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 1hwi_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 SLMAALAAG 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 0.000 176.870 176.870 0.001 0.000 1.165 462 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 462 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 463 S N -1.665 114.035 115.700 0.000 0.000 2.537 463 S HA 0.376 4.853 4.470 0.011 0.000 0.301 463 S C 0.299 174.899 174.600 -0.000 0.000 1.092 463 S CA -0.587 57.614 58.200 0.002 0.000 1.048 463 S CB 2.061 65.262 63.200 0.002 0.000 1.053 463 S HN 0.057 nan 8.310 nan 0.000 0.501 464 D N 2.164 122.565 120.400 0.001 0.000 2.158 464 D HA -0.090 4.557 4.640 0.011 0.000 0.197 464 D C 2.114 178.409 176.300 -0.008 0.000 0.995 464 D CA 2.045 56.043 54.000 -0.004 0.000 0.846 464 D CB -0.624 40.174 40.800 -0.003 0.000 0.941 464 D HN 0.738 nan 8.370 nan 0.000 0.456 465 A N 0.559 123.375 122.820 -0.006 0.000 1.930 465 A HA -0.182 4.144 4.320 0.011 0.000 0.217 465 A C 2.079 179.660 177.584 -0.006 0.000 1.175 465 A CA 1.441 53.473 52.037 -0.008 0.000 0.627 465 A CB -0.436 18.560 19.000 -0.006 0.000 0.815 465 A HN 0.200 nan 8.150 nan 0.000 0.443 466 E N -0.190 120.008 120.200 -0.003 0.000 2.047 466 E HA -0.113 4.244 4.350 0.011 0.000 0.191 466 E C 1.866 178.467 176.600 0.001 0.000 0.987 466 E CA 1.205 57.605 56.400 -0.000 0.000 0.799 466 E CB -0.283 29.418 29.700 0.000 0.000 0.752 466 E HN 0.674 nan 8.360 nan 0.000 0.449 467 I N 1.059 121.628 120.570 -0.002 0.000 2.208 467 I HA -0.300 3.877 4.170 0.011 0.000 0.245 467 I C 2.355 178.469 176.117 -0.004 0.000 1.097 467 I CA 1.125 62.423 61.300 -0.003 0.000 1.363 467 I CB -0.272 37.723 38.000 -0.007 0.000 1.051 467 I HN 0.142 nan 8.210 nan 0.000 0.413 468 I N 0.220 120.784 120.570 -0.010 0.000 2.226 468 I HA -0.312 3.865 4.170 0.011 0.000 0.245 468 I C 2.680 178.788 176.117 -0.015 0.000 1.100 468 I CA 1.314 62.604 61.300 -0.017 0.000 1.374 468 I CB -0.289 37.699 38.000 -0.021 0.000 1.057 468 I HN 0.290 nan 8.210 nan 0.000 0.413 469 Q N 1.045 120.840 119.800 -0.008 0.000 2.124 469 Q HA -0.219 4.127 4.340 0.011 0.000 0.202 469 Q C 2.028 178.031 176.000 0.004 0.000 0.977 469 Q CA 1.684 57.483 55.803 -0.007 0.000 0.850 469 Q CB -0.329 28.408 28.738 -0.002 0.000 0.901 469 Q HN 0.394 nan 8.270 nan 0.000 0.429 470 L N -0.793 120.446 121.223 0.026 0.000 2.056 470 L HA -0.085 4.261 4.340 0.011 0.000 0.207 470 L C 2.086 179.008 176.870 0.086 0.000 1.078 470 L CA 1.359 56.247 54.840 0.080 0.000 0.749 470 L CB -0.579 41.520 42.059 0.066 0.000 0.901 470 L HN 0.149 nan 8.230 nan 0.000 0.433 471 V N -0.048 119.880 119.914 0.023 0.000 2.307 471 V HA -0.298 3.828 4.120 0.011 0.000 0.245 471 V C 2.032 178.087 176.094 -0.065 0.000 1.045 471 V CA 2.212 64.507 62.300 -0.010 0.000 1.024 471 V CB -0.867 30.941 31.823 -0.025 0.000 0.651 471 V HN 0.558 nan 8.190 nan 0.000 0.449 472 N N 0.372 119.035 118.700 -0.063 0.000 2.520 472 N HA -0.050 4.697 4.740 0.011 0.000 0.185 472 N C 1.371 176.798 175.510 -0.137 0.000 1.068 472 N CA 0.757 53.757 53.050 -0.083 0.000 0.911 472 N CB -0.184 38.269 38.487 -0.056 0.000 0.961 472 N HN 0.484 nan 8.380 nan 0.000 0.446 473 A N 1.047 123.748 122.820 -0.198 0.000 2.265 473 A HA 0.018 4.345 4.320 0.011 0.000 0.213 473 A C -0.020 177.155 177.584 -0.681 0.000 1.255 473 A CA 0.139 51.967 52.037 -0.348 0.000 0.862 473 A CB 0.049 18.899 19.000 -0.251 0.000 0.852 473 A HN 0.035 nan 8.150 nan 0.000 0.484 474 K N 0.066 120.209 120.400 -0.428 0.000 3.619 474 K HA -0.181 4.146 4.320 0.011 0.000 0.275 474 K C -0.199 176.190 176.600 -0.352 0.000 0.993 474 K CA 1.098 57.196 56.287 -0.316 0.000 0.787 474 K CB -2.017 30.360 32.500 -0.206 0.000 1.431 474 K HN 0.787 nan 8.250 nan 0.000 0.451 475 H N -1.235 117.811 119.070 -0.040 0.000 2.573 475 H HA 0.315 4.877 4.556 0.011 0.000 0.236 475 H C 0.444 175.734 175.328 -0.063 0.000 0.907 475 H CA 0.410 56.431 56.048 -0.043 0.000 1.058 475 H CB 0.675 30.414 29.762 -0.038 0.000 1.417 475 H HN 0.200 nan 8.280 nan 0.000 0.425 476 I N 1.890 122.479 120.570 0.032 0.000 2.533 476 I HA 0.331 4.508 4.170 0.011 0.000 0.290 476 I C -2.453 173.583 176.117 -0.135 0.000 1.056 476 I CA -1.915 59.348 61.300 -0.062 0.000 1.057 476 I CB 2.376 40.343 38.000 -0.056 0.000 1.240 476 I HN -0.159 nan 8.210 nan 0.000 0.423 477 P HA 0.237 nan 4.420 nan 0.000 0.275 477 P C 0.392 177.504 177.300 -0.313 0.000 1.228 477 P CA -0.393 62.516 63.100 -0.320 0.000 0.786 477 P CB 1.072 32.393 31.700 -0.632 0.000 0.927 478 A N 2.426 125.159 122.820 -0.145 0.000 2.076 478 A HA -0.229 4.098 4.320 0.011 0.000 0.220 478 A C 1.748 179.319 177.584 -0.021 0.000 1.160 478 A CA 1.706 53.704 52.037 -0.065 0.000 0.653 478 A CB -1.609 17.387 19.000 -0.008 0.000 0.801 478 A HN 0.770 nan 8.150 nan 0.000 0.455 479 Y N 0.534 120.831 120.300 -0.005 0.000 2.373 479 Y HA 0.072 4.629 4.550 0.011 0.000 0.293 479 Y C 1.276 177.179 175.900 0.005 0.000 1.129 479 Y CA 0.972 59.071 58.100 -0.002 0.000 1.226 479 Y CB -0.397 38.063 38.460 0.001 0.000 1.000 479 Y HN 0.353 nan 8.280 nan 0.000 0.549 480 K N 0.829 121.124 120.400 -0.174 0.000 2.994 480 K HA 0.300 4.626 4.320 0.011 0.000 0.231 480 K C 0.581 177.150 176.600 -0.051 0.000 1.174 480 K CA 0.003 56.255 56.287 -0.058 0.000 1.221 480 K CB -0.150 32.263 32.500 -0.145 0.000 1.166 480 K HN 0.392 nan 8.250 nan 0.000 0.453 481 L N 0.566 121.776 121.223 -0.022 0.000 2.095 481 L HA -0.099 4.247 4.340 0.011 0.000 0.204 481 L C 1.761 178.630 176.870 -0.002 0.000 1.080 481 L CA 1.246 56.073 54.840 -0.021 0.000 0.759 481 L CB 0.018 42.066 42.059 -0.019 0.000 0.914 481 L HN 0.350 nan 8.230 nan 0.000 0.439 482 E N -0.412 119.805 120.200 0.029 0.000 2.153 482 E HA -0.194 4.163 4.350 0.011 0.000 0.194 482 E C 1.787 178.395 176.600 0.013 0.000 0.988 482 E CA 1.648 58.072 56.400 0.039 0.000 0.811 482 E CB -0.163 29.616 29.700 0.133 0.000 0.746 482 E HN 0.461 nan 8.360 nan 0.000 0.466 483 T N -1.829 112.740 114.554 0.024 0.000 3.284 483 T HA 0.037 4.393 4.350 0.011 0.000 0.252 483 T C 1.043 175.739 174.700 -0.007 0.000 1.144 483 T CA 0.338 62.446 62.100 0.014 0.000 1.021 483 T CB 0.040 68.924 68.868 0.027 0.000 0.984 483 T HN -0.048 nan 8.240 nan 0.000 0.545 484 L N -0.806 120.407 121.223 -0.017 0.000 2.854 484 L HA 0.570 4.916 4.340 0.011 0.000 0.249 484 L C 0.387 177.240 176.870 -0.027 0.000 1.091 484 L CA 0.208 55.035 54.840 -0.022 0.000 0.935 484 L CB 0.476 42.520 42.059 -0.024 0.000 1.367 484 L HN 0.305 nan 8.230 nan 0.000 0.524 485 I N -0.639 119.911 120.570 -0.034 0.000 2.577 485 I HA 0.230 4.406 4.170 0.011 0.000 0.305 485 I C 0.440 176.518 176.117 -0.064 0.000 0.986 485 I CA -0.439 60.837 61.300 -0.039 0.000 1.189 485 I CB 1.438 39.420 38.000 -0.030 0.000 1.355 485 I HN -0.090 nan 8.210 nan 0.000 0.476 486 E N 2.671 122.839 120.200 -0.055 0.000 2.338 486 E HA 0.163 4.519 4.350 0.011 0.000 0.231 486 E C -0.726 175.827 176.600 -0.078 0.000 1.231 486 E CA -0.024 56.335 56.400 -0.068 0.000 1.490 486 E CB 0.077 29.754 29.700 -0.039 0.000 1.360 486 E HN 0.582 nan 8.360 nan 0.000 0.435 487 T N -1.932 112.554 114.554 -0.113 0.000 3.802 487 T HA 0.096 4.453 4.350 0.011 0.000 0.397 487 T C 0.056 174.717 174.700 -0.064 0.000 1.404 487 T CA -0.550 61.502 62.100 -0.080 0.000 1.151 487 T CB -0.030 68.843 68.868 0.008 0.000 1.329 487 T HN 0.275 nan 8.240 nan 0.000 0.474 488 H N 2.027 121.150 119.070 0.088 0.000 2.321 488 H HA 0.030 4.592 4.556 0.011 0.000 0.300 488 H C 2.050 177.411 175.328 0.055 0.000 1.087 488 H CA 2.111 58.210 56.048 0.086 0.000 1.319 488 H CB 0.309 30.173 29.762 0.169 0.000 1.379 488 H HN 0.725 nan 8.280 nan 0.000 0.501 489 E N 0.888 121.264 120.200 0.293 0.000 2.209 489 E HA -0.224 4.132 4.350 0.011 0.000 0.196 489 E C 2.275 178.986 176.600 0.185 0.000 0.993 489 E CA 0.667 57.233 56.400 0.277 0.000 0.819 489 E CB 0.082 29.991 29.700 0.349 0.000 0.745 489 E HN 0.338 nan 8.360 nan 0.000 0.477 490 R N -0.572 120.002 120.500 0.123 0.000 2.093 490 R HA -0.047 4.300 4.340 0.011 0.000 0.224 490 R C 2.332 178.652 176.300 0.033 0.000 1.101 490 R CA 1.126 57.275 56.100 0.082 0.000 0.979 490 R CB -0.306 30.025 30.300 0.052 0.000 0.877 490 R HN 0.210 nan 8.270 nan 0.000 0.441 491 G N 0.114 108.923 108.800 0.016 0.000 2.418 491 G HA2 -0.208 3.758 3.960 0.011 0.000 0.217 491 G HA3 -0.208 3.758 3.960 0.011 0.000 0.217 491 G C 1.354 176.225 174.900 -0.048 0.000 1.158 491 G CA 0.894 45.987 45.100 -0.011 0.000 0.771 491 G HN 0.196 nan 8.290 nan 0.000 0.545 492 V N 0.809 120.674 119.914 -0.081 0.000 2.295 492 V HA -0.195 3.932 4.120 0.011 0.000 0.246 492 V C 3.018 179.011 176.094 -0.169 0.000 1.049 492 V CA 2.247 64.457 62.300 -0.150 0.000 1.024 492 V CB -0.590 31.084 31.823 -0.248 0.000 0.648 492 V HN 0.492 nan 8.190 nan 0.000 0.447 493 S N -0.290 115.349 115.700 -0.101 0.000 2.359 493 S HA -0.192 4.284 4.470 0.011 0.000 0.224 493 S C 1.926 176.435 174.600 -0.153 0.000 1.035 493 S CA 2.000 60.088 58.200 -0.187 0.000 1.018 493 S CB -0.387 62.848 63.200 0.058 0.000 0.876 493 S HN 0.512 nan 8.310 nan 0.000 0.448 494 I N 0.800 121.323 120.570 -0.079 0.000 2.252 494 I HA -0.136 4.041 4.170 0.011 0.000 0.245 494 I C 2.818 178.888 176.117 -0.080 0.000 1.102 494 I CA 1.371 62.632 61.300 -0.065 0.000 1.385 494 I CB -0.391 37.586 38.000 -0.038 0.000 1.064 494 I HN 0.313 nan 8.210 nan 0.000 0.414 495 R N 1.198 121.647 120.500 -0.086 0.000 2.096 495 R HA -0.154 4.193 4.340 0.011 0.000 0.235 495 R C 2.442 178.683 176.300 -0.098 0.000 1.127 495 R CA 1.341 57.394 56.100 -0.077 0.000 0.968 495 R CB -0.062 30.198 30.300 -0.066 0.000 0.861 495 R HN 0.254 nan 8.270 nan 0.000 0.440 496 R N -0.054 120.354 120.500 -0.153 0.000 2.081 496 R HA -0.149 4.197 4.340 0.011 0.000 0.235 496 R C 2.458 178.680 176.300 -0.130 0.000 1.131 496 R CA 2.022 58.017 56.100 -0.174 0.000 0.960 496 R CB -0.225 29.891 30.300 -0.306 0.000 0.856 496 R HN 0.400 nan 8.270 nan 0.000 0.436 497 Q N 0.436 120.163 119.800 -0.121 0.000 2.084 497 Q HA -0.133 4.213 4.340 0.011 0.000 0.202 497 Q C 2.233 178.195 176.000 -0.063 0.000 0.978 497 Q CA 1.262 57.015 55.803 -0.084 0.000 0.844 497 Q CB -0.122 28.575 28.738 -0.070 0.000 0.898 497 Q HN 0.340 nan 8.270 nan 0.000 0.426 498 L N 0.042 121.230 121.223 -0.059 0.000 2.046 498 L HA -0.203 4.143 4.340 0.011 0.000 0.208 498 L C 2.337 179.182 176.870 -0.042 0.000 1.077 498 L CA 0.572 55.384 54.840 -0.046 0.000 0.747 498 L CB -0.382 41.652 42.059 -0.042 0.000 0.896 498 L HN 0.269 nan 8.230 nan 0.000 0.432 499 L N -0.699 120.496 121.223 -0.048 0.000 2.046 499 L HA -0.169 4.177 4.340 0.011 0.000 0.208 499 L C 2.600 179.446 176.870 -0.040 0.000 1.077 499 L CA 1.680 56.495 54.840 -0.041 0.000 0.747 499 L CB -0.539 41.492 42.059 -0.047 0.000 0.896 499 L HN 0.089 nan 8.230 nan 0.000 0.432 500 S N 0.362 116.032 115.700 -0.050 0.000 2.374 500 S HA -0.272 4.205 4.470 0.011 0.000 0.227 500 S C 1.689 176.269 174.600 -0.033 0.000 1.037 500 S CA 1.966 60.139 58.200 -0.045 0.000 1.024 500 S CB -0.475 62.693 63.200 -0.054 0.000 0.861 500 S HN 0.693 nan 8.310 nan 0.000 0.456 501 K N 1.090 121.471 120.400 -0.032 0.000 2.504 501 K HA 0.043 4.369 4.320 0.011 0.000 0.195 501 K C 1.232 177.819 176.600 -0.021 0.000 1.036 501 K CA 0.937 57.209 56.287 -0.026 0.000 0.984 501 K CB -0.101 32.383 32.500 -0.026 0.000 0.788 501 K HN 0.203 nan 8.250 nan 0.000 0.488 502 K N 0.796 121.183 120.400 -0.021 0.000 2.358 502 K HA 0.231 4.557 4.320 0.011 0.000 0.197 502 K C -0.048 176.543 176.600 -0.014 0.000 1.025 502 K CA -0.144 56.133 56.287 -0.017 0.000 1.104 502 K CB 0.304 32.795 32.500 -0.015 0.000 0.855 502 K HN 0.078 nan 8.250 nan 0.000 0.531 503 L N 0.974 122.187 121.223 -0.016 0.000 2.343 503 L HA 0.132 4.479 4.340 0.011 0.000 0.275 503 L C 1.608 178.472 176.870 -0.010 0.000 1.056 503 L CA -0.416 54.416 54.840 -0.013 0.000 0.804 503 L CB 1.621 43.671 42.059 -0.015 0.000 1.203 503 L HN 0.065 nan 8.230 nan 0.000 0.440 504 S N -0.023 115.672 115.700 -0.007 0.000 2.447 504 S HA -0.114 4.362 4.470 0.011 0.000 0.233 504 S C 0.617 175.214 174.600 -0.005 0.000 1.006 504 S CA 0.677 58.874 58.200 -0.006 0.000 0.957 504 S CB -0.110 63.087 63.200 -0.004 0.000 0.773 504 S HN 0.645 nan 8.310 nan 0.000 0.507 505 E N 1.245 121.441 120.200 -0.005 0.000 2.518 505 E HA 0.458 4.814 4.350 0.011 0.000 0.240 505 E C -2.465 174.130 176.600 -0.009 0.000 0.996 505 E CA -2.570 53.828 56.400 -0.004 0.000 0.768 505 E CB 1.491 31.192 29.700 0.002 0.000 1.329 505 E HN 0.000 nan 8.360 nan 0.000 0.408 506 P HA -0.144 nan 4.420 nan 0.000 0.219 506 P C 0.765 178.049 177.300 -0.027 0.000 1.146 506 P CA 1.250 64.338 63.100 -0.021 0.000 0.808 506 P CB 0.307 31.994 31.700 -0.021 0.000 0.779 507 S N -1.630 114.058 115.700 -0.020 0.000 2.593 507 S HA 0.004 4.481 4.470 0.011 0.000 0.217 507 S C 1.819 176.408 174.600 -0.018 0.000 0.966 507 S CA 0.459 58.642 58.200 -0.027 0.000 0.914 507 S CB -1.188 62.000 63.200 -0.020 0.000 0.776 507 S HN 0.192 nan 8.310 nan 0.000 0.523 508 S N 2.530 118.226 115.700 -0.007 0.000 2.400 508 S HA -0.008 4.469 4.470 0.011 0.000 0.232 508 S C 1.655 176.259 174.600 0.007 0.000 1.025 508 S CA 0.836 59.042 58.200 0.011 0.000 0.993 508 S CB -0.927 62.278 63.200 0.007 0.000 0.808 508 S HN 0.591 nan 8.310 nan 0.000 0.478 509 L N 1.055 122.262 121.223 -0.025 0.000 2.552 509 L HA 0.017 4.363 4.340 0.011 0.000 0.227 509 L C 2.859 179.696 176.870 -0.054 0.000 1.146 509 L CA 0.727 55.542 54.840 -0.042 0.000 0.858 509 L CB -0.690 41.322 42.059 -0.077 0.000 0.969 509 L HN 0.502 nan 8.230 nan 0.000 0.451 510 Q N 0.612 120.364 119.800 -0.081 0.000 2.062 510 Q HA -0.260 4.087 4.340 0.011 0.000 0.209 510 Q C 1.417 177.263 176.000 -0.258 0.000 0.996 510 Q CA 2.202 57.887 55.803 -0.197 0.000 0.859 510 Q CB -0.158 28.403 28.738 -0.294 0.000 0.920 510 Q HN 0.541 nan 8.270 nan 0.000 0.415 511 Y N -0.575 119.724 120.300 -0.003 0.000 2.461 511 Y HA 0.152 4.709 4.550 0.011 0.000 0.277 511 Y C -0.207 175.677 175.900 -0.026 0.000 1.182 511 Y CA -0.692 57.403 58.100 -0.007 0.000 1.276 511 Y CB 0.645 39.101 38.460 -0.006 0.000 1.087 511 Y HN 0.142 nan 8.280 nan 0.000 0.519 512 L N 3.036 124.297 121.223 0.063 0.000 2.255 512 L HA 0.453 4.800 4.340 0.011 0.000 0.289 512 L C -2.576 174.267 176.870 -0.045 0.000 1.046 512 L CA -2.401 52.434 54.840 -0.007 0.000 0.816 512 L CB 0.282 42.327 42.059 -0.023 0.000 1.197 512 L HN -0.177 nan 8.230 nan 0.000 0.427 513 P HA 0.141 nan 4.420 nan 0.000 0.270 513 P C -0.977 176.104 177.300 -0.366 0.000 1.223 513 P CA 0.339 63.252 63.100 -0.312 0.000 0.785 513 P CB 0.296 31.627 31.700 -0.614 0.000 0.923 514 Y N -2.284 117.842 120.300 -0.290 0.000 2.633 514 Y HA 0.346 4.902 4.550 0.011 0.000 0.298 514 Y C 0.267 176.389 175.900 0.370 0.000 0.951 514 Y CA -0.525 57.610 58.100 0.059 0.000 1.079 514 Y CB 0.072 38.572 38.460 0.066 0.000 1.430 514 Y HN -0.001 nan 8.280 nan 0.000 0.590 515 R N 2.505 122.785 120.500 -0.366 0.000 2.528 515 R HA 0.195 4.542 4.340 0.011 0.000 0.271 515 R C -0.600 175.757 176.300 0.094 0.000 1.056 515 R CA 0.117 56.078 56.100 -0.232 0.000 1.117 515 R CB 0.167 30.223 30.300 -0.407 0.000 1.085 515 R HN 0.304 nan 8.270 nan 0.000 0.530 516 D N 0.230 120.669 120.400 0.065 0.000 2.746 516 D HA -0.243 4.404 4.640 0.011 0.000 0.236 516 D C -1.106 175.214 176.300 0.033 0.000 1.129 516 D CA 1.249 55.278 54.000 0.048 0.000 0.691 516 D CB -1.257 39.565 40.800 0.037 0.000 1.077 516 D HN 0.455 nan 8.370 nan 0.000 0.432 517 Y N 0.494 120.695 120.300 -0.164 0.000 2.442 517 Y HA 0.370 4.926 4.550 0.010 0.000 0.344 517 Y C -0.198 175.422 175.900 -0.468 0.000 0.976 517 Y CA -1.291 56.556 58.100 -0.421 0.000 1.040 517 Y CB 1.263 39.320 38.460 -0.673 0.000 1.228 517 Y HN -0.193 nan 8.280 nan 0.000 0.451 518 N N 4.555 122.702 118.700 -0.921 0.000 2.466 518 N HA 0.032 4.779 4.740 0.011 0.000 0.263 518 N C -0.347 174.906 175.510 -0.428 0.000 1.178 518 N CA 0.492 53.223 53.050 -0.533 0.000 0.983 518 N CB -0.209 38.003 38.487 -0.458 0.000 1.331 518 N HN 0.721 nan 8.380 nan 0.000 0.500 519 Y N 0.395 120.711 120.300 0.027 0.000 2.583 519 Y HA -0.092 4.465 4.550 0.011 0.000 0.293 519 Y C 2.352 178.107 175.900 -0.242 0.000 1.157 519 Y CA 0.403 58.532 58.100 0.047 0.000 1.315 519 Y CB 0.190 38.722 38.460 0.120 0.000 1.021 519 Y HN 0.562 nan 8.280 nan 0.000 0.536 520 S N -0.163 115.456 115.700 -0.134 0.000 2.402 520 S HA -0.160 4.316 4.470 0.011 0.000 0.229 520 S C 1.691 176.219 174.600 -0.120 0.000 1.021 520 S CA 0.983 59.044 58.200 -0.231 0.000 0.974 520 S CB -0.662 62.538 63.200 -0.000 0.000 0.800 520 S HN 0.528 nan 8.310 nan 0.000 0.484 521 L N 0.641 121.817 121.223 -0.078 0.000 2.240 521 L HA 0.093 4.440 4.340 0.011 0.000 0.211 521 L C 2.474 179.342 176.870 -0.004 0.000 1.106 521 L CA 0.357 55.169 54.840 -0.046 0.000 0.793 521 L CB -0.309 41.706 42.059 -0.072 0.000 0.927 521 L HN 0.245 nan 8.230 nan 0.000 0.446 522 V N -1.130 118.808 119.914 0.040 0.000 2.331 522 V HA -0.055 4.071 4.120 0.011 0.000 0.242 522 V C 1.406 177.538 176.094 0.064 0.000 1.034 522 V CA 0.622 62.985 62.300 0.105 0.000 1.027 522 V CB -0.191 31.788 31.823 0.261 0.000 0.667 522 V HN 0.219 nan 8.190 nan 0.000 0.457 523 M N 0.655 120.267 119.600 0.020 0.000 2.260 523 M HA 0.202 4.688 4.480 0.011 0.000 0.348 523 M C 1.459 177.770 176.300 0.019 0.000 1.342 523 M CA 1.110 56.414 55.300 0.007 0.000 1.040 523 M CB -1.334 31.233 32.600 -0.055 0.000 1.810 523 M HN 0.512 nan 8.290 nan 0.000 0.453 524 G N 2.226 111.050 108.800 0.040 0.000 2.168 524 G HA2 -0.163 3.804 3.960 0.011 0.000 0.257 524 G HA3 -0.163 3.804 3.960 0.011 0.000 0.257 524 G C 0.576 175.491 174.900 0.026 0.000 0.997 524 G CA 0.895 46.018 45.100 0.038 0.000 0.708 524 G HN 1.095 nan 8.290 nan 0.000 0.520 525 A N -2.881 119.954 122.820 0.024 0.000 1.704 525 A HA 0.478 4.804 4.320 0.011 0.000 0.205 525 A C 1.726 179.322 177.584 0.021 0.000 1.837 525 A CA 1.647 53.694 52.037 0.018 0.000 1.364 525 A CB -0.176 18.832 19.000 0.013 0.000 1.377 525 A HN 0.886 nan 8.150 nan 0.000 0.390 526 C N -1.202 118.118 119.300 0.033 0.000 3.270 526 C HA 0.593 5.059 4.460 0.011 0.000 0.369 526 C C 0.599 175.615 174.990 0.043 0.000 1.326 526 C CA -0.013 59.028 59.018 0.038 0.000 1.846 526 C CB -0.449 27.321 27.740 0.049 0.000 2.534 526 C HN 0.696 nan 8.230 nan 0.000 0.649 527 C N 0.866 120.196 119.300 0.050 0.000 3.307 527 C HA 0.622 5.089 4.460 0.011 0.000 0.333 527 C C -1.962 173.054 174.990 0.044 0.000 1.291 527 C CA -0.236 58.810 59.018 0.047 0.000 1.273 527 C CB 1.099 28.878 27.740 0.065 0.000 1.580 527 C HN 0.516 nan 8.230 nan 0.000 0.481 528 E N 0.979 121.197 120.200 0.029 0.000 2.359 528 E HA 0.511 4.868 4.350 0.011 0.000 0.266 528 E C -0.178 176.438 176.600 0.028 0.000 0.920 528 E CA -0.521 55.895 56.400 0.027 0.000 0.788 528 E CB 0.774 30.474 29.700 0.000 0.000 1.279 528 E HN 0.691 nan 8.360 nan 0.000 0.438 529 N N -0.636 118.090 118.700 0.044 0.000 2.727 529 N HA -0.167 4.579 4.740 0.011 0.000 0.249 529 N C -1.020 174.496 175.510 0.011 0.000 1.048 529 N CA 0.112 53.188 53.050 0.042 0.000 0.714 529 N CB -0.742 37.769 38.487 0.039 0.000 0.959 529 N HN 0.120 nan 8.380 nan 0.000 0.544 530 V N 1.466 121.378 119.914 -0.003 0.000 2.599 530 V HA -0.004 4.122 4.120 0.011 0.000 0.300 530 V C 1.582 177.635 176.094 -0.068 0.000 1.034 530 V CA 0.870 63.156 62.300 -0.023 0.000 1.115 530 V CB 0.608 32.411 31.823 -0.033 0.000 0.934 530 V HN 0.360 nan 8.190 nan 0.000 0.485 531 I N 1.426 121.971 120.570 -0.042 0.000 4.147 531 I HA 0.747 4.924 4.170 0.011 0.000 0.329 531 I C 0.685 176.780 176.117 -0.038 0.000 1.424 531 I CA 0.323 61.578 61.300 -0.074 0.000 1.127 531 I CB 0.471 38.430 38.000 -0.068 0.000 1.128 531 I HN 0.741 nan 8.210 nan 0.000 0.417 532 G N 1.617 110.454 108.800 0.061 0.000 2.334 532 G HA2 0.182 4.149 3.960 0.011 0.000 0.249 532 G HA3 0.182 4.149 3.960 0.011 0.000 0.249 532 G C -1.843 173.159 174.900 0.170 0.000 1.327 532 G CA -0.227 44.962 45.100 0.150 0.000 0.979 532 G HN 0.428 nan 8.290 nan 0.000 0.471 533 Y N -2.446 117.871 120.300 0.028 0.000 2.597 533 Y HA 0.869 5.426 4.550 0.011 0.000 0.340 533 Y C -0.583 175.295 175.900 -0.035 0.000 1.097 533 Y CA -1.844 56.203 58.100 -0.089 0.000 1.037 533 Y CB 1.944 40.201 38.460 -0.338 0.000 1.305 533 Y HN 0.793 nan 8.280 nan 0.000 0.463 534 M N 3.883 123.581 119.600 0.163 0.000 2.114 534 M HA 0.619 5.105 4.480 0.011 0.000 0.332 534 M C -3.037 173.358 176.300 0.160 0.000 1.014 534 M CA -2.689 52.674 55.300 0.105 0.000 0.956 534 M CB 0.982 33.619 32.600 0.061 0.000 1.551 534 M HN 0.500 nan 8.290 nan 0.000 0.427 535 P HA 0.365 nan 4.420 nan 0.000 0.282 535 P C -1.256 176.096 177.300 0.085 0.000 1.262 535 P CA -0.246 62.944 63.100 0.151 0.000 0.773 535 P CB 0.427 32.223 31.700 0.160 0.000 0.879 536 I N 5.036 125.647 120.570 0.069 0.000 2.362 536 I HA 0.299 4.476 4.170 0.011 0.000 0.289 536 I C -2.140 174.002 176.117 0.042 0.000 0.994 536 I CA -3.080 58.249 61.300 0.048 0.000 1.158 536 I CB 0.976 39.002 38.000 0.043 0.000 1.315 536 I HN 0.162 nan 8.210 nan 0.000 0.451 537 P HA 0.111 nan 4.420 nan 0.000 0.265 537 P C -0.557 176.759 177.300 0.027 0.000 1.193 537 P CA -0.016 63.102 63.100 0.030 0.000 0.765 537 P CB 0.640 32.354 31.700 0.024 0.000 0.823 538 V N 3.288 123.218 119.914 0.026 0.000 2.409 538 V HA 0.668 4.795 4.120 0.011 0.000 0.291 538 V C 0.730 176.837 176.094 0.021 0.000 1.020 538 V CA -0.229 62.086 62.300 0.023 0.000 0.848 538 V CB 1.530 33.366 31.823 0.022 0.000 0.990 538 V HN 0.773 nan 8.190 nan 0.000 0.430 539 G N 2.514 111.327 108.800 0.021 0.000 2.568 539 G HA2 0.678 4.645 3.960 0.011 0.000 0.313 539 G HA3 0.678 4.645 3.960 0.011 0.000 0.313 539 G C -1.451 173.462 174.900 0.021 0.000 1.227 539 G CA -0.718 44.394 45.100 0.020 0.000 0.979 539 G HN 0.640 nan 8.290 nan 0.000 0.486 540 V N -0.245 119.682 119.914 0.022 0.000 2.540 540 V HA 0.806 4.933 4.120 0.011 0.000 0.302 540 V C -0.289 175.821 176.094 0.027 0.000 1.035 540 V CA -0.467 61.848 62.300 0.026 0.000 0.873 540 V CB 1.401 33.239 31.823 0.026 0.000 0.992 540 V HN 1.316 nan 8.190 nan 0.000 0.428 541 A N 4.538 127.376 122.820 0.031 0.000 2.331 541 A HA 1.048 5.374 4.320 0.011 0.000 0.320 541 A C 0.151 177.760 177.584 0.042 0.000 1.138 541 A CA 0.204 52.260 52.037 0.032 0.000 0.790 541 A CB 1.388 20.405 19.000 0.028 0.000 1.206 541 A HN 2.193 nan 8.150 nan 0.000 0.470 542 G N 1.491 110.314 108.800 0.039 0.000 2.359 542 G HA2 0.454 4.420 3.960 0.011 0.000 0.293 542 G HA3 0.454 4.420 3.960 0.011 0.000 0.293 542 G C -3.386 171.533 174.900 0.032 0.000 1.300 542 G CA -0.365 44.762 45.100 0.046 0.000 0.888 542 G HN 0.739 nan 8.290 nan 0.000 0.541 543 P HA 0.457 nan 4.420 nan 0.000 0.275 543 P C -0.749 176.585 177.300 0.057 0.000 1.227 543 P CA -0.313 62.810 63.100 0.038 0.000 0.781 543 P CB 1.779 33.485 31.700 0.009 0.000 0.906 544 L N 4.484 125.769 121.223 0.104 0.000 2.255 544 L HA 0.273 4.619 4.340 0.011 0.000 0.289 544 L C -0.565 176.391 176.870 0.144 0.000 1.046 544 L CA -0.428 54.486 54.840 0.125 0.000 0.816 544 L CB -0.134 42.022 42.059 0.162 0.000 1.197 544 L HN 0.359 nan 8.230 nan 0.000 0.427 545 C N 6.336 125.687 119.300 0.084 0.000 2.383 545 C HA 0.512 4.978 4.460 0.011 0.000 0.350 545 C C 0.016 175.064 174.990 0.095 0.000 1.173 545 C CA -0.645 58.410 59.018 0.062 0.000 1.645 545 C CB -1.155 26.602 27.740 0.029 0.000 2.221 545 C HN 0.688 nan 8.230 nan 0.000 0.528 546 L N 4.185 125.501 121.223 0.155 0.000 2.406 546 L HA 0.465 4.811 4.340 0.011 0.000 0.272 546 L C -0.124 176.847 176.870 0.169 0.000 0.980 546 L CA 0.534 55.479 54.840 0.175 0.000 0.831 546 L CB 0.919 43.124 42.059 0.244 0.000 1.253 546 L HN 0.662 nan 8.230 nan 0.000 0.406 547 D N 4.363 124.825 120.400 0.103 0.000 2.689 547 D HA -0.234 4.413 4.640 0.011 0.000 0.237 547 D C 0.151 176.487 176.300 0.059 0.000 1.148 547 D CA 1.298 55.347 54.000 0.082 0.000 0.656 547 D CB -0.377 40.483 40.800 0.099 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.426 548 E N -2.568 117.652 120.200 0.035 0.000 3.286 548 E HA -0.259 4.097 4.350 0.011 0.000 0.292 548 E C 0.134 176.712 176.600 -0.037 0.000 0.928 548 E CA 1.111 57.513 56.400 0.003 0.000 0.982 548 E CB -0.791 28.912 29.700 0.005 0.000 1.500 548 E HN 0.499 nan 8.360 nan 0.000 0.441 549 K N 0.205 120.570 120.400 -0.059 0.000 2.395 549 K HA 0.501 4.828 4.320 0.011 0.000 0.247 549 K C -0.582 175.832 176.600 -0.311 0.000 0.973 549 K CA -0.635 55.514 56.287 -0.231 0.000 0.828 549 K CB 1.789 34.087 32.500 -0.335 0.000 1.272 549 K HN -0.034 nan 8.250 nan 0.000 0.439 550 E N 1.459 121.379 120.200 -0.466 0.000 2.176 550 E HA 0.356 4.713 4.350 0.011 0.000 0.267 550 E C -1.275 175.011 176.600 -0.525 0.000 0.893 550 E CA -0.538 55.667 56.400 -0.326 0.000 0.761 550 E CB 1.297 30.898 29.700 -0.165 0.000 1.133 550 E HN 0.246 nan 8.360 nan 0.000 0.409 551 F N 1.205 121.157 119.950 0.002 0.000 2.546 551 F HA 0.285 4.814 4.527 0.003 0.000 0.320 551 F C 0.300 176.102 175.800 0.003 0.000 1.076 551 F CA -1.025 56.976 58.000 0.002 0.000 0.928 551 F CB 1.731 40.732 39.000 0.003 0.000 1.189 551 F HN 0.116 nan 8.300 nan 0.000 0.465 552 Q N 2.847 122.762 119.800 0.192 0.000 2.400 552 Q HA 0.370 4.717 4.340 0.011 0.000 0.255 552 Q C -0.899 175.168 176.000 0.111 0.000 1.008 552 Q CA -0.510 55.358 55.803 0.109 0.000 0.841 552 Q CB 1.986 30.763 28.738 0.065 0.000 1.220 552 Q HN 0.394 nan 8.270 nan 0.000 0.474 553 V N 5.661 125.628 119.914 0.089 0.000 2.385 553 V HA 0.280 4.407 4.120 0.011 0.000 0.269 553 V C -1.913 174.204 176.094 0.038 0.000 1.043 553 V CA -1.515 60.819 62.300 0.057 0.000 0.906 553 V CB 1.004 32.850 31.823 0.039 0.000 0.995 553 V HN 0.520 nan 8.190 nan 0.000 0.467 554 P HA 0.414 nan 4.420 nan 0.000 0.285 554 P C -1.004 176.311 177.300 0.025 0.000 1.259 554 P CA -0.417 62.700 63.100 0.027 0.000 0.794 554 P CB 1.102 32.817 31.700 0.024 0.000 0.940 555 M N 2.376 121.990 119.600 0.023 0.000 2.165 555 M HA 0.450 4.937 4.480 0.011 0.000 0.283 555 M C -0.417 175.897 176.300 0.023 0.000 0.978 555 M CA -0.647 54.666 55.300 0.022 0.000 0.948 555 M CB 2.492 35.101 32.600 0.015 0.000 1.599 555 M HN 0.275 nan 8.290 nan 0.000 0.450 556 A N 2.565 125.401 122.820 0.027 0.000 2.279 556 A HA 0.743 5.069 4.320 0.011 0.000 0.306 556 A C -0.168 177.430 177.584 0.024 0.000 1.300 556 A CA -0.176 51.877 52.037 0.028 0.000 0.925 556 A CB 0.522 19.542 19.000 0.034 0.000 1.152 556 A HN 0.744 nan 8.150 nan 0.000 0.544 557 T N 0.282 114.849 114.554 0.021 0.000 2.853 557 T HA 0.533 4.890 4.350 0.011 0.000 0.311 557 T C 0.494 175.204 174.700 0.017 0.000 1.307 557 T CA 0.344 62.454 62.100 0.018 0.000 1.019 557 T CB 1.388 70.264 68.868 0.014 0.000 1.264 557 T HN 0.947 nan 8.240 nan 0.000 0.497 558 T N -0.660 113.903 114.554 0.015 0.000 3.132 558 T HA 0.384 4.740 4.350 0.011 0.000 0.274 558 T C 0.232 174.938 174.700 0.010 0.000 1.011 558 T CA -0.322 61.785 62.100 0.012 0.000 0.899 558 T CB 0.003 68.877 68.868 0.011 0.000 1.089 558 T HN 0.552 nan 8.240 nan 0.000 0.543 559 E N 1.550 121.758 120.200 0.013 0.000 2.081 559 E HA 0.508 4.864 4.350 0.011 0.000 0.281 559 E C 0.508 177.117 176.600 0.015 0.000 0.986 559 E CA -0.791 55.617 56.400 0.014 0.000 0.796 559 E CB 0.556 30.268 29.700 0.019 0.000 1.085 559 E HN 0.483 nan 8.360 nan 0.000 0.398 560 G N 2.554 111.361 108.800 0.010 0.000 2.353 560 G HA2 0.027 3.993 3.960 0.011 0.000 0.239 560 G HA3 0.027 3.993 3.960 0.011 0.000 0.239 560 G C 0.593 175.500 174.900 0.012 0.000 1.295 560 G CA 0.019 45.124 45.100 0.009 0.000 0.884 560 G HN 0.949 nan 8.290 nan 0.000 0.537 561 C N 0.994 120.302 119.300 0.014 0.000 5.082 561 C HA -0.191 4.275 4.460 0.011 0.000 0.267 561 C C 2.307 177.315 174.990 0.029 0.000 1.720 561 C CA 0.558 59.586 59.018 0.016 0.000 1.665 561 C CB -2.140 25.605 27.740 0.008 0.000 2.220 561 C HN 0.845 nan 8.230 nan 0.000 0.596 562 L N 1.525 122.770 121.223 0.036 0.000 1.994 562 L HA -0.037 4.309 4.340 0.011 0.000 0.208 562 L C 2.315 179.214 176.870 0.047 0.000 1.071 562 L CA 2.661 57.535 54.840 0.057 0.000 0.745 562 L CB -0.688 41.401 42.059 0.051 0.000 0.892 562 L HN 0.320 nan 8.230 nan 0.000 0.431 563 V N 0.218 120.150 119.914 0.031 0.000 2.343 563 V HA -0.275 3.852 4.120 0.011 0.000 0.247 563 V C 2.812 178.922 176.094 0.027 0.000 1.051 563 V CA 1.629 63.944 62.300 0.026 0.000 1.036 563 V CB -1.483 30.353 31.823 0.021 0.000 0.654 563 V HN 0.611 nan 8.190 nan 0.000 0.451 564 A N -0.671 122.164 122.820 0.025 0.000 1.902 564 A HA -0.234 4.093 4.320 0.011 0.000 0.217 564 A C 2.565 180.164 177.584 0.025 0.000 1.181 564 A CA 2.236 54.285 52.037 0.021 0.000 0.623 564 A CB -0.806 18.204 19.000 0.016 0.000 0.818 564 A HN 0.475 nan 8.150 nan 0.000 0.443 565 S N -0.964 114.755 115.700 0.032 0.000 2.356 565 S HA -0.144 4.333 4.470 0.011 0.000 0.223 565 S C 2.069 176.698 174.600 0.049 0.000 1.032 565 S CA 2.215 60.437 58.200 0.038 0.000 1.005 565 S CB -0.598 62.630 63.200 0.046 0.000 0.867 565 S HN 0.622 nan 8.310 nan 0.000 0.449 566 T N 1.776 116.363 114.554 0.055 0.000 2.788 566 T HA -0.069 4.287 4.350 0.011 0.000 0.268 566 T C 1.740 176.460 174.700 0.034 0.000 1.044 566 T CA 1.533 63.661 62.100 0.047 0.000 1.139 566 T CB -0.669 68.218 68.868 0.031 0.000 0.867 566 T HN 0.500 nan 8.240 nan 0.000 0.454 567 N N 0.928 119.646 118.700 0.030 0.000 2.166 567 N HA -0.078 4.668 4.740 0.011 0.000 0.186 567 N C 1.914 177.438 175.510 0.024 0.000 1.019 567 N CA 1.053 54.119 53.050 0.026 0.000 0.856 567 N CB -0.133 38.368 38.487 0.023 0.000 0.993 567 N HN 0.286 nan 8.380 nan 0.000 0.426 568 R N -0.623 119.891 120.500 0.023 0.000 2.092 568 R HA -0.034 4.313 4.340 0.011 0.000 0.231 568 R C 2.060 178.372 176.300 0.021 0.000 1.119 568 R CA 1.464 57.575 56.100 0.019 0.000 0.970 568 R CB -0.567 29.743 30.300 0.017 0.000 0.864 568 R HN 0.320 nan 8.270 nan 0.000 0.440 569 G N 0.014 108.830 108.800 0.026 0.000 2.408 569 G HA2 -0.250 3.716 3.960 0.011 0.000 0.217 569 G HA3 -0.250 3.716 3.960 0.011 0.000 0.217 569 G C 1.512 176.424 174.900 0.021 0.000 1.150 569 G CA 0.854 45.969 45.100 0.025 0.000 0.776 569 G HN 0.406 nan 8.290 nan 0.000 0.542 570 C N -0.256 119.059 119.300 0.025 0.000 2.429 570 C HA 0.052 4.519 4.460 0.011 0.000 0.277 570 C C 2.823 177.827 174.990 0.023 0.000 1.262 570 C CA 0.917 59.951 59.018 0.027 0.000 1.733 570 C CB -0.814 26.947 27.740 0.034 0.000 2.010 570 C HN 0.570 nan 8.230 nan 0.000 0.483 571 R N 1.200 121.712 120.500 0.020 0.000 2.073 571 R HA -0.122 4.224 4.340 0.011 0.000 0.234 571 R C 2.225 178.533 176.300 0.014 0.000 1.134 571 R CA 1.822 57.932 56.100 0.016 0.000 0.952 571 R CB -0.419 29.890 30.300 0.014 0.000 0.850 571 R HN 0.465 nan 8.270 nan 0.000 0.433 572 A N 0.809 123.637 122.820 0.014 0.000 1.902 572 A HA -0.134 4.193 4.320 0.011 0.000 0.217 572 A C 2.172 179.763 177.584 0.012 0.000 1.181 572 A CA 1.472 53.516 52.037 0.012 0.000 0.623 572 A CB -0.507 18.500 19.000 0.011 0.000 0.818 572 A HN 0.388 nan 8.150 nan 0.000 0.443 573 I N -0.458 120.119 120.570 0.013 0.000 2.252 573 I HA -0.191 3.986 4.170 0.011 0.000 0.245 573 I C 2.696 178.823 176.117 0.016 0.000 1.102 573 I CA 1.114 62.421 61.300 0.012 0.000 1.385 573 I CB -0.592 37.417 38.000 0.014 0.000 1.064 573 I HN 0.407 nan 8.210 nan 0.000 0.414 574 G N 0.933 109.743 108.800 0.018 0.000 2.418 574 G HA2 -0.181 3.785 3.960 0.011 0.000 0.217 574 G HA3 -0.181 3.785 3.960 0.011 0.000 0.217 574 G C 1.663 176.571 174.900 0.013 0.000 1.158 574 G CA 0.377 45.487 45.100 0.016 0.000 0.771 574 G HN 0.282 nan 8.290 nan 0.000 0.545 575 L N 0.804 122.034 121.223 0.012 0.000 2.456 575 L HA 0.095 4.442 4.340 0.011 0.000 0.224 575 L C 2.592 179.470 176.870 0.013 0.000 1.148 575 L CA 0.538 55.385 54.840 0.011 0.000 0.825 575 L CB -0.018 42.047 42.059 0.010 0.000 0.937 575 L HN 0.330 nan 8.230 nan 0.000 0.450 576 G N -1.572 107.237 108.800 0.015 0.000 3.284 576 G HA2 0.331 4.298 3.960 0.011 0.000 0.236 576 G HA3 0.331 4.298 3.960 0.011 0.000 0.236 576 G C 1.150 176.062 174.900 0.020 0.000 1.158 576 G CA 0.440 45.551 45.100 0.018 0.000 0.774 576 G HN 0.416 nan 8.290 nan 0.000 0.545 577 G N -1.433 107.378 108.800 0.018 0.000 2.176 577 G HA2 0.309 4.276 3.960 0.011 0.000 0.232 577 G HA3 0.309 4.276 3.960 0.011 0.000 0.232 577 G C 0.897 175.809 174.900 0.021 0.000 0.986 577 G CA 0.483 45.594 45.100 0.018 0.000 0.643 577 G HN 2.118 nan 8.290 nan 0.000 0.522 578 G N -1.237 107.576 108.800 0.022 0.000 2.712 578 G HA2 0.494 4.461 3.960 0.011 0.000 0.683 578 G HA3 0.494 4.461 3.960 0.011 0.000 0.683 578 G C 0.038 174.955 174.900 0.028 0.000 1.320 578 G CA 0.784 45.901 45.100 0.027 0.000 0.847 578 G HN 2.225 nan 8.290 nan 0.000 0.553 579 A N -0.257 122.584 122.820 0.034 0.000 2.330 579 A HA 0.967 5.294 4.320 0.011 0.000 0.329 579 A C 0.345 177.952 177.584 0.038 0.000 1.135 579 A CA 0.469 52.522 52.037 0.027 0.000 0.817 579 A CB 1.676 20.688 19.000 0.019 0.000 1.269 579 A HN 1.899 nan 8.150 nan 0.000 0.469 580 S N 0.096 115.816 115.700 0.032 0.000 2.536 580 S HA 0.803 5.279 4.470 0.011 0.000 0.298 580 S C -0.274 174.344 174.600 0.029 0.000 1.083 580 S CA -0.273 57.950 58.200 0.038 0.000 0.995 580 S CB 1.569 64.795 63.200 0.044 0.000 1.058 580 S HN 1.410 nan 8.310 nan 0.000 0.488 581 S N 2.178 117.896 115.700 0.030 0.000 2.618 581 S HA 0.834 5.310 4.470 0.011 0.000 0.277 581 S C -1.626 172.984 174.600 0.017 0.000 1.138 581 S CA -1.092 57.118 58.200 0.018 0.000 0.844 581 S CB 1.601 64.806 63.200 0.009 0.000 1.127 581 S HN 0.512 nan 8.310 nan 0.000 0.474 582 R N 0.551 121.056 120.500 0.008 0.000 2.626 582 R HA 0.541 4.887 4.340 0.011 0.000 0.274 582 R C -1.678 174.621 176.300 -0.003 0.000 1.031 582 R CA -0.695 55.408 56.100 0.006 0.000 0.898 582 R CB 1.849 32.153 30.300 0.006 0.000 1.222 582 R HN 0.626 nan 8.270 nan 0.000 0.455 583 V N 4.754 124.666 119.914 -0.003 0.000 2.383 583 V HA 0.235 4.361 4.120 0.011 0.000 0.275 583 V C 1.461 177.549 176.094 -0.011 0.000 1.036 583 V CA -0.195 62.100 62.300 -0.008 0.000 0.889 583 V CB 1.209 33.029 31.823 -0.005 0.000 0.985 583 V HN 0.616 nan 8.190 nan 0.000 0.459 584 L N 3.855 125.066 121.223 -0.020 0.000 2.354 584 L HA 0.554 4.901 4.340 0.011 0.000 0.212 584 L C 0.882 177.735 176.870 -0.028 0.000 1.091 584 L CA 0.750 55.574 54.840 -0.027 0.000 0.828 584 L CB -0.009 42.024 42.059 -0.042 0.000 0.973 584 L HN 0.735 nan 8.230 nan 0.000 0.461 585 A N -0.652 122.153 122.820 -0.025 0.000 2.608 585 A HA 0.600 4.926 4.320 0.011 0.000 0.292 585 A C -1.972 175.606 177.584 -0.010 0.000 1.066 585 A CA -0.429 51.595 52.037 -0.021 0.000 0.676 585 A CB 1.718 20.696 19.000 -0.037 0.000 1.277 585 A HN -0.041 nan 8.150 nan 0.000 0.413 586 D N -0.251 120.149 120.400 0.000 0.000 2.763 586 D HA 0.575 5.221 4.640 0.011 0.000 0.235 586 D C -0.534 175.781 176.300 0.024 0.000 1.334 586 D CA 0.861 54.868 54.000 0.012 0.000 0.950 586 D CB 1.551 42.361 40.800 0.016 0.000 1.433 586 D HN 1.528 nan 8.370 nan 0.000 0.580 587 G N 2.476 111.294 108.800 0.029 0.000 2.030 587 G HA2 0.378 4.344 3.960 0.011 0.000 0.309 587 G HA3 0.378 4.344 3.960 0.011 0.000 0.309 587 G C -0.991 173.942 174.900 0.054 0.000 1.668 587 G CA -0.909 44.219 45.100 0.047 0.000 0.926 587 G HN 0.375 nan 8.290 nan 0.000 0.652 588 M N 2.416 122.062 119.600 0.077 0.000 2.241 588 M HA 0.759 5.245 4.480 0.011 0.000 0.335 588 M C 0.775 177.144 176.300 0.115 0.000 1.122 588 M CA -0.262 55.089 55.300 0.085 0.000 1.164 588 M CB 0.950 33.603 32.600 0.089 0.000 1.459 588 M HN 0.883 nan 8.290 nan 0.000 0.461 589 T N 1.602 116.224 114.554 0.114 0.000 2.901 589 T HA 0.866 5.222 4.350 0.011 0.000 0.293 589 T C -1.061 173.742 174.700 0.171 0.000 1.084 589 T CA -1.036 61.154 62.100 0.149 0.000 1.008 589 T CB 1.684 70.613 68.868 0.102 0.000 1.170 589 T HN 0.805 nan 8.240 nan 0.000 0.509 590 R N -0.295 120.349 120.500 0.240 0.000 2.548 590 R HA 0.637 4.983 4.340 0.011 0.000 0.280 590 R C -0.611 175.893 176.300 0.340 0.000 1.061 590 R CA -0.295 55.947 56.100 0.236 0.000 0.915 590 R CB 1.732 32.149 30.300 0.195 0.000 1.210 590 R HN 1.135 nan 8.270 nan 0.000 0.442 591 G N 5.376 114.363 108.800 0.312 0.000 3.678 591 G HA2 0.346 4.312 3.960 0.011 0.000 0.344 591 G HA3 0.346 4.312 3.960 0.011 0.000 0.344 591 G C -2.565 172.570 174.900 0.392 0.000 1.450 591 G CA -1.237 44.116 45.100 0.422 0.000 1.078 591 G HN 0.456 nan 8.290 nan 0.000 0.474 592 P HA 0.265 nan 4.420 nan 0.000 0.272 592 P C -0.372 177.010 177.300 0.136 0.000 1.240 592 P CA -0.333 62.902 63.100 0.224 0.000 0.791 592 P CB 2.402 34.227 31.700 0.207 0.000 0.978 593 V N 2.342 122.256 119.914 -0.000 0.000 2.487 593 V HA 0.473 4.599 4.120 0.011 0.000 0.298 593 V C -0.311 175.668 176.094 -0.192 0.000 1.028 593 V CA -0.744 61.384 62.300 -0.287 0.000 0.860 593 V CB 1.474 33.045 31.823 -0.420 0.000 0.991 593 V HN 0.463 nan 8.190 nan 0.000 0.427 594 V N 4.812 124.592 119.914 -0.224 0.000 2.960 594 V HA 0.787 4.913 4.120 0.011 0.000 0.315 594 V C -0.565 175.435 176.094 -0.157 0.000 1.087 594 V CA -1.000 61.226 62.300 -0.122 0.000 0.982 594 V CB 2.196 33.990 31.823 -0.047 0.000 1.039 594 V HN 0.915 nan 8.190 nan 0.000 0.437 595 R N 2.290 122.735 120.500 -0.091 0.000 2.628 595 R HA 0.697 5.043 4.340 0.011 0.000 0.288 595 R C -1.604 174.665 176.300 -0.051 0.000 0.980 595 R CA -0.829 55.223 56.100 -0.081 0.000 0.891 595 R CB 2.109 32.375 30.300 -0.056 0.000 1.188 595 R HN 0.578 nan 8.270 nan 0.000 0.450 596 L N 2.644 123.832 121.223 -0.059 0.000 2.313 596 L HA 0.436 4.782 4.340 0.011 0.000 0.268 596 L C -1.562 175.292 176.870 -0.027 0.000 1.010 596 L CA -2.419 52.394 54.840 -0.045 0.000 0.814 596 L CB 1.436 43.449 42.059 -0.076 0.000 1.304 596 L HN 0.325 nan 8.230 nan 0.000 0.441 597 P HA -0.046 nan 4.420 nan 0.000 0.216 597 P C -0.040 177.255 177.300 -0.010 0.000 1.150 597 P CA 1.341 64.437 63.100 -0.007 0.000 0.837 597 P CB 0.333 32.033 31.700 0.000 0.000 0.786 598 R N -2.524 117.968 120.500 -0.015 0.000 2.808 598 R HA 0.535 4.881 4.340 0.011 0.000 0.272 598 R C 0.787 177.073 176.300 -0.023 0.000 0.995 598 R CA -0.495 55.597 56.100 -0.014 0.000 0.917 598 R CB 0.927 31.223 30.300 -0.007 0.000 1.217 598 R HN -0.152 nan 8.270 nan 0.000 0.471 599 A N 0.592 123.401 122.820 -0.019 0.000 2.019 599 A HA -0.160 4.166 4.320 0.011 0.000 0.219 599 A C 2.016 179.585 177.584 -0.025 0.000 1.164 599 A CA 1.891 53.915 52.037 -0.023 0.000 0.644 599 A CB -0.798 18.194 19.000 -0.013 0.000 0.805 599 A HN 0.881 nan 8.150 nan 0.000 0.449 600 C N -1.194 118.097 119.300 -0.016 0.000 2.432 600 C HA -0.030 4.437 4.460 0.011 0.000 0.280 600 C C 1.888 176.867 174.990 -0.018 0.000 1.353 600 C CA 0.828 59.840 59.018 -0.011 0.000 1.766 600 C CB -0.986 26.754 27.740 -0.001 0.000 1.924 600 C HN 0.548 nan 8.230 nan 0.000 0.509 601 D N 2.076 122.459 120.400 -0.027 0.000 2.123 601 D HA -0.080 4.566 4.640 0.011 0.000 0.200 601 D C 2.565 178.798 176.300 -0.111 0.000 0.976 601 D CA 2.134 56.107 54.000 -0.045 0.000 0.831 601 D CB -0.426 40.355 40.800 -0.033 0.000 0.974 601 D HN 0.744 nan 8.370 nan 0.000 0.469 602 S N 1.090 116.728 115.700 -0.103 0.000 2.382 602 S HA -0.075 4.401 4.470 0.011 0.000 0.228 602 S C 2.199 176.728 174.600 -0.119 0.000 1.027 602 S CA 1.181 59.301 58.200 -0.134 0.000 0.991 602 S CB -0.283 62.855 63.200 -0.102 0.000 0.823 602 S HN 0.217 nan 8.310 nan 0.000 0.469 603 A N 1.696 124.472 122.820 -0.073 0.000 1.933 603 A HA -0.089 4.237 4.320 0.011 0.000 0.218 603 A C 2.204 179.763 177.584 -0.042 0.000 1.175 603 A CA 1.565 53.573 52.037 -0.048 0.000 0.628 603 A CB -0.841 18.144 19.000 -0.024 0.000 0.814 603 A HN 0.711 nan 8.150 nan 0.000 0.444 604 E N -0.163 120.008 120.200 -0.048 0.000 2.051 604 E HA -0.139 4.218 4.350 0.011 0.000 0.192 604 E C 1.894 178.451 176.600 -0.073 0.000 0.991 604 E CA 1.501 57.895 56.400 -0.009 0.000 0.799 604 E CB -0.126 29.592 29.700 0.029 0.000 0.748 604 E HN 0.322 nan 8.360 nan 0.000 0.449 605 V N 1.574 121.287 119.914 -0.334 0.000 2.343 605 V HA -0.277 3.849 4.120 0.011 0.000 0.247 605 V C 2.524 178.549 176.094 -0.114 0.000 1.051 605 V CA 2.206 64.180 62.300 -0.544 0.000 1.036 605 V CB -0.570 30.808 31.823 -0.742 0.000 0.654 605 V HN 0.295 nan 8.190 nan 0.000 0.451 606 K N 0.443 120.792 120.400 -0.085 0.000 2.026 606 K HA -0.191 4.135 4.320 0.011 0.000 0.208 606 K C 2.175 178.793 176.600 0.031 0.000 1.048 606 K CA 1.691 57.962 56.287 -0.027 0.000 0.929 606 K CB -0.371 32.097 32.500 -0.053 0.000 0.713 606 K HN 0.411 nan 8.250 nan 0.000 0.439 607 A N 0.388 123.238 122.820 0.051 0.000 1.902 607 A HA -0.183 4.143 4.320 0.011 0.000 0.217 607 A C 1.950 179.619 177.584 0.142 0.000 1.181 607 A CA 1.403 53.484 52.037 0.073 0.000 0.623 607 A CB -1.094 17.951 19.000 0.074 0.000 0.818 607 A HN 0.734 nan 8.150 nan 0.000 0.443 608 W N 0.594 121.903 121.300 0.015 0.000 2.358 608 W HA -0.150 4.517 4.660 0.012 0.000 0.303 608 W C 1.693 178.234 176.519 0.037 0.000 1.208 608 W CA 1.872 59.256 57.345 0.065 0.000 1.274 608 W CB -0.221 29.362 29.460 0.205 0.000 1.138 608 W HN 0.250 nan 8.180 nan 0.000 0.515 609 L N 0.342 121.761 121.223 0.325 0.000 2.191 609 L HA -0.172 4.175 4.340 0.011 0.000 0.212 609 L C 1.972 178.841 176.870 -0.002 0.000 1.103 609 L CA 1.398 56.333 54.840 0.158 0.000 0.769 609 L CB -0.657 41.507 42.059 0.174 0.000 0.908 609 L HN 0.033 nan 8.230 nan 0.000 0.438 610 E N -0.635 119.550 120.200 -0.024 0.000 2.481 610 E HA -0.038 4.318 4.350 0.011 0.000 0.195 610 E C 0.792 177.328 176.600 -0.107 0.000 1.047 610 E CA 0.286 56.641 56.400 -0.075 0.000 0.867 610 E CB 0.115 29.781 29.700 -0.057 0.000 0.858 610 E HN 0.485 nan 8.360 nan 0.000 0.513 611 T N -2.678 111.788 114.554 -0.146 0.000 2.899 611 T HA 0.196 4.552 4.350 0.011 0.000 0.284 611 T C 1.247 175.851 174.700 -0.159 0.000 1.004 611 T CA -0.650 61.350 62.100 -0.166 0.000 1.043 611 T CB 1.848 70.583 68.868 -0.221 0.000 1.013 611 T HN -0.255 nan 8.240 nan 0.000 0.518 612 S N 0.985 116.616 115.700 -0.115 0.000 2.382 612 S HA -0.105 4.372 4.470 0.011 0.000 0.228 612 S C 1.926 176.475 174.600 -0.085 0.000 1.027 612 S CA 1.464 59.630 58.200 -0.057 0.000 0.991 612 S CB -0.448 62.726 63.200 -0.044 0.000 0.823 612 S HN 0.844 nan 8.310 nan 0.000 0.469 613 E N 1.089 121.180 120.200 -0.182 0.000 2.047 613 E HA 0.010 4.366 4.350 0.011 0.000 0.191 613 E C 2.333 178.665 176.600 -0.447 0.000 0.987 613 E CA 1.075 57.329 56.400 -0.243 0.000 0.799 613 E CB -0.936 28.626 29.700 -0.231 0.000 0.752 613 E HN 0.471 nan 8.360 nan 0.000 0.449 614 G N 0.306 108.633 108.800 -0.788 0.000 2.446 614 G HA2 -0.296 3.670 3.960 0.011 0.000 0.217 614 G HA3 -0.296 3.670 3.960 0.011 0.000 0.217 614 G C 1.469 175.997 174.900 -0.619 0.000 1.168 614 G CA 0.746 44.984 45.100 -1.437 0.000 0.771 614 G HN 0.263 nan 8.290 nan 0.000 0.551 615 F N 2.502 122.203 119.950 -0.414 0.000 2.134 615 F HA 0.104 4.636 4.527 0.010 0.000 0.299 615 F C 2.763 178.487 175.800 -0.127 0.000 1.097 615 F CA 1.076 58.954 58.000 -0.203 0.000 1.264 615 F CB -0.383 38.520 39.000 -0.160 0.000 1.001 615 F HN 0.232 nan 8.300 nan 0.000 0.479 616 A N -0.075 122.630 122.820 -0.191 0.000 1.883 616 A HA -0.156 4.170 4.320 0.011 0.000 0.217 616 A C 2.339 179.814 177.584 -0.181 0.000 1.186 616 A CA 2.157 54.074 52.037 -0.199 0.000 0.624 616 A CB -1.424 17.525 19.000 -0.086 0.000 0.822 616 A HN 0.262 nan 8.150 nan 0.000 0.444 617 V N 0.530 120.357 119.914 -0.144 0.000 2.295 617 V HA -0.248 3.878 4.120 0.011 0.000 0.246 617 V C 2.430 178.548 176.094 0.040 0.000 1.049 617 V CA 1.826 64.117 62.300 -0.015 0.000 1.024 617 V CB -0.666 31.166 31.823 0.014 0.000 0.648 617 V HN 0.519 nan 8.190 nan 0.000 0.447 618 I N 0.119 120.690 120.570 0.002 0.000 2.252 618 I HA -0.192 3.985 4.170 0.011 0.000 0.245 618 I C 2.403 178.534 176.117 0.023 0.000 1.102 618 I CA 1.636 62.996 61.300 0.101 0.000 1.385 618 I CB -1.207 36.882 38.000 0.149 0.000 1.064 618 I HN 0.388 nan 8.210 nan 0.000 0.414 619 K N 1.184 121.424 120.400 -0.266 0.000 2.057 619 K HA -0.241 4.085 4.320 0.011 0.000 0.207 619 K C 2.109 178.694 176.600 -0.024 0.000 1.049 619 K CA 1.706 57.828 56.287 -0.275 0.000 0.931 619 K CB -0.052 32.076 32.500 -0.619 0.000 0.714 619 K HN 0.280 nan 8.250 nan 0.000 0.440 620 E N -0.110 120.073 120.200 -0.029 0.000 2.058 620 E HA -0.225 4.131 4.350 0.011 0.000 0.194 620 E C 1.785 178.429 176.600 0.074 0.000 0.997 620 E CA 1.277 57.693 56.400 0.026 0.000 0.801 620 E CB -0.177 29.538 29.700 0.024 0.000 0.746 620 E HN 0.444 nan 8.360 nan 0.000 0.450 621 A N 0.388 123.272 122.820 0.107 0.000 1.902 621 A HA -0.161 4.165 4.320 0.011 0.000 0.217 621 A C 2.033 179.687 177.584 0.116 0.000 1.181 621 A CA 1.282 53.387 52.037 0.114 0.000 0.623 621 A CB -0.901 18.189 19.000 0.149 0.000 0.818 621 A HN 0.506 nan 8.150 nan 0.000 0.443 622 F N 1.102 121.070 119.950 0.029 0.000 2.075 622 F HA -0.193 4.340 4.527 0.011 0.000 0.297 622 F C 1.754 177.562 175.800 0.014 0.000 1.113 622 F CA 2.153 60.167 58.000 0.023 0.000 1.218 622 F CB -0.082 38.963 39.000 0.075 0.000 0.984 622 F HN 0.229 nan 8.300 nan 0.000 0.472 623 D N -0.302 120.284 120.400 0.309 0.000 2.218 623 D HA -0.152 4.495 4.640 0.011 0.000 0.204 623 D C 2.435 178.765 176.300 0.049 0.000 0.976 623 D CA 1.377 55.492 54.000 0.191 0.000 0.853 623 D CB -0.629 40.262 40.800 0.152 0.000 0.939 623 D HN 0.375 nan 8.370 nan 0.000 0.481 624 S N -0.122 115.591 115.700 0.022 0.000 2.500 624 S HA -0.158 4.319 4.470 0.011 0.000 0.239 624 S C 1.933 176.508 174.600 -0.042 0.000 0.989 624 S CA 1.533 59.727 58.200 -0.009 0.000 0.951 624 S CB -0.704 62.496 63.200 -0.000 0.000 0.759 624 S HN 0.370 nan 8.310 nan 0.000 0.523 625 T N -1.844 112.661 114.554 -0.083 0.000 2.985 625 T HA 0.209 4.565 4.350 0.011 0.000 0.266 625 T C 0.695 175.357 174.700 -0.063 0.000 1.076 625 T CA 0.715 62.753 62.100 -0.104 0.000 1.135 625 T CB -0.248 68.498 68.868 -0.203 0.000 0.890 625 T HN 0.389 nan 8.240 nan 0.000 0.480 626 S N -0.270 115.405 115.700 -0.043 0.000 2.547 626 S HA 0.423 4.899 4.470 0.011 0.000 0.270 626 S C 0.498 175.064 174.600 -0.056 0.000 1.150 626 S CA -0.820 57.371 58.200 -0.015 0.000 0.850 626 S CB 1.561 64.803 63.200 0.070 0.000 1.118 626 S HN 0.527 nan 8.310 nan 0.000 0.461 627 R N 1.306 121.690 120.500 -0.194 0.000 2.276 627 R HA 0.169 4.516 4.340 0.011 0.000 0.203 627 R C 0.718 176.814 176.300 -0.340 0.000 1.017 627 R CA 1.220 57.137 56.100 -0.305 0.000 1.010 627 R CB -0.487 29.555 30.300 -0.431 0.000 0.900 627 R HN 0.547 nan 8.270 nan 0.000 0.469 628 F N 1.544 121.512 119.950 0.030 0.000 2.664 628 F HA 0.306 4.838 4.527 0.008 0.000 0.296 628 F C 1.215 177.056 175.800 0.069 0.000 1.125 628 F CA -0.188 57.836 58.000 0.040 0.000 1.444 628 F CB 0.246 39.264 39.000 0.029 0.000 1.114 628 F HN 0.045 nan 8.300 nan 0.000 0.576 629 A N 1.432 124.377 122.820 0.208 0.000 2.354 629 A HA 0.568 4.894 4.320 0.011 0.000 0.281 629 A C 0.003 177.729 177.584 0.237 0.000 1.174 629 A CA -0.308 51.875 52.037 0.243 0.000 0.828 629 A CB 0.142 19.258 19.000 0.193 0.000 1.099 629 A HN 0.097 nan 8.150 nan 0.000 0.516 630 R N 2.843 123.491 120.500 0.247 0.000 2.521 630 R HA 0.203 4.549 4.340 0.011 0.000 0.295 630 R C -1.415 174.958 176.300 0.123 0.000 1.183 630 R CA -0.801 55.400 56.100 0.168 0.000 0.957 630 R CB 0.980 31.351 30.300 0.119 0.000 1.171 630 R HN 0.662 nan 8.270 nan 0.000 0.494 631 L N 3.711 124.962 121.223 0.047 0.000 2.565 631 L HA 0.039 4.385 4.340 0.011 0.000 0.275 631 L C 1.133 178.042 176.870 0.066 0.000 1.137 631 L CA 0.970 55.718 54.840 -0.153 0.000 0.915 631 L CB 0.512 42.342 42.059 -0.381 0.000 1.232 631 L HN 0.521 nan 8.230 nan 0.000 0.473 632 Q N 4.282 124.121 119.800 0.065 0.000 2.089 632 Q HA 0.044 4.391 4.340 0.011 0.000 0.195 632 Q C -0.161 175.898 176.000 0.097 0.000 0.963 632 Q CA 1.247 57.108 55.803 0.096 0.000 0.834 632 Q CB 0.206 28.970 28.738 0.042 0.000 0.906 632 Q HN 0.747 nan 8.270 nan 0.000 0.452 633 K N -1.095 119.342 120.400 0.062 0.000 2.578 633 K HA 0.562 4.888 4.320 0.011 0.000 0.287 633 K C -1.787 174.812 176.600 -0.002 0.000 1.010 633 K CA -0.893 55.376 56.287 -0.030 0.000 0.889 633 K CB 1.192 33.639 32.500 -0.088 0.000 1.514 633 K HN -0.157 nan 8.250 nan 0.000 0.424 634 L N 1.874 123.057 121.223 -0.067 0.000 2.404 634 L HA 0.339 4.686 4.340 0.011 0.000 0.272 634 L C -1.362 175.490 176.870 -0.029 0.000 0.980 634 L CA -0.246 54.540 54.840 -0.090 0.000 0.836 634 L CB 1.474 43.485 42.059 -0.081 0.000 1.238 634 L HN 0.791 nan 8.230 nan 0.000 0.408 635 H N 3.148 122.184 119.070 -0.056 0.000 2.551 635 H HA 0.541 5.105 4.556 0.012 0.000 0.321 635 H C -0.990 174.403 175.328 0.109 0.000 1.028 635 H CA -0.192 55.868 56.048 0.019 0.000 1.215 635 H CB 1.241 31.022 29.762 0.031 0.000 1.414 635 H HN 0.671 nan 8.280 nan 0.000 0.480 636 T N 2.021 116.398 114.554 -0.295 0.000 2.888 636 T HA 0.536 4.893 4.350 0.011 0.000 0.284 636 T C -0.303 174.243 174.700 -0.256 0.000 1.017 636 T CA -0.974 61.020 62.100 -0.177 0.000 1.022 636 T CB 1.699 70.493 68.868 -0.123 0.000 1.013 636 T HN 0.527 nan 8.240 nan 0.000 0.465 637 S N 2.680 118.277 115.700 -0.172 0.000 2.547 637 S HA 0.688 5.165 4.470 0.011 0.000 0.281 637 S C -0.853 173.708 174.600 -0.064 0.000 1.118 637 S CA -1.039 57.074 58.200 -0.146 0.000 0.947 637 S CB 1.148 64.261 63.200 -0.144 0.000 1.053 637 S HN 0.740 nan 8.310 nan 0.000 0.482 638 I N 1.919 122.469 120.570 -0.034 0.000 2.437 638 I HA 0.655 4.832 4.170 0.011 0.000 0.298 638 I C 0.139 176.279 176.117 0.037 0.000 0.984 638 I CA -0.785 60.517 61.300 0.002 0.000 1.214 638 I CB 1.548 39.534 38.000 -0.023 0.000 1.365 638 I HN 1.018 nan 8.210 nan 0.000 0.469 639 A N 4.449 127.317 122.820 0.080 0.000 2.815 639 A HA 0.642 4.969 4.320 0.011 0.000 0.318 639 A C 0.467 178.082 177.584 0.051 0.000 1.186 639 A CA 0.145 52.230 52.037 0.080 0.000 0.754 639 A CB 0.481 19.577 19.000 0.160 0.000 1.151 639 A HN 1.149 nan 8.150 nan 0.000 0.452 640 G N 2.812 111.624 108.800 0.021 0.000 2.561 640 G HA2 -0.377 3.590 3.960 0.011 0.000 0.289 640 G HA3 -0.377 3.590 3.960 0.011 0.000 0.289 640 G C 1.077 175.972 174.900 -0.008 0.000 1.169 640 G CA 0.864 45.969 45.100 0.008 0.000 0.980 640 G HN 1.641 nan 8.290 nan 0.000 0.550 641 R N 1.264 121.756 120.500 -0.014 0.000 2.313 641 R HA 0.187 4.533 4.340 0.011 0.000 0.199 641 R C 0.207 176.471 176.300 -0.060 0.000 0.958 641 R CA 0.582 56.662 56.100 -0.034 0.000 1.047 641 R CB -0.226 30.058 30.300 -0.026 0.000 0.955 641 R HN 0.354 nan 8.270 nan 0.000 0.481 642 N N 1.222 119.888 118.700 -0.057 0.000 2.509 642 N HA 0.269 5.015 4.740 0.011 0.000 0.287 642 N C -1.438 173.965 175.510 -0.179 0.000 1.121 642 N CA -0.543 52.422 53.050 -0.142 0.000 0.977 642 N CB 1.649 40.075 38.487 -0.103 0.000 1.167 642 N HN 0.094 nan 8.380 nan 0.000 0.476 643 L N 2.485 123.516 121.223 -0.321 0.000 2.409 643 L HA 0.462 4.809 4.340 0.011 0.000 0.272 643 L C -1.829 174.779 176.870 -0.437 0.000 0.980 643 L CA -0.645 54.042 54.840 -0.255 0.000 0.826 643 L CB 0.789 42.744 42.059 -0.173 0.000 1.268 643 L HN 0.437 nan 8.230 nan 0.000 0.407 644 Y N 5.677 125.848 120.300 -0.216 0.000 2.328 644 Y HA 0.633 5.189 4.550 0.010 0.000 0.337 644 Y C -0.108 175.711 175.900 -0.136 0.000 1.008 644 Y CA -0.469 57.472 58.100 -0.264 0.000 1.129 644 Y CB 1.366 39.369 38.460 -0.761 0.000 1.185 644 Y HN 0.392 nan 8.280 nan 0.000 0.476 645 I N 4.183 124.851 120.570 0.163 0.000 2.382 645 I HA 0.417 4.594 4.170 0.011 0.000 0.286 645 I C -0.281 176.017 176.117 0.300 0.000 1.002 645 I CA -0.844 60.539 61.300 0.138 0.000 1.135 645 I CB 1.672 39.672 38.000 0.000 0.000 1.288 645 I HN 0.462 nan 8.210 nan 0.000 0.448 646 R N 6.190 126.866 120.500 0.294 0.000 2.204 646 R HA 0.445 4.791 4.340 0.011 0.000 0.341 646 R C -1.368 175.002 176.300 0.117 0.000 1.035 646 R CA -0.517 55.757 56.100 0.290 0.000 0.887 646 R CB 0.524 30.960 30.300 0.227 0.000 1.114 646 R HN 0.350 nan 8.270 nan 0.000 0.473 647 F N 2.548 122.583 119.950 0.142 0.000 2.410 647 F HA 0.227 4.760 4.527 0.010 0.000 0.348 647 F C 0.600 176.413 175.800 0.021 0.000 1.106 647 F CA 0.018 58.046 58.000 0.047 0.000 1.163 647 F CB 1.421 40.476 39.000 0.090 0.000 1.129 647 F HN 0.391 nan 8.300 nan 0.000 0.516 648 Q N 2.565 122.423 119.800 0.096 0.000 2.337 648 Q HA 0.619 4.965 4.340 0.011 0.000 0.270 648 Q C -1.208 174.808 176.000 0.027 0.000 1.043 648 Q CA -0.482 55.365 55.803 0.073 0.000 0.794 648 Q CB 1.956 30.717 28.738 0.039 0.000 1.281 648 Q HN 0.711 nan 8.270 nan 0.000 0.446 649 S N 2.614 118.370 115.700 0.095 0.000 2.570 649 S HA 0.583 5.060 4.470 0.011 0.000 0.270 649 S C -1.217 173.471 174.600 0.146 0.000 1.149 649 S CA -0.827 57.447 58.200 0.124 0.000 0.837 649 S CB 1.200 64.551 63.200 0.253 0.000 1.124 649 S HN 0.648 nan 8.310 nan 0.000 0.465 650 R N 1.289 121.874 120.500 0.140 0.000 2.637 650 R HA 0.445 4.791 4.340 0.011 0.000 0.269 650 R C 0.352 176.746 176.300 0.157 0.000 1.089 650 R CA 0.168 56.342 56.100 0.124 0.000 1.177 650 R CB 0.620 30.990 30.300 0.117 0.000 1.091 650 R HN 0.858 nan 8.270 nan 0.000 0.540 651 S N -1.768 114.004 115.700 0.119 0.000 3.022 651 S HA 0.245 4.722 4.470 0.011 0.000 0.247 651 S C 0.705 175.310 174.600 0.008 0.000 0.845 651 S CA -0.047 58.219 58.200 0.109 0.000 1.104 651 S CB 0.224 63.468 63.200 0.073 0.000 1.228 651 S HN 1.054 nan 8.310 nan 0.000 0.532 652 G N 2.972 111.795 108.800 0.038 0.000 2.574 652 G HA2 -0.310 3.657 3.960 0.011 0.000 0.286 652 G HA3 -0.310 3.657 3.960 0.011 0.000 0.286 652 G C 0.009 174.817 174.900 -0.153 0.000 1.212 652 G CA 0.683 45.702 45.100 -0.135 0.000 0.979 652 G HN 0.471 nan 8.290 nan 0.000 0.557 653 D N 1.981 122.230 120.400 -0.252 0.000 2.328 653 D HA 0.417 5.063 4.640 0.011 0.000 0.221 653 D C 1.233 177.443 176.300 -0.152 0.000 1.072 653 D CA 0.812 54.714 54.000 -0.164 0.000 0.850 653 D CB 0.241 40.949 40.800 -0.153 0.000 0.922 653 D HN 0.742 nan 8.370 nan 0.000 0.516 654 A N 0.994 123.713 122.820 -0.167 0.000 2.302 654 A HA 0.234 4.560 4.320 0.011 0.000 0.285 654 A C 1.287 178.827 177.584 -0.073 0.000 1.105 654 A CA -0.444 51.521 52.037 -0.119 0.000 0.816 654 A CB 1.215 20.144 19.000 -0.119 0.000 1.067 654 A HN -0.008 nan 8.150 nan 0.000 0.489 655 M N 1.473 121.035 119.600 -0.064 0.000 2.149 655 M HA -0.061 4.425 4.480 0.011 0.000 0.261 655 M C 1.401 177.695 176.300 -0.009 0.000 1.064 655 M CA 2.584 57.858 55.300 -0.043 0.000 1.102 655 M CB -0.856 31.712 32.600 -0.053 0.000 1.369 655 M HN 1.699 nan 8.290 nan 0.000 0.408 656 G N -0.254 108.542 108.800 -0.008 0.000 2.175 656 G HA2 -0.334 3.632 3.960 0.011 0.000 0.244 656 G HA3 -0.334 3.632 3.960 0.011 0.000 0.244 656 G C 0.726 175.647 174.900 0.035 0.000 0.982 656 G CA 0.824 45.937 45.100 0.021 0.000 0.641 656 G HN 0.464 nan 8.290 nan 0.000 0.527 657 M N 1.226 120.842 119.600 0.026 0.000 2.082 657 M HA -0.021 4.466 4.480 0.011 0.000 0.258 657 M C 2.104 178.415 176.300 0.017 0.000 1.069 657 M CA 2.747 58.067 55.300 0.032 0.000 1.102 657 M CB -0.527 32.089 32.600 0.027 0.000 1.336 657 M HN 0.460 nan 8.290 nan 0.000 0.404 658 N N -0.355 118.346 118.700 0.002 0.000 2.058 658 N HA -0.209 4.538 4.740 0.011 0.000 0.191 658 N C 1.942 177.434 175.510 -0.029 0.000 1.037 658 N CA 1.970 55.013 53.050 -0.012 0.000 0.848 658 N CB -0.264 38.216 38.487 -0.013 0.000 1.021 658 N HN 0.507 nan 8.380 nan 0.000 0.422 659 M N 0.674 120.262 119.600 -0.020 0.000 2.065 659 M HA -0.169 4.317 4.480 0.011 0.000 0.259 659 M C 1.779 178.022 176.300 -0.096 0.000 1.069 659 M CA 1.445 56.721 55.300 -0.040 0.000 1.110 659 M CB -0.081 32.527 32.600 0.013 0.000 1.328 659 M HN 0.083 nan 8.290 nan 0.000 0.405 660 I N 0.260 120.825 120.570 -0.008 0.000 2.286 660 I HA -0.208 3.968 4.170 0.011 0.000 0.248 660 I C 2.417 178.503 176.117 -0.053 0.000 1.115 660 I CA 1.235 62.566 61.300 0.051 0.000 1.392 660 I CB -1.790 36.333 38.000 0.203 0.000 1.065 660 I HN 0.331 nan 8.210 nan 0.000 0.418 661 S N 0.442 116.113 115.700 -0.048 0.000 2.383 661 S HA -0.175 4.302 4.470 0.011 0.000 0.227 661 S C 2.027 176.543 174.600 -0.141 0.000 1.026 661 S CA 1.122 59.282 58.200 -0.068 0.000 0.981 661 S CB -0.114 63.069 63.200 -0.029 0.000 0.818 661 S HN 0.416 nan 8.310 nan 0.000 0.472 662 K N 0.939 121.242 120.400 -0.161 0.000 2.025 662 K HA -0.078 4.249 4.320 0.011 0.000 0.207 662 K C 2.275 178.693 176.600 -0.303 0.000 1.049 662 K CA 1.263 57.440 56.287 -0.183 0.000 0.933 662 K CB -0.555 31.858 32.500 -0.146 0.000 0.714 662 K HN 0.380 nan 8.250 nan 0.000 0.438 663 G N -0.060 108.422 108.800 -0.531 0.000 2.422 663 G HA2 -0.220 3.746 3.960 0.011 0.000 0.218 663 G HA3 -0.220 3.746 3.960 0.011 0.000 0.218 663 G C 1.403 175.893 174.900 -0.685 0.000 1.146 663 G CA 1.334 45.853 45.100 -0.969 0.000 0.769 663 G HN 0.318 nan 8.290 nan 0.000 0.547 664 T N 0.961 115.217 114.554 -0.497 0.000 2.708 664 T HA -0.087 4.270 4.350 0.011 0.000 0.266 664 T C 2.194 176.704 174.700 -0.317 0.000 1.037 664 T CA 1.603 63.385 62.100 -0.530 0.000 1.146 664 T CB -0.202 68.406 68.868 -0.433 0.000 0.865 664 T HN 0.494 nan 8.240 nan 0.000 0.435 665 E N 0.900 120.977 120.200 -0.204 0.000 2.085 665 E HA -0.135 4.222 4.350 0.011 0.000 0.194 665 E C 2.386 178.941 176.600 -0.074 0.000 0.994 665 E CA 1.009 57.342 56.400 -0.112 0.000 0.801 665 E CB -0.072 29.571 29.700 -0.095 0.000 0.743 665 E HN 0.438 nan 8.360 nan 0.000 0.453 666 K N 0.405 120.746 120.400 -0.098 0.000 2.057 666 K HA -0.086 4.240 4.320 0.011 0.000 0.206 666 K C 2.248 178.875 176.600 0.043 0.000 1.050 666 K CA 1.026 57.291 56.287 -0.038 0.000 0.935 666 K CB -0.134 32.324 32.500 -0.071 0.000 0.715 666 K HN 0.054 nan 8.250 nan 0.000 0.439 667 A N 1.568 124.427 122.820 0.065 0.000 1.933 667 A HA -0.115 4.211 4.320 0.011 0.000 0.218 667 A C 2.130 179.866 177.584 0.253 0.000 1.175 667 A CA 1.191 53.366 52.037 0.230 0.000 0.628 667 A CB -0.588 18.655 19.000 0.406 0.000 0.814 667 A HN 0.148 nan 8.150 nan 0.000 0.444 668 L N -0.645 120.677 121.223 0.165 0.000 2.093 668 L HA -0.131 4.216 4.340 0.011 0.000 0.208 668 L C 2.807 179.778 176.870 0.168 0.000 1.085 668 L CA 1.283 56.234 54.840 0.186 0.000 0.755 668 L CB -0.428 41.697 42.059 0.110 0.000 0.904 668 L HN 0.314 nan 8.230 nan 0.000 0.435 669 S N -0.213 115.554 115.700 0.111 0.000 2.368 669 S HA -0.200 4.277 4.470 0.011 0.000 0.225 669 S C 1.957 176.662 174.600 0.175 0.000 1.030 669 S CA 1.380 59.641 58.200 0.103 0.000 0.999 669 S CB -0.098 63.132 63.200 0.050 0.000 0.844 669 S HN 0.209 nan 8.310 nan 0.000 0.459 670 K N 1.559 122.074 120.400 0.192 0.000 2.026 670 K HA 0.020 4.347 4.320 0.011 0.000 0.208 670 K C 1.922 178.727 176.600 0.342 0.000 1.048 670 K CA 0.946 57.382 56.287 0.249 0.000 0.929 670 K CB -0.801 31.862 32.500 0.270 0.000 0.713 670 K HN 0.223 nan 8.250 nan 0.000 0.439 671 L N 0.517 121.948 121.223 0.347 0.000 2.079 671 L HA -0.167 4.179 4.340 0.011 0.000 0.210 671 L C 2.060 179.114 176.870 0.307 0.000 1.081 671 L CA 2.139 57.186 54.840 0.345 0.000 0.752 671 L CB -0.816 41.435 42.059 0.319 0.000 0.896 671 L HN 0.476 nan 8.230 nan 0.000 0.433 672 H N -0.690 118.477 119.070 0.162 0.000 2.491 672 H HA -0.099 4.463 4.556 0.010 0.000 0.290 672 H C 2.036 177.382 175.328 0.029 0.000 1.050 672 H CA 1.738 57.846 56.048 0.100 0.000 1.309 672 H CB 0.178 29.979 29.762 0.065 0.000 1.392 672 H HN 0.536 nan 8.280 nan 0.000 0.554 673 E N -0.868 119.348 120.200 0.028 0.000 2.152 673 E HA -0.164 4.193 4.350 0.011 0.000 0.192 673 E C 1.130 177.490 176.600 -0.401 0.000 0.983 673 E CA 0.970 57.261 56.400 -0.182 0.000 0.818 673 E CB 0.034 29.617 29.700 -0.193 0.000 0.758 673 E HN 0.649 nan 8.360 nan 0.000 0.467 674 Y N -1.259 118.858 120.300 -0.305 0.000 2.490 674 Y HA 0.055 4.612 4.550 0.011 0.000 0.285 674 Y C 0.395 175.659 175.900 -1.060 0.000 1.117 674 Y CA 0.394 58.087 58.100 -0.678 0.000 1.262 674 Y CB 0.543 38.445 38.460 -0.929 0.000 1.043 674 Y HN -0.103 nan 8.280 nan 0.000 0.553 675 F N 0.773 120.596 119.950 -0.211 0.000 2.769 675 F HA 0.336 4.869 4.527 0.010 0.000 0.358 675 F C -1.946 173.656 175.800 -0.330 0.000 1.285 675 F CA -2.433 55.428 58.000 -0.232 0.000 1.199 675 F CB 1.095 39.973 39.000 -0.204 0.000 1.558 675 F HN -0.182 nan 8.300 nan 0.000 0.583 676 P HA -0.156 nan 4.420 nan 0.000 0.225 676 P C 0.566 177.729 177.300 -0.228 0.000 1.148 676 P CA 1.340 64.153 63.100 -0.478 0.000 0.779 676 P CB 0.360 31.887 31.700 -0.290 0.000 0.780 677 E N -0.733 119.425 120.200 -0.070 0.000 2.427 677 E HA 0.032 4.388 4.350 0.011 0.000 0.196 677 E C 1.307 177.935 176.600 0.046 0.000 1.028 677 E CA 0.043 56.447 56.400 0.006 0.000 0.864 677 E CB -0.585 29.128 29.700 0.020 0.000 0.813 677 E HN 0.311 nan 8.360 nan 0.000 0.514 678 M N 1.824 121.465 119.600 0.069 0.000 2.219 678 M HA 0.006 4.492 4.480 0.011 0.000 0.353 678 M C -0.394 176.016 176.300 0.183 0.000 1.304 678 M CA 0.176 55.542 55.300 0.110 0.000 1.115 678 M CB 0.632 33.308 32.600 0.126 0.000 1.664 678 M HN -0.049 nan 8.290 nan 0.000 0.459 679 Q N 5.537 125.389 119.800 0.086 0.000 2.307 679 Q HA 0.435 4.781 4.340 0.011 0.000 0.262 679 Q C -1.480 174.531 176.000 0.020 0.000 0.961 679 Q CA -0.585 55.251 55.803 0.055 0.000 0.882 679 Q CB 1.190 29.942 28.738 0.024 0.000 1.264 679 Q HN 0.824 nan 8.270 nan 0.000 0.446 680 I N 5.928 126.498 120.570 0.000 0.000 2.308 680 I HA -0.042 4.135 4.170 0.011 0.000 0.293 680 I C 0.977 177.084 176.117 -0.017 0.000 1.078 680 I CA -0.287 61.007 61.300 -0.009 0.000 1.292 680 I CB 0.790 38.776 38.000 -0.023 0.000 1.423 680 I HN 0.715 nan 8.210 nan 0.000 0.493 681 L N 6.333 127.542 121.223 -0.023 0.000 2.068 681 L HA 0.227 4.574 4.340 0.011 0.000 0.204 681 L C 0.842 177.712 176.870 -0.001 0.000 1.076 681 L CA 1.299 56.128 54.840 -0.018 0.000 0.753 681 L CB -0.031 42.008 42.059 -0.035 0.000 0.910 681 L HN 0.725 nan 8.230 nan 0.000 0.439 682 A N -2.064 120.760 122.820 0.007 0.000 2.532 682 A HA 0.330 4.656 4.320 0.011 0.000 0.296 682 A C 0.322 177.932 177.584 0.043 0.000 1.058 682 A CA 0.008 52.061 52.037 0.027 0.000 0.729 682 A CB 0.724 19.751 19.000 0.045 0.000 1.285 682 A HN -0.092 nan 8.150 nan 0.000 0.396 683 V N 1.556 121.493 119.914 0.037 0.000 2.720 683 V HA 0.026 4.152 4.120 0.011 0.000 0.256 683 V C 0.898 177.042 176.094 0.083 0.000 1.082 683 V CA 2.743 65.069 62.300 0.043 0.000 1.101 683 V CB 0.080 31.910 31.823 0.012 0.000 0.693 683 V HN 1.293 nan 8.190 nan 0.000 0.479 684 S N -0.664 115.090 115.700 0.091 0.000 2.659 684 S HA 0.651 5.128 4.470 0.011 0.000 0.312 684 S C 0.421 175.111 174.600 0.150 0.000 1.114 684 S CA -0.021 58.257 58.200 0.129 0.000 1.063 684 S CB 1.282 64.545 63.200 0.105 0.000 0.996 684 S HN 0.505 nan 8.310 nan 0.000 0.478 685 G N 2.989 111.922 108.800 0.221 0.000 3.605 685 G HA2 0.217 4.183 3.960 0.011 0.000 0.277 685 G HA3 0.217 4.183 3.960 0.011 0.000 0.277 685 G C 0.387 175.475 174.900 0.314 0.000 1.093 685 G CA -0.556 44.714 45.100 0.283 0.000 0.821 685 G HN 0.802 nan 8.290 nan 0.000 0.532 686 N N -1.528 117.313 118.700 0.235 0.000 2.800 686 N HA -0.228 4.518 4.740 0.011 0.000 0.250 686 N C 0.325 175.976 175.510 0.236 0.000 1.078 686 N CA 0.731 53.894 53.050 0.188 0.000 0.804 686 N CB -1.569 36.999 38.487 0.134 0.000 1.135 686 N HN 0.498 nan 8.380 nan 0.000 0.565 687 Y N -0.252 120.135 120.300 0.145 0.000 2.468 687 Y HA 0.240 4.797 4.550 0.012 0.000 0.268 687 Y C 1.716 177.700 175.900 0.140 0.000 1.177 687 Y CA -0.084 58.095 58.100 0.132 0.000 1.265 687 Y CB -0.055 38.539 38.460 0.222 0.000 1.103 687 Y HN 0.361 nan 8.280 nan 0.000 0.522 688 C N -0.789 118.590 119.300 0.133 0.000 2.455 688 C HA -0.080 4.386 4.460 0.011 0.000 0.281 688 C C 1.187 176.173 174.990 -0.008 0.000 1.237 688 C CA 1.129 60.194 59.018 0.079 0.000 1.726 688 C CB -1.229 26.577 27.740 0.110 0.000 2.068 688 C HN 0.327 nan 8.230 nan 0.000 0.466 689 T N 0.749 115.302 114.554 -0.001 0.000 2.824 689 T HA 0.397 4.754 4.350 0.011 0.000 0.280 689 T C -1.048 173.682 174.700 0.050 0.000 0.995 689 T CA 0.083 62.206 62.100 0.039 0.000 1.009 689 T CB 1.413 70.298 68.868 0.029 0.000 0.955 689 T HN 0.323 nan 8.240 nan 0.000 0.452 690 D N 2.053 122.491 120.400 0.063 0.000 2.280 690 D HA 0.320 4.967 4.640 0.011 0.000 0.236 690 D C 0.029 176.360 176.300 0.052 0.000 1.082 690 D CA -0.457 53.579 54.000 0.060 0.000 0.834 690 D CB 0.403 41.242 40.800 0.065 0.000 1.100 690 D HN 0.494 nan 8.370 nan 0.000 0.486 691 K N 0.953 121.382 120.400 0.048 0.000 3.230 691 K HA -0.230 4.097 4.320 0.011 0.000 0.285 691 K C -0.630 175.989 176.600 0.031 0.000 1.196 691 K CA 0.693 57.005 56.287 0.040 0.000 0.838 691 K CB -0.954 31.570 32.500 0.041 0.000 1.262 691 K HN 0.333 nan 8.250 nan 0.000 0.492 692 K N 0.173 120.591 120.400 0.031 0.000 2.498 692 K HA 0.332 4.658 4.320 0.011 0.000 0.254 692 K C -2.714 173.897 176.600 0.018 0.000 0.933 692 K CA -1.954 54.347 56.287 0.023 0.000 0.806 692 K CB 1.721 34.238 32.500 0.029 0.000 1.301 692 K HN -0.219 nan 8.250 nan 0.000 0.432 693 P HA 0.251 nan 4.420 nan 0.000 0.271 693 P C -1.371 175.933 177.300 0.007 0.000 1.220 693 P CA -0.348 62.749 63.100 -0.004 0.000 0.768 693 P CB 1.142 32.825 31.700 -0.028 0.000 0.848 694 A N 2.354 125.186 122.820 0.020 0.000 2.517 694 A HA 0.566 4.892 4.320 0.011 0.000 0.297 694 A C 0.836 178.456 177.584 0.059 0.000 1.050 694 A CA -0.152 51.903 52.037 0.029 0.000 0.694 694 A CB 1.235 20.249 19.000 0.023 0.000 1.277 694 A HN 0.399 nan 8.150 nan 0.000 0.400 695 A N 1.704 124.562 122.820 0.062 0.000 1.969 695 A HA -0.025 4.301 4.320 0.011 0.000 0.218 695 A C 1.769 179.426 177.584 0.121 0.000 1.169 695 A CA 1.750 53.859 52.037 0.121 0.000 0.635 695 A CB -0.589 18.470 19.000 0.099 0.000 0.810 695 A HN 1.281 nan 8.150 nan 0.000 0.445 696 I N -0.085 120.504 120.570 0.032 0.000 2.286 696 I HA -0.274 3.903 4.170 0.011 0.000 0.248 696 I C 1.793 177.886 176.117 -0.040 0.000 1.115 696 I CA 1.591 62.859 61.300 -0.053 0.000 1.392 696 I CB -0.139 37.749 38.000 -0.186 0.000 1.065 696 I HN 0.274 nan 8.210 nan 0.000 0.418 697 N N 0.320 119.033 118.700 0.022 0.000 2.216 697 N HA -0.233 4.513 4.740 0.011 0.000 0.183 697 N C 1.466 177.041 175.510 0.108 0.000 1.017 697 N CA 1.409 54.486 53.050 0.045 0.000 0.861 697 N CB -0.616 37.913 38.487 0.071 0.000 0.986 697 N HN 0.630 nan 8.380 nan 0.000 0.428 698 W N 1.534 122.816 121.300 -0.031 0.000 2.381 698 W HA -0.014 4.656 4.660 0.017 0.000 0.301 698 W C 1.434 177.936 176.519 -0.028 0.000 1.205 698 W CA 0.729 58.067 57.345 -0.013 0.000 1.285 698 W CB -0.124 29.343 29.460 0.012 0.000 1.133 698 W HN -0.029 nan 8.180 nan 0.000 0.521 699 I N 0.476 121.027 120.570 -0.032 0.000 2.400 699 I HA -0.188 3.989 4.170 0.011 0.000 0.248 699 I C 2.014 178.019 176.117 -0.186 0.000 1.109 699 I CA 1.314 62.519 61.300 -0.159 0.000 1.425 699 I CB -0.399 37.582 38.000 -0.031 0.000 1.094 699 I HN -0.129 nan 8.210 nan 0.000 0.425 700 E N 0.554 120.661 120.200 -0.155 0.000 2.460 700 E HA 0.225 4.582 4.350 0.011 0.000 0.200 700 E C 0.693 177.212 176.600 -0.135 0.000 1.011 700 E CA 0.323 56.620 56.400 -0.172 0.000 0.912 700 E CB 0.605 30.166 29.700 -0.230 0.000 0.953 700 E HN 0.449 nan 8.360 nan 0.000 0.494 701 G N 1.977 110.710 108.800 -0.111 0.000 2.758 701 G HA2 -0.257 3.709 3.960 0.011 0.000 0.686 701 G HA3 -0.257 3.709 3.960 0.011 0.000 0.686 701 G C -0.616 174.260 174.900 -0.041 0.000 1.389 701 G CA -0.246 44.809 45.100 -0.075 0.000 0.845 701 G HN 0.180 nan 8.290 nan 0.000 0.572 702 R N 0.500 120.994 120.500 -0.010 0.000 2.536 702 R HA 0.580 4.926 4.340 0.011 0.000 0.269 702 R C 0.928 177.243 176.300 0.025 0.000 1.113 702 R CA 0.773 56.880 56.100 0.012 0.000 0.948 702 R CB 1.066 31.380 30.300 0.024 0.000 1.237 702 R HN 2.818 nan 8.270 nan 0.000 0.441 703 G N 3.274 112.092 108.800 0.030 0.000 2.536 703 G HA2 -0.324 3.642 3.960 0.011 0.000 0.280 703 G HA3 -0.324 3.642 3.960 0.011 0.000 0.280 703 G C -1.021 173.891 174.900 0.019 0.000 1.152 703 G CA 0.165 45.284 45.100 0.031 0.000 0.970 703 G HN 0.495 nan 8.290 nan 0.000 0.549 704 K N 0.714 121.126 120.400 0.019 0.000 2.185 704 K HA 0.650 4.977 4.320 0.011 0.000 0.269 704 K C -0.485 176.116 176.600 0.001 0.000 0.987 704 K CA -0.106 56.186 56.287 0.007 0.000 0.865 704 K CB 1.737 34.241 32.500 0.006 0.000 1.090 704 K HN 0.427 nan 8.250 nan 0.000 0.450 705 S N 1.764 117.455 115.700 -0.015 0.000 2.429 705 S HA 0.504 4.981 4.470 0.011 0.000 0.302 705 S C -0.719 173.865 174.600 -0.027 0.000 1.115 705 S CA -0.837 57.343 58.200 -0.032 0.000 1.095 705 S CB 0.980 64.145 63.200 -0.059 0.000 0.987 705 S HN 0.253 nan 8.310 nan 0.000 0.474 706 V N 3.168 123.068 119.914 -0.023 0.000 2.876 706 V HA 0.700 4.827 4.120 0.011 0.000 0.312 706 V C -0.613 175.471 176.094 -0.018 0.000 1.085 706 V CA -0.757 61.532 62.300 -0.017 0.000 0.945 706 V CB 2.138 33.955 31.823 -0.010 0.000 1.017 706 V HN 0.593 nan 8.190 nan 0.000 0.428 707 V N 3.583 123.489 119.914 -0.013 0.000 2.789 707 V HA 0.854 4.981 4.120 0.011 0.000 0.311 707 V C -0.661 175.431 176.094 -0.004 0.000 1.073 707 V CA -0.260 62.035 62.300 -0.008 0.000 0.921 707 V CB 1.687 33.506 31.823 -0.006 0.000 1.009 707 V HN 1.325 nan 8.190 nan 0.000 0.426 708 C N 4.335 123.629 119.300 -0.009 0.000 2.994 708 C HA 1.026 5.492 4.460 0.011 0.000 0.304 708 C C -0.887 174.079 174.990 -0.040 0.000 1.273 708 C CA -0.354 58.656 59.018 -0.013 0.000 1.537 708 C CB 1.300 29.031 27.740 -0.015 0.000 2.001 708 C HN 1.159 nan 8.230 nan 0.000 0.471 709 E N 1.683 121.856 120.200 -0.046 0.000 2.430 709 E HA 0.814 5.170 4.350 0.011 0.000 0.279 709 E C -1.193 175.349 176.600 -0.096 0.000 1.003 709 E CA -0.754 55.570 56.400 -0.126 0.000 0.801 709 E CB 1.904 31.571 29.700 -0.056 0.000 1.313 709 E HN 1.944 nan 8.360 nan 0.000 0.459 710 A N 0.593 123.307 122.820 -0.176 0.000 2.608 710 A HA 0.568 4.894 4.320 0.011 0.000 0.292 710 A C -1.721 175.822 177.584 -0.068 0.000 1.066 710 A CA -0.651 51.342 52.037 -0.073 0.000 0.676 710 A CB 1.834 20.802 19.000 -0.053 0.000 1.277 710 A HN 0.363 nan 8.150 nan 0.000 0.413 711 V N 2.372 122.303 119.914 0.028 0.000 2.444 711 V HA 0.450 4.577 4.120 0.011 0.000 0.294 711 V C -0.841 175.277 176.094 0.039 0.000 1.022 711 V CA -0.487 61.856 62.300 0.073 0.000 0.850 711 V CB 1.464 33.359 31.823 0.121 0.000 0.992 711 V HN 0.648 nan 8.190 nan 0.000 0.426 712 I N 6.461 127.050 120.570 0.032 0.000 2.312 712 I HA 0.417 4.594 4.170 0.011 0.000 0.290 712 I C -2.422 173.712 176.117 0.029 0.000 1.008 712 I CA -2.920 58.393 61.300 0.023 0.000 1.226 712 I CB 1.303 39.311 38.000 0.013 0.000 1.371 712 I HN 0.338 nan 8.210 nan 0.000 0.468 713 P HA 0.084 nan 4.420 nan 0.000 0.267 713 P C 0.756 178.069 177.300 0.021 0.000 1.200 713 P CA 0.063 63.178 63.100 0.024 0.000 0.772 713 P CB 0.901 32.613 31.700 0.020 0.000 0.855 714 A N 4.137 126.969 122.820 0.021 0.000 1.927 714 A HA -0.293 4.033 4.320 0.011 0.000 0.220 714 A C 2.073 179.665 177.584 0.014 0.000 1.185 714 A CA 2.034 54.081 52.037 0.017 0.000 0.639 714 A CB -1.186 17.824 19.000 0.016 0.000 0.820 714 A HN 0.589 nan 8.150 nan 0.000 0.451 715 K N -0.576 119.832 120.400 0.013 0.000 2.097 715 K HA -0.076 4.251 4.320 0.011 0.000 0.206 715 K C 1.745 178.351 176.600 0.010 0.000 1.049 715 K CA 1.481 57.775 56.287 0.010 0.000 0.933 715 K CB -0.196 32.310 32.500 0.010 0.000 0.717 715 K HN 0.296 nan 8.250 nan 0.000 0.442 716 V N 0.469 120.390 119.914 0.011 0.000 2.453 716 V HA -0.179 3.947 4.120 0.011 0.000 0.247 716 V C 2.208 178.309 176.094 0.010 0.000 1.048 716 V CA 1.194 63.500 62.300 0.011 0.000 1.049 716 V CB 0.031 31.861 31.823 0.012 0.000 0.672 716 V HN 0.122 nan 8.190 nan 0.000 0.457 717 V N -0.072 119.849 119.914 0.012 0.000 2.407 717 V HA -0.256 3.870 4.120 0.011 0.000 0.248 717 V C 2.570 178.669 176.094 0.009 0.000 1.055 717 V CA 2.204 64.511 62.300 0.011 0.000 1.049 717 V CB -0.722 31.109 31.823 0.013 0.000 0.662 717 V HN 0.419 nan 8.190 nan 0.000 0.455 718 R N 0.161 120.667 120.500 0.009 0.000 2.061 718 R HA -0.106 4.241 4.340 0.011 0.000 0.230 718 R C 2.337 178.641 176.300 0.006 0.000 1.140 718 R CA 1.760 57.864 56.100 0.007 0.000 0.940 718 R CB -0.223 30.081 30.300 0.007 0.000 0.839 718 R HN 0.635 nan 8.270 nan 0.000 0.429 719 E N -0.996 119.208 120.200 0.006 0.000 2.112 719 E HA -0.080 4.277 4.350 0.011 0.000 0.190 719 E C 1.807 178.411 176.600 0.006 0.000 0.979 719 E CA 1.144 57.547 56.400 0.006 0.000 0.814 719 E CB 0.284 29.988 29.700 0.006 0.000 0.762 719 E HN 0.125 nan 8.360 nan 0.000 0.460 720 V N 0.970 120.888 119.914 0.007 0.000 2.492 720 V HA -0.070 4.056 4.120 0.011 0.000 0.241 720 V C 1.995 178.093 176.094 0.006 0.000 1.041 720 V CA 0.920 63.224 62.300 0.007 0.000 1.057 720 V CB -0.072 31.756 31.823 0.008 0.000 0.711 720 V HN 0.197 nan 8.190 nan 0.000 0.468 721 L N -0.322 120.905 121.223 0.006 0.000 2.509 721 L HA 0.163 4.510 4.340 0.011 0.000 0.222 721 L C 0.753 177.625 176.870 0.003 0.000 1.123 721 L CA 0.138 54.981 54.840 0.005 0.000 0.856 721 L CB -0.133 41.930 42.059 0.006 0.000 0.985 721 L HN 0.247 nan 8.230 nan 0.000 0.456 722 K N 0.608 121.010 120.400 0.003 0.000 3.117 722 K HA -0.178 4.149 4.320 0.011 0.000 0.269 722 K C 0.133 176.734 176.600 0.001 0.000 1.098 722 K CA 0.976 57.264 56.287 0.002 0.000 0.785 722 K CB -2.334 30.166 32.500 0.000 0.000 1.242 722 K HN 0.464 nan 8.250 nan 0.000 0.491 723 T N -1.565 112.991 114.554 0.003 0.000 2.612 723 T HA 0.588 4.945 4.350 0.011 0.000 0.296 723 T C -1.130 173.574 174.700 0.006 0.000 1.148 723 T CA 0.325 62.427 62.100 0.003 0.000 1.077 723 T CB 1.731 70.600 68.868 0.002 0.000 1.591 723 T HN 0.289 nan 8.240 nan 0.000 0.479 724 T N -1.260 113.298 114.554 0.007 0.000 2.924 724 T HA 0.492 4.849 4.350 0.011 0.000 0.291 724 T C 1.051 175.759 174.700 0.012 0.000 1.045 724 T CA -0.200 61.906 62.100 0.010 0.000 1.015 724 T CB 1.122 69.996 68.868 0.009 0.000 1.103 724 T HN 0.444 nan 8.240 nan 0.000 0.496 725 T N 0.451 115.014 114.554 0.016 0.000 2.746 725 T HA -0.099 4.257 4.350 0.011 0.000 0.267 725 T C 1.655 176.368 174.700 0.021 0.000 1.039 725 T CA 1.838 63.951 62.100 0.022 0.000 1.142 725 T CB -0.395 68.489 68.868 0.027 0.000 0.866 725 T HN 0.844 nan 8.240 nan 0.000 0.444 726 E N 0.796 121.007 120.200 0.018 0.000 2.051 726 E HA -0.146 4.210 4.350 0.011 0.000 0.192 726 E C 2.372 178.981 176.600 0.015 0.000 0.991 726 E CA 1.118 57.528 56.400 0.016 0.000 0.799 726 E CB -0.212 29.495 29.700 0.013 0.000 0.748 726 E HN 0.475 nan 8.360 nan 0.000 0.449 727 A N 0.801 123.628 122.820 0.011 0.000 1.930 727 A HA -0.155 4.172 4.320 0.011 0.000 0.217 727 A C 2.211 179.801 177.584 0.010 0.000 1.175 727 A CA 1.497 53.540 52.037 0.009 0.000 0.627 727 A CB -0.447 18.556 19.000 0.005 0.000 0.815 727 A HN 0.313 nan 8.150 nan 0.000 0.443 728 M N -0.876 118.731 119.600 0.012 0.000 2.132 728 M HA -0.072 4.414 4.480 0.011 0.000 0.263 728 M C 2.082 178.394 176.300 0.019 0.000 1.065 728 M CA 1.429 56.737 55.300 0.013 0.000 1.122 728 M CB -0.454 32.154 32.600 0.013 0.000 1.365 728 M HN 0.405 nan 8.290 nan 0.000 0.411 729 I N -0.167 120.417 120.570 0.024 0.000 2.252 729 I HA -0.253 3.923 4.170 0.011 0.000 0.245 729 I C 2.419 178.551 176.117 0.026 0.000 1.102 729 I CA 1.007 62.325 61.300 0.030 0.000 1.385 729 I CB -0.379 37.641 38.000 0.034 0.000 1.064 729 I HN 0.241 nan 8.210 nan 0.000 0.414 730 E N 0.458 120.670 120.200 0.020 0.000 2.077 730 E HA -0.154 4.202 4.350 0.011 0.000 0.193 730 E C 2.419 179.029 176.600 0.016 0.000 0.989 730 E CA 1.136 57.546 56.400 0.017 0.000 0.800 730 E CB -0.363 29.344 29.700 0.012 0.000 0.746 730 E HN 0.318 nan 8.360 nan 0.000 0.452 731 V N 1.664 121.586 119.914 0.013 0.000 2.358 731 V HA -0.234 3.893 4.120 0.011 0.000 0.246 731 V C 2.228 178.332 176.094 0.017 0.000 1.047 731 V CA 1.817 64.123 62.300 0.010 0.000 1.035 731 V CB -0.653 31.172 31.823 0.003 0.000 0.658 731 V HN 0.234 nan 8.190 nan 0.000 0.452 732 N N 0.327 119.041 118.700 0.024 0.000 2.084 732 N HA -0.142 4.605 4.740 0.011 0.000 0.190 732 N C 1.673 177.209 175.510 0.045 0.000 1.030 732 N CA 1.678 54.749 53.050 0.035 0.000 0.849 732 N CB -0.208 38.302 38.487 0.039 0.000 1.012 732 N HN 0.460 nan 8.380 nan 0.000 0.423 733 I N 0.257 120.851 120.570 0.041 0.000 2.252 733 I HA -0.214 3.962 4.170 0.011 0.000 0.245 733 I C 1.457 177.600 176.117 0.042 0.000 1.102 733 I CA 0.902 62.228 61.300 0.044 0.000 1.385 733 I CB -0.285 37.736 38.000 0.035 0.000 1.064 733 I HN 0.279 nan 8.210 nan 0.000 0.414 734 N N 0.460 119.178 118.700 0.030 0.000 2.446 734 N HA -0.115 4.632 4.740 0.011 0.000 0.179 734 N C 1.655 177.177 175.510 0.019 0.000 1.054 734 N CA 0.741 53.805 53.050 0.023 0.000 0.905 734 N CB 0.253 38.749 38.487 0.015 0.000 0.973 734 N HN 0.460 nan 8.380 nan 0.000 0.448 735 K N 0.838 121.249 120.400 0.020 0.000 2.214 735 K HA 0.118 4.445 4.320 0.011 0.000 0.210 735 K C 1.153 177.763 176.600 0.017 0.000 1.036 735 K CA 0.226 56.518 56.287 0.008 0.000 0.958 735 K CB 0.211 32.712 32.500 0.000 0.000 0.973 735 K HN -0.133 nan 8.250 nan 0.000 0.466 736 N N 1.014 119.740 118.700 0.042 0.000 2.331 736 N HA -0.045 4.702 4.740 0.011 0.000 0.180 736 N C 1.719 177.332 175.510 0.172 0.000 1.019 736 N CA 0.889 53.985 53.050 0.076 0.000 0.881 736 N CB 0.129 38.669 38.487 0.089 0.000 0.972 736 N HN 0.251 nan 8.380 nan 0.000 0.435 737 L N -0.732 120.585 121.223 0.157 0.000 2.416 737 L HA 0.137 4.484 4.340 0.011 0.000 0.188 737 L C 2.082 179.054 176.870 0.170 0.000 1.145 737 L CA 0.260 55.230 54.840 0.217 0.000 0.826 737 L CB -0.683 41.447 42.059 0.119 0.000 1.064 737 L HN -0.173 nan 8.230 nan 0.000 0.490 738 V N 0.796 120.765 119.914 0.091 0.000 2.295 738 V HA -0.175 3.951 4.120 0.011 0.000 0.246 738 V C 2.617 178.733 176.094 0.037 0.000 1.049 738 V CA 2.133 64.469 62.300 0.061 0.000 1.024 738 V CB -1.424 30.422 31.823 0.038 0.000 0.648 738 V HN 0.601 nan 8.190 nan 0.000 0.447 739 G N -0.430 108.381 108.800 0.018 0.000 2.421 739 G HA2 -0.238 3.728 3.960 0.011 0.000 0.216 739 G HA3 -0.238 3.728 3.960 0.011 0.000 0.216 739 G C 1.839 176.710 174.900 -0.049 0.000 1.171 739 G CA 1.194 46.285 45.100 -0.014 0.000 0.775 739 G HN 0.510 nan 8.290 nan 0.000 0.543 740 S N 1.016 116.669 115.700 -0.079 0.000 2.382 740 S HA 0.003 4.479 4.470 0.011 0.000 0.228 740 S C 2.747 177.243 174.600 -0.173 0.000 1.027 740 S CA 1.152 59.214 58.200 -0.230 0.000 0.991 740 S CB -0.313 62.588 63.200 -0.499 0.000 0.823 740 S HN 0.593 nan 8.310 nan 0.000 0.469 741 A N 1.731 124.555 122.820 0.006 0.000 1.898 741 A HA -0.048 4.279 4.320 0.011 0.000 0.216 741 A C 2.062 179.650 177.584 0.007 0.000 1.181 741 A CA 1.301 53.379 52.037 0.069 0.000 0.620 741 A CB -0.479 18.598 19.000 0.129 0.000 0.819 741 A HN 0.352 nan 8.150 nan 0.000 0.442 742 M N -0.280 119.317 119.600 -0.006 0.000 2.213 742 M HA -0.033 4.453 4.480 0.011 0.000 0.263 742 M C 2.231 178.511 176.300 -0.034 0.000 1.062 742 M CA 1.332 56.623 55.300 -0.015 0.000 1.105 742 M CB -1.509 31.083 32.600 -0.013 0.000 1.385 742 M HN 0.464 nan 8.290 nan 0.000 0.417 743 A N -0.576 122.208 122.820 -0.060 0.000 2.238 743 A HA 0.394 4.720 4.320 0.011 0.000 0.208 743 A C 1.512 179.045 177.584 -0.084 0.000 1.177 743 A CA 0.798 52.790 52.037 -0.076 0.000 0.804 743 A CB -0.866 18.074 19.000 -0.101 0.000 0.823 743 A HN 0.642 nan 8.150 nan 0.000 0.482 744 G N -0.141 108.613 108.800 -0.077 0.000 2.298 744 G HA2 -0.173 3.794 3.960 0.011 0.000 0.287 744 G HA3 -0.173 3.794 3.960 0.011 0.000 0.287 744 G C 0.176 175.005 174.900 -0.117 0.000 1.075 744 G CA 0.568 45.626 45.100 -0.070 0.000 0.960 744 G HN 1.060 nan 8.290 nan 0.000 0.502 745 S N -0.585 114.996 115.700 -0.199 0.000 2.554 745 S HA 0.742 5.218 4.470 0.011 0.000 0.278 745 S C 0.366 174.776 174.600 -0.315 0.000 1.242 745 S CA -0.848 57.163 58.200 -0.315 0.000 1.051 745 S CB 0.448 63.333 63.200 -0.524 0.000 0.986 745 S HN 0.408 nan 8.310 nan 0.000 0.502 746 I N 4.218 124.606 120.570 -0.304 0.000 2.390 746 I HA 0.411 4.587 4.170 0.011 0.000 0.283 746 I C 1.252 177.020 176.117 -0.582 0.000 1.016 746 I CA 0.103 61.206 61.300 -0.329 0.000 1.151 746 I CB 0.196 38.078 38.000 -0.196 0.000 1.293 746 I HN 1.027 nan 8.210 nan 0.000 0.458 747 G N 4.864 113.067 108.800 -0.996 0.000 2.176 747 G HA2 -0.210 3.756 3.960 0.011 0.000 0.253 747 G HA3 -0.210 3.756 3.960 0.011 0.000 0.253 747 G C 0.823 175.363 174.900 -0.600 0.000 0.979 747 G CA 0.012 44.338 45.100 -1.290 0.000 0.641 747 G HN 0.928 nan 8.290 nan 0.000 0.530 748 G N -0.126 108.315 108.800 -0.597 0.000 4.084 748 G HA2 0.481 4.448 3.960 0.011 0.000 0.293 748 G HA3 0.481 4.448 3.960 0.011 0.000 0.293 748 G C 0.081 174.685 174.900 -0.494 0.000 1.303 748 G CA -0.441 44.398 45.100 -0.434 0.000 1.289 748 G HN 0.394 nan 8.290 nan 0.000 0.609 749 Y N 1.485 121.694 120.300 -0.151 0.000 2.928 749 Y HA 0.244 4.801 4.550 0.011 0.000 0.390 749 Y C 0.714 176.614 175.900 -0.001 0.000 1.101 749 Y CA -0.928 57.139 58.100 -0.056 0.000 1.777 749 Y CB -0.373 38.077 38.460 -0.017 0.000 1.720 749 Y HN 0.574 nan 8.280 nan 0.000 0.484 750 N N -1.979 116.749 118.700 0.046 0.000 2.934 750 N HA 0.660 5.407 4.740 0.011 0.000 0.253 750 N C 0.152 175.683 175.510 0.036 0.000 1.466 750 N CA -0.528 52.558 53.050 0.060 0.000 0.858 750 N CB 0.800 39.325 38.487 0.062 0.000 1.459 750 N HN -0.059 nan 8.380 nan 0.000 0.532 751 A N -0.389 122.476 122.820 0.075 0.000 1.861 751 A HA 0.070 4.397 4.320 0.011 0.000 0.212 751 A C 0.760 178.435 177.584 0.150 0.000 1.199 751 A CA 1.629 53.709 52.037 0.073 0.000 0.613 751 A CB -0.964 18.067 19.000 0.051 0.000 0.846 751 A HN 0.990 nan 8.150 nan 0.000 0.446 752 H N -5.011 114.041 119.070 -0.029 0.000 3.407 752 H HA 0.635 5.198 4.556 0.011 0.000 0.222 752 H C 0.724 176.029 175.328 -0.039 0.000 1.357 752 H CA 0.074 56.100 56.048 -0.037 0.000 1.145 752 H CB -0.223 29.519 29.762 -0.032 0.000 2.622 752 H HN 0.240 nan 8.280 nan 0.000 0.556 753 A N 1.277 124.044 122.820 -0.088 0.000 1.948 753 A HA -0.146 4.181 4.320 0.011 0.000 0.220 753 A C 2.569 180.047 177.584 -0.176 0.000 1.177 753 A CA 2.001 53.949 52.037 -0.148 0.000 0.636 753 A CB -0.881 18.081 19.000 -0.063 0.000 0.815 753 A HN 0.768 nan 8.150 nan 0.000 0.449 754 A N -0.007 122.735 122.820 -0.129 0.000 1.978 754 A HA -0.223 4.104 4.320 0.011 0.000 0.220 754 A C 1.959 179.454 177.584 -0.148 0.000 1.170 754 A CA 1.862 53.818 52.037 -0.135 0.000 0.636 754 A CB -0.604 18.342 19.000 -0.089 0.000 0.810 754 A HN 0.558 nan 8.150 nan 0.000 0.448 755 N N -0.155 118.456 118.700 -0.148 0.000 2.084 755 N HA -0.109 4.638 4.740 0.011 0.000 0.190 755 N C 1.512 176.928 175.510 -0.157 0.000 1.030 755 N CA 1.563 54.538 53.050 -0.124 0.000 0.849 755 N CB -0.403 38.037 38.487 -0.078 0.000 1.012 755 N HN 0.442 nan 8.380 nan 0.000 0.423 756 I N 0.352 120.780 120.570 -0.236 0.000 2.202 756 I HA -0.166 4.011 4.170 0.011 0.000 0.242 756 I C 2.249 178.276 176.117 -0.149 0.000 1.091 756 I CA 0.553 61.746 61.300 -0.177 0.000 1.368 756 I CB -0.518 37.363 38.000 -0.197 0.000 1.058 756 I HN -0.125 nan 8.210 nan 0.000 0.410 757 V N 0.241 120.026 119.914 -0.214 0.000 2.287 757 V HA -0.349 3.777 4.120 0.011 0.000 0.248 757 V C 2.481 178.341 176.094 -0.389 0.000 1.053 757 V CA 2.587 64.675 62.300 -0.352 0.000 1.027 757 V CB -1.158 30.385 31.823 -0.467 0.000 0.646 757 V HN 0.478 nan 8.190 nan 0.000 0.447 758 T N 0.243 114.638 114.554 -0.264 0.000 2.708 758 T HA -0.167 4.190 4.350 0.011 0.000 0.266 758 T C 2.050 176.736 174.700 -0.023 0.000 1.037 758 T CA 1.646 63.661 62.100 -0.141 0.000 1.146 758 T CB -0.469 68.342 68.868 -0.095 0.000 0.865 758 T HN 0.584 nan 8.240 nan 0.000 0.435 759 A N 1.024 123.827 122.820 -0.029 0.000 1.902 759 A HA -0.018 4.308 4.320 0.011 0.000 0.217 759 A C 2.298 179.909 177.584 0.045 0.000 1.181 759 A CA 1.246 53.288 52.037 0.008 0.000 0.623 759 A CB -0.754 18.241 19.000 -0.008 0.000 0.818 759 A HN 0.526 nan 8.150 nan 0.000 0.443 760 I N -2.027 118.579 120.570 0.059 0.000 2.252 760 I HA -0.221 3.956 4.170 0.011 0.000 0.245 760 I C 2.337 178.574 176.117 0.200 0.000 1.102 760 I CA 1.078 62.443 61.300 0.109 0.000 1.385 760 I CB -0.383 37.685 38.000 0.112 0.000 1.064 760 I HN 0.325 nan 8.210 nan 0.000 0.414 761 Y N 0.858 121.144 120.300 -0.023 0.000 2.165 761 Y HA -0.211 4.344 4.550 0.008 0.000 0.286 761 Y C 2.439 178.333 175.900 -0.010 0.000 1.155 761 Y CA 1.143 59.233 58.100 -0.017 0.000 1.164 761 Y CB -0.683 37.768 38.460 -0.015 0.000 0.978 761 Y HN 0.106 nan 8.280 nan 0.000 0.513 762 I N -0.863 119.802 120.570 0.158 0.000 2.252 762 I HA -0.292 3.885 4.170 0.011 0.000 0.245 762 I C 2.516 178.665 176.117 0.054 0.000 1.102 762 I CA 1.152 62.503 61.300 0.085 0.000 1.385 762 I CB -0.567 37.472 38.000 0.066 0.000 1.064 762 I HN 0.126 nan 8.210 nan 0.000 0.414 763 A N -0.419 122.432 122.820 0.052 0.000 1.930 763 A HA -0.195 4.131 4.320 0.011 0.000 0.217 763 A C 2.075 179.668 177.584 0.015 0.000 1.175 763 A CA 1.451 53.507 52.037 0.032 0.000 0.627 763 A CB -0.891 18.128 19.000 0.031 0.000 0.815 763 A HN 0.569 nan 8.150 nan 0.000 0.443 764 C N -0.755 118.549 119.300 0.008 0.000 2.693 764 C HA 0.493 4.959 4.460 0.011 0.000 0.286 764 C C 1.769 176.727 174.990 -0.054 0.000 1.277 764 C CA -0.131 58.871 59.018 -0.028 0.000 1.705 764 C CB -1.219 26.494 27.740 -0.045 0.000 1.879 764 C HN 1.042 nan 8.230 nan 0.000 0.607 765 G N 1.274 110.054 108.800 -0.034 0.000 2.179 765 G HA2 -0.192 3.775 3.960 0.011 0.000 0.257 765 G HA3 -0.192 3.775 3.960 0.011 0.000 0.257 765 G C 0.054 174.905 174.900 -0.083 0.000 1.010 765 G CA 0.109 45.184 45.100 -0.042 0.000 0.736 765 G HN 0.528 nan 8.290 nan 0.000 0.513 766 Q N -0.067 119.652 119.800 -0.135 0.000 2.308 766 Q HA 0.360 4.706 4.340 0.011 0.000 0.207 766 Q C -0.099 175.844 176.000 -0.096 0.000 1.035 766 Q CA -0.536 55.115 55.803 -0.253 0.000 1.008 766 Q CB 0.534 28.836 28.738 -0.726 0.000 1.168 766 Q HN 0.311 nan 8.270 nan 0.000 0.565 767 D N 0.003 120.359 120.400 -0.074 0.000 2.393 767 D HA 0.256 4.902 4.640 0.011 0.000 0.232 767 D C 0.326 176.734 176.300 0.180 0.000 1.192 767 D CA -0.106 53.920 54.000 0.044 0.000 0.882 767 D CB 0.963 41.783 40.800 0.034 0.000 1.038 767 D HN 0.519 nan 8.370 nan 0.000 0.499 768 A N 3.808 126.729 122.820 0.168 0.000 2.019 768 A HA -0.077 4.249 4.320 0.011 0.000 0.219 768 A C 2.046 179.699 177.584 0.116 0.000 1.164 768 A CA 1.578 53.727 52.037 0.186 0.000 0.644 768 A CB -0.246 18.820 19.000 0.111 0.000 0.805 768 A HN 0.612 nan 8.150 nan 0.000 0.449 769 A N -0.793 122.081 122.820 0.089 0.000 2.121 769 A HA -0.146 4.181 4.320 0.011 0.000 0.218 769 A C 1.902 179.527 177.584 0.067 0.000 1.154 769 A CA 1.285 53.357 52.037 0.059 0.000 0.679 769 A CB -0.420 18.608 19.000 0.046 0.000 0.795 769 A HN 0.658 nan 8.150 nan 0.000 0.458 770 Q N -0.640 119.230 119.800 0.118 0.000 2.482 770 Q HA -0.091 4.255 4.340 0.011 0.000 0.209 770 Q C 1.462 177.515 176.000 0.088 0.000 0.961 770 Q CA 0.507 56.389 55.803 0.131 0.000 0.945 770 Q CB -0.206 28.645 28.738 0.188 0.000 1.012 770 Q HN 0.748 nan 8.270 nan 0.000 0.515 771 N N 0.210 118.916 118.700 0.009 0.000 2.272 771 N HA -0.149 4.598 4.740 0.011 0.000 0.185 771 N C 1.390 176.858 175.510 -0.070 0.000 1.014 771 N CA 0.874 53.847 53.050 -0.128 0.000 0.870 771 N CB 0.038 38.444 38.487 -0.134 0.000 0.975 771 N HN 0.004 nan 8.380 nan 0.000 0.433 772 V N -0.305 119.595 119.914 -0.022 0.000 2.231 772 V HA -0.198 3.929 4.120 0.011 0.000 0.248 772 V C 2.270 178.360 176.094 -0.007 0.000 1.054 772 V CA 2.223 64.513 62.300 -0.016 0.000 1.015 772 V CB -1.213 30.610 31.823 0.001 0.000 0.638 772 V HN 0.568 nan 8.190 nan 0.000 0.444 773 G N -1.774 107.038 108.800 0.019 0.000 2.545 773 G HA2 -0.093 3.874 3.960 0.011 0.000 0.212 773 G HA3 -0.093 3.874 3.960 0.011 0.000 0.212 773 G C 1.719 176.649 174.900 0.050 0.000 1.144 773 G CA 0.729 45.855 45.100 0.042 0.000 0.813 773 G HN 0.476 nan 8.290 nan 0.000 0.531 774 S N 1.258 116.978 115.700 0.034 0.000 2.419 774 S HA -0.137 4.339 4.470 0.011 0.000 0.233 774 S C 2.560 177.145 174.600 -0.026 0.000 1.016 774 S CA 1.498 59.715 58.200 0.027 0.000 0.974 774 S CB -0.174 63.044 63.200 0.029 0.000 0.786 774 S HN 0.593 nan 8.310 nan 0.000 0.492 775 S N 1.299 116.966 115.700 -0.056 0.000 2.562 775 S HA 0.090 4.567 4.470 0.011 0.000 0.221 775 S C 0.384 174.988 174.600 0.007 0.000 0.975 775 S CA -0.303 57.861 58.200 -0.061 0.000 0.918 775 S CB -0.384 62.758 63.200 -0.098 0.000 0.772 775 S HN 0.260 nan 8.310 nan 0.000 0.531 776 N N 1.982 120.723 118.700 0.068 0.000 2.359 776 N HA 0.191 4.937 4.740 0.011 0.000 0.261 776 N C -0.618 175.050 175.510 0.263 0.000 1.267 776 N CA 0.322 53.476 53.050 0.172 0.000 0.864 776 N CB 0.541 39.239 38.487 0.352 0.000 1.063 776 N HN 0.495 nan 8.380 nan 0.000 0.474 777 C N 3.669 123.141 119.300 0.286 0.000 3.181 777 C HA 0.575 5.041 4.460 0.011 0.000 0.362 777 C C -1.000 174.194 174.990 0.340 0.000 1.125 777 C CA -0.994 58.199 59.018 0.292 0.000 1.265 777 C CB 0.464 28.280 27.740 0.128 0.000 1.632 777 C HN 0.762 nan 8.230 nan 0.000 0.525 778 I N 4.829 125.615 120.570 0.360 0.000 2.418 778 I HA 0.528 4.705 4.170 0.011 0.000 0.287 778 I C -0.169 176.051 176.117 0.172 0.000 1.008 778 I CA 0.340 61.832 61.300 0.320 0.000 1.104 778 I CB 1.789 40.013 38.000 0.373 0.000 1.264 778 I HN 0.779 nan 8.210 nan 0.000 0.438 779 T N 8.269 122.908 114.554 0.143 0.000 2.749 779 T HA 0.550 4.907 4.350 0.011 0.000 0.287 779 T C -0.357 174.389 174.700 0.075 0.000 0.970 779 T CA -0.329 61.821 62.100 0.084 0.000 0.980 779 T CB 0.731 69.642 68.868 0.071 0.000 0.924 779 T HN 0.353 nan 8.240 nan 0.000 0.456 780 L N 3.873 125.126 121.223 0.050 0.000 2.362 780 L HA 0.678 5.024 4.340 0.011 0.000 0.271 780 L C -0.410 176.488 176.870 0.048 0.000 1.002 780 L CA -0.839 54.039 54.840 0.064 0.000 0.818 780 L CB 2.001 44.114 42.059 0.090 0.000 1.298 780 L HN 0.440 nan 8.230 nan 0.000 0.420 781 M N 2.430 122.073 119.600 0.073 0.000 2.518 781 M HA 0.506 4.992 4.480 0.011 0.000 0.300 781 M C -1.054 175.322 176.300 0.127 0.000 1.175 781 M CA -0.409 54.938 55.300 0.080 0.000 0.890 781 M CB 3.149 35.776 32.600 0.045 0.000 1.710 781 M HN 0.525 nan 8.290 nan 0.000 0.453 782 E N 0.804 121.112 120.200 0.180 0.000 2.390 782 E HA 0.713 5.069 4.350 0.011 0.000 0.277 782 E C -1.580 175.095 176.600 0.125 0.000 0.939 782 E CA -0.718 55.771 56.400 0.147 0.000 0.769 782 E CB 2.488 32.291 29.700 0.170 0.000 1.251 782 E HN 0.792 nan 8.360 nan 0.000 0.450 783 A N 1.583 124.446 122.820 0.072 0.000 2.401 783 A HA 0.533 4.859 4.320 0.011 0.000 0.259 783 A C -0.284 177.328 177.584 0.047 0.000 1.103 783 A CA 0.064 52.134 52.037 0.055 0.000 0.789 783 A CB 1.092 20.111 19.000 0.033 0.000 1.035 783 A HN 0.327 nan 8.150 nan 0.000 0.491 784 S N 0.557 116.288 115.700 0.052 0.000 2.651 784 S HA 0.840 5.316 4.470 0.011 0.000 0.279 784 S C -0.057 174.560 174.600 0.027 0.000 1.148 784 S CA 0.682 58.904 58.200 0.035 0.000 0.837 784 S CB 1.260 64.506 63.200 0.075 0.000 1.138 784 S HN 2.769 nan 8.310 nan 0.000 0.478 785 G N 2.699 111.508 108.800 0.014 0.000 2.710 785 G HA2 -0.095 3.872 3.960 0.011 0.000 0.668 785 G HA3 -0.095 3.872 3.960 0.011 0.000 0.668 785 G C -2.290 172.614 174.900 0.007 0.000 1.320 785 G CA -0.224 44.884 45.100 0.013 0.000 0.860 785 G HN 0.615 nan 8.290 nan 0.000 0.538 786 P HA -0.032 nan 4.420 nan 0.000 0.216 786 P C 1.699 179.002 177.300 0.004 0.000 1.153 786 P CA 2.950 66.053 63.100 0.004 0.000 0.858 786 P CB -0.051 31.652 31.700 0.006 0.000 0.789 787 T N -6.243 108.315 114.554 0.007 0.000 3.182 787 T HA 0.227 4.583 4.350 0.011 0.000 0.277 787 T C 0.405 175.110 174.700 0.009 0.000 1.013 787 T CA -0.518 61.587 62.100 0.007 0.000 0.900 787 T CB -0.881 67.991 68.868 0.007 0.000 1.098 787 T HN -0.063 nan 8.240 nan 0.000 0.543 788 N N 1.698 120.405 118.700 0.011 0.000 2.725 788 N HA -0.154 4.593 4.740 0.011 0.000 0.249 788 N C 0.271 175.792 175.510 0.019 0.000 1.103 788 N CA 1.152 54.210 53.050 0.014 0.000 0.707 788 N CB -0.965 37.529 38.487 0.011 0.000 1.043 788 N HN 0.742 nan 8.380 nan 0.000 0.553 789 E N -0.674 119.538 120.200 0.020 0.000 2.511 789 E HA 0.057 4.413 4.350 0.011 0.000 0.209 789 E C -0.340 176.276 176.600 0.027 0.000 0.986 789 E CA -0.228 56.184 56.400 0.021 0.000 0.974 789 E CB 0.429 30.138 29.700 0.016 0.000 1.030 789 E HN 0.269 nan 8.360 nan 0.000 0.490 790 D N 0.975 121.395 120.400 0.033 0.000 2.329 790 D HA 0.172 4.818 4.640 0.011 0.000 0.246 790 D C -0.510 175.825 176.300 0.059 0.000 1.111 790 D CA -0.303 53.723 54.000 0.043 0.000 0.941 790 D CB 1.554 42.382 40.800 0.046 0.000 1.169 790 D HN -0.059 nan 8.370 nan 0.000 0.441 791 L N 2.474 123.734 121.223 0.061 0.000 2.280 791 L HA 0.264 4.611 4.340 0.011 0.000 0.287 791 L C -1.372 175.559 176.870 0.101 0.000 1.023 791 L CA -0.774 54.109 54.840 0.071 0.000 0.819 791 L CB 0.708 42.789 42.059 0.038 0.000 1.212 791 L HN 0.246 nan 8.230 nan 0.000 0.420 792 Y N 6.202 126.509 120.300 0.013 0.000 2.313 792 Y HA 0.627 5.179 4.550 0.004 0.000 0.332 792 Y C -0.815 175.095 175.900 0.017 0.000 1.071 792 Y CA -0.493 57.615 58.100 0.013 0.000 1.169 792 Y CB 1.048 39.514 38.460 0.011 0.000 1.192 792 Y HN 0.664 nan 8.280 nan 0.000 0.487 793 I N 5.875 126.065 120.570 -0.633 0.000 2.730 793 I HA 0.642 4.818 4.170 0.011 0.000 0.298 793 I C -1.465 174.264 176.117 -0.647 0.000 1.089 793 I CA -0.420 60.597 61.300 -0.472 0.000 1.041 793 I CB 1.802 39.683 38.000 -0.199 0.000 1.235 793 I HN 0.775 nan 8.210 nan 0.000 0.423 794 S N 5.599 121.079 115.700 -0.367 0.000 2.541 794 S HA 0.683 5.159 4.470 0.011 0.000 0.271 794 S C -1.381 173.176 174.600 -0.073 0.000 1.133 794 S CA -0.671 57.397 58.200 -0.220 0.000 0.876 794 S CB 1.449 64.570 63.200 -0.131 0.000 1.105 794 S HN 0.699 nan 8.310 nan 0.000 0.470 795 C N 2.197 121.473 119.300 -0.040 0.000 2.441 795 C HA 0.842 5.308 4.460 0.011 0.000 0.318 795 C C -0.166 174.833 174.990 0.014 0.000 1.222 795 C CA -0.363 58.658 59.018 0.004 0.000 1.474 795 C CB 1.203 28.944 27.740 0.000 0.000 2.125 795 C HN 0.965 nan 8.230 nan 0.000 0.479 796 T N 4.718 119.296 114.554 0.039 0.000 2.809 796 T HA 0.542 4.899 4.350 0.011 0.000 0.284 796 T C -0.463 174.264 174.700 0.045 0.000 0.992 796 T CA -0.229 61.881 62.100 0.016 0.000 0.957 796 T CB 0.759 69.617 68.868 -0.017 0.000 0.942 796 T HN 0.563 nan 8.240 nan 0.000 0.439 797 M N 5.340 124.953 119.600 0.023 0.000 2.018 797 M HA 0.282 4.769 4.480 0.011 0.000 0.311 797 M C -1.886 174.417 176.300 0.004 0.000 0.928 797 M CA -2.112 53.220 55.300 0.053 0.000 0.911 797 M CB 2.584 35.213 32.600 0.049 0.000 1.447 797 M HN 0.261 nan 8.290 nan 0.000 0.407 798 P HA -0.001 nan 4.420 nan 0.000 0.241 798 P C 0.058 177.349 177.300 -0.016 0.000 1.191 798 P CA 0.662 63.712 63.100 -0.082 0.000 0.771 798 P CB 0.276 31.835 31.700 -0.235 0.000 0.929 799 S N -0.704 115.023 115.700 0.045 0.000 2.399 799 S HA 0.373 4.849 4.470 0.011 0.000 0.198 799 S C -0.101 174.542 174.600 0.072 0.000 1.294 799 S CA -0.679 57.554 58.200 0.056 0.000 1.237 799 S CB -1.065 62.182 63.200 0.078 0.000 1.286 799 S HN -0.081 nan 8.310 nan 0.000 0.404 800 I N 2.258 122.868 120.570 0.067 0.000 2.363 800 I HA 0.201 4.377 4.170 0.011 0.000 0.292 800 I C 0.032 176.212 176.117 0.105 0.000 1.075 800 I CA -0.051 61.311 61.300 0.103 0.000 1.333 800 I CB 0.530 38.582 38.000 0.087 0.000 1.415 800 I HN 0.408 nan 8.210 nan 0.000 0.502 801 E N 7.520 127.810 120.200 0.150 0.000 2.046 801 E HA 0.595 4.951 4.350 0.011 0.000 0.279 801 E C -0.682 175.939 176.600 0.034 0.000 0.989 801 E CA -0.143 56.313 56.400 0.093 0.000 0.798 801 E CB 1.665 31.427 29.700 0.103 0.000 1.086 801 E HN 0.480 nan 8.360 nan 0.000 0.399 802 I N 1.479 122.025 120.570 -0.039 0.000 3.102 802 I HA 0.735 4.912 4.170 0.011 0.000 0.310 802 I C -0.847 175.198 176.117 -0.121 0.000 1.246 802 I CA -0.586 60.623 61.300 -0.153 0.000 0.979 802 I CB 2.197 40.126 38.000 -0.119 0.000 1.267 802 I HN 0.567 nan 8.210 nan 0.000 0.451 803 G N 0.565 109.272 108.800 -0.154 0.000 2.673 803 G HA2 0.435 4.401 3.960 0.011 0.000 0.292 803 G HA3 0.435 4.401 3.960 0.011 0.000 0.292 803 G C -0.443 174.383 174.900 -0.123 0.000 1.450 803 G CA 0.240 45.268 45.100 -0.119 0.000 0.837 803 G HN 0.610 nan 8.290 nan 0.000 0.505 804 T N -2.640 111.850 114.554 -0.106 0.000 3.040 804 T HA 0.478 4.834 4.350 0.011 0.000 0.266 804 T C 0.073 174.720 174.700 -0.089 0.000 1.005 804 T CA -0.016 62.028 62.100 -0.093 0.000 0.906 804 T CB 0.371 69.192 68.868 -0.079 0.000 1.082 804 T HN 0.589 nan 8.240 nan 0.000 0.531 805 V N 0.857 120.712 119.914 -0.099 0.000 2.789 805 V HA 0.816 4.942 4.120 0.011 0.000 0.311 805 V C 0.639 176.683 176.094 -0.084 0.000 1.073 805 V CA 0.057 62.300 62.300 -0.095 0.000 0.921 805 V CB 1.001 32.746 31.823 -0.131 0.000 1.009 805 V HN 0.888 nan 8.190 nan 0.000 0.426 806 G N 2.629 111.390 108.800 -0.065 0.000 2.746 806 G HA2 0.424 4.391 3.960 0.011 0.000 0.685 806 G HA3 0.424 4.391 3.960 0.011 0.000 0.685 806 G C 0.537 175.410 174.900 -0.046 0.000 1.350 806 G CA -0.163 44.906 45.100 -0.051 0.000 0.837 806 G HN 2.353 nan 8.290 nan 0.000 0.564 807 G N -0.275 108.506 108.800 -0.032 0.000 2.611 807 G HA2 0.132 4.098 3.960 0.011 0.000 0.301 807 G HA3 0.132 4.098 3.960 0.011 0.000 0.301 807 G C 2.002 176.889 174.900 -0.022 0.000 1.233 807 G CA 2.115 47.200 45.100 -0.025 0.000 0.993 807 G HN 2.528 nan 8.290 nan 0.000 0.553 808 G N -0.601 108.185 108.800 -0.023 0.000 2.509 808 G HA2 0.148 4.115 3.960 0.011 0.000 0.218 808 G HA3 0.148 4.115 3.960 0.011 0.000 0.218 808 G C 1.849 176.732 174.900 -0.027 0.000 1.124 808 G CA 2.281 47.372 45.100 -0.015 0.000 0.776 808 G HN 1.931 nan 8.290 nan 0.000 0.547 809 T N -1.806 112.721 114.554 -0.044 0.000 3.163 809 T HA 0.017 4.373 4.350 0.011 0.000 0.260 809 T C 1.781 176.455 174.700 -0.043 0.000 1.156 809 T CA 0.753 62.823 62.100 -0.050 0.000 1.072 809 T CB -0.166 68.662 68.868 -0.067 0.000 0.937 809 T HN 0.104 nan 8.240 nan 0.000 0.528 810 N N 0.759 119.437 118.700 -0.036 0.000 2.422 810 N HA 0.246 4.993 4.740 0.011 0.000 0.181 810 N C 0.247 175.732 175.510 -0.041 0.000 1.080 810 N CA 0.123 53.151 53.050 -0.036 0.000 0.893 810 N CB -0.089 38.381 38.487 -0.029 0.000 0.973 810 N HN 0.499 nan 8.380 nan 0.000 0.456 811 L N 0.895 122.096 121.223 -0.035 0.000 2.371 811 L HA 0.210 4.557 4.340 0.011 0.000 0.272 811 L C 1.721 178.551 176.870 -0.067 0.000 1.124 811 L CA -0.415 54.396 54.840 -0.048 0.000 0.816 811 L CB 1.165 43.223 42.059 -0.001 0.000 1.129 811 L HN -0.073 nan 8.230 nan 0.000 0.448 812 L N 2.484 123.641 121.223 -0.110 0.000 2.017 812 L HA -0.128 4.218 4.340 0.011 0.000 0.208 812 L C -0.407 176.415 176.870 -0.080 0.000 1.073 812 L CA 1.459 56.236 54.840 -0.105 0.000 0.745 812 L CB -1.413 40.560 42.059 -0.143 0.000 0.894 812 L HN 0.597 nan 8.230 nan 0.000 0.432 813 P HA -0.166 nan 4.420 nan 0.000 0.217 813 P C 1.369 178.653 177.300 -0.026 0.000 1.150 813 P CA 1.000 64.073 63.100 -0.045 0.000 0.832 813 P CB -0.052 31.632 31.700 -0.027 0.000 0.787 814 Q N -0.218 119.569 119.800 -0.021 0.000 2.230 814 Q HA -0.135 4.211 4.340 0.011 0.000 0.202 814 Q C 1.943 177.928 176.000 -0.026 0.000 0.963 814 Q CA 1.310 57.102 55.803 -0.018 0.000 0.866 814 Q CB -1.115 27.613 28.738 -0.015 0.000 0.931 814 Q HN 0.454 nan 8.270 nan 0.000 0.452 815 Q N 0.617 120.396 119.800 -0.034 0.000 2.167 815 Q HA 0.019 4.365 4.340 0.011 0.000 0.202 815 Q C 2.097 178.081 176.000 -0.026 0.000 0.970 815 Q CA 1.204 56.987 55.803 -0.034 0.000 0.855 815 Q CB -0.151 28.563 28.738 -0.040 0.000 0.911 815 Q HN 0.500 nan 8.270 nan 0.000 0.438 816 A N 0.177 122.981 122.820 -0.026 0.000 1.933 816 A HA -0.191 4.135 4.320 0.011 0.000 0.218 816 A C 2.244 179.825 177.584 -0.007 0.000 1.175 816 A CA 1.242 53.269 52.037 -0.017 0.000 0.628 816 A CB -0.803 18.185 19.000 -0.021 0.000 0.814 816 A HN 0.474 nan 8.150 nan 0.000 0.444 817 C N -0.946 118.350 119.300 -0.006 0.000 2.457 817 C HA 0.052 4.519 4.460 0.011 0.000 0.278 817 C C 2.606 177.597 174.990 0.002 0.000 1.309 817 C CA 0.773 59.792 59.018 0.002 0.000 1.735 817 C CB -1.418 26.323 27.740 0.003 0.000 1.992 817 C HN 0.621 nan 8.230 nan 0.000 0.493 818 L N 0.296 121.513 121.223 -0.010 0.000 2.093 818 L HA -0.204 4.142 4.340 0.011 0.000 0.208 818 L C 2.774 179.646 176.870 0.003 0.000 1.085 818 L CA 1.467 56.299 54.840 -0.014 0.000 0.755 818 L CB -0.687 41.355 42.059 -0.029 0.000 0.904 818 L HN 0.454 nan 8.230 nan 0.000 0.435 819 Q N -0.642 119.160 119.800 0.003 0.000 2.119 819 Q HA -0.250 4.096 4.340 0.011 0.000 0.201 819 Q C 2.271 178.288 176.000 0.029 0.000 0.972 819 Q CA 1.564 57.373 55.803 0.012 0.000 0.847 819 Q CB -0.171 28.568 28.738 0.002 0.000 0.903 819 Q HN 0.489 nan 8.270 nan 0.000 0.433 820 M N 0.403 120.021 119.600 0.030 0.000 2.144 820 M HA -0.194 4.292 4.480 0.011 0.000 0.260 820 M C 1.402 177.754 176.300 0.088 0.000 1.067 820 M CA 1.485 56.812 55.300 0.045 0.000 1.095 820 M CB 0.144 32.767 32.600 0.038 0.000 1.365 820 M HN 0.191 nan 8.290 nan 0.000 0.406 821 L N -0.847 120.434 121.223 0.096 0.000 2.567 821 L HA 0.216 4.563 4.340 0.011 0.000 0.225 821 L C 1.274 178.264 176.870 0.200 0.000 1.119 821 L CA 0.384 55.328 54.840 0.172 0.000 0.871 821 L CB -0.265 41.827 42.059 0.055 0.000 1.036 821 L HN 0.636 nan 8.230 nan 0.000 0.459 822 G N 0.897 109.764 108.800 0.112 0.000 2.160 822 G HA2 -0.249 3.718 3.960 0.011 0.000 0.244 822 G HA3 -0.249 3.718 3.960 0.011 0.000 0.244 822 G C 0.530 175.472 174.900 0.069 0.000 1.022 822 G CA 0.359 45.515 45.100 0.093 0.000 0.741 822 G HN 0.352 nan 8.290 nan 0.000 0.508 823 V N -3.410 116.525 119.914 0.035 0.000 3.166 823 V HA 0.485 4.611 4.120 0.011 0.000 0.332 823 V C 0.642 176.726 176.094 -0.016 0.000 1.434 823 V CA 0.273 62.575 62.300 0.005 0.000 1.121 823 V CB 0.848 32.658 31.823 -0.020 0.000 1.062 823 V HN 0.415 nan 8.190 nan 0.000 0.489 824 Q N 2.043 121.836 119.800 -0.012 0.000 2.337 824 Q HA 0.469 4.815 4.340 0.011 0.000 0.270 824 Q C 0.781 176.763 176.000 -0.030 0.000 1.002 824 Q CA 1.810 57.599 55.803 -0.025 0.000 0.888 824 Q CB 1.023 29.749 28.738 -0.019 0.000 1.222 824 Q HN 1.139 nan 8.270 nan 0.000 0.400 825 G N 2.604 111.378 108.800 -0.043 0.000 2.698 825 G HA2 -0.198 3.768 3.960 0.011 0.000 0.233 825 G HA3 -0.198 3.768 3.960 0.011 0.000 0.233 825 G C -0.588 174.277 174.900 -0.059 0.000 1.352 825 G CA -0.280 44.790 45.100 -0.050 0.000 0.879 825 G HN 1.026 nan 8.290 nan 0.000 0.567 826 A N -1.232 121.550 122.820 -0.063 0.000 2.407 826 A HA 0.504 4.830 4.320 0.011 0.000 0.248 826 A C 0.859 178.423 177.584 -0.034 0.000 1.082 826 A CA 0.789 52.781 52.037 -0.075 0.000 0.785 826 A CB 0.676 19.630 19.000 -0.077 0.000 1.020 826 A HN 2.267 nan 8.150 nan 0.000 0.489 827 C N 4.173 123.456 119.300 -0.028 0.000 2.227 827 C HA 0.421 4.888 4.460 0.011 0.000 0.333 827 C C 1.551 176.557 174.990 0.026 0.000 1.145 827 C CA -0.982 58.037 59.018 0.001 0.000 1.643 827 C CB -1.530 26.213 27.740 0.005 0.000 2.185 827 C HN 0.972 nan 8.230 nan 0.000 0.497 828 K N 3.457 123.875 120.400 0.030 0.000 2.059 828 K HA -0.185 4.141 4.320 0.011 0.000 0.212 828 K C 1.421 178.053 176.600 0.053 0.000 1.050 828 K CA 2.537 58.852 56.287 0.046 0.000 0.927 828 K CB -0.422 32.098 32.500 0.034 0.000 0.714 828 K HN 0.822 nan 8.250 nan 0.000 0.447 829 D N -1.321 119.104 120.400 0.041 0.000 2.348 829 D HA -0.053 4.593 4.640 0.011 0.000 0.211 829 D C -0.206 176.120 176.300 0.044 0.000 0.998 829 D CA 0.305 54.328 54.000 0.039 0.000 0.873 829 D CB -0.131 40.686 40.800 0.029 0.000 0.925 829 D HN 0.188 nan 8.370 nan 0.000 0.524 830 N N 0.704 119.433 118.700 0.048 0.000 2.751 830 N HA 0.227 4.974 4.740 0.011 0.000 0.238 830 N C -3.022 172.522 175.510 0.056 0.000 1.351 830 N CA -1.434 51.647 53.050 0.051 0.000 0.751 830 N CB 1.408 39.918 38.487 0.037 0.000 1.342 830 N HN -0.242 nan 8.380 nan 0.000 0.540 831 P HA 0.162 nan 4.420 nan 0.000 0.260 831 P C 0.862 178.193 177.300 0.052 0.000 1.172 831 P CA 1.091 64.249 63.100 0.097 0.000 0.760 831 P CB 0.501 32.356 31.700 0.259 0.000 0.773 832 G N 2.914 111.710 108.800 -0.007 0.000 2.234 832 G HA2 -0.289 3.677 3.960 0.011 0.000 0.235 832 G HA3 -0.289 3.677 3.960 0.011 0.000 0.235 832 G C 1.186 176.081 174.900 -0.009 0.000 0.997 832 G CA 0.432 45.525 45.100 -0.012 0.000 0.623 832 G HN 0.516 nan 8.290 nan 0.000 0.514 833 E N 1.139 121.340 120.200 0.002 0.000 2.150 833 E HA -0.021 4.335 4.350 0.011 0.000 0.193 833 E C 2.245 178.842 176.600 -0.006 0.000 0.985 833 E CA 1.824 58.227 56.400 0.005 0.000 0.814 833 E CB -0.261 29.450 29.700 0.017 0.000 0.752 833 E HN 0.504 nan 8.360 nan 0.000 0.466 834 N N -0.019 118.670 118.700 -0.017 0.000 2.142 834 N HA -0.065 4.682 4.740 0.011 0.000 0.186 834 N C 1.495 176.979 175.510 -0.043 0.000 1.023 834 N CA 1.427 54.462 53.050 -0.025 0.000 0.852 834 N CB -0.529 37.939 38.487 -0.032 0.000 0.998 834 N HN 0.274 nan 8.380 nan 0.000 0.424 835 A N 1.273 124.063 122.820 -0.050 0.000 1.930 835 A HA -0.078 4.249 4.320 0.011 0.000 0.217 835 A C 2.224 179.781 177.584 -0.046 0.000 1.175 835 A CA 1.080 53.083 52.037 -0.057 0.000 0.627 835 A CB -0.325 18.640 19.000 -0.059 0.000 0.815 835 A HN 0.217 nan 8.150 nan 0.000 0.443 836 R N -1.146 119.335 120.500 -0.031 0.000 2.075 836 R HA -0.142 4.205 4.340 0.011 0.000 0.232 836 R C 2.475 178.753 176.300 -0.036 0.000 1.126 836 R CA 1.521 57.607 56.100 -0.024 0.000 0.963 836 R CB -0.260 30.035 30.300 -0.009 0.000 0.858 836 R HN 0.619 nan 8.270 nan 0.000 0.435 837 Q N 1.122 120.899 119.800 -0.039 0.000 2.084 837 Q HA -0.152 4.194 4.340 0.011 0.000 0.202 837 Q C 1.906 177.825 176.000 -0.135 0.000 0.978 837 Q CA 1.367 57.131 55.803 -0.065 0.000 0.844 837 Q CB -0.280 28.441 28.738 -0.028 0.000 0.898 837 Q HN 0.226 nan 8.270 nan 0.000 0.426 838 L N 0.137 121.292 121.223 -0.114 0.000 2.083 838 L HA -0.018 4.328 4.340 0.011 0.000 0.209 838 L C 2.076 178.887 176.870 -0.098 0.000 1.083 838 L CA 2.215 56.977 54.840 -0.128 0.000 0.752 838 L CB -1.128 40.871 42.059 -0.099 0.000 0.899 838 L HN 0.268 nan 8.230 nan 0.000 0.433 839 A N -0.560 122.223 122.820 -0.063 0.000 1.933 839 A HA -0.210 4.117 4.320 0.011 0.000 0.218 839 A C 2.433 179.991 177.584 -0.044 0.000 1.175 839 A CA 1.714 53.734 52.037 -0.028 0.000 0.628 839 A CB -0.510 18.482 19.000 -0.014 0.000 0.814 839 A HN 0.498 nan 8.150 nan 0.000 0.444 840 R N -0.718 119.739 120.500 -0.071 0.000 2.092 840 R HA 0.010 4.357 4.340 0.011 0.000 0.231 840 R C 1.952 178.183 176.300 -0.116 0.000 1.119 840 R CA 1.428 57.484 56.100 -0.074 0.000 0.970 840 R CB -0.420 29.842 30.300 -0.064 0.000 0.864 840 R HN 0.569 nan 8.270 nan 0.000 0.440 841 I N 0.131 120.577 120.570 -0.206 0.000 2.226 841 I HA -0.262 3.915 4.170 0.011 0.000 0.245 841 I C 2.182 178.221 176.117 -0.129 0.000 1.100 841 I CA 1.089 62.228 61.300 -0.270 0.000 1.374 841 I CB -0.168 37.574 38.000 -0.429 0.000 1.057 841 I HN -0.021 nan 8.210 nan 0.000 0.413 842 V N -0.058 119.810 119.914 -0.077 0.000 2.295 842 V HA -0.355 3.772 4.120 0.011 0.000 0.246 842 V C 2.561 178.636 176.094 -0.032 0.000 1.049 842 V CA 2.000 64.286 62.300 -0.024 0.000 1.024 842 V CB -0.532 31.318 31.823 0.046 0.000 0.648 842 V HN 0.645 nan 8.190 nan 0.000 0.447 843 C N 0.796 120.079 119.300 -0.030 0.000 2.440 843 C HA -0.037 4.429 4.460 0.011 0.000 0.278 843 C C 2.931 177.904 174.990 -0.028 0.000 1.295 843 C CA 0.903 59.907 59.018 -0.024 0.000 1.738 843 C CB -1.510 26.220 27.740 -0.016 0.000 1.987 843 C HN 0.646 nan 8.230 nan 0.000 0.492 844 G N -0.561 108.218 108.800 -0.034 0.000 2.408 844 G HA2 -0.127 3.839 3.960 0.011 0.000 0.217 844 G HA3 -0.127 3.839 3.960 0.011 0.000 0.217 844 G C 1.767 176.656 174.900 -0.018 0.000 1.150 844 G CA 1.536 46.624 45.100 -0.021 0.000 0.776 844 G HN 0.541 nan 8.290 nan 0.000 0.542 845 T N 0.849 115.385 114.554 -0.029 0.000 2.821 845 T HA -0.062 4.294 4.350 0.011 0.000 0.267 845 T C 2.523 177.199 174.700 -0.040 0.000 1.046 845 T CA 0.971 63.056 62.100 -0.025 0.000 1.139 845 T CB -0.159 68.692 68.868 -0.030 0.000 0.871 845 T HN 0.050 nan 8.240 nan 0.000 0.454 846 V N 1.738 121.620 119.914 -0.054 0.000 2.295 846 V HA -0.202 3.924 4.120 0.011 0.000 0.246 846 V C 2.462 178.532 176.094 -0.041 0.000 1.049 846 V CA 1.827 64.082 62.300 -0.075 0.000 1.024 846 V CB -0.572 31.212 31.823 -0.064 0.000 0.648 846 V HN 0.478 nan 8.190 nan 0.000 0.447 847 M N -0.242 119.343 119.600 -0.024 0.000 2.149 847 M HA -0.183 4.303 4.480 0.011 0.000 0.261 847 M C 2.104 178.403 176.300 -0.002 0.000 1.064 847 M CA 2.168 57.459 55.300 -0.015 0.000 1.102 847 M CB -0.258 32.325 32.600 -0.029 0.000 1.369 847 M HN 0.366 nan 8.290 nan 0.000 0.408 848 A N -0.138 122.682 122.820 0.000 0.000 1.930 848 A HA -0.026 4.301 4.320 0.011 0.000 0.217 848 A C 2.243 179.850 177.584 0.039 0.000 1.175 848 A CA 1.709 53.755 52.037 0.015 0.000 0.627 848 A CB -1.530 17.480 19.000 0.016 0.000 0.815 848 A HN 0.619 nan 8.150 nan 0.000 0.443 849 G N -0.520 108.300 108.800 0.034 0.000 2.402 849 G HA2 -0.169 3.797 3.960 0.011 0.000 0.216 849 G HA3 -0.169 3.797 3.960 0.011 0.000 0.216 849 G C 1.405 176.470 174.900 0.275 0.000 1.162 849 G CA 0.926 46.094 45.100 0.114 0.000 0.777 849 G HN 0.468 nan 8.290 nan 0.000 0.539 850 E N 0.118 120.408 120.200 0.151 0.000 2.051 850 E HA -0.090 4.266 4.350 0.011 0.000 0.192 850 E C 2.517 179.165 176.600 0.080 0.000 0.991 850 E CA 0.547 57.034 56.400 0.145 0.000 0.799 850 E CB -0.498 29.248 29.700 0.076 0.000 0.748 850 E HN 0.343 nan 8.360 nan 0.000 0.449 851 L N 1.037 122.289 121.223 0.050 0.000 2.012 851 L HA -0.171 4.175 4.340 0.011 0.000 0.210 851 L C 2.516 179.401 176.870 0.024 0.000 1.073 851 L CA 1.824 56.679 54.840 0.025 0.000 0.748 851 L CB -0.863 41.203 42.059 0.013 0.000 0.891 851 L HN 0.002 nan 8.230 nan 0.000 0.431 852 S N -1.298 114.425 115.700 0.040 0.000 2.355 852 S HA -0.156 4.321 4.470 0.011 0.000 0.222 852 S C 1.926 176.522 174.600 -0.005 0.000 1.031 852 S CA 1.475 59.690 58.200 0.025 0.000 0.993 852 S CB -0.449 62.776 63.200 0.043 0.000 0.859 852 S HN 0.392 nan 8.310 nan 0.000 0.453 853 L N 1.551 122.758 121.223 -0.027 0.000 2.093 853 L HA 0.069 4.415 4.340 0.011 0.000 0.208 853 L C 2.163 178.979 176.870 -0.090 0.000 1.085 853 L CA 1.737 56.495 54.840 -0.138 0.000 0.755 853 L CB -0.627 41.176 42.059 -0.427 0.000 0.904 853 L HN 0.289 nan 8.230 nan 0.000 0.435 854 M N -0.666 118.907 119.600 -0.044 0.000 2.159 854 M HA -0.110 4.377 4.480 0.011 0.000 0.263 854 M C 2.410 178.698 176.300 -0.020 0.000 1.063 854 M CA 1.678 56.963 55.300 -0.026 0.000 1.110 854 M CB -1.691 30.908 32.600 -0.002 0.000 1.374 854 M HN 0.426 nan 8.290 nan 0.000 0.411 855 A N 0.243 123.054 122.820 -0.014 0.000 1.902 855 A HA 0.026 4.352 4.320 0.011 0.000 0.217 855 A C 2.448 180.023 177.584 -0.016 0.000 1.181 855 A CA 2.033 54.064 52.037 -0.010 0.000 0.623 855 A CB -0.861 18.137 19.000 -0.003 0.000 0.818 855 A HN 0.470 nan 8.150 nan 0.000 0.443 856 A N -0.318 122.487 122.820 -0.026 0.000 1.902 856 A HA -0.011 4.316 4.320 0.011 0.000 0.217 856 A C 2.155 179.720 177.584 -0.032 0.000 1.181 856 A CA 1.459 53.478 52.037 -0.030 0.000 0.623 856 A CB -0.562 18.414 19.000 -0.041 0.000 0.818 856 A HN 0.465 nan 8.150 nan 0.000 0.443 857 L N -0.933 120.266 121.223 -0.040 0.000 2.093 857 L HA -0.142 4.204 4.340 0.011 0.000 0.208 857 L C 3.051 179.908 176.870 -0.023 0.000 1.085 857 L CA 0.931 55.750 54.840 -0.036 0.000 0.755 857 L CB -0.457 41.576 42.059 -0.043 0.000 0.904 857 L HN 0.434 nan 8.230 nan 0.000 0.435 858 A N -0.063 122.746 122.820 -0.017 0.000 1.898 858 A HA -0.070 4.257 4.320 0.011 0.000 0.216 858 A C 2.428 180.007 177.584 -0.008 0.000 1.181 858 A CA 1.534 53.565 52.037 -0.010 0.000 0.620 858 A CB -0.562 18.435 19.000 -0.005 0.000 0.819 858 A HN 0.368 nan 8.150 nan 0.000 0.442 859 A N -1.386 121.428 122.820 -0.010 0.000 2.119 859 A HA 0.445 4.771 4.320 0.011 0.000 0.216 859 A C 1.593 179.171 177.584 -0.009 0.000 1.152 859 A CA 1.377 53.409 52.037 -0.008 0.000 0.708 859 A CB -1.114 17.882 19.000 -0.007 0.000 0.805 859 A HN 2.115 nan 8.150 nan 0.000 0.460 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 860 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925