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 1hwk_1_C 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 0.000 176.867 176.870 -0.005 0.000 1.165 462 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 462 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 463 S N -1.749 113.949 115.700 -0.005 0.000 2.687 463 S HA 0.494 4.966 4.470 0.003 0.000 0.283 463 S C 0.252 174.849 174.600 -0.006 0.000 1.170 463 S CA -0.528 57.670 58.200 -0.003 0.000 1.008 463 S CB 1.558 64.756 63.200 -0.003 0.000 1.026 463 S HN 0.619 nan 8.310 nan 0.000 0.541 464 D N 1.591 121.988 120.400 -0.004 0.000 2.103 464 D HA -0.084 4.558 4.640 0.003 0.000 0.190 464 D C 2.253 178.546 176.300 -0.011 0.000 0.997 464 D CA 2.151 56.146 54.000 -0.007 0.000 0.833 464 D CB -0.923 39.874 40.800 -0.005 0.000 0.961 464 D HN 0.743 nan 8.370 nan 0.000 0.447 465 A N 0.504 123.318 122.820 -0.010 0.000 2.032 465 A HA -0.243 4.079 4.320 0.003 0.000 0.221 465 A C 2.077 179.654 177.584 -0.011 0.000 1.165 465 A CA 1.952 53.983 52.037 -0.011 0.000 0.645 465 A CB -0.588 18.407 19.000 -0.009 0.000 0.807 465 A HN 0.335 nan 8.150 nan 0.000 0.453 466 E N -0.491 119.703 120.200 -0.010 0.000 2.158 466 E HA -0.107 4.245 4.350 0.003 0.000 0.191 466 E C 1.695 178.287 176.600 -0.013 0.000 0.982 466 E CA 0.816 57.210 56.400 -0.010 0.000 0.823 466 E CB -0.051 29.644 29.700 -0.009 0.000 0.766 466 E HN 0.527 nan 8.360 nan 0.000 0.468 467 I N 1.512 122.074 120.570 -0.015 0.000 2.286 467 I HA -0.228 3.944 4.170 0.003 0.000 0.245 467 I C 2.306 178.411 176.117 -0.021 0.000 1.104 467 I CA 0.718 62.006 61.300 -0.019 0.000 1.397 467 I CB -0.960 37.027 38.000 -0.021 0.000 1.072 467 I HN 0.224 nan 8.210 nan 0.000 0.417 468 I N 0.860 121.418 120.570 -0.020 0.000 2.127 468 I HA -0.292 3.881 4.170 0.003 0.000 0.241 468 I C 2.604 178.711 176.117 -0.016 0.000 1.075 468 I CA 1.506 62.793 61.300 -0.020 0.000 1.334 468 I CB -1.398 36.590 38.000 -0.019 0.000 1.040 468 I HN 0.369 nan 8.210 nan 0.000 0.405 469 Q N 0.224 120.016 119.800 -0.013 0.000 2.096 469 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 469 Q C 2.484 178.478 176.000 -0.009 0.000 0.982 469 Q CA 1.319 57.116 55.803 -0.010 0.000 0.850 469 Q CB -0.170 28.563 28.738 -0.009 0.000 0.901 469 Q HN 0.476 nan 8.270 nan 0.000 0.422 470 L N 0.120 121.336 121.223 -0.012 0.000 2.017 470 L HA -0.201 4.141 4.340 0.003 0.000 0.208 470 L C 2.200 179.061 176.870 -0.015 0.000 1.073 470 L CA 0.946 55.778 54.840 -0.013 0.000 0.745 470 L CB -0.106 41.943 42.059 -0.017 0.000 0.894 470 L HN 0.095 nan 8.230 nan 0.000 0.432 471 V N -0.148 119.753 119.914 -0.022 0.000 2.427 471 V HA -0.239 3.883 4.120 0.003 0.000 0.248 471 V C 2.138 178.223 176.094 -0.014 0.000 1.051 471 V CA 1.738 64.019 62.300 -0.031 0.000 1.048 471 V CB -0.771 31.026 31.823 -0.044 0.000 0.666 471 V HN 0.495 nan 8.190 nan 0.000 0.456 472 N N 0.714 119.412 118.700 -0.004 0.000 2.216 472 N HA -0.007 4.735 4.740 0.003 0.000 0.183 472 N C 1.636 177.163 175.510 0.028 0.000 1.017 472 N CA 1.515 54.573 53.050 0.014 0.000 0.861 472 N CB -0.281 38.210 38.487 0.006 0.000 0.986 472 N HN 0.483 nan 8.380 nan 0.000 0.428 473 A N -0.133 122.695 122.820 0.014 0.000 2.278 473 A HA 0.116 4.439 4.320 0.003 0.000 0.212 473 A C 1.320 178.916 177.584 0.020 0.000 1.213 473 A CA 0.549 52.593 52.037 0.012 0.000 0.840 473 A CB 0.208 19.209 19.000 0.001 0.000 0.866 473 A HN -0.039 nan 8.150 nan 0.000 0.489 474 K N -1.356 119.064 120.400 0.033 0.000 2.477 474 K HA 0.131 4.453 4.320 0.003 0.000 0.208 474 K C 0.045 176.704 176.600 0.099 0.000 1.117 474 K CA -0.068 56.243 56.287 0.040 0.000 1.039 474 K CB -0.289 32.216 32.500 0.010 0.000 0.937 474 K HN 0.644 nan 8.250 nan 0.000 0.570 475 H N 0.633 119.684 119.070 -0.033 0.000 3.010 475 H HA -0.174 4.384 4.556 0.003 0.000 0.272 475 H C -0.420 174.878 175.328 -0.050 0.000 1.151 475 H CA 0.263 56.290 56.048 -0.034 0.000 1.159 475 H CB -0.865 28.881 29.762 -0.026 0.000 1.295 475 H HN 0.136 nan 8.280 nan 0.000 0.344 476 I N 2.901 123.438 120.570 -0.056 0.000 2.578 476 I HA 0.016 4.188 4.170 0.003 0.000 0.286 476 I C -1.693 174.302 176.117 -0.203 0.000 1.126 476 I CA -1.262 59.962 61.300 -0.127 0.000 1.380 476 I CB 0.498 38.441 38.000 -0.095 0.000 1.408 476 I HN 0.048 nan 8.210 nan 0.000 0.532 477 P HA -0.005 nan 4.420 nan 0.000 0.266 477 P C 0.072 177.149 177.300 -0.371 0.000 1.193 477 P CA 0.009 62.915 63.100 -0.324 0.000 0.770 477 P CB 0.624 32.106 31.700 -0.363 0.000 0.836 478 A N 3.969 126.641 122.820 -0.246 0.000 2.238 478 A HA 0.120 4.442 4.320 0.003 0.000 0.276 478 A C 0.833 178.240 177.584 -0.294 0.000 1.464 478 A CA 0.993 52.929 52.037 -0.169 0.000 0.835 478 A CB -1.511 17.475 19.000 -0.023 0.000 1.277 478 A HN 0.837 nan 8.150 nan 0.000 0.534 479 Y N -3.066 117.216 120.300 -0.029 0.000 4.096 479 Y HA -0.361 4.191 4.550 0.004 0.000 0.354 479 Y C 0.898 176.790 175.900 -0.012 0.000 1.061 479 Y CA 2.095 60.184 58.100 -0.018 0.000 2.296 479 Y CB -2.078 36.374 38.460 -0.014 0.000 1.004 479 Y HN 0.507 nan 8.280 nan 0.000 0.497 480 K N 1.590 121.856 120.400 -0.225 0.000 2.487 480 K HA 0.263 4.585 4.320 0.003 0.000 0.192 480 K C 1.708 178.277 176.600 -0.052 0.000 1.027 480 K CA 0.673 56.876 56.287 -0.140 0.000 1.054 480 K CB -0.112 32.220 32.500 -0.281 0.000 0.824 480 K HN 0.528 nan 8.250 nan 0.000 0.510 481 L N 0.757 121.958 121.223 -0.036 0.000 2.129 481 L HA -0.249 4.093 4.340 0.003 0.000 0.212 481 L C 1.868 178.732 176.870 -0.012 0.000 1.087 481 L CA 1.199 56.023 54.840 -0.026 0.000 0.757 481 L CB -0.406 41.641 42.059 -0.020 0.000 0.896 481 L HN 0.152 nan 8.230 nan 0.000 0.434 482 E N -0.057 120.157 120.200 0.024 0.000 2.077 482 E HA -0.173 4.179 4.350 0.003 0.000 0.193 482 E C 2.285 178.878 176.600 -0.012 0.000 0.989 482 E CA 1.977 58.391 56.400 0.024 0.000 0.800 482 E CB -0.386 29.376 29.700 0.103 0.000 0.746 482 E HN 0.570 nan 8.360 nan 0.000 0.452 483 T N -1.294 113.264 114.554 0.007 0.000 2.985 483 T HA 0.024 4.376 4.350 0.003 0.000 0.266 483 T C 1.961 176.647 174.700 -0.023 0.000 1.076 483 T CA 0.410 62.507 62.100 -0.004 0.000 1.135 483 T CB -0.225 68.650 68.868 0.011 0.000 0.890 483 T HN 0.062 nan 8.240 nan 0.000 0.480 484 L N 0.143 121.349 121.223 -0.030 0.000 1.988 484 L HA 0.221 4.563 4.340 0.003 0.000 0.207 484 L C 1.492 178.340 176.870 -0.037 0.000 1.071 484 L CA 1.161 55.980 54.840 -0.035 0.000 0.744 484 L CB -0.184 41.849 42.059 -0.042 0.000 0.893 484 L HN 0.263 nan 8.230 nan 0.000 0.433 485 I N -1.392 119.152 120.570 -0.043 0.000 3.521 485 I HA -0.016 4.156 4.170 0.003 0.000 0.223 485 I C 1.007 177.082 176.117 -0.069 0.000 1.379 485 I CA 0.069 61.339 61.300 -0.049 0.000 0.721 485 I CB 0.252 38.224 38.000 -0.046 0.000 1.787 485 I HN 0.095 nan 8.210 nan 0.000 0.883 486 E N -0.652 119.498 120.200 -0.083 0.000 2.717 486 E HA 0.110 4.463 4.350 0.003 0.000 0.204 486 E C -0.240 176.258 176.600 -0.169 0.000 0.911 486 E CA 0.027 56.362 56.400 -0.109 0.000 1.370 486 E CB 0.534 30.197 29.700 -0.062 0.000 1.315 486 E HN 0.519 nan 8.360 nan 0.000 0.643 487 T N 0.768 115.260 114.554 -0.102 0.000 2.919 487 T HA 0.084 4.436 4.350 0.003 0.000 0.302 487 T C 0.401 175.045 174.700 -0.092 0.000 1.031 487 T CA 0.157 62.217 62.100 -0.068 0.000 1.127 487 T CB 0.748 69.620 68.868 0.006 0.000 0.952 487 T HN 0.183 nan 8.240 nan 0.000 0.540 488 H N 0.778 119.884 119.070 0.060 0.000 2.372 488 H HA 0.022 4.581 4.556 0.004 0.000 0.301 488 H C 2.262 177.582 175.328 -0.014 0.000 1.065 488 H CA 1.190 57.270 56.048 0.054 0.000 1.364 488 H CB 0.330 30.179 29.762 0.145 0.000 1.406 488 H HN 0.720 nan 8.280 nan 0.000 0.521 489 E N 0.918 121.231 120.200 0.189 0.000 2.204 489 E HA -0.192 4.161 4.350 0.003 0.000 0.195 489 E C 2.219 178.878 176.600 0.099 0.000 0.990 489 E CA 0.517 56.997 56.400 0.133 0.000 0.821 489 E CB 0.154 29.994 29.700 0.234 0.000 0.750 489 E HN 0.301 nan 8.360 nan 0.000 0.477 490 R N -0.494 120.048 120.500 0.071 0.000 2.090 490 R HA -0.062 4.280 4.340 0.003 0.000 0.228 490 R C 2.318 178.623 176.300 0.007 0.000 1.110 490 R CA 1.229 57.358 56.100 0.048 0.000 0.973 490 R CB -0.331 29.986 30.300 0.029 0.000 0.869 490 R HN 0.216 nan 8.270 nan 0.000 0.440 491 G N -0.069 108.723 108.800 -0.013 0.000 2.418 491 G HA2 -0.204 3.758 3.960 0.003 0.000 0.217 491 G HA3 -0.204 3.758 3.960 0.003 0.000 0.217 491 G C 1.350 176.217 174.900 -0.054 0.000 1.158 491 G CA 0.854 45.937 45.100 -0.029 0.000 0.771 491 G HN 0.203 nan 8.290 nan 0.000 0.545 492 V N 0.675 120.532 119.914 -0.094 0.000 2.295 492 V HA -0.165 3.957 4.120 0.003 0.000 0.246 492 V C 2.995 179.005 176.094 -0.140 0.000 1.049 492 V CA 2.184 64.397 62.300 -0.144 0.000 1.024 492 V CB -0.420 31.236 31.823 -0.278 0.000 0.648 492 V HN 0.466 nan 8.190 nan 0.000 0.447 493 S N -0.681 114.977 115.700 -0.070 0.000 2.399 493 S HA -0.103 4.369 4.470 0.003 0.000 0.231 493 S C 1.869 176.396 174.600 -0.123 0.000 1.022 493 S CA 1.418 59.536 58.200 -0.137 0.000 0.983 493 S CB -0.316 62.926 63.200 0.069 0.000 0.803 493 S HN 0.523 nan 8.310 nan 0.000 0.480 494 I N 0.539 121.066 120.570 -0.072 0.000 2.286 494 I HA -0.069 4.103 4.170 0.003 0.000 0.245 494 I C 2.737 178.812 176.117 -0.071 0.000 1.104 494 I CA 0.955 62.219 61.300 -0.060 0.000 1.397 494 I CB -0.282 37.694 38.000 -0.039 0.000 1.072 494 I HN 0.260 nan 8.210 nan 0.000 0.417 495 R N 1.147 121.602 120.500 -0.075 0.000 2.096 495 R HA -0.136 4.206 4.340 0.003 0.000 0.235 495 R C 2.436 178.684 176.300 -0.087 0.000 1.127 495 R CA 1.339 57.401 56.100 -0.064 0.000 0.968 495 R CB -0.032 30.241 30.300 -0.045 0.000 0.861 495 R HN 0.232 nan 8.270 nan 0.000 0.440 496 R N -0.081 120.335 120.500 -0.141 0.000 2.081 496 R HA -0.134 4.208 4.340 0.003 0.000 0.235 496 R C 2.462 178.685 176.300 -0.128 0.000 1.131 496 R CA 1.887 57.887 56.100 -0.167 0.000 0.960 496 R CB -0.211 29.909 30.300 -0.300 0.000 0.856 496 R HN 0.391 nan 8.270 nan 0.000 0.436 497 Q N 0.460 120.189 119.800 -0.119 0.000 2.084 497 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 497 Q C 2.257 178.221 176.000 -0.060 0.000 0.978 497 Q CA 1.230 56.983 55.803 -0.084 0.000 0.844 497 Q CB -0.115 28.581 28.738 -0.070 0.000 0.898 497 Q HN 0.338 nan 8.270 nan 0.000 0.426 498 L N 0.190 121.380 121.223 -0.055 0.000 1.994 498 L HA -0.226 4.116 4.340 0.003 0.000 0.208 498 L C 2.401 179.250 176.870 -0.035 0.000 1.071 498 L CA 0.739 55.556 54.840 -0.040 0.000 0.745 498 L CB -0.451 41.586 42.059 -0.037 0.000 0.892 498 L HN 0.278 nan 8.230 nan 0.000 0.431 499 L N -0.709 120.490 121.223 -0.041 0.000 2.042 499 L HA -0.201 4.141 4.340 0.003 0.000 0.210 499 L C 2.572 179.421 176.870 -0.034 0.000 1.076 499 L CA 1.789 56.609 54.840 -0.034 0.000 0.749 499 L CB -0.606 41.429 42.059 -0.039 0.000 0.893 499 L HN 0.093 nan 8.230 nan 0.000 0.432 500 S N -0.351 115.322 115.700 -0.046 0.000 2.402 500 S HA -0.236 4.236 4.470 0.003 0.000 0.233 500 S C 1.796 176.379 174.600 -0.030 0.000 1.030 500 S CA 1.651 59.825 58.200 -0.043 0.000 1.003 500 S CB -0.357 62.811 63.200 -0.054 0.000 0.813 500 S HN 0.507 nan 8.310 nan 0.000 0.477 501 K N 0.515 120.899 120.400 -0.026 0.000 2.525 501 K HA 0.092 4.414 4.320 0.003 0.000 0.192 501 K C 1.152 177.744 176.600 -0.013 0.000 1.029 501 K CA 0.523 56.799 56.287 -0.018 0.000 1.029 501 K CB 0.102 32.592 32.500 -0.017 0.000 0.814 501 K HN 0.214 nan 8.250 nan 0.000 0.503 502 K N 0.585 120.977 120.400 -0.013 0.000 2.397 502 K HA 0.211 4.533 4.320 0.003 0.000 0.202 502 K C -0.279 176.316 176.600 -0.007 0.000 1.022 502 K CA -0.005 56.278 56.287 -0.008 0.000 1.141 502 K CB 0.472 32.969 32.500 -0.006 0.000 0.857 502 K HN -0.004 nan 8.250 nan 0.000 0.514 503 L N 0.129 121.346 121.223 -0.010 0.000 2.342 503 L HA 0.224 4.567 4.340 0.003 0.000 0.271 503 L C 1.356 178.222 176.870 -0.007 0.000 1.008 503 L CA -0.567 54.268 54.840 -0.009 0.000 0.818 503 L CB 1.962 44.014 42.059 -0.012 0.000 1.296 503 L HN -0.001 nan 8.230 nan 0.000 0.427 504 S N -0.561 115.136 115.700 -0.004 0.000 2.447 504 S HA -0.009 4.463 4.470 0.003 0.000 0.233 504 S C 0.507 175.105 174.600 -0.003 0.000 1.006 504 S CA 0.685 58.884 58.200 -0.003 0.000 0.957 504 S CB -0.118 63.082 63.200 -0.001 0.000 0.773 504 S HN 0.591 nan 8.310 nan 0.000 0.507 505 E N 1.359 121.557 120.200 -0.004 0.000 2.437 505 E HA 0.290 4.642 4.350 0.003 0.000 0.238 505 E C -2.416 174.178 176.600 -0.009 0.000 0.969 505 E CA -2.039 54.359 56.400 -0.003 0.000 0.759 505 E CB 1.708 31.410 29.700 0.003 0.000 1.283 505 E HN 0.143 nan 8.360 nan 0.000 0.416 506 P HA -0.140 nan 4.420 nan 0.000 0.221 506 P C 1.146 178.428 177.300 -0.030 0.000 1.145 506 P CA 1.035 64.121 63.100 -0.023 0.000 0.795 506 P CB 0.308 31.995 31.700 -0.021 0.000 0.775 507 S N -1.711 113.975 115.700 -0.024 0.000 2.634 507 S HA 0.040 4.512 4.470 0.003 0.000 0.221 507 S C 1.692 176.277 174.600 -0.025 0.000 0.952 507 S CA 0.320 58.500 58.200 -0.033 0.000 0.930 507 S CB -1.130 62.055 63.200 -0.025 0.000 0.780 507 S HN 0.177 nan 8.310 nan 0.000 0.498 508 S N 1.938 117.630 115.700 -0.013 0.000 2.423 508 S HA 0.095 4.567 4.470 0.003 0.000 0.231 508 S C 1.482 176.081 174.600 -0.001 0.000 1.014 508 S CA 0.368 58.571 58.200 0.005 0.000 0.965 508 S CB -0.795 62.408 63.200 0.005 0.000 0.785 508 S HN 0.591 nan 8.310 nan 0.000 0.495 509 L N 0.946 122.148 121.223 -0.036 0.000 2.599 509 L HA 0.136 4.478 4.340 0.003 0.000 0.230 509 L C 2.837 179.660 176.870 -0.078 0.000 1.141 509 L CA 0.065 54.872 54.840 -0.055 0.000 0.877 509 L CB -0.436 41.570 42.059 -0.089 0.000 1.009 509 L HN 0.313 nan 8.230 nan 0.000 0.447 510 Q N 0.824 120.558 119.800 -0.109 0.000 2.045 510 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 510 Q C 1.351 177.155 176.000 -0.326 0.000 0.991 510 Q CA 2.118 57.767 55.803 -0.257 0.000 0.851 510 Q CB -0.190 28.314 28.738 -0.389 0.000 0.911 510 Q HN 0.553 nan 8.270 nan 0.000 0.418 511 Y N -0.353 119.942 120.300 -0.007 0.000 2.470 511 Y HA 0.129 4.681 4.550 0.003 0.000 0.284 511 Y C 0.331 176.211 175.900 -0.032 0.000 1.188 511 Y CA -0.527 57.567 58.100 -0.010 0.000 1.269 511 Y CB 0.397 38.852 38.460 -0.008 0.000 1.094 511 Y HN 0.011 nan 8.280 nan 0.000 0.518 512 L N 4.466 125.715 121.223 0.043 0.000 2.282 512 L HA 0.424 4.766 4.340 0.003 0.000 0.287 512 L C -2.358 174.476 176.870 -0.061 0.000 1.075 512 L CA -2.426 52.398 54.840 -0.026 0.000 0.839 512 L CB 0.125 42.160 42.059 -0.040 0.000 1.219 512 L HN -0.162 nan 8.230 nan 0.000 0.434 513 P HA 0.033 nan 4.420 nan 0.000 0.269 513 P C -0.907 176.174 177.300 -0.365 0.000 1.215 513 P CA 0.355 63.278 63.100 -0.296 0.000 0.780 513 P CB 0.558 31.943 31.700 -0.524 0.000 0.898 514 Y N -1.123 119.050 120.300 -0.212 0.000 2.506 514 Y HA 0.392 4.944 4.550 0.003 0.000 0.290 514 Y C 0.679 176.837 175.900 0.430 0.000 1.003 514 Y CA -0.721 57.457 58.100 0.129 0.000 1.082 514 Y CB -0.090 38.430 38.460 0.100 0.000 1.399 514 Y HN 0.009 nan 8.280 nan 0.000 0.586 515 R N 2.783 123.016 120.500 -0.446 0.000 2.641 515 R HA 0.121 4.463 4.340 0.003 0.000 0.269 515 R C -0.413 175.940 176.300 0.087 0.000 1.074 515 R CA 0.763 56.679 56.100 -0.308 0.000 1.133 515 R CB 0.026 30.055 30.300 -0.453 0.000 1.029 515 R HN 0.298 nan 8.270 nan 0.000 0.488 516 D N 0.508 120.954 120.400 0.076 0.000 2.723 516 D HA -0.267 4.375 4.640 0.003 0.000 0.236 516 D C -1.146 175.185 176.300 0.053 0.000 1.138 516 D CA 1.220 55.258 54.000 0.063 0.000 0.676 516 D CB -1.039 39.780 40.800 0.032 0.000 1.069 516 D HN 0.387 nan 8.370 nan 0.000 0.430 517 Y N 0.662 120.913 120.300 -0.081 0.000 2.446 517 Y HA 0.389 4.941 4.550 0.003 0.000 0.345 517 Y C -0.053 175.611 175.900 -0.392 0.000 0.984 517 Y CA -1.401 56.493 58.100 -0.343 0.000 1.058 517 Y CB 1.201 39.338 38.460 -0.538 0.000 1.220 517 Y HN -0.196 nan 8.280 nan 0.000 0.455 518 N N 4.542 122.543 118.700 -1.166 0.000 2.466 518 N HA 0.018 4.760 4.740 0.003 0.000 0.263 518 N C -0.414 174.687 175.510 -0.682 0.000 1.178 518 N CA 0.517 53.134 53.050 -0.723 0.000 0.983 518 N CB -0.245 37.893 38.487 -0.582 0.000 1.331 518 N HN 0.719 nan 8.380 nan 0.000 0.500 519 Y N 0.443 120.658 120.300 -0.142 0.000 2.544 519 Y HA -0.069 4.483 4.550 0.003 0.000 0.286 519 Y C 2.314 178.005 175.900 -0.349 0.000 1.141 519 Y CA 0.430 58.495 58.100 -0.058 0.000 1.299 519 Y CB 0.184 38.685 38.460 0.068 0.000 1.030 519 Y HN 0.547 nan 8.280 nan 0.000 0.543 520 S N -0.538 114.974 115.700 -0.313 0.000 2.402 520 S HA -0.147 4.325 4.470 0.003 0.000 0.229 520 S C 1.697 176.193 174.600 -0.173 0.000 1.021 520 S CA 0.964 58.933 58.200 -0.385 0.000 0.974 520 S CB -0.504 62.602 63.200 -0.157 0.000 0.800 520 S HN 0.258 nan 8.310 nan 0.000 0.484 521 L N 1.215 122.359 121.223 -0.132 0.000 2.240 521 L HA 0.204 4.546 4.340 0.003 0.000 0.211 521 L C 2.467 179.321 176.870 -0.027 0.000 1.106 521 L CA 0.617 55.411 54.840 -0.077 0.000 0.793 521 L CB -0.866 41.134 42.059 -0.100 0.000 0.927 521 L HN 0.222 nan 8.230 nan 0.000 0.446 522 V N -1.627 118.291 119.914 0.007 0.000 2.302 522 V HA -0.073 4.049 4.120 0.003 0.000 0.243 522 V C 1.314 177.449 176.094 0.069 0.000 1.036 522 V CA 0.284 62.633 62.300 0.081 0.000 1.020 522 V CB -0.317 31.630 31.823 0.206 0.000 0.657 522 V HN 0.219 nan 8.190 nan 0.000 0.453 523 M N 0.919 120.551 119.600 0.054 0.000 2.261 523 M HA 0.305 4.787 4.480 0.003 0.000 0.350 523 M C 1.240 177.574 176.300 0.057 0.000 1.343 523 M CA 1.108 56.448 55.300 0.067 0.000 1.003 523 M CB -0.510 32.131 32.600 0.069 0.000 1.848 523 M HN 0.450 nan 8.290 nan 0.000 0.456 524 G N 2.589 111.426 108.800 0.063 0.000 2.168 524 G HA2 -0.126 3.836 3.960 0.003 0.000 0.257 524 G HA3 -0.126 3.836 3.960 0.003 0.000 0.257 524 G C 0.478 175.397 174.900 0.031 0.000 0.997 524 G CA 0.603 45.732 45.100 0.048 0.000 0.708 524 G HN 1.236 nan 8.290 nan 0.000 0.520 525 A N -2.961 119.876 122.820 0.028 0.000 1.660 525 A HA 0.458 4.780 4.320 0.003 0.000 0.204 525 A C 1.656 179.251 177.584 0.018 0.000 1.880 525 A CA 1.607 53.655 52.037 0.018 0.000 1.437 525 A CB -0.193 18.814 19.000 0.012 0.000 1.444 525 A HN 0.910 nan 8.150 nan 0.000 0.360 526 C N -0.997 118.321 119.300 0.030 0.000 3.545 526 C HA 0.614 5.076 4.460 0.003 0.000 0.368 526 C C 0.571 175.583 174.990 0.036 0.000 1.400 526 C CA -0.048 58.989 59.018 0.031 0.000 1.848 526 C CB -0.574 27.190 27.740 0.039 0.000 2.576 526 C HN 0.699 nan 8.230 nan 0.000 0.683 527 C N 0.668 119.995 119.300 0.046 0.000 3.307 527 C HA 0.621 5.083 4.460 0.003 0.000 0.333 527 C C -1.975 173.038 174.990 0.038 0.000 1.291 527 C CA -0.229 58.814 59.018 0.042 0.000 1.273 527 C CB 1.205 28.984 27.740 0.066 0.000 1.580 527 C HN 0.513 nan 8.230 nan 0.000 0.481 528 E N 1.376 121.583 120.200 0.011 0.000 2.410 528 E HA 0.541 4.893 4.350 0.003 0.000 0.269 528 E C -0.453 176.144 176.600 -0.006 0.000 0.937 528 E CA -0.443 55.950 56.400 -0.013 0.000 0.793 528 E CB 0.638 30.282 29.700 -0.093 0.000 1.314 528 E HN 0.599 nan 8.360 nan 0.000 0.447 529 N N -0.724 117.980 118.700 0.007 0.000 2.716 529 N HA -0.146 4.596 4.740 0.003 0.000 0.250 529 N C -0.952 174.575 175.510 0.029 0.000 1.033 529 N CA 0.465 53.537 53.050 0.035 0.000 0.727 529 N CB -1.688 36.805 38.487 0.010 0.000 0.950 529 N HN 0.206 nan 8.380 nan 0.000 0.541 530 V N 1.113 121.051 119.914 0.041 0.000 2.540 530 V HA 0.020 4.142 4.120 0.003 0.000 0.297 530 V C 1.880 177.977 176.094 0.005 0.000 1.024 530 V CA 0.468 62.800 62.300 0.052 0.000 1.105 530 V CB 0.441 32.330 31.823 0.109 0.000 0.938 530 V HN 0.427 nan 8.190 nan 0.000 0.482 531 I N 1.565 122.145 120.570 0.017 0.000 4.147 531 I HA 0.764 4.936 4.170 0.003 0.000 0.329 531 I C 0.677 176.794 176.117 0.001 0.000 1.424 531 I CA 0.271 61.551 61.300 -0.033 0.000 1.127 531 I CB 0.443 38.413 38.000 -0.049 0.000 1.128 531 I HN 0.743 nan 8.210 nan 0.000 0.417 532 G N 1.599 110.472 108.800 0.122 0.000 2.334 532 G HA2 0.174 4.136 3.960 0.003 0.000 0.249 532 G HA3 0.174 4.136 3.960 0.003 0.000 0.249 532 G C -1.848 173.136 174.900 0.140 0.000 1.327 532 G CA -0.233 44.974 45.100 0.179 0.000 0.979 532 G HN 0.445 nan 8.290 nan 0.000 0.471 533 Y N -2.372 117.925 120.300 -0.005 0.000 2.571 533 Y HA 0.866 5.418 4.550 0.003 0.000 0.341 533 Y C -0.617 175.244 175.900 -0.065 0.000 1.076 533 Y CA -1.905 56.110 58.100 -0.142 0.000 1.029 533 Y CB 1.911 40.105 38.460 -0.442 0.000 1.308 533 Y HN 0.800 nan 8.280 nan 0.000 0.461 534 M N 4.223 123.896 119.600 0.123 0.000 2.066 534 M HA 0.605 5.087 4.480 0.003 0.000 0.340 534 M C -2.995 173.397 176.300 0.153 0.000 1.053 534 M CA -2.813 52.537 55.300 0.082 0.000 0.983 534 M CB 0.881 33.507 32.600 0.044 0.000 1.520 534 M HN 0.499 nan 8.290 nan 0.000 0.428 535 P HA 0.334 nan 4.420 nan 0.000 0.282 535 P C -1.231 176.119 177.300 0.084 0.000 1.274 535 P CA -0.219 62.975 63.100 0.157 0.000 0.770 535 P CB 0.342 32.145 31.700 0.172 0.000 0.867 536 I N 5.151 125.760 120.570 0.065 0.000 2.362 536 I HA 0.299 4.471 4.170 0.003 0.000 0.289 536 I C -2.132 174.008 176.117 0.038 0.000 0.994 536 I CA -3.127 58.200 61.300 0.044 0.000 1.158 536 I CB 0.906 38.929 38.000 0.038 0.000 1.315 536 I HN 0.144 nan 8.210 nan 0.000 0.451 537 P HA 0.087 nan 4.420 nan 0.000 0.264 537 P C -0.542 176.772 177.300 0.025 0.000 1.183 537 P CA 0.045 63.161 63.100 0.028 0.000 0.763 537 P CB 0.608 32.322 31.700 0.022 0.000 0.807 538 V N 3.601 123.529 119.914 0.023 0.000 2.384 538 V HA 0.646 4.768 4.120 0.003 0.000 0.287 538 V C 0.764 176.869 176.094 0.019 0.000 1.020 538 V CA -0.231 62.081 62.300 0.021 0.000 0.850 538 V CB 1.467 33.301 31.823 0.019 0.000 0.987 538 V HN 0.754 nan 8.190 nan 0.000 0.436 539 G N 2.585 111.396 108.800 0.019 0.000 2.537 539 G HA2 0.673 4.636 3.960 0.003 0.000 0.323 539 G HA3 0.673 4.636 3.960 0.003 0.000 0.323 539 G C -1.395 173.517 174.900 0.020 0.000 1.207 539 G CA -0.706 44.405 45.100 0.019 0.000 0.976 539 G HN 0.635 nan 8.290 nan 0.000 0.487 540 V N -0.286 119.641 119.914 0.021 0.000 2.604 540 V HA 0.811 4.933 4.120 0.003 0.000 0.305 540 V C -0.348 175.761 176.094 0.026 0.000 1.043 540 V CA -0.469 61.846 62.300 0.024 0.000 0.888 540 V CB 1.452 33.290 31.823 0.025 0.000 0.995 540 V HN 1.326 nan 8.190 nan 0.000 0.429 541 A N 4.495 127.333 122.820 0.030 0.000 2.343 541 A HA 1.044 5.366 4.320 0.003 0.000 0.316 541 A C 0.091 177.699 177.584 0.041 0.000 1.104 541 A CA 0.199 52.255 52.037 0.031 0.000 0.768 541 A CB 1.405 20.421 19.000 0.027 0.000 1.213 541 A HN 2.146 nan 8.150 nan 0.000 0.456 542 G N 1.578 110.401 108.800 0.038 0.000 2.341 542 G HA2 0.492 4.454 3.960 0.003 0.000 0.293 542 G HA3 0.492 4.454 3.960 0.003 0.000 0.293 542 G C -3.411 171.508 174.900 0.032 0.000 1.298 542 G CA -0.394 44.733 45.100 0.046 0.000 0.868 542 G HN 0.707 nan 8.290 nan 0.000 0.540 543 P HA 0.456 nan 4.420 nan 0.000 0.275 543 P C -0.769 176.565 177.300 0.057 0.000 1.228 543 P CA -0.313 62.810 63.100 0.039 0.000 0.786 543 P CB 1.790 33.497 31.700 0.011 0.000 0.927 544 L N 4.328 125.613 121.223 0.103 0.000 2.262 544 L HA 0.296 4.639 4.340 0.003 0.000 0.288 544 L C -0.648 176.307 176.870 0.142 0.000 1.035 544 L CA -0.456 54.459 54.840 0.124 0.000 0.820 544 L CB -0.055 42.102 42.059 0.162 0.000 1.204 544 L HN 0.345 nan 8.230 nan 0.000 0.424 545 C N 6.355 125.705 119.300 0.084 0.000 2.289 545 C HA 0.538 5.001 4.460 0.003 0.000 0.340 545 C C -0.020 175.027 174.990 0.094 0.000 1.152 545 C CA -0.636 58.418 59.018 0.061 0.000 1.650 545 C CB -1.028 26.729 27.740 0.028 0.000 2.203 545 C HN 0.694 nan 8.230 nan 0.000 0.511 546 L N 4.306 125.622 121.223 0.154 0.000 2.409 546 L HA 0.472 4.814 4.340 0.003 0.000 0.272 546 L C -0.143 176.828 176.870 0.168 0.000 0.980 546 L CA 0.519 55.465 54.840 0.176 0.000 0.826 546 L CB 0.932 43.143 42.059 0.254 0.000 1.268 546 L HN 0.685 nan 8.230 nan 0.000 0.407 547 D N 4.046 124.508 120.400 0.104 0.000 2.708 547 D HA -0.249 4.393 4.640 0.003 0.000 0.236 547 D C 0.255 176.588 176.300 0.056 0.000 1.146 547 D CA 1.281 55.330 54.000 0.082 0.000 0.662 547 D CB -0.515 40.346 40.800 0.102 0.000 1.059 547 D HN 0.973 nan 8.370 nan 0.000 0.428 548 E N -2.218 118.002 120.200 0.032 0.000 2.971 548 E HA -0.273 4.079 4.350 0.003 0.000 0.278 548 E C 0.144 176.720 176.600 -0.040 0.000 1.009 548 E CA 1.278 57.678 56.400 0.000 0.000 0.862 548 E CB -0.533 29.168 29.700 0.002 0.000 1.436 548 E HN 0.508 nan 8.360 nan 0.000 0.434 549 K N -0.008 120.352 120.400 -0.067 0.000 2.352 549 K HA 0.518 4.840 4.320 0.003 0.000 0.240 549 K C -0.618 175.796 176.600 -0.310 0.000 1.017 549 K CA -0.727 55.418 56.287 -0.237 0.000 0.851 549 K CB 1.657 33.947 32.500 -0.349 0.000 1.261 549 K HN -0.051 nan 8.250 nan 0.000 0.451 550 E N 1.300 121.214 120.200 -0.477 0.000 2.199 550 E HA 0.324 4.677 4.350 0.003 0.000 0.265 550 E C -1.369 174.928 176.600 -0.505 0.000 0.882 550 E CA -0.484 55.718 56.400 -0.329 0.000 0.759 550 E CB 1.310 30.912 29.700 -0.164 0.000 1.148 550 E HN 0.256 nan 8.360 nan 0.000 0.412 551 F N 1.414 121.365 119.950 0.001 0.000 2.508 551 F HA 0.275 4.804 4.527 0.004 0.000 0.325 551 F C 0.384 176.185 175.800 0.001 0.000 1.090 551 F CA -1.000 57.001 58.000 0.001 0.000 0.945 551 F CB 1.694 40.695 39.000 0.002 0.000 1.156 551 F HN 0.112 nan 8.300 nan 0.000 0.463 552 Q N 3.128 123.041 119.800 0.189 0.000 2.400 552 Q HA 0.340 4.682 4.340 0.003 0.000 0.255 552 Q C -0.817 175.248 176.000 0.108 0.000 1.008 552 Q CA -0.499 55.368 55.803 0.108 0.000 0.841 552 Q CB 1.849 30.625 28.738 0.064 0.000 1.220 552 Q HN 0.392 nan 8.270 nan 0.000 0.474 553 V N 5.795 125.761 119.914 0.087 0.000 2.408 553 V HA 0.239 4.361 4.120 0.003 0.000 0.267 553 V C -1.893 174.223 176.094 0.036 0.000 1.047 553 V CA -1.484 60.849 62.300 0.054 0.000 0.937 553 V CB 0.785 32.630 31.823 0.036 0.000 0.999 553 V HN 0.514 nan 8.190 nan 0.000 0.472 554 P HA 0.377 nan 4.420 nan 0.000 0.281 554 P C -0.927 176.387 177.300 0.022 0.000 1.252 554 P CA -0.330 62.785 63.100 0.024 0.000 0.778 554 P CB 0.979 32.692 31.700 0.021 0.000 0.895 555 M N 2.599 122.212 119.600 0.021 0.000 2.106 555 M HA 0.447 4.929 4.480 0.003 0.000 0.288 555 M C -0.408 175.905 176.300 0.021 0.000 0.941 555 M CA -0.643 54.669 55.300 0.020 0.000 0.934 555 M CB 2.457 35.065 32.600 0.014 0.000 1.551 555 M HN 0.277 nan 8.290 nan 0.000 0.437 556 A N 2.621 125.456 122.820 0.025 0.000 2.279 556 A HA 0.740 5.062 4.320 0.003 0.000 0.306 556 A C -0.142 177.456 177.584 0.023 0.000 1.300 556 A CA -0.176 51.876 52.037 0.026 0.000 0.925 556 A CB 0.506 19.525 19.000 0.030 0.000 1.152 556 A HN 0.751 nan 8.150 nan 0.000 0.544 557 T N 0.147 114.714 114.554 0.020 0.000 2.802 557 T HA 0.551 4.903 4.350 0.003 0.000 0.311 557 T C 0.469 175.179 174.700 0.017 0.000 1.405 557 T CA 0.372 62.482 62.100 0.017 0.000 1.016 557 T CB 1.389 70.266 68.868 0.015 0.000 1.352 557 T HN 0.990 nan 8.240 nan 0.000 0.498 558 T N -0.945 113.617 114.554 0.014 0.000 3.145 558 T HA 0.386 4.738 4.350 0.003 0.000 0.281 558 T C 0.204 174.910 174.700 0.010 0.000 1.003 558 T CA -0.307 61.800 62.100 0.012 0.000 0.901 558 T CB -0.011 68.864 68.868 0.010 0.000 1.112 558 T HN 0.560 nan 8.240 nan 0.000 0.535 559 E N 1.566 121.773 120.200 0.013 0.000 2.089 559 E HA 0.505 4.857 4.350 0.003 0.000 0.284 559 E C 0.532 177.141 176.600 0.015 0.000 1.023 559 E CA -0.745 55.663 56.400 0.014 0.000 0.819 559 E CB 0.519 30.231 29.700 0.020 0.000 1.076 559 E HN 0.498 nan 8.360 nan 0.000 0.396 560 G N 2.572 111.378 108.800 0.010 0.000 2.414 560 G HA2 0.042 4.004 3.960 0.003 0.000 0.236 560 G HA3 0.042 4.004 3.960 0.003 0.000 0.236 560 G C 0.561 175.468 174.900 0.011 0.000 1.293 560 G CA -0.014 45.092 45.100 0.009 0.000 0.869 560 G HN 0.943 nan 8.290 nan 0.000 0.556 561 C N 0.960 120.268 119.300 0.013 0.000 5.189 561 C HA -0.191 4.271 4.460 0.003 0.000 0.253 561 C C 2.330 177.336 174.990 0.027 0.000 1.601 561 C CA 0.567 59.593 59.018 0.014 0.000 1.533 561 C CB -2.086 25.657 27.740 0.006 0.000 2.164 561 C HN 0.857 nan 8.230 nan 0.000 0.604 562 L N 1.527 122.771 121.223 0.035 0.000 1.994 562 L HA -0.050 4.293 4.340 0.003 0.000 0.208 562 L C 2.292 179.192 176.870 0.050 0.000 1.071 562 L CA 2.686 57.561 54.840 0.058 0.000 0.745 562 L CB -0.642 41.450 42.059 0.056 0.000 0.892 562 L HN 0.328 nan 8.230 nan 0.000 0.431 563 V N 0.217 120.150 119.914 0.033 0.000 2.343 563 V HA -0.282 3.840 4.120 0.003 0.000 0.247 563 V C 2.825 178.936 176.094 0.028 0.000 1.051 563 V CA 1.624 63.940 62.300 0.027 0.000 1.036 563 V CB -1.513 30.323 31.823 0.022 0.000 0.654 563 V HN 0.617 nan 8.190 nan 0.000 0.451 564 A N -0.633 122.202 122.820 0.025 0.000 1.883 564 A HA -0.261 4.061 4.320 0.003 0.000 0.217 564 A C 2.569 180.168 177.584 0.026 0.000 1.186 564 A CA 2.411 54.461 52.037 0.022 0.000 0.624 564 A CB -0.883 18.127 19.000 0.016 0.000 0.822 564 A HN 0.471 nan 8.150 nan 0.000 0.444 565 S N -1.179 114.541 115.700 0.033 0.000 2.368 565 S HA -0.132 4.340 4.470 0.003 0.000 0.225 565 S C 2.058 176.690 174.600 0.052 0.000 1.030 565 S CA 2.106 60.329 58.200 0.039 0.000 0.999 565 S CB -0.560 62.667 63.200 0.044 0.000 0.844 565 S HN 0.639 nan 8.310 nan 0.000 0.459 566 T N 1.728 116.318 114.554 0.060 0.000 2.821 566 T HA -0.054 4.298 4.350 0.003 0.000 0.267 566 T C 1.728 176.449 174.700 0.035 0.000 1.046 566 T CA 1.456 63.586 62.100 0.050 0.000 1.139 566 T CB -0.581 68.307 68.868 0.033 0.000 0.871 566 T HN 0.458 nan 8.240 nan 0.000 0.454 567 N N 1.048 119.766 118.700 0.031 0.000 2.120 567 N HA -0.064 4.678 4.740 0.003 0.000 0.188 567 N C 1.922 177.446 175.510 0.024 0.000 1.024 567 N CA 1.098 54.164 53.050 0.026 0.000 0.852 567 N CB -0.166 38.335 38.487 0.023 0.000 1.003 567 N HN 0.281 nan 8.380 nan 0.000 0.424 568 R N -0.462 120.052 120.500 0.023 0.000 2.105 568 R HA -0.082 4.260 4.340 0.003 0.000 0.239 568 R C 2.070 178.383 176.300 0.021 0.000 1.135 568 R CA 1.703 57.814 56.100 0.019 0.000 0.967 568 R CB -0.693 29.617 30.300 0.017 0.000 0.861 568 R HN 0.332 nan 8.270 nan 0.000 0.442 569 G N 0.037 108.853 108.800 0.026 0.000 2.418 569 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 569 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 569 G C 1.546 176.459 174.900 0.021 0.000 1.158 569 G CA 0.905 46.020 45.100 0.025 0.000 0.771 569 G HN 0.435 nan 8.290 nan 0.000 0.545 570 C N -0.004 119.311 119.300 0.025 0.000 2.413 570 C HA 0.012 4.474 4.460 0.003 0.000 0.276 570 C C 2.854 177.858 174.990 0.023 0.000 1.248 570 C CA 1.006 60.041 59.018 0.027 0.000 1.742 570 C CB -0.732 27.027 27.740 0.033 0.000 2.017 570 C HN 0.529 nan 8.230 nan 0.000 0.481 571 R N 1.861 122.373 120.500 0.020 0.000 2.083 571 R HA -0.092 4.250 4.340 0.003 0.000 0.237 571 R C 2.146 178.455 176.300 0.014 0.000 1.137 571 R CA 2.284 58.394 56.100 0.016 0.000 0.951 571 R CB -0.847 29.461 30.300 0.014 0.000 0.851 571 R HN 0.427 nan 8.270 nan 0.000 0.434 572 A N 0.295 123.123 122.820 0.013 0.000 1.933 572 A HA -0.088 4.234 4.320 0.003 0.000 0.218 572 A C 2.308 179.899 177.584 0.010 0.000 1.175 572 A CA 1.659 53.703 52.037 0.011 0.000 0.628 572 A CB -0.584 18.422 19.000 0.009 0.000 0.814 572 A HN 0.407 nan 8.150 nan 0.000 0.444 573 I N -0.578 119.999 120.570 0.012 0.000 2.252 573 I HA -0.155 4.017 4.170 0.003 0.000 0.245 573 I C 2.720 178.846 176.117 0.015 0.000 1.102 573 I CA 1.029 62.336 61.300 0.011 0.000 1.385 573 I CB -0.699 37.309 38.000 0.014 0.000 1.064 573 I HN 0.391 nan 8.210 nan 0.000 0.414 574 G N 1.229 110.040 108.800 0.017 0.000 2.418 574 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 574 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 574 G C 1.676 176.583 174.900 0.012 0.000 1.158 574 G CA 0.427 45.536 45.100 0.015 0.000 0.771 574 G HN 0.274 nan 8.290 nan 0.000 0.545 575 L N 0.862 122.092 121.223 0.011 0.000 2.456 575 L HA 0.070 4.412 4.340 0.003 0.000 0.224 575 L C 2.627 179.504 176.870 0.012 0.000 1.148 575 L CA 0.555 55.402 54.840 0.010 0.000 0.825 575 L CB -0.076 41.989 42.059 0.010 0.000 0.937 575 L HN 0.352 nan 8.230 nan 0.000 0.450 576 G N -1.614 107.194 108.800 0.014 0.000 3.088 576 G HA2 0.315 4.277 3.960 0.003 0.000 0.217 576 G HA3 0.315 4.277 3.960 0.003 0.000 0.217 576 G C 1.135 176.047 174.900 0.019 0.000 1.159 576 G CA 0.461 45.571 45.100 0.017 0.000 0.760 576 G HN 0.421 nan 8.290 nan 0.000 0.550 577 G N -1.345 107.466 108.800 0.017 0.000 2.159 577 G HA2 0.320 4.282 3.960 0.003 0.000 0.227 577 G HA3 0.320 4.282 3.960 0.003 0.000 0.227 577 G C 0.906 175.819 174.900 0.021 0.000 0.986 577 G CA 0.450 45.561 45.100 0.018 0.000 0.651 577 G HN 2.069 nan 8.290 nan 0.000 0.523 578 G N -1.167 107.646 108.800 0.021 0.000 2.795 578 G HA2 0.466 4.428 3.960 0.003 0.000 0.664 578 G HA3 0.466 4.428 3.960 0.003 0.000 0.664 578 G C 0.103 175.020 174.900 0.028 0.000 1.381 578 G CA 0.791 45.907 45.100 0.026 0.000 0.853 578 G HN 2.255 nan 8.290 nan 0.000 0.545 579 A N -0.339 122.502 122.820 0.034 0.000 2.337 579 A HA 0.966 5.288 4.320 0.003 0.000 0.331 579 A C 0.273 177.881 177.584 0.040 0.000 1.137 579 A CA 0.511 52.565 52.037 0.028 0.000 0.807 579 A CB 1.713 20.725 19.000 0.020 0.000 1.250 579 A HN 1.936 nan 8.150 nan 0.000 0.468 580 S N 0.276 115.998 115.700 0.035 0.000 2.536 580 S HA 0.813 5.285 4.470 0.003 0.000 0.298 580 S C -0.265 174.355 174.600 0.033 0.000 1.083 580 S CA -0.318 57.907 58.200 0.041 0.000 0.995 580 S CB 1.575 64.802 63.200 0.046 0.000 1.058 580 S HN 1.431 nan 8.310 nan 0.000 0.488 581 S N 2.019 117.738 115.700 0.033 0.000 2.588 581 S HA 0.821 5.293 4.470 0.003 0.000 0.275 581 S C -1.576 173.036 174.600 0.019 0.000 1.130 581 S CA -1.099 57.114 58.200 0.021 0.000 0.855 581 S CB 1.596 64.803 63.200 0.012 0.000 1.116 581 S HN 0.527 nan 8.310 nan 0.000 0.472 582 R N 0.793 121.300 120.500 0.011 0.000 2.651 582 R HA 0.522 4.864 4.340 0.003 0.000 0.278 582 R C -1.614 174.685 176.300 -0.001 0.000 1.010 582 R CA -0.703 55.401 56.100 0.008 0.000 0.896 582 R CB 1.907 32.212 30.300 0.008 0.000 1.211 582 R HN 0.624 nan 8.270 nan 0.000 0.456 583 V N 4.968 124.881 119.914 -0.001 0.000 2.385 583 V HA 0.193 4.315 4.120 0.003 0.000 0.269 583 V C 1.537 177.626 176.094 -0.009 0.000 1.043 583 V CA -0.094 62.202 62.300 -0.006 0.000 0.906 583 V CB 1.087 32.908 31.823 -0.003 0.000 0.995 583 V HN 0.624 nan 8.190 nan 0.000 0.467 584 L N 4.003 125.216 121.223 -0.016 0.000 2.298 584 L HA 0.504 4.846 4.340 0.003 0.000 0.209 584 L C 0.918 177.774 176.870 -0.023 0.000 1.084 584 L CA 0.843 55.669 54.840 -0.023 0.000 0.816 584 L CB -0.037 42.000 42.059 -0.037 0.000 0.967 584 L HN 0.734 nan 8.230 nan 0.000 0.460 585 A N -0.776 122.032 122.820 -0.019 0.000 2.612 585 A HA 0.597 4.919 4.320 0.003 0.000 0.293 585 A C -1.946 175.636 177.584 -0.004 0.000 1.075 585 A CA -0.418 51.611 52.037 -0.014 0.000 0.680 585 A CB 1.757 20.742 19.000 -0.025 0.000 1.279 585 A HN -0.036 nan 8.150 nan 0.000 0.411 586 D N -0.215 120.188 120.400 0.006 0.000 2.763 586 D HA 0.574 5.216 4.640 0.003 0.000 0.235 586 D C -0.520 175.797 176.300 0.028 0.000 1.334 586 D CA 0.827 54.836 54.000 0.015 0.000 0.950 586 D CB 1.531 42.340 40.800 0.016 0.000 1.433 586 D HN 1.454 nan 8.370 nan 0.000 0.580 587 G N 2.508 111.329 108.800 0.034 0.000 2.139 587 G HA2 0.377 4.339 3.960 0.003 0.000 0.315 587 G HA3 0.377 4.339 3.960 0.003 0.000 0.315 587 G C -0.965 173.972 174.900 0.060 0.000 1.599 587 G CA -0.902 44.229 45.100 0.052 0.000 0.960 587 G HN 0.374 nan 8.290 nan 0.000 0.615 588 M N 2.430 122.077 119.600 0.078 0.000 2.241 588 M HA 0.754 5.236 4.480 0.003 0.000 0.335 588 M C 0.799 177.166 176.300 0.112 0.000 1.122 588 M CA -0.199 55.153 55.300 0.086 0.000 1.164 588 M CB 0.973 33.625 32.600 0.086 0.000 1.459 588 M HN 0.865 nan 8.290 nan 0.000 0.461 589 T N 1.345 115.964 114.554 0.110 0.000 2.887 589 T HA 0.888 5.240 4.350 0.003 0.000 0.292 589 T C -1.091 173.704 174.700 0.158 0.000 1.087 589 T CA -1.005 61.178 62.100 0.139 0.000 1.009 589 T CB 1.664 70.589 68.868 0.095 0.000 1.203 589 T HN 0.764 nan 8.240 nan 0.000 0.518 590 R N -0.240 120.390 120.500 0.217 0.000 2.515 590 R HA 0.634 4.976 4.340 0.003 0.000 0.278 590 R C -0.624 175.857 176.300 0.302 0.000 1.107 590 R CA -0.376 55.852 56.100 0.214 0.000 0.945 590 R CB 1.518 31.927 30.300 0.182 0.000 1.219 590 R HN 1.160 nan 8.270 nan 0.000 0.434 591 G N 5.534 114.496 108.800 0.271 0.000 4.106 591 G HA2 0.355 4.317 3.960 0.003 0.000 0.344 591 G HA3 0.355 4.317 3.960 0.003 0.000 0.344 591 G C -2.483 172.622 174.900 0.342 0.000 1.477 591 G CA -1.235 44.084 45.100 0.365 0.000 1.068 591 G HN 0.467 nan 8.290 nan 0.000 0.488 592 P HA 0.192 nan 4.420 nan 0.000 0.272 592 P C -0.270 177.099 177.300 0.114 0.000 1.240 592 P CA -0.208 63.007 63.100 0.190 0.000 0.791 592 P CB 2.291 34.096 31.700 0.174 0.000 0.978 593 V N 2.694 122.604 119.914 -0.008 0.000 2.487 593 V HA 0.473 4.595 4.120 0.003 0.000 0.298 593 V C -0.279 175.693 176.094 -0.204 0.000 1.028 593 V CA -0.716 61.417 62.300 -0.277 0.000 0.860 593 V CB 1.407 33.018 31.823 -0.353 0.000 0.991 593 V HN 0.462 nan 8.190 nan 0.000 0.427 594 V N 4.866 124.633 119.914 -0.246 0.000 3.046 594 V HA 0.802 4.924 4.120 0.003 0.000 0.316 594 V C -0.609 175.379 176.094 -0.177 0.000 1.104 594 V CA -1.050 61.164 62.300 -0.144 0.000 1.006 594 V CB 2.161 33.943 31.823 -0.069 0.000 1.058 594 V HN 0.947 nan 8.190 nan 0.000 0.440 595 R N 1.976 122.413 120.500 -0.106 0.000 2.744 595 R HA 0.813 5.155 4.340 0.003 0.000 0.279 595 R C -1.666 174.600 176.300 -0.057 0.000 0.977 595 R CA -0.718 55.326 56.100 -0.093 0.000 0.906 595 R CB 2.128 32.387 30.300 -0.068 0.000 1.197 595 R HN 0.639 nan 8.270 nan 0.000 0.463 596 L N 1.932 123.119 121.223 -0.059 0.000 2.286 596 L HA 0.469 4.811 4.340 0.003 0.000 0.265 596 L C -1.734 175.123 176.870 -0.022 0.000 1.012 596 L CA -2.064 52.752 54.840 -0.040 0.000 0.818 596 L CB 1.867 43.885 42.059 -0.068 0.000 1.337 596 L HN 0.390 nan 8.230 nan 0.000 0.438 597 P HA -0.043 nan 4.420 nan 0.000 0.217 597 P C -0.450 176.848 177.300 -0.004 0.000 1.150 597 P CA 1.207 64.306 63.100 -0.001 0.000 0.832 597 P CB 0.303 32.007 31.700 0.007 0.000 0.787 598 R N -2.613 117.883 120.500 -0.007 0.000 2.808 598 R HA 0.536 4.878 4.340 0.003 0.000 0.272 598 R C 0.789 177.081 176.300 -0.014 0.000 0.995 598 R CA -0.591 55.505 56.100 -0.006 0.000 0.917 598 R CB 0.469 30.770 30.300 0.002 0.000 1.217 598 R HN -0.175 nan 8.270 nan 0.000 0.471 599 A N 0.394 123.208 122.820 -0.010 0.000 1.972 599 A HA -0.140 4.182 4.320 0.003 0.000 0.219 599 A C 1.756 179.333 177.584 -0.012 0.000 1.169 599 A CA 1.678 53.707 52.037 -0.013 0.000 0.635 599 A CB -0.661 18.337 19.000 -0.004 0.000 0.810 599 A HN 0.725 nan 8.150 nan 0.000 0.446 600 C N -0.261 119.038 119.300 -0.003 0.000 2.422 600 C HA -0.074 4.388 4.460 0.003 0.000 0.279 600 C C 2.232 177.223 174.990 0.001 0.000 1.305 600 C CA 0.944 59.965 59.018 0.005 0.000 1.757 600 C CB -1.031 26.717 27.740 0.013 0.000 1.962 600 C HN 0.604 nan 8.230 nan 0.000 0.499 601 D N 1.113 121.508 120.400 -0.009 0.000 2.120 601 D HA -0.078 4.564 4.640 0.003 0.000 0.202 601 D C 2.334 178.579 176.300 -0.091 0.000 0.972 601 D CA 1.832 55.819 54.000 -0.022 0.000 0.837 601 D CB -0.690 40.104 40.800 -0.010 0.000 0.989 601 D HN 0.597 nan 8.370 nan 0.000 0.469 602 S N 1.162 116.809 115.700 -0.090 0.000 2.399 602 S HA -0.097 4.375 4.470 0.003 0.000 0.231 602 S C 2.191 176.729 174.600 -0.102 0.000 1.022 602 S CA 1.222 59.348 58.200 -0.124 0.000 0.983 602 S CB -0.362 62.782 63.200 -0.094 0.000 0.803 602 S HN 0.238 nan 8.310 nan 0.000 0.480 603 A N 1.667 124.455 122.820 -0.053 0.000 1.933 603 A HA -0.078 4.244 4.320 0.003 0.000 0.218 603 A C 2.189 179.765 177.584 -0.014 0.000 1.175 603 A CA 1.550 53.574 52.037 -0.022 0.000 0.628 603 A CB -0.805 18.195 19.000 -0.001 0.000 0.814 603 A HN 0.692 nan 8.150 nan 0.000 0.444 604 E N -0.219 119.969 120.200 -0.020 0.000 2.106 604 E HA -0.118 4.234 4.350 0.003 0.000 0.192 604 E C 1.806 178.393 176.600 -0.022 0.000 0.984 604 E CA 1.319 57.739 56.400 0.033 0.000 0.806 604 E CB -0.077 29.675 29.700 0.086 0.000 0.750 604 E HN 0.346 nan 8.360 nan 0.000 0.458 605 V N 1.451 121.193 119.914 -0.286 0.000 2.427 605 V HA -0.229 3.893 4.120 0.003 0.000 0.248 605 V C 2.463 178.506 176.094 -0.085 0.000 1.051 605 V CA 1.922 63.919 62.300 -0.506 0.000 1.048 605 V CB -0.512 30.875 31.823 -0.726 0.000 0.666 605 V HN 0.249 nan 8.190 nan 0.000 0.456 606 K N 0.435 120.806 120.400 -0.048 0.000 2.057 606 K HA -0.172 4.150 4.320 0.003 0.000 0.207 606 K C 2.212 178.857 176.600 0.074 0.000 1.049 606 K CA 1.592 57.892 56.287 0.020 0.000 0.931 606 K CB -0.293 32.212 32.500 0.007 0.000 0.714 606 K HN 0.426 nan 8.250 nan 0.000 0.440 607 A N 0.372 123.243 122.820 0.085 0.000 1.898 607 A HA -0.187 4.135 4.320 0.003 0.000 0.216 607 A C 1.908 179.585 177.584 0.154 0.000 1.181 607 A CA 1.327 53.422 52.037 0.098 0.000 0.620 607 A CB -1.003 18.054 19.000 0.096 0.000 0.819 607 A HN 0.710 nan 8.150 nan 0.000 0.442 608 W N 0.562 121.884 121.300 0.036 0.000 2.358 608 W HA -0.129 4.533 4.660 0.003 0.000 0.303 608 W C 1.600 178.145 176.519 0.044 0.000 1.208 608 W CA 1.786 59.179 57.345 0.079 0.000 1.274 608 W CB -0.193 29.398 29.460 0.220 0.000 1.138 608 W HN 0.231 nan 8.180 nan 0.000 0.515 609 L N 0.451 121.898 121.223 0.373 0.000 2.362 609 L HA -0.124 4.218 4.340 0.003 0.000 0.219 609 L C 1.712 178.603 176.870 0.036 0.000 1.134 609 L CA 1.197 56.165 54.840 0.214 0.000 0.807 609 L CB -0.538 41.661 42.059 0.234 0.000 0.927 609 L HN 0.058 nan 8.230 nan 0.000 0.447 610 E N -0.831 119.370 120.200 0.001 0.000 2.474 610 E HA 0.005 4.357 4.350 0.003 0.000 0.195 610 E C 0.756 177.298 176.600 -0.097 0.000 1.039 610 E CA 0.017 56.389 56.400 -0.047 0.000 0.881 610 E CB 0.325 30.009 29.700 -0.027 0.000 0.970 610 E HN 0.434 nan 8.360 nan 0.000 0.486 611 T N -1.524 112.941 114.554 -0.148 0.000 2.849 611 T HA 0.095 4.447 4.350 0.003 0.000 0.284 611 T C 1.493 176.093 174.700 -0.168 0.000 1.004 611 T CA -0.177 61.819 62.100 -0.174 0.000 1.021 611 T CB 1.718 70.434 68.868 -0.252 0.000 1.013 611 T HN -0.015 nan 8.240 nan 0.000 0.527 612 S N 0.547 116.171 115.700 -0.127 0.000 2.406 612 S HA -0.108 4.364 4.470 0.003 0.000 0.228 612 S C 1.496 176.051 174.600 -0.076 0.000 1.020 612 S CA 0.719 58.878 58.200 -0.069 0.000 0.965 612 S CB -0.604 62.563 63.200 -0.055 0.000 0.798 612 S HN 0.808 nan 8.310 nan 0.000 0.488 613 E N 2.105 122.201 120.200 -0.172 0.000 2.047 613 E HA 0.126 4.478 4.350 0.003 0.000 0.191 613 E C 2.339 178.697 176.600 -0.402 0.000 0.987 613 E CA 1.072 57.344 56.400 -0.213 0.000 0.799 613 E CB -1.149 28.433 29.700 -0.198 0.000 0.752 613 E HN 0.590 nan 8.360 nan 0.000 0.449 614 G N 0.424 108.749 108.800 -0.791 0.000 2.418 614 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 614 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 614 G C 1.453 175.978 174.900 -0.625 0.000 1.158 614 G CA 0.681 44.871 45.100 -1.517 0.000 0.771 614 G HN 0.253 nan 8.290 nan 0.000 0.545 615 F N 2.444 122.147 119.950 -0.410 0.000 2.102 615 F HA 0.062 4.592 4.527 0.004 0.000 0.298 615 F C 2.787 178.530 175.800 -0.094 0.000 1.105 615 F CA 1.372 59.262 58.000 -0.183 0.000 1.239 615 F CB -0.320 38.589 39.000 -0.152 0.000 0.991 615 F HN 0.227 nan 8.300 nan 0.000 0.474 616 A N -0.009 122.751 122.820 -0.101 0.000 1.908 616 A HA -0.195 4.127 4.320 0.003 0.000 0.218 616 A C 2.383 179.892 177.584 -0.125 0.000 1.181 616 A CA 2.078 54.045 52.037 -0.117 0.000 0.627 616 A CB -1.652 17.344 19.000 -0.008 0.000 0.818 616 A HN 0.461 nan 8.150 nan 0.000 0.445 617 V N 0.112 119.979 119.914 -0.078 0.000 2.343 617 V HA -0.180 3.942 4.120 0.003 0.000 0.247 617 V C 2.113 178.243 176.094 0.060 0.000 1.051 617 V CA 2.112 64.435 62.300 0.039 0.000 1.036 617 V CB -0.526 31.382 31.823 0.141 0.000 0.654 617 V HN 0.465 nan 8.190 nan 0.000 0.451 618 I N 0.590 121.169 120.570 0.015 0.000 2.202 618 I HA -0.192 3.980 4.170 0.003 0.000 0.242 618 I C 2.511 178.625 176.117 -0.005 0.000 1.091 618 I CA 2.293 63.642 61.300 0.081 0.000 1.368 618 I CB -1.480 36.586 38.000 0.110 0.000 1.058 618 I HN 0.449 nan 8.210 nan 0.000 0.410 619 K N 1.132 121.348 120.400 -0.306 0.000 2.063 619 K HA -0.247 4.075 4.320 0.003 0.000 0.208 619 K C 2.108 178.705 176.600 -0.004 0.000 1.048 619 K CA 1.752 57.879 56.287 -0.267 0.000 0.928 619 K CB -0.071 32.106 32.500 -0.537 0.000 0.713 619 K HN 0.295 nan 8.250 nan 0.000 0.442 620 E N -0.101 120.092 120.200 -0.012 0.000 2.038 620 E HA -0.236 4.116 4.350 0.003 0.000 0.195 620 E C 1.800 178.448 176.600 0.080 0.000 1.000 620 E CA 1.392 57.817 56.400 0.041 0.000 0.803 620 E CB -0.219 29.506 29.700 0.042 0.000 0.750 620 E HN 0.446 nan 8.360 nan 0.000 0.448 621 A N 0.192 123.077 122.820 0.107 0.000 1.930 621 A HA -0.149 4.173 4.320 0.003 0.000 0.217 621 A C 1.995 179.642 177.584 0.105 0.000 1.175 621 A CA 1.181 53.282 52.037 0.106 0.000 0.627 621 A CB -0.796 18.284 19.000 0.134 0.000 0.815 621 A HN 0.511 nan 8.150 nan 0.000 0.443 622 F N 1.221 121.180 119.950 0.014 0.000 2.084 622 F HA -0.162 4.368 4.527 0.004 0.000 0.296 622 F C 1.639 177.440 175.800 0.002 0.000 1.111 622 F CA 2.121 60.124 58.000 0.004 0.000 1.224 622 F CB -0.121 38.907 39.000 0.047 0.000 0.991 622 F HN 0.240 nan 8.300 nan 0.000 0.471 623 D N -0.330 120.229 120.400 0.263 0.000 2.263 623 D HA -0.145 4.497 4.640 0.003 0.000 0.208 623 D C 2.390 178.703 176.300 0.022 0.000 0.971 623 D CA 1.344 55.437 54.000 0.155 0.000 0.867 623 D CB -0.574 40.315 40.800 0.148 0.000 0.929 623 D HN 0.364 nan 8.370 nan 0.000 0.492 624 S N -0.462 115.239 115.700 0.002 0.000 2.555 624 S HA -0.110 4.362 4.470 0.003 0.000 0.230 624 S C 1.842 176.406 174.600 -0.060 0.000 0.978 624 S CA 1.256 59.442 58.200 -0.023 0.000 0.934 624 S CB -0.619 62.577 63.200 -0.007 0.000 0.766 624 S HN 0.355 nan 8.310 nan 0.000 0.533 625 T N -2.133 112.355 114.554 -0.110 0.000 3.067 625 T HA 0.307 4.659 4.350 0.003 0.000 0.257 625 T C 0.602 175.240 174.700 -0.104 0.000 1.105 625 T CA 0.394 62.417 62.100 -0.128 0.000 1.104 625 T CB -0.062 68.680 68.868 -0.209 0.000 0.925 625 T HN 0.345 nan 8.240 nan 0.000 0.498 626 S N -1.045 114.600 115.700 -0.092 0.000 2.565 626 S HA 0.483 4.955 4.470 0.003 0.000 0.269 626 S C 0.332 174.872 174.600 -0.100 0.000 1.153 626 S CA -0.936 57.223 58.200 -0.068 0.000 0.835 626 S CB 1.582 64.772 63.200 -0.017 0.000 1.122 626 S HN 0.240 nan 8.310 nan 0.000 0.462 627 R N 0.814 121.184 120.500 -0.216 0.000 2.090 627 R HA 0.071 4.413 4.340 0.003 0.000 0.228 627 R C 0.941 176.975 176.300 -0.444 0.000 1.110 627 R CA 1.643 57.491 56.100 -0.420 0.000 0.973 627 R CB -0.248 29.616 30.300 -0.728 0.000 0.869 627 R HN 0.655 nan 8.270 nan 0.000 0.440 628 F N 0.436 120.401 119.950 0.025 0.000 2.754 628 F HA 0.283 4.812 4.527 0.003 0.000 0.297 628 F C 1.044 176.889 175.800 0.075 0.000 1.122 628 F CA -0.517 57.509 58.000 0.042 0.000 1.400 628 F CB 0.257 39.276 39.000 0.032 0.000 1.117 628 F HN -0.106 nan 8.300 nan 0.000 0.587 629 A N 1.898 124.840 122.820 0.203 0.000 2.475 629 A HA 0.374 4.696 4.320 0.003 0.000 0.293 629 A C 0.124 177.885 177.584 0.296 0.000 1.252 629 A CA -0.208 51.975 52.037 0.245 0.000 0.920 629 A CB -0.275 18.774 19.000 0.081 0.000 1.125 629 A HN 0.086 nan 8.150 nan 0.000 0.528 630 R N 2.984 123.663 120.500 0.298 0.000 2.415 630 R HA 0.212 4.554 4.340 0.003 0.000 0.292 630 R C -1.007 175.395 176.300 0.169 0.000 1.295 630 R CA -0.955 55.278 56.100 0.221 0.000 1.137 630 R CB 0.734 31.127 30.300 0.154 0.000 1.135 630 R HN 0.654 nan 8.270 nan 0.000 0.560 631 L N 3.143 124.423 121.223 0.095 0.000 2.628 631 L HA -0.099 4.243 4.340 0.003 0.000 0.274 631 L C 1.203 178.119 176.870 0.077 0.000 1.209 631 L CA 1.159 55.915 54.840 -0.141 0.000 0.930 631 L CB 0.507 42.334 42.059 -0.386 0.000 1.183 631 L HN 0.533 nan 8.230 nan 0.000 0.492 632 Q N 4.411 124.258 119.800 0.078 0.000 2.200 632 Q HA 0.103 4.445 4.340 0.003 0.000 0.197 632 Q C -0.208 175.863 176.000 0.118 0.000 0.953 632 Q CA 1.023 56.891 55.803 0.108 0.000 0.851 632 Q CB 0.252 29.020 28.738 0.050 0.000 0.938 632 Q HN 0.747 nan 8.270 nan 0.000 0.488 633 K N -1.151 119.308 120.400 0.099 0.000 2.672 633 K HA 0.541 4.863 4.320 0.003 0.000 0.295 633 K C -1.839 174.787 176.600 0.043 0.000 1.042 633 K CA -0.868 55.431 56.287 0.019 0.000 0.869 633 K CB 1.003 33.451 32.500 -0.085 0.000 1.541 633 K HN -0.168 nan 8.250 nan 0.000 0.396 634 L N 1.404 122.622 121.223 -0.008 0.000 2.409 634 L HA 0.401 4.743 4.340 0.003 0.000 0.272 634 L C -1.346 175.548 176.870 0.039 0.000 0.980 634 L CA -0.217 54.600 54.840 -0.038 0.000 0.826 634 L CB 1.575 43.609 42.059 -0.042 0.000 1.268 634 L HN 0.816 nan 8.230 nan 0.000 0.407 635 H N 1.968 121.019 119.070 -0.032 0.000 2.587 635 H HA 0.633 5.191 4.556 0.003 0.000 0.325 635 H C -0.775 174.632 175.328 0.131 0.000 1.012 635 H CA -0.501 55.571 56.048 0.040 0.000 1.213 635 H CB 1.144 30.935 29.762 0.049 0.000 1.431 635 H HN 0.692 nan 8.280 nan 0.000 0.492 636 T N 1.792 116.551 114.554 0.341 0.000 2.925 636 T HA 0.455 4.807 4.350 0.003 0.000 0.285 636 T C -0.281 174.483 174.700 0.107 0.000 1.021 636 T CA -0.983 61.202 62.100 0.143 0.000 1.042 636 T CB 1.869 70.783 68.868 0.077 0.000 1.037 636 T HN 0.431 nan 8.240 nan 0.000 0.481 637 S N 1.427 117.091 115.700 -0.060 0.000 2.548 637 S HA 0.622 5.094 4.470 0.003 0.000 0.276 637 S C -1.106 173.473 174.600 -0.036 0.000 1.129 637 S CA -0.921 57.226 58.200 -0.088 0.000 0.931 637 S CB 0.699 63.717 63.200 -0.305 0.000 1.068 637 S HN 0.751 nan 8.310 nan 0.000 0.480 638 I N 3.241 123.815 120.570 0.006 0.000 2.460 638 I HA 0.663 4.835 4.170 0.003 0.000 0.298 638 I C 0.044 176.190 176.117 0.048 0.000 0.989 638 I CA -0.726 60.590 61.300 0.027 0.000 1.173 638 I CB 1.856 39.861 38.000 0.008 0.000 1.338 638 I HN 0.808 nan 8.210 nan 0.000 0.456 639 A N 4.947 127.818 122.820 0.085 0.000 2.815 639 A HA 0.654 4.976 4.320 0.003 0.000 0.318 639 A C 0.331 177.946 177.584 0.051 0.000 1.186 639 A CA 0.130 52.216 52.037 0.081 0.000 0.754 639 A CB 0.377 19.471 19.000 0.157 0.000 1.151 639 A HN 1.077 nan 8.150 nan 0.000 0.452 640 G N 2.844 111.659 108.800 0.025 0.000 2.561 640 G HA2 -0.385 3.577 3.960 0.003 0.000 0.289 640 G HA3 -0.385 3.577 3.960 0.003 0.000 0.289 640 G C 1.097 175.994 174.900 -0.005 0.000 1.169 640 G CA 0.903 46.009 45.100 0.011 0.000 0.980 640 G HN 1.615 nan 8.290 nan 0.000 0.550 641 R N 1.260 121.752 120.500 -0.013 0.000 2.313 641 R HA 0.182 4.524 4.340 0.003 0.000 0.199 641 R C 0.255 176.516 176.300 -0.064 0.000 0.958 641 R CA 0.574 56.654 56.100 -0.033 0.000 1.047 641 R CB -0.227 30.058 30.300 -0.026 0.000 0.955 641 R HN 0.368 nan 8.270 nan 0.000 0.481 642 N N 1.263 119.923 118.700 -0.067 0.000 2.524 642 N HA 0.248 4.990 4.740 0.003 0.000 0.283 642 N C -1.343 174.044 175.510 -0.205 0.000 1.142 642 N CA -0.499 52.451 53.050 -0.167 0.000 0.984 642 N CB 1.546 39.941 38.487 -0.153 0.000 1.155 642 N HN 0.082 nan 8.380 nan 0.000 0.467 643 L N 2.402 123.411 121.223 -0.356 0.000 2.439 643 L HA 0.438 4.780 4.340 0.003 0.000 0.270 643 L C -1.843 174.756 176.870 -0.451 0.000 0.972 643 L CA -0.646 54.029 54.840 -0.275 0.000 0.836 643 L CB 0.767 42.724 42.059 -0.171 0.000 1.255 643 L HN 0.424 nan 8.230 nan 0.000 0.404 644 Y N 5.670 125.829 120.300 -0.235 0.000 2.328 644 Y HA 0.635 5.188 4.550 0.005 0.000 0.337 644 Y C -0.085 175.707 175.900 -0.180 0.000 1.008 644 Y CA -0.500 57.420 58.100 -0.300 0.000 1.129 644 Y CB 1.400 39.384 38.460 -0.793 0.000 1.185 644 Y HN 0.389 nan 8.280 nan 0.000 0.476 645 I N 4.170 124.820 120.570 0.134 0.000 2.382 645 I HA 0.388 4.560 4.170 0.003 0.000 0.286 645 I C -0.242 176.021 176.117 0.243 0.000 1.002 645 I CA -0.787 60.584 61.300 0.118 0.000 1.135 645 I CB 1.551 39.568 38.000 0.029 0.000 1.288 645 I HN 0.467 nan 8.210 nan 0.000 0.448 646 R N 6.220 126.849 120.500 0.215 0.000 2.205 646 R HA 0.413 4.755 4.340 0.003 0.000 0.342 646 R C -1.300 175.038 176.300 0.063 0.000 1.058 646 R CA -0.491 55.730 56.100 0.201 0.000 0.904 646 R CB 0.432 30.783 30.300 0.085 0.000 1.089 646 R HN 0.341 nan 8.270 nan 0.000 0.471 647 F N 2.545 122.559 119.950 0.107 0.000 2.410 647 F HA 0.211 4.740 4.527 0.004 0.000 0.348 647 F C 0.619 176.421 175.800 0.004 0.000 1.106 647 F CA 0.084 58.095 58.000 0.020 0.000 1.163 647 F CB 1.405 40.426 39.000 0.036 0.000 1.129 647 F HN 0.380 nan 8.300 nan 0.000 0.516 648 Q N 2.686 122.541 119.800 0.092 0.000 2.321 648 Q HA 0.607 4.949 4.340 0.003 0.000 0.270 648 Q C -1.200 174.822 176.000 0.037 0.000 1.032 648 Q CA -0.504 55.345 55.803 0.077 0.000 0.784 648 Q CB 1.930 30.699 28.738 0.052 0.000 1.264 648 Q HN 0.704 nan 8.270 nan 0.000 0.448 649 S N 2.941 118.701 115.700 0.099 0.000 2.550 649 S HA 0.563 5.035 4.470 0.003 0.000 0.270 649 S C -1.156 173.534 174.600 0.150 0.000 1.145 649 S CA -0.754 57.525 58.200 0.132 0.000 0.852 649 S CB 1.351 64.704 63.200 0.256 0.000 1.119 649 S HN 0.741 nan 8.310 nan 0.000 0.465 650 R N 0.939 121.525 120.500 0.144 0.000 2.649 650 R HA 0.484 4.826 4.340 0.003 0.000 0.270 650 R C 0.220 176.611 176.300 0.151 0.000 1.105 650 R CA 0.350 56.523 56.100 0.122 0.000 1.193 650 R CB 0.673 31.040 30.300 0.113 0.000 1.120 650 R HN 0.786 nan 8.270 nan 0.000 0.561 651 S N -0.958 114.802 115.700 0.101 0.000 2.924 651 S HA 0.250 4.722 4.470 0.003 0.000 0.244 651 S C 0.612 175.171 174.600 -0.069 0.000 0.842 651 S CA -0.268 57.983 58.200 0.085 0.000 1.086 651 S CB 0.572 63.810 63.200 0.063 0.000 1.295 651 S HN 1.097 nan 8.310 nan 0.000 0.500 652 G N 2.989 111.735 108.800 -0.089 0.000 2.611 652 G HA2 -0.321 3.642 3.960 0.003 0.000 0.301 652 G HA3 -0.321 3.642 3.960 0.003 0.000 0.301 652 G C 0.075 174.824 174.900 -0.252 0.000 1.233 652 G CA 0.737 45.628 45.100 -0.349 0.000 0.993 652 G HN 0.481 nan 8.290 nan 0.000 0.553 653 D N 1.986 122.189 120.400 -0.327 0.000 2.339 653 D HA 0.406 5.048 4.640 0.003 0.000 0.217 653 D C 1.276 177.478 176.300 -0.164 0.000 1.050 653 D CA 0.810 54.692 54.000 -0.196 0.000 0.856 653 D CB 0.198 40.891 40.800 -0.178 0.000 0.922 653 D HN 0.736 nan 8.370 nan 0.000 0.518 654 A N 1.091 123.803 122.820 -0.179 0.000 2.302 654 A HA 0.213 4.535 4.320 0.003 0.000 0.285 654 A C 1.302 178.842 177.584 -0.073 0.000 1.105 654 A CA -0.427 51.540 52.037 -0.116 0.000 0.816 654 A CB 1.145 20.085 19.000 -0.101 0.000 1.067 654 A HN -0.001 nan 8.150 nan 0.000 0.489 655 M N 1.590 121.153 119.600 -0.061 0.000 2.149 655 M HA -0.058 4.424 4.480 0.003 0.000 0.261 655 M C 1.351 177.647 176.300 -0.006 0.000 1.064 655 M CA 2.664 57.940 55.300 -0.040 0.000 1.102 655 M CB -0.824 31.747 32.600 -0.048 0.000 1.369 655 M HN 1.703 nan 8.290 nan 0.000 0.408 656 G N -0.836 107.962 108.800 -0.003 0.000 2.176 656 G HA2 -0.252 3.710 3.960 0.003 0.000 0.232 656 G HA3 -0.252 3.710 3.960 0.003 0.000 0.232 656 G C 0.885 175.810 174.900 0.042 0.000 0.986 656 G CA 0.604 45.721 45.100 0.028 0.000 0.643 656 G HN 0.398 nan 8.290 nan 0.000 0.522 657 M N 0.492 120.110 119.600 0.031 0.000 2.082 657 M HA -0.104 4.378 4.480 0.003 0.000 0.258 657 M C 2.427 178.742 176.300 0.024 0.000 1.071 657 M CA 2.188 57.509 55.300 0.036 0.000 1.103 657 M CB -1.083 31.535 32.600 0.028 0.000 1.307 657 M HN 0.333 nan 8.290 nan 0.000 0.409 658 N N 0.205 118.910 118.700 0.009 0.000 2.104 658 N HA -0.161 4.581 4.740 0.003 0.000 0.190 658 N C 1.708 177.207 175.510 -0.018 0.000 1.024 658 N CA 1.284 54.331 53.050 -0.005 0.000 0.853 658 N CB -0.451 38.032 38.487 -0.006 0.000 1.008 658 N HN 0.405 nan 8.380 nan 0.000 0.424 659 M N 0.128 119.726 119.600 -0.005 0.000 2.067 659 M HA -0.120 4.363 4.480 0.003 0.000 0.260 659 M C 1.640 177.905 176.300 -0.058 0.000 1.069 659 M CA 1.434 56.724 55.300 -0.018 0.000 1.117 659 M CB -0.043 32.578 32.600 0.035 0.000 1.334 659 M HN -0.042 nan 8.290 nan 0.000 0.407 660 I N 0.160 120.749 120.570 0.031 0.000 2.361 660 I HA -0.233 3.939 4.170 0.003 0.000 0.251 660 I C 2.369 178.489 176.117 0.004 0.000 1.133 660 I CA 1.156 62.524 61.300 0.114 0.000 1.413 660 I CB -0.359 37.782 38.000 0.236 0.000 1.073 660 I HN 0.269 nan 8.210 nan 0.000 0.424 661 S N 0.015 115.701 115.700 -0.022 0.000 2.355 661 S HA -0.166 4.306 4.470 0.003 0.000 0.222 661 S C 2.011 176.535 174.600 -0.127 0.000 1.031 661 S CA 1.113 59.282 58.200 -0.050 0.000 0.993 661 S CB -0.172 63.015 63.200 -0.023 0.000 0.859 661 S HN 0.378 nan 8.310 nan 0.000 0.453 662 K N 0.642 120.952 120.400 -0.149 0.000 2.032 662 K HA -0.086 4.236 4.320 0.003 0.000 0.209 662 K C 2.393 178.807 176.600 -0.309 0.000 1.048 662 K CA 1.266 57.444 56.287 -0.182 0.000 0.927 662 K CB -0.659 31.750 32.500 -0.153 0.000 0.712 662 K HN 0.429 nan 8.250 nan 0.000 0.441 663 G N 0.564 109.038 108.800 -0.544 0.000 2.440 663 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 663 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 663 G C 1.487 175.978 174.900 -0.680 0.000 1.154 663 G CA 1.411 45.863 45.100 -1.079 0.000 0.767 663 G HN 0.244 nan 8.290 nan 0.000 0.552 664 T N 0.792 115.101 114.554 -0.409 0.000 2.746 664 T HA -0.073 4.279 4.350 0.003 0.000 0.267 664 T C 2.188 176.704 174.700 -0.306 0.000 1.039 664 T CA 1.575 63.396 62.100 -0.466 0.000 1.142 664 T CB -0.177 68.465 68.868 -0.376 0.000 0.866 664 T HN 0.474 nan 8.240 nan 0.000 0.444 665 E N 0.638 120.720 120.200 -0.196 0.000 2.077 665 E HA -0.118 4.234 4.350 0.003 0.000 0.193 665 E C 2.274 178.825 176.600 -0.081 0.000 0.989 665 E CA 0.951 57.283 56.400 -0.114 0.000 0.800 665 E CB -0.058 29.587 29.700 -0.093 0.000 0.746 665 E HN 0.367 nan 8.360 nan 0.000 0.452 666 K N 0.385 120.724 120.400 -0.102 0.000 2.097 666 K HA -0.076 4.247 4.320 0.003 0.000 0.205 666 K C 2.063 178.677 176.600 0.024 0.000 1.050 666 K CA 0.945 57.205 56.287 -0.046 0.000 0.938 666 K CB -0.019 32.437 32.500 -0.073 0.000 0.718 666 K HN 0.076 nan 8.250 nan 0.000 0.442 667 A N 1.114 123.954 122.820 0.033 0.000 1.902 667 A HA -0.118 4.204 4.320 0.003 0.000 0.217 667 A C 2.028 179.728 177.584 0.192 0.000 1.181 667 A CA 1.195 53.336 52.037 0.172 0.000 0.623 667 A CB -0.578 18.591 19.000 0.281 0.000 0.818 667 A HN 0.288 nan 8.150 nan 0.000 0.443 668 L N -0.678 120.611 121.223 0.109 0.000 2.141 668 L HA -0.129 4.214 4.340 0.003 0.000 0.209 668 L C 2.878 179.827 176.870 0.132 0.000 1.094 668 L CA 1.330 56.254 54.840 0.140 0.000 0.763 668 L CB -0.395 41.707 42.059 0.072 0.000 0.908 668 L HN 0.517 nan 8.230 nan 0.000 0.437 669 S N 0.274 116.026 115.700 0.088 0.000 2.355 669 S HA -0.218 4.254 4.470 0.003 0.000 0.222 669 S C 2.060 176.756 174.600 0.160 0.000 1.031 669 S CA 1.626 59.880 58.200 0.091 0.000 0.993 669 S CB -0.001 63.225 63.200 0.043 0.000 0.859 669 S HN 0.238 nan 8.310 nan 0.000 0.453 670 K N 1.063 121.562 120.400 0.165 0.000 2.057 670 K HA 0.006 4.328 4.320 0.003 0.000 0.207 670 K C 1.961 178.724 176.600 0.272 0.000 1.049 670 K CA 1.396 57.810 56.287 0.212 0.000 0.931 670 K CB -0.914 31.720 32.500 0.223 0.000 0.714 670 K HN 0.382 nan 8.250 nan 0.000 0.440 671 L N 0.757 122.133 121.223 0.255 0.000 2.083 671 L HA -0.146 4.197 4.340 0.003 0.000 0.209 671 L C 2.258 179.276 176.870 0.245 0.000 1.083 671 L CA 1.959 56.934 54.840 0.225 0.000 0.752 671 L CB -0.750 41.441 42.059 0.221 0.000 0.899 671 L HN 0.492 nan 8.230 nan 0.000 0.433 672 H N -0.536 118.610 119.070 0.128 0.000 2.521 672 H HA -0.102 4.456 4.556 0.003 0.000 0.286 672 H C 1.621 176.977 175.328 0.046 0.000 1.034 672 H CA 1.401 57.504 56.048 0.092 0.000 1.278 672 H CB 0.447 30.244 29.762 0.058 0.000 1.386 672 H HN 0.572 nan 8.280 nan 0.000 0.567 673 E N -0.607 119.619 120.200 0.043 0.000 2.216 673 E HA -0.118 4.234 4.350 0.003 0.000 0.192 673 E C 1.250 177.680 176.600 -0.283 0.000 0.988 673 E CA 0.540 56.873 56.400 -0.112 0.000 0.834 673 E CB 0.154 29.814 29.700 -0.067 0.000 0.772 673 E HN 0.532 nan 8.360 nan 0.000 0.479 674 Y N -1.083 119.026 120.300 -0.319 0.000 2.448 674 Y HA 0.075 4.627 4.550 0.004 0.000 0.289 674 Y C 0.413 175.723 175.900 -0.983 0.000 1.114 674 Y CA 0.482 58.188 58.100 -0.657 0.000 1.235 674 Y CB 0.585 38.493 38.460 -0.920 0.000 1.045 674 Y HN -0.109 nan 8.280 nan 0.000 0.554 675 F N 1.057 120.899 119.950 -0.179 0.000 2.550 675 F HA 0.340 4.869 4.527 0.004 0.000 0.348 675 F C -1.838 173.786 175.800 -0.294 0.000 1.219 675 F CA -2.489 55.391 58.000 -0.200 0.000 1.203 675 F CB 1.004 39.898 39.000 -0.176 0.000 1.436 675 F HN -0.160 nan 8.300 nan 0.000 0.541 676 P HA -0.191 nan 4.420 nan 0.000 0.219 676 P C 0.797 177.970 177.300 -0.212 0.000 1.146 676 P CA 1.498 64.313 63.100 -0.476 0.000 0.808 676 P CB 0.397 31.926 31.700 -0.284 0.000 0.779 677 E N -0.946 119.227 120.200 -0.045 0.000 2.482 677 E HA 0.036 4.388 4.350 0.003 0.000 0.196 677 E C 1.124 177.770 176.600 0.076 0.000 1.047 677 E CA -0.228 56.190 56.400 0.030 0.000 0.869 677 E CB -0.200 29.520 29.700 0.032 0.000 0.836 677 E HN 0.295 nan 8.360 nan 0.000 0.520 678 M N 2.002 121.671 119.600 0.114 0.000 2.217 678 M HA -0.013 4.469 4.480 0.003 0.000 0.352 678 M C -0.295 176.114 176.300 0.182 0.000 1.376 678 M CA 0.310 55.691 55.300 0.135 0.000 1.107 678 M CB 0.628 33.316 32.600 0.147 0.000 1.723 678 M HN -0.166 nan 8.290 nan 0.000 0.461 679 Q N 5.745 125.588 119.800 0.073 0.000 2.290 679 Q HA 0.402 4.744 4.340 0.003 0.000 0.259 679 Q C -1.402 174.597 176.000 -0.003 0.000 0.941 679 Q CA -0.533 55.290 55.803 0.033 0.000 0.912 679 Q CB 1.061 29.806 28.738 0.011 0.000 1.244 679 Q HN 0.833 nan 8.270 nan 0.000 0.441 680 I N 5.898 126.454 120.570 -0.025 0.000 2.294 680 I HA -0.041 4.131 4.170 0.003 0.000 0.295 680 I C 0.854 176.951 176.117 -0.032 0.000 1.098 680 I CA -0.226 61.056 61.300 -0.030 0.000 1.277 680 I CB 0.727 38.700 38.000 -0.044 0.000 1.434 680 I HN 0.734 nan 8.210 nan 0.000 0.498 681 L N 6.984 128.185 121.223 -0.037 0.000 2.072 681 L HA 0.227 4.569 4.340 0.003 0.000 0.205 681 L C 0.813 177.675 176.870 -0.013 0.000 1.079 681 L CA 1.220 56.042 54.840 -0.030 0.000 0.752 681 L CB -0.048 41.984 42.059 -0.046 0.000 0.906 681 L HN 0.694 nan 8.230 nan 0.000 0.436 682 A N -2.544 120.272 122.820 -0.006 0.000 2.547 682 A HA 0.385 4.707 4.320 0.003 0.000 0.298 682 A C 0.302 177.903 177.584 0.029 0.000 1.062 682 A CA 0.099 52.145 52.037 0.015 0.000 0.748 682 A CB 0.355 19.374 19.000 0.032 0.000 1.288 682 A HN -0.140 nan 8.150 nan 0.000 0.396 683 V N 1.527 121.457 119.914 0.026 0.000 2.688 683 V HA 0.007 4.130 4.120 0.003 0.000 0.256 683 V C 0.972 177.109 176.094 0.071 0.000 1.084 683 V CA 2.730 65.050 62.300 0.033 0.000 1.103 683 V CB 0.116 31.944 31.823 0.008 0.000 0.688 683 V HN 1.250 nan 8.190 nan 0.000 0.480 684 S N -0.716 115.031 115.700 0.079 0.000 2.707 684 S HA 0.623 5.095 4.470 0.003 0.000 0.312 684 S C 0.461 175.140 174.600 0.132 0.000 1.116 684 S CA -0.028 58.239 58.200 0.113 0.000 1.078 684 S CB 1.287 64.542 63.200 0.092 0.000 0.997 684 S HN 0.452 nan 8.310 nan 0.000 0.477 685 G N 3.018 111.936 108.800 0.197 0.000 3.523 685 G HA2 0.206 4.168 3.960 0.003 0.000 0.270 685 G HA3 0.206 4.168 3.960 0.003 0.000 0.270 685 G C 0.411 175.479 174.900 0.280 0.000 1.134 685 G CA -0.555 44.701 45.100 0.261 0.000 0.825 685 G HN 0.813 nan 8.290 nan 0.000 0.534 686 N N -1.593 117.227 118.700 0.201 0.000 2.800 686 N HA -0.231 4.511 4.740 0.003 0.000 0.250 686 N C 0.316 175.937 175.510 0.186 0.000 1.078 686 N CA 0.777 53.918 53.050 0.152 0.000 0.804 686 N CB -1.591 36.959 38.487 0.104 0.000 1.135 686 N HN 0.517 nan 8.380 nan 0.000 0.565 687 Y N -0.322 120.025 120.300 0.079 0.000 2.468 687 Y HA 0.252 4.803 4.550 0.003 0.000 0.268 687 Y C 1.688 177.621 175.900 0.056 0.000 1.177 687 Y CA -0.105 58.015 58.100 0.034 0.000 1.265 687 Y CB -0.032 38.477 38.460 0.083 0.000 1.103 687 Y HN 0.355 nan 8.280 nan 0.000 0.522 688 C N -0.790 118.565 119.300 0.090 0.000 2.455 688 C HA -0.064 4.398 4.460 0.003 0.000 0.281 688 C C 1.176 176.147 174.990 -0.033 0.000 1.237 688 C CA 1.091 60.136 59.018 0.046 0.000 1.726 688 C CB -1.207 26.586 27.740 0.089 0.000 2.068 688 C HN 0.335 nan 8.230 nan 0.000 0.466 689 T N 0.770 115.313 114.554 -0.019 0.000 2.824 689 T HA 0.398 4.750 4.350 0.003 0.000 0.280 689 T C -1.050 173.673 174.700 0.038 0.000 0.995 689 T CA 0.074 62.186 62.100 0.020 0.000 1.009 689 T CB 1.418 70.292 68.868 0.009 0.000 0.955 689 T HN 0.312 nan 8.240 nan 0.000 0.452 690 D N 1.953 122.384 120.400 0.051 0.000 2.233 690 D HA 0.324 4.966 4.640 0.003 0.000 0.240 690 D C 0.088 176.414 176.300 0.044 0.000 1.074 690 D CA -0.464 53.567 54.000 0.051 0.000 0.838 690 D CB 0.505 41.339 40.800 0.056 0.000 1.124 690 D HN 0.492 nan 8.370 nan 0.000 0.475 691 K N 0.719 121.144 120.400 0.042 0.000 3.209 691 K HA -0.244 4.078 4.320 0.003 0.000 0.289 691 K C -0.593 176.021 176.600 0.024 0.000 1.191 691 K CA 0.848 57.156 56.287 0.034 0.000 0.851 691 K CB -0.926 31.595 32.500 0.035 0.000 1.242 691 K HN 0.321 nan 8.250 nan 0.000 0.480 692 K N 0.084 120.497 120.400 0.022 0.000 2.469 692 K HA 0.358 4.680 4.320 0.003 0.000 0.254 692 K C -2.696 173.909 176.600 0.008 0.000 0.939 692 K CA -2.073 54.222 56.287 0.013 0.000 0.812 692 K CB 1.547 34.057 32.500 0.017 0.000 1.301 692 K HN -0.223 nan 8.250 nan 0.000 0.433 693 P HA 0.241 nan 4.420 nan 0.000 0.268 693 P C -1.361 175.937 177.300 -0.003 0.000 1.204 693 P CA -0.345 62.747 63.100 -0.013 0.000 0.768 693 P CB 1.062 32.739 31.700 -0.037 0.000 0.842 694 A N 2.216 125.043 122.820 0.011 0.000 2.513 694 A HA 0.552 4.874 4.320 0.003 0.000 0.296 694 A C 0.847 178.466 177.584 0.058 0.000 1.052 694 A CA -0.128 51.922 52.037 0.021 0.000 0.714 694 A CB 1.139 20.146 19.000 0.012 0.000 1.279 694 A HN 0.401 nan 8.150 nan 0.000 0.397 695 A N 1.820 124.678 122.820 0.063 0.000 2.019 695 A HA -0.058 4.264 4.320 0.003 0.000 0.219 695 A C 1.759 179.433 177.584 0.150 0.000 1.164 695 A CA 1.811 53.927 52.037 0.133 0.000 0.644 695 A CB -0.572 18.495 19.000 0.112 0.000 0.805 695 A HN 1.257 nan 8.150 nan 0.000 0.449 696 I N -0.197 120.407 120.570 0.057 0.000 2.361 696 I HA -0.264 3.909 4.170 0.003 0.000 0.251 696 I C 1.761 177.891 176.117 0.022 0.000 1.133 696 I CA 1.515 62.814 61.300 -0.002 0.000 1.413 696 I CB -0.141 37.756 38.000 -0.171 0.000 1.073 696 I HN 0.282 nan 8.210 nan 0.000 0.424 697 N N 0.278 119.013 118.700 0.058 0.000 2.216 697 N HA -0.225 4.517 4.740 0.003 0.000 0.183 697 N C 1.452 177.050 175.510 0.148 0.000 1.017 697 N CA 1.277 54.374 53.050 0.079 0.000 0.861 697 N CB -0.547 37.991 38.487 0.086 0.000 0.986 697 N HN 0.616 nan 8.380 nan 0.000 0.428 698 W N 1.470 122.770 121.300 0.000 0.000 2.381 698 W HA -0.010 4.651 4.660 0.002 0.000 0.301 698 W C 1.414 177.941 176.519 0.012 0.000 1.205 698 W CA 0.735 58.090 57.345 0.017 0.000 1.285 698 W CB -0.087 29.394 29.460 0.035 0.000 1.133 698 W HN -0.034 nan 8.180 nan 0.000 0.521 699 I N 0.440 121.030 120.570 0.033 0.000 2.480 699 I HA -0.178 3.994 4.170 0.003 0.000 0.251 699 I C 1.777 177.836 176.117 -0.096 0.000 1.124 699 I CA 1.236 62.485 61.300 -0.086 0.000 1.444 699 I CB -0.321 37.702 38.000 0.039 0.000 1.098 699 I HN -0.107 nan 8.210 nan 0.000 0.428 700 E N 0.655 120.829 120.200 -0.042 0.000 2.489 700 E HA 0.261 4.613 4.350 0.003 0.000 0.204 700 E C 0.720 177.293 176.600 -0.046 0.000 1.006 700 E CA 0.277 56.651 56.400 -0.042 0.000 0.936 700 E CB 0.702 30.402 29.700 0.000 0.000 1.002 700 E HN 0.412 nan 8.360 nan 0.000 0.488 701 G N 2.185 110.958 108.800 -0.045 0.000 2.787 701 G HA2 -0.265 3.697 3.960 0.003 0.000 0.685 701 G HA3 -0.265 3.697 3.960 0.003 0.000 0.685 701 G C -0.588 174.313 174.900 0.002 0.000 1.437 701 G CA -0.230 44.852 45.100 -0.029 0.000 0.872 701 G HN 0.194 nan 8.290 nan 0.000 0.566 702 R N 0.512 121.023 120.500 0.018 0.000 2.536 702 R HA 0.577 4.919 4.340 0.003 0.000 0.269 702 R C 0.946 177.270 176.300 0.039 0.000 1.113 702 R CA 0.771 56.891 56.100 0.032 0.000 0.948 702 R CB 0.991 31.315 30.300 0.040 0.000 1.237 702 R HN 2.810 nan 8.270 nan 0.000 0.441 703 G N 3.354 112.178 108.800 0.041 0.000 2.536 703 G HA2 -0.326 3.636 3.960 0.003 0.000 0.280 703 G HA3 -0.326 3.636 3.960 0.003 0.000 0.280 703 G C -0.985 173.931 174.900 0.027 0.000 1.152 703 G CA 0.189 45.312 45.100 0.039 0.000 0.970 703 G HN 0.502 nan 8.290 nan 0.000 0.549 704 K N 0.896 121.311 120.400 0.026 0.000 2.235 704 K HA 0.618 4.940 4.320 0.003 0.000 0.266 704 K C -0.517 176.089 176.600 0.009 0.000 0.980 704 K CA -0.137 56.158 56.287 0.014 0.000 0.849 704 K CB 1.674 34.181 32.500 0.010 0.000 1.098 704 K HN 0.394 nan 8.250 nan 0.000 0.445 705 S N 1.966 117.662 115.700 -0.007 0.000 2.457 705 S HA 0.449 4.921 4.470 0.003 0.000 0.289 705 S C -0.506 174.081 174.600 -0.021 0.000 1.163 705 S CA -0.806 57.380 58.200 -0.023 0.000 1.078 705 S CB 0.913 64.084 63.200 -0.048 0.000 0.987 705 S HN 0.259 nan 8.310 nan 0.000 0.482 706 V N 3.182 123.086 119.914 -0.018 0.000 3.007 706 V HA 0.702 4.824 4.120 0.003 0.000 0.311 706 V C -0.615 175.470 176.094 -0.014 0.000 1.120 706 V CA -0.759 61.533 62.300 -0.013 0.000 0.980 706 V CB 2.144 33.964 31.823 -0.006 0.000 1.033 706 V HN 0.589 nan 8.190 nan 0.000 0.429 707 V N 3.281 123.190 119.914 -0.009 0.000 2.841 707 V HA 0.864 4.986 4.120 0.003 0.000 0.310 707 V C -0.733 175.362 176.094 0.002 0.000 1.090 707 V CA -0.241 62.057 62.300 -0.003 0.000 0.930 707 V CB 1.710 33.533 31.823 -0.001 0.000 1.014 707 V HN 1.356 nan 8.190 nan 0.000 0.425 708 C N 4.308 123.607 119.300 -0.002 0.000 3.090 708 C HA 1.024 5.486 4.460 0.003 0.000 0.305 708 C C -0.935 174.037 174.990 -0.029 0.000 1.292 708 C CA -0.347 58.667 59.018 -0.006 0.000 1.482 708 C CB 1.294 29.028 27.740 -0.011 0.000 1.897 708 C HN 1.147 nan 8.230 nan 0.000 0.469 709 E N 1.815 121.994 120.200 -0.035 0.000 2.433 709 E HA 0.838 5.191 4.350 0.003 0.000 0.278 709 E C -1.097 175.450 176.600 -0.089 0.000 0.976 709 E CA -0.795 55.538 56.400 -0.112 0.000 0.793 709 E CB 1.977 31.671 29.700 -0.010 0.000 1.311 709 E HN 1.931 nan 8.360 nan 0.000 0.460 710 A N 0.567 123.281 122.820 -0.176 0.000 2.597 710 A HA 0.562 4.884 4.320 0.003 0.000 0.292 710 A C -1.721 175.816 177.584 -0.078 0.000 1.057 710 A CA -0.679 51.313 52.037 -0.074 0.000 0.674 710 A CB 1.780 20.748 19.000 -0.053 0.000 1.278 710 A HN 0.361 nan 8.150 nan 0.000 0.416 711 V N 2.361 122.288 119.914 0.022 0.000 2.487 711 V HA 0.476 4.598 4.120 0.003 0.000 0.298 711 V C -0.832 175.283 176.094 0.033 0.000 1.028 711 V CA -0.506 61.831 62.300 0.063 0.000 0.860 711 V CB 1.510 33.407 31.823 0.123 0.000 0.991 711 V HN 0.649 nan 8.190 nan 0.000 0.427 712 I N 6.167 126.752 120.570 0.026 0.000 2.330 712 I HA 0.416 4.589 4.170 0.003 0.000 0.289 712 I C -2.460 173.673 176.117 0.026 0.000 1.001 712 I CA -2.972 58.340 61.300 0.019 0.000 1.193 712 I CB 1.293 39.298 38.000 0.009 0.000 1.345 712 I HN 0.338 nan 8.210 nan 0.000 0.461 713 P HA 0.051 nan 4.420 nan 0.000 0.265 713 P C 0.787 178.099 177.300 0.019 0.000 1.193 713 P CA 0.144 63.258 63.100 0.023 0.000 0.765 713 P CB 0.864 32.575 31.700 0.018 0.000 0.823 714 A N 4.669 127.500 122.820 0.020 0.000 1.927 714 A HA -0.290 4.032 4.320 0.003 0.000 0.220 714 A C 2.083 179.675 177.584 0.013 0.000 1.185 714 A CA 1.905 53.952 52.037 0.017 0.000 0.639 714 A CB -1.106 17.903 19.000 0.016 0.000 0.820 714 A HN 0.576 nan 8.150 nan 0.000 0.451 715 K N -0.474 119.934 120.400 0.012 0.000 2.057 715 K HA -0.095 4.227 4.320 0.003 0.000 0.207 715 K C 1.817 178.423 176.600 0.009 0.000 1.049 715 K CA 1.599 57.892 56.287 0.010 0.000 0.931 715 K CB -0.245 32.260 32.500 0.009 0.000 0.714 715 K HN 0.300 nan 8.250 nan 0.000 0.440 716 V N 0.717 120.637 119.914 0.011 0.000 2.427 716 V HA -0.199 3.924 4.120 0.003 0.000 0.248 716 V C 2.288 178.388 176.094 0.009 0.000 1.051 716 V CA 1.305 63.611 62.300 0.010 0.000 1.048 716 V CB -0.105 31.725 31.823 0.011 0.000 0.666 716 V HN 0.128 nan 8.190 nan 0.000 0.456 717 V N -0.270 119.650 119.914 0.010 0.000 2.407 717 V HA -0.247 3.876 4.120 0.003 0.000 0.248 717 V C 2.567 178.665 176.094 0.008 0.000 1.055 717 V CA 2.046 64.352 62.300 0.010 0.000 1.049 717 V CB -0.740 31.090 31.823 0.012 0.000 0.662 717 V HN 0.438 nan 8.190 nan 0.000 0.455 718 R N -0.290 120.215 120.500 0.008 0.000 2.057 718 R HA -0.113 4.229 4.340 0.003 0.000 0.229 718 R C 2.369 178.672 176.300 0.005 0.000 1.136 718 R CA 1.726 57.830 56.100 0.007 0.000 0.952 718 R CB -0.122 30.182 30.300 0.007 0.000 0.848 718 R HN 0.614 nan 8.270 nan 0.000 0.430 719 E N -0.696 119.507 120.200 0.006 0.000 2.122 719 E HA -0.064 4.288 4.350 0.003 0.000 0.190 719 E C 1.869 178.472 176.600 0.005 0.000 0.977 719 E CA 0.836 57.239 56.400 0.005 0.000 0.820 719 E CB 0.371 30.075 29.700 0.005 0.000 0.770 719 E HN 0.091 nan 8.360 nan 0.000 0.462 720 V N 1.035 120.953 119.914 0.006 0.000 2.575 720 V HA -0.075 4.047 4.120 0.003 0.000 0.242 720 V C 1.957 178.054 176.094 0.006 0.000 1.045 720 V CA 0.999 63.302 62.300 0.006 0.000 1.065 720 V CB -0.071 31.757 31.823 0.008 0.000 0.717 720 V HN 0.208 nan 8.190 nan 0.000 0.467 721 L N -0.345 120.882 121.223 0.005 0.000 2.567 721 L HA 0.185 4.527 4.340 0.003 0.000 0.225 721 L C 0.739 177.611 176.870 0.002 0.000 1.119 721 L CA 0.042 54.885 54.840 0.004 0.000 0.871 721 L CB -0.135 41.927 42.059 0.005 0.000 1.036 721 L HN 0.229 nan 8.230 nan 0.000 0.459 722 K N 0.690 121.092 120.400 0.002 0.000 3.071 722 K HA -0.186 4.136 4.320 0.003 0.000 0.265 722 K C 0.150 176.751 176.600 0.001 0.000 1.060 722 K CA 1.015 57.303 56.287 0.001 0.000 0.767 722 K CB -2.293 30.207 32.500 -0.000 0.000 1.241 722 K HN 0.483 nan 8.250 nan 0.000 0.486 723 T N -1.775 112.780 114.554 0.003 0.000 2.637 723 T HA 0.551 4.903 4.350 0.003 0.000 0.303 723 T C -1.173 173.530 174.700 0.005 0.000 1.288 723 T CA 0.244 62.346 62.100 0.003 0.000 1.040 723 T CB 1.667 70.536 68.868 0.002 0.000 1.644 723 T HN 0.257 nan 8.240 nan 0.000 0.480 724 T N -1.049 113.509 114.554 0.007 0.000 2.942 724 T HA 0.495 4.847 4.350 0.003 0.000 0.289 724 T C 1.122 175.829 174.700 0.012 0.000 1.044 724 T CA -0.203 61.903 62.100 0.009 0.000 1.023 724 T CB 1.096 69.969 68.868 0.009 0.000 1.123 724 T HN 0.468 nan 8.240 nan 0.000 0.512 725 T N 0.389 114.953 114.554 0.016 0.000 2.746 725 T HA -0.098 4.254 4.350 0.003 0.000 0.267 725 T C 1.665 176.377 174.700 0.021 0.000 1.039 725 T CA 1.772 63.885 62.100 0.021 0.000 1.142 725 T CB -0.377 68.507 68.868 0.027 0.000 0.866 725 T HN 0.833 nan 8.240 nan 0.000 0.444 726 E N 0.681 120.892 120.200 0.018 0.000 2.051 726 E HA -0.140 4.213 4.350 0.003 0.000 0.192 726 E C 2.392 179.001 176.600 0.015 0.000 0.991 726 E CA 1.073 57.483 56.400 0.017 0.000 0.799 726 E CB -0.189 29.519 29.700 0.013 0.000 0.748 726 E HN 0.476 nan 8.360 nan 0.000 0.449 727 A N 0.930 123.757 122.820 0.012 0.000 1.902 727 A HA -0.174 4.148 4.320 0.003 0.000 0.217 727 A C 2.190 179.781 177.584 0.010 0.000 1.181 727 A CA 1.441 53.483 52.037 0.009 0.000 0.623 727 A CB -0.387 18.616 19.000 0.006 0.000 0.818 727 A HN 0.272 nan 8.150 nan 0.000 0.443 728 M N -0.500 119.107 119.600 0.012 0.000 2.086 728 M HA -0.109 4.373 4.480 0.003 0.000 0.261 728 M C 2.217 178.528 176.300 0.019 0.000 1.067 728 M CA 1.486 56.794 55.300 0.013 0.000 1.116 728 M CB -1.114 31.495 32.600 0.014 0.000 1.348 728 M HN 0.428 nan 8.290 nan 0.000 0.407 729 I N -0.246 120.338 120.570 0.024 0.000 2.226 729 I HA -0.277 3.895 4.170 0.003 0.000 0.245 729 I C 2.343 178.476 176.117 0.026 0.000 1.100 729 I CA 1.269 62.587 61.300 0.030 0.000 1.374 729 I CB -0.366 37.654 38.000 0.034 0.000 1.057 729 I HN 0.268 nan 8.210 nan 0.000 0.413 730 E N 0.391 120.603 120.200 0.020 0.000 2.106 730 E HA -0.148 4.204 4.350 0.003 0.000 0.192 730 E C 2.151 178.761 176.600 0.017 0.000 0.984 730 E CA 0.958 57.369 56.400 0.017 0.000 0.806 730 E CB 0.048 29.756 29.700 0.013 0.000 0.750 730 E HN 0.236 nan 8.360 nan 0.000 0.458 731 V N 0.665 120.588 119.914 0.014 0.000 2.453 731 V HA -0.185 3.937 4.120 0.003 0.000 0.247 731 V C 2.072 178.177 176.094 0.018 0.000 1.048 731 V CA 1.793 64.100 62.300 0.011 0.000 1.049 731 V CB -0.610 31.215 31.823 0.004 0.000 0.672 731 V HN 0.322 nan 8.190 nan 0.000 0.457 732 N N 0.334 119.049 118.700 0.025 0.000 2.084 732 N HA -0.129 4.613 4.740 0.003 0.000 0.190 732 N C 1.678 177.215 175.510 0.045 0.000 1.030 732 N CA 1.643 54.714 53.050 0.036 0.000 0.849 732 N CB -0.193 38.318 38.487 0.039 0.000 1.012 732 N HN 0.443 nan 8.380 nan 0.000 0.423 733 I N 0.305 120.899 120.570 0.040 0.000 2.179 733 I HA -0.223 3.949 4.170 0.003 0.000 0.242 733 I C 1.463 177.605 176.117 0.042 0.000 1.088 733 I CA 0.919 62.245 61.300 0.043 0.000 1.357 733 I CB -0.280 37.740 38.000 0.033 0.000 1.051 733 I HN 0.275 nan 8.210 nan 0.000 0.409 734 N N 0.462 119.181 118.700 0.031 0.000 2.446 734 N HA -0.119 4.623 4.740 0.003 0.000 0.179 734 N C 1.652 177.177 175.510 0.024 0.000 1.054 734 N CA 0.740 53.805 53.050 0.026 0.000 0.905 734 N CB 0.215 38.712 38.487 0.017 0.000 0.973 734 N HN 0.467 nan 8.380 nan 0.000 0.448 735 K N 0.859 121.275 120.400 0.025 0.000 2.214 735 K HA 0.107 4.429 4.320 0.003 0.000 0.210 735 K C 1.074 177.692 176.600 0.030 0.000 1.036 735 K CA 0.263 56.559 56.287 0.016 0.000 0.958 735 K CB 0.161 32.665 32.500 0.006 0.000 0.973 735 K HN -0.153 nan 8.250 nan 0.000 0.466 736 N N 1.006 119.737 118.700 0.052 0.000 2.396 736 N HA -0.031 4.711 4.740 0.003 0.000 0.180 736 N C 1.658 177.283 175.510 0.192 0.000 1.028 736 N CA 0.833 53.937 53.050 0.090 0.000 0.893 736 N CB 0.138 38.683 38.487 0.096 0.000 0.967 736 N HN 0.254 nan 8.380 nan 0.000 0.440 737 L N -1.032 120.287 121.223 0.160 0.000 2.546 737 L HA 0.143 4.485 4.340 0.003 0.000 0.182 737 L C 1.982 178.955 176.870 0.171 0.000 1.167 737 L CA 0.242 55.203 54.840 0.203 0.000 0.845 737 L CB -0.564 41.553 42.059 0.097 0.000 1.134 737 L HN -0.164 nan 8.230 nan 0.000 0.500 738 V N 0.640 120.610 119.914 0.093 0.000 2.307 738 V HA -0.150 3.972 4.120 0.003 0.000 0.245 738 V C 2.592 178.717 176.094 0.050 0.000 1.045 738 V CA 2.077 64.417 62.300 0.066 0.000 1.024 738 V CB -1.348 30.499 31.823 0.040 0.000 0.651 738 V HN 0.587 nan 8.190 nan 0.000 0.449 739 G N -0.460 108.360 108.800 0.034 0.000 2.421 739 G HA2 -0.237 3.725 3.960 0.003 0.000 0.216 739 G HA3 -0.237 3.725 3.960 0.003 0.000 0.216 739 G C 1.847 176.734 174.900 -0.021 0.000 1.171 739 G CA 1.181 46.283 45.100 0.003 0.000 0.775 739 G HN 0.499 nan 8.290 nan 0.000 0.543 740 S N 0.912 116.592 115.700 -0.034 0.000 2.399 740 S HA 0.010 4.482 4.470 0.003 0.000 0.231 740 S C 2.715 177.254 174.600 -0.102 0.000 1.022 740 S CA 1.145 59.250 58.200 -0.158 0.000 0.983 740 S CB -0.265 62.714 63.200 -0.367 0.000 0.803 740 S HN 0.591 nan 8.310 nan 0.000 0.480 741 A N 1.504 124.362 122.820 0.063 0.000 1.897 741 A HA -0.003 4.319 4.320 0.003 0.000 0.215 741 A C 2.026 179.627 177.584 0.027 0.000 1.181 741 A CA 1.166 53.263 52.037 0.100 0.000 0.620 741 A CB -0.420 18.664 19.000 0.140 0.000 0.821 741 A HN 0.359 nan 8.150 nan 0.000 0.443 742 M N -0.267 119.340 119.600 0.012 0.000 2.296 742 M HA 0.008 4.490 4.480 0.003 0.000 0.265 742 M C 2.200 178.486 176.300 -0.022 0.000 1.064 742 M CA 1.212 56.511 55.300 -0.002 0.000 1.109 742 M CB -1.462 31.136 32.600 -0.002 0.000 1.396 742 M HN 0.462 nan 8.290 nan 0.000 0.430 743 A N -0.497 122.296 122.820 -0.044 0.000 2.208 743 A HA 0.393 4.715 4.320 0.003 0.000 0.209 743 A C 1.551 179.093 177.584 -0.071 0.000 1.161 743 A CA 0.833 52.833 52.037 -0.063 0.000 0.782 743 A CB -0.810 18.137 19.000 -0.088 0.000 0.816 743 A HN 0.628 nan 8.150 nan 0.000 0.477 744 G N -0.234 108.528 108.800 -0.063 0.000 2.256 744 G HA2 -0.181 3.781 3.960 0.003 0.000 0.272 744 G HA3 -0.181 3.781 3.960 0.003 0.000 0.272 744 G C 0.200 175.035 174.900 -0.109 0.000 1.076 744 G CA 0.549 45.613 45.100 -0.060 0.000 0.882 744 G HN 0.987 nan 8.290 nan 0.000 0.497 745 S N -0.541 115.050 115.700 -0.182 0.000 2.562 745 S HA 0.708 5.180 4.470 0.003 0.000 0.275 745 S C 0.512 174.922 174.600 -0.317 0.000 1.281 745 S CA -0.733 57.281 58.200 -0.311 0.000 1.045 745 S CB 0.346 63.230 63.200 -0.527 0.000 0.962 745 S HN 0.385 nan 8.310 nan 0.000 0.503 746 I N 4.240 124.614 120.570 -0.326 0.000 2.390 746 I HA 0.369 4.541 4.170 0.003 0.000 0.283 746 I C 1.234 176.983 176.117 -0.614 0.000 1.016 746 I CA 0.125 61.220 61.300 -0.343 0.000 1.151 746 I CB 0.243 38.127 38.000 -0.194 0.000 1.293 746 I HN 1.020 nan 8.210 nan 0.000 0.458 747 G N 4.817 112.974 108.800 -1.071 0.000 2.176 747 G HA2 -0.214 3.748 3.960 0.003 0.000 0.253 747 G HA3 -0.214 3.748 3.960 0.003 0.000 0.253 747 G C 0.790 175.215 174.900 -0.792 0.000 0.979 747 G CA 0.055 44.241 45.100 -1.523 0.000 0.641 747 G HN 0.904 nan 8.290 nan 0.000 0.530 748 G N -0.205 108.143 108.800 -0.753 0.000 4.294 748 G HA2 0.483 4.445 3.960 0.003 0.000 0.301 748 G HA3 0.483 4.445 3.960 0.003 0.000 0.301 748 G C 0.099 174.663 174.900 -0.559 0.000 1.321 748 G CA -0.494 44.297 45.100 -0.513 0.000 1.190 748 G HN 0.399 nan 8.290 nan 0.000 0.600 749 Y N 1.675 121.881 120.300 -0.158 0.000 2.903 749 Y HA 0.234 4.785 4.550 0.002 0.000 0.387 749 Y C 0.767 176.668 175.900 0.003 0.000 1.189 749 Y CA -0.746 57.323 58.100 -0.051 0.000 1.856 749 Y CB -0.426 38.034 38.460 -0.000 0.000 1.917 749 Y HN 0.588 nan 8.280 nan 0.000 0.448 750 N N -1.929 116.793 118.700 0.037 0.000 2.934 750 N HA 0.652 5.394 4.740 0.003 0.000 0.253 750 N C 0.040 175.570 175.510 0.032 0.000 1.466 750 N CA -0.520 52.564 53.050 0.057 0.000 0.858 750 N CB 0.761 39.283 38.487 0.058 0.000 1.459 750 N HN -0.057 nan 8.380 nan 0.000 0.532 751 A N -0.512 122.351 122.820 0.071 0.000 1.887 751 A HA 0.112 4.434 4.320 0.003 0.000 0.210 751 A C 0.767 178.439 177.584 0.145 0.000 1.221 751 A CA 1.552 53.633 52.037 0.072 0.000 0.635 751 A CB -0.903 18.131 19.000 0.056 0.000 0.881 751 A HN 0.991 nan 8.150 nan 0.000 0.456 752 H N -4.849 114.202 119.070 -0.030 0.000 3.407 752 H HA 0.629 5.187 4.556 0.003 0.000 0.222 752 H C 0.735 176.039 175.328 -0.040 0.000 1.357 752 H CA 0.131 56.156 56.048 -0.037 0.000 1.145 752 H CB -0.210 29.532 29.762 -0.033 0.000 2.622 752 H HN 0.225 nan 8.280 nan 0.000 0.556 753 A N 1.257 124.025 122.820 -0.088 0.000 1.948 753 A HA -0.129 4.193 4.320 0.003 0.000 0.220 753 A C 2.574 180.050 177.584 -0.180 0.000 1.177 753 A CA 1.986 53.932 52.037 -0.152 0.000 0.636 753 A CB -0.911 18.047 19.000 -0.070 0.000 0.815 753 A HN 0.769 nan 8.150 nan 0.000 0.449 754 A N 0.081 122.823 122.820 -0.130 0.000 1.940 754 A HA -0.231 4.091 4.320 0.003 0.000 0.219 754 A C 1.948 179.445 177.584 -0.144 0.000 1.176 754 A CA 1.881 53.837 52.037 -0.135 0.000 0.631 754 A CB -0.637 18.309 19.000 -0.090 0.000 0.814 754 A HN 0.556 nan 8.150 nan 0.000 0.446 755 N N 0.151 118.766 118.700 -0.141 0.000 2.084 755 N HA -0.127 4.615 4.740 0.003 0.000 0.190 755 N C 1.557 176.974 175.510 -0.154 0.000 1.030 755 N CA 1.581 54.562 53.050 -0.115 0.000 0.849 755 N CB -0.329 38.129 38.487 -0.048 0.000 1.012 755 N HN 0.398 nan 8.380 nan 0.000 0.423 756 I N 0.488 120.914 120.570 -0.239 0.000 2.233 756 I HA -0.121 4.051 4.170 0.003 0.000 0.243 756 I C 2.300 178.327 176.117 -0.150 0.000 1.093 756 I CA 0.623 61.816 61.300 -0.179 0.000 1.380 756 I CB -1.324 36.554 38.000 -0.202 0.000 1.067 756 I HN -0.119 nan 8.210 nan 0.000 0.413 757 V N 0.957 120.742 119.914 -0.215 0.000 2.332 757 V HA -0.297 3.825 4.120 0.003 0.000 0.248 757 V C 2.592 178.461 176.094 -0.375 0.000 1.055 757 V CA 2.401 64.488 62.300 -0.356 0.000 1.038 757 V CB -1.177 30.354 31.823 -0.486 0.000 0.651 757 V HN 0.437 nan 8.190 nan 0.000 0.450 758 T N 0.213 114.624 114.554 -0.239 0.000 2.708 758 T HA -0.132 4.220 4.350 0.003 0.000 0.266 758 T C 2.061 176.755 174.700 -0.009 0.000 1.037 758 T CA 1.594 63.623 62.100 -0.117 0.000 1.146 758 T CB -0.430 68.389 68.868 -0.081 0.000 0.865 758 T HN 0.577 nan 8.240 nan 0.000 0.435 759 A N 1.060 123.868 122.820 -0.020 0.000 1.902 759 A HA -0.004 4.318 4.320 0.003 0.000 0.217 759 A C 2.277 179.889 177.584 0.047 0.000 1.181 759 A CA 1.198 53.242 52.037 0.012 0.000 0.623 759 A CB -0.728 18.269 19.000 -0.004 0.000 0.818 759 A HN 0.533 nan 8.150 nan 0.000 0.443 760 I N -2.073 118.536 120.570 0.064 0.000 2.286 760 I HA -0.209 3.963 4.170 0.003 0.000 0.245 760 I C 2.325 178.557 176.117 0.192 0.000 1.104 760 I CA 1.028 62.393 61.300 0.109 0.000 1.397 760 I CB -0.432 37.636 38.000 0.112 0.000 1.072 760 I HN 0.304 nan 8.210 nan 0.000 0.417 761 Y N 1.018 121.302 120.300 -0.026 0.000 2.165 761 Y HA -0.212 4.340 4.550 0.004 0.000 0.286 761 Y C 2.460 178.352 175.900 -0.014 0.000 1.155 761 Y CA 1.169 59.256 58.100 -0.020 0.000 1.164 761 Y CB -0.714 37.736 38.460 -0.018 0.000 0.978 761 Y HN 0.098 nan 8.280 nan 0.000 0.513 762 I N -0.836 119.823 120.570 0.149 0.000 2.252 762 I HA -0.281 3.891 4.170 0.003 0.000 0.245 762 I C 2.488 178.632 176.117 0.044 0.000 1.102 762 I CA 1.173 62.520 61.300 0.077 0.000 1.385 762 I CB -0.540 37.497 38.000 0.061 0.000 1.064 762 I HN 0.121 nan 8.210 nan 0.000 0.414 763 A N -0.590 122.257 122.820 0.044 0.000 1.969 763 A HA -0.167 4.155 4.320 0.003 0.000 0.218 763 A C 2.027 179.615 177.584 0.006 0.000 1.169 763 A CA 1.236 53.287 52.037 0.024 0.000 0.635 763 A CB -0.776 18.239 19.000 0.025 0.000 0.810 763 A HN 0.567 nan 8.150 nan 0.000 0.445 764 C N -0.794 118.505 119.300 -0.003 0.000 2.688 764 C HA 0.503 4.965 4.460 0.003 0.000 0.297 764 C C 1.751 176.703 174.990 -0.064 0.000 1.308 764 C CA -0.165 58.831 59.018 -0.037 0.000 1.726 764 C CB -1.152 26.556 27.740 -0.054 0.000 1.982 764 C HN 1.014 nan 8.230 nan 0.000 0.604 765 G N 1.393 110.166 108.800 -0.046 0.000 2.198 765 G HA2 -0.193 3.769 3.960 0.003 0.000 0.260 765 G HA3 -0.193 3.769 3.960 0.003 0.000 0.260 765 G C 0.043 174.887 174.900 -0.093 0.000 1.025 765 G CA 0.128 45.196 45.100 -0.052 0.000 0.769 765 G HN 0.521 nan 8.290 nan 0.000 0.507 766 Q N -0.001 119.709 119.800 -0.149 0.000 2.316 766 Q HA 0.353 4.695 4.340 0.003 0.000 0.215 766 Q C -0.005 175.931 176.000 -0.106 0.000 1.020 766 Q CA -0.552 55.093 55.803 -0.263 0.000 0.970 766 Q CB 0.529 28.819 28.738 -0.747 0.000 1.187 766 Q HN 0.329 nan 8.270 nan 0.000 0.546 767 D N 0.111 120.463 120.400 -0.079 0.000 2.393 767 D HA 0.232 4.874 4.640 0.003 0.000 0.232 767 D C 0.359 176.749 176.300 0.151 0.000 1.192 767 D CA -0.097 53.921 54.000 0.030 0.000 0.882 767 D CB 0.853 41.667 40.800 0.024 0.000 1.038 767 D HN 0.519 nan 8.370 nan 0.000 0.499 768 A N 3.798 126.707 122.820 0.149 0.000 2.076 768 A HA -0.091 4.231 4.320 0.003 0.000 0.220 768 A C 2.056 179.708 177.584 0.114 0.000 1.160 768 A CA 1.607 53.752 52.037 0.179 0.000 0.653 768 A CB -0.219 18.846 19.000 0.109 0.000 0.801 768 A HN 0.615 nan 8.150 nan 0.000 0.455 769 A N -0.837 122.035 122.820 0.085 0.000 2.067 769 A HA -0.135 4.187 4.320 0.003 0.000 0.219 769 A C 1.893 179.515 177.584 0.064 0.000 1.158 769 A CA 1.270 53.340 52.037 0.056 0.000 0.661 769 A CB -0.396 18.629 19.000 0.043 0.000 0.801 769 A HN 0.648 nan 8.150 nan 0.000 0.452 770 Q N -0.475 119.393 119.800 0.113 0.000 2.482 770 Q HA -0.083 4.259 4.340 0.003 0.000 0.209 770 Q C 1.418 177.469 176.000 0.085 0.000 0.961 770 Q CA 0.444 56.321 55.803 0.124 0.000 0.945 770 Q CB -0.194 28.649 28.738 0.175 0.000 1.012 770 Q HN 0.728 nan 8.270 nan 0.000 0.515 771 N N 0.040 118.748 118.700 0.013 0.000 2.364 771 N HA -0.131 4.611 4.740 0.003 0.000 0.183 771 N C 1.329 176.793 175.510 -0.077 0.000 1.022 771 N CA 0.770 53.743 53.050 -0.128 0.000 0.883 771 N CB 0.051 38.461 38.487 -0.128 0.000 0.965 771 N HN 0.010 nan 8.380 nan 0.000 0.438 772 V N -0.258 119.641 119.914 -0.026 0.000 2.233 772 V HA -0.163 3.959 4.120 0.003 0.000 0.247 772 V C 2.260 178.345 176.094 -0.015 0.000 1.050 772 V CA 2.202 64.489 62.300 -0.022 0.000 1.010 772 V CB -1.145 30.675 31.823 -0.005 0.000 0.637 772 V HN 0.563 nan 8.190 nan 0.000 0.444 773 G N -1.918 106.889 108.800 0.012 0.000 2.595 773 G HA2 -0.093 3.869 3.960 0.003 0.000 0.213 773 G HA3 -0.093 3.869 3.960 0.003 0.000 0.213 773 G C 1.738 176.663 174.900 0.043 0.000 1.141 773 G CA 0.733 45.854 45.100 0.036 0.000 0.806 773 G HN 0.462 nan 8.290 nan 0.000 0.530 774 S N 1.076 116.789 115.700 0.022 0.000 2.419 774 S HA -0.080 4.392 4.470 0.003 0.000 0.233 774 S C 2.460 177.035 174.600 -0.041 0.000 1.016 774 S CA 1.195 59.400 58.200 0.009 0.000 0.974 774 S CB -0.097 63.096 63.200 -0.012 0.000 0.786 774 S HN 0.308 nan 8.310 nan 0.000 0.492 775 S N 1.672 117.329 115.700 -0.072 0.000 2.561 775 S HA 0.115 4.587 4.470 0.003 0.000 0.225 775 S C 0.452 175.051 174.600 -0.002 0.000 0.977 775 S CA -0.130 58.026 58.200 -0.073 0.000 0.926 775 S CB -0.230 62.910 63.200 -0.100 0.000 0.769 775 S HN 0.446 nan 8.310 nan 0.000 0.533 776 N N 1.645 120.382 118.700 0.062 0.000 2.357 776 N HA 0.106 4.848 4.740 0.003 0.000 0.257 776 N C -0.473 175.199 175.510 0.270 0.000 1.250 776 N CA 0.398 53.545 53.050 0.162 0.000 0.862 776 N CB 0.461 39.163 38.487 0.358 0.000 1.066 776 N HN 0.268 nan 8.380 nan 0.000 0.468 777 C N 3.448 122.925 119.300 0.296 0.000 3.199 777 C HA 0.506 4.968 4.460 0.003 0.000 0.392 777 C C -1.011 174.196 174.990 0.362 0.000 1.050 777 C CA -0.992 58.215 59.018 0.315 0.000 1.222 777 C CB 0.314 28.135 27.740 0.136 0.000 1.595 777 C HN 0.766 nan 8.230 nan 0.000 0.560 778 I N 5.126 125.942 120.570 0.411 0.000 2.382 778 I HA 0.495 4.667 4.170 0.003 0.000 0.286 778 I C -0.035 176.196 176.117 0.191 0.000 1.002 778 I CA 0.364 61.880 61.300 0.360 0.000 1.135 778 I CB 1.604 39.853 38.000 0.415 0.000 1.288 778 I HN 0.775 nan 8.210 nan 0.000 0.448 779 T N 8.353 123.000 114.554 0.154 0.000 2.744 779 T HA 0.507 4.859 4.350 0.003 0.000 0.291 779 T C -0.268 174.480 174.700 0.080 0.000 0.957 779 T CA -0.273 61.882 62.100 0.091 0.000 1.002 779 T CB 0.559 69.472 68.868 0.075 0.000 0.919 779 T HN 0.360 nan 8.240 nan 0.000 0.468 780 L N 4.045 125.301 121.223 0.055 0.000 2.346 780 L HA 0.657 4.999 4.340 0.003 0.000 0.276 780 L C -0.291 176.608 176.870 0.048 0.000 1.006 780 L CA -0.778 54.102 54.840 0.066 0.000 0.817 780 L CB 1.884 44.001 42.059 0.096 0.000 1.272 780 L HN 0.437 nan 8.230 nan 0.000 0.421 781 M N 3.468 123.110 119.600 0.070 0.000 2.393 781 M HA 0.466 4.948 4.480 0.003 0.000 0.299 781 M C -1.022 175.349 176.300 0.119 0.000 1.103 781 M CA -0.437 54.906 55.300 0.072 0.000 0.910 781 M CB 2.785 35.409 32.600 0.040 0.000 1.659 781 M HN 0.629 nan 8.290 nan 0.000 0.445 782 E N 1.678 121.982 120.200 0.173 0.000 2.412 782 E HA 0.749 5.102 4.350 0.003 0.000 0.279 782 E C -1.526 175.151 176.600 0.129 0.000 0.984 782 E CA -1.226 55.258 56.400 0.140 0.000 0.788 782 E CB 1.590 31.368 29.700 0.129 0.000 1.277 782 E HN 0.682 nan 8.360 nan 0.000 0.455 783 A N 1.370 124.234 122.820 0.074 0.000 2.488 783 A HA 0.456 4.778 4.320 0.003 0.000 0.249 783 A C -0.058 177.557 177.584 0.051 0.000 1.083 783 A CA 0.248 52.319 52.037 0.056 0.000 0.768 783 A CB 0.650 19.670 19.000 0.033 0.000 1.017 783 A HN 0.474 nan 8.150 nan 0.000 0.496 784 S N 0.529 116.264 115.700 0.058 0.000 2.697 784 S HA 0.853 5.325 4.470 0.003 0.000 0.289 784 S C 0.027 174.646 174.600 0.031 0.000 1.149 784 S CA 0.649 58.875 58.200 0.043 0.000 0.850 784 S CB 1.310 64.565 63.200 0.091 0.000 1.151 784 S HN 2.723 nan 8.310 nan 0.000 0.491 785 G N 2.342 111.154 108.800 0.019 0.000 2.757 785 G HA2 -0.107 3.855 3.960 0.003 0.000 0.638 785 G HA3 -0.107 3.855 3.960 0.003 0.000 0.638 785 G C -2.331 172.574 174.900 0.008 0.000 1.344 785 G CA -0.252 44.858 45.100 0.016 0.000 0.855 785 G HN 0.590 nan 8.290 nan 0.000 0.537 786 P HA -0.028 nan 4.420 nan 0.000 0.215 786 P C 1.899 179.202 177.300 0.004 0.000 1.157 786 P CA 2.835 65.937 63.100 0.004 0.000 0.868 786 P CB -0.055 31.648 31.700 0.005 0.000 0.788 787 T N -5.866 108.692 114.554 0.007 0.000 3.145 787 T HA 0.210 4.562 4.350 0.003 0.000 0.255 787 T C 0.466 175.171 174.700 0.009 0.000 1.039 787 T CA -0.352 61.752 62.100 0.007 0.000 0.928 787 T CB -0.852 68.020 68.868 0.008 0.000 1.029 787 T HN -0.110 nan 8.240 nan 0.000 0.554 788 N N 1.620 120.326 118.700 0.011 0.000 2.740 788 N HA -0.146 4.596 4.740 0.003 0.000 0.248 788 N C 0.346 175.868 175.510 0.019 0.000 1.062 788 N CA 0.901 53.959 53.050 0.014 0.000 0.704 788 N CB -1.206 37.287 38.487 0.010 0.000 0.968 788 N HN 0.746 nan 8.380 nan 0.000 0.547 789 E N -1.208 119.005 120.200 0.020 0.000 2.490 789 E HA 0.067 4.419 4.350 0.003 0.000 0.209 789 E C -0.570 176.046 176.600 0.027 0.000 0.971 789 E CA -0.225 56.187 56.400 0.021 0.000 0.988 789 E CB 0.438 30.148 29.700 0.016 0.000 1.029 789 E HN 0.299 nan 8.360 nan 0.000 0.496 790 D N 1.004 121.424 120.400 0.034 0.000 2.264 790 D HA 0.157 4.799 4.640 0.003 0.000 0.249 790 D C -0.531 175.805 176.300 0.060 0.000 1.070 790 D CA -0.395 53.630 54.000 0.043 0.000 0.912 790 D CB 1.691 42.519 40.800 0.047 0.000 1.193 790 D HN -0.044 nan 8.370 nan 0.000 0.427 791 L N 3.224 124.482 121.223 0.058 0.000 2.255 791 L HA 0.228 4.570 4.340 0.003 0.000 0.289 791 L C -1.167 175.757 176.870 0.090 0.000 1.046 791 L CA -0.620 54.260 54.840 0.066 0.000 0.816 791 L CB 0.265 42.344 42.059 0.033 0.000 1.197 791 L HN 0.242 nan 8.230 nan 0.000 0.427 792 Y N 6.198 126.506 120.300 0.013 0.000 2.304 792 Y HA 0.593 5.145 4.550 0.003 0.000 0.328 792 Y C -0.714 175.197 175.900 0.017 0.000 1.123 792 Y CA -0.477 57.630 58.100 0.013 0.000 1.218 792 Y CB 0.971 39.437 38.460 0.010 0.000 1.207 792 Y HN 0.651 nan 8.280 nan 0.000 0.495 793 I N 5.841 125.960 120.570 -0.753 0.000 2.619 793 I HA 0.561 4.733 4.170 0.003 0.000 0.292 793 I C -1.518 174.205 176.117 -0.657 0.000 1.100 793 I CA -0.346 60.641 61.300 -0.521 0.000 1.043 793 I CB 1.694 39.562 38.000 -0.220 0.000 1.239 793 I HN 0.778 nan 8.210 nan 0.000 0.420 794 S N 5.671 121.155 115.700 -0.361 0.000 2.546 794 S HA 0.697 5.170 4.470 0.003 0.000 0.274 794 S C -1.305 173.260 174.600 -0.058 0.000 1.121 794 S CA -0.667 57.416 58.200 -0.195 0.000 0.887 794 S CB 1.596 64.750 63.200 -0.077 0.000 1.094 794 S HN 0.677 nan 8.310 nan 0.000 0.474 795 C N 2.257 121.540 119.300 -0.028 0.000 2.396 795 C HA 0.823 5.285 4.460 0.003 0.000 0.321 795 C C -0.151 174.852 174.990 0.022 0.000 1.233 795 C CA -0.333 58.692 59.018 0.013 0.000 1.440 795 C CB 1.139 28.883 27.740 0.005 0.000 2.110 795 C HN 0.972 nan 8.230 nan 0.000 0.473 796 T N 4.945 119.528 114.554 0.048 0.000 2.786 796 T HA 0.553 4.905 4.350 0.003 0.000 0.283 796 T C -0.434 174.298 174.700 0.053 0.000 0.992 796 T CA -0.258 61.855 62.100 0.022 0.000 0.954 796 T CB 0.817 69.677 68.868 -0.012 0.000 0.934 796 T HN 0.563 nan 8.240 nan 0.000 0.440 797 M N 5.193 124.810 119.600 0.028 0.000 2.022 797 M HA 0.272 4.755 4.480 0.003 0.000 0.298 797 M C -1.952 174.356 176.300 0.013 0.000 0.909 797 M CA -2.082 53.254 55.300 0.060 0.000 0.914 797 M CB 2.593 35.224 32.600 0.051 0.000 1.486 797 M HN 0.271 nan 8.290 nan 0.000 0.415 798 P HA 0.010 nan 4.420 nan 0.000 0.245 798 P C -0.004 177.297 177.300 0.001 0.000 1.212 798 P CA 0.608 63.668 63.100 -0.066 0.000 0.774 798 P CB 0.226 31.795 31.700 -0.219 0.000 0.999 799 S N -0.938 114.796 115.700 0.056 0.000 2.539 799 S HA 0.344 4.816 4.470 0.003 0.000 0.185 799 S C -0.205 174.442 174.600 0.078 0.000 1.181 799 S CA -0.640 57.600 58.200 0.067 0.000 1.216 799 S CB -1.140 62.115 63.200 0.092 0.000 1.476 799 S HN -0.082 nan 8.310 nan 0.000 0.395 800 I N 2.275 122.888 120.570 0.073 0.000 2.347 800 I HA 0.199 4.371 4.170 0.003 0.000 0.294 800 I C 0.084 176.270 176.117 0.114 0.000 1.090 800 I CA -0.035 61.330 61.300 0.108 0.000 1.314 800 I CB 0.496 38.551 38.000 0.092 0.000 1.423 800 I HN 0.415 nan 8.210 nan 0.000 0.503 801 E N 7.353 127.647 120.200 0.158 0.000 2.044 801 E HA 0.584 4.936 4.350 0.003 0.000 0.282 801 E C -0.628 176.011 176.600 0.065 0.000 1.031 801 E CA -0.043 56.422 56.400 0.108 0.000 0.824 801 E CB 1.548 31.317 29.700 0.114 0.000 1.076 801 E HN 0.478 nan 8.360 nan 0.000 0.395 802 I N 1.503 122.060 120.570 -0.022 0.000 3.093 802 I HA 0.706 4.878 4.170 0.003 0.000 0.308 802 I C -0.891 175.156 176.117 -0.118 0.000 1.303 802 I CA -0.589 60.627 61.300 -0.140 0.000 0.975 802 I CB 2.243 40.178 38.000 -0.109 0.000 1.286 802 I HN 0.583 nan 8.210 nan 0.000 0.459 803 G N 0.365 109.071 108.800 -0.157 0.000 2.673 803 G HA2 0.442 4.404 3.960 0.003 0.000 0.292 803 G HA3 0.442 4.404 3.960 0.003 0.000 0.292 803 G C -0.481 174.343 174.900 -0.125 0.000 1.450 803 G CA 0.253 45.280 45.100 -0.122 0.000 0.837 803 G HN 0.611 nan 8.290 nan 0.000 0.505 804 T N -2.627 111.863 114.554 -0.107 0.000 3.084 804 T HA 0.498 4.850 4.350 0.003 0.000 0.270 804 T C 0.009 174.657 174.700 -0.085 0.000 1.008 804 T CA -0.051 61.993 62.100 -0.094 0.000 0.900 804 T CB 0.303 69.122 68.868 -0.081 0.000 1.084 804 T HN 0.671 nan 8.240 nan 0.000 0.538 805 V N 0.645 120.503 119.914 -0.092 0.000 2.841 805 V HA 0.827 4.949 4.120 0.003 0.000 0.310 805 V C 0.587 176.639 176.094 -0.071 0.000 1.090 805 V CA -0.038 62.213 62.300 -0.082 0.000 0.930 805 V CB 1.040 32.801 31.823 -0.104 0.000 1.014 805 V HN 0.869 nan 8.190 nan 0.000 0.425 806 G N 2.364 111.133 108.800 -0.053 0.000 2.730 806 G HA2 0.435 4.397 3.960 0.003 0.000 0.686 806 G HA3 0.435 4.397 3.960 0.003 0.000 0.686 806 G C 0.534 175.410 174.900 -0.041 0.000 1.343 806 G CA -0.108 44.967 45.100 -0.041 0.000 0.826 806 G HN 2.416 nan 8.290 nan 0.000 0.582 807 G N -0.190 108.593 108.800 -0.028 0.000 2.596 807 G HA2 0.143 4.105 3.960 0.003 0.000 0.295 807 G HA3 0.143 4.105 3.960 0.003 0.000 0.295 807 G C 1.979 176.865 174.900 -0.024 0.000 1.240 807 G CA 2.042 47.127 45.100 -0.024 0.000 0.985 807 G HN 2.529 nan 8.290 nan 0.000 0.555 808 G N -0.561 108.223 108.800 -0.026 0.000 2.559 808 G HA2 0.167 4.130 3.960 0.003 0.000 0.216 808 G HA3 0.167 4.130 3.960 0.003 0.000 0.216 808 G C 1.831 176.712 174.900 -0.032 0.000 1.126 808 G CA 2.261 47.349 45.100 -0.021 0.000 0.778 808 G HN 1.927 nan 8.290 nan 0.000 0.543 809 T N -2.039 112.487 114.554 -0.047 0.000 3.118 809 T HA 0.021 4.374 4.350 0.003 0.000 0.260 809 T C 1.852 176.526 174.700 -0.044 0.000 1.139 809 T CA 0.671 62.739 62.100 -0.052 0.000 1.085 809 T CB -0.186 68.641 68.868 -0.067 0.000 0.934 809 T HN 0.110 nan 8.240 nan 0.000 0.518 810 N N 0.903 119.581 118.700 -0.038 0.000 2.457 810 N HA 0.178 4.920 4.740 0.003 0.000 0.180 810 N C 0.334 175.818 175.510 -0.044 0.000 1.050 810 N CA 0.214 53.242 53.050 -0.037 0.000 0.906 810 N CB -0.127 38.343 38.487 -0.029 0.000 0.968 810 N HN 0.525 nan 8.380 nan 0.000 0.445 811 L N 1.104 122.302 121.223 -0.040 0.000 2.371 811 L HA 0.198 4.540 4.340 0.003 0.000 0.272 811 L C 1.852 178.682 176.870 -0.066 0.000 1.124 811 L CA -0.433 54.375 54.840 -0.054 0.000 0.816 811 L CB 1.121 43.170 42.059 -0.016 0.000 1.129 811 L HN -0.088 nan 8.230 nan 0.000 0.448 812 L N 2.404 123.567 121.223 -0.100 0.000 2.012 812 L HA -0.141 4.201 4.340 0.003 0.000 0.210 812 L C -0.364 176.462 176.870 -0.072 0.000 1.073 812 L CA 1.558 56.342 54.840 -0.093 0.000 0.748 812 L CB -1.510 40.475 42.059 -0.123 0.000 0.891 812 L HN 0.597 nan 8.230 nan 0.000 0.431 813 P HA -0.171 nan 4.420 nan 0.000 0.216 813 P C 1.432 178.715 177.300 -0.029 0.000 1.153 813 P CA 1.061 64.133 63.100 -0.046 0.000 0.848 813 P CB -0.058 31.622 31.700 -0.034 0.000 0.787 814 Q N -0.240 119.544 119.800 -0.026 0.000 2.172 814 Q HA -0.134 4.208 4.340 0.003 0.000 0.200 814 Q C 2.015 177.997 176.000 -0.030 0.000 0.964 814 Q CA 1.303 57.092 55.803 -0.024 0.000 0.855 814 Q CB -1.134 27.590 28.738 -0.023 0.000 0.918 814 Q HN 0.454 nan 8.270 nan 0.000 0.444 815 Q N 0.682 120.461 119.800 -0.036 0.000 2.170 815 Q HA -0.034 4.308 4.340 0.003 0.000 0.203 815 Q C 2.108 178.092 176.000 -0.026 0.000 0.976 815 Q CA 1.308 57.090 55.803 -0.034 0.000 0.858 815 Q CB -0.187 28.528 28.738 -0.039 0.000 0.907 815 Q HN 0.490 nan 8.270 nan 0.000 0.433 816 A N 0.263 123.067 122.820 -0.026 0.000 1.902 816 A HA -0.198 4.124 4.320 0.003 0.000 0.217 816 A C 2.289 179.868 177.584 -0.009 0.000 1.181 816 A CA 1.305 53.331 52.037 -0.019 0.000 0.623 816 A CB -0.896 18.091 19.000 -0.022 0.000 0.818 816 A HN 0.482 nan 8.150 nan 0.000 0.443 817 C N -0.872 118.423 119.300 -0.009 0.000 2.440 817 C HA 0.016 4.478 4.460 0.003 0.000 0.278 817 C C 2.632 177.622 174.990 -0.000 0.000 1.295 817 C CA 0.865 59.883 59.018 -0.001 0.000 1.738 817 C CB -1.468 26.271 27.740 -0.001 0.000 1.987 817 C HN 0.617 nan 8.230 nan 0.000 0.492 818 L N 0.090 121.305 121.223 -0.012 0.000 2.056 818 L HA -0.199 4.143 4.340 0.003 0.000 0.207 818 L C 2.748 179.620 176.870 0.003 0.000 1.078 818 L CA 1.466 56.297 54.840 -0.015 0.000 0.749 818 L CB -0.676 41.365 42.059 -0.031 0.000 0.901 818 L HN 0.421 nan 8.230 nan 0.000 0.433 819 Q N -0.648 119.153 119.800 0.002 0.000 2.124 819 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 819 Q C 2.339 178.355 176.000 0.027 0.000 0.977 819 Q CA 1.454 57.263 55.803 0.011 0.000 0.850 819 Q CB -0.123 28.615 28.738 0.001 0.000 0.901 819 Q HN 0.484 nan 8.270 nan 0.000 0.429 820 M N -0.035 119.582 119.600 0.028 0.000 2.195 820 M HA -0.218 4.264 4.480 0.003 0.000 0.260 820 M C 1.536 177.887 176.300 0.085 0.000 1.066 820 M CA 1.407 56.733 55.300 0.044 0.000 1.089 820 M CB -0.039 32.585 32.600 0.039 0.000 1.377 820 M HN 0.233 nan 8.290 nan 0.000 0.411 821 L N -1.423 119.857 121.223 0.095 0.000 2.567 821 L HA 0.213 4.555 4.340 0.003 0.000 0.225 821 L C 1.247 178.235 176.870 0.196 0.000 1.119 821 L CA 0.144 55.090 54.840 0.177 0.000 0.871 821 L CB -0.141 41.959 42.059 0.068 0.000 1.036 821 L HN 0.543 nan 8.230 nan 0.000 0.459 822 G N 0.988 109.852 108.800 0.107 0.000 2.176 822 G HA2 -0.252 3.710 3.960 0.003 0.000 0.252 822 G HA3 -0.252 3.710 3.960 0.003 0.000 0.252 822 G C 0.545 175.485 174.900 0.066 0.000 1.024 822 G CA 0.397 45.549 45.100 0.087 0.000 0.755 822 G HN 0.371 nan 8.290 nan 0.000 0.507 823 V N -3.426 116.509 119.914 0.036 0.000 3.166 823 V HA 0.488 4.610 4.120 0.003 0.000 0.332 823 V C 0.654 176.738 176.094 -0.017 0.000 1.434 823 V CA 0.349 62.652 62.300 0.005 0.000 1.121 823 V CB 0.876 32.688 31.823 -0.019 0.000 1.062 823 V HN 0.416 nan 8.190 nan 0.000 0.489 824 Q N 2.078 121.870 119.800 -0.013 0.000 2.337 824 Q HA 0.456 4.798 4.340 0.003 0.000 0.270 824 Q C 0.805 176.788 176.000 -0.029 0.000 1.002 824 Q CA 1.848 57.636 55.803 -0.025 0.000 0.888 824 Q CB 0.958 29.684 28.738 -0.019 0.000 1.222 824 Q HN 1.172 nan 8.270 nan 0.000 0.400 825 G N 2.627 111.402 108.800 -0.041 0.000 2.697 825 G HA2 -0.198 3.764 3.960 0.003 0.000 0.240 825 G HA3 -0.198 3.764 3.960 0.003 0.000 0.240 825 G C -0.545 174.322 174.900 -0.055 0.000 1.346 825 G CA -0.235 44.838 45.100 -0.045 0.000 0.887 825 G HN 1.043 nan 8.290 nan 0.000 0.569 826 A N -1.289 121.497 122.820 -0.056 0.000 2.407 826 A HA 0.509 4.831 4.320 0.003 0.000 0.248 826 A C 0.817 178.378 177.584 -0.038 0.000 1.082 826 A CA 0.765 52.759 52.037 -0.071 0.000 0.785 826 A CB 0.774 19.731 19.000 -0.072 0.000 1.020 826 A HN 2.259 nan 8.150 nan 0.000 0.489 827 C N 4.529 123.805 119.300 -0.040 0.000 2.176 827 C HA 0.355 4.817 4.460 0.003 0.000 0.329 827 C C 1.731 176.729 174.990 0.013 0.000 1.113 827 C CA -0.714 58.298 59.018 -0.010 0.000 1.562 827 C CB -1.581 26.152 27.740 -0.011 0.000 2.040 827 C HN 1.010 nan 8.230 nan 0.000 0.460 828 K N 2.198 122.614 120.400 0.026 0.000 2.044 828 K HA -0.173 4.150 4.320 0.003 0.000 0.210 828 K C 0.726 177.360 176.600 0.056 0.000 1.049 828 K CA 2.031 58.348 56.287 0.050 0.000 0.927 828 K CB -0.127 32.397 32.500 0.039 0.000 0.713 828 K HN 0.566 nan 8.250 nan 0.000 0.443 829 D N 0.248 120.672 120.400 0.040 0.000 2.355 829 D HA -0.012 4.630 4.640 0.003 0.000 0.218 829 D C -0.046 176.279 176.300 0.041 0.000 1.004 829 D CA 0.583 54.606 54.000 0.039 0.000 0.880 829 D CB 0.068 40.886 40.800 0.029 0.000 0.911 829 D HN 0.207 nan 8.370 nan 0.000 0.528 830 N N 0.240 118.965 118.700 0.042 0.000 2.732 830 N HA 0.135 4.877 4.740 0.003 0.000 0.230 830 N C -2.956 172.575 175.510 0.035 0.000 1.487 830 N CA -1.289 51.785 53.050 0.040 0.000 0.765 830 N CB 0.864 39.368 38.487 0.029 0.000 1.384 830 N HN -0.271 nan 8.380 nan 0.000 0.530 831 P HA 0.137 nan 4.420 nan 0.000 0.257 831 P C 0.898 178.191 177.300 -0.011 0.000 1.162 831 P CA 1.309 64.424 63.100 0.025 0.000 0.762 831 P CB 0.381 32.176 31.700 0.159 0.000 0.753 832 G N 3.041 111.799 108.800 -0.070 0.000 2.232 832 G HA2 -0.273 3.689 3.960 0.003 0.000 0.226 832 G HA3 -0.273 3.689 3.960 0.003 0.000 0.226 832 G C 1.207 176.086 174.900 -0.035 0.000 0.996 832 G CA 0.317 45.383 45.100 -0.058 0.000 0.626 832 G HN 0.487 nan 8.290 nan 0.000 0.509 833 E N 1.079 121.267 120.200 -0.019 0.000 2.153 833 E HA -0.021 4.331 4.350 0.003 0.000 0.194 833 E C 2.295 178.886 176.600 -0.015 0.000 0.988 833 E CA 1.691 58.086 56.400 -0.008 0.000 0.811 833 E CB -0.225 29.479 29.700 0.007 0.000 0.746 833 E HN 0.527 nan 8.360 nan 0.000 0.466 834 N N -0.190 118.493 118.700 -0.028 0.000 2.142 834 N HA -0.078 4.664 4.740 0.003 0.000 0.186 834 N C 1.523 177.004 175.510 -0.049 0.000 1.023 834 N CA 1.446 54.477 53.050 -0.032 0.000 0.852 834 N CB -0.510 37.954 38.487 -0.039 0.000 0.998 834 N HN 0.239 nan 8.380 nan 0.000 0.424 835 A N 1.325 124.109 122.820 -0.060 0.000 1.933 835 A HA -0.085 4.237 4.320 0.003 0.000 0.218 835 A C 2.242 179.796 177.584 -0.051 0.000 1.175 835 A CA 1.099 53.097 52.037 -0.065 0.000 0.628 835 A CB -0.355 18.602 19.000 -0.071 0.000 0.814 835 A HN 0.222 nan 8.150 nan 0.000 0.444 836 R N -1.179 119.298 120.500 -0.037 0.000 2.075 836 R HA -0.153 4.189 4.340 0.003 0.000 0.232 836 R C 2.481 178.758 176.300 -0.039 0.000 1.126 836 R CA 1.565 57.649 56.100 -0.028 0.000 0.963 836 R CB -0.245 30.047 30.300 -0.014 0.000 0.858 836 R HN 0.617 nan 8.270 nan 0.000 0.435 837 Q N 1.020 120.795 119.800 -0.042 0.000 2.084 837 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 837 Q C 1.875 177.792 176.000 -0.138 0.000 0.978 837 Q CA 1.331 57.095 55.803 -0.065 0.000 0.844 837 Q CB -0.262 28.462 28.738 -0.023 0.000 0.898 837 Q HN 0.218 nan 8.270 nan 0.000 0.426 838 L N 0.097 121.252 121.223 -0.113 0.000 2.083 838 L HA -0.001 4.341 4.340 0.003 0.000 0.209 838 L C 2.066 178.877 176.870 -0.099 0.000 1.083 838 L CA 2.185 56.949 54.840 -0.128 0.000 0.752 838 L CB -1.127 40.872 42.059 -0.099 0.000 0.899 838 L HN 0.261 nan 8.230 nan 0.000 0.433 839 A N -0.551 122.231 122.820 -0.062 0.000 1.933 839 A HA -0.186 4.137 4.320 0.003 0.000 0.218 839 A C 2.391 179.948 177.584 -0.044 0.000 1.175 839 A CA 1.536 53.557 52.037 -0.026 0.000 0.628 839 A CB -0.484 18.510 19.000 -0.010 0.000 0.814 839 A HN 0.489 nan 8.150 nan 0.000 0.444 840 R N -0.584 119.873 120.500 -0.072 0.000 2.075 840 R HA -0.021 4.321 4.340 0.003 0.000 0.232 840 R C 1.986 178.212 176.300 -0.123 0.000 1.126 840 R CA 1.486 57.541 56.100 -0.076 0.000 0.963 840 R CB -0.522 29.740 30.300 -0.063 0.000 0.858 840 R HN 0.567 nan 8.270 nan 0.000 0.435 841 I N 0.458 120.894 120.570 -0.223 0.000 2.226 841 I HA -0.254 3.918 4.170 0.003 0.000 0.245 841 I C 2.340 178.373 176.117 -0.140 0.000 1.100 841 I CA 1.091 62.216 61.300 -0.292 0.000 1.374 841 I CB -0.244 37.468 38.000 -0.480 0.000 1.057 841 I HN -0.047 nan 8.210 nan 0.000 0.413 842 V N 0.017 119.880 119.914 -0.086 0.000 2.295 842 V HA -0.355 3.767 4.120 0.003 0.000 0.246 842 V C 2.582 178.654 176.094 -0.037 0.000 1.049 842 V CA 2.026 64.308 62.300 -0.030 0.000 1.024 842 V CB -0.516 31.331 31.823 0.042 0.000 0.648 842 V HN 0.643 nan 8.190 nan 0.000 0.447 843 C N 0.797 120.077 119.300 -0.033 0.000 2.425 843 C HA -0.065 4.398 4.460 0.003 0.000 0.277 843 C C 2.914 177.886 174.990 -0.030 0.000 1.280 843 C CA 0.934 59.937 59.018 -0.025 0.000 1.744 843 C CB -1.547 26.184 27.740 -0.016 0.000 1.989 843 C HN 0.657 nan 8.230 nan 0.000 0.491 844 G N -0.618 108.160 108.800 -0.037 0.000 2.402 844 G HA2 -0.130 3.832 3.960 0.003 0.000 0.216 844 G HA3 -0.130 3.832 3.960 0.003 0.000 0.216 844 G C 1.769 176.657 174.900 -0.021 0.000 1.162 844 G CA 1.515 46.601 45.100 -0.024 0.000 0.777 844 G HN 0.536 nan 8.290 nan 0.000 0.539 845 T N 0.856 115.390 114.554 -0.033 0.000 2.821 845 T HA -0.064 4.288 4.350 0.003 0.000 0.267 845 T C 2.509 177.181 174.700 -0.046 0.000 1.046 845 T CA 0.971 63.053 62.100 -0.029 0.000 1.139 845 T CB -0.142 68.705 68.868 -0.035 0.000 0.871 845 T HN 0.050 nan 8.240 nan 0.000 0.454 846 V N 1.697 121.576 119.914 -0.059 0.000 2.295 846 V HA -0.189 3.933 4.120 0.003 0.000 0.246 846 V C 2.453 178.520 176.094 -0.045 0.000 1.049 846 V CA 1.809 64.060 62.300 -0.081 0.000 1.024 846 V CB -0.558 31.224 31.823 -0.068 0.000 0.648 846 V HN 0.482 nan 8.190 nan 0.000 0.447 847 M N -0.200 119.384 119.600 -0.027 0.000 2.117 847 M HA -0.181 4.301 4.480 0.003 0.000 0.262 847 M C 2.145 178.443 176.300 -0.004 0.000 1.065 847 M CA 2.204 57.494 55.300 -0.017 0.000 1.114 847 M CB -0.285 32.297 32.600 -0.030 0.000 1.361 847 M HN 0.357 nan 8.290 nan 0.000 0.408 848 A N 0.016 122.835 122.820 -0.002 0.000 1.902 848 A HA -0.077 4.245 4.320 0.003 0.000 0.217 848 A C 2.259 179.866 177.584 0.038 0.000 1.181 848 A CA 1.880 53.925 52.037 0.013 0.000 0.623 848 A CB -1.645 17.363 19.000 0.014 0.000 0.818 848 A HN 0.635 nan 8.150 nan 0.000 0.443 849 G N -0.676 108.143 108.800 0.031 0.000 2.408 849 G HA2 -0.161 3.801 3.960 0.003 0.000 0.217 849 G HA3 -0.161 3.801 3.960 0.003 0.000 0.217 849 G C 1.409 176.472 174.900 0.272 0.000 1.150 849 G CA 0.922 46.092 45.100 0.115 0.000 0.776 849 G HN 0.481 nan 8.290 nan 0.000 0.542 850 E N 0.373 120.658 120.200 0.141 0.000 2.077 850 E HA -0.030 4.322 4.350 0.003 0.000 0.193 850 E C 2.638 179.285 176.600 0.079 0.000 0.989 850 E CA 0.317 56.801 56.400 0.141 0.000 0.800 850 E CB -0.404 29.340 29.700 0.073 0.000 0.746 850 E HN 0.397 nan 8.360 nan 0.000 0.452 851 L N 0.658 121.909 121.223 0.048 0.000 2.012 851 L HA -0.226 4.116 4.340 0.003 0.000 0.210 851 L C 2.729 179.614 176.870 0.024 0.000 1.073 851 L CA 1.384 56.239 54.840 0.024 0.000 0.748 851 L CB -0.346 41.720 42.059 0.011 0.000 0.891 851 L HN 0.125 nan 8.230 nan 0.000 0.431 852 S N -0.353 115.371 115.700 0.039 0.000 2.345 852 S HA -0.193 4.279 4.470 0.003 0.000 0.220 852 S C 1.859 176.457 174.600 -0.004 0.000 1.031 852 S CA 1.461 59.676 58.200 0.025 0.000 0.996 852 S CB -0.262 62.962 63.200 0.041 0.000 0.882 852 S HN 0.307 nan 8.310 nan 0.000 0.445 853 L N 1.640 122.851 121.223 -0.022 0.000 2.046 853 L HA 0.035 4.377 4.340 0.003 0.000 0.208 853 L C 2.206 179.026 176.870 -0.083 0.000 1.077 853 L CA 1.853 56.615 54.840 -0.130 0.000 0.747 853 L CB -0.693 41.120 42.059 -0.410 0.000 0.896 853 L HN 0.294 nan 8.230 nan 0.000 0.432 854 M N -0.493 119.084 119.600 -0.038 0.000 2.159 854 M HA -0.130 4.352 4.480 0.003 0.000 0.263 854 M C 2.409 178.699 176.300 -0.018 0.000 1.063 854 M CA 1.729 57.016 55.300 -0.022 0.000 1.110 854 M CB -1.708 30.892 32.600 0.002 0.000 1.374 854 M HN 0.463 nan 8.290 nan 0.000 0.411 855 A N 0.150 122.963 122.820 -0.012 0.000 1.898 855 A HA 0.027 4.349 4.320 0.003 0.000 0.216 855 A C 2.436 180.011 177.584 -0.015 0.000 1.181 855 A CA 2.027 54.058 52.037 -0.009 0.000 0.620 855 A CB -0.889 18.110 19.000 -0.003 0.000 0.819 855 A HN 0.470 nan 8.150 nan 0.000 0.442 856 A N -0.335 122.470 122.820 -0.025 0.000 1.933 856 A HA -0.021 4.301 4.320 0.003 0.000 0.218 856 A C 2.160 179.725 177.584 -0.031 0.000 1.175 856 A CA 1.476 53.495 52.037 -0.029 0.000 0.628 856 A CB -0.549 18.427 19.000 -0.040 0.000 0.814 856 A HN 0.474 nan 8.150 nan 0.000 0.444 857 L N -1.012 120.188 121.223 -0.038 0.000 2.072 857 L HA -0.134 4.208 4.340 0.003 0.000 0.205 857 L C 3.073 179.930 176.870 -0.021 0.000 1.079 857 L CA 0.953 55.773 54.840 -0.034 0.000 0.752 857 L CB -0.503 41.532 42.059 -0.041 0.000 0.906 857 L HN 0.425 nan 8.230 nan 0.000 0.436 858 A N -0.017 122.793 122.820 -0.016 0.000 1.930 858 A HA -0.110 4.212 4.320 0.003 0.000 0.217 858 A C 2.492 180.071 177.584 -0.008 0.000 1.175 858 A CA 1.643 53.675 52.037 -0.009 0.000 0.627 858 A CB -0.557 18.440 19.000 -0.004 0.000 0.815 858 A HN 0.390 nan 8.150 nan 0.000 0.443 859 A N -1.320 121.495 122.820 -0.009 0.000 1.872 859 A HA 0.427 4.749 4.320 0.003 0.000 0.214 859 A C 1.734 179.312 177.584 -0.009 0.000 1.187 859 A CA 1.732 53.765 52.037 -0.008 0.000 0.614 859 A CB -1.112 17.884 19.000 -0.008 0.000 0.826 859 A HN 2.182 nan 8.150 nan 0.000 0.442 860 G N 0.000 108.793 108.800 -0.012 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925