYAT DTLNFKQGEG GSRWTXYKNS QAGSGWDSSD DATA SEQUENCE APNSWYGAGA IKXSGPNNHV TVGATSATNV XPVSDXPVVP GKDNTDGKKP DATA SEQUENCE NIWYSLNGKI RAVNVPKVTK EKPTPPV 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 464 Q HA 0.000 nan 4.340 nan 0.000 0.214 464 Q C 0.000 176.008 176.000 0.014 0.000 1.003 464 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 464 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 465 K N -1.389 119.023 120.400 0.020 0.000 2.525 465 K HA -0.020 4.298 4.320 -0.003 0.000 0.192 465 K C 0.101 176.723 176.600 0.038 0.000 1.029 465 K CA 0.976 57.278 56.287 0.025 0.000 1.029 465 K CB 0.341 32.855 32.500 0.024 0.000 0.814 465 K HN 0.123 nan 8.250 nan 0.000 0.503 466 D N 1.922 122.347 120.400 0.042 0.000 2.123 466 D HA -0.164 4.474 4.640 -0.003 0.000 0.196 466 D C 1.580 177.939 176.300 0.097 0.000 0.992 466 D CA 1.274 55.316 54.000 0.071 0.000 0.833 466 D CB -0.146 40.694 40.800 0.066 0.000 0.954 466 D HN 0.190 nan 8.370 nan 0.000 0.455 467 L N 0.100 121.350 121.223 0.045 0.000 2.353 467 L HA -0.108 4.231 4.340 -0.003 0.000 0.220 467 L C 2.194 179.103 176.870 0.064 0.000 1.133 467 L CA 0.771 55.624 54.840 0.022 0.000 0.798 467 L CB -0.345 41.696 42.059 -0.029 0.000 0.922 467 L HN 0.076 nan 8.230 nan 0.000 0.445 468 A N -0.877 121.981 122.820 0.062 0.000 2.044 468 A HA -0.070 4.249 4.320 -0.003 0.000 0.213 468 A C 1.811 179.438 177.584 0.073 0.000 1.169 468 A CA 0.802 52.874 52.037 0.057 0.000 0.724 468 A CB -0.022 19.001 19.000 0.038 0.000 0.840 468 A HN 0.296 nan 8.150 nan 0.000 0.463 469 D N -1.843 118.608 120.400 0.085 0.000 2.301 469 D HA -0.026 4.612 4.640 -0.003 0.000 0.206 469 D C 1.501 177.857 176.300 0.092 0.000 0.979 469 D CA 0.603 54.645 54.000 0.071 0.000 0.874 469 D CB -0.313 40.519 40.800 0.053 0.000 0.968 469 D HN 0.494 nan 8.370 nan 0.000 0.510 470 Y N 2.492 122.794 120.300 0.004 0.000 2.151 470 Y HA -0.175 4.374 4.550 -0.003 0.000 0.284 470 Y C -0.937 174.968 175.900 0.008 0.000 1.166 470 Y CA 1.767 59.868 58.100 0.002 0.000 1.163 470 Y CB -1.150 37.309 38.460 -0.002 0.000 0.974 470 Y HN 0.012 nan 8.280 nan 0.000 0.511 471 P HA -0.237 nan 4.420 nan 0.000 0.214 471 P C 1.940 179.248 177.300 0.013 0.000 1.163 471 P CA 2.851 66.033 63.100 0.136 0.000 0.889 471 P CB -0.353 31.419 31.700 0.119 0.000 0.790 472 V N -2.464 117.453 119.914 0.005 0.000 2.548 472 V HA -0.155 3.963 4.120 -0.003 0.000 0.249 472 V C 2.001 178.065 176.094 -0.050 0.000 1.055 472 V CA 1.540 63.831 62.300 -0.015 0.000 1.065 472 V CB -1.332 30.489 31.823 -0.002 0.000 0.681 472 V HN 0.018 nan 8.190 nan 0.000 0.462 473 K N 0.156 120.497 120.400 -0.098 0.000 2.025 473 K HA -0.036 4.282 4.320 -0.003 0.000 0.207 473 K C 2.157 178.657 176.600 -0.166 0.000 1.049 473 K CA 1.743 57.948 56.287 -0.137 0.000 0.933 473 K CB -0.420 31.968 32.500 -0.188 0.000 0.714 473 K HN 0.454 nan 8.250 nan 0.000 0.438 474 L N 1.918 122.956 121.223 -0.308 0.000 2.131 474 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 474 L C 2.206 179.064 176.870 -0.019 0.000 1.092 474 L CA 1.750 56.450 54.840 -0.233 0.000 0.759 474 L CB -0.225 41.617 42.059 -0.363 0.000 0.903 474 L HN 0.023 nan 8.230 nan 0.000 0.435 475 K N -0.745 119.636 120.400 -0.032 0.000 2.062 475 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 475 K C 2.032 178.629 176.600 -0.004 0.000 1.051 475 K CA 1.079 57.363 56.287 -0.004 0.000 0.941 475 K CB -0.214 32.282 32.500 -0.006 0.000 0.719 475 K HN 0.398 nan 8.250 nan 0.000 0.440 476 A N 0.492 123.309 122.820 -0.005 0.000 1.933 476 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 476 A C 2.044 179.633 177.584 0.009 0.000 1.175 476 A CA 1.462 53.495 52.037 -0.007 0.000 0.628 476 A CB -0.848 18.146 19.000 -0.010 0.000 0.814 476 A HN 0.595 nan 8.150 nan 0.000 0.444 477 Y N 0.578 120.827 120.300 -0.086 0.000 2.092 477 Y HA -0.175 4.373 4.550 -0.003 0.000 0.282 477 Y C 2.243 178.105 175.900 -0.064 0.000 1.126 477 Y CA 2.218 60.269 58.100 -0.082 0.000 1.111 477 Y CB -0.671 37.729 38.460 -0.100 0.000 0.987 477 Y HN 0.432 nan 8.280 nan 0.000 0.489 478 E N -0.030 120.090 120.200 -0.132 0.000 2.130 478 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 478 E C 1.692 178.180 176.600 -0.186 0.000 0.998 478 E CA 1.577 57.856 56.400 -0.202 0.000 0.806 478 E CB -0.165 29.524 29.700 -0.017 0.000 0.738 478 E HN 0.569 nan 8.360 nan 0.000 0.459 479 D N 0.214 120.542 120.400 -0.120 0.000 2.078 479 D HA -0.179 4.460 4.640 -0.003 0.000 0.193 479 D C 1.808 178.032 176.300 -0.126 0.000 0.990 479 D CA 1.070 55.012 54.000 -0.096 0.000 0.827 479 D CB -0.263 40.501 40.800 -0.060 0.000 0.975 479 D HN 0.185 nan 8.370 nan 0.000 0.451 480 E N 0.069 120.182 120.200 -0.145 0.000 2.058 480 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 480 E C 1.994 178.475 176.600 -0.198 0.000 0.997 480 E CA 1.192 57.505 56.400 -0.146 0.000 0.801 480 E CB 0.037 29.660 29.700 -0.128 0.000 0.746 480 E HN 0.019 nan 8.360 nan 0.000 0.450 481 Q N 0.397 119.992 119.800 -0.342 0.000 2.077 481 Q HA -0.195 4.144 4.340 -0.003 0.000 0.206 481 Q C 1.861 177.731 176.000 -0.217 0.000 0.989 481 Q CA 2.396 57.973 55.803 -0.377 0.000 0.853 481 Q CB -0.491 27.834 28.738 -0.687 0.000 0.907 481 Q HN 0.373 nan 8.270 nan 0.000 0.418 482 A N -0.970 121.740 122.820 -0.183 0.000 1.929 482 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 482 A C 2.213 179.744 177.584 -0.088 0.000 1.176 482 A CA 1.577 53.546 52.037 -0.113 0.000 0.628 482 A CB -0.880 18.066 19.000 -0.091 0.000 0.816 482 A HN 0.428 nan 8.150 nan 0.000 0.444 483 S N -0.465 115.180 115.700 -0.092 0.000 2.402 483 S HA -0.080 4.388 4.470 -0.003 0.000 0.229 483 S C 1.840 176.402 174.600 -0.064 0.000 1.021 483 S CA 1.315 59.473 58.200 -0.069 0.000 0.974 483 S CB -0.485 62.675 63.200 -0.067 0.000 0.800 483 S HN 0.497 nan 8.310 nan 0.000 0.484 484 I N 0.985 121.508 120.570 -0.079 0.000 2.406 484 I HA -0.080 4.088 4.170 -0.003 0.000 0.249 484 I C 2.577 178.661 176.117 -0.056 0.000 1.122 484 I CA 1.076 62.336 61.300 -0.067 0.000 1.431 484 I CB -0.289 37.664 38.000 -0.079 0.000 1.087 484 I HN 0.322 nan 8.210 nan 0.000 0.424 485 K N 1.631 121.993 120.400 -0.063 0.000 2.057 485 K HA -0.197 4.122 4.320 -0.003 0.000 0.207 485 K C 2.171 178.748 176.600 -0.038 0.000 1.049 485 K CA 1.615 57.872 56.287 -0.050 0.000 0.931 485 K CB -0.095 32.373 32.500 -0.054 0.000 0.714 485 K HN 0.273 nan 8.250 nan 0.000 0.440 486 A N 0.954 123.751 122.820 -0.038 0.000 1.930 486 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 486 A C 2.299 179.871 177.584 -0.021 0.000 1.175 486 A CA 1.702 53.722 52.037 -0.028 0.000 0.627 486 A CB -0.683 18.300 19.000 -0.028 0.000 0.815 486 A HN 0.495 nan 8.150 nan 0.000 0.443 487 A N -0.212 122.593 122.820 -0.025 0.000 1.930 487 A HA -0.004 4.315 4.320 -0.003 0.000 0.217 487 A C 2.143 179.719 177.584 -0.012 0.000 1.175 487 A CA 1.405 53.432 52.037 -0.018 0.000 0.627 487 A CB -0.524 18.461 19.000 -0.026 0.000 0.815 487 A HN 0.471 nan 8.150 nan 0.000 0.443 488 L N -0.938 120.273 121.223 -0.020 0.000 2.056 488 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 488 L C 3.070 179.931 176.870 -0.016 0.000 1.078 488 L CA 1.008 55.836 54.840 -0.020 0.000 0.749 488 L CB -0.594 41.450 42.059 -0.026 0.000 0.901 488 L HN 0.432 nan 8.230 nan 0.000 0.433 489 A N -0.022 122.788 122.820 -0.018 0.000 1.972 489 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 489 A C 2.178 179.754 177.584 -0.014 0.000 1.169 489 A CA 1.871 53.896 52.037 -0.020 0.000 0.635 489 A CB -0.356 18.631 19.000 -0.021 0.000 0.810 489 A HN 0.399 nan 8.150 nan 0.000 0.446 490 E N 0.228 120.431 120.200 0.005 0.000 2.107 490 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 490 E C 1.718 178.374 176.600 0.094 0.000 0.982 490 E CA 0.951 57.374 56.400 0.039 0.000 0.809 490 E CB -0.426 29.304 29.700 0.050 0.000 0.756 490 E HN 0.568 nan 8.360 nan 0.000 0.459 491 L N 0.548 121.816 121.223 0.075 0.000 2.275 491 L HA -0.064 4.274 4.340 -0.003 0.000 0.215 491 L C 2.240 179.130 176.870 0.032 0.000 1.119 491 L CA 0.934 55.834 54.840 0.099 0.000 0.790 491 L CB -0.306 41.772 42.059 0.030 0.000 0.919 491 L HN 0.154 nan 8.230 nan 0.000 0.443 492 E N 1.629 121.818 120.200 -0.017 0.000 2.219 492 E HA -0.246 4.102 4.350 -0.003 0.000 0.198 492 E C 1.771 178.314 176.600 -0.095 0.000 0.998 492 E CA 1.377 57.747 56.400 -0.050 0.000 0.818 492 E CB -0.010 29.660 29.700 -0.049 0.000 0.741 492 E HN 0.561 nan 8.360 nan 0.000 0.477 493 K N -1.861 118.431 120.400 -0.179 0.000 2.374 493 K HA 0.070 4.388 4.320 -0.003 0.000 0.196 493 K C 0.706 177.058 176.600 -0.413 0.000 1.023 493 K CA 0.303 56.410 56.287 -0.300 0.000 1.103 493 K CB 0.223 32.498 32.500 -0.375 0.000 0.848 493 K HN 0.129 nan 8.250 nan 0.000 0.528 494 H N 1.421 120.461 119.070 -0.051 0.000 2.893 494 H HA 0.112 4.667 4.556 -0.003 0.000 0.270 494 H C 0.964 176.244 175.328 -0.079 0.000 1.095 494 H CA 0.163 56.175 56.048 -0.061 0.000 1.186 494 H CB 0.737 30.463 29.762 -0.060 0.000 1.562 494 H HN 0.343 nan 8.280 nan 0.000 0.536 495 K N 0.989 121.391 120.400 0.003 0.000 2.360 495 K HA -0.111 4.208 4.320 -0.003 0.000 0.201 495 K C 0.675 177.239 176.600 -0.060 0.000 1.046 495 K CA 1.528 57.792 56.287 -0.039 0.000 0.940 495 K CB -0.124 32.346 32.500 -0.050 0.000 0.748 495 K HN 0.160 nan 8.250 nan 0.000 0.465 496 N N 0.549 119.220 118.700 -0.049 0.000 2.235 496 N HA 0.048 4.787 4.740 -0.003 0.000 0.209 496 N C -0.832 174.644 175.510 -0.057 0.000 1.122 496 N CA -0.299 52.718 53.050 -0.055 0.000 0.845 496 N CB 0.524 38.984 38.487 -0.044 0.000 1.004 496 N HN 0.290 nan 8.380 nan 0.000 0.499 497 E N 0.854 121.020 120.200 -0.057 0.000 2.242 497 E HA 0.122 4.470 4.350 -0.003 0.000 0.275 497 E C -0.941 175.557 176.600 -0.171 0.000 1.002 497 E CA -0.842 55.519 56.400 -0.065 0.000 0.841 497 E CB 0.970 30.667 29.700 -0.005 0.000 1.109 497 E HN 0.077 nan 8.360 nan 0.000 0.394 498 D N 1.022 121.313 120.400 -0.182 0.000 2.648 498 D HA 0.022 4.660 4.640 -0.003 0.000 0.229 498 D C 1.143 176.983 176.300 -0.767 0.000 1.119 498 D CA 1.817 55.577 54.000 -0.401 0.000 0.850 498 D CB 0.404 41.154 40.800 -0.084 0.000 1.169 498 D HN 0.761 nan 8.370 nan 0.000 0.489 499 G N 2.318 110.187 108.800 -1.552 0.000 2.184 499 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.264 499 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.264 499 G C 0.280 174.766 174.900 -0.691 0.000 0.975 499 G CA -0.171 43.902 45.100 -1.712 0.000 0.642 499 G HN 0.588 nan 8.290 nan 0.000 0.536 500 N N 0.105 118.534 118.700 -0.451 0.000 2.443 500 N HA 0.456 5.195 4.740 -0.003 0.000 0.295 500 N C 0.274 175.667 175.510 -0.195 0.000 1.076 500 N CA -0.596 52.308 53.050 -0.243 0.000 0.919 500 N CB 1.368 39.764 38.487 -0.153 0.000 1.176 500 N HN 0.157 nan 8.380 nan 0.000 0.487 501 L N 1.897 123.033 121.223 -0.145 0.000 2.462 501 L HA -0.025 4.313 4.340 -0.003 0.000 0.272 501 L C 2.108 178.907 176.870 -0.119 0.000 1.166 501 L CA -0.032 54.728 54.840 -0.134 0.000 0.880 501 L CB 0.576 42.567 42.059 -0.113 0.000 1.142 501 L HN 0.751 nan 8.230 nan 0.000 0.473 502 T N -0.316 114.162 114.554 -0.127 0.000 2.778 502 T HA -0.185 4.163 4.350 -0.003 0.000 0.269 502 T C 0.695 175.343 174.700 -0.086 0.000 1.050 502 T CA 1.060 63.100 62.100 -0.100 0.000 1.137 502 T CB -0.146 68.664 68.868 -0.096 0.000 0.860 502 T HN 0.563 nan 8.240 nan 0.000 0.468 503 E N 2.492 122.633 120.200 -0.097 0.000 2.173 503 E HA 0.313 4.662 4.350 -0.003 0.000 0.249 503 E C -2.778 173.778 176.600 -0.072 0.000 0.923 503 E CA -2.563 53.790 56.400 -0.078 0.000 0.754 503 E CB 1.197 30.848 29.700 -0.083 0.000 1.177 503 E HN 0.317 nan 8.360 nan 0.000 0.430 504 P HA -0.115 nan 4.420 nan 0.000 0.261 504 P C -0.964 176.309 177.300 -0.046 0.000 1.173 504 P CA 0.560 63.630 63.100 -0.050 0.000 0.760 504 P CB 0.581 32.258 31.700 -0.038 0.000 0.783 505 S N 1.374 117.047 115.700 -0.046 0.000 2.552 505 S HA 0.750 5.218 4.470 -0.003 0.000 0.272 505 S C -1.001 173.577 174.600 -0.036 0.000 1.150 505 S CA -1.012 57.164 58.200 -0.040 0.000 0.849 505 S CB 1.223 64.397 63.200 -0.044 0.000 1.113 505 S HN 0.434 nan 8.310 nan 0.000 0.458 506 A N 0.727 123.529 122.820 -0.030 0.000 2.271 506 A HA 0.778 5.096 4.320 -0.003 0.000 0.288 506 A C -0.095 177.475 177.584 -0.023 0.000 1.094 506 A CA -0.470 51.550 52.037 -0.028 0.000 0.828 506 A CB 0.640 19.622 19.000 -0.030 0.000 1.091 506 A HN 0.893 nan 8.150 nan 0.000 0.493 507 Q N 0.525 120.315 119.800 -0.016 0.000 2.394 507 Q HA 0.286 4.624 4.340 -0.003 0.000 0.259 507 Q C -0.168 175.835 176.000 0.004 0.000 1.021 507 Q CA -0.266 55.533 55.803 -0.007 0.000 0.805 507 Q CB 0.543 29.283 28.738 0.002 0.000 1.226 507 Q HN 0.715 nan 8.270 nan 0.000 0.476 508 N N 3.518 122.223 118.700 0.009 0.000 2.398 508 N HA 0.051 4.789 4.740 -0.003 0.000 0.188 508 N C -0.482 175.067 175.510 0.065 0.000 1.122 508 N CA -0.041 53.001 53.050 -0.013 0.000 0.866 508 N CB 0.285 38.726 38.487 -0.078 0.000 0.970 508 N HN 0.419 nan 8.380 nan 0.000 0.462 509 L N 1.062 122.347 121.223 0.103 0.000 2.277 509 L HA 0.460 4.798 4.340 -0.003 0.000 0.284 509 L C -1.090 175.880 176.870 0.167 0.000 1.028 509 L CA -0.913 54.020 54.840 0.154 0.000 0.835 509 L CB 1.396 43.431 42.059 -0.040 0.000 1.215 509 L HN -0.155 nan 8.230 nan 0.000 0.425 510 V N 6.605 126.664 119.914 0.240 0.000 2.334 510 V HA 0.277 4.395 4.120 -0.003 0.000 0.267 510 V C -1.005 175.307 176.094 0.364 0.000 1.040 510 V CA -0.321 62.135 62.300 0.259 0.000 0.866 510 V CB 0.375 32.367 31.823 0.283 0.000 1.019 510 V HN 0.680 nan 8.190 nan 0.000 0.468 511 Y N 5.404 125.789 120.300 0.142 0.000 2.412 511 Y HA 0.436 4.984 4.550 -0.003 0.000 0.339 511 Y C -0.310 175.658 175.900 0.114 0.000 1.151 511 Y CA -1.591 56.603 58.100 0.158 0.000 1.355 511 Y CB 1.098 39.688 38.460 0.216 0.000 1.120 511 Y HN 0.775 nan 8.280 nan 0.000 0.529 512 D N 2.258 122.622 120.400 -0.061 0.000 2.475 512 D HA 0.223 4.862 4.640 -0.003 0.000 0.306 512 D C -1.070 175.173 176.300 -0.094 0.000 1.304 512 D CA 0.002 53.917 54.000 -0.142 0.000 0.862 512 D CB 0.596 41.372 40.800 -0.041 0.000 1.306 512 D HN 0.188 nan 8.370 nan 0.000 0.494 513 L N 1.140 122.343 121.223 -0.034 0.000 2.568 513 L HA 0.507 4.845 4.340 -0.003 0.000 0.262 513 L C -1.463 175.425 176.870 0.030 0.000 0.980 513 L CA -0.005 54.834 54.840 -0.001 0.000 0.882 513 L CB 1.647 43.725 42.059 0.032 0.000 1.198 513 L HN -0.076 nan 8.230 nan 0.000 0.425 514 E N 5.711 125.918 120.200 0.013 0.000 4.090 514 E HA 0.243 4.591 4.350 -0.003 0.000 0.235 514 E C -2.245 174.379 176.600 0.039 0.000 1.187 514 E CA -1.003 55.424 56.400 0.046 0.000 1.308 514 E CB 1.041 30.785 29.700 0.073 0.000 1.222 514 E HN 0.434 nan 8.360 nan 0.000 0.414 515 P HA -0.090 nan 4.420 nan 0.000 0.222 515 P C 0.516 177.836 177.300 0.033 0.000 1.147 515 P CA 0.910 64.027 63.100 0.028 0.000 0.790 515 P CB 0.507 32.218 31.700 0.018 0.000 0.780 516 N N -0.619 118.105 118.700 0.039 0.000 2.205 516 N HA 0.152 4.890 4.740 -0.003 0.000 0.201 516 N C 0.740 176.282 175.510 0.052 0.000 1.128 516 N CA -0.084 52.986 53.050 0.034 0.000 0.867 516 N CB 0.347 38.850 38.487 0.026 0.000 0.996 516 N HN 0.087 nan 8.380 nan 0.000 0.503 517 A N 1.139 124.008 122.820 0.082 0.000 2.507 517 A HA 0.100 4.418 4.320 -0.003 0.000 0.235 517 A C 0.345 178.003 177.584 0.123 0.000 1.070 517 A CA 0.208 52.316 52.037 0.118 0.000 0.768 517 A CB -0.064 19.036 19.000 0.167 0.000 1.011 517 A HN 0.305 nan 8.150 nan 0.000 0.502 518 N N -0.833 117.939 118.700 0.120 0.000 2.473 518 N HA 0.520 5.258 4.740 -0.003 0.000 0.291 518 N C -0.865 174.714 175.510 0.114 0.000 1.083 518 N CA -0.510 52.590 53.050 0.084 0.000 0.951 518 N CB 1.352 39.866 38.487 0.045 0.000 1.164 518 N HN 0.557 nan 8.380 nan 0.000 0.480 519 L N 0.886 122.149 121.223 0.066 0.000 2.365 519 L HA 0.629 4.967 4.340 -0.003 0.000 0.273 519 L C -1.086 175.761 176.870 -0.040 0.000 1.000 519 L CA -0.189 54.651 54.840 0.000 0.000 0.819 519 L CB 1.925 44.022 42.059 0.064 0.000 1.284 519 L HN 0.399 nan 8.230 nan 0.000 0.418 520 S N 4.902 120.547 115.700 -0.092 0.000 2.538 520 S HA 0.803 5.272 4.470 -0.003 0.000 0.288 520 S C -1.036 173.553 174.600 -0.019 0.000 1.108 520 S CA -0.505 57.669 58.200 -0.044 0.000 0.971 520 S CB 1.408 64.584 63.200 -0.040 0.000 1.041 520 S HN 0.589 nan 8.310 nan 0.000 0.483 521 L N 2.396 123.663 121.223 0.073 0.000 2.354 521 L HA 0.778 5.116 4.340 -0.003 0.000 0.264 521 L C -0.156 176.901 176.870 0.311 0.000 1.008 521 L CA -0.662 54.290 54.840 0.187 0.000 0.819 521 L CB 2.558 44.805 42.059 0.314 0.000 1.339 521 L HN 0.774 nan 8.230 nan 0.000 0.420 522 T N -2.306 112.395 114.554 0.246 0.000 2.896 522 T HA 0.738 5.086 4.350 -0.003 0.000 0.297 522 T C -0.673 174.055 174.700 0.046 0.000 1.108 522 T CA -0.793 61.441 62.100 0.222 0.000 1.004 522 T CB 2.310 71.252 68.868 0.123 0.000 1.159 522 T HN 0.613 nan 8.240 nan 0.000 0.499 523 T N 0.087 114.584 114.554 -0.095 0.000 2.886 523 T HA 0.426 4.774 4.350 -0.003 0.000 0.330 523 T C -1.054 173.563 174.700 -0.138 0.000 1.488 523 T CA -0.448 61.546 62.100 -0.176 0.000 1.054 523 T CB 1.524 70.142 68.868 -0.417 0.000 1.348 523 T HN 0.792 nan 8.240 nan 0.000 0.489 524 D N 1.133 121.487 120.400 -0.077 0.000 2.340 524 D HA 0.287 4.926 4.640 -0.003 0.000 0.217 524 D C 1.093 177.359 176.300 -0.058 0.000 1.081 524 D CA -0.068 53.904 54.000 -0.047 0.000 0.842 524 D CB 0.156 40.949 40.800 -0.012 0.000 0.934 524 D HN 0.600 nan 8.370 nan 0.000 0.511 525 G N -0.214 108.522 108.800 -0.106 0.000 3.075 525 G HA2 0.442 4.401 3.960 -0.003 0.000 0.156 525 G HA3 0.442 4.401 3.960 -0.003 0.000 0.156 525 G C -0.294 174.521 174.900 -0.140 0.000 1.403 525 G CA -0.641 44.404 45.100 -0.090 0.000 1.033 525 G HN -0.069 nan 8.290 nan 0.000 0.589 526 K N -0.242 120.080 120.400 -0.130 0.000 2.378 526 K HA 0.464 4.782 4.320 -0.003 0.000 0.252 526 K C -1.601 174.932 176.600 -0.112 0.000 0.931 526 K CA -0.587 55.638 56.287 -0.102 0.000 0.794 526 K CB 2.161 34.658 32.500 -0.006 0.000 1.181 526 K HN 0.236 nan 8.250 nan 0.000 0.425 527 F N 1.541 121.524 119.950 0.056 0.000 2.389 527 F HA 0.339 4.865 4.527 -0.003 0.000 0.337 527 F C 0.678 176.511 175.800 0.054 0.000 1.112 527 F CA -0.503 57.535 58.000 0.064 0.000 1.192 527 F CB 0.598 39.628 39.000 0.050 0.000 1.185 527 F HN 0.131 nan 8.300 nan 0.000 0.552 528 L N 3.524 124.917 121.223 0.284 0.000 2.313 528 L HA 0.388 4.726 4.340 -0.003 0.000 0.283 528 L C -0.112 176.820 176.870 0.103 0.000 1.013 528 L CA -1.061 53.865 54.840 0.145 0.000 0.816 528 L CB 1.445 43.569 42.059 0.108 0.000 1.236 528 L HN 0.528 nan 8.230 nan 0.000 0.419 529 K N 1.444 121.869 120.400 0.042 0.000 2.469 529 K HA 0.072 4.391 4.320 -0.003 0.000 0.274 529 K C 1.005 177.585 176.600 -0.033 0.000 0.983 529 K CA 0.215 56.505 56.287 0.005 0.000 0.974 529 K CB 0.844 33.334 32.500 -0.017 0.000 0.913 529 K HN 0.766 nan 8.250 nan 0.000 0.493 530 A N 1.935 124.737 122.820 -0.029 0.000 1.972 530 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 530 A C 2.184 179.662 177.584 -0.177 0.000 1.169 530 A CA 1.940 53.936 52.037 -0.068 0.000 0.635 530 A CB -0.629 18.390 19.000 0.032 0.000 0.810 530 A HN 0.828 nan 8.150 nan 0.000 0.446 531 S N 0.134 115.768 115.700 -0.111 0.000 2.402 531 S HA 0.061 4.530 4.470 -0.003 0.000 0.229 531 S C 2.060 176.562 174.600 -0.163 0.000 1.021 531 S CA 1.218 59.346 58.200 -0.120 0.000 0.974 531 S CB -0.598 62.560 63.200 -0.070 0.000 0.800 531 S HN 0.842 nan 8.310 nan 0.000 0.484 532 A N 1.513 124.243 122.820 -0.151 0.000 1.898 532 A HA 0.113 4.431 4.320 -0.003 0.000 0.216 532 A C 2.394 179.827 177.584 -0.252 0.000 1.181 532 A CA 1.504 53.443 52.037 -0.164 0.000 0.620 532 A CB -1.048 17.880 19.000 -0.119 0.000 0.819 532 A HN 0.451 nan 8.150 nan 0.000 0.442 533 V N 0.515 120.240 119.914 -0.315 0.000 2.407 533 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 533 V C 2.294 178.106 176.094 -0.469 0.000 1.055 533 V CA 2.442 64.487 62.300 -0.425 0.000 1.049 533 V CB -0.804 30.773 31.823 -0.411 0.000 0.662 533 V HN 0.742 nan 8.190 nan 0.000 0.455 534 D N 0.013 120.047 120.400 -0.610 0.000 2.117 534 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 534 D C 1.803 177.968 176.300 -0.226 0.000 0.987 534 D CA 1.402 55.163 54.000 -0.398 0.000 0.829 534 D CB -0.071 40.596 40.800 -0.222 0.000 0.961 534 D HN 0.400 nan 8.370 nan 0.000 0.460 535 D N -0.145 120.120 120.400 -0.224 0.000 2.117 535 D HA -0.097 4.541 4.640 -0.003 0.000 0.198 535 D C 2.031 178.182 176.300 -0.249 0.000 0.982 535 D CA 1.204 55.081 54.000 -0.205 0.000 0.828 535 D CB -0.374 40.335 40.800 -0.152 0.000 0.967 535 D HN 0.323 nan 8.370 nan 0.000 0.464 536 A N 0.409 123.060 122.820 -0.281 0.000 1.933 536 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 536 A C 2.010 179.376 177.584 -0.364 0.000 1.175 536 A CA 0.959 52.793 52.037 -0.338 0.000 0.628 536 A CB -0.878 17.851 19.000 -0.451 0.000 0.814 536 A HN 0.109 nan 8.150 nan 0.000 0.444 537 F N 1.144 120.875 119.950 -0.364 0.000 2.186 537 F HA -0.139 4.386 4.527 -0.002 0.000 0.299 537 F C 2.889 178.343 175.800 -0.577 0.000 1.090 537 F CA 1.666 59.471 58.000 -0.324 0.000 1.307 537 F CB -0.203 38.708 39.000 -0.147 0.000 1.019 537 F HN 0.350 nan 8.300 nan 0.000 0.489 538 S N -1.180 114.074 115.700 -0.743 0.000 2.489 538 S HA 0.002 4.470 4.470 -0.003 0.000 0.228 538 S C 0.798 175.257 174.600 -0.235 0.000 0.995 538 S CA 0.175 57.883 58.200 -0.819 0.000 0.934 538 S CB -0.333 62.475 63.200 -0.653 0.000 0.771 538 S HN 0.187 nan 8.310 nan 0.000 0.522 539 K N 0.852 121.135 120.400 -0.195 0.000 2.267 539 K HA 0.554 4.872 4.320 -0.003 0.000 0.236 539 K C 0.686 177.237 176.600 -0.082 0.000 1.030 539 K CA -0.213 56.008 56.287 -0.111 0.000 0.930 539 K CB 1.019 33.445 32.500 -0.123 0.000 1.182 539 K HN 0.144 nan 8.250 nan 0.000 0.474 540 S N -0.146 115.517 115.700 -0.061 0.000 3.055 540 S HA -0.295 4.173 4.470 -0.003 0.000 0.628 540 S C 1.512 176.111 174.600 -0.003 0.000 3.040 540 S CA 2.051 60.223 58.200 -0.047 0.000 3.787 540 S CB -1.545 61.601 63.200 -0.090 0.000 0.299 540 S HN 0.917 nan 8.310 nan 0.000 1.470 541 T N 0.123 114.685 114.554 0.014 0.000 2.918 541 T HA -0.081 4.268 4.350 -0.003 0.000 0.271 541 T C 1.675 176.441 174.700 0.110 0.000 1.104 541 T CA 2.148 64.299 62.100 0.085 0.000 1.114 541 T CB -0.924 68.049 68.868 0.175 0.000 0.855 541 T HN 1.171 nan 8.240 nan 0.000 0.518 542 S N 0.148 115.903 115.700 0.092 0.000 2.535 542 S HA 0.266 4.734 4.470 -0.003 0.000 0.214 542 S C 1.734 176.453 174.600 0.199 0.000 0.980 542 S CA -0.137 58.161 58.200 0.164 0.000 0.907 542 S CB -0.047 63.263 63.200 0.183 0.000 0.790 542 S HN 0.528 nan 8.310 nan 0.000 0.510 543 K N 2.102 122.576 120.400 0.123 0.000 2.034 543 K HA -0.165 4.153 4.320 -0.003 0.000 0.214 543 K C 2.286 178.997 176.600 0.185 0.000 1.051 543 K CA 1.605 57.978 56.287 0.144 0.000 0.931 543 K CB -0.726 31.817 32.500 0.072 0.000 0.715 543 K HN 0.427 nan 8.250 nan 0.000 0.446 544 A N 1.560 124.453 122.820 0.122 0.000 1.873 544 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 544 A C 1.994 179.630 177.584 0.087 0.000 1.193 544 A CA 1.829 53.919 52.037 0.088 0.000 0.629 544 A CB -0.465 18.572 19.000 0.062 0.000 0.826 544 A HN 0.237 nan 8.150 nan 0.000 0.447 545 K N -1.643 118.827 120.400 0.116 0.000 2.211 545 K HA -0.117 4.201 4.320 -0.003 0.000 0.203 545 K C 1.801 178.463 176.600 0.104 0.000 1.050 545 K CA 1.282 57.625 56.287 0.092 0.000 0.945 545 K CB -0.522 32.054 32.500 0.127 0.000 0.732 545 K HN 0.670 nan 8.250 nan 0.000 0.451 546 Y N 1.698 122.045 120.300 0.078 0.000 2.145 546 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 546 Y C 2.105 177.971 175.900 -0.057 0.000 1.145 546 Y CA 1.068 59.242 58.100 0.123 0.000 1.148 546 Y CB -0.343 38.264 38.460 0.245 0.000 0.981 546 Y HN -0.262 nan 8.280 nan 0.000 0.507 547 V N 0.666 120.608 119.914 0.048 0.000 2.568 547 V HA -0.321 3.797 4.120 -0.003 0.000 0.253 547 V C 1.615 177.560 176.094 -0.249 0.000 1.072 547 V CA 2.238 64.488 62.300 -0.084 0.000 1.084 547 V CB -0.705 31.123 31.823 0.009 0.000 0.676 547 V HN 0.511 nan 8.190 nan 0.000 0.469 548 Q N -0.378 119.265 119.800 -0.261 0.000 2.365 548 Q HA 0.139 4.477 4.340 -0.003 0.000 0.203 548 Q C 0.215 175.886 176.000 -0.549 0.000 0.929 548 Q CA -0.135 55.485 55.803 -0.306 0.000 0.948 548 Q CB 0.073 28.700 28.738 -0.184 0.000 1.043 548 Q HN 0.560 nan 8.270 nan 0.000 0.505 549 K N 0.604 120.416 120.400 -0.980 0.000 3.161 549 K HA -0.166 4.152 4.320 -0.003 0.000 0.270 549 K C -0.907 175.066 176.600 -1.046 0.000 1.115 549 K CA 0.448 55.567 56.287 -1.946 0.000 0.789 549 K CB -1.645 29.861 32.500 -1.656 0.000 1.256 549 K HN 0.304 nan 8.250 nan 0.000 0.492 550 I N 1.001 121.274 120.570 -0.496 0.000 2.533 550 I HA 0.211 4.379 4.170 -0.003 0.000 0.290 550 I C -0.400 175.798 176.117 0.136 0.000 1.056 550 I CA -1.221 60.025 61.300 -0.090 0.000 1.057 550 I CB 1.645 39.601 38.000 -0.074 0.000 1.240 550 I HN -0.136 nan 8.210 nan 0.000 0.423 551 L N 5.619 126.932 121.223 0.151 0.000 2.315 551 L HA 0.277 4.615 4.340 -0.003 0.000 0.278 551 L C 0.113 177.077 176.870 0.157 0.000 1.088 551 L CA -0.236 54.638 54.840 0.056 0.000 0.899 551 L CB 0.360 42.361 42.059 -0.096 0.000 1.277 551 L HN 0.504 nan 8.230 nan 0.000 0.431 552 Q N 2.143 122.130 119.800 0.311 0.000 2.678 552 Q HA 0.197 4.535 4.340 -0.003 0.000 0.222 552 Q C 0.876 177.047 176.000 0.285 0.000 1.281 552 Q CA -0.046 55.892 55.803 0.225 0.000 0.994 552 Q CB 0.344 29.194 28.738 0.186 0.000 1.452 552 Q HN 0.516 nan 8.270 nan 0.000 0.570 553 L N 1.528 122.817 121.223 0.110 0.000 2.043 553 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 553 L C 1.621 178.353 176.870 -0.230 0.000 1.075 553 L CA 1.949 56.689 54.840 -0.167 0.000 0.752 553 L CB -0.535 40.957 42.059 -0.945 0.000 0.891 553 L HN 0.670 nan 8.230 nan 0.000 0.432 554 D N -2.096 118.243 120.400 -0.102 0.000 2.371 554 D HA -0.137 4.501 4.640 -0.003 0.000 0.234 554 D C 0.675 177.029 176.300 0.090 0.000 1.049 554 D CA 0.516 54.650 54.000 0.224 0.000 0.907 554 D CB -0.145 40.787 40.800 0.220 0.000 0.891 554 D HN 0.356 nan 8.370 nan 0.000 0.531 555 D N -0.087 120.386 120.400 0.121 0.000 2.500 555 D HA 0.081 4.719 4.640 -0.003 0.000 0.217 555 D C 0.381 176.830 176.300 0.247 0.000 1.159 555 D CA -0.463 53.635 54.000 0.163 0.000 0.828 555 D CB 0.800 41.687 40.800 0.145 0.000 1.039 555 D HN 0.146 nan 8.370 nan 0.000 0.512 556 L N 2.088 123.389 121.223 0.130 0.000 2.499 556 L HA 0.088 4.426 4.340 -0.003 0.000 0.273 556 L C 0.041 176.926 176.870 0.024 0.000 1.195 556 L CA 0.249 55.011 54.840 -0.130 0.000 0.882 556 L CB 0.593 42.325 42.059 -0.545 0.000 1.133 556 L HN -0.230 nan 8.230 nan 0.000 0.483 557 D N 4.638 124.954 120.400 -0.140 0.000 2.393 557 D HA 0.060 4.698 4.640 -0.003 0.000 0.232 557 D C 1.198 177.360 176.300 -0.230 0.000 1.192 557 D CA -0.217 53.655 54.000 -0.213 0.000 0.882 557 D CB 0.618 41.283 40.800 -0.225 0.000 1.038 557 D HN 0.514 nan 8.370 nan 0.000 0.499 558 I N 2.901 123.371 120.570 -0.167 0.000 2.657 558 I HA -0.239 3.929 4.170 -0.003 0.000 0.261 558 I C 2.279 178.303 176.117 -0.155 0.000 1.212 558 I CA 1.082 62.294 61.300 -0.147 0.000 1.453 558 I CB -0.483 37.496 38.000 -0.035 0.000 1.092 558 I HN 0.410 nan 8.210 nan 0.000 0.452 559 T N 0.630 115.088 114.554 -0.160 0.000 2.737 559 T HA -0.182 4.167 4.350 -0.003 0.000 0.269 559 T C 1.457 176.079 174.700 -0.131 0.000 1.040 559 T CA 1.427 63.449 62.100 -0.132 0.000 1.142 559 T CB -0.342 68.445 68.868 -0.135 0.000 0.861 559 T HN 0.344 nan 8.240 nan 0.000 0.456 560 N N 1.054 119.653 118.700 -0.168 0.000 2.362 560 N HA 0.194 4.932 4.740 -0.003 0.000 0.211 560 N C 0.544 175.944 175.510 -0.183 0.000 1.170 560 N CA 0.233 53.183 53.050 -0.166 0.000 0.828 560 N CB 0.200 38.577 38.487 -0.184 0.000 1.034 560 N HN 0.415 nan 8.380 nan 0.000 0.475 561 L N -0.373 120.746 121.223 -0.173 0.000 3.135 561 L HA 0.227 4.565 4.340 -0.003 0.000 0.279 561 L C 0.702 177.518 176.870 -0.091 0.000 1.200 561 L CA 0.154 54.896 54.840 -0.164 0.000 1.016 561 L CB 0.531 42.450 42.059 -0.234 0.000 1.391 561 L HN -0.047 nan 8.230 nan 0.000 0.588 562 E N -0.104 120.050 120.200 -0.076 0.000 2.465 562 E HA 0.095 4.444 4.350 -0.003 0.000 0.195 562 E C -0.135 176.444 176.600 -0.035 0.000 1.028 562 E CA -0.169 56.205 56.400 -0.043 0.000 0.899 562 E CB 0.499 30.177 29.700 -0.037 0.000 1.032 562 E HN 0.325 nan 8.360 nan 0.000 0.468 563 Q N 0.178 119.952 119.800 -0.044 0.000 2.259 563 Q HA 0.207 4.545 4.340 -0.003 0.000 0.246 563 Q C 0.917 176.904 176.000 -0.023 0.000 0.920 563 Q CA -0.086 55.696 55.803 -0.034 0.000 0.895 563 Q CB 1.426 30.138 28.738 -0.043 0.000 1.220 563 Q HN -0.108 nan 8.270 nan 0.000 0.439 564 S N 1.411 117.102 115.700 -0.015 0.000 2.400 564 S HA -0.205 4.263 4.470 -0.003 0.000 0.232 564 S C 1.088 175.685 174.600 -0.006 0.000 1.025 564 S CA 1.714 59.910 58.200 -0.006 0.000 0.993 564 S CB -0.349 62.848 63.200 -0.004 0.000 0.808 564 S HN 0.814 nan 8.310 nan 0.000 0.478 565 N N 0.832 119.523 118.700 -0.014 0.000 2.521 565 N HA -0.004 4.734 4.740 -0.003 0.000 0.188 565 N C 0.437 175.936 175.510 -0.020 0.000 1.146 565 N CA 0.533 53.574 53.050 -0.015 0.000 0.893 565 N CB -0.004 38.470 38.487 -0.021 0.000 0.975 565 N HN 0.206 nan 8.380 nan 0.000 0.451 566 D N -0.093 120.295 120.400 -0.021 0.000 2.327 566 D HA 0.050 4.688 4.640 -0.003 0.000 0.205 566 D C -0.015 176.288 176.300 0.005 0.000 0.989 566 D CA 0.175 54.158 54.000 -0.027 0.000 0.873 566 D CB 0.412 41.183 40.800 -0.048 0.000 0.955 566 D HN 0.094 nan 8.370 nan 0.000 0.515 567 V N 1.598 121.525 119.914 0.022 0.000 2.585 567 V HA 0.347 4.465 4.120 -0.003 0.000 0.296 567 V C 0.586 176.723 176.094 0.071 0.000 1.035 567 V CA -0.291 62.044 62.300 0.058 0.000 1.084 567 V CB 1.031 32.885 31.823 0.052 0.000 0.953 567 V HN 0.089 nan 8.190 nan 0.000 0.483 568 A N 3.624 126.518 122.820 0.123 0.000 2.322 568 A HA 0.674 4.992 4.320 -0.003 0.000 0.327 568 A C 0.918 178.596 177.584 0.156 0.000 1.134 568 A CA 0.095 52.193 52.037 0.101 0.000 0.831 568 A CB 1.494 20.538 19.000 0.073 0.000 1.288 568 A HN 0.995 nan 8.150 nan 0.000 0.472 569 S N -0.469 115.280 115.700 0.081 0.000 2.528 569 S HA 0.230 4.699 4.470 -0.003 0.000 0.219 569 S C 0.733 175.356 174.600 0.037 0.000 0.985 569 S CA 0.736 58.997 58.200 0.103 0.000 0.914 569 S CB -0.590 62.638 63.200 0.046 0.000 0.776 569 S HN 1.715 nan 8.310 nan 0.000 0.526 573 L N 2.665 123.930 121.223 0.069 0.000 2.375 573 L HA 0.558 4.896 4.340 -0.003 0.000 0.271 573 L C -0.553 176.426 176.870 0.182 0.000 1.107 573 L CA -0.506 54.393 54.840 0.098 0.000 0.806 573 L CB 0.389 42.470 42.059 0.037 0.000 1.146 573 L HN 0.519 nan 8.230 nan 0.000 0.447 574 Y N 0.674 120.858 120.300 -0.193 0.000 2.588 574 Y HA 0.790 5.338 4.550 -0.004 0.000 0.343 574 Y C -0.002 175.403 175.900 -0.825 0.000 1.065 574 Y CA -0.167 57.645 58.100 -0.479 0.000 1.038 574 Y CB 2.283 40.426 38.460 -0.528 0.000 1.297 574 Y HN 0.666 nan 8.280 nan 0.000 0.467 575 G N 2.189 109.892 108.800 -1.828 0.000 2.352 575 G HA2 0.053 4.011 3.960 -0.003 0.000 0.283 575 G HA3 0.053 4.011 3.960 -0.003 0.000 0.283 575 G C -1.890 172.339 174.900 -1.118 0.000 1.308 575 G CA -0.696 43.620 45.100 -1.307 0.000 0.892 575 G HN 1.023 nan 8.290 nan 0.000 0.504 576 N N 0.502 118.919 118.700 -0.472 0.000 3.124 576 N HA 0.424 5.162 4.740 -0.003 0.000 0.284 576 N C 0.249 175.654 175.510 -0.175 0.000 1.209 576 N CA 0.089 52.926 53.050 -0.353 0.000 1.149 576 N CB -0.226 38.221 38.487 -0.066 0.000 1.434 576 N HN 0.848 nan 8.380 nan 0.000 0.529 577 F N -2.184 117.571 119.950 -0.324 0.000 2.637 577 F HA 0.466 4.991 4.527 -0.003 0.000 0.342 577 F C 1.234 176.910 175.800 -0.206 0.000 0.822 577 F CA -0.197 57.672 58.000 -0.217 0.000 1.046 577 F CB -0.240 38.648 39.000 -0.188 0.000 0.921 577 F HN 0.154 nan 8.300 nan 0.000 0.649 578 G N 1.635 110.061 108.800 -0.622 0.000 2.679 578 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.185 578 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.185 578 G C 0.288 175.037 174.900 -0.251 0.000 1.656 578 G CA 0.931 45.852 45.100 -0.300 0.000 0.892 578 G HN 0.404 nan 8.290 nan 0.000 0.389 579 D N -0.398 119.812 120.400 -0.316 0.000 2.336 579 D HA 0.110 4.748 4.640 -0.003 0.000 0.229 579 D C 0.963 177.054 176.300 -0.348 0.000 1.061 579 D CA 0.342 54.199 54.000 -0.239 0.000 0.875 579 D CB 0.263 40.946 40.800 -0.195 0.000 0.904 579 D HN 0.362 nan 8.370 nan 0.000 0.525 580 K N 0.106 120.177 120.400 -0.548 0.000 2.758 580 K HA 0.446 4.764 4.320 -0.003 0.000 0.208 580 K C 1.023 177.424 176.600 -0.332 0.000 1.091 580 K CA -0.190 55.615 56.287 -0.804 0.000 1.059 580 K CB 1.152 32.751 32.500 -1.501 0.000 0.801 580 K HN 0.073 nan 8.250 nan 0.000 0.470 581 A N 0.807 123.539 122.820 -0.147 0.000 1.972 581 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 581 A C 2.096 179.707 177.584 0.045 0.000 1.169 581 A CA 2.039 54.059 52.037 -0.029 0.000 0.635 581 A CB -0.584 18.415 19.000 -0.001 0.000 0.810 581 A HN 0.463 nan 8.150 nan 0.000 0.446 582 G N -1.492 107.375 108.800 0.113 0.000 2.430 582 G HA2 0.064 4.022 3.960 -0.003 0.000 0.216 582 G HA3 0.064 4.022 3.960 -0.003 0.000 0.216 582 G C 0.472 175.469 174.900 0.161 0.000 1.146 582 G CA 0.062 45.234 45.100 0.120 0.000 0.793 582 G HN 0.456 nan 8.290 nan 0.000 0.537 583 W N 1.685 122.910 121.300 -0.124 0.000 2.325 583 W HA 0.337 4.993 4.660 -0.007 0.000 0.351 583 W C 1.035 177.489 176.519 -0.109 0.000 1.279 583 W CA -0.000 57.262 57.345 -0.138 0.000 1.395 583 W CB 0.028 29.371 29.460 -0.195 0.000 1.250 583 W HN 0.192 nan 8.180 nan 0.000 0.629 584 S N -0.639 115.132 115.700 0.119 0.000 2.599 584 S HA 0.851 5.319 4.470 -0.003 0.000 0.294 584 S C -0.431 174.203 174.600 0.056 0.000 1.094 584 S CA -0.572 57.656 58.200 0.046 0.000 0.931 584 S CB 2.149 65.340 63.200 -0.016 0.000 1.093 584 S HN 0.573 nan 8.310 nan 0.000 0.488 585 T N -2.362 112.203 114.554 0.019 0.000 2.887 585 T HA 0.580 4.928 4.350 -0.003 0.000 0.292 585 T C 0.814 175.464 174.700 -0.082 0.000 1.087 585 T CA -0.112 61.987 62.100 -0.001 0.000 1.009 585 T CB 0.995 69.887 68.868 0.041 0.000 1.203 585 T HN 0.913 nan 8.240 nan 0.000 0.518 586 T N -0.893 113.577 114.554 -0.141 0.000 3.194 586 T HA 0.106 4.454 4.350 -0.003 0.000 0.251 586 T C 1.680 176.130 174.700 -0.417 0.000 1.132 586 T CA 0.553 62.541 62.100 -0.187 0.000 1.028 586 T CB -0.727 68.055 68.868 -0.142 0.000 0.976 586 T HN 0.862 nan 8.240 nan 0.000 0.535 587 V N -1.560 118.018 119.914 -0.559 0.000 3.431 587 V HA 0.432 4.551 4.120 -0.003 0.000 0.253 587 V C 1.079 176.909 176.094 -0.439 0.000 1.184 587 V CA 0.620 62.319 62.300 -1.002 0.000 1.104 587 V CB -0.173 30.951 31.823 -1.166 0.000 0.799 587 V HN 0.625 nan 8.190 nan 0.000 0.462 588 S N 0.103 115.672 115.700 -0.218 0.000 2.565 588 S HA 0.160 4.628 4.470 -0.003 0.000 0.207 588 S C 0.289 174.861 174.600 -0.047 0.000 0.769 588 S CA -0.010 58.143 58.200 -0.079 0.000 0.945 588 S CB -1.372 61.781 63.200 -0.079 0.000 1.653 588 S HN 1.189 nan 8.310 nan 0.000 0.509 589 N N 2.835 121.508 118.700 -0.046 0.000 1.414 589 N HA -0.398 4.340 4.740 -0.003 0.000 0.142 589 N C 0.350 175.851 175.510 -0.015 0.000 0.587 589 N CA 2.272 55.306 53.050 -0.027 0.000 1.068 589 N CB -1.745 36.731 38.487 -0.018 0.000 1.317 589 N HN 0.377 nan 8.380 nan 0.000 0.463 590 N N -0.595 118.100 118.700 -0.009 0.000 2.392 590 N HA 0.239 4.977 4.740 -0.003 0.000 0.177 590 N C -0.747 174.768 175.510 0.008 0.000 1.066 590 N CA 0.598 53.650 53.050 0.003 0.000 0.895 590 N CB 0.272 38.757 38.487 -0.002 0.000 0.988 590 N HN 0.473 nan 8.380 nan 0.000 0.457 591 S N 0.961 116.661 115.700 0.000 0.000 2.552 591 S HA -0.058 4.410 4.470 -0.003 0.000 0.289 591 S C 0.223 174.831 174.600 0.013 0.000 1.304 591 S CA -0.176 58.026 58.200 0.003 0.000 1.063 591 S CB 0.614 63.810 63.200 -0.006 0.000 0.848 591 S HN 0.268 nan 8.310 nan 0.000 0.499 592 Q N 1.728 121.541 119.800 0.022 0.000 2.330 592 Q HA 0.270 4.608 4.340 -0.003 0.000 0.279 592 Q C -1.175 174.855 176.000 0.051 0.000 1.024 592 Q CA 0.212 56.042 55.803 0.044 0.000 0.900 592 Q CB 0.411 29.173 28.738 0.039 0.000 1.221 592 Q HN 0.487 nan 8.270 nan 0.000 0.396 593 V N 4.275 124.251 119.914 0.104 0.000 2.808 593 V HA 0.469 4.587 4.120 -0.003 0.000 0.308 593 V C -1.054 175.202 176.094 0.270 0.000 1.099 593 V CA -0.843 61.554 62.300 0.163 0.000 0.920 593 V CB 2.431 34.337 31.823 0.139 0.000 1.014 593 V HN 0.769 nan 8.190 nan 0.000 0.425 594 K N 3.437 124.019 120.400 0.303 0.000 2.422 594 K HA 0.740 5.058 4.320 -0.003 0.000 0.251 594 K C -1.681 175.199 176.600 0.467 0.000 0.933 594 K CA -0.660 55.766 56.287 0.232 0.000 0.798 594 K CB 2.810 35.273 32.500 -0.062 0.000 1.238 594 K HN 0.728 nan 8.250 nan 0.000 0.428 595 W N -0.143 121.328 121.300 0.285 0.000 3.167 595 W HA 0.648 5.307 4.660 -0.002 0.000 0.324 595 W C -0.859 175.763 176.519 0.172 0.000 1.230 595 W CA -1.139 56.302 57.345 0.160 0.000 1.184 595 W CB 0.485 29.918 29.460 -0.045 0.000 1.414 595 W HN 0.617 nan 8.180 nan 0.000 0.551 596 G N 1.076 110.088 108.800 0.353 0.000 2.412 596 G HA2 0.579 4.538 3.960 -0.003 0.000 0.318 596 G HA3 0.579 4.538 3.960 -0.003 0.000 0.318 596 G C -1.282 173.875 174.900 0.428 0.000 1.146 596 G CA -0.912 44.370 45.100 0.304 0.000 0.882 596 G HN 0.533 nan 8.290 nan 0.000 0.501 597 S N -0.850 115.116 115.700 0.443 0.000 2.538 597 S HA 0.685 5.153 4.470 -0.003 0.000 0.288 597 S C -0.199 174.639 174.600 0.397 0.000 1.108 597 S CA -0.587 57.922 58.200 0.515 0.000 0.971 597 S CB 1.734 65.367 63.200 0.721 0.000 1.041 597 S HN 1.177 nan 8.310 nan 0.000 0.483 598 V N 1.003 121.099 119.914 0.303 0.000 3.040 598 V HA 0.705 4.823 4.120 -0.003 0.000 0.312 598 V C -1.040 175.163 176.094 0.180 0.000 1.115 598 V CA -0.965 61.428 62.300 0.156 0.000 0.998 598 V CB 1.876 33.691 31.823 -0.013 0.000 1.042 598 V HN 0.804 nan 8.190 nan 0.000 0.433 599 L N 3.397 124.678 121.223 0.096 0.000 2.298 599 L HA 0.652 4.990 4.340 -0.003 0.000 0.284 599 L C -1.176 175.720 176.870 0.043 0.000 1.013 599 L CA -0.451 54.446 54.840 0.095 0.000 0.824 599 L CB 1.265 43.364 42.059 0.067 0.000 1.221 599 L HN 0.695 nan 8.230 nan 0.000 0.418 600 L N 3.662 124.916 121.223 0.052 0.000 2.323 600 L HA 0.584 4.922 4.340 -0.003 0.000 0.265 600 L C -0.387 176.532 176.870 0.081 0.000 1.012 600 L CA -0.800 54.069 54.840 0.048 0.000 0.820 600 L CB 2.343 44.432 42.059 0.050 0.000 1.334 600 L HN 0.520 nan 8.230 nan 0.000 0.427 601 E N 0.545 120.798 120.200 0.088 0.000 2.264 601 E HA 0.465 4.813 4.350 -0.003 0.000 0.260 601 E C -0.951 175.729 176.600 0.133 0.000 0.961 601 E CA -1.130 55.345 56.400 0.125 0.000 0.834 601 E CB 1.599 31.351 29.700 0.086 0.000 1.230 601 E HN 0.391 nan 8.360 nan 0.000 0.412 602 R N 0.178 120.769 120.500 0.151 0.000 2.566 602 R HA -0.003 4.335 4.340 -0.003 0.000 0.273 602 R C 1.012 177.357 176.300 0.076 0.000 0.981 602 R CA 1.361 57.530 56.100 0.114 0.000 1.091 602 R CB -0.188 30.141 30.300 0.049 0.000 0.924 602 R HN 0.960 nan 8.270 nan 0.000 0.411 603 G N 1.479 110.324 108.800 0.076 0.000 2.304 603 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.252 603 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.252 603 G C 0.212 175.145 174.900 0.055 0.000 1.014 603 G CA 0.153 45.285 45.100 0.054 0.000 0.619 603 G HN 0.602 nan 8.290 nan 0.000 0.525 604 Q N 0.609 120.446 119.800 0.061 0.000 2.396 604 Q HA 0.601 4.939 4.340 -0.003 0.000 0.221 604 Q C 0.455 176.494 176.000 0.065 0.000 1.025 604 Q CA 0.498 56.330 55.803 0.049 0.000 0.946 604 Q CB 1.376 30.137 28.738 0.038 0.000 1.224 604 Q HN 0.848 nan 8.270 nan 0.000 0.539 605 S N -1.358 114.373 115.700 0.052 0.000 2.643 605 S HA 0.835 5.303 4.470 -0.003 0.000 0.270 605 S C -1.663 172.974 174.600 0.062 0.000 1.166 605 S CA -0.898 57.351 58.200 0.083 0.000 0.815 605 S CB 1.516 64.773 63.200 0.094 0.000 1.139 605 S HN 0.729 nan 8.310 nan 0.000 0.472 606 A N 0.543 123.438 122.820 0.125 0.000 2.393 606 A HA 0.804 5.122 4.320 -0.003 0.000 0.306 606 A C -0.596 177.095 177.584 0.179 0.000 1.050 606 A CA -0.714 51.397 52.037 0.123 0.000 0.724 606 A CB 1.586 20.671 19.000 0.142 0.000 1.248 606 A HN 0.784 nan 8.150 nan 0.000 0.424 607 T N 2.072 116.699 114.554 0.122 0.000 2.772 607 T HA 0.608 4.956 4.350 -0.003 0.000 0.288 607 T C 0.013 174.762 174.700 0.081 0.000 0.994 607 T CA 0.071 62.226 62.100 0.093 0.000 0.951 607 T CB 1.182 70.087 68.868 0.061 0.000 0.933 607 T HN 1.110 nan 8.240 nan 0.000 0.447 608 A N 3.262 126.121 122.820 0.065 0.000 2.276 608 A HA 0.669 4.988 4.320 -0.003 0.000 0.316 608 A C 0.303 177.738 177.584 -0.247 0.000 1.229 608 A CA -0.626 51.345 52.037 -0.110 0.000 0.851 608 A CB 0.450 19.384 19.000 -0.109 0.000 1.165 608 A HN 0.667 nan 8.150 nan 0.000 0.513 609 T N 3.126 117.504 114.554 -0.293 0.000 2.772 609 T HA 0.481 4.829 4.350 -0.003 0.000 0.288 609 T C -1.178 173.361 174.700 -0.268 0.000 0.994 609 T CA 0.220 62.207 62.100 -0.190 0.000 0.951 609 T CB -0.010 68.804 68.868 -0.091 0.000 0.933 609 T HN 0.406 nan 8.240 nan 0.000 0.447 610 Y N 2.511 122.861 120.300 0.082 0.000 2.335 610 Y HA 0.522 5.070 4.550 -0.003 0.000 0.339 610 Y C 1.246 177.175 175.900 0.048 0.000 0.987 610 Y CA -0.897 57.250 58.100 0.078 0.000 1.140 610 Y CB 1.123 39.650 38.460 0.111 0.000 1.173 610 Y HN 0.637 nan 8.280 nan 0.000 0.486 611 T N -0.858 113.794 114.554 0.164 0.000 2.907 611 T HA 0.390 4.738 4.350 -0.003 0.000 0.290 611 T C -0.276 174.478 174.700 0.091 0.000 1.066 611 T CA -1.186 60.970 62.100 0.094 0.000 1.012 611 T CB 1.309 70.200 68.868 0.038 0.000 1.184 611 T HN 0.608 nan 8.240 nan 0.000 0.522 612 N N 0.649 119.387 118.700 0.063 0.000 2.714 612 N HA -0.121 4.617 4.740 -0.003 0.000 0.253 612 N C -0.422 175.126 175.510 0.063 0.000 1.024 612 N CA 0.355 53.437 53.050 0.053 0.000 0.726 612 N CB -1.526 36.987 38.487 0.043 0.000 0.908 612 N HN 0.674 nan 8.380 nan 0.000 0.542 613 L N 0.162 121.426 121.223 0.068 0.000 2.456 613 L HA 0.143 4.481 4.340 -0.003 0.000 0.257 613 L C 1.807 178.699 176.870 0.037 0.000 1.162 613 L CA -0.157 54.726 54.840 0.072 0.000 0.808 613 L CB 0.577 42.690 42.059 0.089 0.000 1.136 613 L HN 0.332 nan 8.230 nan 0.000 0.466 614 Q N -1.101 118.726 119.800 0.045 0.000 2.081 614 Q HA 0.191 4.529 4.340 -0.003 0.000 0.220 614 Q C -0.108 175.940 176.000 0.080 0.000 0.775 614 Q CA -0.222 55.609 55.803 0.046 0.000 0.983 614 Q CB 0.622 29.400 28.738 0.068 0.000 1.188 614 Q HN 0.597 nan 8.270 nan 0.000 0.458 615 N N 0.344 119.097 118.700 0.088 0.000 2.160 615 N HA 0.185 4.923 4.740 -0.003 0.000 0.226 615 N C -0.816 174.825 175.510 0.218 0.000 1.256 615 N CA 0.002 53.176 53.050 0.207 0.000 0.890 615 N CB 1.658 40.251 38.487 0.176 0.000 1.116 615 N HN -0.012 nan 8.380 nan 0.000 0.517 616 S N 0.686 116.374 115.700 -0.020 0.000 2.475 616 S HA 0.614 5.083 4.470 -0.003 0.000 0.298 616 S C -1.021 173.407 174.600 -0.286 0.000 1.119 616 S CA -0.330 57.910 58.200 0.067 0.000 1.085 616 S CB 0.971 64.316 63.200 0.241 0.000 1.028 616 S HN 0.121 nan 8.310 nan 0.000 0.489 617 Y N 0.598 121.029 120.300 0.220 0.000 2.571 617 Y HA 0.475 5.023 4.550 -0.003 0.000 0.341 617 Y C -1.028 175.015 175.900 0.238 0.000 1.076 617 Y CA -1.167 57.051 58.100 0.196 0.000 1.029 617 Y CB 1.259 39.795 38.460 0.126 0.000 1.308 617 Y HN 0.678 nan 8.280 nan 0.000 0.461 618 Y N 2.824 123.287 120.300 0.272 0.000 2.338 618 Y HA 0.427 4.975 4.550 -0.003 0.000 0.328 618 Y C -0.011 175.997 175.900 0.181 0.000 0.965 618 Y CA -1.542 56.684 58.100 0.210 0.000 1.208 618 Y CB 0.727 39.317 38.460 0.216 0.000 1.132 618 Y HN 0.772 nan 8.280 nan 0.000 0.469 619 N N 4.316 122.721 118.700 -0.492 0.000 2.735 619 N HA -0.192 4.546 4.740 -0.003 0.000 0.248 619 N C 0.969 176.416 175.510 -0.104 0.000 1.083 619 N CA 1.721 54.540 53.050 -0.386 0.000 0.703 619 N CB -1.198 36.927 38.487 -0.603 0.000 1.005 619 N HN 1.425 nan 8.380 nan 0.000 0.550 620 G N -1.072 107.731 108.800 0.004 0.000 2.189 620 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.267 620 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.267 620 G C 0.109 175.106 174.900 0.163 0.000 0.975 620 G CA 0.903 46.019 45.100 0.026 0.000 0.644 620 G HN 0.634 nan 8.290 nan 0.000 0.537 621 K N 0.886 121.415 120.400 0.216 0.000 2.234 621 K HA 0.409 4.727 4.320 -0.003 0.000 0.277 621 K C 0.667 177.478 176.600 0.352 0.000 1.038 621 K CA -0.736 55.702 56.287 0.252 0.000 0.888 621 K CB 0.489 33.097 32.500 0.181 0.000 1.091 621 K HN 0.184 nan 8.250 nan 0.000 0.467 622 K N 4.821 125.416 120.400 0.325 0.000 2.484 622 K HA 0.027 4.345 4.320 -0.003 0.000 0.280 622 K C -0.501 176.096 176.600 -0.005 0.000 1.013 622 K CA 0.073 56.352 56.287 -0.013 0.000 1.029 622 K CB 0.385 32.883 32.500 -0.003 0.000 0.902 622 K HN 0.547 nan 8.250 nan 0.000 0.481 623 I N 4.200 124.718 120.570 -0.087 0.000 2.315 623 I HA -0.029 4.140 4.170 -0.003 0.000 0.291 623 I C 1.257 177.393 176.117 0.032 0.000 1.006 623 I CA -0.126 61.211 61.300 0.063 0.000 1.265 623 I CB 1.644 39.736 38.000 0.155 0.000 1.387 623 I HN 0.775 nan 8.210 nan 0.000 0.475 624 S N 4.948 120.695 115.700 0.079 0.000 2.483 624 S HA 0.154 4.622 4.470 -0.003 0.000 0.221 624 S C 0.499 175.147 174.600 0.081 0.000 1.030 624 S CA 0.016 58.254 58.200 0.063 0.000 0.925 624 S CB 0.346 63.582 63.200 0.060 0.000 0.795 624 S HN 0.668 nan 8.310 nan 0.000 0.511 625 K N -0.038 120.437 120.400 0.125 0.000 2.532 625 K HA 0.659 4.977 4.320 -0.003 0.000 0.265 625 K C -2.194 174.520 176.600 0.191 0.000 0.948 625 K CA -0.877 55.480 56.287 0.118 0.000 0.842 625 K CB 1.738 34.233 32.500 -0.010 0.000 1.392 625 K HN 0.260 nan 8.250 nan 0.000 0.436 626 I N 2.858 123.528 120.570 0.167 0.000 2.534 626 I HA 0.308 4.476 4.170 -0.003 0.000 0.288 626 I C -1.115 175.171 176.117 0.281 0.000 1.077 626 I CA -1.155 60.202 61.300 0.094 0.000 1.051 626 I CB 2.266 40.186 38.000 -0.133 0.000 1.234 626 I HN 0.214 nan 8.210 nan 0.000 0.425 627 V N 6.517 126.593 119.914 0.270 0.000 2.376 627 V HA 0.398 4.516 4.120 -0.003 0.000 0.287 627 V C -1.100 175.139 176.094 0.241 0.000 1.015 627 V CA -0.581 61.866 62.300 0.245 0.000 0.834 627 V CB 1.320 33.274 31.823 0.218 0.000 1.001 627 V HN 0.421 nan 8.190 nan 0.000 0.428 628 Y N 3.279 123.622 120.300 0.072 0.000 2.377 628 Y HA 0.541 5.090 4.550 -0.002 0.000 0.339 628 Y C 0.281 176.032 175.900 -0.249 0.000 1.011 628 Y CA -0.685 57.379 58.100 -0.059 0.000 1.093 628 Y CB 1.948 40.296 38.460 -0.187 0.000 1.201 628 Y HN 0.467 nan 8.280 nan 0.000 0.455 629 K N 3.732 124.093 120.400 -0.067 0.000 2.394 629 K HA 0.406 4.724 4.320 -0.003 0.000 0.260 629 K C -1.999 174.542 176.600 -0.098 0.000 0.967 629 K CA -0.600 55.650 56.287 -0.061 0.000 0.855 629 K CB 0.587 33.098 32.500 0.019 0.000 1.101 629 K HN 0.598 nan 8.250 nan 0.000 0.433 630 Y N 1.992 122.424 120.300 0.221 0.000 2.353 630 Y HA 0.268 4.817 4.550 -0.003 0.000 0.340 630 Y C 0.038 176.027 175.900 0.148 0.000 0.972 630 Y CA -0.509 57.718 58.100 0.213 0.000 1.157 630 Y CB 1.993 40.554 38.460 0.170 0.000 1.157 630 Y HN 0.388 nan 8.280 nan 0.000 0.495 631 T N 3.205 117.923 114.554 0.273 0.000 2.824 631 T HA 0.366 4.714 4.350 -0.003 0.000 0.282 631 T C -0.507 174.308 174.700 0.193 0.000 0.993 631 T CA -0.761 61.450 62.100 0.185 0.000 0.967 631 T CB 1.314 70.256 68.868 0.124 0.000 0.960 631 T HN 0.249 nan 8.240 nan 0.000 0.441 632 V N 3.819 123.834 119.914 0.168 0.000 2.415 632 V HA 0.071 4.189 4.120 -0.003 0.000 0.267 632 V C 0.760 176.958 176.094 0.174 0.000 1.042 632 V CA -0.509 61.904 62.300 0.189 0.000 1.000 632 V CB 0.267 32.206 31.823 0.193 0.000 1.015 632 V HN 0.823 nan 8.190 nan 0.000 0.478 633 D N 7.973 128.490 120.400 0.195 0.000 2.451 633 D HA 0.042 4.680 4.640 -0.003 0.000 0.254 633 D C -1.379 174.988 176.300 0.111 0.000 1.204 633 D CA -1.559 52.528 54.000 0.145 0.000 0.896 633 D CB 1.739 42.645 40.800 0.178 0.000 1.136 633 D HN 0.249 nan 8.370 nan 0.000 0.499 634 P HA -0.139 nan 4.420 nan 0.000 0.217 634 P C 0.647 177.932 177.300 -0.024 0.000 1.148 634 P CA 1.370 64.476 63.100 0.010 0.000 0.828 634 P CB 0.179 31.879 31.700 -0.001 0.000 0.783 635 K N -0.616 119.781 120.400 -0.006 0.000 2.555 635 K HA 0.082 4.400 4.320 -0.003 0.000 0.193 635 K C 0.375 176.990 176.600 0.025 0.000 1.032 635 K CA 0.153 56.429 56.287 -0.017 0.000 1.004 635 K CB -0.329 32.148 32.500 -0.039 0.000 0.804 635 K HN 0.125 nan 8.250 nan 0.000 0.496 636 S N 1.473 117.200 115.700 0.045 0.000 2.549 636 S HA 0.056 4.524 4.470 -0.003 0.000 0.286 636 S C 0.733 175.212 174.600 -0.201 0.000 1.314 636 S CA 0.056 58.296 58.200 0.067 0.000 1.062 636 S CB 0.868 64.156 63.200 0.147 0.000 0.865 636 S HN 0.208 nan 8.310 nan 0.000 0.498 637 K N 1.306 121.650 120.400 -0.093 0.000 2.387 637 K HA 0.122 4.440 4.320 -0.003 0.000 0.198 637 K C -0.016 176.503 176.600 -0.134 0.000 1.022 637 K CA -0.183 56.022 56.287 -0.136 0.000 1.128 637 K CB -0.064 32.422 32.500 -0.024 0.000 0.853 637 K HN 0.675 nan 8.250 nan 0.000 0.523 638 F N 1.442 121.404 119.950 0.020 0.000 2.595 638 F HA 0.072 4.598 4.527 -0.002 0.000 0.359 638 F C 0.328 176.140 175.800 0.020 0.000 1.147 638 F CA -1.064 56.945 58.000 0.015 0.000 1.341 638 F CB 0.133 39.141 39.000 0.013 0.000 1.104 638 F HN -0.166 nan 8.300 nan 0.000 0.603 639 Q N 1.720 121.682 119.800 0.269 0.000 2.327 639 Q HA 0.558 4.896 4.340 -0.003 0.000 0.254 639 Q C 0.411 176.591 176.000 0.300 0.000 0.952 639 Q CA 0.847 56.753 55.803 0.172 0.000 0.884 639 Q CB 1.174 29.978 28.738 0.110 0.000 1.224 639 Q HN 1.244 nan 8.270 nan 0.000 0.422 640 G N 1.021 109.940 108.800 0.199 0.000 2.541 640 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.686 640 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.686 640 G C -0.464 174.611 174.900 0.291 0.000 1.286 640 G CA -0.722 44.511 45.100 0.221 0.000 0.894 640 G HN 0.453 nan 8.290 nan 0.000 0.575 641 Q N -0.481 119.460 119.800 0.235 0.000 2.280 641 Q HA 0.174 4.512 4.340 -0.003 0.000 0.228 641 Q C 0.884 177.045 176.000 0.268 0.000 0.857 641 Q CA 0.792 56.730 55.803 0.224 0.000 0.939 641 Q CB 0.970 29.773 28.738 0.108 0.000 1.114 641 Q HN 0.648 nan 8.270 nan 0.000 0.514 642 K N 0.421 120.947 120.400 0.210 0.000 2.281 642 K HA 0.698 5.016 4.320 -0.003 0.000 0.242 642 K C -0.804 175.764 176.600 -0.054 0.000 0.971 642 K CA -0.732 55.614 56.287 0.100 0.000 0.834 642 K CB 2.784 35.317 32.500 0.054 0.000 1.181 642 K HN -0.273 nan 8.250 nan 0.000 0.435 643 V N 1.396 121.287 119.914 -0.038 0.000 2.760 643 V HA 0.274 4.392 4.120 -0.003 0.000 0.309 643 V C -1.577 174.547 176.094 0.050 0.000 1.077 643 V CA -0.901 61.328 62.300 -0.117 0.000 0.910 643 V CB 1.694 33.430 31.823 -0.145 0.000 1.008 643 V HN 0.813 nan 8.190 nan 0.000 0.424 644 W N 6.606 127.835 121.300 -0.118 0.000 2.390 644 W HA 0.757 5.415 4.660 -0.003 0.000 0.312 644 W C -1.574 174.907 176.519 -0.064 0.000 1.123 644 W CA -1.179 56.130 57.345 -0.061 0.000 1.202 644 W CB 1.286 30.724 29.460 -0.036 0.000 1.251 644 W HN 0.431 nan 8.180 nan 0.000 0.511 645 L N 6.595 127.590 121.223 -0.380 0.000 2.325 645 L HA 0.727 5.065 4.340 -0.003 0.000 0.281 645 L C 0.169 176.626 176.870 -0.688 0.000 1.004 645 L CA -0.501 53.997 54.840 -0.570 0.000 0.823 645 L CB 1.736 43.640 42.059 -0.258 0.000 1.236 645 L HN 0.661 nan 8.230 nan 0.000 0.415 646 G N 6.049 114.257 108.800 -0.988 0.000 2.468 646 G HA2 0.581 4.540 3.960 -0.003 0.000 0.315 646 G HA3 0.581 4.540 3.960 -0.003 0.000 0.315 646 G C -0.778 173.635 174.900 -0.811 0.000 1.203 646 G CA -0.305 44.342 45.100 -0.754 0.000 0.962 646 G HN 0.516 nan 8.290 nan 0.000 0.476 647 I N 2.754 123.068 120.570 -0.427 0.000 2.330 647 I HA 0.301 4.469 4.170 -0.003 0.000 0.289 647 I C -0.398 175.623 176.117 -0.160 0.000 1.001 647 I CA -0.674 60.397 61.300 -0.381 0.000 1.193 647 I CB 1.059 38.967 38.000 -0.153 0.000 1.345 647 I HN 0.259 nan 8.210 nan 0.000 0.461 648 F N 3.330 123.378 119.950 0.163 0.000 2.459 648 F HA 0.091 4.616 4.527 -0.004 0.000 0.346 648 F C 2.061 178.022 175.800 0.267 0.000 1.128 648 F CA -0.397 57.748 58.000 0.242 0.000 1.268 648 F CB 0.427 39.516 39.000 0.148 0.000 1.161 648 F HN 0.569 nan 8.300 nan 0.000 0.583 649 T N -2.732 112.074 114.554 0.419 0.000 2.821 649 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 649 T C 0.643 175.533 174.700 0.317 0.000 1.046 649 T CA 0.904 63.199 62.100 0.324 0.000 1.139 649 T CB -0.319 68.657 68.868 0.181 0.000 0.871 649 T HN 0.489 nan 8.240 nan 0.000 0.454 650 D N 3.781 124.321 120.400 0.233 0.000 2.359 650 D HA 0.147 4.785 4.640 -0.003 0.000 0.250 650 D C -1.144 175.158 176.300 0.003 0.000 1.264 650 D CA -2.534 51.526 54.000 0.100 0.000 0.911 650 D CB 1.450 42.285 40.800 0.058 0.000 1.056 650 D HN 0.124 nan 8.370 nan 0.000 0.499 651 P HA -0.205 nan 4.420 nan 0.000 0.218 651 P C 1.123 178.252 177.300 -0.285 0.000 1.146 651 P CA 1.318 64.011 63.100 -0.678 0.000 0.820 651 P CB -0.124 30.915 31.700 -1.102 0.000 0.778 652 T N -3.580 110.838 114.554 -0.226 0.000 3.085 652 T HA 0.040 4.389 4.350 -0.003 0.000 0.263 652 T C 1.869 176.513 174.700 -0.094 0.000 1.127 652 T CA 0.318 62.257 62.100 -0.268 0.000 1.103 652 T CB -0.928 67.730 68.868 -0.350 0.000 0.921 652 T HN 0.073 nan 8.240 nan 0.000 0.510 653 L N 0.448 121.670 121.223 -0.002 0.000 2.509 653 L HA 0.316 4.654 4.340 -0.003 0.000 0.222 653 L C 2.013 179.065 176.870 0.304 0.000 1.123 653 L CA 0.432 55.328 54.840 0.093 0.000 0.856 653 L CB -0.982 41.019 42.059 -0.098 0.000 0.985 653 L HN 0.682 nan 8.230 nan 0.000 0.456 654 G N 0.507 109.428 108.800 0.202 0.000 2.514 654 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.265 654 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.265 654 G C -0.233 174.742 174.900 0.125 0.000 1.150 654 G CA 0.144 45.308 45.100 0.108 0.000 0.959 654 G HN 0.441 nan 8.290 nan 0.000 0.556 655 V N -3.495 116.344 119.914 -0.125 0.000 3.206 655 V HA 0.857 4.975 4.120 -0.003 0.000 0.305 655 V C -0.987 174.970 176.094 -0.228 0.000 1.257 655 V CA -0.475 61.570 62.300 -0.424 0.000 1.057 655 V CB 2.035 33.375 31.823 -0.804 0.000 1.075 655 V HN 1.942 nan 8.190 nan 0.000 0.443 656 F N 1.789 121.368 119.950 -0.619 0.000 2.477 656 F HA 0.910 5.436 4.527 -0.002 0.000 0.335 656 F C 0.094 175.505 175.800 -0.648 0.000 1.130 656 F CA -0.162 57.538 58.000 -0.500 0.000 0.948 656 F CB 1.383 39.985 39.000 -0.663 0.000 1.154 656 F HN 1.068 nan 8.300 nan 0.000 0.439 657 A N 4.047 126.319 122.820 -0.913 0.000 2.331 657 A HA 0.758 5.076 4.320 -0.003 0.000 0.320 657 A C -0.935 176.236 177.584 -0.689 0.000 1.138 657 A CA -0.493 51.158 52.037 -0.642 0.000 0.790 657 A CB 1.387 20.207 19.000 -0.299 0.000 1.206 657 A HN 0.723 nan 8.150 nan 0.000 0.470 658 S N 0.692 116.165 115.700 -0.378 0.000 2.546 658 S HA 0.629 5.097 4.470 -0.003 0.000 0.272 658 S C -0.090 174.440 174.600 -0.118 0.000 1.140 658 S CA 0.322 58.430 58.200 -0.154 0.000 0.920 658 S CB 1.582 64.923 63.200 0.235 0.000 1.083 658 S HN 1.848 nan 8.310 nan 0.000 0.476 659 A N 3.300 125.989 122.820 -0.218 0.000 2.545 659 A HA 0.324 4.642 4.320 -0.003 0.000 0.263 659 A C -0.271 177.270 177.584 -0.072 0.000 1.202 659 A CA -0.219 51.601 52.037 -0.361 0.000 0.959 659 A CB -0.178 18.167 19.000 -1.090 0.000 1.124 659 A HN 0.877 nan 8.150 nan 0.000 0.543 660 Y N 2.514 122.766 120.300 -0.080 0.000 2.650 660 Y HA 0.238 4.786 4.550 -0.003 0.000 0.331 660 Y C 1.073 176.963 175.900 -0.016 0.000 1.165 660 Y CA 0.952 59.042 58.100 -0.018 0.000 1.473 660 Y CB 0.612 39.091 38.460 0.032 0.000 1.224 660 Y HN 0.175 nan 8.280 nan 0.000 0.533 661 T N 1.973 116.285 114.554 -0.403 0.000 3.269 661 T HA 0.447 4.795 4.350 -0.003 0.000 0.269 661 T C 1.081 175.439 174.700 -0.569 0.000 0.993 661 T CA -0.031 61.827 62.100 -0.404 0.000 0.909 661 T CB -0.266 68.496 68.868 -0.176 0.000 1.115 661 T HN 1.161 nan 8.240 nan 0.000 0.543 662 G N 0.983 109.050 108.800 -1.221 0.000 2.254 662 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.225 662 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.225 662 G C -0.273 174.444 174.900 -0.306 0.000 1.003 662 G CA -0.363 44.280 45.100 -0.763 0.000 0.622 662 G HN 0.676 nan 8.290 nan 0.000 0.507 663 Q N 0.279 119.983 119.800 -0.159 0.000 2.394 663 Q HA 0.674 5.013 4.340 -0.003 0.000 0.273 663 Q C 0.430 176.585 176.000 0.258 0.000 1.089 663 Q CA -0.299 55.569 55.803 0.108 0.000 0.812 663 Q CB 2.535 31.293 28.738 0.034 0.000 1.353 663 Q HN 1.023 nan 8.270 nan 0.000 0.438 664 V N -1.475 118.571 119.914 0.220 0.000 3.185 664 V HA 0.465 4.583 4.120 -0.003 0.000 0.305 664 V C -0.216 175.944 176.094 0.111 0.000 1.090 664 V CA -0.349 62.047 62.300 0.160 0.000 1.107 664 V CB 0.673 32.547 31.823 0.085 0.000 1.061 664 V HN 0.757 nan 8.190 nan 0.000 0.480 665 E N 0.541 120.792 120.200 0.085 0.000 2.340 665 E HA 0.518 4.867 4.350 -0.003 0.000 0.273 665 E C -1.253 175.371 176.600 0.039 0.000 0.891 665 E CA -0.974 55.467 56.400 0.067 0.000 0.757 665 E CB 2.575 32.328 29.700 0.090 0.000 1.231 665 E HN 0.689 nan 8.360 nan 0.000 0.439 666 K N 1.745 122.164 120.400 0.032 0.000 2.098 666 K HA 0.312 4.631 4.320 -0.003 0.000 0.258 666 K C -0.195 176.415 176.600 0.016 0.000 0.973 666 K CA -0.721 55.576 56.287 0.017 0.000 0.898 666 K CB 0.698 33.208 32.500 0.017 0.000 1.057 666 K HN 0.487 nan 8.250 nan 0.000 0.447 667 N N 0.535 119.238 118.700 0.007 0.000 2.693 667 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 667 N C -0.114 175.405 175.510 0.015 0.000 1.119 667 N CA 1.547 54.601 53.050 0.007 0.000 0.717 667 N CB -1.702 36.789 38.487 0.007 0.000 1.071 667 N HN 0.869 nan 8.380 nan 0.000 0.555 668 T N -2.933 111.633 114.554 0.020 0.000 2.893 668 T HA 0.802 5.150 4.350 -0.003 0.000 0.279 668 T C 0.596 175.309 174.700 0.022 0.000 0.991 668 T CA 0.068 62.192 62.100 0.040 0.000 0.950 668 T CB 2.413 71.329 68.868 0.079 0.000 1.223 668 T HN 0.525 nan 8.240 nan 0.000 0.585 669 S N -0.850 114.876 115.700 0.044 0.000 2.633 669 S HA 0.552 5.020 4.470 -0.003 0.000 0.271 669 S C -1.688 172.934 174.600 0.036 0.000 1.112 669 S CA -1.139 57.023 58.200 -0.064 0.000 0.828 669 S CB 0.795 63.975 63.200 -0.032 0.000 1.086 669 S HN 1.316 nan 8.310 nan 0.000 0.461 670 I N 1.245 121.687 120.570 -0.213 0.000 2.571 670 I HA 0.680 4.848 4.170 -0.003 0.000 0.286 670 I C -2.272 173.659 176.117 -0.310 0.000 1.134 670 I CA -0.658 60.631 61.300 -0.019 0.000 1.052 670 I CB 0.939 38.903 38.000 -0.060 0.000 1.237 670 I HN 0.705 nan 8.210 nan 0.000 0.435 671 F N 7.600 127.624 119.950 0.123 0.000 2.520 671 F HA 0.599 5.124 4.527 -0.003 0.000 0.322 671 F C -0.360 175.502 175.800 0.103 0.000 1.103 671 F CA -0.690 57.350 58.000 0.068 0.000 0.926 671 F CB 2.039 41.066 39.000 0.044 0.000 1.154 671 F HN 0.094 nan 8.300 nan 0.000 0.453 672 I N 3.093 123.840 120.570 0.295 0.000 2.436 672 I HA 0.306 4.474 4.170 -0.003 0.000 0.289 672 I C -0.408 175.890 176.117 0.302 0.000 1.010 672 I CA -1.019 60.460 61.300 0.298 0.000 1.098 672 I CB 1.867 40.094 38.000 0.378 0.000 1.266 672 I HN 0.506 nan 8.210 nan 0.000 0.434 673 K N 5.552 126.117 120.400 0.275 0.000 2.234 673 K HA 0.357 4.675 4.320 -0.003 0.000 0.282 673 K C -0.366 176.428 176.600 0.324 0.000 1.039 673 K CA -0.473 55.960 56.287 0.244 0.000 0.928 673 K CB 1.082 33.671 32.500 0.148 0.000 1.039 673 K HN 0.437 nan 8.250 nan 0.000 0.470 674 N N 3.174 122.095 118.700 0.367 0.000 2.443 674 N HA 0.084 4.822 4.740 -0.003 0.000 0.269 674 N C -1.184 174.523 175.510 0.329 0.000 0.985 674 N CA -0.416 52.910 53.050 0.461 0.000 0.921 674 N CB 1.893 40.808 38.487 0.714 0.000 1.195 674 N HN 0.536 nan 8.380 nan 0.000 0.492 675 E N 3.514 123.816 120.200 0.170 0.000 2.176 675 E HA 0.365 4.713 4.350 -0.003 0.000 0.267 675 E C -1.491 175.069 176.600 -0.067 0.000 0.893 675 E CA -0.558 55.812 56.400 -0.050 0.000 0.761 675 E CB 0.929 30.610 29.700 -0.032 0.000 1.133 675 E HN 0.431 nan 8.360 nan 0.000 0.409 676 F N 0.180 120.065 119.950 -0.109 0.000 2.588 676 F HA 0.673 5.198 4.527 -0.003 0.000 0.310 676 F C -0.655 175.091 175.800 -0.090 0.000 1.082 676 F CA -0.940 56.888 58.000 -0.286 0.000 0.929 676 F CB 1.879 40.405 39.000 -0.789 0.000 1.254 676 F HN 0.017 nan 8.300 nan 0.000 0.455 677 T N 2.628 117.232 114.554 0.083 0.000 2.921 677 T HA 0.573 4.921 4.350 -0.003 0.000 0.297 677 T C -1.422 173.261 174.700 -0.029 0.000 1.013 677 T CA -0.409 61.683 62.100 -0.014 0.000 0.990 677 T CB 0.967 69.723 68.868 -0.186 0.000 1.023 677 T HN 0.401 nan 8.240 nan 0.000 0.447 678 F N 2.314 122.086 119.950 -0.296 0.000 2.422 678 F HA 0.649 5.174 4.527 -0.003 0.000 0.333 678 F C -0.311 175.270 175.800 -0.365 0.000 1.095 678 F CA -1.030 56.864 58.000 -0.177 0.000 1.038 678 F CB 0.978 39.887 39.000 -0.152 0.000 1.156 678 F HN 0.471 nan 8.300 nan 0.000 0.483 679 Y N 0.547 120.891 120.300 0.073 0.000 2.468 679 Y HA 0.375 4.923 4.550 -0.003 0.000 0.342 679 Y C -0.049 175.876 175.900 0.042 0.000 1.021 679 Y CA -1.491 56.625 58.100 0.026 0.000 1.079 679 Y CB 1.115 39.585 38.460 0.015 0.000 1.226 679 Y HN 0.561 nan 8.280 nan 0.000 0.460 680 D N -0.413 120.091 120.400 0.173 0.000 2.451 680 D HA 0.059 4.697 4.640 -0.003 0.000 0.259 680 D C 0.844 177.217 176.300 0.122 0.000 1.201 680 D CA -0.537 53.542 54.000 0.131 0.000 1.028 680 D CB 0.502 41.361 40.800 0.100 0.000 1.095 680 D HN 0.592 nan 8.370 nan 0.000 0.539 681 E N -0.307 119.951 120.200 0.096 0.000 2.396 681 E HA -0.197 4.151 4.350 -0.003 0.000 0.200 681 E C -0.075 176.565 176.600 0.067 0.000 1.023 681 E CA 0.885 57.331 56.400 0.076 0.000 0.857 681 E CB -0.405 29.338 29.700 0.072 0.000 0.775 681 E HN 0.495 nan 8.360 nan 0.000 0.525 682 D N 0.199 120.644 120.400 0.075 0.000 2.369 682 D HA 0.148 4.786 4.640 -0.003 0.000 0.211 682 D C 0.963 177.307 176.300 0.073 0.000 1.077 682 D CA 0.627 54.665 54.000 0.063 0.000 0.842 682 D CB 0.752 41.586 40.800 0.057 0.000 0.947 682 D HN 0.374 nan 8.370 nan 0.000 0.509 683 G N 1.645 110.507 108.800 0.103 0.000 2.148 683 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.254 683 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.254 683 G C 0.238 175.290 174.900 0.254 0.000 0.981 683 G CA -0.015 45.162 45.100 0.128 0.000 0.670 683 G HN 0.122 nan 8.290 nan 0.000 0.528 684 K N 0.506 121.026 120.400 0.199 0.000 2.130 684 K HA 0.473 4.791 4.320 -0.003 0.000 0.268 684 K C -2.594 174.031 176.600 0.042 0.000 0.983 684 K CA -2.216 54.153 56.287 0.137 0.000 0.893 684 K CB 1.471 34.003 32.500 0.054 0.000 1.066 684 K HN 0.003 nan 8.250 nan 0.000 0.450 685 P HA 0.098 nan 4.420 nan 0.000 0.266 685 P C -0.204 176.889 177.300 -0.346 0.000 1.195 685 P CA 0.175 62.984 63.100 -0.483 0.000 0.768 685 P CB 0.384 31.837 31.700 -0.412 0.000 0.838 686 I N 2.949 123.238 120.570 -0.468 0.000 2.325 686 I HA 0.120 4.289 4.170 -0.003 0.000 0.291 686 I C 0.885 176.570 176.117 -0.720 0.000 1.019 686 I CA -0.366 60.617 61.300 -0.528 0.000 1.302 686 I CB 0.534 38.144 38.000 -0.649 0.000 1.401 686 I HN 0.284 nan 8.210 nan 0.000 0.485 687 N N 7.851 126.282 118.700 -0.448 0.000 2.555 687 N HA 0.137 4.875 4.740 -0.003 0.000 0.244 687 N C -0.637 174.685 175.510 -0.312 0.000 1.114 687 N CA -0.250 52.601 53.050 -0.332 0.000 0.963 687 N CB 0.056 38.459 38.487 -0.141 0.000 1.276 687 N HN 0.139 nan 8.380 nan 0.000 0.510 688 F N 1.144 120.889 119.950 -0.341 0.000 2.595 688 F HA 0.064 4.589 4.527 -0.003 0.000 0.359 688 F C 1.156 176.903 175.800 -0.088 0.000 1.147 688 F CA -0.009 57.762 58.000 -0.381 0.000 1.341 688 F CB 0.386 39.182 39.000 -0.339 0.000 1.104 688 F HN 0.423 nan 8.300 nan 0.000 0.603 689 D N 3.028 123.616 120.400 0.314 0.000 2.404 689 D HA 0.187 4.826 4.640 -0.003 0.000 0.267 689 D C -0.670 175.738 176.300 0.180 0.000 1.194 689 D CA -0.365 53.769 54.000 0.223 0.000 0.910 689 D CB -0.376 40.567 40.800 0.238 0.000 1.090 689 D HN 0.440 nan 8.370 nan 0.000 0.511 690 N N 1.509 120.270 118.700 0.102 0.000 2.727 690 N HA -0.169 4.569 4.740 -0.003 0.000 0.251 690 N C -0.597 174.919 175.510 0.010 0.000 1.040 690 N CA 0.925 54.000 53.050 0.041 0.000 0.712 690 N CB -1.218 37.291 38.487 0.035 0.000 0.912 690 N HN 0.516 nan 8.380 nan 0.000 0.545 691 A N 0.137 122.915 122.820 -0.070 0.000 2.322 691 A HA 0.631 4.949 4.320 -0.003 0.000 0.269 691 A C 0.650 178.113 177.584 -0.202 0.000 1.094 691 A CA -0.330 51.589 52.037 -0.195 0.000 0.807 691 A CB 0.642 19.222 19.000 -0.700 0.000 1.047 691 A HN 0.327 nan 8.150 nan 0.000 0.487 692 L N 1.790 122.917 121.223 -0.159 0.000 2.272 692 L HA 0.414 4.752 4.340 -0.003 0.000 0.289 692 L C -0.643 176.158 176.870 -0.114 0.000 1.032 692 L CA -0.582 54.190 54.840 -0.114 0.000 0.810 692 L CB 1.180 43.197 42.059 -0.070 0.000 1.205 692 L HN 0.638 nan 8.230 nan 0.000 0.422 693 L N 3.020 124.191 121.223 -0.087 0.000 2.282 693 L HA 0.399 4.737 4.340 -0.003 0.000 0.288 693 L C 0.239 177.113 176.870 0.007 0.000 1.033 693 L CA 0.286 55.104 54.840 -0.036 0.000 0.807 693 L CB 1.848 43.906 42.059 -0.002 0.000 1.209 693 L HN 0.552 nan 8.230 nan 0.000 0.423 694 S N 4.234 119.955 115.700 0.034 0.000 2.499 694 S HA 0.515 4.983 4.470 -0.003 0.000 0.275 694 S C -0.459 174.184 174.600 0.072 0.000 1.257 694 S CA -0.558 57.670 58.200 0.047 0.000 1.050 694 S CB 0.303 63.530 63.200 0.046 0.000 0.937 694 S HN 0.678 nan 8.310 nan 0.000 0.490 695 V N 3.334 123.297 119.914 0.081 0.000 2.284 695 V HA 0.912 5.030 4.120 -0.003 0.000 0.274 695 V C 0.118 176.274 176.094 0.103 0.000 1.023 695 V CA -0.603 61.755 62.300 0.097 0.000 0.808 695 V CB 0.049 31.930 31.823 0.096 0.000 1.035 695 V HN 0.950 nan 8.190 nan 0.000 0.445 696 A N 2.839 125.714 122.820 0.091 0.000 2.389 696 A HA 0.876 5.194 4.320 -0.003 0.000 0.293 696 A C 0.705 178.347 177.584 0.097 0.000 1.186 696 A CA -0.286 51.812 52.037 0.103 0.000 0.828 696 A CB 1.419 20.472 19.000 0.088 0.000 1.369 696 A HN 1.982 nan 8.150 nan 0.000 0.446 697 S N -1.656 114.143 115.700 0.166 0.000 3.641 697 S HA -0.120 4.348 4.470 -0.003 0.000 0.346 697 S C -0.129 174.573 174.600 0.170 0.000 1.074 697 S CA 0.842 59.140 58.200 0.164 0.000 1.026 697 S CB -1.875 61.291 63.200 -0.058 0.000 0.908 697 S HN 0.681 nan 8.310 nan 0.000 0.479 698 L N 2.308 123.653 121.223 0.202 0.000 2.384 698 L HA 0.251 4.590 4.340 -0.003 0.000 0.258 698 L C 0.620 177.621 176.870 0.219 0.000 1.266 698 L CA -0.453 54.482 54.840 0.160 0.000 1.162 698 L CB -0.545 41.584 42.059 0.117 0.000 1.375 698 L HN 0.318 nan 8.230 nan 0.000 0.420 699 N N 2.408 121.250 118.700 0.237 0.000 2.454 699 N HA 0.216 4.954 4.740 -0.003 0.000 0.254 699 N C -0.046 175.586 175.510 0.204 0.000 1.228 699 N CA 0.139 53.358 53.050 0.281 0.000 0.900 699 N CB 0.569 39.186 38.487 0.217 0.000 1.089 699 N HN 0.371 nan 8.380 nan 0.000 0.449 700 R N 1.293 121.936 120.500 0.238 0.000 2.507 700 R HA 0.223 4.562 4.340 -0.003 0.000 0.298 700 R C -1.170 175.237 176.300 0.178 0.000 1.087 700 R CA -0.530 55.669 56.100 0.166 0.000 0.917 700 R CB 0.563 30.960 30.300 0.162 0.000 1.173 700 R HN 0.544 nan 8.270 nan 0.000 0.472 701 E N 1.416 121.656 120.200 0.066 0.000 2.302 701 E HA 0.121 4.470 4.350 -0.003 0.000 0.255 701 E C 0.823 177.422 176.600 -0.002 0.000 1.099 701 E CA -0.474 55.927 56.400 0.002 0.000 0.929 701 E CB 0.450 30.004 29.700 -0.244 0.000 1.203 701 E HN 0.621 nan 8.360 nan 0.000 0.459 702 H N 0.817 119.879 119.070 -0.014 0.000 2.457 702 H HA -0.106 4.448 4.556 -0.003 0.000 0.297 702 H C 0.413 175.742 175.328 0.001 0.000 1.092 702 H CA 1.760 57.817 56.048 0.015 0.000 1.309 702 H CB 0.058 29.830 29.762 0.017 0.000 1.382 702 H HN 0.458 nan 8.280 nan 0.000 0.535 703 N N 0.141 118.421 118.700 -0.700 0.000 2.171 703 N HA 0.037 4.775 4.740 -0.003 0.000 0.212 703 N C -0.279 175.087 175.510 -0.241 0.000 1.184 703 N CA -0.001 52.784 53.050 -0.441 0.000 0.888 703 N CB 0.715 38.864 38.487 -0.562 0.000 1.038 703 N HN 0.185 nan 8.380 nan 0.000 0.517 704 S N 0.324 115.904 115.700 -0.199 0.000 2.541 704 S HA 0.700 5.168 4.470 -0.003 0.000 0.280 704 S C -1.484 173.081 174.600 -0.057 0.000 1.112 704 S CA -0.728 57.400 58.200 -0.120 0.000 0.925 704 S CB 0.924 64.046 63.200 -0.129 0.000 1.067 704 S HN 0.161 nan 8.310 nan 0.000 0.479 705 I N 3.286 123.825 120.570 -0.052 0.000 2.447 705 I HA 0.439 4.607 4.170 -0.003 0.000 0.287 705 I C 0.110 176.211 176.117 -0.027 0.000 1.023 705 I CA -0.526 60.764 61.300 -0.017 0.000 1.083 705 I CB 1.902 39.861 38.000 -0.068 0.000 1.245 705 I HN 0.685 nan 8.210 nan 0.000 0.434 709 K N 0.469 120.994 120.400 0.208 0.000 2.556 709 K HA 0.683 5.001 4.320 -0.003 0.000 0.289 709 K C -1.348 175.381 176.600 0.216 0.000 1.040 709 K CA -0.495 55.931 56.287 0.233 0.000 0.894 709 K CB 0.793 33.304 32.500 0.019 0.000 1.547 709 K HN 0.413 nan 8.250 nan 0.000 0.417 710 D N 0.792 121.222 120.400 0.049 0.000 2.803 710 D HA -0.195 4.443 4.640 -0.003 0.000 0.233 710 D C -1.090 175.320 176.300 0.184 0.000 1.182 710 D CA 1.516 55.529 54.000 0.020 0.000 0.726 710 D CB -1.386 39.426 40.800 0.020 0.000 0.987 710 D HN 0.508 nan 8.370 nan 0.000 0.412 711 Y N -1.898 118.458 120.300 0.094 0.000 2.570 711 Y HA 0.651 5.200 4.550 -0.003 0.000 0.345 711 Y C 0.201 175.992 175.900 -0.181 0.000 1.014 711 Y CA -1.351 56.726 58.100 -0.038 0.000 1.063 711 Y CB 0.976 39.448 38.460 0.021 0.000 1.272 711 Y HN -0.031 nan 8.280 nan 0.000 0.477 712 S N 0.754 116.275 115.700 -0.299 0.000 2.646 712 S HA 0.884 5.352 4.470 -0.003 0.000 0.276 712 S C 0.339 175.001 174.600 0.102 0.000 1.222 712 S CA -0.080 57.990 58.200 -0.217 0.000 1.014 712 S CB 0.856 63.806 63.200 -0.417 0.000 0.991 712 S HN 2.208 nan 8.310 nan 0.000 0.533 713 G N 0.874 109.729 108.800 0.092 0.000 2.660 713 G HA2 0.012 3.970 3.960 -0.003 0.000 0.247 713 G HA3 0.012 3.970 3.960 -0.003 0.000 0.247 713 G C -1.466 173.574 174.900 0.235 0.000 1.328 713 G CA -0.812 44.370 45.100 0.137 0.000 0.884 713 G HN 0.771 nan 8.290 nan 0.000 0.531 714 K N -0.538 119.966 120.400 0.173 0.000 2.292 714 K HA 0.548 4.866 4.320 -0.003 0.000 0.257 714 K C -0.561 176.127 176.600 0.147 0.000 0.940 714 K CA -0.744 55.660 56.287 0.195 0.000 0.811 714 K CB 1.901 34.460 32.500 0.100 0.000 1.120 714 K HN 0.502 nan 8.250 nan 0.000 0.428 715 F N 2.779 122.765 119.950 0.060 0.000 2.484 715 F HA 0.206 4.731 4.527 -0.003 0.000 0.360 715 F C -0.385 175.399 175.800 -0.027 0.000 1.101 715 F CA -0.218 57.749 58.000 -0.056 0.000 1.251 715 F CB 0.655 39.620 39.000 -0.059 0.000 1.132 715 F HN 0.105 nan 8.300 nan 0.000 0.570 716 V N 6.731 125.984 119.914 -1.101 0.000 2.483 716 V HA 0.274 4.393 4.120 -0.003 0.000 0.297 716 V C -0.257 175.138 176.094 -1.166 0.000 1.027 716 V CA -1.258 60.551 62.300 -0.818 0.000 0.855 716 V CB 1.449 33.032 31.823 -0.400 0.000 0.995 716 V HN 0.758 nan 8.190 nan 0.000 0.424 717 K N 4.179 124.111 120.400 -0.779 0.000 2.185 717 K HA 0.561 4.879 4.320 -0.003 0.000 0.271 717 K C -0.800 175.672 176.600 -0.214 0.000 1.013 717 K CA -0.498 55.554 56.287 -0.391 0.000 0.943 717 K CB 0.889 33.365 32.500 -0.038 0.000 0.998 717 K HN 0.625 nan 8.250 nan 0.000 0.468 718 I N 2.907 123.414 120.570 -0.105 0.000 2.307 718 I HA 0.021 4.190 4.170 -0.003 0.000 0.289 718 I C 0.325 176.379 176.117 -0.105 0.000 1.021 718 I CA -0.473 60.764 61.300 -0.106 0.000 1.224 718 I CB 1.592 39.574 38.000 -0.030 0.000 1.376 718 I HN 0.615 nan 8.210 nan 0.000 0.470 719 S N 4.793 120.397 115.700 -0.159 0.000 2.593 719 S HA 0.112 4.580 4.470 -0.003 0.000 0.300 719 S C 1.317 175.811 174.600 -0.176 0.000 1.267 719 S CA 1.158 59.271 58.200 -0.144 0.000 1.065 719 S CB 0.045 63.152 63.200 -0.155 0.000 0.807 719 S HN 1.099 nan 8.310 nan 0.000 0.499 720 G N 2.984 111.757 108.800 -0.044 0.000 2.205 720 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.261 720 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.261 720 G C 0.355 175.449 174.900 0.323 0.000 0.980 720 G CA 0.516 45.660 45.100 0.073 0.000 0.632 720 G HN 1.281 nan 8.290 nan 0.000 0.533 721 S N 0.278 116.131 115.700 0.254 0.000 2.585 721 S HA 0.520 4.989 4.470 -0.003 0.000 0.273 721 S C 1.914 176.513 174.600 -0.002 0.000 1.339 721 S CA 0.909 59.285 58.200 0.294 0.000 1.028 721 S CB 1.112 64.441 63.200 0.215 0.000 0.906 721 S HN 1.457 nan 8.310 nan 0.000 0.528 722 S N 3.635 119.101 115.700 -0.390 0.000 2.489 722 S HA 0.130 4.598 4.470 -0.003 0.000 0.228 722 S C 0.672 175.116 174.600 -0.259 0.000 0.995 722 S CA -0.037 57.902 58.200 -0.435 0.000 0.934 722 S CB -0.300 62.373 63.200 -0.878 0.000 0.771 722 S HN 0.607 nan 8.310 nan 0.000 0.522 723 I N 2.729 123.189 120.570 -0.184 0.000 2.441 723 I HA 0.629 4.797 4.170 -0.003 0.000 0.287 723 I C 0.971 177.081 176.117 -0.012 0.000 1.049 723 I CA -0.035 61.208 61.300 -0.095 0.000 1.381 723 I CB 0.264 38.266 38.000 0.004 0.000 1.409 723 I HN 0.355 nan 8.210 nan 0.000 0.523 724 G N 5.503 114.198 108.800 -0.175 0.000 2.827 724 G HA2 0.442 4.400 3.960 -0.003 0.000 0.296 724 G HA3 0.442 4.400 3.960 -0.003 0.000 0.296 724 G C -1.475 173.099 174.900 -0.543 0.000 1.362 724 G CA -0.352 44.654 45.100 -0.157 0.000 0.809 724 G HN 0.484 nan 8.290 nan 0.000 0.522 725 E N 0.055 119.993 120.200 -0.437 0.000 2.210 725 E HA 0.577 4.925 4.350 -0.003 0.000 0.266 725 E C -1.464 175.024 176.600 -0.188 0.000 0.883 725 E CA -0.706 55.428 56.400 -0.444 0.000 0.761 725 E CB 2.047 31.484 29.700 -0.437 0.000 1.156 725 E HN 0.335 nan 8.360 nan 0.000 0.412 726 K N 2.905 123.233 120.400 -0.120 0.000 2.553 726 K HA 0.272 4.590 4.320 -0.003 0.000 0.250 726 K C -0.911 175.735 176.600 0.077 0.000 0.953 726 K CA -0.273 56.001 56.287 -0.022 0.000 0.800 726 K CB 0.555 33.020 32.500 -0.058 0.000 1.243 726 K HN 0.696 nan 8.250 nan 0.000 0.435 727 N N 2.632 121.362 118.700 0.051 0.000 2.721 727 N HA -0.232 4.507 4.740 -0.003 0.000 0.249 727 N C 0.058 175.594 175.510 0.043 0.000 1.072 727 N CA 0.859 53.938 53.050 0.047 0.000 0.710 727 N CB -0.973 37.549 38.487 0.058 0.000 0.993 727 N HN 1.111 nan 8.380 nan 0.000 0.547 731 Y N 3.891 124.093 120.300 -0.162 0.000 2.818 731 Y HA 0.789 5.338 4.550 -0.003 0.000 0.341 731 Y C -0.750 175.103 175.900 -0.079 0.000 1.283 731 Y CA -1.595 56.458 58.100 -0.077 0.000 1.075 731 Y CB 0.816 39.258 38.460 -0.030 0.000 1.370 731 Y HN 0.453 nan 8.280 nan 0.000 0.448 732 A N 1.414 124.243 122.820 0.015 0.000 2.785 732 A HA 0.342 4.661 4.320 -0.003 0.000 0.294 732 A C 1.216 178.688 177.584 -0.187 0.000 1.597 732 A CA 0.350 52.322 52.037 -0.107 0.000 1.283 732 A CB -1.394 17.597 19.000 -0.014 0.000 1.088 732 A HN 1.046 nan 8.150 nan 0.000 0.568 733 T N -1.084 113.163 114.554 -0.513 0.000 2.833 733 T HA -0.125 4.223 4.350 -0.003 0.000 0.269 733 T C 0.757 175.364 174.700 -0.154 0.000 1.054 733 T CA 1.889 63.654 62.100 -0.559 0.000 1.135 733 T CB -0.085 68.450 68.868 -0.556 0.000 0.869 733 T HN 0.544 nan 8.240 nan 0.000 0.466 734 D N 0.920 121.260 120.400 -0.101 0.000 2.479 734 D HA 0.168 4.806 4.640 -0.003 0.000 0.221 734 D C 0.954 177.257 176.300 0.005 0.000 1.104 734 D CA 0.703 54.684 54.000 -0.031 0.000 0.849 734 D CB 1.097 41.874 40.800 -0.038 0.000 1.072 734 D HN 0.637 nan 8.370 nan 0.000 0.502 735 T N -2.086 112.471 114.554 0.004 0.000 2.841 735 T HA 0.583 4.931 4.350 -0.003 0.000 0.296 735 T C -0.198 174.542 174.700 0.067 0.000 1.166 735 T CA -0.830 61.294 62.100 0.040 0.000 1.007 735 T CB 1.579 70.471 68.868 0.040 0.000 1.253 735 T HN -0.178 nan 8.240 nan 0.000 0.511 736 L N 1.457 122.749 121.223 0.114 0.000 2.488 736 L HA 0.540 4.878 4.340 -0.003 0.000 0.249 736 L C 0.728 177.714 176.870 0.194 0.000 1.151 736 L CA -0.924 54.017 54.840 0.168 0.000 0.806 736 L CB 0.332 42.520 42.059 0.215 0.000 1.261 736 L HN 1.025 nan 8.230 nan 0.000 0.484 737 N N -1.511 117.370 118.700 0.302 0.000 2.381 737 N HA -0.002 4.736 4.740 -0.003 0.000 0.257 737 N C 0.107 176.026 175.510 0.681 0.000 1.409 737 N CA -0.315 52.984 53.050 0.415 0.000 0.836 737 N CB -0.206 38.353 38.487 0.120 0.000 1.384 737 N HN 0.473 nan 8.380 nan 0.000 0.490 738 F N 1.278 121.450 119.950 0.370 0.000 2.188 738 F HA 0.425 4.950 4.527 -0.003 0.000 0.289 738 F C 0.329 176.268 175.800 0.232 0.000 1.082 738 F CA 0.775 58.963 58.000 0.313 0.000 1.282 738 F CB 0.355 39.506 39.000 0.252 0.000 1.060 738 F HN -0.042 nan 8.300 nan 0.000 0.493 739 K N 1.122 121.603 120.400 0.135 0.000 2.426 739 K HA 0.198 4.517 4.320 -0.003 0.000 0.254 739 K C -0.914 175.718 176.600 0.053 0.000 0.936 739 K CA -0.642 55.605 56.287 -0.066 0.000 0.801 739 K CB 1.334 33.871 32.500 0.063 0.000 1.139 739 K HN 0.231 nan 8.250 nan 0.000 0.424 740 Q N 2.591 122.389 119.800 -0.004 0.000 2.310 740 Q HA 0.113 4.451 4.340 -0.003 0.000 0.315 740 Q C 0.572 176.579 176.000 0.012 0.000 1.081 740 Q CA 1.982 57.788 55.803 0.005 0.000 0.981 740 Q CB 0.078 28.815 28.738 -0.002 0.000 1.184 740 Q HN 0.943 nan 8.270 nan 0.000 0.389 741 G N 3.231 112.031 108.800 -0.001 0.000 2.212 741 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.266 741 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.266 741 G C -0.322 174.603 174.900 0.041 0.000 0.978 741 G CA 0.451 45.556 45.100 0.010 0.000 0.632 741 G HN 0.660 nan 8.290 nan 0.000 0.537 742 E N 0.176 120.422 120.200 0.077 0.000 2.109 742 E HA 0.475 4.823 4.350 -0.003 0.000 0.278 742 E C 1.026 177.700 176.600 0.123 0.000 0.954 742 E CA -0.229 56.235 56.400 0.107 0.000 0.779 742 E CB 0.962 30.758 29.700 0.159 0.000 1.093 742 E HN 1.237 nan 8.360 nan 0.000 0.401 743 G N 2.817 111.676 108.800 0.097 0.000 2.249 743 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.273 743 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.273 743 G C 0.895 175.845 174.900 0.084 0.000 1.036 743 G CA 0.529 45.688 45.100 0.098 0.000 0.824 743 G HN 1.103 nan 8.290 nan 0.000 0.504 744 G N -1.723 107.113 108.800 0.060 0.000 2.179 744 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.260 744 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.260 744 G C 0.738 175.667 174.900 0.048 0.000 0.977 744 G CA 1.282 46.406 45.100 0.040 0.000 0.641 744 G HN 2.182 nan 8.290 nan 0.000 0.533 745 S N -0.095 115.660 115.700 0.091 0.000 2.537 745 S HA 0.350 4.818 4.470 -0.003 0.000 0.286 745 S C 1.652 176.236 174.600 -0.027 0.000 1.299 745 S CA 0.743 59.024 58.200 0.136 0.000 1.067 745 S CB 0.901 64.232 63.200 0.218 0.000 0.864 745 S HN 0.585 nan 8.310 nan 0.000 0.494 746 R N 3.948 124.321 120.500 -0.211 0.000 2.093 746 R HA 0.086 4.424 4.340 -0.003 0.000 0.224 746 R C -0.192 175.642 176.300 -0.776 0.000 1.101 746 R CA 0.739 56.413 56.100 -0.710 0.000 0.979 746 R CB 0.152 29.655 30.300 -1.328 0.000 0.877 746 R HN 0.683 nan 8.270 nan 0.000 0.441 747 W N 0.018 121.129 121.300 -0.314 0.000 3.031 747 W HA 0.243 4.901 4.660 -0.003 0.000 0.337 747 W C -0.087 176.467 176.519 0.058 0.000 1.187 747 W CA -0.869 56.382 57.345 -0.156 0.000 1.166 747 W CB 0.712 30.042 29.460 -0.216 0.000 1.437 747 W HN -0.081 nan 8.180 nan 0.000 0.551 751 K N 3.201 123.626 120.400 0.042 0.000 2.416 751 K HA 0.376 4.694 4.320 -0.003 0.000 0.283 751 K C -0.635 176.019 176.600 0.091 0.000 1.037 751 K CA 0.806 57.092 56.287 -0.002 0.000 0.995 751 K CB -0.137 32.357 32.500 -0.010 0.000 0.938 751 K HN 0.998 nan 8.250 nan 0.000 0.475 752 N N -0.019 118.687 118.700 0.009 0.000 3.439 752 N HA 0.137 4.875 4.740 -0.003 0.000 0.313 752 N C 0.244 175.756 175.510 0.003 0.000 1.598 752 N CA -0.396 52.686 53.050 0.052 0.000 0.830 752 N CB 0.419 38.974 38.487 0.113 0.000 1.849 752 N HN 0.327 nan 8.380 nan 0.000 0.598 753 S N -0.649 115.060 115.700 0.015 0.000 2.370 753 S HA -0.267 4.201 4.470 -0.003 0.000 0.226 753 S C 0.805 175.399 174.600 -0.009 0.000 1.033 753 S CA 1.012 59.214 58.200 0.003 0.000 1.011 753 S CB -0.933 62.275 63.200 0.013 0.000 0.852 753 S HN 0.711 nan 8.310 nan 0.000 0.457 754 Q N 1.721 121.513 119.800 -0.013 0.000 2.352 754 Q HA 0.588 4.926 4.340 -0.003 0.000 0.260 754 Q C -0.053 175.934 176.000 -0.022 0.000 0.976 754 Q CA -0.287 55.512 55.803 -0.007 0.000 0.881 754 Q CB 0.606 29.348 28.738 0.006 0.000 1.235 754 Q HN 0.363 nan 8.270 nan 0.000 0.419 755 A N 1.960 124.777 122.820 -0.005 0.000 2.498 755 A HA 0.418 4.736 4.320 -0.003 0.000 0.239 755 A C 1.339 178.862 177.584 -0.100 0.000 1.068 755 A CA 0.563 52.575 52.037 -0.041 0.000 0.766 755 A CB -0.618 18.382 19.000 -0.001 0.000 1.003 755 A HN 1.460 nan 8.150 nan 0.000 0.497 756 G N 1.088 109.696 108.800 -0.319 0.000 2.205 756 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.261 756 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.261 756 G C 0.737 175.301 174.900 -0.559 0.000 0.980 756 G CA 1.031 45.635 45.100 -0.826 0.000 0.632 756 G HN 2.139 nan 8.290 nan 0.000 0.533 757 S N -0.134 115.421 115.700 -0.241 0.000 2.587 757 S HA 0.471 4.939 4.470 -0.003 0.000 0.260 757 S C 1.725 176.206 174.600 -0.197 0.000 1.353 757 S CA 1.035 59.131 58.200 -0.174 0.000 0.995 757 S CB 1.257 64.349 63.200 -0.179 0.000 0.912 757 S HN 2.293 nan 8.310 nan 0.000 0.568 758 G N 0.796 109.454 108.800 -0.237 0.000 2.198 758 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.260 758 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.260 758 G C 0.575 175.338 174.900 -0.229 0.000 1.025 758 G CA 0.464 45.425 45.100 -0.231 0.000 0.769 758 G HN 1.143 nan 8.290 nan 0.000 0.507 759 W N -0.170 121.019 121.300 -0.184 0.000 2.465 759 W HA 0.128 4.786 4.660 -0.002 0.000 0.268 759 W C 0.182 176.638 176.519 -0.105 0.000 1.242 759 W CA 0.710 57.931 57.345 -0.206 0.000 1.248 759 W CB -0.079 29.270 29.460 -0.186 0.000 1.118 759 W HN 0.315 nan 8.180 nan 0.000 0.587 760 D N 2.562 122.483 120.400 -0.798 0.000 2.558 760 D HA 0.186 4.824 4.640 -0.003 0.000 0.221 760 D C -0.390 175.731 176.300 -0.297 0.000 1.143 760 D CA 0.187 53.743 54.000 -0.741 0.000 1.010 760 D CB 0.038 40.065 40.800 -1.288 0.000 1.068 760 D HN 0.106 nan 8.370 nan 0.000 0.511 761 S N -0.186 115.441 115.700 -0.122 0.000 2.588 761 S HA 0.309 4.777 4.470 -0.003 0.000 0.269 761 S C 0.939 175.522 174.600 -0.029 0.000 1.157 761 S CA -0.214 57.945 58.200 -0.068 0.000 0.824 761 S CB 1.012 64.179 63.200 -0.055 0.000 1.126 761 S HN 0.087 nan 8.310 nan 0.000 0.464 762 S N -0.084 115.604 115.700 -0.020 0.000 2.428 762 S HA -0.004 4.464 4.470 -0.003 0.000 0.230 762 S C 0.476 175.079 174.600 0.004 0.000 1.014 762 S CA 1.093 59.288 58.200 -0.009 0.000 0.957 762 S CB -0.547 62.648 63.200 -0.008 0.000 0.784 762 S HN 0.710 nan 8.310 nan 0.000 0.499 763 D N 1.765 122.164 120.400 -0.002 0.000 2.369 763 D HA 0.400 5.038 4.640 -0.003 0.000 0.211 763 D C 0.613 176.904 176.300 -0.015 0.000 1.077 763 D CA 0.284 54.282 54.000 -0.003 0.000 0.842 763 D CB 0.348 41.144 40.800 -0.006 0.000 0.947 763 D HN 0.536 nan 8.370 nan 0.000 0.509 764 A N 2.679 125.483 122.820 -0.026 0.000 2.540 764 A HA 0.135 4.453 4.320 -0.003 0.000 0.239 764 A C -0.945 176.602 177.584 -0.062 0.000 1.061 764 A CA -0.613 51.389 52.037 -0.059 0.000 0.758 764 A CB 0.413 19.375 19.000 -0.062 0.000 0.991 764 A HN -0.029 nan 8.150 nan 0.000 0.502 765 P HA -0.103 nan 4.420 nan 0.000 0.226 765 P C 0.253 177.493 177.300 -0.100 0.000 1.153 765 P CA 1.143 64.213 63.100 -0.050 0.000 0.777 765 P CB 0.052 31.718 31.700 -0.057 0.000 0.794 766 N N -0.644 117.849 118.700 -0.346 0.000 2.338 766 N HA -0.001 4.737 4.740 -0.003 0.000 0.251 766 N C 0.886 175.933 175.510 -0.772 0.000 1.199 766 N CA -0.042 52.484 53.050 -0.874 0.000 0.879 766 N CB -0.576 37.227 38.487 -1.141 0.000 1.159 766 N HN -0.009 nan 8.380 nan 0.000 0.514 767 S N -0.023 115.518 115.700 -0.264 0.000 2.474 767 S HA -0.098 4.370 4.470 -0.003 0.000 0.235 767 S C 1.461 176.093 174.600 0.053 0.000 0.997 767 S CA -0.009 58.225 58.200 0.058 0.000 0.949 767 S CB -1.012 62.258 63.200 0.116 0.000 0.766 767 S HN 0.583 nan 8.310 nan 0.000 0.517 768 W N -0.157 121.220 121.300 0.129 0.000 2.468 768 W HA -0.081 4.578 4.660 -0.003 0.000 0.262 768 W C 1.602 178.153 176.519 0.053 0.000 1.241 768 W CA 0.218 57.612 57.345 0.083 0.000 1.232 768 W CB -0.996 28.504 29.460 0.067 0.000 1.124 768 W HN 0.328 nan 8.180 nan 0.000 0.597 769 Y N 2.901 122.995 120.300 -0.343 0.000 2.315 769 Y HA 0.000 4.549 4.550 -0.003 0.000 0.288 769 Y C 2.239 177.835 175.900 -0.506 0.000 1.154 769 Y CA 1.970 59.820 58.100 -0.418 0.000 1.229 769 Y CB -0.641 37.338 38.460 -0.802 0.000 0.980 769 Y HN -0.075 nan 8.280 nan 0.000 0.540 770 G N -0.982 107.447 108.800 -0.618 0.000 3.899 770 G HA2 0.538 4.496 3.960 -0.003 0.000 0.293 770 G HA3 0.538 4.496 3.960 -0.003 0.000 0.293 770 G C -0.492 174.408 174.900 0.000 0.000 1.054 770 G CA 0.303 45.140 45.100 -0.438 0.000 0.846 770 G HN 0.491 nan 8.290 nan 0.000 0.525 771 A N -0.914 121.937 122.820 0.050 0.000 2.479 771 A HA 1.019 5.338 4.320 -0.003 0.000 0.296 771 A C 0.089 177.763 177.584 0.150 0.000 1.121 771 A CA -0.173 51.941 52.037 0.128 0.000 0.743 771 A CB 1.749 20.846 19.000 0.160 0.000 1.323 771 A HN 0.982 nan 8.150 nan 0.000 0.415 772 G N -1.556 107.341 108.800 0.160 0.000 2.782 772 G HA2 0.861 4.819 3.960 -0.003 0.000 0.304 772 G HA3 0.861 4.819 3.960 -0.003 0.000 0.304 772 G C -0.903 174.032 174.900 0.059 0.000 1.315 772 G CA 0.150 45.346 45.100 0.160 0.000 0.791 772 G HN 2.055 nan 8.290 nan 0.000 0.519 773 A N -1.067 121.701 122.820 -0.088 0.000 2.606 773 A HA 0.796 5.114 4.320 -0.003 0.000 0.293 773 A C -1.582 175.920 177.584 -0.138 0.000 1.082 773 A CA -0.525 51.458 52.037 -0.090 0.000 0.685 773 A CB 1.248 20.179 19.000 -0.115 0.000 1.284 773 A HN 0.765 nan 8.150 nan 0.000 0.408 774 I N 1.275 121.804 120.570 -0.068 0.000 2.436 774 I HA 0.355 4.523 4.170 -0.003 0.000 0.289 774 I C 0.210 176.295 176.117 -0.052 0.000 1.010 774 I CA -0.487 60.780 61.300 -0.056 0.000 1.098 774 I CB 2.113 40.088 38.000 -0.042 0.000 1.266 774 I HN 0.673 nan 8.210 nan 0.000 0.434 778 G N 1.570 110.393 108.800 0.038 0.000 2.730 778 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.686 778 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.686 778 G C -2.682 172.144 174.900 -0.123 0.000 1.343 778 G CA -0.158 44.922 45.100 -0.033 0.000 0.826 778 G HN 0.520 nan 8.290 nan 0.000 0.582 779 P HA 0.070 nan 4.420 nan 0.000 0.235 779 P C 0.340 177.514 177.300 -0.210 0.000 1.177 779 P CA 0.686 63.625 63.100 -0.268 0.000 0.785 779 P CB 0.399 31.964 31.700 -0.225 0.000 0.885 780 N N 0.772 119.393 118.700 -0.131 0.000 2.410 780 N HA 0.218 4.956 4.740 -0.003 0.000 0.287 780 N C -1.090 174.338 175.510 -0.136 0.000 1.044 780 N CA -0.294 52.681 53.050 -0.124 0.000 0.881 780 N CB 1.063 39.497 38.487 -0.088 0.000 1.405 780 N HN -0.120 nan 8.380 nan 0.000 0.490 781 N N 0.897 119.412 118.700 -0.307 0.000 2.405 781 N HA 0.453 5.192 4.740 -0.003 0.000 0.285 781 N C -1.234 173.765 175.510 -0.852 0.000 1.262 781 N CA -0.337 52.425 53.050 -0.480 0.000 0.773 781 N CB 1.883 40.181 38.487 -0.314 0.000 1.490 781 N HN 0.736 nan 8.380 nan 0.000 0.486 782 H N -2.763 115.990 119.070 -0.529 0.000 3.042 782 H HA 0.737 5.291 4.556 -0.003 0.000 0.346 782 H C -1.650 173.719 175.328 0.069 0.000 1.294 782 H CA -0.925 54.931 56.048 -0.321 0.000 1.141 782 H CB 1.215 30.879 29.762 -0.164 0.000 1.872 782 H HN 0.269 nan 8.280 nan 0.000 0.541 783 V N 1.190 121.317 119.914 0.355 0.000 2.950 783 V HA 0.525 4.643 4.120 -0.003 0.000 0.295 783 V C -1.227 175.068 176.094 0.335 0.000 1.297 783 V CA -0.219 62.306 62.300 0.375 0.000 0.962 783 V CB 2.476 34.522 31.823 0.371 0.000 1.081 783 V HN 1.128 nan 8.190 nan 0.000 0.432 784 T N 5.774 120.484 114.554 0.260 0.000 2.767 784 T HA 0.693 5.041 4.350 -0.003 0.000 0.284 784 T C -0.576 174.210 174.700 0.143 0.000 0.973 784 T CA -0.264 61.950 62.100 0.190 0.000 0.996 784 T CB 1.267 70.201 68.868 0.110 0.000 0.927 784 T HN 0.670 nan 8.240 nan 0.000 0.456 785 V N 2.390 122.324 119.914 0.034 0.000 2.604 785 V HA 0.974 5.093 4.120 -0.003 0.000 0.305 785 V C 0.483 176.521 176.094 -0.093 0.000 1.043 785 V CA -0.502 61.699 62.300 -0.165 0.000 0.888 785 V CB 1.822 33.171 31.823 -0.790 0.000 0.995 785 V HN 1.102 nan 8.190 nan 0.000 0.429 786 G N 2.046 110.827 108.800 -0.032 0.000 2.495 786 G HA2 0.765 4.723 3.960 -0.003 0.000 0.294 786 G HA3 0.765 4.723 3.960 -0.003 0.000 0.294 786 G C -1.631 172.989 174.900 -0.467 0.000 1.397 786 G CA -0.050 44.822 45.100 -0.380 0.000 0.790 786 G HN 1.112 nan 8.290 nan 0.000 0.486 787 A N -0.520 121.940 122.820 -0.600 0.000 2.355 787 A HA 0.903 5.221 4.320 -0.003 0.000 0.317 787 A C -0.339 176.979 177.584 -0.444 0.000 1.094 787 A CA -0.249 51.567 52.037 -0.369 0.000 0.764 787 A CB 2.020 20.894 19.000 -0.210 0.000 1.230 787 A HN 1.408 nan 8.150 nan 0.000 0.448 788 T N 0.750 115.152 114.554 -0.253 0.000 2.909 788 T HA 0.533 4.881 4.350 -0.003 0.000 0.299 788 T C -0.076 174.575 174.700 -0.081 0.000 1.073 788 T CA -0.264 61.748 62.100 -0.147 0.000 0.999 788 T CB 1.027 69.898 68.868 0.005 0.000 1.098 788 T HN 0.684 nan 8.240 nan 0.000 0.477 789 S N 2.559 118.225 115.700 -0.056 0.000 2.552 789 S HA 0.268 4.736 4.470 -0.003 0.000 0.289 789 S C 1.732 176.303 174.600 -0.048 0.000 1.304 789 S CA 0.064 58.232 58.200 -0.054 0.000 1.063 789 S CB 0.727 63.907 63.200 -0.032 0.000 0.848 789 S HN 0.886 nan 8.310 nan 0.000 0.499 790 A N 3.281 126.066 122.820 -0.059 0.000 1.986 790 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 790 A C 2.346 179.915 177.584 -0.025 0.000 1.171 790 A CA 2.146 54.158 52.037 -0.042 0.000 0.640 790 A CB -1.504 17.476 19.000 -0.034 0.000 0.811 790 A HN 0.938 nan 8.150 nan 0.000 0.451 791 T N -1.789 112.754 114.554 -0.019 0.000 2.929 791 T HA -0.135 4.213 4.350 -0.003 0.000 0.271 791 T C 1.374 176.070 174.700 -0.007 0.000 1.085 791 T CA 1.407 63.502 62.100 -0.007 0.000 1.125 791 T CB -0.520 68.346 68.868 -0.003 0.000 0.874 791 T HN 0.465 nan 8.240 nan 0.000 0.494 792 N N 0.996 119.691 118.700 -0.009 0.000 2.463 792 N HA 0.132 4.870 4.740 -0.003 0.000 0.181 792 N C 0.554 176.055 175.510 -0.016 0.000 1.078 792 N CA 0.177 53.225 53.050 -0.002 0.000 0.902 792 N CB 0.074 38.574 38.487 0.021 0.000 0.970 792 N HN 0.370 nan 8.380 nan 0.000 0.451 796 V N 0.195 120.122 119.914 0.021 0.000 2.392 796 V HA -0.236 3.882 4.120 -0.003 0.000 0.249 796 V C 2.001 178.113 176.094 0.030 0.000 1.059 796 V CA 2.587 64.903 62.300 0.027 0.000 1.051 796 V CB -0.798 31.041 31.823 0.026 0.000 0.658 796 V HN 0.868 nan 8.190 nan 0.000 0.455 797 S N -1.306 114.410 115.700 0.026 0.000 2.547 797 S HA -0.056 4.412 4.470 -0.003 0.000 0.235 797 S C 0.562 175.179 174.600 0.028 0.000 0.980 797 S CA 0.458 58.674 58.200 0.025 0.000 0.941 797 S CB -0.326 62.886 63.200 0.021 0.000 0.763 797 S HN 0.605 nan 8.310 nan 0.000 0.532 801 V N 1.321 121.271 119.914 0.060 0.000 2.394 801 V HA 0.519 4.637 4.120 -0.003 0.000 0.282 801 V C -0.303 175.822 176.094 0.051 0.000 1.031 801 V CA -0.482 61.850 62.300 0.055 0.000 0.881 801 V CB 1.846 33.693 31.823 0.040 0.000 0.982 801 V HN 0.375 nan 8.190 nan 0.000 0.451 802 V N 7.324 127.265 119.914 0.045 0.000 2.289 802 V HA 0.305 4.423 4.120 -0.003 0.000 0.272 802 V C -2.365 173.727 176.094 -0.003 0.000 1.026 802 V CA -1.921 60.393 62.300 0.024 0.000 0.807 802 V CB 1.288 33.118 31.823 0.011 0.000 1.044 802 V HN 0.751 nan 8.190 nan 0.000 0.443 803 P HA 0.172 nan 4.420 nan 0.000 0.260 803 P C 1.106 178.399 177.300 -0.011 0.000 1.172 803 P CA 1.630 64.732 63.100 0.003 0.000 0.760 803 P CB 0.478 32.185 31.700 0.011 0.000 0.773 804 G N 2.080 110.871 108.800 -0.014 0.000 2.194 804 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.236 804 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.236 804 G C -0.062 174.804 174.900 -0.057 0.000 0.987 804 G CA -0.261 44.826 45.100 -0.023 0.000 0.635 804 G HN 0.547 nan 8.290 nan 0.000 0.520 805 K N 0.611 120.953 120.400 -0.096 0.000 2.397 805 K HA 0.424 4.743 4.320 -0.003 0.000 0.253 805 K C -1.658 174.910 176.600 -0.054 0.000 0.932 805 K CA -0.914 55.252 56.287 -0.203 0.000 0.795 805 K CB 1.965 34.118 32.500 -0.578 0.000 1.159 805 K HN 0.068 nan 8.250 nan 0.000 0.424 806 D N 2.175 122.606 120.400 0.051 0.000 2.339 806 D HA 0.089 4.727 4.640 -0.003 0.000 0.241 806 D C 0.272 176.723 176.300 0.252 0.000 1.183 806 D CA -0.103 53.971 54.000 0.123 0.000 0.859 806 D CB 0.812 41.665 40.800 0.089 0.000 1.067 806 D HN 0.378 nan 8.370 nan 0.000 0.484 807 N N 2.067 120.893 118.700 0.210 0.000 2.585 807 N HA -0.093 4.645 4.740 -0.003 0.000 0.188 807 N C 1.159 176.698 175.510 0.048 0.000 1.102 807 N CA 0.569 53.715 53.050 0.161 0.000 0.920 807 N CB 0.211 38.762 38.487 0.106 0.000 0.963 807 N HN 0.384 nan 8.380 nan 0.000 0.447 808 T N 0.448 115.036 114.554 0.058 0.000 3.067 808 T HA 0.001 4.349 4.350 -0.003 0.000 0.257 808 T C -0.042 174.668 174.700 0.017 0.000 1.105 808 T CA -0.122 61.995 62.100 0.027 0.000 1.104 808 T CB 0.024 68.912 68.868 0.033 0.000 0.925 808 T HN 0.140 nan 8.240 nan 0.000 0.498 809 D N 2.098 122.519 120.400 0.034 0.000 2.571 809 D HA 0.166 4.804 4.640 -0.003 0.000 0.231 809 D C 0.853 177.143 176.300 -0.017 0.000 1.133 809 D CA 0.425 54.442 54.000 0.028 0.000 0.862 809 D CB 0.523 41.370 40.800 0.079 0.000 1.179 809 D HN 0.261 nan 8.370 nan 0.000 0.474 810 G N 1.322 110.124 108.800 0.003 0.000 2.651 810 G HA2 0.406 4.364 3.960 -0.003 0.000 0.260 810 G HA3 0.406 4.364 3.960 -0.003 0.000 0.260 810 G C -0.036 174.853 174.900 -0.019 0.000 1.216 810 G CA -0.414 44.685 45.100 -0.000 0.000 0.913 810 G HN 0.549 nan 8.290 nan 0.000 0.535 811 K N -0.947 119.443 120.400 -0.018 0.000 2.466 811 K HA 0.533 4.851 4.320 -0.003 0.000 0.260 811 K C -0.930 175.660 176.600 -0.016 0.000 1.011 811 K CA -1.113 55.149 56.287 -0.042 0.000 0.871 811 K CB 1.916 34.368 32.500 -0.079 0.000 1.404 811 K HN 0.288 nan 8.250 nan 0.000 0.450 812 K N 1.749 122.104 120.400 -0.074 0.000 2.322 812 K HA 0.154 4.472 4.320 -0.003 0.000 0.283 812 K C -2.063 174.509 176.600 -0.046 0.000 1.042 812 K CA -1.740 54.483 56.287 -0.107 0.000 0.958 812 K CB 0.647 32.908 32.500 -0.398 0.000 0.984 812 K HN 0.413 nan 8.250 nan 0.000 0.473 813 P HA 0.018 nan 4.420 nan 0.000 0.220 813 P C -1.595 175.652 177.300 -0.088 0.000 1.806 813 P CA -0.261 62.836 63.100 -0.005 0.000 0.976 813 P CB -0.212 31.534 31.700 0.076 0.000 1.952 814 N N 1.398 120.021 118.700 -0.129 0.000 2.571 814 N HA 0.722 5.460 4.740 -0.003 0.000 0.273 814 N C -1.205 174.130 175.510 -0.291 0.000 1.340 814 N CA -1.251 51.649 53.050 -0.250 0.000 0.789 814 N CB 1.814 40.213 38.487 -0.146 0.000 1.514 814 N HN 0.090 nan 8.380 nan 0.000 0.499 815 I N -1.867 118.369 120.570 -0.557 0.000 2.763 815 I HA 0.437 4.605 4.170 -0.003 0.000 0.292 815 I C -2.274 173.683 176.117 -0.267 0.000 1.610 815 I CA -0.674 60.469 61.300 -0.262 0.000 1.002 815 I CB 1.406 39.350 38.000 -0.093 0.000 1.416 815 I HN 0.767 nan 8.210 nan 0.000 0.479 816 W N 8.815 130.105 121.300 -0.017 0.000 2.600 816 W HA 0.705 5.364 4.660 -0.002 0.000 0.325 816 W C -1.955 174.678 176.519 0.190 0.000 1.034 816 W CA -0.995 56.441 57.345 0.152 0.000 1.226 816 W CB 0.953 30.637 29.460 0.374 0.000 1.379 816 W HN 0.476 nan 8.180 nan 0.000 0.466 817 Y N 2.330 122.662 120.300 0.052 0.000 2.670 817 Y HA 0.799 5.348 4.550 -0.003 0.000 0.334 817 Y C -1.035 174.855 175.900 -0.017 0.000 1.185 817 Y CA -1.114 56.896 58.100 -0.151 0.000 1.053 817 Y CB 1.072 39.519 38.460 -0.020 0.000 1.298 817 Y HN 0.500 nan 8.280 nan 0.000 0.459 818 S N 1.220 116.992 115.700 0.120 0.000 2.570 818 S HA 0.822 5.291 4.470 -0.003 0.000 0.270 818 S C -2.001 172.740 174.600 0.235 0.000 1.149 818 S CA -0.996 57.271 58.200 0.113 0.000 0.837 818 S CB 1.848 65.056 63.200 0.013 0.000 1.124 818 S HN 0.875 nan 8.310 nan 0.000 0.465 819 L N 2.799 124.170 121.223 0.245 0.000 2.415 819 L HA 0.594 4.933 4.340 -0.003 0.000 0.268 819 L C -0.837 176.170 176.870 0.230 0.000 0.984 819 L CA -0.441 54.540 54.840 0.235 0.000 0.853 819 L CB 1.279 43.504 42.059 0.277 0.000 1.215 819 L HN 0.970 nan 8.230 nan 0.000 0.419 820 N N 0.786 119.568 118.700 0.138 0.000 3.278 820 N HA 0.462 5.200 4.740 -0.003 0.000 0.307 820 N C 0.398 175.997 175.510 0.148 0.000 1.551 820 N CA -0.486 52.626 53.050 0.102 0.000 0.794 820 N CB 1.012 39.331 38.487 -0.280 0.000 1.770 820 N HN 0.213 nan 8.380 nan 0.000 0.612 821 G N -1.502 107.399 108.800 0.167 0.000 3.189 821 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.225 821 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.225 821 G C -0.042 174.892 174.900 0.056 0.000 1.159 821 G CA -0.258 44.917 45.100 0.126 0.000 0.763 821 G HN 0.552 nan 8.290 nan 0.000 0.549 822 K N 1.527 121.939 120.400 0.020 0.000 2.449 822 K HA 0.172 4.490 4.320 -0.003 0.000 0.237 822 K C 0.214 176.833 176.600 0.032 0.000 1.265 822 K CA -0.732 55.566 56.287 0.018 0.000 1.193 822 K CB -0.403 32.094 32.500 -0.005 0.000 1.515 822 K HN 0.164 nan 8.250 nan 0.000 0.259 823 I N 2.416 123.005 120.570 0.032 0.000 2.826 823 I HA -0.102 4.067 4.170 -0.003 0.000 0.295 823 I C 0.651 176.803 176.117 0.059 0.000 1.213 823 I CA 0.440 61.760 61.300 0.034 0.000 1.436 823 I CB 0.656 38.662 38.000 0.010 0.000 1.348 823 I HN 0.423 nan 8.210 nan 0.000 0.570 824 R N 6.014 126.570 120.500 0.093 0.000 2.313 824 R HA 0.322 4.660 4.340 -0.003 0.000 0.199 824 R C 0.548 176.975 176.300 0.212 0.000 0.958 824 R CA 0.561 56.757 56.100 0.159 0.000 1.047 824 R CB -1.479 28.943 30.300 0.203 0.000 0.955 824 R HN 0.748 nan 8.270 nan 0.000 0.481 825 A N 1.162 124.046 122.820 0.106 0.000 2.386 825 A HA 0.328 4.646 4.320 -0.003 0.000 0.246 825 A C 0.639 178.233 177.584 0.017 0.000 1.089 825 A CA -0.367 51.679 52.037 0.015 0.000 0.790 825 A CB 0.364 19.330 19.000 -0.057 0.000 1.042 825 A HN 0.083 nan 8.150 nan 0.000 0.497 826 V N -0.554 119.327 119.914 -0.056 0.000 2.785 826 V HA 0.379 4.498 4.120 -0.003 0.000 0.300 826 V C 0.262 176.331 176.094 -0.042 0.000 1.062 826 V CA -0.678 61.607 62.300 -0.025 0.000 1.029 826 V CB 0.828 32.623 31.823 -0.046 0.000 1.024 826 V HN 0.936 nan 8.190 nan 0.000 0.477 827 N N 0.487 119.171 118.700 -0.026 0.000 2.707 827 N HA -0.143 4.596 4.740 -0.003 0.000 0.253 827 N C -0.269 175.224 175.510 -0.029 0.000 0.998 827 N CA 0.918 53.949 53.050 -0.032 0.000 0.751 827 N CB -1.194 37.262 38.487 -0.051 0.000 0.920 827 N HN 0.739 nan 8.380 nan 0.000 0.539 828 V N 1.885 121.787 119.914 -0.021 0.000 2.408 828 V HA 0.227 4.345 4.120 -0.003 0.000 0.267 828 V C -1.316 174.768 176.094 -0.018 0.000 1.047 828 V CA -1.148 61.139 62.300 -0.022 0.000 0.937 828 V CB 1.214 33.027 31.823 -0.017 0.000 0.999 828 V HN 0.132 nan 8.190 nan 0.000 0.472 829 P HA 0.228 nan 4.420 nan 0.000 0.271 829 P C -0.773 176.514 177.300 -0.022 0.000 1.220 829 P CA -0.402 62.683 63.100 -0.025 0.000 0.768 829 P CB 0.833 32.514 31.700 -0.032 0.000 0.848 830 K N 2.162 122.551 120.400 -0.018 0.000 2.130 830 K HA 0.378 4.696 4.320 -0.003 0.000 0.268 830 K C -0.283 176.302 176.600 -0.024 0.000 0.983 830 K CA -1.011 55.270 56.287 -0.011 0.000 0.893 830 K CB 1.438 33.939 32.500 0.002 0.000 1.066 830 K HN 0.214 nan 8.250 nan 0.000 0.450 831 V N 2.853 122.754 119.914 -0.022 0.000 2.364 831 V HA 0.130 4.249 4.120 -0.003 0.000 0.272 831 V C 0.853 176.929 176.094 -0.030 0.000 1.036 831 V CA -0.064 62.215 62.300 -0.035 0.000 0.880 831 V CB 0.997 32.792 31.823 -0.046 0.000 0.991 831 V HN 0.847 nan 8.190 nan 0.000 0.460 832 T N 3.208 117.736 114.554 -0.042 0.000 2.999 832 T HA 0.169 4.518 4.350 -0.003 0.000 0.247 832 T C 0.605 175.259 174.700 -0.077 0.000 1.012 832 T CA 0.054 62.110 62.100 -0.074 0.000 1.048 832 T CB 0.234 69.052 68.868 -0.082 0.000 1.020 832 T HN 0.360 nan 8.240 nan 0.000 0.478 833 K N 3.424 123.816 120.400 -0.013 0.000 2.211 833 K HA 0.353 4.671 4.320 -0.003 0.000 0.275 833 K C -0.096 176.583 176.600 0.132 0.000 1.024 833 K CA -0.465 55.850 56.287 0.047 0.000 0.887 833 K CB 0.947 33.504 32.500 0.095 0.000 1.084 833 K HN 0.465 nan 8.250 nan 0.000 0.463 834 E N 1.645 121.863 120.200 0.030 0.000 2.313 834 E HA 0.146 4.495 4.350 -0.003 0.000 0.272 834 E C -0.644 175.811 176.600 -0.242 0.000 1.038 834 E CA -0.926 55.449 56.400 -0.043 0.000 0.863 834 E CB 1.139 30.812 29.700 -0.046 0.000 1.060 834 E HN 0.264 nan 8.360 nan 0.000 0.402 835 K N 3.985 124.052 120.400 -0.555 0.000 2.363 835 K HA 0.119 4.438 4.320 -0.003 0.000 0.289 835 K C -1.910 174.406 176.600 -0.474 0.000 1.063 835 K CA -1.605 54.055 56.287 -1.045 0.000 0.967 835 K CB 0.316 32.193 32.500 -1.037 0.000 0.987 835 K HN 0.451 nan 8.250 nan 0.000 0.473 836 P HA 0.001 nan 4.420 nan 0.000 0.271 836 P C -0.760 176.497 177.300 -0.071 0.000 1.216 836 P CA -0.255 62.711 63.100 -0.224 0.000 0.771 836 P CB 0.837 32.326 31.700 -0.352 0.000 0.864 837 T N 0.918 115.499 114.554 0.044 0.000 2.817 837 T HA 0.346 4.694 4.350 -0.003 0.000 0.293 837 T C -2.094 172.747 174.700 0.235 0.000 0.964 837 T CA -2.164 60.001 62.100 0.109 0.000 1.085 837 T CB 0.144 69.039 68.868 0.045 0.000 0.921 837 T HN 0.305 nan 8.240 nan 0.000 0.502 838 P HA 0.187 nan 4.420 nan 0.000 0.261 838 P C -2.380 174.877 177.300 -0.071 0.000 1.203 838 P CA -0.898 62.166 63.100 -0.060 0.000 0.767 838 P CB -0.644 30.985 31.700 -0.119 0.000 0.785 839 P HA -0.064 nan 4.420 nan 0.000 0.264 839 P C -0.964 176.301 177.300 -0.058 0.000 1.179 839 P CA 0.077 63.147 63.100 -0.050 0.000 0.763 839 P CB 0.490 32.156 31.700 -0.058 0.000 0.806 840 V N 0.000 119.897 119.914 -0.028 0.000 2.409 840 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 840 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 840 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 840 V HN 0.000 nan 8.190 nan 0.000 0.556