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 1dqa_1_B DATA FIRST_RESID 462 DATA SEQUENCE LSDAEIIQLV NAKHIPAYKL ETLIETHERG VSIRRQLLSK KLSEPSSLQY DATA SEQUENCE LPYRDYNYSL VMGACCENVI GYMPIPVGVA GPLCLDEKEF QVPMATTEGC DATA SEQUENCE LVASTNRGCR AIGLGGGASS RVLADGMTRG PVVRLPRACD SAEVKAWLET DATA SEQUENCE SEGFAVIKEA FDSTSRFARL QKLHTSIAGR NLYIRFQSRS GDAMGMNMIS DATA SEQUENCE KGTEKALSKL HEYFPEMQIL AVSGNYCTDK KPAAINWIEG RGKSVVCEAV DATA SEQUENCE IPAKVVREVL KTTTEAMIEV NINKNLVGSA MAGSIGGYNA HAANIVTAIY DATA SEQUENCE IACGQDAAQN VGSSNCITLM EASGPTNEDL YISCTMPSIE IGTVGGGTNL DATA SEQUENCE LPQQACLQML GVQGACKDNP GENARQLARI VCGTVMAGEL SLMAALAAGH DATA SEQUENCE LVKSH 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 462 L HA 0.000 nan 4.340 nan 0.000 0.249 462 L C 0.000 176.864 176.870 -0.010 0.000 1.165 462 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 462 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 463 S N -0.534 115.160 115.700 -0.009 0.000 2.632 463 S HA 0.182 4.658 4.470 0.010 0.000 0.267 463 S C 0.542 175.137 174.600 -0.009 0.000 1.276 463 S CA -0.283 57.913 58.200 -0.006 0.000 0.998 463 S CB 1.524 64.721 63.200 -0.005 0.000 0.953 463 S HN 0.118 nan 8.310 nan 0.000 0.547 464 D N 1.586 121.982 120.400 -0.007 0.000 2.123 464 D HA -0.052 4.594 4.640 0.010 0.000 0.196 464 D C 2.188 178.479 176.300 -0.015 0.000 0.992 464 D CA 1.931 55.924 54.000 -0.012 0.000 0.833 464 D CB -0.827 39.967 40.800 -0.010 0.000 0.954 464 D HN 0.713 nan 8.370 nan 0.000 0.455 465 A N 0.741 123.554 122.820 -0.012 0.000 1.902 465 A HA -0.216 4.110 4.320 0.010 0.000 0.217 465 A C 2.077 179.653 177.584 -0.013 0.000 1.181 465 A CA 1.576 53.605 52.037 -0.013 0.000 0.623 465 A CB -0.523 18.472 19.000 -0.010 0.000 0.818 465 A HN 0.213 nan 8.150 nan 0.000 0.443 466 E N -0.347 119.845 120.200 -0.013 0.000 2.072 466 E HA -0.126 4.230 4.350 0.010 0.000 0.191 466 E C 1.888 178.478 176.600 -0.018 0.000 0.985 466 E CA 1.170 57.561 56.400 -0.015 0.000 0.801 466 E CB -0.273 29.418 29.700 -0.015 0.000 0.750 466 E HN 0.689 nan 8.360 nan 0.000 0.452 467 I N 1.017 121.575 120.570 -0.019 0.000 2.226 467 I HA -0.283 3.893 4.170 0.010 0.000 0.245 467 I C 2.321 178.424 176.117 -0.023 0.000 1.100 467 I CA 1.061 62.347 61.300 -0.023 0.000 1.374 467 I CB -0.223 37.762 38.000 -0.025 0.000 1.057 467 I HN 0.137 nan 8.210 nan 0.000 0.413 468 I N 0.268 120.825 120.570 -0.021 0.000 2.361 468 I HA -0.305 3.871 4.170 0.010 0.000 0.251 468 I C 2.624 178.733 176.117 -0.014 0.000 1.133 468 I CA 1.209 62.496 61.300 -0.021 0.000 1.413 468 I CB -0.221 37.766 38.000 -0.022 0.000 1.073 468 I HN 0.303 nan 8.210 nan 0.000 0.424 469 Q N 1.123 120.916 119.800 -0.012 0.000 2.049 469 Q HA -0.182 4.164 4.340 0.010 0.000 0.198 469 Q C 2.082 178.082 176.000 0.000 0.000 0.971 469 Q CA 1.525 57.325 55.803 -0.005 0.000 0.833 469 Q CB -0.380 28.354 28.738 -0.006 0.000 0.896 469 Q HN 0.405 nan 8.270 nan 0.000 0.434 470 L N -0.452 120.765 121.223 -0.009 0.000 2.013 470 L HA -0.157 4.189 4.340 0.010 0.000 0.212 470 L C 2.151 179.026 176.870 0.008 0.000 1.073 470 L CA 1.623 56.454 54.840 -0.014 0.000 0.753 470 L CB -0.714 41.325 42.059 -0.033 0.000 0.890 470 L HN 0.175 nan 8.230 nan 0.000 0.432 471 V N -0.011 119.903 119.914 -0.001 0.000 2.295 471 V HA -0.325 3.801 4.120 0.010 0.000 0.246 471 V C 2.094 178.199 176.094 0.019 0.000 1.049 471 V CA 2.316 64.618 62.300 0.003 0.000 1.024 471 V CB -0.779 31.031 31.823 -0.022 0.000 0.648 471 V HN 0.582 nan 8.190 nan 0.000 0.447 472 N N -0.065 118.641 118.700 0.010 0.000 2.585 472 N HA -0.065 4.681 4.740 0.010 0.000 0.188 472 N C 1.333 176.857 175.510 0.023 0.000 1.102 472 N CA 0.629 53.683 53.050 0.008 0.000 0.920 472 N CB -0.162 38.325 38.487 -0.000 0.000 0.963 472 N HN 0.492 nan 8.380 nan 0.000 0.447 473 A N 0.729 123.589 122.820 0.067 0.000 2.250 473 A HA -0.013 4.313 4.320 0.010 0.000 0.208 473 A C 0.771 178.371 177.584 0.026 0.000 1.254 473 A CA 0.440 52.546 52.037 0.114 0.000 0.858 473 A CB 0.005 19.175 19.000 0.284 0.000 0.820 473 A HN 0.095 nan 8.150 nan 0.000 0.484 474 K N -1.303 119.086 120.400 -0.018 0.000 3.472 474 K HA -0.208 4.118 4.320 0.010 0.000 0.315 474 K C 0.613 177.135 176.600 -0.131 0.000 1.320 474 K CA 1.498 57.735 56.287 -0.083 0.000 0.962 474 K CB -2.075 30.354 32.500 -0.118 0.000 1.251 474 K HN 0.811 nan 8.250 nan 0.000 0.443 475 H N -0.705 118.344 119.070 -0.034 0.000 2.436 475 H HA 0.169 4.731 4.556 0.010 0.000 0.294 475 H C 0.715 176.009 175.328 -0.057 0.000 1.048 475 H CA 1.113 57.138 56.048 -0.039 0.000 1.353 475 H CB 0.427 30.169 29.762 -0.034 0.000 1.414 475 H HN 0.189 nan 8.280 nan 0.000 0.536 476 I N 2.098 122.689 120.570 0.035 0.000 2.534 476 I HA 0.217 4.393 4.170 0.010 0.000 0.288 476 I C -2.357 173.690 176.117 -0.116 0.000 1.077 476 I CA -2.052 59.218 61.300 -0.050 0.000 1.051 476 I CB 2.904 40.876 38.000 -0.047 0.000 1.234 476 I HN -0.134 nan 8.210 nan 0.000 0.425 477 P HA 0.177 nan 4.420 nan 0.000 0.275 477 P C 0.535 177.638 177.300 -0.328 0.000 1.227 477 P CA -0.300 62.622 63.100 -0.298 0.000 0.781 477 P CB 1.665 33.051 31.700 -0.522 0.000 0.906 478 A N 3.784 126.513 122.820 -0.152 0.000 1.958 478 A HA -0.255 4.071 4.320 0.010 0.000 0.221 478 A C 1.961 179.516 177.584 -0.048 0.000 1.178 478 A CA 2.034 54.027 52.037 -0.073 0.000 0.642 478 A CB -1.941 17.057 19.000 -0.002 0.000 0.816 478 A HN 0.752 nan 8.150 nan 0.000 0.453 479 Y N -1.050 119.249 120.300 -0.003 0.000 2.483 479 Y HA 0.048 4.604 4.550 0.010 0.000 0.291 479 Y C 1.520 177.425 175.900 0.009 0.000 1.143 479 Y CA 1.238 59.339 58.100 0.003 0.000 1.289 479 Y CB -0.334 38.130 38.460 0.007 0.000 0.983 479 Y HN 0.183 nan 8.280 nan 0.000 0.556 480 K N 0.618 120.877 120.400 -0.234 0.000 2.387 480 K HA 0.199 4.525 4.320 0.010 0.000 0.198 480 K C 1.385 177.945 176.600 -0.066 0.000 1.022 480 K CA 0.002 56.211 56.287 -0.130 0.000 1.128 480 K CB 0.063 32.417 32.500 -0.244 0.000 0.853 480 K HN 0.406 nan 8.250 nan 0.000 0.523 481 L N 0.936 122.128 121.223 -0.052 0.000 2.042 481 L HA -0.249 4.097 4.340 0.010 0.000 0.210 481 L C 1.822 178.677 176.870 -0.025 0.000 1.076 481 L CA 1.492 56.308 54.840 -0.041 0.000 0.749 481 L CB -0.222 41.814 42.059 -0.039 0.000 0.893 481 L HN 0.150 nan 8.230 nan 0.000 0.432 482 E N -0.568 119.634 120.200 0.004 0.000 2.110 482 E HA -0.150 4.206 4.350 0.010 0.000 0.193 482 E C 1.250 177.835 176.600 -0.026 0.000 0.988 482 E CA 1.412 57.811 56.400 -0.001 0.000 0.804 482 E CB -0.256 29.503 29.700 0.098 0.000 0.745 482 E HN 0.432 nan 8.360 nan 0.000 0.458 483 T N -1.006 113.549 114.554 0.001 0.000 4.098 483 T HA 0.378 4.734 4.350 0.010 0.000 0.291 483 T C 0.456 175.142 174.700 -0.023 0.000 1.440 483 T CA -0.187 61.910 62.100 -0.004 0.000 1.164 483 T CB 0.146 69.026 68.868 0.020 0.000 1.313 483 T HN 0.009 nan 8.240 nan 0.000 0.951 484 L N 0.689 121.891 121.223 -0.035 0.000 2.325 484 L HA 0.460 4.806 4.340 0.010 0.000 0.266 484 L C -0.498 176.347 176.870 -0.041 0.000 1.134 484 L CA 0.451 55.269 54.840 -0.037 0.000 1.406 484 L CB 0.214 42.249 42.059 -0.041 0.000 2.633 484 L HN 0.540 nan 8.230 nan 0.000 0.537 485 I N -0.498 120.042 120.570 -0.050 0.000 2.982 485 I HA 0.469 4.645 4.170 0.010 0.000 0.312 485 I C -0.300 175.770 176.117 -0.077 0.000 1.041 485 I CA -0.663 60.606 61.300 -0.052 0.000 1.053 485 I CB 1.506 39.479 38.000 -0.046 0.000 1.248 485 I HN -0.118 nan 8.210 nan 0.000 0.471 486 E N 1.991 122.149 120.200 -0.071 0.000 3.406 486 E HA 0.325 4.681 4.350 0.010 0.000 0.210 486 E C -1.088 175.456 176.600 -0.094 0.000 1.167 486 E CA -0.096 56.247 56.400 -0.095 0.000 1.132 486 E CB 0.679 30.343 29.700 -0.060 0.000 1.309 486 E HN 0.560 nan 8.360 nan 0.000 0.424 487 T N -0.777 113.696 114.554 -0.134 0.000 4.445 487 T HA 0.104 4.460 4.350 0.010 0.000 0.365 487 T C 0.255 174.922 174.700 -0.056 0.000 0.885 487 T CA -0.467 61.593 62.100 -0.066 0.000 0.987 487 T CB -0.273 68.601 68.868 0.009 0.000 1.150 487 T HN 0.338 nan 8.240 nan 0.000 0.464 488 H N 1.974 121.096 119.070 0.085 0.000 2.319 488 H HA -0.056 4.506 4.556 0.010 0.000 0.297 488 H C 2.061 177.420 175.328 0.052 0.000 1.097 488 H CA 2.415 58.515 56.048 0.087 0.000 1.285 488 H CB 0.302 30.168 29.762 0.173 0.000 1.368 488 H HN 0.730 nan 8.280 nan 0.000 0.495 489 E N 0.843 121.212 120.200 0.281 0.000 2.160 489 E HA -0.235 4.121 4.350 0.010 0.000 0.195 489 E C 2.339 179.031 176.600 0.153 0.000 0.991 489 E CA 0.756 57.308 56.400 0.253 0.000 0.810 489 E CB 0.031 29.953 29.700 0.371 0.000 0.742 489 E HN 0.354 nan 8.360 nan 0.000 0.466 490 R N -0.405 120.159 120.500 0.106 0.000 2.115 490 R HA -0.079 4.267 4.340 0.010 0.000 0.230 490 R C 2.279 178.582 176.300 0.005 0.000 1.111 490 R CA 1.276 57.413 56.100 0.061 0.000 0.976 490 R CB -0.339 29.984 30.300 0.038 0.000 0.870 490 R HN 0.227 nan 8.270 nan 0.000 0.445 491 G N 0.005 108.799 108.800 -0.011 0.000 2.402 491 G HA2 -0.193 3.773 3.960 0.010 0.000 0.216 491 G HA3 -0.193 3.773 3.960 0.010 0.000 0.216 491 G C 1.365 176.218 174.900 -0.078 0.000 1.162 491 G CA 0.795 45.873 45.100 -0.037 0.000 0.777 491 G HN 0.200 nan 8.290 nan 0.000 0.539 492 V N 0.950 120.790 119.914 -0.124 0.000 2.332 492 V HA -0.200 3.926 4.120 0.010 0.000 0.248 492 V C 3.046 178.993 176.094 -0.246 0.000 1.055 492 V CA 2.277 64.451 62.300 -0.212 0.000 1.038 492 V CB -0.523 31.087 31.823 -0.354 0.000 0.651 492 V HN 0.501 nan 8.190 nan 0.000 0.450 493 S N -0.386 115.197 115.700 -0.195 0.000 2.368 493 S HA -0.148 4.328 4.470 0.010 0.000 0.225 493 S C 1.912 176.400 174.600 -0.188 0.000 1.030 493 S CA 1.735 59.768 58.200 -0.278 0.000 0.999 493 S CB -0.362 62.821 63.200 -0.029 0.000 0.844 493 S HN 0.530 nan 8.310 nan 0.000 0.459 494 I N 0.793 121.297 120.570 -0.109 0.000 2.353 494 I HA -0.076 4.099 4.170 0.010 0.000 0.248 494 I C 2.777 178.839 176.117 -0.092 0.000 1.119 494 I CA 1.120 62.370 61.300 -0.082 0.000 1.417 494 I CB -0.292 37.676 38.000 -0.054 0.000 1.078 494 I HN 0.291 nan 8.210 nan 0.000 0.421 495 R N 1.171 121.609 120.500 -0.103 0.000 2.096 495 R HA -0.137 4.209 4.340 0.010 0.000 0.235 495 R C 2.420 178.657 176.300 -0.104 0.000 1.127 495 R CA 1.353 57.401 56.100 -0.087 0.000 0.968 495 R CB -0.075 30.178 30.300 -0.077 0.000 0.861 495 R HN 0.209 nan 8.270 nan 0.000 0.440 496 R N -0.072 120.331 120.500 -0.163 0.000 2.081 496 R HA -0.150 4.196 4.340 0.010 0.000 0.235 496 R C 2.463 178.686 176.300 -0.129 0.000 1.131 496 R CA 2.038 58.032 56.100 -0.177 0.000 0.960 496 R CB -0.196 29.918 30.300 -0.311 0.000 0.856 496 R HN 0.411 nan 8.270 nan 0.000 0.436 497 Q N 0.370 120.098 119.800 -0.120 0.000 2.050 497 Q HA -0.134 4.212 4.340 0.010 0.000 0.202 497 Q C 2.245 178.209 176.000 -0.060 0.000 0.980 497 Q CA 1.256 57.010 55.803 -0.081 0.000 0.840 497 Q CB -0.109 28.588 28.738 -0.069 0.000 0.898 497 Q HN 0.329 nan 8.270 nan 0.000 0.424 498 L N 0.135 121.323 121.223 -0.057 0.000 2.017 498 L HA -0.219 4.127 4.340 0.010 0.000 0.208 498 L C 2.353 179.201 176.870 -0.037 0.000 1.073 498 L CA 0.651 55.466 54.840 -0.042 0.000 0.745 498 L CB -0.369 41.666 42.059 -0.039 0.000 0.894 498 L HN 0.275 nan 8.230 nan 0.000 0.432 499 L N -0.894 120.303 121.223 -0.044 0.000 2.083 499 L HA -0.174 4.172 4.340 0.010 0.000 0.209 499 L C 2.579 179.428 176.870 -0.035 0.000 1.083 499 L CA 1.685 56.504 54.840 -0.036 0.000 0.752 499 L CB -0.505 41.529 42.059 -0.043 0.000 0.899 499 L HN 0.084 nan 8.230 nan 0.000 0.433 500 S N 0.253 115.926 115.700 -0.044 0.000 2.374 500 S HA -0.250 4.226 4.470 0.010 0.000 0.227 500 S C 1.671 176.254 174.600 -0.028 0.000 1.037 500 S CA 1.858 60.035 58.200 -0.039 0.000 1.024 500 S CB -0.433 62.739 63.200 -0.047 0.000 0.861 500 S HN 0.691 nan 8.310 nan 0.000 0.456 501 K N 0.956 121.340 120.400 -0.027 0.000 2.555 501 K HA 0.074 4.400 4.320 0.010 0.000 0.193 501 K C 1.111 177.702 176.600 -0.016 0.000 1.032 501 K CA 0.850 57.125 56.287 -0.020 0.000 1.004 501 K CB -0.048 32.441 32.500 -0.019 0.000 0.804 501 K HN 0.172 nan 8.250 nan 0.000 0.496 502 K N 0.834 121.225 120.400 -0.016 0.000 2.358 502 K HA 0.253 4.579 4.320 0.010 0.000 0.200 502 K C -0.159 176.435 176.600 -0.010 0.000 1.030 502 K CA -0.183 56.097 56.287 -0.011 0.000 1.097 502 K CB 0.427 32.921 32.500 -0.010 0.000 0.862 502 K HN 0.091 nan 8.250 nan 0.000 0.534 503 L N 1.150 122.365 121.223 -0.012 0.000 2.325 503 L HA 0.145 4.491 4.340 0.010 0.000 0.279 503 L C 1.569 178.435 176.870 -0.007 0.000 1.054 503 L CA -0.383 54.451 54.840 -0.009 0.000 0.804 503 L CB 1.675 43.727 42.059 -0.012 0.000 1.200 503 L HN 0.086 nan 8.230 nan 0.000 0.436 504 S N 0.042 115.739 115.700 -0.004 0.000 2.447 504 S HA -0.070 4.405 4.470 0.010 0.000 0.233 504 S C 0.722 175.320 174.600 -0.002 0.000 1.006 504 S CA 0.722 58.921 58.200 -0.003 0.000 0.957 504 S CB 0.002 63.202 63.200 -0.001 0.000 0.773 504 S HN 0.640 nan 8.310 nan 0.000 0.507 505 E N 1.331 121.530 120.200 -0.003 0.000 2.675 505 E HA 0.352 4.708 4.350 0.010 0.000 0.236 505 E C -2.385 174.210 176.600 -0.007 0.000 1.059 505 E CA -2.372 54.027 56.400 -0.002 0.000 0.775 505 E CB 1.522 31.224 29.700 0.004 0.000 1.356 505 E HN 0.074 nan 8.360 nan 0.000 0.403 506 P HA -0.187 nan 4.420 nan 0.000 0.218 506 P C 1.055 178.339 177.300 -0.026 0.000 1.152 506 P CA 1.376 64.464 63.100 -0.019 0.000 0.857 506 P CB 0.265 31.954 31.700 -0.019 0.000 0.787 507 S N -1.754 113.932 115.700 -0.024 0.000 2.671 507 S HA 0.041 4.517 4.470 0.010 0.000 0.220 507 S C 1.654 176.233 174.600 -0.034 0.000 0.951 507 S CA 0.372 58.549 58.200 -0.038 0.000 0.932 507 S CB -1.168 62.008 63.200 -0.040 0.000 0.777 507 S HN 0.198 nan 8.310 nan 0.000 0.508 508 S N 1.691 117.382 115.700 -0.014 0.000 2.447 508 S HA 0.107 4.583 4.470 0.010 0.000 0.233 508 S C 1.575 176.176 174.600 0.002 0.000 1.006 508 S CA 0.301 58.506 58.200 0.007 0.000 0.957 508 S CB -0.739 62.469 63.200 0.013 0.000 0.773 508 S HN 0.580 nan 8.310 nan 0.000 0.507 509 L N 0.781 121.988 121.223 -0.027 0.000 2.478 509 L HA 0.053 4.399 4.340 0.010 0.000 0.223 509 L C 2.891 179.733 176.870 -0.047 0.000 1.140 509 L CA 0.705 55.525 54.840 -0.033 0.000 0.842 509 L CB -0.559 41.465 42.059 -0.058 0.000 0.953 509 L HN 0.451 nan 8.230 nan 0.000 0.452 510 Q N 0.202 119.940 119.800 -0.104 0.000 2.173 510 Q HA -0.247 4.099 4.340 0.010 0.000 0.208 510 Q C 1.514 177.356 176.000 -0.263 0.000 0.989 510 Q CA 2.026 57.698 55.803 -0.219 0.000 0.872 510 Q CB -0.074 28.445 28.738 -0.365 0.000 0.909 510 Q HN 0.560 nan 8.270 nan 0.000 0.420 511 Y N -0.800 119.500 120.300 0.000 0.000 2.466 511 Y HA 0.108 4.664 4.550 0.010 0.000 0.272 511 Y C -0.051 175.830 175.900 -0.031 0.000 1.169 511 Y CA -0.838 57.256 58.100 -0.010 0.000 1.285 511 Y CB 0.717 39.171 38.460 -0.009 0.000 1.078 511 Y HN 0.120 nan 8.280 nan 0.000 0.523 512 L N 3.495 124.762 121.223 0.074 0.000 2.261 512 L HA 0.418 4.764 4.340 0.010 0.000 0.289 512 L C -2.583 174.260 176.870 -0.045 0.000 1.059 512 L CA -2.541 52.297 54.840 -0.004 0.000 0.816 512 L CB 0.148 42.199 42.059 -0.014 0.000 1.191 512 L HN -0.197 nan 8.230 nan 0.000 0.431 513 P HA 0.139 nan 4.420 nan 0.000 0.270 513 P C -0.957 176.120 177.300 -0.371 0.000 1.223 513 P CA 0.303 63.204 63.100 -0.333 0.000 0.785 513 P CB 0.363 31.685 31.700 -0.631 0.000 0.923 514 Y N -1.716 118.458 120.300 -0.210 0.000 2.551 514 Y HA 0.363 4.918 4.550 0.010 0.000 0.297 514 Y C 0.365 176.531 175.900 0.443 0.000 0.968 514 Y CA -0.510 57.676 58.100 0.142 0.000 1.039 514 Y CB -0.074 38.450 38.460 0.107 0.000 1.418 514 Y HN -0.005 nan 8.280 nan 0.000 0.589 515 R N 2.750 123.019 120.500 -0.386 0.000 2.679 515 R HA 0.138 4.484 4.340 0.010 0.000 0.269 515 R C -0.543 175.820 176.300 0.106 0.000 1.076 515 R CA 0.377 56.336 56.100 -0.236 0.000 1.160 515 R CB 0.006 30.079 30.300 -0.378 0.000 1.054 515 R HN 0.268 nan 8.270 nan 0.000 0.507 516 D N 0.470 120.921 120.400 0.086 0.000 2.697 516 D HA -0.255 4.391 4.640 0.010 0.000 0.238 516 D C -1.105 175.218 176.300 0.039 0.000 1.152 516 D CA 1.283 55.319 54.000 0.059 0.000 0.666 516 D CB -1.073 39.745 40.800 0.030 0.000 1.037 516 D HN 0.410 nan 8.370 nan 0.000 0.423 517 Y N 0.352 120.560 120.300 -0.154 0.000 2.512 517 Y HA 0.376 4.931 4.550 0.009 0.000 0.348 517 Y C -0.174 175.443 175.900 -0.473 0.000 0.990 517 Y CA -1.377 56.467 58.100 -0.427 0.000 1.033 517 Y CB 1.258 39.312 38.460 -0.677 0.000 1.259 517 Y HN -0.167 nan 8.280 nan 0.000 0.461 518 N N 4.588 122.554 118.700 -1.222 0.000 2.605 518 N HA 0.012 4.758 4.740 0.010 0.000 0.258 518 N C -0.132 174.999 175.510 -0.631 0.000 1.156 518 N CA 0.496 53.107 53.050 -0.731 0.000 1.008 518 N CB -0.314 37.835 38.487 -0.564 0.000 1.354 518 N HN 0.775 nan 8.380 nan 0.000 0.509 519 Y N 0.214 120.445 120.300 -0.115 0.000 2.509 519 Y HA -0.157 4.399 4.550 0.010 0.000 0.293 519 Y C 2.475 178.182 175.900 -0.321 0.000 1.133 519 Y CA 0.679 58.757 58.100 -0.037 0.000 1.283 519 Y CB 0.173 38.701 38.460 0.113 0.000 1.001 519 Y HN 0.515 nan 8.280 nan 0.000 0.555 520 S N 0.031 115.580 115.700 -0.251 0.000 2.402 520 S HA -0.156 4.320 4.470 0.010 0.000 0.229 520 S C 1.699 176.178 174.600 -0.201 0.000 1.021 520 S CA 1.015 58.984 58.200 -0.385 0.000 0.974 520 S CB -0.726 62.427 63.200 -0.078 0.000 0.800 520 S HN 0.525 nan 8.310 nan 0.000 0.484 521 L N 0.736 121.868 121.223 -0.152 0.000 2.313 521 L HA 0.079 4.425 4.340 0.010 0.000 0.214 521 L C 2.480 179.320 176.870 -0.050 0.000 1.119 521 L CA 0.400 55.180 54.840 -0.100 0.000 0.809 521 L CB -0.459 41.525 42.059 -0.126 0.000 0.933 521 L HN 0.257 nan 8.230 nan 0.000 0.449 522 V N -0.536 119.367 119.914 -0.018 0.000 2.302 522 V HA -0.144 3.982 4.120 0.010 0.000 0.243 522 V C 1.396 177.517 176.094 0.044 0.000 1.036 522 V CA 0.596 62.937 62.300 0.069 0.000 1.020 522 V CB -0.114 31.842 31.823 0.222 0.000 0.657 522 V HN 0.372 nan 8.190 nan 0.000 0.453 523 M N 1.073 120.673 119.600 0.000 0.000 2.284 523 M HA 0.333 4.819 4.480 0.010 0.000 0.351 523 M C 1.004 177.319 176.300 0.025 0.000 1.443 523 M CA 1.377 56.687 55.300 0.018 0.000 1.031 523 M CB 0.201 32.805 32.600 0.007 0.000 1.893 523 M HN 0.446 nan 8.290 nan 0.000 0.456 524 G N 2.798 111.624 108.800 0.044 0.000 2.159 524 G HA2 -0.232 3.734 3.960 0.010 0.000 0.256 524 G HA3 -0.232 3.734 3.960 0.010 0.000 0.256 524 G C 0.250 175.164 174.900 0.024 0.000 0.977 524 G CA 0.262 45.384 45.100 0.037 0.000 0.652 524 G HN 1.309 nan 8.290 nan 0.000 0.531 525 A N -2.529 120.305 122.820 0.023 0.000 1.757 525 A HA 0.505 4.831 4.320 0.010 0.000 0.205 525 A C 1.651 179.248 177.584 0.021 0.000 1.791 525 A CA 1.699 53.746 52.037 0.016 0.000 1.282 525 A CB -0.137 18.867 19.000 0.007 0.000 1.297 525 A HN 0.948 nan 8.150 nan 0.000 0.422 526 C N -1.076 118.245 119.300 0.035 0.000 3.757 526 C HA 0.610 5.076 4.460 0.010 0.000 0.358 526 C C 0.388 175.411 174.990 0.054 0.000 1.484 526 C CA -0.213 58.830 59.018 0.043 0.000 1.862 526 C CB -0.735 27.036 27.740 0.052 0.000 2.654 526 C HN 0.698 nan 8.230 nan 0.000 0.699 527 C N 1.078 120.415 119.300 0.063 0.000 3.292 527 C HA 0.543 5.009 4.460 0.010 0.000 0.368 527 C C -1.982 173.048 174.990 0.066 0.000 1.141 527 C CA -0.220 58.837 59.018 0.065 0.000 1.194 527 C CB 0.790 28.585 27.740 0.091 0.000 1.533 527 C HN 0.514 nan 8.230 nan 0.000 0.532 528 E N 1.689 121.918 120.200 0.049 0.000 2.320 528 E HA 0.554 4.910 4.350 0.010 0.000 0.264 528 E C -0.080 176.551 176.600 0.053 0.000 0.923 528 E CA -0.419 56.011 56.400 0.050 0.000 0.796 528 E CB 0.688 30.396 29.700 0.014 0.000 1.262 528 E HN 0.654 nan 8.360 nan 0.000 0.428 529 N N -0.107 118.638 118.700 0.074 0.000 2.725 529 N HA -0.152 4.594 4.740 0.010 0.000 0.251 529 N C -1.249 174.282 175.510 0.035 0.000 1.031 529 N CA 0.273 53.366 53.050 0.072 0.000 0.720 529 N CB -0.922 37.609 38.487 0.074 0.000 0.930 529 N HN 0.254 nan 8.380 nan 0.000 0.543 530 V N 1.462 121.391 119.914 0.024 0.000 2.655 530 V HA 0.069 4.195 4.120 0.010 0.000 0.300 530 V C 1.905 177.970 176.094 -0.050 0.000 1.044 530 V CA 0.633 62.938 62.300 0.009 0.000 1.095 530 V CB 0.858 32.696 31.823 0.024 0.000 0.952 530 V HN 0.397 nan 8.190 nan 0.000 0.485 531 I N 0.982 121.538 120.570 -0.022 0.000 4.240 531 I HA 0.753 4.929 4.170 0.010 0.000 0.331 531 I C 0.666 176.770 176.117 -0.021 0.000 1.381 531 I CA 0.342 61.604 61.300 -0.064 0.000 1.136 531 I CB 0.565 38.530 38.000 -0.057 0.000 1.137 531 I HN 0.748 nan 8.210 nan 0.000 0.411 532 G N 1.545 110.403 108.800 0.097 0.000 2.373 532 G HA2 0.215 4.181 3.960 0.010 0.000 0.250 532 G HA3 0.215 4.181 3.960 0.010 0.000 0.250 532 G C -1.896 173.137 174.900 0.223 0.000 1.304 532 G CA -0.212 45.009 45.100 0.202 0.000 0.948 532 G HN 0.414 nan 8.290 nan 0.000 0.474 533 Y N -2.470 117.852 120.300 0.037 0.000 2.597 533 Y HA 0.862 5.418 4.550 0.010 0.000 0.340 533 Y C -0.566 175.302 175.900 -0.054 0.000 1.097 533 Y CA -1.821 56.217 58.100 -0.105 0.000 1.037 533 Y CB 1.970 40.190 38.460 -0.400 0.000 1.305 533 Y HN 0.763 nan 8.280 nan 0.000 0.463 534 M N 4.011 123.692 119.600 0.136 0.000 2.066 534 M HA 0.603 5.089 4.480 0.010 0.000 0.340 534 M C -3.014 173.369 176.300 0.139 0.000 1.053 534 M CA -2.781 52.568 55.300 0.081 0.000 0.983 534 M CB 0.894 33.522 32.600 0.048 0.000 1.520 534 M HN 0.487 nan 8.290 nan 0.000 0.428 535 P HA 0.341 nan 4.420 nan 0.000 0.282 535 P C -1.241 176.103 177.300 0.073 0.000 1.262 535 P CA -0.217 62.966 63.100 0.139 0.000 0.773 535 P CB 0.367 32.154 31.700 0.145 0.000 0.879 536 I N 5.074 125.679 120.570 0.058 0.000 2.406 536 I HA 0.310 4.486 4.170 0.010 0.000 0.290 536 I C -2.161 173.977 176.117 0.035 0.000 0.999 536 I CA -3.181 58.144 61.300 0.040 0.000 1.124 536 I CB 1.007 39.029 38.000 0.036 0.000 1.289 536 I HN 0.160 nan 8.210 nan 0.000 0.441 537 P HA 0.128 nan 4.420 nan 0.000 0.265 537 P C -0.594 176.719 177.300 0.022 0.000 1.193 537 P CA -0.032 63.083 63.100 0.024 0.000 0.765 537 P CB 0.636 32.347 31.700 0.019 0.000 0.823 538 V N 3.142 123.068 119.914 0.020 0.000 2.409 538 V HA 0.683 4.809 4.120 0.010 0.000 0.291 538 V C 0.709 176.812 176.094 0.016 0.000 1.020 538 V CA -0.264 62.047 62.300 0.018 0.000 0.848 538 V CB 1.587 33.420 31.823 0.018 0.000 0.990 538 V HN 0.774 nan 8.190 nan 0.000 0.430 539 G N 2.376 111.185 108.800 0.014 0.000 2.568 539 G HA2 0.686 4.652 3.960 0.010 0.000 0.313 539 G HA3 0.686 4.652 3.960 0.010 0.000 0.313 539 G C -1.428 173.480 174.900 0.014 0.000 1.227 539 G CA -0.732 44.376 45.100 0.013 0.000 0.979 539 G HN 0.670 nan 8.290 nan 0.000 0.486 540 V N -0.324 119.599 119.914 0.015 0.000 2.604 540 V HA 0.824 4.950 4.120 0.010 0.000 0.305 540 V C -0.285 175.820 176.094 0.019 0.000 1.043 540 V CA -0.432 61.879 62.300 0.019 0.000 0.888 540 V CB 1.390 33.226 31.823 0.021 0.000 0.995 540 V HN 1.348 nan 8.190 nan 0.000 0.429 541 A N 4.491 127.324 122.820 0.023 0.000 2.342 541 A HA 1.057 5.383 4.320 0.010 0.000 0.323 541 A C 0.167 177.772 177.584 0.035 0.000 1.125 541 A CA 0.166 52.217 52.037 0.023 0.000 0.785 541 A CB 1.430 20.440 19.000 0.016 0.000 1.221 541 A HN 2.323 nan 8.150 nan 0.000 0.463 542 G N 1.340 110.160 108.800 0.033 0.000 2.369 542 G HA2 0.403 4.369 3.960 0.010 0.000 0.293 542 G HA3 0.403 4.369 3.960 0.010 0.000 0.293 542 G C -3.383 171.534 174.900 0.028 0.000 1.301 542 G CA -0.361 44.764 45.100 0.042 0.000 0.913 542 G HN 0.760 nan 8.290 nan 0.000 0.540 543 P HA 0.428 nan 4.420 nan 0.000 0.271 543 P C -0.620 176.713 177.300 0.054 0.000 1.216 543 P CA -0.233 62.887 63.100 0.034 0.000 0.776 543 P CB 1.580 33.282 31.700 0.003 0.000 0.881 544 L N 4.790 126.075 121.223 0.102 0.000 2.255 544 L HA 0.282 4.628 4.340 0.010 0.000 0.289 544 L C -0.636 176.323 176.870 0.147 0.000 1.046 544 L CA -0.453 54.463 54.840 0.127 0.000 0.816 544 L CB -0.048 42.113 42.059 0.170 0.000 1.197 544 L HN 0.348 nan 8.230 nan 0.000 0.427 545 C N 6.457 125.809 119.300 0.087 0.000 2.289 545 C HA 0.549 5.015 4.460 0.010 0.000 0.340 545 C C -0.036 175.013 174.990 0.098 0.000 1.152 545 C CA -0.638 58.417 59.018 0.063 0.000 1.650 545 C CB -0.995 26.762 27.740 0.029 0.000 2.203 545 C HN 0.702 nan 8.230 nan 0.000 0.511 546 L N 4.251 125.572 121.223 0.163 0.000 2.406 546 L HA 0.463 4.809 4.340 0.010 0.000 0.272 546 L C -0.195 176.787 176.870 0.187 0.000 0.980 546 L CA 0.514 55.469 54.840 0.192 0.000 0.831 546 L CB 0.947 43.174 42.059 0.279 0.000 1.253 546 L HN 0.666 nan 8.230 nan 0.000 0.406 547 D N 4.373 124.840 120.400 0.113 0.000 2.686 547 D HA -0.244 4.402 4.640 0.010 0.000 0.235 547 D C 0.185 176.525 176.300 0.066 0.000 1.160 547 D CA 1.293 55.346 54.000 0.089 0.000 0.645 547 D CB -0.425 40.438 40.800 0.104 0.000 1.039 547 D HN 0.961 nan 8.370 nan 0.000 0.423 548 E N -2.244 117.980 120.200 0.040 0.000 2.971 548 E HA -0.274 4.082 4.350 0.010 0.000 0.278 548 E C 0.111 176.690 176.600 -0.035 0.000 1.009 548 E CA 1.184 57.587 56.400 0.006 0.000 0.862 548 E CB -0.598 29.106 29.700 0.007 0.000 1.436 548 E HN 0.539 nan 8.360 nan 0.000 0.434 549 K N 0.089 120.453 120.400 -0.060 0.000 2.395 549 K HA 0.565 4.891 4.320 0.010 0.000 0.245 549 K C -0.499 175.905 176.600 -0.327 0.000 1.017 549 K CA -0.737 55.404 56.287 -0.242 0.000 0.852 549 K CB 1.706 33.985 32.500 -0.369 0.000 1.311 549 K HN -0.052 nan 8.250 nan 0.000 0.452 550 E N 1.171 121.062 120.200 -0.515 0.000 2.224 550 E HA 0.345 4.700 4.350 0.010 0.000 0.265 550 E C -1.425 174.834 176.600 -0.569 0.000 0.878 550 E CA -0.498 55.685 56.400 -0.360 0.000 0.759 550 E CB 1.321 30.914 29.700 -0.178 0.000 1.164 550 E HN 0.249 nan 8.360 nan 0.000 0.414 551 F N 1.358 121.308 119.950 0.001 0.000 2.508 551 F HA 0.295 4.823 4.527 0.002 0.000 0.325 551 F C 0.321 176.121 175.800 0.000 0.000 1.090 551 F CA -1.013 56.987 58.000 0.001 0.000 0.945 551 F CB 1.676 40.677 39.000 0.001 0.000 1.156 551 F HN 0.116 nan 8.300 nan 0.000 0.463 552 Q N 3.033 122.939 119.800 0.178 0.000 2.400 552 Q HA 0.360 4.706 4.340 0.010 0.000 0.255 552 Q C -0.829 175.236 176.000 0.108 0.000 1.008 552 Q CA -0.523 55.341 55.803 0.102 0.000 0.841 552 Q CB 1.982 30.755 28.738 0.058 0.000 1.220 552 Q HN 0.405 nan 8.270 nan 0.000 0.474 553 V N 5.681 125.647 119.914 0.088 0.000 2.408 553 V HA 0.252 4.378 4.120 0.010 0.000 0.267 553 V C -1.900 174.216 176.094 0.036 0.000 1.047 553 V CA -1.490 60.844 62.300 0.057 0.000 0.937 553 V CB 0.836 32.682 31.823 0.039 0.000 0.999 553 V HN 0.526 nan 8.190 nan 0.000 0.472 554 P HA 0.420 nan 4.420 nan 0.000 0.285 554 P C -0.983 176.329 177.300 0.020 0.000 1.259 554 P CA -0.384 62.730 63.100 0.024 0.000 0.794 554 P CB 1.049 32.762 31.700 0.022 0.000 0.940 555 M N 2.342 121.952 119.600 0.017 0.000 2.165 555 M HA 0.496 4.982 4.480 0.010 0.000 0.283 555 M C -0.558 175.751 176.300 0.015 0.000 0.978 555 M CA -0.694 54.614 55.300 0.014 0.000 0.948 555 M CB 2.667 35.268 32.600 0.002 0.000 1.599 555 M HN 0.265 nan 8.290 nan 0.000 0.450 556 A N 2.459 125.291 122.820 0.020 0.000 2.252 556 A HA 0.823 5.149 4.320 0.010 0.000 0.309 556 A C -0.241 177.354 177.584 0.018 0.000 1.285 556 A CA -0.323 51.727 52.037 0.022 0.000 0.900 556 A CB 0.824 19.841 19.000 0.029 0.000 1.157 556 A HN 0.774 nan 8.150 nan 0.000 0.536 557 T N 0.095 114.658 114.554 0.016 0.000 2.786 557 T HA 0.518 4.874 4.350 0.010 0.000 0.316 557 T C 0.470 175.180 174.700 0.016 0.000 1.503 557 T CA 0.383 62.492 62.100 0.014 0.000 1.019 557 T CB 1.285 70.157 68.868 0.007 0.000 1.415 557 T HN 1.049 nan 8.240 nan 0.000 0.496 558 T N -0.927 113.638 114.554 0.017 0.000 3.091 558 T HA 0.371 4.727 4.350 0.010 0.000 0.277 558 T C 0.300 175.013 174.700 0.023 0.000 0.996 558 T CA -0.245 61.866 62.100 0.018 0.000 0.897 558 T CB 0.004 68.881 68.868 0.016 0.000 1.109 558 T HN 0.568 nan 8.240 nan 0.000 0.534 559 E N 1.700 121.915 120.200 0.026 0.000 2.105 559 E HA 0.485 4.840 4.350 0.010 0.000 0.285 559 E C 0.600 177.224 176.600 0.040 0.000 1.055 559 E CA -0.676 55.748 56.400 0.041 0.000 0.843 559 E CB 0.262 29.991 29.700 0.049 0.000 1.067 559 E HN 0.497 nan 8.360 nan 0.000 0.398 560 G N 2.676 111.507 108.800 0.052 0.000 2.414 560 G HA2 0.061 4.027 3.960 0.010 0.000 0.236 560 G HA3 0.061 4.027 3.960 0.010 0.000 0.236 560 G C 0.540 175.465 174.900 0.042 0.000 1.293 560 G CA 0.009 45.138 45.100 0.048 0.000 0.869 560 G HN 0.943 nan 8.290 nan 0.000 0.556 561 C N 0.813 120.115 119.300 0.003 0.000 5.716 561 C HA -0.197 4.269 4.460 0.010 0.000 0.276 561 C C 2.346 177.292 174.990 -0.073 0.000 1.974 561 C CA 0.578 59.562 59.018 -0.058 0.000 1.737 561 C CB -1.952 25.690 27.740 -0.164 0.000 2.710 561 C HN 0.839 nan 8.230 nan 0.000 0.494 562 L N 1.616 122.819 121.223 -0.034 0.000 1.994 562 L HA -0.062 4.284 4.340 0.010 0.000 0.208 562 L C 2.295 179.160 176.870 -0.009 0.000 1.071 562 L CA 2.739 57.572 54.840 -0.011 0.000 0.745 562 L CB -0.633 41.425 42.059 -0.001 0.000 0.892 562 L HN 0.346 nan 8.230 nan 0.000 0.431 563 V N 0.073 119.983 119.914 -0.007 0.000 2.343 563 V HA -0.273 3.853 4.120 0.010 0.000 0.247 563 V C 2.795 178.888 176.094 -0.002 0.000 1.051 563 V CA 1.575 63.873 62.300 -0.003 0.000 1.036 563 V CB -1.411 30.413 31.823 0.002 0.000 0.654 563 V HN 0.617 nan 8.190 nan 0.000 0.451 564 A N -0.647 122.169 122.820 -0.006 0.000 1.883 564 A HA -0.258 4.067 4.320 0.010 0.000 0.217 564 A C 2.569 180.150 177.584 -0.005 0.000 1.186 564 A CA 2.388 54.422 52.037 -0.006 0.000 0.624 564 A CB -0.880 18.114 19.000 -0.011 0.000 0.822 564 A HN 0.472 nan 8.150 nan 0.000 0.444 565 S N -1.113 114.579 115.700 -0.013 0.000 2.356 565 S HA -0.142 4.334 4.470 0.010 0.000 0.223 565 S C 2.081 176.694 174.600 0.022 0.000 1.032 565 S CA 2.190 60.389 58.200 -0.002 0.000 1.005 565 S CB -0.596 62.598 63.200 -0.011 0.000 0.867 565 S HN 0.640 nan 8.310 nan 0.000 0.449 566 T N 1.820 116.386 114.554 0.021 0.000 2.788 566 T HA -0.069 4.287 4.350 0.010 0.000 0.268 566 T C 1.756 176.464 174.700 0.015 0.000 1.044 566 T CA 1.506 63.615 62.100 0.016 0.000 1.139 566 T CB -0.651 68.214 68.868 -0.006 0.000 0.867 566 T HN 0.467 nan 8.240 nan 0.000 0.454 567 N N 1.044 119.751 118.700 0.012 0.000 2.120 567 N HA -0.080 4.666 4.740 0.010 0.000 0.188 567 N C 1.914 177.433 175.510 0.015 0.000 1.024 567 N CA 1.172 54.230 53.050 0.014 0.000 0.852 567 N CB -0.174 38.320 38.487 0.011 0.000 1.003 567 N HN 0.314 nan 8.380 nan 0.000 0.424 568 R N -0.566 119.942 120.500 0.014 0.000 2.081 568 R HA -0.041 4.305 4.340 0.010 0.000 0.235 568 R C 2.100 178.410 176.300 0.017 0.000 1.131 568 R CA 1.601 57.710 56.100 0.015 0.000 0.960 568 R CB -0.673 29.636 30.300 0.015 0.000 0.856 568 R HN 0.316 nan 8.270 nan 0.000 0.436 569 G N 0.071 108.883 108.800 0.020 0.000 2.418 569 G HA2 -0.263 3.703 3.960 0.010 0.000 0.217 569 G HA3 -0.263 3.703 3.960 0.010 0.000 0.217 569 G C 1.531 176.441 174.900 0.017 0.000 1.158 569 G CA 0.893 46.005 45.100 0.019 0.000 0.771 569 G HN 0.428 nan 8.290 nan 0.000 0.545 570 C N -0.047 119.265 119.300 0.020 0.000 2.413 570 C HA 0.022 4.488 4.460 0.010 0.000 0.276 570 C C 2.856 177.859 174.990 0.021 0.000 1.248 570 C CA 1.003 60.036 59.018 0.024 0.000 1.742 570 C CB -0.685 27.073 27.740 0.030 0.000 2.017 570 C HN 0.497 nan 8.230 nan 0.000 0.481 571 R N 1.712 122.223 120.500 0.018 0.000 2.081 571 R HA -0.056 4.290 4.340 0.010 0.000 0.235 571 R C 2.125 178.433 176.300 0.014 0.000 1.131 571 R CA 2.105 58.214 56.100 0.015 0.000 0.960 571 R CB -0.777 29.531 30.300 0.014 0.000 0.856 571 R HN 0.447 nan 8.270 nan 0.000 0.436 572 A N 0.216 123.044 122.820 0.014 0.000 1.933 572 A HA -0.075 4.251 4.320 0.010 0.000 0.218 572 A C 2.299 179.890 177.584 0.011 0.000 1.175 572 A CA 1.553 53.597 52.037 0.012 0.000 0.628 572 A CB -0.542 18.464 19.000 0.010 0.000 0.814 572 A HN 0.373 nan 8.150 nan 0.000 0.444 573 I N -0.443 120.134 120.570 0.011 0.000 2.252 573 I HA -0.182 3.994 4.170 0.010 0.000 0.245 573 I C 2.691 178.817 176.117 0.016 0.000 1.102 573 I CA 1.070 62.377 61.300 0.011 0.000 1.385 573 I CB -0.550 37.458 38.000 0.014 0.000 1.064 573 I HN 0.403 nan 8.210 nan 0.000 0.414 574 G N 0.989 109.799 108.800 0.017 0.000 2.421 574 G HA2 -0.190 3.776 3.960 0.010 0.000 0.216 574 G HA3 -0.190 3.776 3.960 0.010 0.000 0.216 574 G C 1.650 176.558 174.900 0.012 0.000 1.171 574 G CA 0.418 45.527 45.100 0.015 0.000 0.775 574 G HN 0.277 nan 8.290 nan 0.000 0.543 575 L N 0.974 122.204 121.223 0.012 0.000 2.456 575 L HA 0.078 4.424 4.340 0.010 0.000 0.224 575 L C 2.690 179.568 176.870 0.013 0.000 1.148 575 L CA 0.531 55.378 54.840 0.011 0.000 0.825 575 L CB -0.091 41.974 42.059 0.011 0.000 0.937 575 L HN 0.334 nan 8.230 nan 0.000 0.450 576 G N -1.476 107.332 108.800 0.014 0.000 3.042 576 G HA2 0.298 4.264 3.960 0.010 0.000 0.212 576 G HA3 0.298 4.264 3.960 0.010 0.000 0.212 576 G C 1.195 176.106 174.900 0.019 0.000 1.166 576 G CA 0.457 45.567 45.100 0.016 0.000 0.767 576 G HN 0.441 nan 8.290 nan 0.000 0.546 577 G N -1.491 107.319 108.800 0.017 0.000 2.157 577 G HA2 0.314 4.279 3.960 0.010 0.000 0.239 577 G HA3 0.314 4.279 3.960 0.010 0.000 0.239 577 G C 0.881 175.794 174.900 0.021 0.000 0.982 577 G CA 0.471 45.582 45.100 0.018 0.000 0.650 577 G HN 2.103 nan 8.290 nan 0.000 0.527 578 G N -1.295 107.518 108.800 0.021 0.000 2.707 578 G HA2 0.497 4.463 3.960 0.010 0.000 0.686 578 G HA3 0.497 4.463 3.960 0.010 0.000 0.686 578 G C 0.026 174.943 174.900 0.028 0.000 1.315 578 G CA 0.777 45.893 45.100 0.027 0.000 0.832 578 G HN 2.238 nan 8.290 nan 0.000 0.573 579 A N -0.258 122.583 122.820 0.036 0.000 2.330 579 A HA 0.970 5.296 4.320 0.010 0.000 0.329 579 A C 0.290 177.899 177.584 0.042 0.000 1.135 579 A CA 0.419 52.474 52.037 0.030 0.000 0.817 579 A CB 1.763 20.777 19.000 0.023 0.000 1.269 579 A HN 1.899 nan 8.150 nan 0.000 0.469 580 S N 0.185 115.906 115.700 0.036 0.000 2.521 580 S HA 0.762 5.238 4.470 0.010 0.000 0.295 580 S C -0.291 174.328 174.600 0.032 0.000 1.098 580 S CA -0.329 57.896 58.200 0.041 0.000 0.999 580 S CB 1.574 64.802 63.200 0.046 0.000 1.034 580 S HN 1.333 nan 8.310 nan 0.000 0.483 581 S N 2.625 118.343 115.700 0.031 0.000 2.627 581 S HA 0.837 5.313 4.470 0.010 0.000 0.283 581 S C -1.422 173.188 174.600 0.017 0.000 1.127 581 S CA -1.084 57.127 58.200 0.018 0.000 0.863 581 S CB 1.574 64.778 63.200 0.007 0.000 1.121 581 S HN 0.510 nan 8.310 nan 0.000 0.479 582 R N 0.623 121.128 120.500 0.009 0.000 2.651 582 R HA 0.534 4.880 4.340 0.010 0.000 0.278 582 R C -1.629 174.669 176.300 -0.003 0.000 1.010 582 R CA -0.703 55.400 56.100 0.005 0.000 0.896 582 R CB 1.868 32.171 30.300 0.005 0.000 1.211 582 R HN 0.616 nan 8.270 nan 0.000 0.456 583 V N 4.861 124.772 119.914 -0.004 0.000 2.406 583 V HA 0.217 4.343 4.120 0.010 0.000 0.272 583 V C 1.472 177.559 176.094 -0.012 0.000 1.043 583 V CA -0.111 62.184 62.300 -0.008 0.000 0.915 583 V CB 1.191 33.011 31.823 -0.005 0.000 0.988 583 V HN 0.619 nan 8.190 nan 0.000 0.466 584 L N 3.978 125.188 121.223 -0.021 0.000 2.354 584 L HA 0.556 4.902 4.340 0.010 0.000 0.212 584 L C 0.857 177.708 176.870 -0.031 0.000 1.091 584 L CA 0.719 55.542 54.840 -0.029 0.000 0.828 584 L CB 0.025 42.057 42.059 -0.045 0.000 0.973 584 L HN 0.733 nan 8.230 nan 0.000 0.461 585 A N -0.633 122.171 122.820 -0.026 0.000 2.608 585 A HA 0.598 4.923 4.320 0.010 0.000 0.292 585 A C -1.946 175.632 177.584 -0.010 0.000 1.066 585 A CA -0.394 51.629 52.037 -0.023 0.000 0.676 585 A CB 1.734 20.711 19.000 -0.038 0.000 1.277 585 A HN -0.037 nan 8.150 nan 0.000 0.413 586 D N -0.288 120.111 120.400 -0.001 0.000 2.470 586 D HA 0.542 5.188 4.640 0.010 0.000 0.233 586 D C -0.550 175.763 176.300 0.023 0.000 1.372 586 D CA 0.838 54.845 54.000 0.012 0.000 0.994 586 D CB 1.330 42.139 40.800 0.016 0.000 1.377 586 D HN 1.379 nan 8.370 nan 0.000 0.586 587 G N 2.544 111.361 108.800 0.028 0.000 2.269 587 G HA2 0.399 4.365 3.960 0.010 0.000 0.297 587 G HA3 0.399 4.365 3.960 0.010 0.000 0.297 587 G C -0.831 174.102 174.900 0.055 0.000 1.340 587 G CA -0.865 44.261 45.100 0.043 0.000 1.240 587 G HN 0.352 nan 8.290 nan 0.000 0.596 588 M N 2.496 122.143 119.600 0.078 0.000 2.240 588 M HA 0.737 5.223 4.480 0.010 0.000 0.333 588 M C 0.693 177.064 176.300 0.119 0.000 1.110 588 M CA -0.198 55.156 55.300 0.090 0.000 1.173 588 M CB 0.907 33.564 32.600 0.095 0.000 1.458 588 M HN 0.784 nan 8.290 nan 0.000 0.458 589 T N 1.719 116.346 114.554 0.122 0.000 2.883 589 T HA 0.846 5.202 4.350 0.010 0.000 0.296 589 T C -1.093 173.716 174.700 0.182 0.000 1.117 589 T CA -1.063 61.132 62.100 0.158 0.000 1.006 589 T CB 1.648 70.585 68.868 0.114 0.000 1.191 589 T HN 0.854 nan 8.240 nan 0.000 0.508 590 R N -0.145 120.508 120.500 0.255 0.000 2.564 590 R HA 0.647 4.993 4.340 0.010 0.000 0.284 590 R C -0.576 175.939 176.300 0.358 0.000 1.031 590 R CA -0.335 55.915 56.100 0.251 0.000 0.904 590 R CB 1.730 32.152 30.300 0.204 0.000 1.199 590 R HN 1.124 nan 8.270 nan 0.000 0.443 591 G N 5.345 114.340 108.800 0.326 0.000 3.678 591 G HA2 0.338 4.304 3.960 0.010 0.000 0.344 591 G HA3 0.338 4.304 3.960 0.010 0.000 0.344 591 G C -2.557 172.577 174.900 0.391 0.000 1.450 591 G CA -1.267 44.093 45.100 0.433 0.000 1.078 591 G HN 0.463 nan 8.290 nan 0.000 0.474 592 P HA 0.210 nan 4.420 nan 0.000 0.272 592 P C -0.245 177.125 177.300 0.117 0.000 1.240 592 P CA -0.255 62.974 63.100 0.215 0.000 0.791 592 P CB 2.324 34.145 31.700 0.202 0.000 0.978 593 V N 2.840 122.745 119.914 -0.015 0.000 2.448 593 V HA 0.484 4.610 4.120 0.010 0.000 0.295 593 V C -0.220 175.747 176.094 -0.212 0.000 1.025 593 V CA -0.663 61.447 62.300 -0.316 0.000 0.859 593 V CB 1.299 32.903 31.823 -0.364 0.000 0.988 593 V HN 0.471 nan 8.190 nan 0.000 0.431 594 V N 4.847 124.606 119.914 -0.259 0.000 3.126 594 V HA 0.804 4.930 4.120 0.010 0.000 0.314 594 V C -0.651 175.337 176.094 -0.177 0.000 1.138 594 V CA -1.053 61.161 62.300 -0.142 0.000 1.034 594 V CB 2.311 34.097 31.823 -0.062 0.000 1.075 594 V HN 0.921 nan 8.190 nan 0.000 0.442 595 R N 1.775 122.212 120.500 -0.104 0.000 2.673 595 R HA 0.719 5.065 4.340 0.010 0.000 0.281 595 R C -1.725 174.537 176.300 -0.062 0.000 0.991 595 R CA -0.822 55.223 56.100 -0.092 0.000 0.896 595 R CB 2.176 32.438 30.300 -0.065 0.000 1.201 595 R HN 0.563 nan 8.270 nan 0.000 0.457 596 L N 2.054 123.237 121.223 -0.068 0.000 2.286 596 L HA 0.447 4.793 4.340 0.010 0.000 0.265 596 L C -1.624 175.226 176.870 -0.034 0.000 1.012 596 L CA -2.448 52.359 54.840 -0.054 0.000 0.818 596 L CB 1.643 43.652 42.059 -0.084 0.000 1.337 596 L HN 0.309 nan 8.230 nan 0.000 0.438 597 P HA -0.056 nan 4.420 nan 0.000 0.216 597 P C -0.105 177.187 177.300 -0.015 0.000 1.150 597 P CA 1.390 64.483 63.100 -0.013 0.000 0.837 597 P CB 0.326 32.022 31.700 -0.006 0.000 0.786 598 R N -2.751 117.737 120.500 -0.020 0.000 2.808 598 R HA 0.542 4.888 4.340 0.010 0.000 0.272 598 R C 0.805 177.089 176.300 -0.027 0.000 0.995 598 R CA -0.498 55.591 56.100 -0.018 0.000 0.917 598 R CB 0.660 30.954 30.300 -0.010 0.000 1.217 598 R HN -0.161 nan 8.270 nan 0.000 0.471 599 A N 0.350 123.157 122.820 -0.021 0.000 1.972 599 A HA -0.119 4.207 4.320 0.010 0.000 0.219 599 A C 1.826 179.394 177.584 -0.026 0.000 1.169 599 A CA 1.503 53.525 52.037 -0.025 0.000 0.635 599 A CB -0.622 18.370 19.000 -0.014 0.000 0.810 599 A HN 0.723 nan 8.150 nan 0.000 0.446 600 C N -0.201 119.089 119.300 -0.017 0.000 2.422 600 C HA -0.084 4.382 4.460 0.010 0.000 0.279 600 C C 2.271 177.250 174.990 -0.019 0.000 1.305 600 C CA 1.003 60.014 59.018 -0.011 0.000 1.757 600 C CB -1.030 26.709 27.740 -0.001 0.000 1.962 600 C HN 0.601 nan 8.230 nan 0.000 0.499 601 D N 1.044 121.427 120.400 -0.030 0.000 2.103 601 D HA -0.084 4.562 4.640 0.010 0.000 0.199 601 D C 2.332 178.565 176.300 -0.113 0.000 0.978 601 D CA 1.866 55.837 54.000 -0.049 0.000 0.829 601 D CB -0.671 40.106 40.800 -0.038 0.000 0.981 601 D HN 0.602 nan 8.370 nan 0.000 0.464 602 S N 1.200 116.835 115.700 -0.108 0.000 2.382 602 S HA -0.095 4.381 4.470 0.010 0.000 0.228 602 S C 2.210 176.736 174.600 -0.124 0.000 1.027 602 S CA 1.232 59.348 58.200 -0.141 0.000 0.991 602 S CB -0.360 62.775 63.200 -0.108 0.000 0.823 602 S HN 0.240 nan 8.310 nan 0.000 0.469 603 A N 1.795 124.570 122.820 -0.076 0.000 1.902 603 A HA -0.114 4.212 4.320 0.010 0.000 0.217 603 A C 2.218 179.777 177.584 -0.042 0.000 1.181 603 A CA 1.598 53.606 52.037 -0.048 0.000 0.623 603 A CB -0.842 18.144 19.000 -0.023 0.000 0.818 603 A HN 0.699 nan 8.150 nan 0.000 0.443 604 E N -0.138 120.033 120.200 -0.048 0.000 2.077 604 E HA -0.131 4.225 4.350 0.010 0.000 0.193 604 E C 1.877 178.435 176.600 -0.070 0.000 0.989 604 E CA 1.438 57.834 56.400 -0.008 0.000 0.800 604 E CB -0.103 29.615 29.700 0.030 0.000 0.746 604 E HN 0.344 nan 8.360 nan 0.000 0.452 605 V N 1.605 121.332 119.914 -0.312 0.000 2.343 605 V HA -0.256 3.870 4.120 0.010 0.000 0.247 605 V C 2.536 178.557 176.094 -0.123 0.000 1.051 605 V CA 2.118 64.100 62.300 -0.530 0.000 1.036 605 V CB -0.555 30.817 31.823 -0.752 0.000 0.654 605 V HN 0.279 nan 8.190 nan 0.000 0.451 606 K N 0.461 120.809 120.400 -0.087 0.000 2.032 606 K HA -0.200 4.126 4.320 0.010 0.000 0.209 606 K C 2.194 178.818 176.600 0.041 0.000 1.048 606 K CA 1.693 57.967 56.287 -0.023 0.000 0.927 606 K CB -0.357 32.116 32.500 -0.044 0.000 0.712 606 K HN 0.413 nan 8.250 nan 0.000 0.441 607 A N 0.457 123.310 122.820 0.057 0.000 1.902 607 A HA -0.196 4.130 4.320 0.010 0.000 0.217 607 A C 1.941 179.615 177.584 0.151 0.000 1.181 607 A CA 1.459 53.546 52.037 0.083 0.000 0.623 607 A CB -1.093 17.956 19.000 0.082 0.000 0.818 607 A HN 0.730 nan 8.150 nan 0.000 0.443 608 W N 0.582 121.888 121.300 0.012 0.000 2.355 608 W HA -0.151 4.515 4.660 0.011 0.000 0.309 608 W C 1.726 178.267 176.519 0.037 0.000 1.206 608 W CA 1.905 59.288 57.345 0.063 0.000 1.284 608 W CB -0.245 29.327 29.460 0.187 0.000 1.145 608 W HN 0.252 nan 8.180 nan 0.000 0.502 609 L N 0.328 121.765 121.223 0.356 0.000 2.265 609 L HA -0.179 4.167 4.340 0.010 0.000 0.215 609 L C 1.936 178.836 176.870 0.051 0.000 1.117 609 L CA 1.400 56.361 54.840 0.202 0.000 0.782 609 L CB -0.664 41.505 42.059 0.183 0.000 0.914 609 L HN 0.038 nan 8.230 nan 0.000 0.441 610 E N -0.695 119.515 120.200 0.018 0.000 2.481 610 E HA -0.033 4.323 4.350 0.010 0.000 0.195 610 E C 0.822 177.380 176.600 -0.070 0.000 1.047 610 E CA 0.238 56.620 56.400 -0.031 0.000 0.867 610 E CB 0.175 29.863 29.700 -0.020 0.000 0.858 610 E HN 0.475 nan 8.360 nan 0.000 0.513 611 T N -1.654 112.833 114.554 -0.110 0.000 2.882 611 T HA 0.096 4.452 4.350 0.010 0.000 0.287 611 T C 1.504 176.123 174.700 -0.136 0.000 1.014 611 T CA -0.164 61.850 62.100 -0.143 0.000 1.049 611 T CB 1.741 70.479 68.868 -0.218 0.000 1.001 611 T HN -0.005 nan 8.240 nan 0.000 0.525 612 S N 1.061 116.699 115.700 -0.102 0.000 2.368 612 S HA -0.169 4.307 4.470 0.010 0.000 0.224 612 S C 1.757 176.317 174.600 -0.067 0.000 1.029 612 S CA 0.891 59.063 58.200 -0.046 0.000 0.988 612 S CB -0.573 62.603 63.200 -0.039 0.000 0.838 612 S HN 0.872 nan 8.310 nan 0.000 0.462 613 E N 2.089 122.190 120.200 -0.164 0.000 2.106 613 E HA -0.026 4.330 4.350 0.010 0.000 0.192 613 E C 2.231 178.572 176.600 -0.432 0.000 0.984 613 E CA 1.267 57.533 56.400 -0.225 0.000 0.806 613 E CB -1.401 28.178 29.700 -0.200 0.000 0.750 613 E HN 0.590 nan 8.360 nan 0.000 0.458 614 G N 0.975 109.330 108.800 -0.741 0.000 2.421 614 G HA2 -0.277 3.689 3.960 0.010 0.000 0.216 614 G HA3 -0.277 3.689 3.960 0.010 0.000 0.216 614 G C 1.421 175.966 174.900 -0.591 0.000 1.171 614 G CA 0.797 45.066 45.100 -1.385 0.000 0.775 614 G HN 0.285 nan 8.290 nan 0.000 0.543 615 F N 2.565 122.288 119.950 -0.379 0.000 2.095 615 F HA -0.002 4.530 4.527 0.009 0.000 0.298 615 F C 2.819 178.552 175.800 -0.112 0.000 1.104 615 F CA 1.371 59.266 58.000 -0.175 0.000 1.232 615 F CB -0.438 38.479 39.000 -0.139 0.000 0.987 615 F HN 0.237 nan 8.300 nan 0.000 0.475 616 A N -0.041 122.690 122.820 -0.148 0.000 1.892 616 A HA -0.196 4.130 4.320 0.010 0.000 0.218 616 A C 2.328 179.808 177.584 -0.172 0.000 1.188 616 A CA 2.332 54.272 52.037 -0.161 0.000 0.631 616 A CB -1.483 17.484 19.000 -0.055 0.000 0.822 616 A HN 0.295 nan 8.150 nan 0.000 0.447 617 V N 0.418 120.243 119.914 -0.148 0.000 2.343 617 V HA -0.238 3.888 4.120 0.010 0.000 0.247 617 V C 2.418 178.524 176.094 0.021 0.000 1.051 617 V CA 1.736 64.019 62.300 -0.028 0.000 1.036 617 V CB -0.663 31.154 31.823 -0.010 0.000 0.654 617 V HN 0.518 nan 8.190 nan 0.000 0.451 618 I N 0.151 120.701 120.570 -0.033 0.000 2.252 618 I HA -0.187 3.989 4.170 0.010 0.000 0.245 618 I C 2.406 178.515 176.117 -0.014 0.000 1.102 618 I CA 1.635 62.971 61.300 0.061 0.000 1.385 618 I CB -1.172 36.885 38.000 0.094 0.000 1.064 618 I HN 0.369 nan 8.210 nan 0.000 0.414 619 K N 1.131 121.342 120.400 -0.316 0.000 2.057 619 K HA -0.243 4.083 4.320 0.010 0.000 0.207 619 K C 2.118 178.704 176.600 -0.023 0.000 1.049 619 K CA 1.722 57.840 56.287 -0.280 0.000 0.931 619 K CB -0.064 32.096 32.500 -0.565 0.000 0.714 619 K HN 0.290 nan 8.250 nan 0.000 0.440 620 E N -0.070 120.113 120.200 -0.029 0.000 2.058 620 E HA -0.234 4.122 4.350 0.010 0.000 0.194 620 E C 1.792 178.435 176.600 0.071 0.000 0.997 620 E CA 1.285 57.702 56.400 0.029 0.000 0.801 620 E CB -0.194 29.522 29.700 0.026 0.000 0.746 620 E HN 0.435 nan 8.360 nan 0.000 0.450 621 A N 0.469 123.346 122.820 0.096 0.000 1.902 621 A HA -0.168 4.158 4.320 0.010 0.000 0.217 621 A C 2.041 179.685 177.584 0.099 0.000 1.181 621 A CA 1.331 53.428 52.037 0.100 0.000 0.623 621 A CB -0.932 18.148 19.000 0.133 0.000 0.818 621 A HN 0.516 nan 8.150 nan 0.000 0.443 622 F N 1.062 121.019 119.950 0.011 0.000 2.075 622 F HA -0.194 4.339 4.527 0.010 0.000 0.297 622 F C 1.670 177.471 175.800 0.001 0.000 1.113 622 F CA 2.139 60.140 58.000 0.002 0.000 1.218 622 F CB -0.085 38.941 39.000 0.043 0.000 0.984 622 F HN 0.227 nan 8.300 nan 0.000 0.472 623 D N -0.393 120.191 120.400 0.308 0.000 2.310 623 D HA -0.132 4.514 4.640 0.010 0.000 0.212 623 D C 2.407 178.743 176.300 0.060 0.000 0.965 623 D CA 1.268 55.385 54.000 0.196 0.000 0.879 623 D CB -0.478 40.412 40.800 0.150 0.000 0.921 623 D HN 0.370 nan 8.370 nan 0.000 0.510 624 S N -0.450 115.267 115.700 0.027 0.000 2.515 624 S HA -0.115 4.361 4.470 0.010 0.000 0.231 624 S C 1.865 176.443 174.600 -0.036 0.000 0.987 624 S CA 1.312 59.509 58.200 -0.004 0.000 0.936 624 S CB -0.572 62.630 63.200 0.002 0.000 0.766 624 S HN 0.310 nan 8.310 nan 0.000 0.528 625 T N -1.535 112.973 114.554 -0.077 0.000 3.100 625 T HA 0.310 4.666 4.350 0.010 0.000 0.253 625 T C 0.542 175.202 174.700 -0.067 0.000 1.118 625 T CA 0.346 62.387 62.100 -0.099 0.000 1.058 625 T CB -0.160 68.596 68.868 -0.187 0.000 0.953 625 T HN 0.410 nan 8.240 nan 0.000 0.515 626 S N -0.507 115.170 115.700 -0.040 0.000 2.565 626 S HA 0.458 4.934 4.470 0.010 0.000 0.269 626 S C 0.345 174.928 174.600 -0.028 0.000 1.153 626 S CA -0.909 57.292 58.200 0.001 0.000 0.835 626 S CB 1.814 65.044 63.200 0.051 0.000 1.122 626 S HN 0.239 nan 8.310 nan 0.000 0.462 627 R N 0.641 121.094 120.500 -0.078 0.000 2.153 627 R HA 0.142 4.488 4.340 0.010 0.000 0.218 627 R C 0.433 176.404 176.300 -0.548 0.000 1.072 627 R CA 1.555 57.441 56.100 -0.357 0.000 0.990 627 R CB -0.207 29.771 30.300 -0.537 0.000 0.889 627 R HN 0.695 nan 8.270 nan 0.000 0.452 628 F N -0.272 119.697 119.950 0.031 0.000 2.712 628 F HA 0.414 4.945 4.527 0.007 0.000 0.297 628 F C 0.797 176.642 175.800 0.075 0.000 1.114 628 F CA -0.305 57.722 58.000 0.045 0.000 1.305 628 F CB 0.159 39.179 39.000 0.034 0.000 1.086 628 F HN -0.088 nan 8.300 nan 0.000 0.599 629 A N 2.139 125.109 122.820 0.250 0.000 2.444 629 A HA 0.523 4.848 4.320 0.010 0.000 0.273 629 A C -0.023 177.740 177.584 0.298 0.000 1.136 629 A CA -0.168 52.033 52.037 0.273 0.000 0.799 629 A CB -0.121 19.019 19.000 0.234 0.000 1.081 629 A HN 0.083 nan 8.150 nan 0.000 0.509 630 R N 2.743 123.404 120.500 0.269 0.000 2.435 630 R HA 0.274 4.620 4.340 0.010 0.000 0.308 630 R C -1.183 175.179 176.300 0.104 0.000 0.975 630 R CA -1.019 55.197 56.100 0.194 0.000 0.867 630 R CB 0.993 31.369 30.300 0.127 0.000 1.171 630 R HN 0.652 nan 8.270 nan 0.000 0.470 631 L N 3.525 124.743 121.223 -0.010 0.000 2.562 631 L HA -0.001 4.344 4.340 0.010 0.000 0.271 631 L C 0.997 177.902 176.870 0.057 0.000 1.167 631 L CA 1.001 55.712 54.840 -0.216 0.000 0.917 631 L CB 0.550 42.333 42.059 -0.459 0.000 1.187 631 L HN 0.554 nan 8.230 nan 0.000 0.482 632 Q N 4.345 124.183 119.800 0.064 0.000 2.226 632 Q HA 0.137 4.483 4.340 0.010 0.000 0.199 632 Q C -0.319 175.740 176.000 0.097 0.000 0.945 632 Q CA 0.904 56.766 55.803 0.099 0.000 0.861 632 Q CB 0.256 29.015 28.738 0.034 0.000 0.953 632 Q HN 0.723 nan 8.270 nan 0.000 0.490 633 K N -1.168 119.282 120.400 0.084 0.000 2.658 633 K HA 0.542 4.868 4.320 0.010 0.000 0.293 633 K C -1.811 174.814 176.600 0.042 0.000 1.026 633 K CA -0.901 55.372 56.287 -0.024 0.000 0.871 633 K CB 0.974 33.408 32.500 -0.110 0.000 1.524 633 K HN -0.194 nan 8.250 nan 0.000 0.400 634 L N 1.432 122.645 121.223 -0.016 0.000 2.385 634 L HA 0.402 4.748 4.340 0.010 0.000 0.273 634 L C -1.162 175.729 176.870 0.035 0.000 0.990 634 L CA -0.294 54.525 54.840 -0.036 0.000 0.821 634 L CB 1.625 43.657 42.059 -0.045 0.000 1.279 634 L HN 0.783 nan 8.230 nan 0.000 0.412 635 H N 2.216 121.272 119.070 -0.024 0.000 2.638 635 H HA 0.511 5.074 4.556 0.011 0.000 0.317 635 H C -1.046 174.363 175.328 0.135 0.000 1.006 635 H CA -0.387 55.687 56.048 0.045 0.000 1.222 635 H CB 1.295 31.087 29.762 0.051 0.000 1.419 635 H HN 0.682 nan 8.280 nan 0.000 0.489 636 T N 2.022 116.441 114.554 -0.224 0.000 2.794 636 T HA 0.385 4.741 4.350 0.010 0.000 0.280 636 T C -0.176 174.359 174.700 -0.276 0.000 0.987 636 T CA -0.935 61.053 62.100 -0.187 0.000 0.993 636 T CB 1.712 70.515 68.868 -0.108 0.000 0.939 636 T HN 0.418 nan 8.240 nan 0.000 0.449 637 S N 3.027 118.576 115.700 -0.251 0.000 2.538 637 S HA 0.684 5.160 4.470 0.010 0.000 0.288 637 S C -0.834 173.699 174.600 -0.112 0.000 1.108 637 S CA -0.917 57.149 58.200 -0.224 0.000 0.971 637 S CB 0.680 63.679 63.200 -0.336 0.000 1.041 637 S HN 0.764 nan 8.310 nan 0.000 0.483 638 I N 3.258 123.793 120.570 -0.058 0.000 2.525 638 I HA 0.681 4.857 4.170 0.010 0.000 0.301 638 I C -0.019 176.114 176.117 0.025 0.000 0.992 638 I CA -0.616 60.679 61.300 -0.009 0.000 1.162 638 I CB 1.914 39.896 38.000 -0.031 0.000 1.332 638 I HN 0.829 nan 8.210 nan 0.000 0.458 639 A N 4.955 127.819 122.820 0.073 0.000 2.943 639 A HA 0.659 4.985 4.320 0.010 0.000 0.327 639 A C 0.309 177.920 177.584 0.046 0.000 1.141 639 A CA 0.122 52.203 52.037 0.073 0.000 0.773 639 A CB 0.171 19.262 19.000 0.153 0.000 1.143 639 A HN 1.088 nan 8.150 nan 0.000 0.463 640 G N 2.710 111.520 108.800 0.016 0.000 2.561 640 G HA2 -0.381 3.585 3.960 0.010 0.000 0.289 640 G HA3 -0.381 3.585 3.960 0.010 0.000 0.289 640 G C 1.129 176.022 174.900 -0.012 0.000 1.169 640 G CA 0.830 45.933 45.100 0.004 0.000 0.980 640 G HN 1.586 nan 8.290 nan 0.000 0.550 641 R N 1.330 121.820 120.500 -0.017 0.000 2.323 641 R HA 0.140 4.486 4.340 0.010 0.000 0.198 641 R C 0.329 176.591 176.300 -0.064 0.000 0.988 641 R CA 0.773 56.851 56.100 -0.038 0.000 1.041 641 R CB -0.288 29.993 30.300 -0.031 0.000 0.926 641 R HN 0.372 nan 8.270 nan 0.000 0.476 642 N N 1.246 119.911 118.700 -0.058 0.000 2.524 642 N HA 0.258 5.004 4.740 0.010 0.000 0.283 642 N C -1.300 174.105 175.510 -0.175 0.000 1.142 642 N CA -0.489 52.478 53.050 -0.139 0.000 0.984 642 N CB 1.522 39.953 38.487 -0.093 0.000 1.155 642 N HN 0.119 nan 8.380 nan 0.000 0.467 643 L N 2.201 123.226 121.223 -0.329 0.000 2.438 643 L HA 0.463 4.809 4.340 0.010 0.000 0.270 643 L C -1.928 174.672 176.870 -0.450 0.000 0.972 643 L CA -0.651 54.031 54.840 -0.265 0.000 0.831 643 L CB 0.866 42.814 42.059 -0.185 0.000 1.273 643 L HN 0.431 nan 8.230 nan 0.000 0.405 644 Y N 5.709 125.862 120.300 -0.246 0.000 2.331 644 Y HA 0.637 5.192 4.550 0.009 0.000 0.338 644 Y C -0.152 175.623 175.900 -0.209 0.000 0.976 644 Y CA -0.508 57.408 58.100 -0.306 0.000 1.137 644 Y CB 1.481 39.472 38.460 -0.782 0.000 1.172 644 Y HN 0.414 nan 8.280 nan 0.000 0.478 645 I N 4.262 124.898 120.570 0.110 0.000 2.382 645 I HA 0.378 4.553 4.170 0.010 0.000 0.285 645 I C -0.168 176.098 176.117 0.249 0.000 1.007 645 I CA -0.745 60.604 61.300 0.082 0.000 1.142 645 I CB 1.380 39.355 38.000 -0.041 0.000 1.289 645 I HN 0.461 nan 8.210 nan 0.000 0.453 646 R N 6.339 127.005 120.500 0.276 0.000 2.205 646 R HA 0.388 4.734 4.340 0.010 0.000 0.342 646 R C -1.244 175.124 176.300 0.113 0.000 1.058 646 R CA -0.477 55.794 56.100 0.284 0.000 0.904 646 R CB 0.375 30.805 30.300 0.216 0.000 1.089 646 R HN 0.333 nan 8.270 nan 0.000 0.471 647 F N 2.639 122.681 119.950 0.153 0.000 2.420 647 F HA 0.191 4.723 4.527 0.009 0.000 0.352 647 F C 0.646 176.460 175.800 0.023 0.000 1.108 647 F CA 0.086 58.125 58.000 0.064 0.000 1.162 647 F CB 1.339 40.408 39.000 0.115 0.000 1.118 647 F HN 0.382 nan 8.300 nan 0.000 0.510 648 Q N 2.793 122.652 119.800 0.099 0.000 2.325 648 Q HA 0.569 4.915 4.340 0.010 0.000 0.270 648 Q C -1.178 174.823 176.000 0.000 0.000 1.020 648 Q CA -0.466 55.375 55.803 0.064 0.000 0.785 648 Q CB 1.833 30.595 28.738 0.039 0.000 1.259 648 Q HN 0.696 nan 8.270 nan 0.000 0.452 649 S N 2.932 118.659 115.700 0.045 0.000 2.564 649 S HA 0.590 5.066 4.470 0.010 0.000 0.274 649 S C -1.021 173.648 174.600 0.115 0.000 1.124 649 S CA -0.815 57.419 58.200 0.056 0.000 0.869 649 S CB 1.185 64.450 63.200 0.109 0.000 1.105 649 S HN 0.639 nan 8.310 nan 0.000 0.472 650 R N 1.334 121.903 120.500 0.115 0.000 2.726 650 R HA 0.393 4.739 4.340 0.010 0.000 0.272 650 R C 0.541 176.933 176.300 0.154 0.000 1.097 650 R CA 0.291 56.460 56.100 0.114 0.000 1.198 650 R CB 0.546 30.912 30.300 0.109 0.000 1.114 650 R HN 0.881 nan 8.270 nan 0.000 0.550 651 S N -1.866 113.912 115.700 0.130 0.000 3.022 651 S HA 0.224 4.700 4.470 0.010 0.000 0.247 651 S C 0.738 175.382 174.600 0.073 0.000 0.845 651 S CA 0.074 58.353 58.200 0.132 0.000 1.104 651 S CB 0.033 63.288 63.200 0.091 0.000 1.228 651 S HN 1.019 nan 8.310 nan 0.000 0.532 652 G N 3.047 111.914 108.800 0.112 0.000 2.611 652 G HA2 -0.329 3.637 3.960 0.010 0.000 0.301 652 G HA3 -0.329 3.637 3.960 0.010 0.000 0.301 652 G C 0.105 174.962 174.900 -0.072 0.000 1.233 652 G CA 0.805 45.915 45.100 0.018 0.000 0.993 652 G HN 0.479 nan 8.290 nan 0.000 0.553 653 D N 1.962 122.253 120.400 -0.181 0.000 2.339 653 D HA 0.408 5.054 4.640 0.010 0.000 0.217 653 D C 1.299 177.518 176.300 -0.135 0.000 1.050 653 D CA 0.844 54.762 54.000 -0.136 0.000 0.856 653 D CB 0.166 40.880 40.800 -0.143 0.000 0.922 653 D HN 0.742 nan 8.370 nan 0.000 0.518 654 A N 1.052 123.785 122.820 -0.146 0.000 2.302 654 A HA 0.234 4.560 4.320 0.010 0.000 0.285 654 A C 1.304 178.851 177.584 -0.061 0.000 1.105 654 A CA -0.438 51.534 52.037 -0.108 0.000 0.816 654 A CB 1.105 20.040 19.000 -0.107 0.000 1.067 654 A HN 0.003 nan 8.150 nan 0.000 0.489 655 M N 1.506 121.071 119.600 -0.058 0.000 2.213 655 M HA -0.039 4.447 4.480 0.010 0.000 0.263 655 M C 1.328 177.628 176.300 0.000 0.000 1.062 655 M CA 2.631 57.909 55.300 -0.036 0.000 1.105 655 M CB -0.812 31.759 32.600 -0.049 0.000 1.385 655 M HN 1.713 nan 8.290 nan 0.000 0.417 656 G N 0.026 108.827 108.800 0.001 0.000 2.175 656 G HA2 -0.337 3.629 3.960 0.010 0.000 0.244 656 G HA3 -0.337 3.629 3.960 0.010 0.000 0.244 656 G C 0.705 175.632 174.900 0.045 0.000 0.982 656 G CA 0.822 45.941 45.100 0.032 0.000 0.641 656 G HN 0.483 nan 8.290 nan 0.000 0.527 657 M N 1.044 120.664 119.600 0.034 0.000 2.065 657 M HA -0.003 4.483 4.480 0.010 0.000 0.259 657 M C 2.271 178.587 176.300 0.026 0.000 1.069 657 M CA 2.744 58.068 55.300 0.040 0.000 1.110 657 M CB -0.427 32.194 32.600 0.035 0.000 1.328 657 M HN 0.285 nan 8.290 nan 0.000 0.405 658 N N -0.331 118.375 118.700 0.009 0.000 2.142 658 N HA -0.170 4.576 4.740 0.010 0.000 0.186 658 N C 1.780 177.278 175.510 -0.021 0.000 1.023 658 N CA 1.768 54.813 53.050 -0.007 0.000 0.852 658 N CB -0.546 37.935 38.487 -0.009 0.000 0.998 658 N HN 0.516 nan 8.380 nan 0.000 0.424 659 M N 0.333 119.929 119.600 -0.007 0.000 2.065 659 M HA -0.147 4.339 4.480 0.010 0.000 0.259 659 M C 1.335 177.599 176.300 -0.060 0.000 1.069 659 M CA 1.461 56.751 55.300 -0.018 0.000 1.110 659 M CB 0.043 32.664 32.600 0.035 0.000 1.328 659 M HN -0.051 nan 8.290 nan 0.000 0.405 660 I N 0.169 120.755 120.570 0.027 0.000 2.286 660 I HA -0.199 3.977 4.170 0.010 0.000 0.248 660 I C 2.462 178.557 176.117 -0.037 0.000 1.115 660 I CA 1.226 62.588 61.300 0.104 0.000 1.392 660 I CB -1.686 36.447 38.000 0.221 0.000 1.065 660 I HN 0.300 nan 8.210 nan 0.000 0.418 661 S N 0.337 116.014 115.700 -0.038 0.000 2.368 661 S HA -0.191 4.285 4.470 0.010 0.000 0.224 661 S C 2.030 176.539 174.600 -0.152 0.000 1.029 661 S CA 1.168 59.328 58.200 -0.066 0.000 0.988 661 S CB -0.143 63.042 63.200 -0.026 0.000 0.838 661 S HN 0.404 nan 8.310 nan 0.000 0.462 662 K N 0.837 121.137 120.400 -0.168 0.000 2.057 662 K HA -0.084 4.242 4.320 0.010 0.000 0.207 662 K C 2.235 178.630 176.600 -0.342 0.000 1.049 662 K CA 1.248 57.417 56.287 -0.197 0.000 0.931 662 K CB -0.503 31.907 32.500 -0.149 0.000 0.714 662 K HN 0.388 nan 8.250 nan 0.000 0.440 663 G N -0.209 108.235 108.800 -0.593 0.000 2.402 663 G HA2 -0.206 3.759 3.960 0.010 0.000 0.216 663 G HA3 -0.206 3.759 3.960 0.010 0.000 0.216 663 G C 1.397 175.746 174.900 -0.919 0.000 1.162 663 G CA 1.256 45.665 45.100 -1.152 0.000 0.777 663 G HN 0.301 nan 8.290 nan 0.000 0.539 664 T N 0.358 114.531 114.554 -0.634 0.000 2.708 664 T HA -0.102 4.254 4.350 0.010 0.000 0.266 664 T C 2.090 176.578 174.700 -0.354 0.000 1.037 664 T CA 1.513 63.275 62.100 -0.564 0.000 1.146 664 T CB -0.182 68.427 68.868 -0.432 0.000 0.865 664 T HN 0.518 nan 8.240 nan 0.000 0.435 665 E N 0.920 120.974 120.200 -0.242 0.000 2.058 665 E HA -0.195 4.161 4.350 0.010 0.000 0.194 665 E C 2.179 178.715 176.600 -0.106 0.000 0.997 665 E CA 1.179 57.495 56.400 -0.139 0.000 0.801 665 E CB 0.032 29.662 29.700 -0.116 0.000 0.746 665 E HN 0.391 nan 8.360 nan 0.000 0.450 666 K N -0.260 120.059 120.400 -0.136 0.000 2.097 666 K HA -0.069 4.256 4.320 0.010 0.000 0.205 666 K C 2.153 178.755 176.600 0.003 0.000 1.050 666 K CA 0.834 57.079 56.287 -0.070 0.000 0.938 666 K CB -0.066 32.379 32.500 -0.092 0.000 0.718 666 K HN 0.117 nan 8.250 nan 0.000 0.442 667 A N 1.561 124.384 122.820 0.006 0.000 1.933 667 A HA -0.112 4.214 4.320 0.010 0.000 0.218 667 A C 2.116 179.824 177.584 0.208 0.000 1.175 667 A CA 1.168 53.303 52.037 0.164 0.000 0.628 667 A CB -0.549 18.636 19.000 0.308 0.000 0.814 667 A HN 0.144 nan 8.150 nan 0.000 0.444 668 L N -0.665 120.635 121.223 0.128 0.000 2.093 668 L HA -0.122 4.224 4.340 0.010 0.000 0.208 668 L C 2.794 179.757 176.870 0.155 0.000 1.085 668 L CA 1.245 56.187 54.840 0.170 0.000 0.755 668 L CB -0.408 41.715 42.059 0.106 0.000 0.904 668 L HN 0.304 nan 8.230 nan 0.000 0.435 669 S N -0.194 115.562 115.700 0.095 0.000 2.368 669 S HA -0.207 4.269 4.470 0.010 0.000 0.225 669 S C 1.965 176.661 174.600 0.159 0.000 1.030 669 S CA 1.375 59.627 58.200 0.086 0.000 0.999 669 S CB -0.117 63.100 63.200 0.029 0.000 0.844 669 S HN 0.207 nan 8.310 nan 0.000 0.459 670 K N 1.435 121.941 120.400 0.176 0.000 2.057 670 K HA 0.028 4.354 4.320 0.010 0.000 0.207 670 K C 1.900 178.695 176.600 0.324 0.000 1.049 670 K CA 0.826 57.256 56.287 0.238 0.000 0.931 670 K CB -0.696 31.953 32.500 0.248 0.000 0.714 670 K HN 0.219 nan 8.250 nan 0.000 0.440 671 L N 0.773 122.179 121.223 0.305 0.000 2.079 671 L HA -0.195 4.151 4.340 0.010 0.000 0.210 671 L C 2.287 179.319 176.870 0.271 0.000 1.081 671 L CA 1.988 56.999 54.840 0.286 0.000 0.752 671 L CB -0.789 41.428 42.059 0.263 0.000 0.896 671 L HN 0.478 nan 8.230 nan 0.000 0.433 672 H N -0.210 118.949 119.070 0.150 0.000 2.422 672 H HA -0.165 4.397 4.556 0.010 0.000 0.298 672 H C 1.896 177.246 175.328 0.036 0.000 1.098 672 H CA 1.922 58.027 56.048 0.095 0.000 1.315 672 H CB 0.310 30.107 29.762 0.059 0.000 1.382 672 H HN 0.560 nan 8.280 nan 0.000 0.523 673 E N -0.475 119.782 120.200 0.096 0.000 2.110 673 E HA -0.190 4.166 4.350 0.010 0.000 0.193 673 E C 1.762 178.179 176.600 -0.306 0.000 0.988 673 E CA 1.134 57.482 56.400 -0.088 0.000 0.804 673 E CB -0.062 29.585 29.700 -0.089 0.000 0.745 673 E HN 0.575 nan 8.360 nan 0.000 0.458 674 Y N -1.161 118.954 120.300 -0.308 0.000 2.420 674 Y HA 0.022 4.579 4.550 0.011 0.000 0.292 674 Y C 0.509 175.752 175.900 -1.094 0.000 1.119 674 Y CA 0.506 58.192 58.100 -0.690 0.000 1.229 674 Y CB 0.467 38.362 38.460 -0.943 0.000 1.026 674 Y HN -0.095 nan 8.280 nan 0.000 0.554 675 F N 0.707 120.526 119.950 -0.217 0.000 2.660 675 F HA 0.343 4.876 4.527 0.010 0.000 0.352 675 F C -1.945 173.629 175.800 -0.375 0.000 1.257 675 F CA -2.425 55.422 58.000 -0.256 0.000 1.200 675 F CB 1.048 39.905 39.000 -0.239 0.000 1.473 675 F HN -0.171 nan 8.300 nan 0.000 0.561 676 P HA -0.150 nan 4.420 nan 0.000 0.225 676 P C 0.632 177.745 177.300 -0.311 0.000 1.148 676 P CA 1.264 63.993 63.100 -0.619 0.000 0.779 676 P CB 0.353 31.846 31.700 -0.345 0.000 0.780 677 E N -0.804 119.326 120.200 -0.117 0.000 2.358 677 E HA 0.021 4.377 4.350 0.010 0.000 0.195 677 E C 1.290 177.897 176.600 0.012 0.000 1.010 677 E CA 0.072 56.458 56.400 -0.022 0.000 0.856 677 E CB -0.617 29.084 29.700 0.002 0.000 0.795 677 E HN 0.317 nan 8.360 nan 0.000 0.504 678 M N 1.719 121.329 119.600 0.017 0.000 2.219 678 M HA 0.000 4.486 4.480 0.010 0.000 0.353 678 M C -0.394 175.992 176.300 0.143 0.000 1.304 678 M CA 0.238 55.574 55.300 0.061 0.000 1.115 678 M CB 0.586 33.227 32.600 0.068 0.000 1.664 678 M HN -0.049 nan 8.290 nan 0.000 0.459 679 Q N 5.725 125.567 119.800 0.070 0.000 2.333 679 Q HA 0.444 4.790 4.340 0.010 0.000 0.265 679 Q C -1.567 174.448 176.000 0.026 0.000 0.989 679 Q CA -0.596 55.242 55.803 0.058 0.000 0.842 679 Q CB 1.193 29.946 28.738 0.025 0.000 1.262 679 Q HN 0.818 nan 8.270 nan 0.000 0.451 680 I N 5.192 125.778 120.570 0.026 0.000 2.379 680 I HA -0.021 4.155 4.170 0.010 0.000 0.290 680 I C 0.627 176.739 176.117 -0.008 0.000 1.063 680 I CA -0.263 61.042 61.300 0.008 0.000 1.351 680 I CB 0.970 38.975 38.000 0.009 0.000 1.410 680 I HN 0.717 nan 8.210 nan 0.000 0.505 681 L N 7.043 128.254 121.223 -0.021 0.000 2.168 681 L HA 0.410 4.756 4.340 0.010 0.000 0.203 681 L C 0.688 177.558 176.870 -0.000 0.000 1.078 681 L CA 0.954 55.784 54.840 -0.016 0.000 0.780 681 L CB -0.042 41.998 42.059 -0.032 0.000 0.939 681 L HN 0.726 nan 8.230 nan 0.000 0.451 682 A N -2.423 120.400 122.820 0.006 0.000 2.555 682 A HA 0.409 4.735 4.320 0.010 0.000 0.297 682 A C 0.280 177.888 177.584 0.041 0.000 1.060 682 A CA 0.093 52.145 52.037 0.026 0.000 0.710 682 A CB 0.455 19.480 19.000 0.041 0.000 1.282 682 A HN -0.172 nan 8.150 nan 0.000 0.399 683 V N 1.351 121.286 119.914 0.036 0.000 2.594 683 V HA 0.014 4.140 4.120 0.010 0.000 0.253 683 V C 1.035 177.177 176.094 0.081 0.000 1.069 683 V CA 2.683 65.008 62.300 0.041 0.000 1.082 683 V CB 0.178 32.007 31.823 0.008 0.000 0.680 683 V HN 1.189 nan 8.190 nan 0.000 0.469 684 S N -0.638 115.115 115.700 0.088 0.000 2.596 684 S HA 0.612 5.088 4.470 0.010 0.000 0.318 684 S C 0.487 175.174 174.600 0.145 0.000 1.097 684 S CA -0.028 58.248 58.200 0.126 0.000 1.080 684 S CB 1.291 64.554 63.200 0.105 0.000 0.991 684 S HN 0.446 nan 8.310 nan 0.000 0.471 685 G N 3.052 111.978 108.800 0.211 0.000 3.605 685 G HA2 0.210 4.176 3.960 0.010 0.000 0.277 685 G HA3 0.210 4.176 3.960 0.010 0.000 0.277 685 G C 0.400 175.485 174.900 0.308 0.000 1.093 685 G CA -0.564 44.695 45.100 0.265 0.000 0.821 685 G HN 0.806 nan 8.290 nan 0.000 0.532 686 N N -1.566 117.274 118.700 0.234 0.000 2.800 686 N HA -0.228 4.518 4.740 0.010 0.000 0.250 686 N C 0.322 175.978 175.510 0.243 0.000 1.078 686 N CA 0.770 53.935 53.050 0.192 0.000 0.804 686 N CB -1.601 36.970 38.487 0.139 0.000 1.135 686 N HN 0.513 nan 8.380 nan 0.000 0.565 687 Y N -0.127 120.265 120.300 0.154 0.000 2.468 687 Y HA 0.237 4.794 4.550 0.012 0.000 0.268 687 Y C 1.692 177.680 175.900 0.146 0.000 1.177 687 Y CA -0.059 58.122 58.100 0.134 0.000 1.265 687 Y CB -0.071 38.515 38.460 0.210 0.000 1.103 687 Y HN 0.365 nan 8.280 nan 0.000 0.522 688 C N -1.000 118.389 119.300 0.149 0.000 2.496 688 C HA -0.031 4.435 4.460 0.010 0.000 0.281 688 C C 1.148 176.146 174.990 0.014 0.000 1.250 688 C CA 0.931 60.005 59.018 0.094 0.000 1.717 688 C CB -1.167 26.647 27.740 0.124 0.000 2.082 688 C HN 0.329 nan 8.230 nan 0.000 0.472 689 T N 0.921 115.487 114.554 0.020 0.000 2.797 689 T HA 0.388 4.744 4.350 0.010 0.000 0.279 689 T C -1.087 173.651 174.700 0.063 0.000 0.991 689 T CA 0.093 62.225 62.100 0.054 0.000 0.979 689 T CB 1.375 70.269 68.868 0.043 0.000 0.943 689 T HN 0.306 nan 8.240 nan 0.000 0.444 690 D N 2.195 122.639 120.400 0.073 0.000 2.274 690 D HA 0.309 4.955 4.640 0.010 0.000 0.239 690 D C 0.135 176.471 176.300 0.060 0.000 1.104 690 D CA -0.390 53.651 54.000 0.068 0.000 0.840 690 D CB 0.445 41.288 40.800 0.071 0.000 1.100 690 D HN 0.490 nan 8.370 nan 0.000 0.477 691 K N 0.782 121.215 120.400 0.056 0.000 3.209 691 K HA -0.241 4.085 4.320 0.010 0.000 0.289 691 K C -0.593 176.029 176.600 0.038 0.000 1.191 691 K CA 0.793 57.109 56.287 0.047 0.000 0.851 691 K CB -0.889 31.639 32.500 0.047 0.000 1.242 691 K HN 0.320 nan 8.250 nan 0.000 0.480 692 K N 0.104 120.526 120.400 0.038 0.000 2.469 692 K HA 0.362 4.688 4.320 0.010 0.000 0.254 692 K C -2.679 173.937 176.600 0.026 0.000 0.939 692 K CA -2.068 54.237 56.287 0.029 0.000 0.812 692 K CB 1.563 34.084 32.500 0.035 0.000 1.301 692 K HN -0.226 nan 8.250 nan 0.000 0.433 693 P HA 0.251 nan 4.420 nan 0.000 0.268 693 P C -1.368 175.941 177.300 0.017 0.000 1.205 693 P CA -0.380 62.723 63.100 0.005 0.000 0.771 693 P CB 1.044 32.733 31.700 -0.019 0.000 0.858 694 A N 1.909 124.747 122.820 0.029 0.000 2.512 694 A HA 0.536 4.862 4.320 0.010 0.000 0.294 694 A C 0.808 178.434 177.584 0.070 0.000 1.054 694 A CA -0.094 51.966 52.037 0.039 0.000 0.756 694 A CB 0.953 19.974 19.000 0.036 0.000 1.293 694 A HN 0.401 nan 8.150 nan 0.000 0.395 695 A N 1.926 124.790 122.820 0.073 0.000 2.019 695 A HA -0.062 4.263 4.320 0.010 0.000 0.219 695 A C 1.755 179.424 177.584 0.142 0.000 1.164 695 A CA 1.816 53.932 52.037 0.133 0.000 0.644 695 A CB -0.555 18.511 19.000 0.109 0.000 0.805 695 A HN 1.293 nan 8.150 nan 0.000 0.449 696 I N -0.258 120.347 120.570 0.059 0.000 2.361 696 I HA -0.267 3.909 4.170 0.010 0.000 0.251 696 I C 1.815 177.932 176.117 0.000 0.000 1.133 696 I CA 1.509 62.802 61.300 -0.011 0.000 1.413 696 I CB -0.142 37.777 38.000 -0.136 0.000 1.073 696 I HN 0.288 nan 8.210 nan 0.000 0.424 697 N N 0.371 119.103 118.700 0.053 0.000 2.171 697 N HA -0.230 4.516 4.740 0.010 0.000 0.184 697 N C 1.467 177.057 175.510 0.133 0.000 1.021 697 N CA 1.370 54.463 53.050 0.071 0.000 0.854 697 N CB -0.617 37.925 38.487 0.091 0.000 0.994 697 N HN 0.608 nan 8.380 nan 0.000 0.426 698 W N 1.641 122.931 121.300 -0.017 0.000 2.358 698 W HA -0.064 4.606 4.660 0.017 0.000 0.303 698 W C 1.436 177.943 176.519 -0.021 0.000 1.208 698 W CA 0.870 58.212 57.345 -0.005 0.000 1.274 698 W CB -0.138 29.331 29.460 0.015 0.000 1.138 698 W HN -0.020 nan 8.180 nan 0.000 0.515 699 I N 0.393 120.961 120.570 -0.004 0.000 2.400 699 I HA -0.192 3.984 4.170 0.010 0.000 0.248 699 I C 2.037 178.049 176.117 -0.176 0.000 1.109 699 I CA 1.269 62.478 61.300 -0.152 0.000 1.425 699 I CB -0.455 37.531 38.000 -0.024 0.000 1.094 699 I HN -0.108 nan 8.210 nan 0.000 0.425 700 E N 0.691 120.813 120.200 -0.131 0.000 2.415 700 E HA 0.226 4.582 4.350 0.010 0.000 0.197 700 E C 0.733 177.264 176.600 -0.116 0.000 1.007 700 E CA 0.364 56.676 56.400 -0.147 0.000 0.890 700 E CB 0.529 30.126 29.700 -0.171 0.000 0.891 700 E HN 0.457 nan 8.360 nan 0.000 0.496 701 G N 1.871 110.615 108.800 -0.092 0.000 2.712 701 G HA2 -0.237 3.729 3.960 0.010 0.000 0.686 701 G HA3 -0.237 3.729 3.960 0.010 0.000 0.686 701 G C -0.701 174.186 174.900 -0.023 0.000 1.321 701 G CA -0.302 44.761 45.100 -0.061 0.000 0.813 701 G HN 0.170 nan 8.290 nan 0.000 0.599 702 R N 0.651 121.154 120.500 0.005 0.000 2.522 702 R HA 0.592 4.938 4.340 0.010 0.000 0.273 702 R C 0.953 177.275 176.300 0.036 0.000 1.133 702 R CA 0.834 56.950 56.100 0.026 0.000 0.969 702 R CB 1.055 31.380 30.300 0.040 0.000 1.235 702 R HN 2.814 nan 8.270 nan 0.000 0.433 703 G N 3.300 112.123 108.800 0.038 0.000 2.536 703 G HA2 -0.324 3.642 3.960 0.010 0.000 0.280 703 G HA3 -0.324 3.642 3.960 0.010 0.000 0.280 703 G C -0.976 173.938 174.900 0.024 0.000 1.152 703 G CA 0.146 45.269 45.100 0.038 0.000 0.970 703 G HN 0.512 nan 8.290 nan 0.000 0.549 704 K N 0.780 121.195 120.400 0.024 0.000 2.185 704 K HA 0.630 4.956 4.320 0.010 0.000 0.269 704 K C -0.460 176.143 176.600 0.005 0.000 0.987 704 K CA -0.081 56.213 56.287 0.011 0.000 0.865 704 K CB 1.604 34.109 32.500 0.009 0.000 1.090 704 K HN 0.422 nan 8.250 nan 0.000 0.450 705 S N 1.798 117.490 115.700 -0.013 0.000 2.442 705 S HA 0.521 4.997 4.470 0.010 0.000 0.297 705 S C -0.689 173.895 174.600 -0.027 0.000 1.131 705 S CA -0.841 57.340 58.200 -0.031 0.000 1.092 705 S CB 1.075 64.239 63.200 -0.060 0.000 0.998 705 S HN 0.261 nan 8.310 nan 0.000 0.478 706 V N 2.827 122.727 119.914 -0.023 0.000 3.078 706 V HA 0.725 4.851 4.120 0.010 0.000 0.311 706 V C -0.694 175.390 176.094 -0.017 0.000 1.138 706 V CA -0.768 61.522 62.300 -0.017 0.000 1.007 706 V CB 2.171 33.989 31.823 -0.008 0.000 1.045 706 V HN 0.596 nan 8.190 nan 0.000 0.432 707 V N 2.631 122.539 119.914 -0.011 0.000 2.841 707 V HA 0.861 4.987 4.120 0.010 0.000 0.310 707 V C -0.817 175.277 176.094 0.001 0.000 1.090 707 V CA -0.238 62.059 62.300 -0.005 0.000 0.930 707 V CB 1.725 33.546 31.823 -0.003 0.000 1.014 707 V HN 1.378 nan 8.190 nan 0.000 0.425 708 C N 4.317 123.615 119.300 -0.002 0.000 2.994 708 C HA 1.027 5.493 4.460 0.010 0.000 0.305 708 C C -0.949 174.023 174.990 -0.030 0.000 1.251 708 C CA -0.313 58.700 59.018 -0.007 0.000 1.478 708 C CB 1.263 28.996 27.740 -0.012 0.000 1.922 708 C HN 1.170 nan 8.230 nan 0.000 0.472 709 E N 1.859 122.038 120.200 -0.035 0.000 2.430 709 E HA 0.823 5.179 4.350 0.010 0.000 0.279 709 E C -1.150 175.396 176.600 -0.090 0.000 1.003 709 E CA -0.763 55.570 56.400 -0.111 0.000 0.801 709 E CB 1.915 31.601 29.700 -0.023 0.000 1.313 709 E HN 1.940 nan 8.360 nan 0.000 0.459 710 A N 0.625 123.336 122.820 -0.183 0.000 2.608 710 A HA 0.573 4.898 4.320 0.010 0.000 0.292 710 A C -1.700 175.833 177.584 -0.086 0.000 1.066 710 A CA -0.674 51.315 52.037 -0.081 0.000 0.676 710 A CB 1.818 20.783 19.000 -0.057 0.000 1.277 710 A HN 0.368 nan 8.150 nan 0.000 0.413 711 V N 2.345 122.270 119.914 0.019 0.000 2.444 711 V HA 0.454 4.580 4.120 0.010 0.000 0.294 711 V C -0.784 175.329 176.094 0.031 0.000 1.022 711 V CA -0.486 61.851 62.300 0.061 0.000 0.850 711 V CB 1.460 33.358 31.823 0.124 0.000 0.992 711 V HN 0.645 nan 8.190 nan 0.000 0.426 712 I N 6.247 126.831 120.570 0.022 0.000 2.312 712 I HA 0.410 4.586 4.170 0.010 0.000 0.290 712 I C -2.435 173.697 176.117 0.025 0.000 1.008 712 I CA -2.830 58.480 61.300 0.017 0.000 1.226 712 I CB 1.300 39.304 38.000 0.006 0.000 1.371 712 I HN 0.336 nan 8.210 nan 0.000 0.468 713 P HA 0.058 nan 4.420 nan 0.000 0.266 713 P C 0.769 178.081 177.300 0.020 0.000 1.195 713 P CA 0.115 63.228 63.100 0.023 0.000 0.768 713 P CB 0.887 32.598 31.700 0.020 0.000 0.838 714 A N 4.316 127.148 122.820 0.020 0.000 1.927 714 A HA -0.288 4.038 4.320 0.010 0.000 0.220 714 A C 2.081 179.674 177.584 0.015 0.000 1.185 714 A CA 2.141 54.188 52.037 0.017 0.000 0.639 714 A CB -1.181 17.829 19.000 0.016 0.000 0.820 714 A HN 0.603 nan 8.150 nan 0.000 0.451 715 K N -0.516 119.893 120.400 0.014 0.000 2.097 715 K HA -0.093 4.233 4.320 0.010 0.000 0.206 715 K C 1.738 178.346 176.600 0.014 0.000 1.049 715 K CA 1.612 57.907 56.287 0.013 0.000 0.933 715 K CB -0.235 32.272 32.500 0.012 0.000 0.717 715 K HN 0.260 nan 8.250 nan 0.000 0.442 716 V N 0.494 120.417 119.914 0.014 0.000 2.323 716 V HA -0.197 3.929 4.120 0.010 0.000 0.244 716 V C 2.271 178.374 176.094 0.015 0.000 1.041 716 V CA 1.398 63.707 62.300 0.014 0.000 1.025 716 V CB -0.110 31.721 31.823 0.014 0.000 0.656 716 V HN 0.151 nan 8.190 nan 0.000 0.451 717 V N 0.228 120.151 119.914 0.014 0.000 2.392 717 V HA -0.306 3.820 4.120 0.010 0.000 0.249 717 V C 2.540 178.643 176.094 0.014 0.000 1.059 717 V CA 2.558 64.865 62.300 0.012 0.000 1.051 717 V CB -0.808 31.022 31.823 0.011 0.000 0.658 717 V HN 0.512 nan 8.190 nan 0.000 0.455 718 R N -0.066 120.443 120.500 0.015 0.000 2.062 718 R HA -0.114 4.232 4.340 0.010 0.000 0.229 718 R C 2.292 178.605 176.300 0.022 0.000 1.128 718 R CA 1.667 57.777 56.100 0.017 0.000 0.960 718 R CB -0.084 30.225 30.300 0.015 0.000 0.855 718 R HN 0.616 nan 8.270 nan 0.000 0.432 719 E N -0.623 119.589 120.200 0.020 0.000 2.122 719 E HA -0.065 4.291 4.350 0.010 0.000 0.190 719 E C 1.929 178.542 176.600 0.022 0.000 0.977 719 E CA 0.983 57.395 56.400 0.020 0.000 0.820 719 E CB 0.353 30.062 29.700 0.016 0.000 0.770 719 E HN 0.139 nan 8.360 nan 0.000 0.462 720 V N 1.206 121.132 119.914 0.021 0.000 2.426 720 V HA -0.107 4.019 4.120 0.010 0.000 0.242 720 V C 2.067 178.178 176.094 0.028 0.000 1.036 720 V CA 1.094 63.407 62.300 0.022 0.000 1.044 720 V CB -0.156 31.677 31.823 0.017 0.000 0.688 720 V HN 0.209 nan 8.190 nan 0.000 0.462 721 L N -0.308 120.931 121.223 0.026 0.000 2.509 721 L HA 0.137 4.483 4.340 0.010 0.000 0.222 721 L C 0.780 177.675 176.870 0.041 0.000 1.123 721 L CA 0.163 55.020 54.840 0.029 0.000 0.856 721 L CB -0.169 41.899 42.059 0.014 0.000 0.985 721 L HN 0.263 nan 8.230 nan 0.000 0.456 722 K N 0.530 120.958 120.400 0.048 0.000 3.117 722 K HA -0.176 4.150 4.320 0.010 0.000 0.269 722 K C 0.131 176.751 176.600 0.032 0.000 1.098 722 K CA 0.989 57.318 56.287 0.070 0.000 0.785 722 K CB -2.335 30.262 32.500 0.162 0.000 1.242 722 K HN 0.471 nan 8.250 nan 0.000 0.491 723 T N -1.635 112.923 114.554 0.008 0.000 2.630 723 T HA 0.577 4.933 4.350 0.010 0.000 0.300 723 T C -1.225 173.472 174.700 -0.005 0.000 1.261 723 T CA 0.334 62.424 62.100 -0.016 0.000 1.060 723 T CB 1.654 70.495 68.868 -0.044 0.000 1.670 723 T HN 0.288 nan 8.240 nan 0.000 0.473 724 T N -1.131 113.417 114.554 -0.010 0.000 2.916 724 T HA 0.504 4.860 4.350 0.010 0.000 0.292 724 T C 1.034 175.734 174.700 -0.000 0.000 1.055 724 T CA -0.160 61.939 62.100 -0.002 0.000 1.009 724 T CB 1.167 70.034 68.868 -0.001 0.000 1.118 724 T HN 0.455 nan 8.240 nan 0.000 0.497 725 T N 0.542 115.101 114.554 0.007 0.000 2.746 725 T HA -0.110 4.246 4.350 0.010 0.000 0.267 725 T C 1.655 176.362 174.700 0.011 0.000 1.039 725 T CA 1.830 63.938 62.100 0.013 0.000 1.142 725 T CB -0.397 68.484 68.868 0.021 0.000 0.866 725 T HN 0.848 nan 8.240 nan 0.000 0.444 726 E N 0.876 121.081 120.200 0.009 0.000 2.058 726 E HA -0.168 4.187 4.350 0.010 0.000 0.194 726 E C 2.390 178.991 176.600 0.002 0.000 0.997 726 E CA 1.153 57.557 56.400 0.007 0.000 0.801 726 E CB -0.222 29.482 29.700 0.005 0.000 0.746 726 E HN 0.479 nan 8.360 nan 0.000 0.450 727 A N 0.852 123.669 122.820 -0.005 0.000 1.902 727 A HA -0.176 4.150 4.320 0.010 0.000 0.217 727 A C 2.223 179.799 177.584 -0.013 0.000 1.181 727 A CA 1.655 53.685 52.037 -0.013 0.000 0.623 727 A CB -0.510 18.476 19.000 -0.025 0.000 0.818 727 A HN 0.321 nan 8.150 nan 0.000 0.443 728 M N -0.843 118.751 119.600 -0.010 0.000 2.159 728 M HA -0.094 4.392 4.480 0.010 0.000 0.263 728 M C 2.050 178.352 176.300 0.003 0.000 1.063 728 M CA 1.463 56.758 55.300 -0.008 0.000 1.110 728 M CB -0.441 32.156 32.600 -0.006 0.000 1.374 728 M HN 0.416 nan 8.290 nan 0.000 0.411 729 I N -0.291 120.285 120.570 0.011 0.000 2.252 729 I HA -0.243 3.933 4.170 0.010 0.000 0.245 729 I C 2.381 178.507 176.117 0.016 0.000 1.102 729 I CA 0.971 62.283 61.300 0.020 0.000 1.385 729 I CB -0.412 37.604 38.000 0.027 0.000 1.064 729 I HN 0.236 nan 8.210 nan 0.000 0.414 730 E N 0.521 120.726 120.200 0.009 0.000 2.077 730 E HA -0.154 4.202 4.350 0.010 0.000 0.193 730 E C 2.440 179.043 176.600 0.005 0.000 0.989 730 E CA 1.156 57.560 56.400 0.007 0.000 0.800 730 E CB -0.387 29.314 29.700 0.001 0.000 0.746 730 E HN 0.333 nan 8.360 nan 0.000 0.452 731 V N 1.724 121.637 119.914 -0.001 0.000 2.358 731 V HA -0.239 3.887 4.120 0.010 0.000 0.246 731 V C 2.231 178.328 176.094 0.005 0.000 1.047 731 V CA 1.875 64.171 62.300 -0.005 0.000 1.035 731 V CB -0.676 31.137 31.823 -0.017 0.000 0.658 731 V HN 0.221 nan 8.190 nan 0.000 0.452 732 N N 0.212 118.919 118.700 0.012 0.000 2.084 732 N HA -0.135 4.611 4.740 0.010 0.000 0.190 732 N C 1.670 177.204 175.510 0.039 0.000 1.030 732 N CA 1.646 54.711 53.050 0.026 0.000 0.849 732 N CB -0.211 38.294 38.487 0.031 0.000 1.012 732 N HN 0.456 nan 8.380 nan 0.000 0.423 733 I N 0.325 120.917 120.570 0.036 0.000 2.179 733 I HA -0.233 3.943 4.170 0.010 0.000 0.242 733 I C 1.498 177.639 176.117 0.040 0.000 1.088 733 I CA 0.940 62.265 61.300 0.042 0.000 1.357 733 I CB -0.300 37.720 38.000 0.033 0.000 1.051 733 I HN 0.273 nan 8.210 nan 0.000 0.409 734 N N 0.543 119.259 118.700 0.026 0.000 2.457 734 N HA -0.131 4.614 4.740 0.010 0.000 0.180 734 N C 1.673 177.192 175.510 0.015 0.000 1.050 734 N CA 0.778 53.840 53.050 0.020 0.000 0.906 734 N CB 0.159 38.653 38.487 0.010 0.000 0.968 734 N HN 0.478 nan 8.380 nan 0.000 0.445 735 K N 0.848 121.256 120.400 0.014 0.000 2.214 735 K HA 0.104 4.430 4.320 0.010 0.000 0.210 735 K C 1.123 177.728 176.600 0.007 0.000 1.036 735 K CA 0.277 56.564 56.287 0.001 0.000 0.958 735 K CB 0.172 32.666 32.500 -0.009 0.000 0.973 735 K HN -0.139 nan 8.250 nan 0.000 0.466 736 N N 1.048 119.768 118.700 0.033 0.000 2.396 736 N HA -0.034 4.712 4.740 0.010 0.000 0.180 736 N C 1.740 177.355 175.510 0.176 0.000 1.028 736 N CA 0.845 53.935 53.050 0.066 0.000 0.893 736 N CB 0.129 38.665 38.487 0.080 0.000 0.967 736 N HN 0.251 nan 8.380 nan 0.000 0.440 737 L N -0.779 120.544 121.223 0.167 0.000 2.416 737 L HA 0.129 4.474 4.340 0.010 0.000 0.188 737 L C 2.063 179.051 176.870 0.195 0.000 1.145 737 L CA 0.271 55.259 54.840 0.248 0.000 0.826 737 L CB -0.672 41.467 42.059 0.133 0.000 1.064 737 L HN -0.170 nan 8.230 nan 0.000 0.490 738 V N 0.768 120.743 119.914 0.102 0.000 2.343 738 V HA -0.181 3.945 4.120 0.010 0.000 0.247 738 V C 2.611 178.730 176.094 0.041 0.000 1.051 738 V CA 2.104 64.446 62.300 0.069 0.000 1.036 738 V CB -1.418 30.429 31.823 0.040 0.000 0.654 738 V HN 0.607 nan 8.190 nan 0.000 0.451 739 G N -0.485 108.325 108.800 0.017 0.000 2.421 739 G HA2 -0.241 3.725 3.960 0.010 0.000 0.216 739 G HA3 -0.241 3.725 3.960 0.010 0.000 0.216 739 G C 1.846 176.707 174.900 -0.065 0.000 1.171 739 G CA 1.204 46.291 45.100 -0.022 0.000 0.775 739 G HN 0.509 nan 8.290 nan 0.000 0.543 740 S N 0.934 116.565 115.700 -0.115 0.000 2.383 740 S HA 0.033 4.509 4.470 0.010 0.000 0.227 740 S C 2.747 177.210 174.600 -0.228 0.000 1.026 740 S CA 1.102 59.116 58.200 -0.310 0.000 0.981 740 S CB -0.289 62.483 63.200 -0.714 0.000 0.818 740 S HN 0.588 nan 8.310 nan 0.000 0.472 741 A N 1.683 124.502 122.820 -0.002 0.000 1.898 741 A HA -0.045 4.281 4.320 0.010 0.000 0.216 741 A C 2.055 179.647 177.584 0.014 0.000 1.181 741 A CA 1.264 53.355 52.037 0.089 0.000 0.620 741 A CB -0.463 18.632 19.000 0.158 0.000 0.819 741 A HN 0.357 nan 8.150 nan 0.000 0.442 742 M N -0.377 119.220 119.600 -0.005 0.000 2.229 742 M HA -0.023 4.463 4.480 0.010 0.000 0.264 742 M C 2.216 178.496 176.300 -0.034 0.000 1.063 742 M CA 1.328 56.620 55.300 -0.014 0.000 1.114 742 M CB -1.425 31.167 32.600 -0.013 0.000 1.387 742 M HN 0.468 nan 8.290 nan 0.000 0.420 743 A N -0.555 122.228 122.820 -0.062 0.000 2.238 743 A HA 0.395 4.721 4.320 0.010 0.000 0.208 743 A C 1.514 179.049 177.584 -0.082 0.000 1.177 743 A CA 0.798 52.789 52.037 -0.077 0.000 0.804 743 A CB -0.815 18.122 19.000 -0.106 0.000 0.823 743 A HN 0.630 nan 8.150 nan 0.000 0.482 744 G N -0.129 108.628 108.800 -0.072 0.000 2.272 744 G HA2 -0.180 3.786 3.960 0.010 0.000 0.280 744 G HA3 -0.180 3.786 3.960 0.010 0.000 0.280 744 G C 0.202 175.039 174.900 -0.104 0.000 1.067 744 G CA 0.564 45.628 45.100 -0.060 0.000 0.902 744 G HN 1.045 nan 8.290 nan 0.000 0.500 745 S N -0.595 114.995 115.700 -0.183 0.000 2.562 745 S HA 0.716 5.192 4.470 0.010 0.000 0.275 745 S C 0.469 174.931 174.600 -0.229 0.000 1.281 745 S CA -0.764 57.265 58.200 -0.286 0.000 1.045 745 S CB 0.393 63.270 63.200 -0.540 0.000 0.962 745 S HN 0.402 nan 8.310 nan 0.000 0.503 746 I N 4.245 124.669 120.570 -0.244 0.000 2.420 746 I HA 0.387 4.563 4.170 0.010 0.000 0.282 746 I C 1.224 177.021 176.117 -0.534 0.000 1.019 746 I CA 0.184 61.317 61.300 -0.277 0.000 1.130 746 I CB 0.213 38.110 38.000 -0.171 0.000 1.262 746 I HN 1.034 nan 8.210 nan 0.000 0.454 747 G N 4.849 113.083 108.800 -0.943 0.000 2.175 747 G HA2 -0.208 3.758 3.960 0.010 0.000 0.244 747 G HA3 -0.208 3.758 3.960 0.010 0.000 0.244 747 G C 0.808 175.334 174.900 -0.624 0.000 0.982 747 G CA -0.014 44.264 45.100 -1.370 0.000 0.641 747 G HN 0.889 nan 8.290 nan 0.000 0.527 748 G N -0.088 108.401 108.800 -0.518 0.000 4.178 748 G HA2 0.481 4.447 3.960 0.010 0.000 0.287 748 G HA3 0.481 4.447 3.960 0.010 0.000 0.287 748 G C 0.006 174.623 174.900 -0.471 0.000 1.293 748 G CA -0.474 44.391 45.100 -0.391 0.000 1.393 748 G HN 0.369 nan 8.290 nan 0.000 0.623 749 Y N 1.658 121.867 120.300 -0.152 0.000 2.880 749 Y HA 0.251 4.807 4.550 0.010 0.000 0.386 749 Y C 0.678 176.579 175.900 0.002 0.000 1.172 749 Y CA -0.867 57.202 58.100 -0.053 0.000 1.770 749 Y CB -0.311 38.143 38.460 -0.010 0.000 1.809 749 Y HN 0.609 nan 8.280 nan 0.000 0.472 750 N N -2.023 116.696 118.700 0.031 0.000 2.927 750 N HA 0.632 5.378 4.740 0.010 0.000 0.248 750 N C 0.036 175.559 175.510 0.022 0.000 1.443 750 N CA -0.503 52.578 53.050 0.052 0.000 0.870 750 N CB 0.722 39.249 38.487 0.066 0.000 1.444 750 N HN -0.041 nan 8.380 nan 0.000 0.519 751 A N -0.227 122.624 122.820 0.051 0.000 1.850 751 A HA 0.059 4.385 4.320 0.010 0.000 0.212 751 A C 0.825 178.473 177.584 0.107 0.000 1.208 751 A CA 1.622 53.679 52.037 0.034 0.000 0.609 751 A CB -0.963 18.031 19.000 -0.010 0.000 0.860 751 A HN 0.980 nan 8.150 nan 0.000 0.448 752 H N -4.693 114.363 119.070 -0.024 0.000 3.237 752 H HA 0.652 5.214 4.556 0.010 0.000 0.224 752 H C 0.774 176.081 175.328 -0.035 0.000 1.370 752 H CA 0.075 56.106 56.048 -0.029 0.000 1.112 752 H CB -0.102 29.647 29.762 -0.022 0.000 2.482 752 H HN 0.259 nan 8.280 nan 0.000 0.561 753 A N 1.303 124.120 122.820 -0.006 0.000 1.948 753 A HA -0.158 4.168 4.320 0.010 0.000 0.220 753 A C 2.579 180.076 177.584 -0.146 0.000 1.177 753 A CA 2.013 53.998 52.037 -0.088 0.000 0.636 753 A CB -0.898 18.084 19.000 -0.030 0.000 0.815 753 A HN 0.755 nan 8.150 nan 0.000 0.449 754 A N 0.064 122.819 122.820 -0.107 0.000 1.940 754 A HA -0.237 4.088 4.320 0.010 0.000 0.219 754 A C 1.959 179.452 177.584 -0.151 0.000 1.176 754 A CA 1.909 53.870 52.037 -0.126 0.000 0.631 754 A CB -0.639 18.313 19.000 -0.079 0.000 0.814 754 A HN 0.568 nan 8.150 nan 0.000 0.446 755 N N -0.083 118.519 118.700 -0.164 0.000 2.058 755 N HA -0.129 4.617 4.740 0.010 0.000 0.191 755 N C 1.523 176.913 175.510 -0.201 0.000 1.037 755 N CA 1.685 54.634 53.050 -0.169 0.000 0.848 755 N CB -0.458 37.912 38.487 -0.195 0.000 1.021 755 N HN 0.437 nan 8.380 nan 0.000 0.422 756 I N 0.504 120.907 120.570 -0.277 0.000 2.202 756 I HA -0.175 4.001 4.170 0.010 0.000 0.242 756 I C 2.282 178.302 176.117 -0.161 0.000 1.091 756 I CA 0.608 61.787 61.300 -0.202 0.000 1.368 756 I CB -0.613 37.264 38.000 -0.205 0.000 1.058 756 I HN -0.116 nan 8.210 nan 0.000 0.410 757 V N 0.223 120.005 119.914 -0.220 0.000 2.287 757 V HA -0.345 3.781 4.120 0.010 0.000 0.248 757 V C 2.478 178.330 176.094 -0.404 0.000 1.053 757 V CA 2.563 64.641 62.300 -0.369 0.000 1.027 757 V CB -1.164 30.366 31.823 -0.487 0.000 0.646 757 V HN 0.484 nan 8.190 nan 0.000 0.447 758 T N 0.259 114.654 114.554 -0.265 0.000 2.708 758 T HA -0.162 4.194 4.350 0.010 0.000 0.266 758 T C 2.060 176.744 174.700 -0.027 0.000 1.037 758 T CA 1.657 63.671 62.100 -0.143 0.000 1.146 758 T CB -0.470 68.341 68.868 -0.096 0.000 0.865 758 T HN 0.583 nan 8.240 nan 0.000 0.435 759 A N 1.052 123.851 122.820 -0.035 0.000 1.902 759 A HA -0.018 4.308 4.320 0.010 0.000 0.217 759 A C 2.298 179.908 177.584 0.043 0.000 1.181 759 A CA 1.252 53.290 52.037 0.001 0.000 0.623 759 A CB -0.763 18.224 19.000 -0.021 0.000 0.818 759 A HN 0.531 nan 8.150 nan 0.000 0.443 760 I N -2.036 118.570 120.570 0.060 0.000 2.252 760 I HA -0.220 3.956 4.170 0.010 0.000 0.245 760 I C 2.344 178.583 176.117 0.204 0.000 1.102 760 I CA 1.078 62.446 61.300 0.113 0.000 1.385 760 I CB -0.405 37.666 38.000 0.119 0.000 1.064 760 I HN 0.319 nan 8.210 nan 0.000 0.414 761 Y N 0.941 121.227 120.300 -0.024 0.000 2.145 761 Y HA -0.203 4.352 4.550 0.007 0.000 0.286 761 Y C 2.446 178.339 175.900 -0.010 0.000 1.145 761 Y CA 1.165 59.255 58.100 -0.017 0.000 1.148 761 Y CB -0.719 37.733 38.460 -0.014 0.000 0.981 761 Y HN 0.091 nan 8.280 nan 0.000 0.507 762 I N -0.753 119.913 120.570 0.160 0.000 2.252 762 I HA -0.290 3.886 4.170 0.010 0.000 0.245 762 I C 2.504 178.653 176.117 0.053 0.000 1.102 762 I CA 1.187 62.538 61.300 0.085 0.000 1.385 762 I CB -0.569 37.470 38.000 0.064 0.000 1.064 762 I HN 0.122 nan 8.210 nan 0.000 0.414 763 A N -0.568 122.282 122.820 0.051 0.000 1.969 763 A HA -0.172 4.154 4.320 0.010 0.000 0.218 763 A C 1.999 179.591 177.584 0.014 0.000 1.169 763 A CA 1.336 53.391 52.037 0.030 0.000 0.635 763 A CB -0.762 18.256 19.000 0.030 0.000 0.810 763 A HN 0.572 nan 8.150 nan 0.000 0.445 764 C N -0.918 118.386 119.300 0.007 0.000 2.778 764 C HA 0.524 4.990 4.460 0.010 0.000 0.294 764 C C 1.716 176.672 174.990 -0.056 0.000 1.331 764 C CA -0.209 58.792 59.018 -0.028 0.000 1.741 764 C CB -1.051 26.663 27.740 -0.043 0.000 2.106 764 C HN 1.035 nan 8.230 nan 0.000 0.603 765 G N 1.376 110.154 108.800 -0.037 0.000 2.160 765 G HA2 -0.193 3.772 3.960 0.010 0.000 0.251 765 G HA3 -0.193 3.772 3.960 0.010 0.000 0.251 765 G C 0.091 174.940 174.900 -0.086 0.000 1.008 765 G CA 0.151 45.224 45.100 -0.045 0.000 0.724 765 G HN 0.518 nan 8.290 nan 0.000 0.514 766 Q N 0.014 119.730 119.800 -0.141 0.000 2.308 766 Q HA 0.374 4.720 4.340 0.010 0.000 0.207 766 Q C -0.092 175.850 176.000 -0.097 0.000 1.035 766 Q CA -0.465 55.179 55.803 -0.266 0.000 1.008 766 Q CB 0.482 28.760 28.738 -0.767 0.000 1.168 766 Q HN 0.316 nan 8.270 nan 0.000 0.565 767 D N -0.101 120.259 120.400 -0.067 0.000 2.428 767 D HA 0.286 4.932 4.640 0.010 0.000 0.221 767 D C 0.314 176.734 176.300 0.199 0.000 1.123 767 D CA -0.175 53.859 54.000 0.057 0.000 0.869 767 D CB 0.929 41.755 40.800 0.043 0.000 1.032 767 D HN 0.508 nan 8.370 nan 0.000 0.506 768 A N 3.713 126.640 122.820 0.179 0.000 2.024 768 A HA -0.105 4.221 4.320 0.010 0.000 0.220 768 A C 2.057 179.709 177.584 0.113 0.000 1.164 768 A CA 1.681 53.829 52.037 0.185 0.000 0.643 768 A CB -0.249 18.817 19.000 0.109 0.000 0.806 768 A HN 0.609 nan 8.150 nan 0.000 0.451 769 A N -0.822 122.053 122.820 0.092 0.000 2.067 769 A HA -0.152 4.174 4.320 0.010 0.000 0.219 769 A C 1.912 179.538 177.584 0.070 0.000 1.158 769 A CA 1.322 53.396 52.037 0.062 0.000 0.661 769 A CB -0.417 18.614 19.000 0.052 0.000 0.801 769 A HN 0.660 nan 8.150 nan 0.000 0.452 770 Q N -0.613 119.259 119.800 0.119 0.000 2.482 770 Q HA -0.085 4.261 4.340 0.010 0.000 0.209 770 Q C 1.431 177.481 176.000 0.083 0.000 0.961 770 Q CA 0.496 56.377 55.803 0.131 0.000 0.945 770 Q CB -0.219 28.634 28.738 0.192 0.000 1.012 770 Q HN 0.749 nan 8.270 nan 0.000 0.515 771 N N 0.126 118.827 118.700 0.002 0.000 2.364 771 N HA -0.142 4.604 4.740 0.010 0.000 0.183 771 N C 1.373 176.846 175.510 -0.062 0.000 1.022 771 N CA 0.776 53.750 53.050 -0.127 0.000 0.883 771 N CB 0.054 38.458 38.487 -0.139 0.000 0.965 771 N HN 0.002 nan 8.380 nan 0.000 0.438 772 V N -0.311 119.593 119.914 -0.016 0.000 2.231 772 V HA -0.204 3.922 4.120 0.010 0.000 0.248 772 V C 2.225 178.320 176.094 0.001 0.000 1.054 772 V CA 2.232 64.528 62.300 -0.008 0.000 1.015 772 V CB -1.147 30.681 31.823 0.009 0.000 0.638 772 V HN 0.583 nan 8.190 nan 0.000 0.444 773 G N -2.026 106.791 108.800 0.027 0.000 2.656 773 G HA2 -0.074 3.892 3.960 0.010 0.000 0.211 773 G HA3 -0.074 3.892 3.960 0.010 0.000 0.211 773 G C 1.692 176.627 174.900 0.058 0.000 1.137 773 G CA 0.712 45.843 45.100 0.051 0.000 0.802 773 G HN 0.473 nan 8.290 nan 0.000 0.527 774 S N 1.059 116.782 115.700 0.039 0.000 2.447 774 S HA -0.051 4.425 4.470 0.010 0.000 0.233 774 S C 2.400 176.986 174.600 -0.023 0.000 1.006 774 S CA 1.019 59.238 58.200 0.031 0.000 0.957 774 S CB -0.039 63.186 63.200 0.041 0.000 0.773 774 S HN 0.291 nan 8.310 nan 0.000 0.507 775 S N 1.792 117.460 115.700 -0.053 0.000 2.603 775 S HA 0.125 4.601 4.470 0.010 0.000 0.220 775 S C 0.410 175.021 174.600 0.018 0.000 0.967 775 S CA -0.163 58.005 58.200 -0.053 0.000 0.920 775 S CB -0.214 62.936 63.200 -0.083 0.000 0.773 775 S HN 0.439 nan 8.310 nan 0.000 0.529 776 N N 1.800 120.547 118.700 0.078 0.000 2.359 776 N HA 0.077 4.823 4.740 0.010 0.000 0.261 776 N C -0.508 175.168 175.510 0.275 0.000 1.267 776 N CA 0.422 53.581 53.050 0.182 0.000 0.864 776 N CB 0.399 39.100 38.487 0.357 0.000 1.063 776 N HN 0.270 nan 8.380 nan 0.000 0.474 777 C N 3.763 123.242 119.300 0.299 0.000 3.199 777 C HA 0.529 4.995 4.460 0.010 0.000 0.392 777 C C -0.920 174.275 174.990 0.343 0.000 1.050 777 C CA -1.007 58.192 59.018 0.302 0.000 1.222 777 C CB 0.371 28.194 27.740 0.139 0.000 1.595 777 C HN 0.763 nan 8.230 nan 0.000 0.560 778 I N 5.152 125.951 120.570 0.381 0.000 2.389 778 I HA 0.530 4.705 4.170 0.010 0.000 0.288 778 I C -0.144 176.084 176.117 0.184 0.000 0.999 778 I CA 0.354 61.855 61.300 0.335 0.000 1.129 778 I CB 1.672 39.904 38.000 0.387 0.000 1.288 778 I HN 0.765 nan 8.210 nan 0.000 0.444 779 T N 8.318 122.962 114.554 0.151 0.000 2.749 779 T HA 0.530 4.886 4.350 0.010 0.000 0.287 779 T C -0.289 174.459 174.700 0.081 0.000 0.970 779 T CA -0.317 61.837 62.100 0.089 0.000 0.980 779 T CB 0.711 69.623 68.868 0.073 0.000 0.924 779 T HN 0.368 nan 8.240 nan 0.000 0.456 780 L N 3.856 125.113 121.223 0.057 0.000 2.342 780 L HA 0.693 5.039 4.340 0.010 0.000 0.271 780 L C -0.311 176.588 176.870 0.047 0.000 1.008 780 L CA -0.875 54.006 54.840 0.069 0.000 0.818 780 L CB 1.934 44.052 42.059 0.098 0.000 1.296 780 L HN 0.430 nan 8.230 nan 0.000 0.427 781 M N 2.477 122.120 119.600 0.071 0.000 2.446 781 M HA 0.486 4.972 4.480 0.010 0.000 0.294 781 M C -1.132 175.241 176.300 0.121 0.000 1.158 781 M CA -0.443 54.901 55.300 0.072 0.000 0.899 781 M CB 3.060 35.682 32.600 0.036 0.000 1.687 781 M HN 0.525 nan 8.290 nan 0.000 0.455 782 E N 1.252 121.555 120.200 0.172 0.000 2.366 782 E HA 0.706 5.062 4.350 0.010 0.000 0.278 782 E C -1.523 175.153 176.600 0.126 0.000 0.923 782 E CA -0.681 55.809 56.400 0.149 0.000 0.761 782 E CB 2.305 32.117 29.700 0.187 0.000 1.231 782 E HN 0.813 nan 8.360 nan 0.000 0.443 783 A N 2.089 124.953 122.820 0.072 0.000 2.425 783 A HA 0.512 4.838 4.320 0.010 0.000 0.249 783 A C -0.166 177.450 177.584 0.053 0.000 1.084 783 A CA 0.166 52.236 52.037 0.056 0.000 0.781 783 A CB 1.023 20.042 19.000 0.033 0.000 1.019 783 A HN 0.388 nan 8.150 nan 0.000 0.490 784 S N 0.101 115.835 115.700 0.056 0.000 2.685 784 S HA 0.831 5.307 4.470 0.010 0.000 0.282 784 S C -0.048 174.571 174.600 0.032 0.000 1.159 784 S CA 0.704 58.931 58.200 0.044 0.000 0.833 784 S CB 1.238 64.491 63.200 0.089 0.000 1.151 784 S HN 2.767 nan 8.310 nan 0.000 0.485 785 G N 2.294 111.106 108.800 0.021 0.000 2.710 785 G HA2 -0.102 3.864 3.960 0.010 0.000 0.668 785 G HA3 -0.102 3.864 3.960 0.010 0.000 0.668 785 G C -2.337 172.569 174.900 0.010 0.000 1.320 785 G CA -0.215 44.896 45.100 0.017 0.000 0.860 785 G HN 0.598 nan 8.290 nan 0.000 0.538 786 P HA -0.029 nan 4.420 nan 0.000 0.216 786 P C 1.735 179.039 177.300 0.006 0.000 1.153 786 P CA 2.964 66.068 63.100 0.006 0.000 0.858 786 P CB -0.051 31.654 31.700 0.007 0.000 0.789 787 T N -6.175 108.384 114.554 0.008 0.000 3.182 787 T HA 0.230 4.586 4.350 0.010 0.000 0.277 787 T C 0.439 175.145 174.700 0.010 0.000 1.013 787 T CA -0.508 61.597 62.100 0.008 0.000 0.900 787 T CB -0.929 67.944 68.868 0.008 0.000 1.098 787 T HN -0.114 nan 8.240 nan 0.000 0.543 788 N N 1.840 120.546 118.700 0.012 0.000 2.708 788 N HA -0.150 4.596 4.740 0.010 0.000 0.249 788 N C 0.257 175.779 175.510 0.019 0.000 1.097 788 N CA 1.128 54.187 53.050 0.015 0.000 0.710 788 N CB -1.079 37.415 38.487 0.011 0.000 1.032 788 N HN 0.758 nan 8.380 nan 0.000 0.551 789 E N -0.779 119.433 120.200 0.020 0.000 2.498 789 E HA 0.065 4.421 4.350 0.010 0.000 0.203 789 E C -0.477 176.138 176.600 0.025 0.000 1.013 789 E CA -0.183 56.229 56.400 0.020 0.000 0.927 789 E CB 0.472 30.181 29.700 0.015 0.000 1.012 789 E HN 0.273 nan 8.360 nan 0.000 0.482 790 D N 0.998 121.418 120.400 0.033 0.000 2.229 790 D HA 0.191 4.837 4.640 0.010 0.000 0.249 790 D C -0.591 175.743 176.300 0.057 0.000 1.027 790 D CA -0.522 53.503 54.000 0.041 0.000 0.923 790 D CB 2.006 42.834 40.800 0.045 0.000 1.174 790 D HN -0.049 nan 8.370 nan 0.000 0.443 791 L N 2.857 124.112 121.223 0.054 0.000 2.262 791 L HA 0.236 4.582 4.340 0.010 0.000 0.288 791 L C -1.213 175.706 176.870 0.081 0.000 1.035 791 L CA -0.647 54.229 54.840 0.060 0.000 0.820 791 L CB 0.396 42.471 42.059 0.026 0.000 1.204 791 L HN 0.241 nan 8.230 nan 0.000 0.424 792 Y N 6.242 126.549 120.300 0.011 0.000 2.313 792 Y HA 0.596 5.148 4.550 0.003 0.000 0.332 792 Y C -0.726 175.183 175.900 0.015 0.000 1.071 792 Y CA -0.517 57.590 58.100 0.012 0.000 1.169 792 Y CB 0.982 39.447 38.460 0.009 0.000 1.192 792 Y HN 0.648 nan 8.280 nan 0.000 0.487 793 I N 5.903 126.019 120.570 -0.756 0.000 2.686 793 I HA 0.594 4.770 4.170 0.010 0.000 0.295 793 I C -1.487 174.238 176.117 -0.654 0.000 1.114 793 I CA -0.389 60.604 61.300 -0.512 0.000 1.038 793 I CB 1.741 39.608 38.000 -0.221 0.000 1.238 793 I HN 0.765 nan 8.210 nan 0.000 0.420 794 S N 5.839 121.332 115.700 -0.346 0.000 2.546 794 S HA 0.709 5.185 4.470 0.010 0.000 0.274 794 S C -1.328 173.240 174.600 -0.053 0.000 1.121 794 S CA -0.635 57.456 58.200 -0.183 0.000 0.887 794 S CB 1.555 64.726 63.200 -0.047 0.000 1.094 794 S HN 0.698 nan 8.310 nan 0.000 0.474 795 C N 2.303 121.588 119.300 -0.025 0.000 2.431 795 C HA 0.817 5.283 4.460 0.010 0.000 0.321 795 C C -0.211 174.793 174.990 0.023 0.000 1.202 795 C CA -0.361 58.667 59.018 0.016 0.000 1.398 795 C CB 1.182 28.928 27.740 0.010 0.000 2.047 795 C HN 0.973 nan 8.230 nan 0.000 0.465 796 T N 4.896 119.479 114.554 0.047 0.000 2.815 796 T HA 0.534 4.890 4.350 0.010 0.000 0.289 796 T C -0.438 174.291 174.700 0.048 0.000 1.000 796 T CA -0.224 61.889 62.100 0.020 0.000 0.958 796 T CB 0.752 69.611 68.868 -0.015 0.000 0.944 796 T HN 0.559 nan 8.240 nan 0.000 0.442 797 M N 5.382 124.998 119.600 0.026 0.000 2.018 797 M HA 0.277 4.763 4.480 0.010 0.000 0.311 797 M C -1.859 174.446 176.300 0.008 0.000 0.928 797 M CA -2.141 53.194 55.300 0.058 0.000 0.911 797 M CB 2.624 35.256 32.600 0.055 0.000 1.447 797 M HN 0.270 nan 8.290 nan 0.000 0.407 798 P HA 0.007 nan 4.420 nan 0.000 0.240 798 P C 0.061 177.355 177.300 -0.009 0.000 1.190 798 P CA 0.656 63.709 63.100 -0.078 0.000 0.781 798 P CB 0.305 31.863 31.700 -0.237 0.000 0.931 799 S N -0.767 114.965 115.700 0.054 0.000 2.472 799 S HA 0.370 4.846 4.470 0.010 0.000 0.191 799 S C -0.120 174.529 174.600 0.082 0.000 1.244 799 S CA -0.667 57.573 58.200 0.067 0.000 1.227 799 S CB -1.098 62.157 63.200 0.092 0.000 1.381 799 S HN -0.078 nan 8.310 nan 0.000 0.394 800 I N 2.272 122.887 120.570 0.076 0.000 2.363 800 I HA 0.203 4.378 4.170 0.010 0.000 0.292 800 I C 0.054 176.240 176.117 0.115 0.000 1.075 800 I CA -0.059 61.309 61.300 0.114 0.000 1.333 800 I CB 0.567 38.625 38.000 0.096 0.000 1.415 800 I HN 0.410 nan 8.210 nan 0.000 0.502 801 E N 7.485 127.781 120.200 0.161 0.000 2.046 801 E HA 0.595 4.951 4.350 0.010 0.000 0.279 801 E C -0.678 175.950 176.600 0.046 0.000 0.989 801 E CA -0.134 56.328 56.400 0.104 0.000 0.798 801 E CB 1.677 31.447 29.700 0.116 0.000 1.086 801 E HN 0.476 nan 8.360 nan 0.000 0.399 802 I N 1.519 122.070 120.570 -0.031 0.000 3.093 802 I HA 0.711 4.887 4.170 0.010 0.000 0.308 802 I C -0.852 175.194 176.117 -0.118 0.000 1.303 802 I CA -0.553 60.657 61.300 -0.149 0.000 0.975 802 I CB 2.196 40.126 38.000 -0.116 0.000 1.286 802 I HN 0.575 nan 8.210 nan 0.000 0.459 803 G N 0.544 109.252 108.800 -0.154 0.000 2.646 803 G HA2 0.451 4.417 3.960 0.010 0.000 0.291 803 G HA3 0.451 4.417 3.960 0.010 0.000 0.291 803 G C -0.479 174.347 174.900 -0.123 0.000 1.445 803 G CA 0.242 45.272 45.100 -0.118 0.000 0.814 803 G HN 0.607 nan 8.290 nan 0.000 0.495 804 T N -2.768 111.723 114.554 -0.106 0.000 3.091 804 T HA 0.502 4.858 4.350 0.010 0.000 0.277 804 T C -0.019 174.625 174.700 -0.093 0.000 0.996 804 T CA -0.063 61.981 62.100 -0.094 0.000 0.897 804 T CB 0.372 69.193 68.868 -0.078 0.000 1.109 804 T HN 0.616 nan 8.240 nan 0.000 0.534 805 V N 0.763 120.614 119.914 -0.106 0.000 2.841 805 V HA 0.814 4.940 4.120 0.010 0.000 0.310 805 V C 0.591 176.628 176.094 -0.095 0.000 1.090 805 V CA 0.134 62.369 62.300 -0.108 0.000 0.930 805 V CB 1.147 32.875 31.823 -0.158 0.000 1.014 805 V HN 0.912 nan 8.190 nan 0.000 0.425 806 G N 2.628 111.383 108.800 -0.075 0.000 2.746 806 G HA2 0.423 4.389 3.960 0.010 0.000 0.685 806 G HA3 0.423 4.389 3.960 0.010 0.000 0.685 806 G C 0.567 175.438 174.900 -0.050 0.000 1.350 806 G CA -0.126 44.939 45.100 -0.058 0.000 0.837 806 G HN 2.372 nan 8.290 nan 0.000 0.564 807 G N -0.203 108.576 108.800 -0.034 0.000 2.634 807 G HA2 0.126 4.092 3.960 0.010 0.000 0.309 807 G HA3 0.126 4.092 3.960 0.010 0.000 0.309 807 G C 2.014 176.900 174.900 -0.023 0.000 1.265 807 G CA 2.132 47.217 45.100 -0.026 0.000 0.998 807 G HN 2.530 nan 8.290 nan 0.000 0.551 808 G N -0.614 108.172 108.800 -0.023 0.000 2.498 808 G HA2 0.138 4.103 3.960 0.010 0.000 0.219 808 G HA3 0.138 4.103 3.960 0.010 0.000 0.219 808 G C 1.843 176.726 174.900 -0.028 0.000 1.119 808 G CA 2.266 47.357 45.100 -0.015 0.000 0.766 808 G HN 1.941 nan 8.290 nan 0.000 0.552 809 T N -1.739 112.787 114.554 -0.046 0.000 3.163 809 T HA 0.018 4.374 4.350 0.010 0.000 0.260 809 T C 1.769 176.442 174.700 -0.045 0.000 1.156 809 T CA 0.691 62.760 62.100 -0.052 0.000 1.072 809 T CB -0.223 68.604 68.868 -0.068 0.000 0.937 809 T HN 0.142 nan 8.240 nan 0.000 0.528 810 N N 0.902 119.578 118.700 -0.039 0.000 2.463 810 N HA 0.188 4.934 4.740 0.010 0.000 0.181 810 N C 0.331 175.814 175.510 -0.046 0.000 1.078 810 N CA 0.220 53.246 53.050 -0.040 0.000 0.902 810 N CB 0.019 38.486 38.487 -0.033 0.000 0.970 810 N HN 0.507 nan 8.380 nan 0.000 0.451 811 L N 1.036 122.236 121.223 -0.038 0.000 2.350 811 L HA 0.242 4.587 4.340 0.010 0.000 0.275 811 L C 1.811 178.645 176.870 -0.060 0.000 1.099 811 L CA -0.464 54.347 54.840 -0.049 0.000 0.808 811 L CB 1.250 43.309 42.059 -0.000 0.000 1.149 811 L HN -0.124 nan 8.230 nan 0.000 0.442 812 L N 2.183 123.348 121.223 -0.097 0.000 2.017 812 L HA -0.127 4.219 4.340 0.010 0.000 0.208 812 L C -0.419 176.415 176.870 -0.060 0.000 1.073 812 L CA 1.480 56.267 54.840 -0.087 0.000 0.745 812 L CB -1.491 40.495 42.059 -0.121 0.000 0.894 812 L HN 0.588 nan 8.230 nan 0.000 0.432 813 P HA -0.167 nan 4.420 nan 0.000 0.216 813 P C 1.422 178.712 177.300 -0.016 0.000 1.153 813 P CA 1.030 64.115 63.100 -0.025 0.000 0.848 813 P CB -0.073 31.624 31.700 -0.004 0.000 0.787 814 Q N -0.092 119.700 119.800 -0.012 0.000 2.167 814 Q HA -0.171 4.175 4.340 0.010 0.000 0.202 814 Q C 1.959 177.946 176.000 -0.023 0.000 0.970 814 Q CA 1.421 57.216 55.803 -0.014 0.000 0.855 814 Q CB -1.273 27.457 28.738 -0.013 0.000 0.911 814 Q HN 0.463 nan 8.270 nan 0.000 0.438 815 Q N 0.542 120.324 119.800 -0.029 0.000 2.167 815 Q HA -0.006 4.340 4.340 0.010 0.000 0.202 815 Q C 2.090 178.076 176.000 -0.022 0.000 0.970 815 Q CA 1.266 57.051 55.803 -0.031 0.000 0.855 815 Q CB -0.168 28.548 28.738 -0.037 0.000 0.911 815 Q HN 0.509 nan 8.270 nan 0.000 0.438 816 A N 0.258 123.066 122.820 -0.020 0.000 1.902 816 A HA -0.184 4.142 4.320 0.010 0.000 0.217 816 A C 2.286 179.868 177.584 -0.004 0.000 1.181 816 A CA 1.220 53.250 52.037 -0.013 0.000 0.623 816 A CB -0.829 18.162 19.000 -0.015 0.000 0.818 816 A HN 0.472 nan 8.150 nan 0.000 0.443 817 C N -0.851 118.447 119.300 -0.003 0.000 2.440 817 C HA 0.012 4.478 4.460 0.010 0.000 0.278 817 C C 2.620 177.613 174.990 0.004 0.000 1.295 817 C CA 0.863 59.883 59.018 0.004 0.000 1.738 817 C CB -1.483 26.259 27.740 0.004 0.000 1.987 817 C HN 0.619 nan 8.230 nan 0.000 0.492 818 L N 0.234 121.452 121.223 -0.008 0.000 2.093 818 L HA -0.209 4.136 4.340 0.010 0.000 0.208 818 L C 2.768 179.641 176.870 0.006 0.000 1.085 818 L CA 1.488 56.322 54.840 -0.011 0.000 0.755 818 L CB -0.675 41.367 42.059 -0.028 0.000 0.904 818 L HN 0.440 nan 8.230 nan 0.000 0.435 819 Q N -0.719 119.083 119.800 0.005 0.000 2.124 819 Q HA -0.249 4.097 4.340 0.010 0.000 0.202 819 Q C 2.302 178.319 176.000 0.029 0.000 0.977 819 Q CA 1.543 57.353 55.803 0.013 0.000 0.850 819 Q CB -0.168 28.572 28.738 0.003 0.000 0.901 819 Q HN 0.467 nan 8.270 nan 0.000 0.429 820 M N 0.261 119.879 119.600 0.030 0.000 2.144 820 M HA -0.208 4.277 4.480 0.010 0.000 0.260 820 M C 1.403 177.753 176.300 0.084 0.000 1.067 820 M CA 1.465 56.791 55.300 0.044 0.000 1.095 820 M CB 0.132 32.755 32.600 0.038 0.000 1.365 820 M HN 0.210 nan 8.290 nan 0.000 0.406 821 L N -1.210 120.069 121.223 0.094 0.000 2.567 821 L HA 0.200 4.546 4.340 0.010 0.000 0.225 821 L C 1.258 178.242 176.870 0.191 0.000 1.119 821 L CA 0.349 55.292 54.840 0.171 0.000 0.871 821 L CB -0.191 41.911 42.059 0.072 0.000 1.036 821 L HN 0.605 nan 8.230 nan 0.000 0.459 822 G N 0.870 109.734 108.800 0.107 0.000 2.160 822 G HA2 -0.261 3.705 3.960 0.010 0.000 0.251 822 G HA3 -0.261 3.705 3.960 0.010 0.000 0.251 822 G C 0.569 175.510 174.900 0.068 0.000 1.008 822 G CA 0.412 45.566 45.100 0.089 0.000 0.724 822 G HN 0.370 nan 8.290 nan 0.000 0.514 823 V N -3.339 116.598 119.914 0.038 0.000 3.166 823 V HA 0.488 4.614 4.120 0.010 0.000 0.332 823 V C 0.650 176.735 176.094 -0.014 0.000 1.434 823 V CA 0.301 62.606 62.300 0.008 0.000 1.121 823 V CB 0.851 32.666 31.823 -0.014 0.000 1.062 823 V HN 0.410 nan 8.190 nan 0.000 0.489 824 Q N 2.050 121.844 119.800 -0.010 0.000 2.311 824 Q HA 0.445 4.791 4.340 0.010 0.000 0.272 824 Q C 0.863 176.845 176.000 -0.030 0.000 1.012 824 Q CA 1.869 57.658 55.803 -0.023 0.000 0.891 824 Q CB 0.927 29.654 28.738 -0.018 0.000 1.201 824 Q HN 1.139 nan 8.270 nan 0.000 0.391 825 G N 2.876 111.649 108.800 -0.046 0.000 2.645 825 G HA2 -0.237 3.728 3.960 0.010 0.000 0.246 825 G HA3 -0.237 3.728 3.960 0.010 0.000 0.246 825 G C -0.531 174.330 174.900 -0.064 0.000 1.322 825 G CA -0.193 44.874 45.100 -0.055 0.000 0.898 825 G HN 1.072 nan 8.290 nan 0.000 0.573 826 A N -1.170 121.609 122.820 -0.069 0.000 2.425 826 A HA 0.486 4.812 4.320 0.010 0.000 0.249 826 A C 0.888 178.453 177.584 -0.032 0.000 1.084 826 A CA 0.825 52.816 52.037 -0.076 0.000 0.781 826 A CB 0.538 19.492 19.000 -0.077 0.000 1.019 826 A HN 2.287 nan 8.150 nan 0.000 0.490 827 C N 4.384 123.671 119.300 -0.022 0.000 2.192 827 C HA 0.418 4.884 4.460 0.010 0.000 0.337 827 C C 1.530 176.537 174.990 0.028 0.000 1.103 827 C CA -0.937 58.084 59.018 0.005 0.000 1.581 827 C CB -1.721 26.024 27.740 0.009 0.000 2.070 827 C HN 0.983 nan 8.230 nan 0.000 0.485 828 K N 3.349 123.767 120.400 0.031 0.000 2.020 828 K HA -0.180 4.146 4.320 0.010 0.000 0.212 828 K C 1.492 178.121 176.600 0.049 0.000 1.050 828 K CA 2.464 58.778 56.287 0.046 0.000 0.929 828 K CB -0.388 32.133 32.500 0.035 0.000 0.714 828 K HN 0.804 nan 8.250 nan 0.000 0.443 829 D N -0.696 119.726 120.400 0.037 0.000 2.310 829 D HA -0.130 4.516 4.640 0.010 0.000 0.212 829 D C -0.127 176.196 176.300 0.039 0.000 0.965 829 D CA 0.694 54.714 54.000 0.035 0.000 0.879 829 D CB -0.242 40.574 40.800 0.027 0.000 0.921 829 D HN 0.248 nan 8.370 nan 0.000 0.510 830 N N 0.354 119.081 118.700 0.045 0.000 2.932 830 N HA 0.186 4.932 4.740 0.010 0.000 0.242 830 N C -3.063 172.481 175.510 0.058 0.000 1.351 830 N CA -1.286 51.794 53.050 0.049 0.000 0.785 830 N CB 1.381 39.890 38.487 0.037 0.000 1.501 830 N HN -0.283 nan 8.380 nan 0.000 0.584 831 P HA 0.187 nan 4.420 nan 0.000 0.262 831 P C 0.874 178.216 177.300 0.070 0.000 1.182 831 P CA 1.184 64.350 63.100 0.109 0.000 0.761 831 P CB 0.536 32.382 31.700 0.244 0.000 0.795 832 G N 2.914 111.726 108.800 0.020 0.000 2.234 832 G HA2 -0.295 3.671 3.960 0.010 0.000 0.235 832 G HA3 -0.295 3.671 3.960 0.010 0.000 0.235 832 G C 1.198 176.099 174.900 0.002 0.000 0.997 832 G CA 0.458 45.563 45.100 0.008 0.000 0.623 832 G HN 0.523 nan 8.290 nan 0.000 0.514 833 E N 1.199 121.406 120.200 0.010 0.000 2.150 833 E HA -0.022 4.334 4.350 0.010 0.000 0.193 833 E C 2.219 178.818 176.600 -0.001 0.000 0.985 833 E CA 1.824 58.230 56.400 0.010 0.000 0.814 833 E CB -0.290 29.422 29.700 0.021 0.000 0.752 833 E HN 0.499 nan 8.360 nan 0.000 0.466 834 N N 0.041 118.734 118.700 -0.011 0.000 2.142 834 N HA -0.077 4.669 4.740 0.010 0.000 0.186 834 N C 1.500 176.987 175.510 -0.039 0.000 1.023 834 N CA 1.489 54.527 53.050 -0.021 0.000 0.852 834 N CB -0.544 37.926 38.487 -0.028 0.000 0.998 834 N HN 0.289 nan 8.380 nan 0.000 0.424 835 A N 1.254 124.047 122.820 -0.045 0.000 1.898 835 A HA -0.072 4.254 4.320 0.010 0.000 0.216 835 A C 2.223 179.781 177.584 -0.042 0.000 1.181 835 A CA 1.060 53.066 52.037 -0.053 0.000 0.620 835 A CB -0.364 18.604 19.000 -0.053 0.000 0.819 835 A HN 0.210 nan 8.150 nan 0.000 0.442 836 R N -1.076 119.408 120.500 -0.027 0.000 2.081 836 R HA -0.179 4.167 4.340 0.010 0.000 0.235 836 R C 2.476 178.754 176.300 -0.037 0.000 1.131 836 R CA 1.664 57.751 56.100 -0.022 0.000 0.960 836 R CB -0.249 30.047 30.300 -0.007 0.000 0.856 836 R HN 0.632 nan 8.270 nan 0.000 0.436 837 Q N 0.928 120.704 119.800 -0.040 0.000 2.119 837 Q HA -0.132 4.214 4.340 0.010 0.000 0.201 837 Q C 1.862 177.778 176.000 -0.139 0.000 0.972 837 Q CA 1.249 57.011 55.803 -0.068 0.000 0.847 837 Q CB -0.203 28.519 28.738 -0.026 0.000 0.903 837 Q HN 0.223 nan 8.270 nan 0.000 0.433 838 L N 0.042 121.199 121.223 -0.110 0.000 2.093 838 L HA 0.041 4.387 4.340 0.010 0.000 0.208 838 L C 2.040 178.852 176.870 -0.098 0.000 1.085 838 L CA 2.119 56.885 54.840 -0.124 0.000 0.755 838 L CB -1.093 40.909 42.059 -0.095 0.000 0.904 838 L HN 0.252 nan 8.230 nan 0.000 0.435 839 A N -0.549 122.232 122.820 -0.063 0.000 1.930 839 A HA -0.193 4.133 4.320 0.010 0.000 0.217 839 A C 2.424 179.980 177.584 -0.047 0.000 1.175 839 A CA 1.583 53.603 52.037 -0.028 0.000 0.627 839 A CB -0.491 18.502 19.000 -0.012 0.000 0.815 839 A HN 0.479 nan 8.150 nan 0.000 0.443 840 R N -0.646 119.808 120.500 -0.077 0.000 2.096 840 R HA -0.036 4.310 4.340 0.010 0.000 0.235 840 R C 1.945 178.165 176.300 -0.134 0.000 1.127 840 R CA 1.536 57.585 56.100 -0.085 0.000 0.968 840 R CB -0.459 29.795 30.300 -0.076 0.000 0.861 840 R HN 0.577 nan 8.270 nan 0.000 0.440 841 I N 0.049 120.481 120.570 -0.231 0.000 2.226 841 I HA -0.260 3.916 4.170 0.010 0.000 0.245 841 I C 2.243 178.277 176.117 -0.138 0.000 1.100 841 I CA 1.059 62.182 61.300 -0.294 0.000 1.374 841 I CB -0.222 37.512 38.000 -0.444 0.000 1.057 841 I HN -0.030 nan 8.210 nan 0.000 0.413 842 V N 0.006 119.872 119.914 -0.081 0.000 2.287 842 V HA -0.374 3.752 4.120 0.010 0.000 0.248 842 V C 2.592 178.668 176.094 -0.030 0.000 1.053 842 V CA 2.081 64.368 62.300 -0.022 0.000 1.027 842 V CB -0.521 31.333 31.823 0.052 0.000 0.646 842 V HN 0.648 nan 8.190 nan 0.000 0.447 843 C N 0.679 119.963 119.300 -0.028 0.000 2.429 843 C HA -0.071 4.394 4.460 0.010 0.000 0.277 843 C C 2.935 177.910 174.990 -0.025 0.000 1.262 843 C CA 1.000 60.006 59.018 -0.020 0.000 1.733 843 C CB -1.524 26.208 27.740 -0.014 0.000 2.010 843 C HN 0.662 nan 8.230 nan 0.000 0.483 844 G N -0.771 108.009 108.800 -0.034 0.000 2.408 844 G HA2 -0.133 3.833 3.960 0.010 0.000 0.217 844 G HA3 -0.133 3.833 3.960 0.010 0.000 0.217 844 G C 1.755 176.644 174.900 -0.018 0.000 1.150 844 G CA 1.533 46.620 45.100 -0.022 0.000 0.776 844 G HN 0.547 nan 8.290 nan 0.000 0.542 845 T N 0.791 115.327 114.554 -0.030 0.000 2.857 845 T HA -0.050 4.306 4.350 0.010 0.000 0.266 845 T C 2.514 177.191 174.700 -0.039 0.000 1.048 845 T CA 0.903 62.986 62.100 -0.027 0.000 1.139 845 T CB -0.108 68.741 68.868 -0.032 0.000 0.874 845 T HN 0.053 nan 8.240 nan 0.000 0.455 846 V N 1.748 121.634 119.914 -0.046 0.000 2.343 846 V HA -0.194 3.932 4.120 0.010 0.000 0.247 846 V C 2.443 178.524 176.094 -0.020 0.000 1.051 846 V CA 1.789 64.056 62.300 -0.055 0.000 1.036 846 V CB -0.562 31.235 31.823 -0.043 0.000 0.654 846 V HN 0.485 nan 8.190 nan 0.000 0.451 847 M N -0.173 119.418 119.600 -0.013 0.000 2.117 847 M HA -0.164 4.322 4.480 0.010 0.000 0.262 847 M C 2.154 178.455 176.300 0.001 0.000 1.065 847 M CA 2.168 57.463 55.300 -0.009 0.000 1.114 847 M CB -0.282 32.303 32.600 -0.025 0.000 1.361 847 M HN 0.343 nan 8.290 nan 0.000 0.408 848 A N 0.077 122.898 122.820 0.001 0.000 1.908 848 A HA -0.078 4.248 4.320 0.010 0.000 0.218 848 A C 2.269 179.873 177.584 0.034 0.000 1.181 848 A CA 1.899 53.943 52.037 0.012 0.000 0.627 848 A CB -1.694 17.313 19.000 0.011 0.000 0.818 848 A HN 0.636 nan 8.150 nan 0.000 0.445 849 G N -0.629 108.193 108.800 0.036 0.000 2.418 849 G HA2 -0.179 3.787 3.960 0.010 0.000 0.217 849 G HA3 -0.179 3.787 3.960 0.010 0.000 0.217 849 G C 1.403 176.460 174.900 0.262 0.000 1.158 849 G CA 0.953 46.127 45.100 0.123 0.000 0.771 849 G HN 0.477 nan 8.290 nan 0.000 0.545 850 E N 0.151 120.446 120.200 0.157 0.000 2.051 850 E HA -0.093 4.263 4.350 0.010 0.000 0.192 850 E C 2.571 179.203 176.600 0.054 0.000 0.991 850 E CA 0.487 56.962 56.400 0.125 0.000 0.799 850 E CB -0.472 29.272 29.700 0.072 0.000 0.748 850 E HN 0.276 nan 8.360 nan 0.000 0.449 851 L N 1.084 122.328 121.223 0.035 0.000 1.989 851 L HA -0.171 4.175 4.340 0.010 0.000 0.211 851 L C 2.551 179.427 176.870 0.010 0.000 1.071 851 L CA 1.754 56.601 54.840 0.012 0.000 0.749 851 L CB -1.209 40.854 42.059 0.006 0.000 0.890 851 L HN 0.045 nan 8.230 nan 0.000 0.431 852 S N -1.365 114.349 115.700 0.024 0.000 2.368 852 S HA -0.136 4.340 4.470 0.010 0.000 0.224 852 S C 1.958 176.545 174.600 -0.022 0.000 1.029 852 S CA 1.231 59.438 58.200 0.012 0.000 0.988 852 S CB -0.346 62.869 63.200 0.025 0.000 0.838 852 S HN 0.337 nan 8.310 nan 0.000 0.462 853 L N 1.765 122.953 121.223 -0.058 0.000 2.027 853 L HA 0.056 4.402 4.340 0.010 0.000 0.206 853 L C 2.211 179.016 176.870 -0.108 0.000 1.074 853 L CA 1.908 56.644 54.840 -0.174 0.000 0.745 853 L CB -0.721 41.030 42.059 -0.513 0.000 0.898 853 L HN 0.285 nan 8.230 nan 0.000 0.433 854 M N -0.492 119.065 119.600 -0.071 0.000 2.213 854 M HA -0.133 4.353 4.480 0.010 0.000 0.263 854 M C 2.371 178.644 176.300 -0.046 0.000 1.062 854 M CA 1.679 56.950 55.300 -0.049 0.000 1.105 854 M CB -1.663 30.922 32.600 -0.024 0.000 1.385 854 M HN 0.477 nan 8.290 nan 0.000 0.417 855 A N 0.156 122.953 122.820 -0.038 0.000 1.898 855 A HA 0.087 4.413 4.320 0.010 0.000 0.216 855 A C 2.448 179.991 177.584 -0.070 0.000 1.181 855 A CA 1.800 53.812 52.037 -0.041 0.000 0.620 855 A CB -0.802 18.189 19.000 -0.016 0.000 0.819 855 A HN 0.459 nan 8.150 nan 0.000 0.442 856 A N -0.230 122.565 122.820 -0.043 0.000 1.933 856 A HA -0.030 4.296 4.320 0.010 0.000 0.218 856 A C 2.151 179.692 177.584 -0.072 0.000 1.175 856 A CA 1.479 53.500 52.037 -0.026 0.000 0.628 856 A CB -0.567 18.455 19.000 0.037 0.000 0.814 856 A HN 0.465 nan 8.150 nan 0.000 0.444 857 L N -0.945 120.242 121.223 -0.061 0.000 2.093 857 L HA -0.148 4.198 4.340 0.010 0.000 0.208 857 L C 3.069 179.891 176.870 -0.081 0.000 1.085 857 L CA 0.951 55.757 54.840 -0.058 0.000 0.755 857 L CB -0.468 41.561 42.059 -0.050 0.000 0.904 857 L HN 0.429 nan 8.230 nan 0.000 0.435 858 A N -0.081 122.684 122.820 -0.091 0.000 1.930 858 A HA -0.092 4.234 4.320 0.010 0.000 0.217 858 A C 2.373 179.872 177.584 -0.141 0.000 1.175 858 A CA 1.638 53.620 52.037 -0.091 0.000 0.627 858 A CB -0.551 18.407 19.000 -0.071 0.000 0.815 858 A HN 0.383 nan 8.150 nan 0.000 0.443 859 A N -1.945 120.721 122.820 -0.255 0.000 2.178 859 A HA 0.417 4.743 4.320 0.010 0.000 0.211 859 A C 1.712 179.025 177.584 -0.453 0.000 1.157 859 A CA 1.188 52.960 52.037 -0.441 0.000 0.780 859 A CB -0.784 17.728 19.000 -0.814 0.000 0.828 859 A HN 1.917 nan 8.150 nan 0.000 0.476 860 G N -1.047 107.595 108.800 -0.262 0.000 2.171 860 G HA2 -0.267 3.699 3.960 0.010 0.000 0.238 860 G HA3 -0.267 3.699 3.960 0.010 0.000 0.238 860 G C 0.189 175.141 174.900 0.086 0.000 1.039 860 G CA 0.589 45.645 45.100 -0.073 0.000 0.759 860 G HN 0.809 nan 8.290 nan 0.000 0.501 861 H N -1.426 117.652 119.070 0.013 0.000 2.586 861 H HA 0.318 4.880 4.556 0.010 0.000 0.273 861 H C 2.399 177.760 175.328 0.056 0.000 0.997 861 H CA 0.003 56.066 56.048 0.025 0.000 1.177 861 H CB 0.588 30.363 29.762 0.022 0.000 1.471 861 H HN 0.324 nan 8.280 nan 0.000 0.538 862 L N 0.719 122.040 121.223 0.163 0.000 1.955 862 L HA -0.207 4.139 4.340 0.010 0.000 0.213 862 L C 2.065 178.980 176.870 0.075 0.000 1.072 862 L CA 1.530 56.485 54.840 0.192 0.000 0.755 862 L CB -0.511 41.604 42.059 0.093 0.000 0.888 862 L HN 0.056 nan 8.230 nan 0.000 0.432 863 V N -0.162 119.739 119.914 -0.023 0.000 2.255 863 V HA -0.353 3.773 4.120 0.010 0.000 0.247 863 V C 2.371 178.447 176.094 -0.031 0.000 1.051 863 V CA 2.334 64.581 62.300 -0.087 0.000 1.018 863 V CB -0.941 30.849 31.823 -0.054 0.000 0.641 863 V HN 0.492 nan 8.190 nan 0.000 0.445 864 K N 0.904 121.318 120.400 0.023 0.000 2.589 864 K HA -0.142 4.183 4.320 0.010 0.000 0.195 864 K C 1.890 178.515 176.600 0.042 0.000 1.042 864 K CA 1.487 57.788 56.287 0.023 0.000 0.940 864 K CB -0.240 32.268 32.500 0.013 0.000 0.776 864 K HN 0.742 nan 8.250 nan 0.000 0.487 865 S N -0.723 115.043 115.700 0.110 0.000 3.039 865 S HA 0.030 4.506 4.470 0.010 0.000 0.251 865 S C 0.727 175.452 174.600 0.207 0.000 1.064 865 S CA -0.590 57.701 58.200 0.152 0.000 0.822 865 S CB -0.172 63.121 63.200 0.156 0.000 0.802 865 S HN 0.316 nan 8.310 nan 0.000 0.519 866 H N 0.000 119.073 119.070 0.005 0.000 2.539 866 H HA 0.000 4.562 4.556 0.010 0.000 0.296 866 H CA 0.000 56.051 56.048 0.005 0.000 1.023 866 H CB 0.000 29.768 29.762 0.011 0.000 1.292 866 H HN 0.000 nan 8.280 nan 0.000 0.496