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 1dq8_1_B DATA FIRST_RESID 461 DATA SEQUENCE FLSDAEIIQL VNAKHIPAYK LETLIETHER GVSIRRQLLS KKLSEPSSLQ DATA SEQUENCE YLPYRDYNYS LVMGACCENV IGYMPIPVGV AGPLCLDEKE FQVPMATTEG DATA SEQUENCE CLVASTNRGC RAIGLGGGAS SRVLADGMTR GPVVRLPRAC DSAEVKAWLE DATA SEQUENCE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG RNLYIRFQSR SGDAMGMNMI DATA SEQUENCE SKGTEKALSK LHEYFPEMQI LAVSGNYCTD KKPAAINWIE GRGKSVVCEA DATA SEQUENCE VIPAKVVREV LKTTTEAMIE VNINKNLVGS AMAGSIGGYN AHAANIVTAI DATA SEQUENCE YIACGQDAAQ NVGSSNCITL MEASGPTNED LYISCTMPSI EIGTVGGGTN DATA SEQUENCE LLPQQACLQM LGVQGACKDN PGENARQLAR IVCGTVMAGE LSLMAALAAG DATA SEQUENCE HLVKS 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 461 F HA 0.000 nan 4.527 nan 0.000 0.279 461 F C 0.000 175.793 175.800 -0.012 0.000 0.967 461 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 461 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 462 L N 1.105 122.169 121.223 -0.264 0.000 2.322 462 L HA 0.722 5.078 4.340 0.027 0.000 0.252 462 L C -0.051 176.675 176.870 -0.240 0.000 1.055 462 L CA -1.148 53.516 54.840 -0.293 0.000 0.849 462 L CB 2.433 44.405 42.059 -0.146 0.000 1.446 462 L HN 0.293 nan 8.230 nan 0.000 0.416 463 S N -2.208 113.375 115.700 -0.195 0.000 2.654 463 S HA 0.259 4.745 4.470 0.027 0.000 0.283 463 S C 0.082 174.631 174.600 -0.086 0.000 1.180 463 S CA -0.699 57.422 58.200 -0.133 0.000 1.021 463 S CB 1.668 64.795 63.200 -0.123 0.000 1.018 463 S HN 0.574 nan 8.310 nan 0.000 0.532 464 D N 1.757 122.121 120.400 -0.059 0.000 2.133 464 D HA -0.088 4.569 4.640 0.027 0.000 0.195 464 D C 2.168 178.439 176.300 -0.048 0.000 0.997 464 D CA 1.955 55.929 54.000 -0.044 0.000 0.840 464 D CB -0.745 40.036 40.800 -0.031 0.000 0.947 464 D HN 0.725 nan 8.370 nan 0.000 0.452 465 A N 0.895 123.685 122.820 -0.051 0.000 1.883 465 A HA -0.233 4.104 4.320 0.027 0.000 0.217 465 A C 2.073 179.627 177.584 -0.051 0.000 1.186 465 A CA 1.632 53.641 52.037 -0.047 0.000 0.624 465 A CB -0.545 18.427 19.000 -0.045 0.000 0.822 465 A HN 0.234 nan 8.150 nan 0.000 0.444 466 E N -0.331 119.831 120.200 -0.065 0.000 2.077 466 E HA -0.153 4.214 4.350 0.027 0.000 0.193 466 E C 1.921 178.484 176.600 -0.061 0.000 0.989 466 E CA 1.250 57.610 56.400 -0.068 0.000 0.800 466 E CB -0.324 29.322 29.700 -0.090 0.000 0.746 466 E HN 0.718 nan 8.360 nan 0.000 0.452 467 I N 1.038 121.572 120.570 -0.060 0.000 2.286 467 I HA -0.269 3.917 4.170 0.027 0.000 0.248 467 I C 2.402 178.495 176.117 -0.040 0.000 1.115 467 I CA 0.996 62.266 61.300 -0.050 0.000 1.392 467 I CB -0.281 37.692 38.000 -0.045 0.000 1.065 467 I HN 0.111 nan 8.210 nan 0.000 0.418 468 I N 0.387 120.934 120.570 -0.039 0.000 2.179 468 I HA -0.316 3.870 4.170 0.027 0.000 0.242 468 I C 2.687 178.791 176.117 -0.023 0.000 1.088 468 I CA 1.384 62.665 61.300 -0.032 0.000 1.357 468 I CB -0.304 37.676 38.000 -0.034 0.000 1.051 468 I HN 0.262 nan 8.210 nan 0.000 0.409 469 Q N 0.726 120.510 119.800 -0.026 0.000 2.170 469 Q HA -0.188 4.168 4.340 0.027 0.000 0.203 469 Q C 1.954 177.952 176.000 -0.005 0.000 0.976 469 Q CA 1.571 57.364 55.803 -0.017 0.000 0.858 469 Q CB -0.153 28.569 28.738 -0.026 0.000 0.907 469 Q HN 0.305 nan 8.270 nan 0.000 0.433 470 L N -1.076 120.133 121.223 -0.023 0.000 2.156 470 L HA -0.055 4.301 4.340 0.027 0.000 0.208 470 L C 2.009 178.908 176.870 0.049 0.000 1.095 470 L CA 1.077 55.900 54.840 -0.030 0.000 0.770 470 L CB -0.498 41.515 42.059 -0.076 0.000 0.914 470 L HN 0.119 nan 8.230 nan 0.000 0.439 471 V N -0.590 119.337 119.914 0.021 0.000 2.346 471 V HA -0.183 3.953 4.120 0.027 0.000 0.244 471 V C 2.272 178.379 176.094 0.023 0.000 1.037 471 V CA 1.251 63.563 62.300 0.019 0.000 1.029 471 V CB -0.644 31.169 31.823 -0.018 0.000 0.663 471 V HN 0.436 nan 8.190 nan 0.000 0.454 472 N N 1.028 119.737 118.700 0.015 0.000 2.091 472 N HA -0.131 4.626 4.740 0.027 0.000 0.193 472 N C 1.014 176.535 175.510 0.018 0.000 1.021 472 N CA 1.565 54.620 53.050 0.008 0.000 0.862 472 N CB -0.360 38.129 38.487 0.004 0.000 1.018 472 N HN 0.494 nan 8.380 nan 0.000 0.429 473 A N 2.153 125.013 122.820 0.066 0.000 2.437 473 A HA 0.114 4.451 4.320 0.027 0.000 0.303 473 A C 0.013 177.603 177.584 0.011 0.000 1.324 473 A CA -0.523 51.559 52.037 0.074 0.000 0.983 473 A CB 0.130 19.256 19.000 0.209 0.000 1.142 473 A HN -0.012 nan 8.150 nan 0.000 0.541 474 K N 2.977 123.308 120.400 -0.115 0.000 2.149 474 K HA -0.179 4.157 4.320 0.027 0.000 0.244 474 K C -0.126 176.277 176.600 -0.329 0.000 1.369 474 K CA 1.199 57.383 56.287 -0.172 0.000 1.368 474 K CB -0.769 31.634 32.500 -0.162 0.000 0.757 474 K HN 0.897 nan 8.250 nan 0.000 0.494 475 H N -0.391 118.649 119.070 -0.049 0.000 2.627 475 H HA 0.206 4.779 4.556 0.027 0.000 0.211 475 H C 1.008 176.296 175.328 -0.066 0.000 0.873 475 H CA -0.151 55.868 56.048 -0.048 0.000 0.969 475 H CB 0.629 30.368 29.762 -0.039 0.000 1.328 475 H HN 0.233 nan 8.280 nan 0.000 0.423 476 I N 0.260 120.854 120.570 0.040 0.000 4.081 476 I HA 0.221 4.407 4.170 0.027 0.000 0.333 476 I C -2.108 173.918 176.117 -0.152 0.000 1.413 476 I CA -1.248 60.025 61.300 -0.045 0.000 1.110 476 I CB -0.715 37.266 38.000 -0.032 0.000 1.082 476 I HN -0.089 nan 8.210 nan 0.000 0.402 477 P HA -0.237 nan 4.420 nan 0.000 0.218 477 P C 1.330 178.397 177.300 -0.389 0.000 1.008 477 P CA 1.182 64.091 63.100 -0.319 0.000 0.795 477 P CB 0.230 31.639 31.700 -0.485 0.000 0.655 478 A N 4.744 127.448 122.820 -0.194 0.000 1.968 478 A HA -0.311 4.025 4.320 0.027 0.000 0.227 478 A C 1.773 179.320 177.584 -0.062 0.000 1.381 478 A CA 2.779 54.761 52.037 -0.092 0.000 0.697 478 A CB -1.828 17.169 19.000 -0.005 0.000 0.836 478 A HN 0.752 nan 8.150 nan 0.000 0.497 479 Y N -1.498 118.799 120.300 -0.005 0.000 2.574 479 Y HA 0.163 4.730 4.550 0.027 0.000 0.294 479 Y C 1.546 177.449 175.900 0.005 0.000 1.142 479 Y CA 1.119 59.217 58.100 -0.002 0.000 1.314 479 Y CB -0.336 38.124 38.460 -0.000 0.000 0.991 479 Y HN 0.263 nan 8.280 nan 0.000 0.555 480 K N 0.686 120.977 120.400 -0.181 0.000 2.387 480 K HA 0.211 4.547 4.320 0.027 0.000 0.198 480 K C 1.357 177.937 176.600 -0.034 0.000 1.022 480 K CA -0.030 56.209 56.287 -0.079 0.000 1.128 480 K CB 0.089 32.485 32.500 -0.173 0.000 0.853 480 K HN 0.386 nan 8.250 nan 0.000 0.523 481 L N 0.973 122.179 121.223 -0.028 0.000 1.990 481 L HA -0.256 4.101 4.340 0.027 0.000 0.213 481 L C 1.682 178.564 176.870 0.021 0.000 1.072 481 L CA 1.556 56.389 54.840 -0.011 0.000 0.755 481 L CB -0.328 41.722 42.059 -0.016 0.000 0.889 481 L HN 0.178 nan 8.230 nan 0.000 0.432 482 E N -0.659 119.575 120.200 0.056 0.000 2.265 482 E HA -0.153 4.214 4.350 0.027 0.000 0.196 482 E C 2.016 178.667 176.600 0.086 0.000 0.996 482 E CA 1.286 57.752 56.400 0.109 0.000 0.832 482 E CB -0.268 29.555 29.700 0.204 0.000 0.756 482 E HN 0.366 nan 8.360 nan 0.000 0.491 483 T N 0.073 114.664 114.554 0.061 0.000 2.915 483 T HA -0.062 4.305 4.350 0.027 0.000 0.269 483 T C 1.253 175.968 174.700 0.025 0.000 1.071 483 T CA 0.858 62.987 62.100 0.047 0.000 1.132 483 T CB 0.036 68.928 68.868 0.039 0.000 0.878 483 T HN 0.018 nan 8.240 nan 0.000 0.479 484 L N -0.874 120.358 121.223 0.015 0.000 2.433 484 L HA 0.396 4.753 4.340 0.027 0.000 0.200 484 L C 0.260 177.132 176.870 0.004 0.000 1.059 484 L CA 0.247 55.090 54.840 0.005 0.000 0.835 484 L CB -0.275 41.781 42.059 -0.004 0.000 1.076 484 L HN 0.088 nan 8.230 nan 0.000 0.481 485 I N 0.864 121.437 120.570 0.006 0.000 2.648 485 I HA -0.047 4.139 4.170 0.027 0.000 0.284 485 I C 1.475 177.589 176.117 -0.005 0.000 1.153 485 I CA 0.252 61.555 61.300 0.005 0.000 1.426 485 I CB 0.577 38.583 38.000 0.011 0.000 1.381 485 I HN 0.296 nan 8.210 nan 0.000 0.571 486 E N 2.732 122.927 120.200 -0.008 0.000 1.997 486 E HA -0.128 4.239 4.350 0.027 0.000 0.201 486 E C 0.285 176.847 176.600 -0.064 0.000 1.011 486 E CA 1.105 57.488 56.400 -0.029 0.000 0.847 486 E CB -0.749 28.948 29.700 -0.005 0.000 0.787 486 E HN 0.593 nan 8.360 nan 0.000 0.472 487 T N 0.600 115.142 114.554 -0.020 0.000 2.888 487 T HA 0.020 4.387 4.350 0.027 0.000 0.301 487 T C 0.439 175.167 174.700 0.046 0.000 1.001 487 T CA 0.099 62.199 62.100 0.001 0.000 1.147 487 T CB 0.465 69.365 68.868 0.054 0.000 0.931 487 T HN 0.252 nan 8.240 nan 0.000 0.541 488 H N 1.318 120.434 119.070 0.077 0.000 2.353 488 H HA -0.088 4.485 4.556 0.028 0.000 0.300 488 H C 2.331 177.674 175.328 0.026 0.000 1.090 488 H CA 1.417 57.504 56.048 0.064 0.000 1.327 488 H CB 0.366 30.217 29.762 0.149 0.000 1.383 488 H HN 0.727 nan 8.280 nan 0.000 0.508 489 E N 0.951 121.310 120.200 0.265 0.000 2.110 489 E HA -0.218 4.148 4.350 0.027 0.000 0.193 489 E C 2.340 179.074 176.600 0.224 0.000 0.988 489 E CA 0.733 57.292 56.400 0.265 0.000 0.804 489 E CB 0.077 29.953 29.700 0.292 0.000 0.745 489 E HN 0.331 nan 8.360 nan 0.000 0.458 490 R N -0.350 120.240 120.500 0.150 0.000 2.092 490 R HA -0.071 4.285 4.340 0.027 0.000 0.231 490 R C 2.307 178.636 176.300 0.049 0.000 1.119 490 R CA 1.311 57.473 56.100 0.105 0.000 0.970 490 R CB -0.383 29.960 30.300 0.071 0.000 0.864 490 R HN 0.208 nan 8.270 nan 0.000 0.440 491 G N 0.065 108.890 108.800 0.041 0.000 2.422 491 G HA2 -0.193 3.783 3.960 0.027 0.000 0.218 491 G HA3 -0.193 3.783 3.960 0.027 0.000 0.218 491 G C 1.347 176.221 174.900 -0.043 0.000 1.146 491 G CA 0.833 45.937 45.100 0.007 0.000 0.769 491 G HN 0.214 nan 8.290 nan 0.000 0.547 492 V N 0.706 120.575 119.914 -0.073 0.000 2.358 492 V HA -0.157 3.979 4.120 0.027 0.000 0.246 492 V C 3.004 178.968 176.094 -0.217 0.000 1.047 492 V CA 2.092 64.299 62.300 -0.156 0.000 1.035 492 V CB -0.265 31.428 31.823 -0.217 0.000 0.658 492 V HN 0.483 nan 8.190 nan 0.000 0.452 493 S N -0.159 115.450 115.700 -0.152 0.000 2.359 493 S HA -0.186 4.301 4.470 0.027 0.000 0.224 493 S C 1.943 176.440 174.600 -0.172 0.000 1.035 493 S CA 1.907 59.961 58.200 -0.244 0.000 1.018 493 S CB -0.352 62.861 63.200 0.022 0.000 0.876 493 S HN 0.511 nan 8.310 nan 0.000 0.448 494 I N 0.823 121.338 120.570 -0.091 0.000 2.226 494 I HA -0.155 4.031 4.170 0.027 0.000 0.245 494 I C 2.825 178.891 176.117 -0.086 0.000 1.100 494 I CA 1.462 62.718 61.300 -0.073 0.000 1.374 494 I CB -0.358 37.615 38.000 -0.045 0.000 1.057 494 I HN 0.305 nan 8.210 nan 0.000 0.413 495 R N 1.115 121.559 120.500 -0.093 0.000 2.096 495 R HA -0.158 4.199 4.340 0.027 0.000 0.235 495 R C 2.436 178.676 176.300 -0.100 0.000 1.127 495 R CA 1.414 57.466 56.100 -0.081 0.000 0.968 495 R CB -0.085 30.174 30.300 -0.068 0.000 0.861 495 R HN 0.240 nan 8.270 nan 0.000 0.440 496 R N -0.140 120.266 120.500 -0.157 0.000 2.096 496 R HA -0.139 4.217 4.340 0.027 0.000 0.235 496 R C 2.426 178.650 176.300 -0.126 0.000 1.127 496 R CA 1.850 57.848 56.100 -0.170 0.000 0.968 496 R CB -0.169 29.957 30.300 -0.290 0.000 0.861 496 R HN 0.416 nan 8.270 nan 0.000 0.440 497 Q N 0.061 119.791 119.800 -0.118 0.000 2.079 497 Q HA -0.134 4.222 4.340 0.027 0.000 0.200 497 Q C 1.914 177.877 176.000 -0.062 0.000 0.974 497 Q CA 1.053 56.806 55.803 -0.083 0.000 0.840 497 Q CB -0.009 28.685 28.738 -0.073 0.000 0.898 497 Q HN 0.160 nan 8.270 nan 0.000 0.430 498 L N 0.122 121.310 121.223 -0.058 0.000 2.056 498 L HA -0.177 4.179 4.340 0.027 0.000 0.207 498 L C 2.156 179.003 176.870 -0.038 0.000 1.078 498 L CA 1.218 56.033 54.840 -0.042 0.000 0.749 498 L CB -0.976 41.061 42.059 -0.037 0.000 0.901 498 L HN 0.240 nan 8.230 nan 0.000 0.433 499 L N -0.928 120.268 121.223 -0.045 0.000 2.012 499 L HA -0.214 4.142 4.340 0.027 0.000 0.210 499 L C 2.583 179.430 176.870 -0.038 0.000 1.073 499 L CA 1.703 56.520 54.840 -0.039 0.000 0.748 499 L CB -0.932 41.099 42.059 -0.047 0.000 0.891 499 L HN 0.206 nan 8.230 nan 0.000 0.431 500 S N -0.257 115.414 115.700 -0.048 0.000 2.372 500 S HA -0.219 4.267 4.470 0.027 0.000 0.227 500 S C 1.746 176.328 174.600 -0.031 0.000 1.044 500 S CA 1.659 59.834 58.200 -0.042 0.000 1.050 500 S CB -0.352 62.819 63.200 -0.049 0.000 0.901 500 S HN 0.425 nan 8.310 nan 0.000 0.447 501 K N 1.208 121.591 120.400 -0.029 0.000 2.515 501 K HA 0.076 4.413 4.320 0.027 0.000 0.196 501 K C 1.188 177.778 176.600 -0.017 0.000 1.038 501 K CA 0.726 57.000 56.287 -0.022 0.000 0.967 501 K CB -0.144 32.343 32.500 -0.022 0.000 0.780 501 K HN 0.393 nan 8.250 nan 0.000 0.483 502 K N 0.202 120.591 120.400 -0.017 0.000 2.358 502 K HA 0.232 4.568 4.320 0.027 0.000 0.197 502 K C 0.167 176.761 176.600 -0.011 0.000 1.025 502 K CA -0.071 56.209 56.287 -0.013 0.000 1.104 502 K CB 0.468 32.962 32.500 -0.011 0.000 0.855 502 K HN -0.026 nan 8.250 nan 0.000 0.531 503 L N 0.990 122.205 121.223 -0.014 0.000 2.322 503 L HA 0.159 4.516 4.340 0.027 0.000 0.279 503 L C 1.503 178.368 176.870 -0.009 0.000 1.036 503 L CA -0.452 54.382 54.840 -0.011 0.000 0.807 503 L CB 1.754 43.804 42.059 -0.014 0.000 1.226 503 L HN 0.064 nan 8.230 nan 0.000 0.433 504 S N 0.354 116.051 115.700 -0.006 0.000 2.469 504 S HA -0.134 4.353 4.470 0.027 0.000 0.238 504 S C 0.660 175.258 174.600 -0.004 0.000 0.998 504 S CA 0.737 58.935 58.200 -0.004 0.000 0.957 504 S CB -0.137 63.062 63.200 -0.002 0.000 0.764 504 S HN 0.730 nan 8.310 nan 0.000 0.514 505 E N 0.967 121.165 120.200 -0.004 0.000 3.132 505 E HA 0.324 4.690 4.350 0.027 0.000 0.241 505 E C -2.420 174.175 176.600 -0.008 0.000 1.196 505 E CA -2.233 54.165 56.400 -0.003 0.000 0.869 505 E CB 1.045 30.747 29.700 0.004 0.000 1.387 505 E HN 0.083 nan 8.360 nan 0.000 0.393 506 P HA -0.247 nan 4.420 nan 0.000 0.219 506 P C 0.951 178.232 177.300 -0.031 0.000 1.151 506 P CA 1.425 64.511 63.100 -0.023 0.000 0.850 506 P CB 0.152 31.838 31.700 -0.022 0.000 0.784 507 S N -2.009 113.675 115.700 -0.026 0.000 2.660 507 S HA 0.062 4.548 4.470 0.027 0.000 0.227 507 S C 1.507 176.087 174.600 -0.033 0.000 0.948 507 S CA 0.282 58.458 58.200 -0.039 0.000 0.948 507 S CB -1.124 62.055 63.200 -0.035 0.000 0.779 507 S HN 0.180 nan 8.310 nan 0.000 0.487 508 S N 1.282 116.972 115.700 -0.016 0.000 2.555 508 S HA 0.171 4.657 4.470 0.027 0.000 0.230 508 S C 1.363 175.960 174.600 -0.005 0.000 0.978 508 S CA 0.136 58.340 58.200 0.006 0.000 0.934 508 S CB -0.667 62.538 63.200 0.009 0.000 0.766 508 S HN 0.602 nan 8.310 nan 0.000 0.533 509 L N 0.629 121.827 121.223 -0.042 0.000 2.567 509 L HA 0.186 4.543 4.340 0.027 0.000 0.225 509 L C 2.728 179.545 176.870 -0.089 0.000 1.119 509 L CA 0.253 55.059 54.840 -0.057 0.000 0.871 509 L CB -0.448 41.563 42.059 -0.080 0.000 1.036 509 L HN 0.385 nan 8.230 nan 0.000 0.459 510 Q N 0.750 120.460 119.800 -0.150 0.000 2.133 510 Q HA -0.256 4.101 4.340 0.027 0.000 0.208 510 Q C 1.457 177.198 176.000 -0.432 0.000 0.991 510 Q CA 2.173 57.786 55.803 -0.318 0.000 0.867 510 Q CB -0.128 28.328 28.738 -0.469 0.000 0.911 510 Q HN 0.567 nan 8.270 nan 0.000 0.417 511 Y N -0.336 119.958 120.300 -0.011 0.000 2.466 511 Y HA 0.186 4.753 4.550 0.028 0.000 0.272 511 Y C 0.392 176.264 175.900 -0.046 0.000 1.169 511 Y CA -0.475 57.612 58.100 -0.021 0.000 1.285 511 Y CB 0.647 39.095 38.460 -0.019 0.000 1.078 511 Y HN 0.139 nan 8.280 nan 0.000 0.523 512 L N 3.776 125.015 121.223 0.027 0.000 2.268 512 L HA 0.352 4.708 4.340 0.027 0.000 0.289 512 L C -2.621 174.205 176.870 -0.074 0.000 1.064 512 L CA -1.788 53.029 54.840 -0.038 0.000 0.824 512 L CB 0.958 42.994 42.059 -0.037 0.000 1.202 512 L HN -0.053 nan 8.230 nan 0.000 0.433 513 P HA 0.136 nan 4.420 nan 0.000 0.272 513 P C -0.853 176.270 177.300 -0.295 0.000 1.230 513 P CA 0.245 63.161 63.100 -0.307 0.000 0.788 513 P CB 0.542 31.864 31.700 -0.629 0.000 0.949 514 Y N -1.635 118.616 120.300 -0.082 0.000 2.493 514 Y HA 0.369 4.936 4.550 0.027 0.000 0.295 514 Y C 0.330 176.533 175.900 0.504 0.000 0.999 514 Y CA -0.491 57.782 58.100 0.287 0.000 1.010 514 Y CB -0.037 38.533 38.460 0.182 0.000 1.402 514 Y HN -0.031 nan 8.280 nan 0.000 0.586 515 R N 3.369 123.560 120.500 -0.514 0.000 2.590 515 R HA 0.088 4.444 4.340 0.027 0.000 0.274 515 R C -0.568 175.740 176.300 0.013 0.000 1.061 515 R CA 0.872 56.731 56.100 -0.401 0.000 1.081 515 R CB -0.028 30.006 30.300 -0.443 0.000 0.984 515 R HN 0.338 nan 8.270 nan 0.000 0.448 516 D N 1.425 121.837 120.400 0.020 0.000 2.812 516 D HA -0.262 4.394 4.640 0.027 0.000 0.237 516 D C -1.266 175.047 176.300 0.021 0.000 1.162 516 D CA 1.227 55.243 54.000 0.028 0.000 0.740 516 D CB -0.684 40.122 40.800 0.011 0.000 1.000 516 D HN 0.397 nan 8.370 nan 0.000 0.416 517 Y N 0.814 121.001 120.300 -0.189 0.000 2.470 517 Y HA 0.239 4.804 4.550 0.026 0.000 0.341 517 Y C -0.440 175.178 175.900 -0.471 0.000 1.021 517 Y CA -1.158 56.667 58.100 -0.459 0.000 1.025 517 Y CB 1.165 39.158 38.460 -0.777 0.000 1.266 517 Y HN -0.000 nan 8.280 nan 0.000 0.448 518 N N 5.342 123.378 118.700 -1.107 0.000 2.421 518 N HA 0.001 4.758 4.740 0.027 0.000 0.260 518 N C -0.218 174.853 175.510 -0.732 0.000 1.173 518 N CA 0.240 52.870 53.050 -0.700 0.000 0.960 518 N CB 0.267 38.453 38.487 -0.501 0.000 1.273 518 N HN 0.829 nan 8.380 nan 0.000 0.497 519 Y N 1.147 121.351 120.300 -0.161 0.000 2.544 519 Y HA -0.121 4.445 4.550 0.028 0.000 0.286 519 Y C 2.556 178.320 175.900 -0.227 0.000 1.141 519 Y CA 0.347 58.392 58.100 -0.092 0.000 1.299 519 Y CB 0.281 38.726 38.460 -0.024 0.000 1.030 519 Y HN 0.594 nan 8.280 nan 0.000 0.543 520 S N -0.256 115.460 115.700 0.026 0.000 2.383 520 S HA -0.181 4.305 4.470 0.027 0.000 0.229 520 S C 1.660 176.261 174.600 0.002 0.000 1.030 520 S CA 1.158 59.405 58.200 0.078 0.000 1.002 520 S CB -0.531 62.770 63.200 0.168 0.000 0.829 520 S HN 0.271 nan 8.310 nan 0.000 0.467 521 L N 0.888 122.083 121.223 -0.046 0.000 2.418 521 L HA 0.272 4.629 4.340 0.027 0.000 0.218 521 L C 2.268 179.131 176.870 -0.011 0.000 1.125 521 L CA 0.443 55.260 54.840 -0.038 0.000 0.835 521 L CB -0.780 41.233 42.059 -0.077 0.000 0.953 521 L HN 0.249 nan 8.230 nan 0.000 0.454 522 V N -1.648 118.271 119.914 0.008 0.000 2.492 522 V HA 0.029 4.166 4.120 0.027 0.000 0.241 522 V C 1.234 177.351 176.094 0.038 0.000 1.041 522 V CA 0.214 62.556 62.300 0.070 0.000 1.057 522 V CB -0.190 31.759 31.823 0.209 0.000 0.711 522 V HN 0.171 nan 8.190 nan 0.000 0.468 523 M N 0.994 120.577 119.600 -0.029 0.000 2.284 523 M HA 0.233 4.730 4.480 0.027 0.000 0.351 523 M C 1.420 177.721 176.300 0.002 0.000 1.443 523 M CA 1.029 56.297 55.300 -0.054 0.000 1.031 523 M CB -1.376 31.090 32.600 -0.224 0.000 1.893 523 M HN 0.494 nan 8.290 nan 0.000 0.456 524 G N 2.347 111.161 108.800 0.024 0.000 2.155 524 G HA2 -0.147 3.829 3.960 0.027 0.000 0.257 524 G HA3 -0.147 3.829 3.960 0.027 0.000 0.257 524 G C 0.553 175.467 174.900 0.024 0.000 0.983 524 G CA 0.741 45.860 45.100 0.032 0.000 0.676 524 G HN 1.065 nan 8.290 nan 0.000 0.528 525 A N -2.611 120.222 122.820 0.022 0.000 1.704 525 A HA 0.488 4.824 4.320 0.027 0.000 0.211 525 A C 1.728 179.325 177.584 0.020 0.000 1.792 525 A CA 1.650 53.697 52.037 0.018 0.000 1.264 525 A CB -0.180 18.829 19.000 0.014 0.000 1.235 525 A HN 0.904 nan 8.150 nan 0.000 0.440 526 C N -0.970 118.349 119.300 0.032 0.000 3.364 526 C HA 0.596 5.073 4.460 0.027 0.000 0.340 526 C C 0.541 175.558 174.990 0.045 0.000 1.336 526 C CA -0.199 58.842 59.018 0.038 0.000 1.778 526 C CB -0.714 27.055 27.740 0.048 0.000 2.398 526 C HN 0.668 nan 8.230 nan 0.000 0.667 527 C N 0.897 120.228 119.300 0.052 0.000 3.284 527 C HA 0.603 5.080 4.460 0.027 0.000 0.338 527 C C -1.805 173.212 174.990 0.044 0.000 1.237 527 C CA -0.249 58.801 59.018 0.052 0.000 1.276 527 C CB 1.114 28.902 27.740 0.081 0.000 1.601 527 C HN 0.508 nan 8.230 nan 0.000 0.494 528 E N 1.540 121.758 120.200 0.030 0.000 2.339 528 E HA 0.526 4.893 4.350 0.027 0.000 0.262 528 E C -0.205 176.415 176.600 0.033 0.000 0.934 528 E CA -0.439 55.977 56.400 0.026 0.000 0.802 528 E CB 0.570 30.266 29.700 -0.007 0.000 1.275 528 E HN 0.599 nan 8.360 nan 0.000 0.427 529 N N -0.067 118.665 118.700 0.054 0.000 2.705 529 N HA -0.147 4.609 4.740 0.027 0.000 0.255 529 N C -1.168 174.357 175.510 0.025 0.000 1.008 529 N CA 0.301 53.384 53.050 0.055 0.000 0.742 529 N CB -0.958 37.561 38.487 0.054 0.000 0.906 529 N HN 0.225 nan 8.380 nan 0.000 0.541 530 V N 1.539 121.460 119.914 0.012 0.000 2.585 530 V HA 0.034 4.171 4.120 0.027 0.000 0.296 530 V C 1.900 177.975 176.094 -0.032 0.000 1.035 530 V CA 0.461 62.766 62.300 0.009 0.000 1.084 530 V CB 0.801 32.627 31.823 0.005 0.000 0.953 530 V HN 0.383 nan 8.190 nan 0.000 0.483 531 I N 1.510 122.080 120.570 0.001 0.000 4.240 531 I HA 0.750 4.937 4.170 0.027 0.000 0.331 531 I C 0.657 176.782 176.117 0.013 0.000 1.381 531 I CA 0.330 61.606 61.300 -0.040 0.000 1.136 531 I CB 0.533 38.504 38.000 -0.048 0.000 1.137 531 I HN 0.735 nan 8.210 nan 0.000 0.411 532 G N 1.633 110.519 108.800 0.143 0.000 2.334 532 G HA2 0.185 4.161 3.960 0.027 0.000 0.249 532 G HA3 0.185 4.161 3.960 0.027 0.000 0.249 532 G C -1.846 173.204 174.900 0.250 0.000 1.327 532 G CA -0.235 45.017 45.100 0.253 0.000 0.979 532 G HN 0.453 nan 8.290 nan 0.000 0.471 533 Y N -2.573 117.737 120.300 0.016 0.000 2.571 533 Y HA 0.850 5.416 4.550 0.026 0.000 0.341 533 Y C -0.584 175.272 175.900 -0.073 0.000 1.076 533 Y CA -1.751 56.272 58.100 -0.128 0.000 1.029 533 Y CB 1.987 40.178 38.460 -0.448 0.000 1.308 533 Y HN 0.775 nan 8.280 nan 0.000 0.461 534 M N 4.141 123.782 119.600 0.069 0.000 2.066 534 M HA 0.601 5.097 4.480 0.027 0.000 0.340 534 M C -3.010 173.343 176.300 0.089 0.000 1.053 534 M CA -2.825 52.492 55.300 0.027 0.000 0.983 534 M CB 0.857 33.470 32.600 0.021 0.000 1.520 534 M HN 0.485 nan 8.290 nan 0.000 0.428 535 P HA 0.329 nan 4.420 nan 0.000 0.276 535 P C -1.239 176.095 177.300 0.058 0.000 1.243 535 P CA -0.171 62.993 63.100 0.107 0.000 0.768 535 P CB 0.345 32.105 31.700 0.099 0.000 0.856 536 I N 5.212 125.813 120.570 0.052 0.000 2.389 536 I HA 0.301 4.487 4.170 0.027 0.000 0.288 536 I C -2.161 173.976 176.117 0.033 0.000 0.999 536 I CA -3.073 58.248 61.300 0.036 0.000 1.129 536 I CB 1.132 39.151 38.000 0.032 0.000 1.288 536 I HN 0.156 nan 8.210 nan 0.000 0.444 537 P HA 0.124 nan 4.420 nan 0.000 0.266 537 P C -0.602 176.711 177.300 0.023 0.000 1.195 537 P CA -0.034 63.080 63.100 0.024 0.000 0.768 537 P CB 0.658 32.368 31.700 0.018 0.000 0.838 538 V N 3.093 123.021 119.914 0.023 0.000 2.409 538 V HA 0.673 4.810 4.120 0.027 0.000 0.291 538 V C 0.707 176.814 176.094 0.020 0.000 1.020 538 V CA -0.279 62.035 62.300 0.022 0.000 0.848 538 V CB 1.568 33.405 31.823 0.023 0.000 0.990 538 V HN 0.772 nan 8.190 nan 0.000 0.430 539 G N 2.410 111.222 108.800 0.019 0.000 2.644 539 G HA2 0.684 4.660 3.960 0.027 0.000 0.307 539 G HA3 0.684 4.660 3.960 0.027 0.000 0.307 539 G C -1.441 173.472 174.900 0.021 0.000 1.250 539 G CA -0.740 44.371 45.100 0.019 0.000 0.996 539 G HN 0.648 nan 8.290 nan 0.000 0.489 540 V N -0.287 119.640 119.914 0.022 0.000 2.588 540 V HA 0.799 4.935 4.120 0.027 0.000 0.304 540 V C -0.308 175.803 176.094 0.028 0.000 1.042 540 V CA -0.458 61.858 62.300 0.027 0.000 0.877 540 V CB 1.381 33.221 31.823 0.028 0.000 0.996 540 V HN 1.314 nan 8.190 nan 0.000 0.425 541 A N 4.528 127.367 122.820 0.032 0.000 2.331 541 A HA 1.049 5.385 4.320 0.027 0.000 0.320 541 A C 0.113 177.724 177.584 0.045 0.000 1.138 541 A CA 0.175 52.233 52.037 0.034 0.000 0.790 541 A CB 1.445 20.463 19.000 0.029 0.000 1.206 541 A HN 2.135 nan 8.150 nan 0.000 0.470 542 G N 1.480 110.306 108.800 0.043 0.000 2.320 542 G HA2 0.503 4.479 3.960 0.027 0.000 0.297 542 G HA3 0.503 4.479 3.960 0.027 0.000 0.297 542 G C -3.481 171.442 174.900 0.038 0.000 1.344 542 G CA -0.493 44.638 45.100 0.051 0.000 0.851 542 G HN 0.684 nan 8.290 nan 0.000 0.567 543 P HA 0.478 nan 4.420 nan 0.000 0.282 543 P C -0.759 176.580 177.300 0.066 0.000 1.249 543 P CA -0.473 62.656 63.100 0.048 0.000 0.806 543 P CB 1.965 33.677 31.700 0.020 0.000 0.984 544 L N 4.246 125.537 121.223 0.113 0.000 2.268 544 L HA 0.260 4.616 4.340 0.027 0.000 0.289 544 L C -0.556 176.408 176.870 0.157 0.000 1.064 544 L CA -0.468 54.452 54.840 0.135 0.000 0.824 544 L CB -0.467 41.692 42.059 0.167 0.000 1.202 544 L HN 0.332 nan 8.230 nan 0.000 0.433 545 C N 6.322 125.678 119.300 0.092 0.000 2.345 545 C HA 0.454 4.931 4.460 0.027 0.000 0.349 545 C C 0.087 175.138 174.990 0.101 0.000 1.130 545 C CA -0.597 58.463 59.018 0.069 0.000 1.574 545 C CB -1.315 26.446 27.740 0.036 0.000 2.108 545 C HN 0.686 nan 8.230 nan 0.000 0.516 546 L N 4.233 125.556 121.223 0.165 0.000 2.376 546 L HA 0.454 4.810 4.340 0.027 0.000 0.275 546 L C -0.074 176.909 176.870 0.188 0.000 0.987 546 L CA 0.540 55.498 54.840 0.197 0.000 0.828 546 L CB 0.876 43.111 42.059 0.294 0.000 1.249 546 L HN 0.632 nan 8.230 nan 0.000 0.409 547 D N 4.390 124.860 120.400 0.118 0.000 2.686 547 D HA -0.247 4.410 4.640 0.027 0.000 0.235 547 D C 0.326 176.664 176.300 0.065 0.000 1.160 547 D CA 1.322 55.378 54.000 0.093 0.000 0.645 547 D CB -0.385 40.483 40.800 0.113 0.000 1.039 547 D HN 0.964 nan 8.370 nan 0.000 0.423 548 E N -2.481 117.742 120.200 0.039 0.000 3.496 548 E HA -0.273 4.094 4.350 0.027 0.000 0.300 548 E C 0.193 176.772 176.600 -0.034 0.000 0.877 548 E CA 1.266 57.670 56.400 0.006 0.000 1.050 548 E CB -0.538 29.166 29.700 0.008 0.000 1.532 548 E HN 0.497 nan 8.360 nan 0.000 0.447 549 K N 0.101 120.466 120.400 -0.060 0.000 2.352 549 K HA 0.507 4.843 4.320 0.027 0.000 0.240 549 K C -0.558 175.866 176.600 -0.293 0.000 1.017 549 K CA -0.668 55.481 56.287 -0.229 0.000 0.851 549 K CB 1.575 33.851 32.500 -0.373 0.000 1.261 549 K HN -0.049 nan 8.250 nan 0.000 0.451 550 E N 1.313 121.238 120.200 -0.458 0.000 2.224 550 E HA 0.330 4.696 4.350 0.027 0.000 0.265 550 E C -1.314 174.998 176.600 -0.481 0.000 0.878 550 E CA -0.487 55.727 56.400 -0.309 0.000 0.759 550 E CB 1.350 30.959 29.700 -0.151 0.000 1.164 550 E HN 0.252 nan 8.360 nan 0.000 0.414 551 F N 1.170 121.124 119.950 0.007 0.000 2.522 551 F HA 0.286 4.822 4.527 0.014 0.000 0.324 551 F C 0.396 176.200 175.800 0.007 0.000 1.077 551 F CA -1.011 56.992 58.000 0.006 0.000 0.944 551 F CB 1.694 40.698 39.000 0.008 0.000 1.175 551 F HN 0.108 nan 8.300 nan 0.000 0.468 552 Q N 2.743 122.663 119.800 0.199 0.000 2.400 552 Q HA 0.353 4.709 4.340 0.027 0.000 0.255 552 Q C -0.879 175.189 176.000 0.113 0.000 1.008 552 Q CA -0.516 55.356 55.803 0.115 0.000 0.841 552 Q CB 1.906 30.686 28.738 0.070 0.000 1.220 552 Q HN 0.399 nan 8.270 nan 0.000 0.474 553 V N 5.742 125.710 119.914 0.090 0.000 2.389 553 V HA 0.236 4.372 4.120 0.027 0.000 0.264 553 V C -1.880 174.238 176.094 0.039 0.000 1.049 553 V CA -1.446 60.888 62.300 0.057 0.000 0.932 553 V CB 0.726 32.572 31.823 0.038 0.000 1.011 553 V HN 0.512 nan 8.190 nan 0.000 0.475 554 P HA 0.378 nan 4.420 nan 0.000 0.280 554 P C -0.923 176.392 177.300 0.025 0.000 1.244 554 P CA -0.339 62.778 63.100 0.028 0.000 0.784 554 P CB 1.024 32.740 31.700 0.027 0.000 0.913 555 M N 2.489 122.103 119.600 0.023 0.000 2.124 555 M HA 0.441 4.938 4.480 0.027 0.000 0.280 555 M C -0.429 175.883 176.300 0.020 0.000 0.954 555 M CA -0.657 54.655 55.300 0.019 0.000 0.958 555 M CB 2.494 35.100 32.600 0.010 0.000 1.611 555 M HN 0.281 nan 8.290 nan 0.000 0.449 556 A N 2.618 125.453 122.820 0.024 0.000 2.279 556 A HA 0.738 5.074 4.320 0.027 0.000 0.306 556 A C -0.147 177.448 177.584 0.018 0.000 1.300 556 A CA -0.161 51.890 52.037 0.024 0.000 0.925 556 A CB 0.518 19.537 19.000 0.031 0.000 1.152 556 A HN 0.753 nan 8.150 nan 0.000 0.544 557 T N 0.180 114.742 114.554 0.015 0.000 2.802 557 T HA 0.543 4.909 4.350 0.027 0.000 0.311 557 T C 0.487 175.194 174.700 0.010 0.000 1.405 557 T CA 0.364 62.470 62.100 0.010 0.000 1.016 557 T CB 1.380 70.251 68.868 0.004 0.000 1.352 557 T HN 0.980 nan 8.240 nan 0.000 0.498 558 T N -0.875 113.684 114.554 0.008 0.000 3.145 558 T HA 0.381 4.748 4.350 0.027 0.000 0.281 558 T C 0.217 174.921 174.700 0.006 0.000 1.003 558 T CA -0.297 61.807 62.100 0.007 0.000 0.901 558 T CB -0.014 68.856 68.868 0.005 0.000 1.112 558 T HN 0.560 nan 8.240 nan 0.000 0.535 559 E N 1.555 121.760 120.200 0.008 0.000 2.081 559 E HA 0.515 4.881 4.350 0.027 0.000 0.281 559 E C 0.548 177.157 176.600 0.015 0.000 0.986 559 E CA -0.769 55.639 56.400 0.012 0.000 0.796 559 E CB 0.447 30.156 29.700 0.016 0.000 1.085 559 E HN 0.481 nan 8.360 nan 0.000 0.398 560 G N 2.491 111.298 108.800 0.012 0.000 2.432 560 G HA2 0.092 4.069 3.960 0.027 0.000 0.239 560 G HA3 0.092 4.069 3.960 0.027 0.000 0.239 560 G C 0.552 175.464 174.900 0.020 0.000 1.291 560 G CA 0.057 45.164 45.100 0.013 0.000 0.863 560 G HN 0.945 nan 8.290 nan 0.000 0.560 561 C N 0.689 120.002 119.300 0.021 0.000 5.716 561 C HA -0.197 4.279 4.460 0.027 0.000 0.276 561 C C 2.318 177.335 174.990 0.044 0.000 1.974 561 C CA 0.572 59.607 59.018 0.028 0.000 1.737 561 C CB -1.940 25.815 27.740 0.025 0.000 2.710 561 C HN 0.814 nan 8.230 nan 0.000 0.494 562 L N 1.693 122.944 121.223 0.047 0.000 2.017 562 L HA -0.044 4.313 4.340 0.027 0.000 0.208 562 L C 2.289 179.184 176.870 0.042 0.000 1.073 562 L CA 2.690 57.565 54.840 0.058 0.000 0.745 562 L CB -0.638 41.443 42.059 0.036 0.000 0.894 562 L HN 0.368 nan 8.230 nan 0.000 0.432 563 V N -0.006 119.924 119.914 0.028 0.000 2.307 563 V HA -0.242 3.894 4.120 0.027 0.000 0.245 563 V C 2.796 178.907 176.094 0.029 0.000 1.045 563 V CA 1.531 63.845 62.300 0.024 0.000 1.024 563 V CB -1.399 30.436 31.823 0.019 0.000 0.651 563 V HN 0.595 nan 8.190 nan 0.000 0.449 564 A N -0.543 122.294 122.820 0.029 0.000 1.908 564 A HA -0.254 4.082 4.320 0.027 0.000 0.218 564 A C 2.571 180.177 177.584 0.036 0.000 1.181 564 A CA 2.354 54.408 52.037 0.028 0.000 0.627 564 A CB -0.847 18.166 19.000 0.022 0.000 0.818 564 A HN 0.480 nan 8.150 nan 0.000 0.445 565 S N -0.997 114.733 115.700 0.049 0.000 2.356 565 S HA -0.151 4.335 4.470 0.027 0.000 0.223 565 S C 2.088 176.728 174.600 0.067 0.000 1.032 565 S CA 2.271 60.509 58.200 0.064 0.000 1.005 565 S CB -0.652 62.605 63.200 0.095 0.000 0.867 565 S HN 0.629 nan 8.310 nan 0.000 0.449 566 T N 1.899 116.491 114.554 0.064 0.000 2.746 566 T HA -0.085 4.281 4.350 0.027 0.000 0.267 566 T C 1.769 176.492 174.700 0.038 0.000 1.039 566 T CA 1.571 63.699 62.100 0.047 0.000 1.142 566 T CB -0.746 68.135 68.868 0.022 0.000 0.866 566 T HN 0.507 nan 8.240 nan 0.000 0.444 567 N N 1.113 119.834 118.700 0.035 0.000 2.104 567 N HA -0.105 4.651 4.740 0.027 0.000 0.190 567 N C 1.931 177.460 175.510 0.032 0.000 1.024 567 N CA 1.150 54.220 53.050 0.032 0.000 0.853 567 N CB -0.193 38.311 38.487 0.028 0.000 1.008 567 N HN 0.278 nan 8.380 nan 0.000 0.424 568 R N -0.418 120.102 120.500 0.033 0.000 2.092 568 R HA -0.046 4.310 4.340 0.027 0.000 0.231 568 R C 2.002 178.322 176.300 0.032 0.000 1.119 568 R CA 1.514 57.633 56.100 0.032 0.000 0.970 568 R CB -0.692 29.629 30.300 0.034 0.000 0.864 568 R HN 0.338 nan 8.270 nan 0.000 0.440 569 G N 0.141 108.963 108.800 0.037 0.000 2.422 569 G HA2 -0.236 3.740 3.960 0.027 0.000 0.218 569 G HA3 -0.236 3.740 3.960 0.027 0.000 0.218 569 G C 1.569 176.487 174.900 0.030 0.000 1.140 569 G CA 0.763 45.883 45.100 0.034 0.000 0.775 569 G HN 0.391 nan 8.290 nan 0.000 0.545 570 C N -0.152 119.168 119.300 0.033 0.000 2.432 570 C HA 0.047 4.524 4.460 0.027 0.000 0.277 570 C C 2.854 177.863 174.990 0.031 0.000 1.249 570 C CA 0.968 60.006 59.018 0.035 0.000 1.725 570 C CB -0.629 27.135 27.740 0.040 0.000 2.028 570 C HN 0.505 nan 8.230 nan 0.000 0.477 571 R N 1.746 122.263 120.500 0.028 0.000 2.083 571 R HA -0.105 4.251 4.340 0.027 0.000 0.237 571 R C 2.143 178.456 176.300 0.022 0.000 1.137 571 R CA 2.275 58.389 56.100 0.024 0.000 0.951 571 R CB -0.842 29.472 30.300 0.022 0.000 0.851 571 R HN 0.449 nan 8.270 nan 0.000 0.434 572 A N 0.083 122.916 122.820 0.022 0.000 1.933 572 A HA -0.108 4.229 4.320 0.027 0.000 0.218 572 A C 2.309 179.904 177.584 0.018 0.000 1.175 572 A CA 1.669 53.718 52.037 0.019 0.000 0.628 572 A CB -0.577 18.433 19.000 0.018 0.000 0.814 572 A HN 0.400 nan 8.150 nan 0.000 0.444 573 I N -0.574 120.007 120.570 0.019 0.000 2.202 573 I HA -0.156 4.030 4.170 0.027 0.000 0.242 573 I C 2.718 178.849 176.117 0.023 0.000 1.091 573 I CA 1.063 62.375 61.300 0.019 0.000 1.368 573 I CB -0.572 37.441 38.000 0.022 0.000 1.058 573 I HN 0.387 nan 8.210 nan 0.000 0.410 574 G N 1.013 109.827 108.800 0.025 0.000 2.418 574 G HA2 -0.195 3.782 3.960 0.027 0.000 0.217 574 G HA3 -0.195 3.782 3.960 0.027 0.000 0.217 574 G C 1.655 176.565 174.900 0.018 0.000 1.158 574 G CA 0.499 45.613 45.100 0.022 0.000 0.771 574 G HN 0.289 nan 8.290 nan 0.000 0.545 575 L N 0.785 122.019 121.223 0.018 0.000 2.465 575 L HA 0.112 4.468 4.340 0.027 0.000 0.224 575 L C 2.616 179.497 176.870 0.017 0.000 1.145 575 L CA 0.516 55.366 54.840 0.016 0.000 0.834 575 L CB -0.057 42.011 42.059 0.016 0.000 0.944 575 L HN 0.322 nan 8.230 nan 0.000 0.451 576 G N -1.353 107.459 108.800 0.019 0.000 3.284 576 G HA2 0.324 4.300 3.960 0.027 0.000 0.236 576 G HA3 0.324 4.300 3.960 0.027 0.000 0.236 576 G C 1.183 176.098 174.900 0.024 0.000 1.158 576 G CA 0.442 45.555 45.100 0.022 0.000 0.774 576 G HN 0.427 nan 8.290 nan 0.000 0.545 577 G N -1.418 107.395 108.800 0.022 0.000 2.175 577 G HA2 0.295 4.271 3.960 0.027 0.000 0.244 577 G HA3 0.295 4.271 3.960 0.027 0.000 0.244 577 G C 0.914 175.830 174.900 0.026 0.000 0.982 577 G CA 0.491 45.605 45.100 0.023 0.000 0.641 577 G HN 2.121 nan 8.290 nan 0.000 0.527 578 G N -1.214 107.603 108.800 0.027 0.000 2.746 578 G HA2 0.484 4.460 3.960 0.027 0.000 0.685 578 G HA3 0.484 4.460 3.960 0.027 0.000 0.685 578 G C 0.062 174.983 174.900 0.035 0.000 1.350 578 G CA 0.778 45.898 45.100 0.033 0.000 0.837 578 G HN 2.225 nan 8.290 nan 0.000 0.564 579 A N -0.150 122.695 122.820 0.042 0.000 2.311 579 A HA 0.959 5.296 4.320 0.027 0.000 0.334 579 A C 0.350 177.963 177.584 0.047 0.000 1.139 579 A CA 0.441 52.500 52.037 0.035 0.000 0.830 579 A CB 1.705 20.721 19.000 0.027 0.000 1.234 579 A HN 1.877 nan 8.150 nan 0.000 0.483 580 S N 0.129 115.854 115.700 0.042 0.000 2.521 580 S HA 0.759 5.246 4.470 0.027 0.000 0.295 580 S C -0.243 174.380 174.600 0.039 0.000 1.098 580 S CA -0.317 57.912 58.200 0.047 0.000 0.999 580 S CB 1.566 64.797 63.200 0.051 0.000 1.034 580 S HN 1.304 nan 8.310 nan 0.000 0.483 581 S N 2.631 118.354 115.700 0.039 0.000 2.632 581 S HA 0.848 5.335 4.470 0.027 0.000 0.289 581 S C -1.427 173.188 174.600 0.026 0.000 1.115 581 S CA -1.085 57.131 58.200 0.027 0.000 0.889 581 S CB 1.574 64.785 63.200 0.017 0.000 1.116 581 S HN 0.513 nan 8.310 nan 0.000 0.486 582 R N 0.428 120.938 120.500 0.018 0.000 2.626 582 R HA 0.511 4.868 4.340 0.027 0.000 0.274 582 R C -1.725 174.579 176.300 0.006 0.000 1.031 582 R CA -0.679 55.430 56.100 0.014 0.000 0.898 582 R CB 1.819 32.128 30.300 0.014 0.000 1.222 582 R HN 0.612 nan 8.270 nan 0.000 0.455 583 V N 4.877 124.794 119.914 0.006 0.000 2.385 583 V HA 0.210 4.347 4.120 0.027 0.000 0.269 583 V C 1.513 177.605 176.094 -0.002 0.000 1.043 583 V CA -0.128 62.172 62.300 0.002 0.000 0.906 583 V CB 1.141 32.967 31.823 0.005 0.000 0.995 583 V HN 0.614 nan 8.190 nan 0.000 0.467 584 L N 4.029 125.246 121.223 -0.010 0.000 2.354 584 L HA 0.522 4.879 4.340 0.027 0.000 0.212 584 L C 0.895 177.754 176.870 -0.018 0.000 1.091 584 L CA 0.804 55.633 54.840 -0.018 0.000 0.828 584 L CB -0.053 41.986 42.059 -0.033 0.000 0.973 584 L HN 0.730 nan 8.230 nan 0.000 0.461 585 A N -0.723 122.089 122.820 -0.014 0.000 2.608 585 A HA 0.583 4.919 4.320 0.027 0.000 0.292 585 A C -1.952 175.633 177.584 0.001 0.000 1.066 585 A CA -0.437 51.594 52.037 -0.009 0.000 0.676 585 A CB 1.670 20.657 19.000 -0.022 0.000 1.277 585 A HN -0.041 nan 8.150 nan 0.000 0.413 586 D N -0.050 120.357 120.400 0.011 0.000 2.616 586 D HA 0.567 5.223 4.640 0.027 0.000 0.238 586 D C -0.499 175.822 176.300 0.034 0.000 1.354 586 D CA 0.790 54.803 54.000 0.022 0.000 0.970 586 D CB 1.432 42.248 40.800 0.027 0.000 1.369 586 D HN 1.409 nan 8.370 nan 0.000 0.585 587 G N 2.573 111.396 108.800 0.038 0.000 2.193 587 G HA2 0.380 4.357 3.960 0.027 0.000 0.305 587 G HA3 0.380 4.357 3.960 0.027 0.000 0.305 587 G C -0.833 174.103 174.900 0.060 0.000 1.427 587 G CA -0.879 44.254 45.100 0.054 0.000 1.137 587 G HN 0.366 nan 8.290 nan 0.000 0.576 588 M N 2.450 122.098 119.600 0.080 0.000 2.226 588 M HA 0.735 5.231 4.480 0.027 0.000 0.324 588 M C 0.754 177.122 176.300 0.113 0.000 1.112 588 M CA -0.148 55.204 55.300 0.087 0.000 1.176 588 M CB 0.872 33.527 32.600 0.092 0.000 1.430 588 M HN 0.837 nan 8.290 nan 0.000 0.462 589 T N 1.416 116.037 114.554 0.112 0.000 2.901 589 T HA 0.882 5.248 4.350 0.027 0.000 0.293 589 T C -1.063 173.738 174.700 0.167 0.000 1.084 589 T CA -1.014 61.172 62.100 0.145 0.000 1.008 589 T CB 1.660 70.584 68.868 0.093 0.000 1.170 589 T HN 0.749 nan 8.240 nan 0.000 0.509 590 R N -0.264 120.378 120.500 0.237 0.000 2.522 590 R HA 0.667 5.023 4.340 0.027 0.000 0.283 590 R C -0.486 176.016 176.300 0.337 0.000 1.074 590 R CA -0.516 55.725 56.100 0.235 0.000 0.925 590 R CB 1.667 32.086 30.300 0.198 0.000 1.205 590 R HN 1.154 nan 8.270 nan 0.000 0.436 591 G N 5.358 114.342 108.800 0.306 0.000 4.487 591 G HA2 0.333 4.309 3.960 0.027 0.000 0.339 591 G HA3 0.333 4.309 3.960 0.027 0.000 0.339 591 G C -2.447 172.683 174.900 0.383 0.000 1.482 591 G CA -1.192 44.158 45.100 0.416 0.000 1.069 591 G HN 0.437 nan 8.290 nan 0.000 0.515 592 P HA 0.111 nan 4.420 nan 0.000 0.270 592 P C -0.100 177.268 177.300 0.113 0.000 1.223 592 P CA -0.076 63.148 63.100 0.208 0.000 0.785 592 P CB 2.231 34.052 31.700 0.203 0.000 0.923 593 V N 3.214 123.121 119.914 -0.012 0.000 2.398 593 V HA 0.380 4.517 4.120 0.027 0.000 0.286 593 V C -0.423 175.548 176.094 -0.204 0.000 1.026 593 V CA -0.593 61.527 62.300 -0.300 0.000 0.868 593 V CB 1.539 33.170 31.823 -0.319 0.000 0.982 593 V HN 0.288 nan 8.190 nan 0.000 0.443 594 V N 7.117 126.873 119.914 -0.263 0.000 3.046 594 V HA 0.745 4.882 4.120 0.027 0.000 0.316 594 V C -0.320 175.672 176.094 -0.169 0.000 1.104 594 V CA -0.917 61.299 62.300 -0.139 0.000 1.006 594 V CB 2.445 34.225 31.823 -0.070 0.000 1.058 594 V HN 0.967 nan 8.190 nan 0.000 0.440 595 R N 2.773 123.215 120.500 -0.097 0.000 2.564 595 R HA 0.590 4.947 4.340 0.027 0.000 0.284 595 R C -1.915 174.351 176.300 -0.057 0.000 1.031 595 R CA -0.575 55.473 56.100 -0.085 0.000 0.904 595 R CB 1.426 31.688 30.300 -0.064 0.000 1.199 595 R HN 0.508 nan 8.270 nan 0.000 0.443 596 L N 4.825 126.008 121.223 -0.066 0.000 2.331 596 L HA 0.523 4.880 4.340 0.027 0.000 0.268 596 L C -1.619 175.231 176.870 -0.033 0.000 1.015 596 L CA -2.530 52.277 54.840 -0.055 0.000 0.807 596 L CB 1.503 43.510 42.059 -0.087 0.000 1.293 596 L HN 0.560 nan 8.230 nan 0.000 0.451 597 P HA -0.015 nan 4.420 nan 0.000 0.218 597 P C -0.362 176.931 177.300 -0.012 0.000 1.149 597 P CA 1.360 64.453 63.100 -0.011 0.000 0.817 597 P CB 0.391 32.088 31.700 -0.005 0.000 0.785 598 R N -2.821 117.669 120.500 -0.017 0.000 2.774 598 R HA 0.603 4.959 4.340 0.027 0.000 0.272 598 R C 0.723 177.009 176.300 -0.023 0.000 1.000 598 R CA -0.503 55.588 56.100 -0.014 0.000 0.906 598 R CB 0.961 31.257 30.300 -0.007 0.000 1.227 598 R HN -0.244 nan 8.270 nan 0.000 0.468 599 A N 0.356 123.166 122.820 -0.016 0.000 1.933 599 A HA -0.126 4.211 4.320 0.027 0.000 0.218 599 A C 1.670 179.241 177.584 -0.022 0.000 1.175 599 A CA 1.426 53.452 52.037 -0.019 0.000 0.628 599 A CB -0.681 18.314 19.000 -0.008 0.000 0.814 599 A HN 0.786 nan 8.150 nan 0.000 0.444 600 C N -0.214 119.078 119.300 -0.013 0.000 2.422 600 C HA -0.090 4.386 4.460 0.027 0.000 0.279 600 C C 2.265 177.245 174.990 -0.017 0.000 1.305 600 C CA 1.028 60.041 59.018 -0.008 0.000 1.757 600 C CB -1.074 26.667 27.740 0.002 0.000 1.962 600 C HN 0.599 nan 8.230 nan 0.000 0.499 601 D N 0.985 121.368 120.400 -0.028 0.000 2.103 601 D HA -0.079 4.578 4.640 0.027 0.000 0.199 601 D C 2.342 178.570 176.300 -0.120 0.000 0.978 601 D CA 1.841 55.812 54.000 -0.049 0.000 0.829 601 D CB -0.658 40.121 40.800 -0.035 0.000 0.981 601 D HN 0.604 nan 8.370 nan 0.000 0.464 602 S N 1.053 116.687 115.700 -0.110 0.000 2.399 602 S HA -0.073 4.413 4.470 0.027 0.000 0.231 602 S C 2.187 176.713 174.600 -0.124 0.000 1.022 602 S CA 1.164 59.278 58.200 -0.143 0.000 0.983 602 S CB -0.304 62.836 63.200 -0.101 0.000 0.803 602 S HN 0.227 nan 8.310 nan 0.000 0.480 603 A N 1.833 124.609 122.820 -0.074 0.000 1.902 603 A HA -0.117 4.219 4.320 0.027 0.000 0.217 603 A C 2.212 179.771 177.584 -0.042 0.000 1.181 603 A CA 1.624 53.634 52.037 -0.045 0.000 0.623 603 A CB -0.890 18.098 19.000 -0.020 0.000 0.818 603 A HN 0.699 nan 8.150 nan 0.000 0.443 604 E N -0.221 119.950 120.200 -0.048 0.000 2.110 604 E HA -0.126 4.240 4.350 0.027 0.000 0.193 604 E C 1.783 178.338 176.600 -0.074 0.000 0.988 604 E CA 1.369 57.767 56.400 -0.003 0.000 0.804 604 E CB -0.078 29.647 29.700 0.042 0.000 0.745 604 E HN 0.349 nan 8.360 nan 0.000 0.458 605 V N 1.366 121.077 119.914 -0.338 0.000 2.515 605 V HA -0.208 3.928 4.120 0.027 0.000 0.250 605 V C 2.431 178.447 176.094 -0.130 0.000 1.058 605 V CA 1.919 63.883 62.300 -0.560 0.000 1.064 605 V CB -0.441 30.918 31.823 -0.773 0.000 0.675 605 V HN 0.251 nan 8.190 nan 0.000 0.461 606 K N 0.655 121.007 120.400 -0.079 0.000 2.062 606 K HA -0.111 4.225 4.320 0.027 0.000 0.205 606 K C 2.213 178.838 176.600 0.042 0.000 1.051 606 K CA 1.432 57.709 56.287 -0.016 0.000 0.941 606 K CB -0.313 32.164 32.500 -0.037 0.000 0.719 606 K HN 0.379 nan 8.250 nan 0.000 0.440 607 A N 0.667 123.522 122.820 0.057 0.000 1.902 607 A HA -0.196 4.140 4.320 0.027 0.000 0.217 607 A C 1.964 179.634 177.584 0.143 0.000 1.181 607 A CA 1.467 53.550 52.037 0.076 0.000 0.623 607 A CB -1.151 17.895 19.000 0.077 0.000 0.818 607 A HN 0.726 nan 8.150 nan 0.000 0.443 608 W N 0.599 121.911 121.300 0.020 0.000 2.335 608 W HA -0.174 4.502 4.660 0.027 0.000 0.311 608 W C 1.760 178.300 176.519 0.035 0.000 1.213 608 W CA 1.976 59.362 57.345 0.068 0.000 1.274 608 W CB -0.261 29.327 29.460 0.214 0.000 1.148 608 W HN 0.254 nan 8.180 nan 0.000 0.498 609 L N 0.352 121.827 121.223 0.421 0.000 2.191 609 L HA -0.187 4.169 4.340 0.027 0.000 0.212 609 L C 1.957 178.867 176.870 0.066 0.000 1.103 609 L CA 1.414 56.409 54.840 0.257 0.000 0.769 609 L CB -0.688 41.495 42.059 0.207 0.000 0.908 609 L HN 0.060 nan 8.230 nan 0.000 0.438 610 E N -0.645 119.569 120.200 0.023 0.000 2.502 610 E HA -0.031 4.335 4.350 0.027 0.000 0.194 610 E C 0.756 177.307 176.600 -0.082 0.000 1.062 610 E CA 0.230 56.605 56.400 -0.040 0.000 0.867 610 E CB 0.155 29.829 29.700 -0.043 0.000 0.888 610 E HN 0.478 nan 8.360 nan 0.000 0.510 611 T N -1.525 112.954 114.554 -0.124 0.000 2.904 611 T HA 0.101 4.468 4.350 0.027 0.000 0.290 611 T C 1.446 176.052 174.700 -0.155 0.000 1.018 611 T CA -0.224 61.779 62.100 -0.163 0.000 1.075 611 T CB 1.755 70.477 68.868 -0.243 0.000 0.986 611 T HN -0.017 nan 8.240 nan 0.000 0.523 612 S N 0.945 116.572 115.700 -0.120 0.000 2.423 612 S HA -0.134 4.352 4.470 0.027 0.000 0.231 612 S C 1.522 176.072 174.600 -0.083 0.000 1.014 612 S CA 0.814 58.975 58.200 -0.065 0.000 0.965 612 S CB -0.586 62.579 63.200 -0.058 0.000 0.785 612 S HN 0.802 nan 8.310 nan 0.000 0.495 613 E N 2.004 122.092 120.200 -0.188 0.000 2.047 613 E HA 0.094 4.460 4.350 0.027 0.000 0.191 613 E C 2.363 178.689 176.600 -0.456 0.000 0.987 613 E CA 1.174 57.421 56.400 -0.256 0.000 0.799 613 E CB -1.080 28.460 29.700 -0.267 0.000 0.752 613 E HN 0.610 nan 8.360 nan 0.000 0.449 614 G N 0.135 108.455 108.800 -0.799 0.000 2.418 614 G HA2 -0.284 3.692 3.960 0.027 0.000 0.217 614 G HA3 -0.284 3.692 3.960 0.027 0.000 0.217 614 G C 1.461 176.049 174.900 -0.520 0.000 1.158 614 G CA 0.624 44.900 45.100 -1.374 0.000 0.771 614 G HN 0.257 nan 8.290 nan 0.000 0.545 615 F N 2.420 122.162 119.950 -0.348 0.000 2.134 615 F HA 0.081 4.624 4.527 0.027 0.000 0.299 615 F C 2.764 178.506 175.800 -0.097 0.000 1.097 615 F CA 1.218 59.122 58.000 -0.159 0.000 1.264 615 F CB -0.234 38.685 39.000 -0.136 0.000 1.001 615 F HN 0.230 nan 8.300 nan 0.000 0.479 616 A N 0.250 123.015 122.820 -0.092 0.000 1.865 616 A HA -0.192 4.144 4.320 0.027 0.000 0.217 616 A C 2.378 179.886 177.584 -0.127 0.000 1.191 616 A CA 2.518 54.494 52.037 -0.102 0.000 0.623 616 A CB -1.709 17.273 19.000 -0.030 0.000 0.826 616 A HN 0.528 nan 8.150 nan 0.000 0.444 617 V N 0.022 119.872 119.914 -0.106 0.000 2.407 617 V HA -0.210 3.927 4.120 0.027 0.000 0.248 617 V C 2.291 178.416 176.094 0.053 0.000 1.055 617 V CA 2.231 64.534 62.300 0.005 0.000 1.049 617 V CB -0.937 30.927 31.823 0.067 0.000 0.662 617 V HN 0.683 nan 8.190 nan 0.000 0.455 618 I N -0.276 120.305 120.570 0.019 0.000 2.617 618 I HA 0.048 4.234 4.170 0.027 0.000 0.256 618 I C 2.346 178.477 176.117 0.024 0.000 1.167 618 I CA 2.042 63.407 61.300 0.109 0.000 1.469 618 I CB -0.801 37.335 38.000 0.226 0.000 1.098 618 I HN 0.325 nan 8.210 nan 0.000 0.436 619 K N 1.292 121.552 120.400 -0.234 0.000 2.097 619 K HA -0.162 4.175 4.320 0.027 0.000 0.205 619 K C 1.948 178.542 176.600 -0.009 0.000 1.050 619 K CA 1.631 57.772 56.287 -0.243 0.000 0.938 619 K CB -0.135 32.036 32.500 -0.548 0.000 0.718 619 K HN 0.506 nan 8.250 nan 0.000 0.442 620 E N 0.196 120.390 120.200 -0.010 0.000 2.058 620 E HA -0.221 4.145 4.350 0.027 0.000 0.194 620 E C 2.014 178.659 176.600 0.076 0.000 0.997 620 E CA 1.352 57.775 56.400 0.038 0.000 0.801 620 E CB -0.176 29.548 29.700 0.039 0.000 0.746 620 E HN 0.464 nan 8.360 nan 0.000 0.450 621 A N 0.797 123.678 122.820 0.102 0.000 1.898 621 A HA -0.171 4.165 4.320 0.027 0.000 0.216 621 A C 1.973 179.623 177.584 0.110 0.000 1.181 621 A CA 1.001 53.101 52.037 0.105 0.000 0.620 621 A CB -0.721 18.359 19.000 0.133 0.000 0.819 621 A HN 0.295 nan 8.150 nan 0.000 0.442 622 F N 1.289 121.247 119.950 0.013 0.000 2.046 622 F HA -0.221 4.322 4.527 0.027 0.000 0.297 622 F C 1.794 177.596 175.800 0.002 0.000 1.123 622 F CA 2.314 60.316 58.000 0.003 0.000 1.199 622 F CB -0.170 38.855 39.000 0.041 0.000 0.972 622 F HN 0.242 nan 8.300 nan 0.000 0.474 623 D N -0.320 120.262 120.400 0.303 0.000 2.221 623 D HA -0.162 4.494 4.640 0.027 0.000 0.204 623 D C 2.410 178.740 176.300 0.050 0.000 0.982 623 D CA 1.385 55.492 54.000 0.179 0.000 0.857 623 D CB -0.690 40.197 40.800 0.145 0.000 0.934 623 D HN 0.375 nan 8.370 nan 0.000 0.475 624 S N -0.264 115.453 115.700 0.029 0.000 2.547 624 S HA -0.119 4.367 4.470 0.027 0.000 0.235 624 S C 1.800 176.381 174.600 -0.032 0.000 0.980 624 S CA 1.406 59.606 58.200 -0.000 0.000 0.941 624 S CB -0.611 62.594 63.200 0.009 0.000 0.763 624 S HN 0.349 nan 8.310 nan 0.000 0.532 625 T N -2.294 112.218 114.554 -0.071 0.000 3.065 625 T HA 0.343 4.710 4.350 0.027 0.000 0.252 625 T C 0.543 175.205 174.700 -0.064 0.000 1.099 625 T CA 0.293 62.334 62.100 -0.097 0.000 1.063 625 T CB -0.032 68.719 68.868 -0.195 0.000 0.948 625 T HN 0.356 nan 8.240 nan 0.000 0.506 626 S N -0.778 114.900 115.700 -0.036 0.000 2.543 626 S HA 0.421 4.908 4.470 0.027 0.000 0.274 626 S C 0.239 174.832 174.600 -0.012 0.000 1.149 626 S CA -0.915 57.290 58.200 0.009 0.000 0.866 626 S CB 1.433 64.667 63.200 0.056 0.000 1.111 626 S HN 0.233 nan 8.310 nan 0.000 0.457 627 R N 1.455 121.906 120.500 -0.081 0.000 2.148 627 R HA 0.040 4.397 4.340 0.027 0.000 0.227 627 R C 0.706 176.769 176.300 -0.395 0.000 1.103 627 R CA 1.653 57.572 56.100 -0.302 0.000 0.983 627 R CB -0.218 29.755 30.300 -0.545 0.000 0.874 627 R HN 0.652 nan 8.270 nan 0.000 0.451 628 F N 0.064 120.032 119.950 0.031 0.000 2.749 628 F HA 0.292 4.836 4.527 0.028 0.000 0.300 628 F C 0.945 176.788 175.800 0.072 0.000 1.103 628 F CA -0.465 57.561 58.000 0.043 0.000 1.342 628 F CB 0.373 39.392 39.000 0.032 0.000 1.098 628 F HN -0.125 nan 8.300 nan 0.000 0.586 629 A N 1.649 124.603 122.820 0.224 0.000 2.343 629 A HA 0.554 4.890 4.320 0.027 0.000 0.305 629 A C 0.022 177.773 177.584 0.277 0.000 1.308 629 A CA -0.413 51.777 52.037 0.254 0.000 0.949 629 A CB -0.011 19.091 19.000 0.169 0.000 1.148 629 A HN 0.041 nan 8.150 nan 0.000 0.545 630 R N 2.831 123.486 120.500 0.258 0.000 2.358 630 R HA 0.238 4.595 4.340 0.027 0.000 0.309 630 R C -1.111 175.273 176.300 0.139 0.000 1.026 630 R CA -0.867 55.346 56.100 0.188 0.000 0.909 630 R CB 1.081 31.458 30.300 0.128 0.000 1.153 630 R HN 0.679 nan 8.270 nan 0.000 0.515 631 L N 3.520 124.778 121.223 0.060 0.000 2.562 631 L HA -0.011 4.345 4.340 0.027 0.000 0.271 631 L C 1.094 178.003 176.870 0.064 0.000 1.167 631 L CA 0.988 55.732 54.840 -0.159 0.000 0.917 631 L CB 0.609 42.418 42.059 -0.417 0.000 1.187 631 L HN 0.542 nan 8.230 nan 0.000 0.482 632 Q N 4.451 124.300 119.800 0.082 0.000 2.200 632 Q HA 0.117 4.474 4.340 0.027 0.000 0.197 632 Q C -0.214 175.880 176.000 0.157 0.000 0.953 632 Q CA 0.962 56.841 55.803 0.125 0.000 0.851 632 Q CB 0.247 29.021 28.738 0.060 0.000 0.938 632 Q HN 0.724 nan 8.270 nan 0.000 0.488 633 K N -1.138 119.341 120.400 0.132 0.000 2.615 633 K HA 0.515 4.851 4.320 0.027 0.000 0.291 633 K C -1.843 174.813 176.600 0.093 0.000 1.017 633 K CA -0.860 55.467 56.287 0.067 0.000 0.882 633 K CB 1.072 33.543 32.500 -0.049 0.000 1.522 633 K HN -0.150 nan 8.250 nan 0.000 0.412 634 L N 1.364 122.611 121.223 0.039 0.000 2.386 634 L HA 0.429 4.785 4.340 0.027 0.000 0.271 634 L C -1.489 175.382 176.870 0.003 0.000 0.993 634 L CA -0.301 54.524 54.840 -0.025 0.000 0.819 634 L CB 1.463 43.508 42.059 -0.022 0.000 1.294 634 L HN 0.867 nan 8.230 nan 0.000 0.414 635 H N 1.159 120.215 119.070 -0.024 0.000 2.708 635 H HA 0.637 5.210 4.556 0.028 0.000 0.320 635 H C -0.723 174.689 175.328 0.140 0.000 0.991 635 H CA -0.325 55.752 56.048 0.047 0.000 1.243 635 H CB 1.069 30.860 29.762 0.048 0.000 1.446 635 H HN 0.669 nan 8.280 nan 0.000 0.502 636 T N 1.720 116.236 114.554 -0.064 0.000 2.855 636 T HA 0.540 4.906 4.350 0.027 0.000 0.281 636 T C -0.371 174.348 174.700 0.031 0.000 1.007 636 T CA -0.980 61.144 62.100 0.040 0.000 1.009 636 T CB 1.652 70.500 68.868 -0.035 0.000 0.983 636 T HN 0.454 nan 8.240 nan 0.000 0.455 637 S N 2.630 118.358 115.700 0.046 0.000 2.547 637 S HA 0.624 5.111 4.470 0.027 0.000 0.281 637 S C -0.918 173.695 174.600 0.021 0.000 1.118 637 S CA -0.942 57.264 58.200 0.010 0.000 0.947 637 S CB 0.661 63.835 63.200 -0.043 0.000 1.053 637 S HN 0.694 nan 8.310 nan 0.000 0.482 638 I N 3.155 123.740 120.570 0.026 0.000 2.498 638 I HA 0.635 4.822 4.170 0.027 0.000 0.301 638 I C 0.338 176.492 176.117 0.063 0.000 0.984 638 I CA -0.652 60.674 61.300 0.043 0.000 1.204 638 I CB 1.428 39.432 38.000 0.007 0.000 1.362 638 I HN 0.861 nan 8.210 nan 0.000 0.471 639 A N 4.417 127.298 122.820 0.102 0.000 2.984 639 A HA 0.627 4.963 4.320 0.027 0.000 0.320 639 A C 0.464 178.088 177.584 0.065 0.000 1.142 639 A CA 0.143 52.235 52.037 0.092 0.000 0.772 639 A CB 0.353 19.454 19.000 0.169 0.000 1.195 639 A HN 1.151 nan 8.150 nan 0.000 0.459 640 G N 2.764 111.583 108.800 0.031 0.000 2.561 640 G HA2 -0.385 3.592 3.960 0.027 0.000 0.289 640 G HA3 -0.385 3.592 3.960 0.027 0.000 0.289 640 G C 1.109 176.010 174.900 0.001 0.000 1.169 640 G CA 0.925 46.035 45.100 0.016 0.000 0.980 640 G HN 1.611 nan 8.290 nan 0.000 0.550 641 R N 1.226 121.722 120.500 -0.005 0.000 2.313 641 R HA 0.163 4.519 4.340 0.027 0.000 0.199 641 R C 0.251 176.521 176.300 -0.050 0.000 0.958 641 R CA 0.669 56.753 56.100 -0.027 0.000 1.047 641 R CB -0.246 30.040 30.300 -0.022 0.000 0.955 641 R HN 0.362 nan 8.270 nan 0.000 0.481 642 N N 1.370 120.047 118.700 -0.037 0.000 2.518 642 N HA 0.229 4.985 4.740 0.027 0.000 0.283 642 N C -1.353 174.072 175.510 -0.142 0.000 1.119 642 N CA -0.487 52.496 53.050 -0.112 0.000 0.983 642 N CB 1.605 40.062 38.487 -0.049 0.000 1.139 642 N HN 0.092 nan 8.380 nan 0.000 0.465 643 L N 2.765 123.812 121.223 -0.294 0.000 2.406 643 L HA 0.436 4.793 4.340 0.027 0.000 0.272 643 L C -1.788 174.838 176.870 -0.406 0.000 0.980 643 L CA -0.654 54.051 54.840 -0.225 0.000 0.831 643 L CB 0.658 42.625 42.059 -0.154 0.000 1.253 643 L HN 0.409 nan 8.230 nan 0.000 0.406 644 Y N 5.789 125.984 120.300 -0.176 0.000 2.341 644 Y HA 0.596 5.162 4.550 0.027 0.000 0.340 644 Y C -0.068 175.787 175.900 -0.075 0.000 0.997 644 Y CA -0.429 57.540 58.100 -0.219 0.000 1.149 644 Y CB 1.159 39.194 38.460 -0.709 0.000 1.171 644 Y HN 0.402 nan 8.280 nan 0.000 0.494 645 I N 4.301 124.978 120.570 0.178 0.000 2.382 645 I HA 0.373 4.560 4.170 0.027 0.000 0.285 645 I C -0.159 176.122 176.117 0.274 0.000 1.007 645 I CA -0.739 60.649 61.300 0.147 0.000 1.142 645 I CB 1.375 39.377 38.000 0.004 0.000 1.289 645 I HN 0.455 nan 8.210 nan 0.000 0.453 646 R N 6.314 126.997 120.500 0.304 0.000 2.205 646 R HA 0.401 4.758 4.340 0.027 0.000 0.342 646 R C -1.269 175.087 176.300 0.094 0.000 1.058 646 R CA -0.493 55.776 56.100 0.281 0.000 0.904 646 R CB 0.395 30.817 30.300 0.203 0.000 1.089 646 R HN 0.342 nan 8.270 nan 0.000 0.471 647 F N 2.673 122.707 119.950 0.140 0.000 2.420 647 F HA 0.193 4.736 4.527 0.027 0.000 0.352 647 F C 0.638 176.446 175.800 0.014 0.000 1.108 647 F CA 0.084 58.110 58.000 0.043 0.000 1.162 647 F CB 1.362 40.406 39.000 0.073 0.000 1.118 647 F HN 0.389 nan 8.300 nan 0.000 0.510 648 Q N 2.848 122.706 119.800 0.098 0.000 2.330 648 Q HA 0.600 4.957 4.340 0.027 0.000 0.269 648 Q C -1.119 174.898 176.000 0.028 0.000 1.022 648 Q CA -0.487 55.361 55.803 0.075 0.000 0.796 648 Q CB 1.864 30.632 28.738 0.050 0.000 1.271 648 Q HN 0.706 nan 8.270 nan 0.000 0.450 649 S N 3.006 118.754 115.700 0.080 0.000 2.550 649 S HA 0.582 5.068 4.470 0.027 0.000 0.270 649 S C -1.112 173.572 174.600 0.141 0.000 1.145 649 S CA -0.880 57.380 58.200 0.100 0.000 0.852 649 S CB 1.207 64.504 63.200 0.162 0.000 1.119 649 S HN 0.651 nan 8.310 nan 0.000 0.465 650 R N 1.377 121.960 120.500 0.138 0.000 2.801 650 R HA 0.413 4.770 4.340 0.027 0.000 0.273 650 R C 0.453 176.852 176.300 0.165 0.000 1.080 650 R CA 0.396 56.575 56.100 0.132 0.000 1.197 650 R CB 0.475 30.852 30.300 0.128 0.000 1.109 650 R HN 0.967 nan 8.270 nan 0.000 0.535 651 S N -1.873 113.909 115.700 0.137 0.000 2.665 651 S HA 0.217 4.703 4.470 0.027 0.000 0.226 651 S C 0.670 175.301 174.600 0.052 0.000 0.773 651 S CA 0.069 58.345 58.200 0.127 0.000 1.041 651 S CB -0.112 63.141 63.200 0.088 0.000 1.570 651 S HN 1.048 nan 8.310 nan 0.000 0.470 652 G N 2.970 111.826 108.800 0.093 0.000 2.614 652 G HA2 -0.333 3.643 3.960 0.027 0.000 0.303 652 G HA3 -0.333 3.643 3.960 0.027 0.000 0.303 652 G C 0.156 175.000 174.900 -0.094 0.000 1.270 652 G CA 0.896 45.963 45.100 -0.054 0.000 0.988 652 G HN 0.509 nan 8.290 nan 0.000 0.551 653 D N 1.796 122.083 120.400 -0.188 0.000 2.349 653 D HA 0.401 5.058 4.640 0.027 0.000 0.214 653 D C 1.345 177.574 176.300 -0.119 0.000 1.063 653 D CA 0.779 54.703 54.000 -0.128 0.000 0.847 653 D CB 0.191 40.915 40.800 -0.128 0.000 0.933 653 D HN 0.733 nan 8.370 nan 0.000 0.513 654 A N 1.168 123.910 122.820 -0.131 0.000 2.340 654 A HA 0.183 4.519 4.320 0.027 0.000 0.268 654 A C 1.336 178.886 177.584 -0.056 0.000 1.100 654 A CA -0.382 51.597 52.037 -0.095 0.000 0.803 654 A CB 0.948 19.892 19.000 -0.092 0.000 1.043 654 A HN 0.027 nan 8.150 nan 0.000 0.488 655 M N 1.650 121.219 119.600 -0.053 0.000 2.213 655 M HA -0.052 4.444 4.480 0.027 0.000 0.263 655 M C 1.373 177.673 176.300 -0.001 0.000 1.062 655 M CA 2.598 57.878 55.300 -0.034 0.000 1.105 655 M CB -0.725 31.847 32.600 -0.046 0.000 1.385 655 M HN 1.662 nan 8.290 nan 0.000 0.417 656 G N -0.003 108.796 108.800 -0.001 0.000 2.195 656 G HA2 -0.352 3.624 3.960 0.027 0.000 0.246 656 G HA3 -0.352 3.624 3.960 0.027 0.000 0.246 656 G C 0.727 175.649 174.900 0.038 0.000 0.984 656 G CA 0.830 45.946 45.100 0.026 0.000 0.633 656 G HN 0.480 nan 8.290 nan 0.000 0.525 657 M N 1.121 120.740 119.600 0.030 0.000 2.089 657 M HA -0.062 4.434 4.480 0.027 0.000 0.257 657 M C 2.247 178.559 176.300 0.020 0.000 1.071 657 M CA 2.883 58.205 55.300 0.036 0.000 1.096 657 M CB -0.475 32.143 32.600 0.030 0.000 1.330 657 M HN 0.332 nan 8.290 nan 0.000 0.403 658 N N -0.259 118.444 118.700 0.005 0.000 2.058 658 N HA -0.188 4.568 4.740 0.027 0.000 0.191 658 N C 1.774 177.268 175.510 -0.027 0.000 1.037 658 N CA 1.973 55.017 53.050 -0.011 0.000 0.848 658 N CB -0.658 37.821 38.487 -0.013 0.000 1.021 658 N HN 0.525 nan 8.380 nan 0.000 0.422 659 M N 0.282 119.872 119.600 -0.018 0.000 2.108 659 M HA -0.138 4.359 4.480 0.027 0.000 0.261 659 M C 1.261 177.516 176.300 -0.075 0.000 1.066 659 M CA 1.429 56.708 55.300 -0.035 0.000 1.107 659 M CB 0.038 32.645 32.600 0.012 0.000 1.356 659 M HN -0.014 nan 8.290 nan 0.000 0.406 660 I N 0.150 120.723 120.570 0.005 0.000 2.252 660 I HA -0.198 3.989 4.170 0.027 0.000 0.245 660 I C 2.427 178.515 176.117 -0.048 0.000 1.102 660 I CA 1.194 62.534 61.300 0.065 0.000 1.385 660 I CB -1.735 36.379 38.000 0.190 0.000 1.064 660 I HN 0.306 nan 8.210 nan 0.000 0.414 661 S N 0.920 116.594 115.700 -0.044 0.000 2.370 661 S HA -0.185 4.302 4.470 0.027 0.000 0.226 661 S C 1.929 176.439 174.600 -0.150 0.000 1.033 661 S CA 1.263 59.422 58.200 -0.068 0.000 1.011 661 S CB -0.185 62.995 63.200 -0.033 0.000 0.852 661 S HN 0.463 nan 8.310 nan 0.000 0.457 662 K N 0.796 121.092 120.400 -0.172 0.000 2.057 662 K HA -0.047 4.289 4.320 0.027 0.000 0.207 662 K C 2.451 178.845 176.600 -0.344 0.000 1.049 662 K CA 1.185 57.350 56.287 -0.203 0.000 0.931 662 K CB -0.598 31.804 32.500 -0.164 0.000 0.714 662 K HN 0.426 nan 8.250 nan 0.000 0.440 663 G N 0.739 109.177 108.800 -0.604 0.000 2.418 663 G HA2 -0.243 3.734 3.960 0.027 0.000 0.217 663 G HA3 -0.243 3.734 3.960 0.027 0.000 0.217 663 G C 1.484 175.887 174.900 -0.828 0.000 1.158 663 G CA 1.312 45.701 45.100 -1.185 0.000 0.771 663 G HN 0.219 nan 8.290 nan 0.000 0.545 664 T N 0.285 114.506 114.554 -0.555 0.000 2.746 664 T HA -0.070 4.296 4.350 0.027 0.000 0.267 664 T C 2.082 176.585 174.700 -0.327 0.000 1.039 664 T CA 1.457 63.222 62.100 -0.559 0.000 1.142 664 T CB -0.130 68.457 68.868 -0.469 0.000 0.866 664 T HN 0.487 nan 8.240 nan 0.000 0.444 665 E N 0.665 120.729 120.200 -0.225 0.000 2.058 665 E HA -0.208 4.158 4.350 0.027 0.000 0.194 665 E C 2.228 178.771 176.600 -0.095 0.000 0.997 665 E CA 1.279 57.601 56.400 -0.129 0.000 0.801 665 E CB -0.011 29.623 29.700 -0.111 0.000 0.746 665 E HN 0.231 nan 8.360 nan 0.000 0.450 666 K N 0.195 120.523 120.400 -0.120 0.000 2.097 666 K HA -0.058 4.278 4.320 0.027 0.000 0.205 666 K C 1.753 178.362 176.600 0.015 0.000 1.050 666 K CA 1.256 57.507 56.287 -0.059 0.000 0.938 666 K CB -0.226 32.221 32.500 -0.088 0.000 0.718 666 K HN 0.155 nan 8.250 nan 0.000 0.442 667 A N 0.555 123.389 122.820 0.024 0.000 1.930 667 A HA -0.078 4.259 4.320 0.027 0.000 0.217 667 A C 2.109 179.820 177.584 0.212 0.000 1.175 667 A CA 1.329 53.474 52.037 0.180 0.000 0.627 667 A CB -0.600 18.596 19.000 0.327 0.000 0.815 667 A HN 0.312 nan 8.150 nan 0.000 0.443 668 L N 0.333 121.633 121.223 0.129 0.000 2.093 668 L HA -0.162 4.195 4.340 0.027 0.000 0.208 668 L C 3.028 179.990 176.870 0.154 0.000 1.085 668 L CA 1.525 56.464 54.840 0.166 0.000 0.755 668 L CB -0.453 41.667 42.059 0.102 0.000 0.904 668 L HN 0.622 nan 8.230 nan 0.000 0.435 669 S N -0.333 115.423 115.700 0.093 0.000 2.402 669 S HA -0.221 4.266 4.470 0.027 0.000 0.229 669 S C 1.982 176.678 174.600 0.160 0.000 1.021 669 S CA 1.156 59.404 58.200 0.081 0.000 0.974 669 S CB -0.169 63.040 63.200 0.015 0.000 0.800 669 S HN 0.193 nan 8.310 nan 0.000 0.484 670 K N 1.265 121.770 120.400 0.175 0.000 2.025 670 K HA 0.131 4.467 4.320 0.027 0.000 0.207 670 K C 2.001 178.788 176.600 0.312 0.000 1.049 670 K CA 1.135 57.560 56.287 0.231 0.000 0.933 670 K CB -0.934 31.710 32.500 0.241 0.000 0.714 670 K HN 0.360 nan 8.250 nan 0.000 0.438 671 L N 0.554 121.950 121.223 0.288 0.000 2.083 671 L HA -0.140 4.216 4.340 0.027 0.000 0.209 671 L C 2.037 179.061 176.870 0.257 0.000 1.083 671 L CA 2.112 57.105 54.840 0.254 0.000 0.752 671 L CB -0.858 41.341 42.059 0.232 0.000 0.899 671 L HN 0.472 nan 8.230 nan 0.000 0.433 672 H N -0.573 118.581 119.070 0.140 0.000 2.457 672 H HA -0.136 4.436 4.556 0.027 0.000 0.297 672 H C 2.033 177.384 175.328 0.038 0.000 1.092 672 H CA 1.903 58.007 56.048 0.093 0.000 1.309 672 H CB 0.183 29.980 29.762 0.059 0.000 1.382 672 H HN 0.543 nan 8.280 nan 0.000 0.535 673 E N -0.901 119.359 120.200 0.099 0.000 2.150 673 E HA -0.169 4.198 4.350 0.027 0.000 0.193 673 E C 1.202 177.616 176.600 -0.310 0.000 0.985 673 E CA 0.998 57.344 56.400 -0.091 0.000 0.814 673 E CB 0.025 29.660 29.700 -0.108 0.000 0.752 673 E HN 0.648 nan 8.360 nan 0.000 0.466 674 Y N -1.174 118.948 120.300 -0.296 0.000 2.448 674 Y HA 0.057 4.624 4.550 0.027 0.000 0.289 674 Y C 0.366 175.663 175.900 -1.005 0.000 1.114 674 Y CA 0.446 58.151 58.100 -0.658 0.000 1.235 674 Y CB 0.546 38.444 38.460 -0.936 0.000 1.045 674 Y HN -0.109 nan 8.280 nan 0.000 0.554 675 F N -0.525 119.306 119.950 -0.198 0.000 2.809 675 F HA 0.354 4.897 4.527 0.027 0.000 0.369 675 F C -2.166 173.423 175.800 -0.352 0.000 1.225 675 F CA -2.383 55.475 58.000 -0.235 0.000 1.201 675 F CB 1.204 40.070 39.000 -0.224 0.000 1.527 675 F HN -0.172 nan 8.300 nan 0.000 0.565 676 P HA -0.154 nan 4.420 nan 0.000 0.219 676 P C 1.218 178.327 177.300 -0.319 0.000 1.146 676 P CA 1.279 64.092 63.100 -0.479 0.000 0.808 676 P CB 0.356 31.912 31.700 -0.240 0.000 0.779 677 E N -1.079 119.045 120.200 -0.126 0.000 2.427 677 E HA -0.018 4.348 4.350 0.027 0.000 0.196 677 E C 1.022 177.617 176.600 -0.008 0.000 1.028 677 E CA 0.095 56.472 56.400 -0.038 0.000 0.864 677 E CB -0.630 29.066 29.700 -0.007 0.000 0.813 677 E HN 0.367 nan 8.360 nan 0.000 0.514 678 M N 1.754 121.344 119.600 -0.016 0.000 2.246 678 M HA -0.030 4.467 4.480 0.027 0.000 0.350 678 M C 0.008 176.385 176.300 0.128 0.000 1.406 678 M CA 0.333 55.655 55.300 0.036 0.000 1.089 678 M CB 0.494 33.122 32.600 0.047 0.000 1.782 678 M HN -0.173 nan 8.290 nan 0.000 0.457 679 Q N 5.812 125.653 119.800 0.070 0.000 2.307 679 Q HA 0.400 4.756 4.340 0.027 0.000 0.262 679 Q C -1.406 174.617 176.000 0.038 0.000 0.961 679 Q CA -0.548 55.296 55.803 0.068 0.000 0.882 679 Q CB 1.067 29.823 28.738 0.032 0.000 1.264 679 Q HN 0.832 nan 8.270 nan 0.000 0.446 680 I N 5.807 126.400 120.570 0.038 0.000 2.294 680 I HA -0.047 4.139 4.170 0.027 0.000 0.295 680 I C 0.836 176.953 176.117 -0.001 0.000 1.098 680 I CA -0.231 61.079 61.300 0.016 0.000 1.277 680 I CB 0.697 38.703 38.000 0.009 0.000 1.434 680 I HN 0.721 nan 8.210 nan 0.000 0.498 681 L N 6.947 128.161 121.223 -0.015 0.000 2.095 681 L HA 0.252 4.609 4.340 0.027 0.000 0.204 681 L C 0.828 177.698 176.870 0.001 0.000 1.080 681 L CA 1.195 56.028 54.840 -0.013 0.000 0.759 681 L CB -0.074 41.967 42.059 -0.030 0.000 0.914 681 L HN 0.689 nan 8.230 nan 0.000 0.439 682 A N -2.463 120.361 122.820 0.007 0.000 2.555 682 A HA 0.404 4.740 4.320 0.027 0.000 0.297 682 A C 0.261 177.869 177.584 0.040 0.000 1.060 682 A CA 0.094 52.146 52.037 0.025 0.000 0.710 682 A CB 0.518 19.542 19.000 0.041 0.000 1.282 682 A HN -0.137 nan 8.150 nan 0.000 0.399 683 V N 1.529 121.464 119.914 0.036 0.000 2.867 683 V HA 0.040 4.176 4.120 0.027 0.000 0.260 683 V C 0.925 177.068 176.094 0.082 0.000 1.099 683 V CA 2.596 64.922 62.300 0.043 0.000 1.122 683 V CB 0.095 31.925 31.823 0.011 0.000 0.708 683 V HN 1.196 nan 8.190 nan 0.000 0.490 684 S N -0.548 115.205 115.700 0.089 0.000 2.707 684 S HA 0.619 5.105 4.470 0.027 0.000 0.312 684 S C 0.480 175.166 174.600 0.144 0.000 1.116 684 S CA -0.014 58.261 58.200 0.125 0.000 1.078 684 S CB 1.207 64.468 63.200 0.101 0.000 0.997 684 S HN 0.454 nan 8.310 nan 0.000 0.477 685 G N 3.046 111.972 108.800 0.210 0.000 3.609 685 G HA2 0.210 4.187 3.960 0.027 0.000 0.280 685 G HA3 0.210 4.187 3.960 0.027 0.000 0.280 685 G C 0.397 175.482 174.900 0.308 0.000 1.155 685 G CA -0.580 44.677 45.100 0.262 0.000 0.876 685 G HN 0.811 nan 8.290 nan 0.000 0.535 686 N N -1.589 117.249 118.700 0.230 0.000 2.782 686 N HA -0.227 4.530 4.740 0.027 0.000 0.251 686 N C 0.234 175.889 175.510 0.241 0.000 1.101 686 N CA 0.728 53.891 53.050 0.187 0.000 0.764 686 N CB -1.620 36.949 38.487 0.137 0.000 1.122 686 N HN 0.516 nan 8.380 nan 0.000 0.561 687 Y N -0.471 119.915 120.300 0.144 0.000 2.485 687 Y HA 0.275 4.842 4.550 0.028 0.000 0.260 687 Y C 1.657 177.624 175.900 0.112 0.000 1.173 687 Y CA -0.200 57.972 58.100 0.121 0.000 1.252 687 Y CB -0.009 38.584 38.460 0.221 0.000 1.123 687 Y HN 0.347 nan 8.280 nan 0.000 0.524 688 C N -0.703 118.671 119.300 0.123 0.000 2.455 688 C HA -0.061 4.415 4.460 0.027 0.000 0.281 688 C C 1.157 176.130 174.990 -0.028 0.000 1.237 688 C CA 1.126 60.183 59.018 0.065 0.000 1.726 688 C CB -1.207 26.593 27.740 0.100 0.000 2.068 688 C HN 0.338 nan 8.230 nan 0.000 0.466 689 T N 0.721 115.264 114.554 -0.018 0.000 2.824 689 T HA 0.406 4.773 4.350 0.027 0.000 0.280 689 T C -1.039 173.686 174.700 0.042 0.000 0.995 689 T CA 0.055 62.172 62.100 0.028 0.000 1.009 689 T CB 1.478 70.356 68.868 0.018 0.000 0.955 689 T HN 0.333 nan 8.240 nan 0.000 0.452 690 D N 1.729 122.164 120.400 0.057 0.000 2.280 690 D HA 0.330 4.986 4.640 0.027 0.000 0.236 690 D C 0.085 176.414 176.300 0.047 0.000 1.082 690 D CA -0.503 53.529 54.000 0.054 0.000 0.834 690 D CB 0.480 41.316 40.800 0.060 0.000 1.100 690 D HN 0.496 nan 8.370 nan 0.000 0.486 691 K N 0.710 121.136 120.400 0.043 0.000 3.274 691 K HA -0.243 4.093 4.320 0.027 0.000 0.300 691 K C -0.619 175.996 176.600 0.025 0.000 1.230 691 K CA 0.858 57.166 56.287 0.035 0.000 0.884 691 K CB -0.893 31.628 32.500 0.036 0.000 1.242 691 K HN 0.317 nan 8.250 nan 0.000 0.467 692 K N 0.111 120.526 120.400 0.025 0.000 2.422 692 K HA 0.366 4.702 4.320 0.027 0.000 0.251 692 K C -2.684 173.923 176.600 0.012 0.000 0.933 692 K CA -2.066 54.232 56.287 0.017 0.000 0.798 692 K CB 1.492 34.006 32.500 0.024 0.000 1.238 692 K HN -0.221 nan 8.250 nan 0.000 0.428 693 P HA 0.288 nan 4.420 nan 0.000 0.271 693 P C -1.364 175.936 177.300 0.000 0.000 1.216 693 P CA -0.416 62.678 63.100 -0.010 0.000 0.771 693 P CB 1.142 32.823 31.700 -0.032 0.000 0.864 694 A N 2.012 124.838 122.820 0.010 0.000 2.513 694 A HA 0.551 4.888 4.320 0.027 0.000 0.296 694 A C 0.773 178.382 177.584 0.042 0.000 1.052 694 A CA -0.137 51.910 52.037 0.016 0.000 0.714 694 A CB 1.089 20.093 19.000 0.006 0.000 1.279 694 A HN 0.397 nan 8.150 nan 0.000 0.397 695 A N 1.773 124.622 122.820 0.047 0.000 2.067 695 A HA -0.013 4.323 4.320 0.027 0.000 0.219 695 A C 1.718 179.360 177.584 0.098 0.000 1.158 695 A CA 1.695 53.797 52.037 0.108 0.000 0.661 695 A CB -0.520 18.535 19.000 0.092 0.000 0.801 695 A HN 1.219 nan 8.150 nan 0.000 0.452 696 I N -0.275 120.293 120.570 -0.004 0.000 2.286 696 I HA -0.253 3.934 4.170 0.027 0.000 0.248 696 I C 1.778 177.850 176.117 -0.075 0.000 1.115 696 I CA 1.465 62.701 61.300 -0.106 0.000 1.392 696 I CB -0.144 37.686 38.000 -0.284 0.000 1.065 696 I HN 0.272 nan 8.210 nan 0.000 0.418 697 N N 0.506 119.203 118.700 -0.005 0.000 2.188 697 N HA -0.240 4.517 4.740 0.027 0.000 0.184 697 N C 1.453 177.023 175.510 0.101 0.000 1.018 697 N CA 1.386 54.453 53.050 0.029 0.000 0.858 697 N CB -0.578 37.943 38.487 0.057 0.000 0.989 697 N HN 0.619 nan 8.380 nan 0.000 0.426 698 W N 1.456 122.734 121.300 -0.037 0.000 2.379 698 W HA -0.037 4.638 4.660 0.025 0.000 0.307 698 W C 1.467 177.972 176.519 -0.022 0.000 1.200 698 W CA 0.788 58.125 57.345 -0.013 0.000 1.297 698 W CB -0.159 29.308 29.460 0.012 0.000 1.140 698 W HN -0.026 nan 8.180 nan 0.000 0.507 699 I N 0.319 120.859 120.570 -0.049 0.000 2.480 699 I HA -0.185 4.002 4.170 0.027 0.000 0.251 699 I C 1.969 177.982 176.117 -0.173 0.000 1.124 699 I CA 1.318 62.517 61.300 -0.167 0.000 1.444 699 I CB -0.331 37.647 38.000 -0.038 0.000 1.098 699 I HN -0.136 nan 8.210 nan 0.000 0.428 700 E N 0.368 120.483 120.200 -0.142 0.000 2.431 700 E HA 0.227 4.593 4.350 0.027 0.000 0.200 700 E C 0.501 177.033 176.600 -0.113 0.000 0.995 700 E CA 0.470 56.786 56.400 -0.140 0.000 0.915 700 E CB 0.578 30.163 29.700 -0.191 0.000 0.930 700 E HN 0.358 nan 8.360 nan 0.000 0.496 701 G N 0.707 109.446 108.800 -0.102 0.000 2.758 701 G HA2 -0.230 3.746 3.960 0.027 0.000 0.686 701 G HA3 -0.230 3.746 3.960 0.027 0.000 0.686 701 G C -0.726 174.153 174.900 -0.034 0.000 1.389 701 G CA -0.161 44.899 45.100 -0.067 0.000 0.845 701 G HN 0.257 nan 8.290 nan 0.000 0.572 702 R N 0.570 121.067 120.500 -0.004 0.000 2.563 702 R HA 0.582 4.939 4.340 0.027 0.000 0.262 702 R C 0.924 177.243 176.300 0.030 0.000 1.128 702 R CA 0.776 56.885 56.100 0.015 0.000 0.969 702 R CB 0.993 31.306 30.300 0.022 0.000 1.251 702 R HN 2.846 nan 8.270 nan 0.000 0.442 703 G N 3.249 112.070 108.800 0.036 0.000 2.531 703 G HA2 -0.322 3.654 3.960 0.027 0.000 0.274 703 G HA3 -0.322 3.654 3.960 0.027 0.000 0.274 703 G C -1.070 173.847 174.900 0.028 0.000 1.159 703 G CA 0.194 45.317 45.100 0.038 0.000 0.969 703 G HN 0.496 nan 8.290 nan 0.000 0.554 704 K N 0.936 121.353 120.400 0.028 0.000 2.211 704 K HA 0.651 4.987 4.320 0.027 0.000 0.275 704 K C -0.312 176.295 176.600 0.012 0.000 1.024 704 K CA 0.050 56.348 56.287 0.018 0.000 0.887 704 K CB 1.641 34.151 32.500 0.016 0.000 1.084 704 K HN 0.470 nan 8.250 nan 0.000 0.463 705 S N 1.680 117.377 115.700 -0.004 0.000 2.442 705 S HA 0.515 5.002 4.470 0.027 0.000 0.297 705 S C -1.001 173.589 174.600 -0.016 0.000 1.131 705 S CA -0.846 57.342 58.200 -0.021 0.000 1.092 705 S CB 1.090 64.261 63.200 -0.048 0.000 0.998 705 S HN 0.425 nan 8.310 nan 0.000 0.478 706 V N 3.340 123.247 119.914 -0.012 0.000 3.114 706 V HA 0.890 5.026 4.120 0.027 0.000 0.308 706 V C -1.226 174.865 176.094 -0.005 0.000 1.168 706 V CA -0.589 61.707 62.300 -0.007 0.000 1.015 706 V CB 2.172 33.995 31.823 -0.001 0.000 1.050 706 V HN 0.609 nan 8.190 nan 0.000 0.433 707 V N 4.797 124.710 119.914 -0.002 0.000 2.735 707 V HA 0.831 4.967 4.120 0.027 0.000 0.310 707 V C -0.593 175.506 176.094 0.009 0.000 1.061 707 V CA -0.073 62.229 62.300 0.005 0.000 0.913 707 V CB 1.583 33.410 31.823 0.007 0.000 1.005 707 V HN 1.354 nan 8.190 nan 0.000 0.428 708 C N 5.388 124.690 119.300 0.004 0.000 2.889 708 C HA 0.957 5.433 4.460 0.027 0.000 0.307 708 C C -0.922 174.052 174.990 -0.027 0.000 1.251 708 C CA -0.070 58.946 59.018 -0.003 0.000 1.593 708 C CB 1.595 29.330 27.740 -0.009 0.000 2.104 708 C HN 1.102 nan 8.230 nan 0.000 0.476 709 E N 2.309 122.488 120.200 -0.035 0.000 2.401 709 E HA 0.756 5.122 4.350 0.027 0.000 0.280 709 E C -1.476 175.079 176.600 -0.077 0.000 1.039 709 E CA -0.739 55.596 56.400 -0.108 0.000 0.814 709 E CB 1.622 31.314 29.700 -0.012 0.000 1.275 709 E HN 1.125 nan 8.360 nan 0.000 0.448 710 A N 0.933 123.663 122.820 -0.150 0.000 2.608 710 A HA 0.596 4.932 4.320 0.027 0.000 0.292 710 A C -1.679 175.874 177.584 -0.051 0.000 1.066 710 A CA -0.672 51.333 52.037 -0.054 0.000 0.676 710 A CB 1.917 20.894 19.000 -0.039 0.000 1.277 710 A HN 0.370 nan 8.150 nan 0.000 0.413 711 V N 2.403 122.338 119.914 0.036 0.000 2.448 711 V HA 0.448 4.584 4.120 0.027 0.000 0.295 711 V C -0.804 175.314 176.094 0.040 0.000 1.025 711 V CA -0.468 61.876 62.300 0.073 0.000 0.859 711 V CB 1.476 33.370 31.823 0.118 0.000 0.988 711 V HN 0.640 nan 8.190 nan 0.000 0.431 712 I N 6.449 127.038 120.570 0.032 0.000 2.330 712 I HA 0.388 4.574 4.170 0.027 0.000 0.286 712 I C -2.424 173.710 176.117 0.029 0.000 1.025 712 I CA -2.771 58.543 61.300 0.023 0.000 1.197 712 I CB 1.183 39.190 38.000 0.012 0.000 1.358 712 I HN 0.337 nan 8.210 nan 0.000 0.467 713 P HA -0.004 nan 4.420 nan 0.000 0.264 713 P C 0.882 178.195 177.300 0.022 0.000 1.179 713 P CA 0.260 63.376 63.100 0.026 0.000 0.763 713 P CB 0.879 32.593 31.700 0.022 0.000 0.806 714 A N 4.371 127.204 122.820 0.022 0.000 1.927 714 A HA -0.296 4.041 4.320 0.027 0.000 0.220 714 A C 2.057 179.650 177.584 0.016 0.000 1.185 714 A CA 1.912 53.960 52.037 0.018 0.000 0.639 714 A CB -1.081 17.929 19.000 0.017 0.000 0.820 714 A HN 0.562 nan 8.150 nan 0.000 0.451 715 K N -0.691 119.718 120.400 0.015 0.000 2.148 715 K HA -0.031 4.306 4.320 0.027 0.000 0.204 715 K C 1.833 178.442 176.600 0.016 0.000 1.050 715 K CA 1.255 57.551 56.287 0.014 0.000 0.942 715 K CB -0.177 32.331 32.500 0.013 0.000 0.724 715 K HN 0.330 nan 8.250 nan 0.000 0.446 716 V N 0.605 120.529 119.914 0.016 0.000 2.427 716 V HA -0.201 3.935 4.120 0.027 0.000 0.248 716 V C 2.233 178.338 176.094 0.017 0.000 1.051 716 V CA 1.240 63.550 62.300 0.017 0.000 1.048 716 V CB -0.140 31.693 31.823 0.017 0.000 0.666 716 V HN 0.087 nan 8.190 nan 0.000 0.456 717 V N 0.266 120.189 119.914 0.016 0.000 2.332 717 V HA -0.286 3.851 4.120 0.027 0.000 0.248 717 V C 2.603 178.706 176.094 0.015 0.000 1.055 717 V CA 2.245 64.553 62.300 0.014 0.000 1.038 717 V CB -0.780 31.050 31.823 0.012 0.000 0.651 717 V HN 0.506 nan 8.190 nan 0.000 0.450 718 R N -0.251 120.258 120.500 0.015 0.000 2.062 718 R HA -0.108 4.249 4.340 0.027 0.000 0.229 718 R C 2.334 178.648 176.300 0.023 0.000 1.128 718 R CA 1.578 57.688 56.100 0.017 0.000 0.960 718 R CB -0.291 30.017 30.300 0.015 0.000 0.855 718 R HN 0.590 nan 8.270 nan 0.000 0.432 719 E N 0.150 120.362 120.200 0.021 0.000 2.028 719 E HA -0.112 4.255 4.350 0.027 0.000 0.190 719 E C 2.059 178.674 176.600 0.025 0.000 0.984 719 E CA 1.293 57.706 56.400 0.022 0.000 0.800 719 E CB 0.147 29.858 29.700 0.018 0.000 0.758 719 E HN 0.069 nan 8.360 nan 0.000 0.448 720 V N 1.096 121.024 119.914 0.024 0.000 2.379 720 V HA -0.132 4.005 4.120 0.027 0.000 0.243 720 V C 2.124 178.239 176.094 0.034 0.000 1.035 720 V CA 1.157 63.473 62.300 0.027 0.000 1.035 720 V CB -0.240 31.597 31.823 0.023 0.000 0.673 720 V HN 0.225 nan 8.190 nan 0.000 0.457 721 L N -0.318 120.924 121.223 0.032 0.000 2.446 721 L HA 0.130 4.486 4.340 0.027 0.000 0.219 721 L C 0.831 177.730 176.870 0.047 0.000 1.116 721 L CA 0.185 55.045 54.840 0.034 0.000 0.844 721 L CB -0.213 41.856 42.059 0.018 0.000 0.970 721 L HN 0.277 nan 8.230 nan 0.000 0.457 722 K N 0.381 120.812 120.400 0.052 0.000 3.117 722 K HA -0.176 4.160 4.320 0.027 0.000 0.269 722 K C 0.137 176.747 176.600 0.017 0.000 1.098 722 K CA 0.988 57.319 56.287 0.074 0.000 0.785 722 K CB -2.422 30.193 32.500 0.193 0.000 1.242 722 K HN 0.471 nan 8.250 nan 0.000 0.491 723 T N -1.472 113.079 114.554 -0.005 0.000 2.612 723 T HA 0.572 4.938 4.350 0.027 0.000 0.296 723 T C -1.154 173.538 174.700 -0.014 0.000 1.148 723 T CA 0.329 62.410 62.100 -0.033 0.000 1.077 723 T CB 1.738 70.569 68.868 -0.063 0.000 1.591 723 T HN 0.302 nan 8.240 nan 0.000 0.479 724 T N -1.278 113.265 114.554 -0.017 0.000 2.930 724 T HA 0.503 4.870 4.350 0.027 0.000 0.290 724 T C 1.063 175.761 174.700 -0.003 0.000 1.052 724 T CA -0.135 61.962 62.100 -0.006 0.000 1.017 724 T CB 1.111 69.976 68.868 -0.005 0.000 1.137 724 T HN 0.451 nan 8.240 nan 0.000 0.511 725 T N 0.404 114.961 114.554 0.005 0.000 2.746 725 T HA -0.090 4.276 4.350 0.027 0.000 0.267 725 T C 1.662 176.368 174.700 0.010 0.000 1.039 725 T CA 1.798 63.905 62.100 0.012 0.000 1.142 725 T CB -0.414 68.466 68.868 0.020 0.000 0.866 725 T HN 0.845 nan 8.240 nan 0.000 0.444 726 E N 0.741 120.945 120.200 0.007 0.000 2.110 726 E HA -0.138 4.228 4.350 0.027 0.000 0.193 726 E C 2.328 178.928 176.600 -0.000 0.000 0.988 726 E CA 1.056 57.459 56.400 0.006 0.000 0.804 726 E CB -0.180 29.523 29.700 0.004 0.000 0.745 726 E HN 0.481 nan 8.360 nan 0.000 0.458 727 A N 0.981 123.797 122.820 -0.008 0.000 1.873 727 A HA -0.162 4.174 4.320 0.027 0.000 0.215 727 A C 2.189 179.764 177.584 -0.016 0.000 1.186 727 A CA 1.412 53.439 52.037 -0.017 0.000 0.616 727 A CB -0.396 18.587 19.000 -0.029 0.000 0.823 727 A HN 0.263 nan 8.150 nan 0.000 0.442 728 M N -0.324 119.268 119.600 -0.013 0.000 2.073 728 M HA -0.169 4.327 4.480 0.027 0.000 0.258 728 M C 2.209 178.509 176.300 -0.001 0.000 1.070 728 M CA 1.637 56.931 55.300 -0.010 0.000 1.103 728 M CB -1.243 31.354 32.600 -0.004 0.000 1.321 728 M HN 0.438 nan 8.290 nan 0.000 0.405 729 I N -0.531 120.044 120.570 0.009 0.000 2.226 729 I HA -0.258 3.928 4.170 0.027 0.000 0.245 729 I C 2.361 178.486 176.117 0.014 0.000 1.100 729 I CA 1.123 62.434 61.300 0.018 0.000 1.374 729 I CB -0.370 37.645 38.000 0.025 0.000 1.057 729 I HN 0.232 nan 8.210 nan 0.000 0.413 730 E N 0.559 120.763 120.200 0.006 0.000 2.077 730 E HA -0.157 4.210 4.350 0.027 0.000 0.193 730 E C 2.210 178.810 176.600 0.001 0.000 0.989 730 E CA 1.163 57.566 56.400 0.003 0.000 0.800 730 E CB -0.172 29.527 29.700 -0.002 0.000 0.746 730 E HN 0.235 nan 8.360 nan 0.000 0.452 731 V N 0.874 120.785 119.914 -0.006 0.000 2.358 731 V HA -0.243 3.893 4.120 0.027 0.000 0.246 731 V C 2.123 178.216 176.094 -0.001 0.000 1.047 731 V CA 1.912 64.205 62.300 -0.010 0.000 1.035 731 V CB -0.715 31.094 31.823 -0.023 0.000 0.658 731 V HN 0.310 nan 8.190 nan 0.000 0.452 732 N N 0.357 119.061 118.700 0.006 0.000 2.043 732 N HA -0.157 4.600 4.740 0.027 0.000 0.193 732 N C 1.686 177.215 175.510 0.032 0.000 1.037 732 N CA 1.809 54.871 53.050 0.019 0.000 0.851 732 N CB -0.245 38.256 38.487 0.025 0.000 1.027 732 N HN 0.444 nan 8.380 nan 0.000 0.422 733 I N 0.335 120.922 120.570 0.029 0.000 2.208 733 I HA -0.257 3.930 4.170 0.027 0.000 0.245 733 I C 1.443 177.580 176.117 0.033 0.000 1.097 733 I CA 1.015 62.336 61.300 0.034 0.000 1.363 733 I CB -0.307 37.709 38.000 0.026 0.000 1.051 733 I HN 0.301 nan 8.210 nan 0.000 0.413 734 N N 0.314 119.026 118.700 0.021 0.000 2.446 734 N HA -0.104 4.652 4.740 0.027 0.000 0.179 734 N C 1.638 177.156 175.510 0.012 0.000 1.054 734 N CA 0.681 53.740 53.050 0.015 0.000 0.905 734 N CB 0.249 38.740 38.487 0.006 0.000 0.973 734 N HN 0.464 nan 8.380 nan 0.000 0.448 735 K N 0.887 121.293 120.400 0.011 0.000 2.218 735 K HA 0.112 4.449 4.320 0.027 0.000 0.214 735 K C 1.118 177.724 176.600 0.011 0.000 1.033 735 K CA 0.255 56.542 56.287 -0.000 0.000 0.949 735 K CB 0.160 32.653 32.500 -0.012 0.000 0.993 735 K HN -0.144 nan 8.250 nan 0.000 0.464 736 N N 1.008 119.728 118.700 0.033 0.000 2.381 736 N HA -0.049 4.707 4.740 0.027 0.000 0.182 736 N C 1.679 177.294 175.510 0.174 0.000 1.025 736 N CA 0.874 53.966 53.050 0.070 0.000 0.888 736 N CB 0.131 38.665 38.487 0.079 0.000 0.965 736 N HN 0.262 nan 8.380 nan 0.000 0.438 737 L N -1.004 120.309 121.223 0.150 0.000 2.488 737 L HA 0.142 4.499 4.340 0.027 0.000 0.186 737 L C 2.018 178.989 176.870 0.168 0.000 1.124 737 L CA 0.227 55.193 54.840 0.210 0.000 0.838 737 L CB -0.543 41.578 42.059 0.103 0.000 1.107 737 L HN -0.175 nan 8.230 nan 0.000 0.494 738 V N 0.677 120.644 119.914 0.087 0.000 2.358 738 V HA -0.144 3.992 4.120 0.027 0.000 0.246 738 V C 2.601 178.719 176.094 0.039 0.000 1.047 738 V CA 2.061 64.396 62.300 0.059 0.000 1.035 738 V CB -1.350 30.494 31.823 0.034 0.000 0.658 738 V HN 0.577 nan 8.190 nan 0.000 0.452 739 G N -0.268 108.545 108.800 0.021 0.000 2.459 739 G HA2 -0.253 3.723 3.960 0.027 0.000 0.217 739 G HA3 -0.253 3.723 3.960 0.027 0.000 0.217 739 G C 1.847 176.724 174.900 -0.039 0.000 1.183 739 G CA 1.228 46.321 45.100 -0.011 0.000 0.776 739 G HN 0.503 nan 8.290 nan 0.000 0.552 740 S N 1.025 116.688 115.700 -0.061 0.000 2.383 740 S HA -0.034 4.453 4.470 0.027 0.000 0.229 740 S C 2.730 177.245 174.600 -0.141 0.000 1.030 740 S CA 1.237 59.316 58.200 -0.201 0.000 1.002 740 S CB -0.332 62.593 63.200 -0.457 0.000 0.829 740 S HN 0.612 nan 8.310 nan 0.000 0.467 741 A N 1.592 124.430 122.820 0.031 0.000 1.898 741 A HA -0.041 4.296 4.320 0.027 0.000 0.216 741 A C 2.057 179.648 177.584 0.011 0.000 1.181 741 A CA 1.325 53.408 52.037 0.076 0.000 0.620 741 A CB -0.484 18.588 19.000 0.121 0.000 0.819 741 A HN 0.349 nan 8.150 nan 0.000 0.442 742 M N -0.145 119.455 119.600 -0.001 0.000 2.213 742 M HA -0.033 4.463 4.480 0.027 0.000 0.263 742 M C 2.262 178.544 176.300 -0.030 0.000 1.062 742 M CA 1.226 56.519 55.300 -0.011 0.000 1.105 742 M CB -1.549 31.044 32.600 -0.010 0.000 1.385 742 M HN 0.463 nan 8.290 nan 0.000 0.417 743 A N -0.680 122.108 122.820 -0.053 0.000 2.206 743 A HA 0.376 4.713 4.320 0.027 0.000 0.211 743 A C 1.511 179.049 177.584 -0.077 0.000 1.158 743 A CA 0.874 52.870 52.037 -0.069 0.000 0.761 743 A CB -0.912 18.031 19.000 -0.096 0.000 0.801 743 A HN 0.659 nan 8.150 nan 0.000 0.473 744 G N -0.237 108.521 108.800 -0.070 0.000 2.289 744 G HA2 -0.155 3.822 3.960 0.027 0.000 0.280 744 G HA3 -0.155 3.822 3.960 0.027 0.000 0.280 744 G C 0.144 174.977 174.900 -0.112 0.000 1.089 744 G CA 0.537 45.598 45.100 -0.064 0.000 0.939 744 G HN 1.047 nan 8.290 nan 0.000 0.499 745 S N -0.586 115.001 115.700 -0.188 0.000 2.554 745 S HA 0.742 5.229 4.470 0.027 0.000 0.278 745 S C 0.363 174.780 174.600 -0.306 0.000 1.242 745 S CA -0.822 57.192 58.200 -0.310 0.000 1.051 745 S CB 0.450 63.334 63.200 -0.527 0.000 0.986 745 S HN 0.420 nan 8.310 nan 0.000 0.502 746 I N 4.295 124.683 120.570 -0.304 0.000 2.420 746 I HA 0.418 4.605 4.170 0.027 0.000 0.282 746 I C 1.223 176.998 176.117 -0.571 0.000 1.019 746 I CA 0.125 61.240 61.300 -0.309 0.000 1.130 746 I CB 0.180 38.079 38.000 -0.168 0.000 1.262 746 I HN 1.025 nan 8.210 nan 0.000 0.454 747 G N 4.892 113.094 108.800 -0.996 0.000 2.195 747 G HA2 -0.204 3.772 3.960 0.027 0.000 0.246 747 G HA3 -0.204 3.772 3.960 0.027 0.000 0.246 747 G C 0.843 175.296 174.900 -0.744 0.000 0.984 747 G CA -0.049 44.215 45.100 -1.392 0.000 0.633 747 G HN 0.901 nan 8.290 nan 0.000 0.525 748 G N -0.002 108.387 108.800 -0.684 0.000 4.084 748 G HA2 0.479 4.455 3.960 0.027 0.000 0.293 748 G HA3 0.479 4.455 3.960 0.027 0.000 0.293 748 G C 0.066 174.643 174.900 -0.540 0.000 1.303 748 G CA -0.444 44.365 45.100 -0.485 0.000 1.289 748 G HN 0.392 nan 8.290 nan 0.000 0.609 749 Y N 1.613 121.801 120.300 -0.188 0.000 2.903 749 Y HA 0.243 4.808 4.550 0.026 0.000 0.387 749 Y C 0.719 176.606 175.900 -0.022 0.000 1.189 749 Y CA -0.855 57.196 58.100 -0.082 0.000 1.856 749 Y CB -0.393 38.042 38.460 -0.040 0.000 1.917 749 Y HN 0.589 nan 8.280 nan 0.000 0.448 750 N N -1.922 116.789 118.700 0.018 0.000 2.934 750 N HA 0.656 5.412 4.740 0.027 0.000 0.253 750 N C 0.087 175.607 175.510 0.016 0.000 1.466 750 N CA -0.514 52.562 53.050 0.045 0.000 0.858 750 N CB 0.732 39.252 38.487 0.057 0.000 1.459 750 N HN -0.039 nan 8.380 nan 0.000 0.532 751 A N -0.620 122.228 122.820 0.047 0.000 1.850 751 A HA 0.043 4.379 4.320 0.027 0.000 0.212 751 A C 0.648 178.289 177.584 0.095 0.000 1.208 751 A CA 1.668 53.719 52.037 0.023 0.000 0.609 751 A CB -0.770 18.212 19.000 -0.031 0.000 0.860 751 A HN 0.980 nan 8.150 nan 0.000 0.448 752 H N -3.168 115.883 119.070 -0.032 0.000 3.186 752 H HA 0.593 5.160 4.556 0.019 0.000 0.219 752 H C 0.595 175.899 175.328 -0.040 0.000 1.393 752 H CA -0.221 55.804 56.048 -0.039 0.000 1.183 752 H CB -1.038 28.704 29.762 -0.033 0.000 2.346 752 H HN 0.251 nan 8.280 nan 0.000 0.535 753 A N 1.257 124.075 122.820 -0.003 0.000 1.948 753 A HA -0.054 4.282 4.320 0.027 0.000 0.220 753 A C 2.591 180.083 177.584 -0.153 0.000 1.177 753 A CA 2.158 54.141 52.037 -0.090 0.000 0.636 753 A CB -0.882 18.099 19.000 -0.033 0.000 0.815 753 A HN 0.704 nan 8.150 nan 0.000 0.449 754 A N 0.064 122.812 122.820 -0.119 0.000 1.940 754 A HA -0.237 4.100 4.320 0.027 0.000 0.219 754 A C 1.959 179.445 177.584 -0.163 0.000 1.176 754 A CA 1.932 53.885 52.037 -0.139 0.000 0.631 754 A CB -0.635 18.307 19.000 -0.095 0.000 0.814 754 A HN 0.554 nan 8.150 nan 0.000 0.446 755 N N -0.180 118.413 118.700 -0.179 0.000 2.084 755 N HA -0.114 4.643 4.740 0.027 0.000 0.190 755 N C 1.490 176.878 175.510 -0.203 0.000 1.030 755 N CA 1.598 54.541 53.050 -0.180 0.000 0.849 755 N CB -0.408 37.953 38.487 -0.209 0.000 1.012 755 N HN 0.450 nan 8.380 nan 0.000 0.423 756 I N 0.205 120.610 120.570 -0.274 0.000 2.233 756 I HA -0.150 4.036 4.170 0.027 0.000 0.243 756 I C 2.230 178.253 176.117 -0.156 0.000 1.093 756 I CA 0.521 61.703 61.300 -0.196 0.000 1.380 756 I CB -0.515 37.367 38.000 -0.197 0.000 1.067 756 I HN -0.125 nan 8.210 nan 0.000 0.413 757 V N 0.297 120.083 119.914 -0.214 0.000 2.287 757 V HA -0.333 3.804 4.120 0.027 0.000 0.248 757 V C 2.482 178.341 176.094 -0.391 0.000 1.053 757 V CA 2.557 64.651 62.300 -0.343 0.000 1.027 757 V CB -1.167 30.384 31.823 -0.454 0.000 0.646 757 V HN 0.477 nan 8.190 nan 0.000 0.447 758 T N 0.340 114.733 114.554 -0.269 0.000 2.708 758 T HA -0.174 4.193 4.350 0.027 0.000 0.266 758 T C 2.052 176.733 174.700 -0.033 0.000 1.037 758 T CA 1.660 63.668 62.100 -0.154 0.000 1.146 758 T CB -0.468 68.337 68.868 -0.106 0.000 0.865 758 T HN 0.581 nan 8.240 nan 0.000 0.435 759 A N 1.042 123.840 122.820 -0.038 0.000 1.902 759 A HA 0.002 4.339 4.320 0.027 0.000 0.217 759 A C 2.303 179.914 177.584 0.045 0.000 1.181 759 A CA 1.190 53.228 52.037 0.002 0.000 0.623 759 A CB -0.749 18.240 19.000 -0.018 0.000 0.818 759 A HN 0.523 nan 8.150 nan 0.000 0.443 760 I N -1.978 118.630 120.570 0.063 0.000 2.252 760 I HA -0.229 3.958 4.170 0.027 0.000 0.245 760 I C 2.342 178.579 176.117 0.199 0.000 1.102 760 I CA 1.096 62.465 61.300 0.113 0.000 1.385 760 I CB -0.390 37.685 38.000 0.125 0.000 1.064 760 I HN 0.324 nan 8.210 nan 0.000 0.414 761 Y N 0.904 121.189 120.300 -0.024 0.000 2.145 761 Y HA -0.206 4.359 4.550 0.025 0.000 0.286 761 Y C 2.443 178.337 175.900 -0.011 0.000 1.145 761 Y CA 1.197 59.287 58.100 -0.017 0.000 1.148 761 Y CB -0.668 37.783 38.460 -0.016 0.000 0.981 761 Y HN 0.093 nan 8.280 nan 0.000 0.507 762 I N -0.852 119.813 120.570 0.159 0.000 2.315 762 I HA -0.280 3.907 4.170 0.027 0.000 0.248 762 I C 2.500 178.649 176.117 0.055 0.000 1.117 762 I CA 1.140 62.491 61.300 0.085 0.000 1.404 762 I CB -0.596 37.441 38.000 0.063 0.000 1.071 762 I HN 0.124 nan 8.210 nan 0.000 0.419 763 A N -0.408 122.444 122.820 0.054 0.000 1.969 763 A HA -0.172 4.165 4.320 0.027 0.000 0.218 763 A C 2.037 179.632 177.584 0.018 0.000 1.169 763 A CA 1.308 53.365 52.037 0.034 0.000 0.635 763 A CB -0.795 18.224 19.000 0.033 0.000 0.810 763 A HN 0.567 nan 8.150 nan 0.000 0.445 764 C N -0.771 118.535 119.300 0.010 0.000 2.688 764 C HA 0.507 4.983 4.460 0.027 0.000 0.297 764 C C 1.756 176.714 174.990 -0.053 0.000 1.308 764 C CA -0.176 58.826 59.018 -0.026 0.000 1.726 764 C CB -1.153 26.560 27.740 -0.046 0.000 1.982 764 C HN 1.023 nan 8.230 nan 0.000 0.604 765 G N 1.326 110.107 108.800 -0.031 0.000 2.179 765 G HA2 -0.199 3.778 3.960 0.027 0.000 0.257 765 G HA3 -0.199 3.778 3.960 0.027 0.000 0.257 765 G C 0.152 175.006 174.900 -0.078 0.000 1.010 765 G CA 0.195 45.272 45.100 -0.038 0.000 0.736 765 G HN 0.520 nan 8.290 nan 0.000 0.513 766 Q N -0.006 119.715 119.800 -0.132 0.000 2.272 766 Q HA 0.361 4.717 4.340 0.027 0.000 0.192 766 Q C -0.023 175.932 176.000 -0.074 0.000 1.059 766 Q CA -0.390 55.268 55.803 -0.242 0.000 1.084 766 Q CB 0.395 28.693 28.738 -0.733 0.000 1.139 766 Q HN 0.339 nan 8.270 nan 0.000 0.593 767 D N -0.233 120.145 120.400 -0.037 0.000 2.428 767 D HA 0.295 4.951 4.640 0.027 0.000 0.221 767 D C 0.259 176.674 176.300 0.192 0.000 1.123 767 D CA -0.188 53.851 54.000 0.064 0.000 0.869 767 D CB 1.022 41.851 40.800 0.048 0.000 1.032 767 D HN 0.496 nan 8.370 nan 0.000 0.506 768 A N 3.738 126.660 122.820 0.170 0.000 2.024 768 A HA -0.097 4.239 4.320 0.027 0.000 0.220 768 A C 2.043 179.686 177.584 0.098 0.000 1.164 768 A CA 1.669 53.808 52.037 0.170 0.000 0.643 768 A CB -0.264 18.797 19.000 0.101 0.000 0.806 768 A HN 0.619 nan 8.150 nan 0.000 0.451 769 A N -0.891 121.977 122.820 0.080 0.000 2.121 769 A HA -0.149 4.188 4.320 0.027 0.000 0.218 769 A C 1.903 179.520 177.584 0.056 0.000 1.154 769 A CA 1.344 53.411 52.037 0.050 0.000 0.679 769 A CB -0.407 18.618 19.000 0.043 0.000 0.795 769 A HN 0.658 nan 8.150 nan 0.000 0.458 770 Q N 0.112 119.974 119.800 0.103 0.000 2.482 770 Q HA -0.101 4.255 4.340 0.027 0.000 0.209 770 Q C 1.351 177.385 176.000 0.057 0.000 0.961 770 Q CA 0.571 56.443 55.803 0.114 0.000 0.945 770 Q CB -0.093 28.755 28.738 0.183 0.000 1.012 770 Q HN 0.896 nan 8.270 nan 0.000 0.515 771 N N -0.568 118.119 118.700 -0.022 0.000 2.309 771 N HA -0.133 4.623 4.740 0.027 0.000 0.182 771 N C 1.428 176.890 175.510 -0.079 0.000 1.018 771 N CA 0.984 53.948 53.050 -0.143 0.000 0.876 771 N CB -0.662 37.716 38.487 -0.182 0.000 0.972 771 N HN 0.002 nan 8.380 nan 0.000 0.434 772 V N 0.596 120.490 119.914 -0.033 0.000 2.231 772 V HA -0.210 3.926 4.120 0.027 0.000 0.250 772 V C 2.476 178.559 176.094 -0.018 0.000 1.058 772 V CA 2.363 64.648 62.300 -0.025 0.000 1.022 772 V CB -1.291 30.528 31.823 -0.007 0.000 0.640 772 V HN 0.621 nan 8.190 nan 0.000 0.445 773 G N -2.008 106.797 108.800 0.008 0.000 2.595 773 G HA2 -0.085 3.892 3.960 0.027 0.000 0.213 773 G HA3 -0.085 3.892 3.960 0.027 0.000 0.213 773 G C 1.695 176.621 174.900 0.042 0.000 1.141 773 G CA 0.721 45.840 45.100 0.032 0.000 0.806 773 G HN 0.477 nan 8.290 nan 0.000 0.530 774 S N 1.010 116.724 115.700 0.024 0.000 2.447 774 S HA -0.048 4.439 4.470 0.027 0.000 0.233 774 S C 2.463 177.046 174.600 -0.029 0.000 1.006 774 S CA 1.004 59.216 58.200 0.020 0.000 0.957 774 S CB -0.044 63.167 63.200 0.018 0.000 0.773 774 S HN 0.304 nan 8.310 nan 0.000 0.507 775 S N 1.773 117.439 115.700 -0.058 0.000 2.522 775 S HA 0.104 4.590 4.470 0.027 0.000 0.227 775 S C 0.508 175.110 174.600 0.005 0.000 0.986 775 S CA -0.096 58.067 58.200 -0.061 0.000 0.929 775 S CB -0.216 62.931 63.200 -0.089 0.000 0.769 775 S HN 0.458 nan 8.310 nan 0.000 0.529 776 N N 1.718 120.455 118.700 0.061 0.000 2.294 776 N HA 0.054 4.811 4.740 0.027 0.000 0.263 776 N C -0.480 175.187 175.510 0.262 0.000 1.281 776 N CA 0.454 53.595 53.050 0.152 0.000 0.846 776 N CB 0.296 38.985 38.487 0.337 0.000 1.061 776 N HN 0.293 nan 8.380 nan 0.000 0.478 777 C N 3.649 123.105 119.300 0.261 0.000 3.247 777 C HA 0.575 5.051 4.460 0.027 0.000 0.375 777 C C -1.028 174.157 174.990 0.326 0.000 1.102 777 C CA -0.979 58.218 59.018 0.298 0.000 1.227 777 C CB 0.502 28.323 27.740 0.136 0.000 1.586 777 C HN 0.755 nan 8.230 nan 0.000 0.544 778 I N 4.652 125.451 120.570 0.382 0.000 2.418 778 I HA 0.562 4.748 4.170 0.027 0.000 0.287 778 I C -0.235 175.992 176.117 0.184 0.000 1.008 778 I CA 0.327 61.826 61.300 0.332 0.000 1.104 778 I CB 1.897 40.134 38.000 0.395 0.000 1.264 778 I HN 0.776 nan 8.210 nan 0.000 0.438 779 T N 8.153 122.793 114.554 0.143 0.000 2.771 779 T HA 0.570 4.936 4.350 0.027 0.000 0.281 779 T C -0.397 174.347 174.700 0.072 0.000 0.982 779 T CA -0.369 61.781 62.100 0.083 0.000 0.978 779 T CB 0.875 69.784 68.868 0.068 0.000 0.930 779 T HN 0.347 nan 8.240 nan 0.000 0.447 780 L N 3.647 124.899 121.223 0.048 0.000 2.354 780 L HA 0.702 5.058 4.340 0.027 0.000 0.269 780 L C -0.466 176.427 176.870 0.040 0.000 1.005 780 L CA -0.892 53.985 54.840 0.061 0.000 0.819 780 L CB 2.067 44.182 42.059 0.094 0.000 1.311 780 L HN 0.437 nan 8.230 nan 0.000 0.423 781 M N 2.935 122.575 119.600 0.068 0.000 2.386 781 M HA 0.447 4.943 4.480 0.027 0.000 0.293 781 M C -1.173 175.199 176.300 0.120 0.000 1.120 781 M CA -0.438 54.905 55.300 0.071 0.000 0.909 781 M CB 2.983 35.603 32.600 0.032 0.000 1.661 781 M HN 0.654 nan 8.290 nan 0.000 0.452 782 E N 1.799 122.106 120.200 0.179 0.000 2.412 782 E HA 0.780 5.147 4.350 0.027 0.000 0.279 782 E C -1.557 175.120 176.600 0.128 0.000 0.984 782 E CA -1.179 55.305 56.400 0.140 0.000 0.788 782 E CB 1.699 31.478 29.700 0.131 0.000 1.277 782 E HN 0.697 nan 8.360 nan 0.000 0.455 783 A N 1.368 124.231 122.820 0.071 0.000 2.477 783 A HA 0.494 4.830 4.320 0.027 0.000 0.246 783 A C -0.055 177.558 177.584 0.047 0.000 1.078 783 A CA 0.271 52.341 52.037 0.054 0.000 0.770 783 A CB 0.760 19.778 19.000 0.030 0.000 1.011 783 A HN 0.486 nan 8.150 nan 0.000 0.494 784 S N 0.127 115.858 115.700 0.053 0.000 2.685 784 S HA 0.843 5.329 4.470 0.027 0.000 0.282 784 S C -0.171 174.447 174.600 0.029 0.000 1.159 784 S CA 0.618 58.840 58.200 0.037 0.000 0.833 784 S CB 1.368 64.614 63.200 0.077 0.000 1.151 784 S HN 2.748 nan 8.310 nan 0.000 0.485 785 G N 2.225 111.036 108.800 0.018 0.000 2.662 785 G HA2 -0.068 3.908 3.960 0.027 0.000 0.686 785 G HA3 -0.068 3.908 3.960 0.027 0.000 0.686 785 G C -2.534 172.370 174.900 0.008 0.000 1.271 785 G CA -0.299 44.811 45.100 0.016 0.000 0.816 785 G HN 0.564 nan 8.290 nan 0.000 0.608 786 P HA -0.053 nan 4.420 nan 0.000 0.216 786 P C 2.012 179.315 177.300 0.004 0.000 1.150 786 P CA 2.807 65.909 63.100 0.003 0.000 0.837 786 P CB 0.006 31.709 31.700 0.004 0.000 0.786 787 T N -6.380 108.178 114.554 0.007 0.000 3.060 787 T HA 0.124 4.491 4.350 0.027 0.000 0.249 787 T C 0.800 175.505 174.700 0.008 0.000 1.079 787 T CA -0.118 61.986 62.100 0.006 0.000 1.013 787 T CB -0.917 67.955 68.868 0.007 0.000 0.975 787 T HN 0.110 nan 8.240 nan 0.000 0.518 788 N N 0.592 119.298 118.700 0.010 0.000 2.776 788 N HA -0.171 4.585 4.740 0.027 0.000 0.249 788 N C -0.326 175.194 175.510 0.017 0.000 1.111 788 N CA 0.684 53.742 53.050 0.013 0.000 0.711 788 N CB -0.631 37.861 38.487 0.008 0.000 1.065 788 N HN 0.510 nan 8.380 nan 0.000 0.556 789 E N -0.081 120.130 120.200 0.019 0.000 2.511 789 E HA 0.145 4.511 4.350 0.027 0.000 0.209 789 E C -0.593 176.022 176.600 0.026 0.000 0.986 789 E CA -0.046 56.366 56.400 0.020 0.000 0.974 789 E CB 0.424 30.133 29.700 0.015 0.000 1.030 789 E HN 0.316 nan 8.360 nan 0.000 0.490 790 D N 0.331 120.750 120.400 0.033 0.000 2.283 790 D HA 0.151 4.807 4.640 0.027 0.000 0.248 790 D C -0.435 175.899 176.300 0.058 0.000 1.072 790 D CA -0.456 53.569 54.000 0.041 0.000 0.929 790 D CB 1.497 42.324 40.800 0.045 0.000 1.182 790 D HN -0.031 nan 8.370 nan 0.000 0.433 791 L N 2.700 123.957 121.223 0.057 0.000 2.262 791 L HA 0.206 4.562 4.340 0.027 0.000 0.288 791 L C -1.152 175.773 176.870 0.093 0.000 1.035 791 L CA -0.643 54.236 54.840 0.065 0.000 0.820 791 L CB 0.375 42.452 42.059 0.030 0.000 1.204 791 L HN 0.231 nan 8.230 nan 0.000 0.424 792 Y N 6.235 126.542 120.300 0.012 0.000 2.313 792 Y HA 0.588 5.158 4.550 0.034 0.000 0.332 792 Y C -0.728 175.182 175.900 0.017 0.000 1.071 792 Y CA -0.522 57.586 58.100 0.014 0.000 1.169 792 Y CB 0.931 39.397 38.460 0.011 0.000 1.192 792 Y HN 0.623 nan 8.280 nan 0.000 0.487 793 I N 5.993 126.139 120.570 -0.707 0.000 2.619 793 I HA 0.562 4.748 4.170 0.027 0.000 0.292 793 I C -1.462 174.256 176.117 -0.664 0.000 1.100 793 I CA -0.371 60.627 61.300 -0.503 0.000 1.043 793 I CB 1.698 39.571 38.000 -0.211 0.000 1.239 793 I HN 0.774 nan 8.210 nan 0.000 0.420 794 S N 5.838 121.307 115.700 -0.385 0.000 2.549 794 S HA 0.702 5.188 4.470 0.027 0.000 0.280 794 S C -1.325 173.237 174.600 -0.064 0.000 1.109 794 S CA -0.630 57.444 58.200 -0.209 0.000 0.905 794 S CB 1.664 64.813 63.200 -0.085 0.000 1.081 794 S HN 0.683 nan 8.310 nan 0.000 0.477 795 C N 2.336 121.621 119.300 -0.026 0.000 2.397 795 C HA 0.792 5.269 4.460 0.027 0.000 0.325 795 C C -0.224 174.786 174.990 0.033 0.000 1.201 795 C CA -0.344 58.686 59.018 0.019 0.000 1.377 795 C CB 1.064 28.812 27.740 0.014 0.000 2.038 795 C HN 0.973 nan 8.230 nan 0.000 0.457 796 T N 5.119 119.711 114.554 0.063 0.000 2.791 796 T HA 0.517 4.884 4.350 0.027 0.000 0.288 796 T C -0.358 174.389 174.700 0.078 0.000 0.999 796 T CA -0.217 61.907 62.100 0.041 0.000 0.952 796 T CB 0.733 69.605 68.868 0.006 0.000 0.938 796 T HN 0.559 nan 8.240 nan 0.000 0.444 797 M N 5.389 125.018 119.600 0.049 0.000 2.006 797 M HA 0.265 4.762 4.480 0.027 0.000 0.314 797 M C -1.813 174.504 176.300 0.028 0.000 0.926 797 M CA -2.164 53.185 55.300 0.081 0.000 0.906 797 M CB 2.395 35.035 32.600 0.067 0.000 1.422 797 M HN 0.273 nan 8.290 nan 0.000 0.397 798 P HA -0.023 nan 4.420 nan 0.000 0.233 798 P C 0.015 177.311 177.300 -0.006 0.000 1.167 798 P CA 0.764 63.821 63.100 -0.072 0.000 0.770 798 P CB 0.251 31.806 31.700 -0.241 0.000 0.837 799 S N -0.842 114.891 115.700 0.056 0.000 2.407 799 S HA 0.376 4.862 4.470 0.027 0.000 0.166 799 S C -0.181 174.467 174.600 0.079 0.000 1.445 799 S CA -0.678 57.559 58.200 0.063 0.000 1.260 799 S CB -1.062 62.186 63.200 0.079 0.000 1.401 799 S HN -0.080 nan 8.310 nan 0.000 0.379 800 I N 2.264 122.880 120.570 0.077 0.000 2.363 800 I HA 0.195 4.381 4.170 0.027 0.000 0.292 800 I C 0.094 176.280 176.117 0.115 0.000 1.075 800 I CA -0.057 61.312 61.300 0.115 0.000 1.333 800 I CB 0.554 38.616 38.000 0.103 0.000 1.415 800 I HN 0.426 nan 8.210 nan 0.000 0.502 801 E N 7.531 127.826 120.200 0.158 0.000 2.044 801 E HA 0.597 4.963 4.350 0.027 0.000 0.282 801 E C -0.650 175.985 176.600 0.058 0.000 1.031 801 E CA -0.101 56.363 56.400 0.107 0.000 0.824 801 E CB 1.570 31.340 29.700 0.116 0.000 1.076 801 E HN 0.474 nan 8.360 nan 0.000 0.395 802 I N 1.512 122.065 120.570 -0.029 0.000 3.066 802 I HA 0.698 4.885 4.170 0.027 0.000 0.307 802 I C -0.911 175.135 176.117 -0.118 0.000 1.366 802 I CA -0.520 60.686 61.300 -0.156 0.000 0.972 802 I CB 2.176 40.097 38.000 -0.132 0.000 1.307 802 I HN 0.580 nan 8.210 nan 0.000 0.470 803 G N 0.552 109.260 108.800 -0.154 0.000 2.623 803 G HA2 0.448 4.424 3.960 0.027 0.000 0.290 803 G HA3 0.448 4.424 3.960 0.027 0.000 0.290 803 G C -0.523 174.306 174.900 -0.119 0.000 1.437 803 G CA 0.264 45.296 45.100 -0.113 0.000 0.798 803 G HN 0.622 nan 8.290 nan 0.000 0.488 804 T N -2.902 111.592 114.554 -0.099 0.000 3.145 804 T HA 0.530 4.896 4.350 0.027 0.000 0.281 804 T C -0.100 174.551 174.700 -0.082 0.000 1.003 804 T CA 0.136 62.184 62.100 -0.088 0.000 0.901 804 T CB 0.381 69.206 68.868 -0.072 0.000 1.112 804 T HN 1.275 nan 8.240 nan 0.000 0.535 805 V N 0.277 120.137 119.914 -0.089 0.000 2.932 805 V HA 0.752 4.888 4.120 0.027 0.000 0.307 805 V C -0.010 176.038 176.094 -0.077 0.000 1.147 805 V CA 0.776 63.025 62.300 -0.085 0.000 0.951 805 V CB 1.185 32.943 31.823 -0.108 0.000 1.031 805 V HN 1.109 nan 8.190 nan 0.000 0.426 806 G N 3.552 112.316 108.800 -0.061 0.000 2.746 806 G HA2 0.456 4.433 3.960 0.027 0.000 0.685 806 G HA3 0.456 4.433 3.960 0.027 0.000 0.685 806 G C 0.812 175.687 174.900 -0.042 0.000 1.350 806 G CA 0.231 45.302 45.100 -0.048 0.000 0.837 806 G HN 2.730 nan 8.290 nan 0.000 0.564 807 G N -0.305 108.478 108.800 -0.029 0.000 2.582 807 G HA2 0.162 4.139 3.960 0.027 0.000 0.288 807 G HA3 0.162 4.139 3.960 0.027 0.000 0.288 807 G C 1.963 176.852 174.900 -0.018 0.000 1.247 807 G CA 1.967 47.054 45.100 -0.021 0.000 0.972 807 G HN 2.519 nan 8.290 nan 0.000 0.557 808 G N -0.705 108.085 108.800 -0.018 0.000 2.498 808 G HA2 0.131 4.107 3.960 0.027 0.000 0.219 808 G HA3 0.131 4.107 3.960 0.027 0.000 0.219 808 G C 1.896 176.783 174.900 -0.022 0.000 1.119 808 G CA 2.324 47.418 45.100 -0.010 0.000 0.766 808 G HN 1.978 nan 8.290 nan 0.000 0.552 809 T N -1.652 112.878 114.554 -0.040 0.000 3.113 809 T HA -0.009 4.357 4.350 0.027 0.000 0.263 809 T C 1.891 176.568 174.700 -0.038 0.000 1.143 809 T CA 0.918 62.990 62.100 -0.046 0.000 1.090 809 T CB -0.202 68.629 68.868 -0.063 0.000 0.922 809 T HN 0.118 nan 8.240 nan 0.000 0.521 810 N N 0.871 119.552 118.700 -0.032 0.000 2.416 810 N HA 0.197 4.953 4.740 0.027 0.000 0.177 810 N C 0.422 175.912 175.510 -0.034 0.000 1.036 810 N CA 0.196 53.227 53.050 -0.031 0.000 0.901 810 N CB -0.201 38.271 38.487 -0.025 0.000 0.976 810 N HN 0.507 nan 8.380 nan 0.000 0.444 811 L N 1.206 122.413 121.223 -0.027 0.000 2.397 811 L HA 0.139 4.495 4.340 0.027 0.000 0.271 811 L C 1.789 178.632 176.870 -0.044 0.000 1.148 811 L CA -0.358 54.461 54.840 -0.035 0.000 0.825 811 L CB 0.905 42.968 42.059 0.006 0.000 1.117 811 L HN -0.037 nan 8.230 nan 0.000 0.456 812 L N 2.826 124.004 121.223 -0.075 0.000 2.012 812 L HA -0.154 4.202 4.340 0.027 0.000 0.210 812 L C -0.390 176.453 176.870 -0.044 0.000 1.073 812 L CA 1.585 56.384 54.840 -0.068 0.000 0.748 812 L CB -1.480 40.519 42.059 -0.100 0.000 0.891 812 L HN 0.600 nan 8.230 nan 0.000 0.431 813 P HA -0.186 nan 4.420 nan 0.000 0.214 813 P C 1.399 178.696 177.300 -0.005 0.000 1.163 813 P CA 1.137 64.231 63.100 -0.010 0.000 0.883 813 P CB -0.110 31.600 31.700 0.016 0.000 0.788 814 Q N -0.170 119.629 119.800 -0.002 0.000 2.226 814 Q HA -0.184 4.172 4.340 0.027 0.000 0.204 814 Q C 1.987 177.978 176.000 -0.015 0.000 0.975 814 Q CA 1.441 57.241 55.803 -0.006 0.000 0.866 814 Q CB -1.212 27.522 28.738 -0.006 0.000 0.915 814 Q HN 0.470 nan 8.270 nan 0.000 0.440 815 Q N 0.462 120.249 119.800 -0.021 0.000 2.167 815 Q HA 0.007 4.363 4.340 0.027 0.000 0.202 815 Q C 2.134 178.125 176.000 -0.015 0.000 0.970 815 Q CA 1.179 56.969 55.803 -0.023 0.000 0.855 815 Q CB -0.131 28.590 28.738 -0.028 0.000 0.911 815 Q HN 0.507 nan 8.270 nan 0.000 0.438 816 A N 0.274 123.086 122.820 -0.013 0.000 1.877 816 A HA -0.216 4.121 4.320 0.027 0.000 0.216 816 A C 2.298 179.883 177.584 0.002 0.000 1.186 816 A CA 1.394 53.428 52.037 -0.006 0.000 0.620 816 A CB -0.996 18.000 19.000 -0.006 0.000 0.822 816 A HN 0.493 nan 8.150 nan 0.000 0.443 817 C N -0.890 118.411 119.300 0.003 0.000 2.425 817 C HA -0.030 4.447 4.460 0.027 0.000 0.277 817 C C 2.649 177.643 174.990 0.008 0.000 1.280 817 C CA 0.982 60.005 59.018 0.009 0.000 1.744 817 C CB -1.502 26.243 27.740 0.009 0.000 1.989 817 C HN 0.621 nan 8.230 nan 0.000 0.491 818 L N 0.053 121.274 121.223 -0.003 0.000 2.093 818 L HA -0.198 4.159 4.340 0.027 0.000 0.208 818 L C 2.761 179.636 176.870 0.009 0.000 1.085 818 L CA 1.442 56.278 54.840 -0.007 0.000 0.755 818 L CB -0.660 41.385 42.059 -0.023 0.000 0.904 818 L HN 0.441 nan 8.230 nan 0.000 0.435 819 Q N -0.722 119.084 119.800 0.009 0.000 2.124 819 Q HA -0.253 4.104 4.340 0.027 0.000 0.202 819 Q C 2.279 178.299 176.000 0.033 0.000 0.977 819 Q CA 1.532 57.345 55.803 0.017 0.000 0.850 819 Q CB -0.154 28.589 28.738 0.007 0.000 0.901 819 Q HN 0.477 nan 8.270 nan 0.000 0.429 820 M N 0.300 119.921 119.600 0.035 0.000 2.144 820 M HA -0.206 4.290 4.480 0.027 0.000 0.260 820 M C 1.495 177.849 176.300 0.090 0.000 1.067 820 M CA 1.496 56.826 55.300 0.049 0.000 1.095 820 M CB 0.116 32.742 32.600 0.043 0.000 1.365 820 M HN 0.218 nan 8.290 nan 0.000 0.406 821 L N -1.002 120.280 121.223 0.098 0.000 2.558 821 L HA 0.157 4.513 4.340 0.027 0.000 0.225 821 L C 1.266 178.254 176.870 0.196 0.000 1.128 821 L CA 0.409 55.352 54.840 0.172 0.000 0.868 821 L CB -0.343 41.756 42.059 0.066 0.000 1.006 821 L HN 0.644 nan 8.230 nan 0.000 0.454 822 G N 0.756 109.623 108.800 0.111 0.000 2.160 822 G HA2 -0.256 3.721 3.960 0.027 0.000 0.244 822 G HA3 -0.256 3.721 3.960 0.027 0.000 0.244 822 G C 0.552 175.494 174.900 0.071 0.000 1.022 822 G CA 0.373 45.528 45.100 0.092 0.000 0.741 822 G HN 0.348 nan 8.290 nan 0.000 0.508 823 V N -3.314 116.626 119.914 0.042 0.000 3.159 823 V HA 0.489 4.625 4.120 0.027 0.000 0.333 823 V C 0.639 176.727 176.094 -0.010 0.000 1.424 823 V CA 0.146 62.454 62.300 0.013 0.000 1.125 823 V CB 0.900 32.717 31.823 -0.010 0.000 1.075 823 V HN 0.384 nan 8.190 nan 0.000 0.482 824 Q N 2.129 121.925 119.800 -0.006 0.000 2.313 824 Q HA 0.481 4.838 4.340 0.027 0.000 0.266 824 Q C 0.740 176.725 176.000 -0.025 0.000 0.989 824 Q CA 1.809 57.601 55.803 -0.019 0.000 0.890 824 Q CB 0.972 29.702 28.738 -0.013 0.000 1.200 824 Q HN 1.113 nan 8.270 nan 0.000 0.396 825 G N 2.737 111.513 108.800 -0.039 0.000 2.693 825 G HA2 -0.174 3.802 3.960 0.027 0.000 0.226 825 G HA3 -0.174 3.802 3.960 0.027 0.000 0.226 825 G C -0.683 174.181 174.900 -0.059 0.000 1.354 825 G CA -0.330 44.741 45.100 -0.048 0.000 0.873 825 G HN 0.992 nan 8.290 nan 0.000 0.562 826 A N -1.277 121.502 122.820 -0.069 0.000 2.371 826 A HA 0.537 4.873 4.320 0.027 0.000 0.257 826 A C 0.786 178.345 177.584 -0.041 0.000 1.089 826 A CA 0.762 52.746 52.037 -0.087 0.000 0.794 826 A CB 0.828 19.756 19.000 -0.119 0.000 1.029 826 A HN 2.318 nan 8.150 nan 0.000 0.488 827 C N 4.661 123.942 119.300 -0.031 0.000 2.176 827 C HA 0.459 4.936 4.460 0.027 0.000 0.329 827 C C 0.552 175.560 174.990 0.030 0.000 1.113 827 C CA -1.053 57.968 59.018 0.004 0.000 1.562 827 C CB -1.772 25.973 27.740 0.009 0.000 2.040 827 C HN 0.768 nan 8.230 nan 0.000 0.460 828 K N 4.434 124.856 120.400 0.037 0.000 2.350 828 K HA 0.358 4.694 4.320 0.027 0.000 0.279 828 K C 0.094 176.727 176.600 0.055 0.000 1.027 828 K CA -0.061 56.264 56.287 0.063 0.000 0.969 828 K CB 0.593 33.126 32.500 0.056 0.000 0.954 828 K HN 0.686 nan 8.250 nan 0.000 0.474 829 D N 0.011 120.450 120.400 0.065 0.000 2.277 829 D HA -0.160 4.496 4.640 0.027 0.000 0.167 829 D C -0.670 175.662 176.300 0.053 0.000 0.974 829 D CA 1.184 55.215 54.000 0.051 0.000 1.013 829 D CB -0.950 39.873 40.800 0.037 0.000 1.086 829 D HN 0.750 nan 8.370 nan 0.000 0.498 830 N N 0.104 118.841 118.700 0.062 0.000 2.884 830 N HA 0.227 4.983 4.740 0.027 0.000 0.211 830 N C -3.064 172.488 175.510 0.069 0.000 1.442 830 N CA -0.859 52.228 53.050 0.061 0.000 0.757 830 N CB 0.978 39.492 38.487 0.044 0.000 1.461 830 N HN -0.172 nan 8.380 nan 0.000 0.557 831 P HA 0.174 nan 4.420 nan 0.000 0.260 831 P C 0.894 178.238 177.300 0.074 0.000 1.172 831 P CA 1.198 64.372 63.100 0.125 0.000 0.760 831 P CB 0.437 32.318 31.700 0.302 0.000 0.773 832 G N 3.053 111.862 108.800 0.015 0.000 2.213 832 G HA2 -0.286 3.690 3.960 0.027 0.000 0.236 832 G HA3 -0.286 3.690 3.960 0.027 0.000 0.236 832 G C 1.165 176.068 174.900 0.006 0.000 0.991 832 G CA 0.405 45.510 45.100 0.007 0.000 0.629 832 G HN 0.511 nan 8.290 nan 0.000 0.517 833 E N 1.075 121.284 120.200 0.014 0.000 2.150 833 E HA -0.001 4.365 4.350 0.027 0.000 0.193 833 E C 2.233 178.836 176.600 0.005 0.000 0.985 833 E CA 1.693 58.103 56.400 0.016 0.000 0.814 833 E CB -0.264 29.451 29.700 0.026 0.000 0.752 833 E HN 0.493 nan 8.360 nan 0.000 0.466 834 N N -0.044 118.652 118.700 -0.006 0.000 2.142 834 N HA -0.067 4.689 4.740 0.027 0.000 0.186 834 N C 1.480 176.971 175.510 -0.032 0.000 1.023 834 N CA 1.453 54.494 53.050 -0.015 0.000 0.852 834 N CB -0.467 38.005 38.487 -0.024 0.000 0.998 834 N HN 0.272 nan 8.380 nan 0.000 0.424 835 A N 1.196 123.993 122.820 -0.038 0.000 1.898 835 A HA -0.051 4.285 4.320 0.027 0.000 0.216 835 A C 2.232 179.794 177.584 -0.036 0.000 1.181 835 A CA 0.985 52.993 52.037 -0.047 0.000 0.620 835 A CB -0.318 18.653 19.000 -0.048 0.000 0.819 835 A HN 0.204 nan 8.150 nan 0.000 0.442 836 R N -1.044 119.444 120.500 -0.020 0.000 2.081 836 R HA -0.163 4.193 4.340 0.027 0.000 0.235 836 R C 2.486 178.771 176.300 -0.026 0.000 1.131 836 R CA 1.597 57.689 56.100 -0.013 0.000 0.960 836 R CB -0.261 30.040 30.300 0.002 0.000 0.856 836 R HN 0.618 nan 8.270 nan 0.000 0.436 837 Q N 1.099 120.883 119.800 -0.028 0.000 2.050 837 Q HA -0.161 4.196 4.340 0.027 0.000 0.202 837 Q C 1.908 177.835 176.000 -0.122 0.000 0.980 837 Q CA 1.447 57.220 55.803 -0.050 0.000 0.840 837 Q CB -0.344 28.389 28.738 -0.009 0.000 0.898 837 Q HN 0.236 nan 8.270 nan 0.000 0.424 838 L N 0.168 121.329 121.223 -0.102 0.000 2.083 838 L HA -0.043 4.314 4.340 0.027 0.000 0.209 838 L C 2.086 178.900 176.870 -0.093 0.000 1.083 838 L CA 2.201 56.969 54.840 -0.120 0.000 0.752 838 L CB -1.115 40.887 42.059 -0.094 0.000 0.899 838 L HN 0.279 nan 8.230 nan 0.000 0.433 839 A N -0.517 122.269 122.820 -0.057 0.000 1.902 839 A HA -0.224 4.112 4.320 0.027 0.000 0.217 839 A C 2.432 179.994 177.584 -0.038 0.000 1.181 839 A CA 1.791 53.816 52.037 -0.021 0.000 0.623 839 A CB -0.534 18.463 19.000 -0.005 0.000 0.818 839 A HN 0.489 nan 8.150 nan 0.000 0.443 840 R N -0.672 119.790 120.500 -0.063 0.000 2.081 840 R HA -0.051 4.305 4.340 0.027 0.000 0.235 840 R C 1.994 178.223 176.300 -0.118 0.000 1.131 840 R CA 1.582 57.641 56.100 -0.069 0.000 0.960 840 R CB -0.476 29.788 30.300 -0.060 0.000 0.856 840 R HN 0.584 nan 8.270 nan 0.000 0.436 841 I N 0.130 120.570 120.570 -0.217 0.000 2.226 841 I HA -0.258 3.928 4.170 0.027 0.000 0.245 841 I C 2.218 178.253 176.117 -0.138 0.000 1.100 841 I CA 1.063 62.185 61.300 -0.296 0.000 1.374 841 I CB -0.185 37.535 38.000 -0.467 0.000 1.057 841 I HN -0.012 nan 8.210 nan 0.000 0.413 842 V N -0.010 119.857 119.914 -0.079 0.000 2.295 842 V HA -0.356 3.781 4.120 0.027 0.000 0.246 842 V C 2.581 178.662 176.094 -0.022 0.000 1.049 842 V CA 2.004 64.293 62.300 -0.017 0.000 1.024 842 V CB -0.530 31.329 31.823 0.060 0.000 0.648 842 V HN 0.637 nan 8.190 nan 0.000 0.447 843 C N 0.812 120.101 119.300 -0.020 0.000 2.429 843 C HA -0.074 4.402 4.460 0.027 0.000 0.277 843 C C 2.939 177.918 174.990 -0.018 0.000 1.262 843 C CA 0.981 59.992 59.018 -0.012 0.000 1.733 843 C CB -1.539 26.198 27.740 -0.005 0.000 2.010 843 C HN 0.659 nan 8.230 nan 0.000 0.483 844 G N -0.618 108.165 108.800 -0.028 0.000 2.402 844 G HA2 -0.142 3.834 3.960 0.027 0.000 0.216 844 G HA3 -0.142 3.834 3.960 0.027 0.000 0.216 844 G C 1.766 176.659 174.900 -0.011 0.000 1.162 844 G CA 1.552 46.642 45.100 -0.016 0.000 0.777 844 G HN 0.543 nan 8.290 nan 0.000 0.539 845 T N 0.841 115.381 114.554 -0.023 0.000 2.821 845 T HA -0.070 4.296 4.350 0.027 0.000 0.267 845 T C 2.504 177.189 174.700 -0.026 0.000 1.046 845 T CA 0.972 63.062 62.100 -0.018 0.000 1.139 845 T CB -0.207 68.646 68.868 -0.026 0.000 0.871 845 T HN 0.042 nan 8.240 nan 0.000 0.454 846 V N 1.797 121.690 119.914 -0.035 0.000 2.287 846 V HA -0.227 3.909 4.120 0.027 0.000 0.248 846 V C 2.462 178.551 176.094 -0.008 0.000 1.053 846 V CA 1.968 64.242 62.300 -0.044 0.000 1.027 846 V CB -0.569 31.233 31.823 -0.035 0.000 0.646 846 V HN 0.493 nan 8.190 nan 0.000 0.447 847 M N -0.280 119.318 119.600 -0.003 0.000 2.159 847 M HA -0.173 4.324 4.480 0.027 0.000 0.263 847 M C 2.099 178.406 176.300 0.012 0.000 1.063 847 M CA 2.202 57.502 55.300 0.001 0.000 1.110 847 M CB -0.268 32.322 32.600 -0.017 0.000 1.374 847 M HN 0.347 nan 8.290 nan 0.000 0.411 848 A N -0.016 122.812 122.820 0.014 0.000 1.902 848 A HA -0.027 4.309 4.320 0.027 0.000 0.217 848 A C 2.268 179.883 177.584 0.051 0.000 1.181 848 A CA 1.752 53.804 52.037 0.026 0.000 0.623 848 A CB -1.616 17.399 19.000 0.025 0.000 0.818 848 A HN 0.627 nan 8.150 nan 0.000 0.443 849 G N -0.509 108.325 108.800 0.057 0.000 2.418 849 G HA2 -0.183 3.793 3.960 0.027 0.000 0.217 849 G HA3 -0.183 3.793 3.960 0.027 0.000 0.217 849 G C 1.400 176.474 174.900 0.290 0.000 1.158 849 G CA 0.943 46.131 45.100 0.146 0.000 0.771 849 G HN 0.470 nan 8.290 nan 0.000 0.545 850 E N 0.129 120.438 120.200 0.181 0.000 2.085 850 E HA -0.104 4.262 4.350 0.027 0.000 0.194 850 E C 2.531 179.167 176.600 0.060 0.000 0.994 850 E CA 0.557 57.039 56.400 0.137 0.000 0.801 850 E CB -0.479 29.269 29.700 0.080 0.000 0.743 850 E HN 0.312 nan 8.360 nan 0.000 0.453 851 L N 1.046 122.295 121.223 0.043 0.000 2.012 851 L HA -0.163 4.193 4.340 0.027 0.000 0.210 851 L C 2.511 179.391 176.870 0.017 0.000 1.073 851 L CA 1.784 56.635 54.840 0.018 0.000 0.748 851 L CB -0.995 41.071 42.059 0.013 0.000 0.891 851 L HN 0.017 nan 8.230 nan 0.000 0.431 852 S N -1.440 114.281 115.700 0.036 0.000 2.371 852 S HA -0.126 4.360 4.470 0.027 0.000 0.224 852 S C 1.935 176.531 174.600 -0.007 0.000 1.029 852 S CA 1.204 59.421 58.200 0.028 0.000 0.978 852 S CB -0.371 62.859 63.200 0.051 0.000 0.833 852 S HN 0.364 nan 8.310 nan 0.000 0.466 853 L N 1.721 122.913 121.223 -0.052 0.000 2.056 853 L HA 0.086 4.442 4.340 0.027 0.000 0.207 853 L C 2.173 178.974 176.870 -0.116 0.000 1.078 853 L CA 1.843 56.583 54.840 -0.167 0.000 0.749 853 L CB -0.705 41.053 42.059 -0.500 0.000 0.901 853 L HN 0.293 nan 8.230 nan 0.000 0.433 854 M N -0.688 118.865 119.600 -0.079 0.000 2.213 854 M HA -0.103 4.394 4.480 0.027 0.000 0.263 854 M C 2.345 178.613 176.300 -0.053 0.000 1.062 854 M CA 1.578 56.844 55.300 -0.057 0.000 1.105 854 M CB -1.559 31.022 32.600 -0.031 0.000 1.385 854 M HN 0.453 nan 8.290 nan 0.000 0.417 855 A N 0.132 122.927 122.820 -0.042 0.000 1.929 855 A HA 0.094 4.431 4.320 0.027 0.000 0.216 855 A C 2.432 179.969 177.584 -0.078 0.000 1.176 855 A CA 1.764 53.774 52.037 -0.045 0.000 0.628 855 A CB -0.739 18.252 19.000 -0.014 0.000 0.816 855 A HN 0.454 nan 8.150 nan 0.000 0.444 856 A N -0.252 122.538 122.820 -0.050 0.000 1.898 856 A HA 0.025 4.361 4.320 0.027 0.000 0.216 856 A C 2.140 179.671 177.584 -0.087 0.000 1.181 856 A CA 1.368 53.382 52.037 -0.038 0.000 0.620 856 A CB -0.551 18.461 19.000 0.020 0.000 0.819 856 A HN 0.450 nan 8.150 nan 0.000 0.442 857 L N -0.844 120.332 121.223 -0.079 0.000 2.093 857 L HA -0.153 4.204 4.340 0.027 0.000 0.208 857 L C 3.014 179.832 176.870 -0.087 0.000 1.085 857 L CA 0.973 55.768 54.840 -0.075 0.000 0.755 857 L CB -0.429 41.588 42.059 -0.070 0.000 0.904 857 L HN 0.432 nan 8.230 nan 0.000 0.435 858 A N -0.288 122.474 122.820 -0.097 0.000 2.014 858 A HA -0.001 4.335 4.320 0.027 0.000 0.218 858 A C 2.308 179.807 177.584 -0.140 0.000 1.163 858 A CA 1.471 53.451 52.037 -0.095 0.000 0.652 858 A CB -0.405 18.550 19.000 -0.076 0.000 0.808 858 A HN 0.379 nan 8.150 nan 0.000 0.449 859 A N -1.988 120.686 122.820 -0.244 0.000 2.267 859 A HA 0.442 4.778 4.320 0.027 0.000 0.213 859 A C 1.643 178.998 177.584 -0.382 0.000 1.192 859 A CA 1.079 52.868 52.037 -0.413 0.000 0.851 859 A CB -0.619 17.895 19.000 -0.811 0.000 0.881 859 A HN 1.825 nan 8.150 nan 0.000 0.494 860 G N -0.868 107.807 108.800 -0.209 0.000 2.160 860 G HA2 -0.274 3.702 3.960 0.027 0.000 0.244 860 G HA3 -0.274 3.702 3.960 0.027 0.000 0.244 860 G C 0.234 175.183 174.900 0.082 0.000 1.022 860 G CA 0.631 45.698 45.100 -0.055 0.000 0.741 860 G HN 0.789 nan 8.290 nan 0.000 0.508 861 H N -1.391 117.668 119.070 -0.018 0.000 2.586 861 H HA 0.266 4.836 4.556 0.022 0.000 0.273 861 H C 2.361 177.676 175.328 -0.021 0.000 0.997 861 H CA 0.016 56.054 56.048 -0.017 0.000 1.177 861 H CB 0.498 30.251 29.762 -0.015 0.000 1.471 861 H HN 0.290 nan 8.280 nan 0.000 0.538 862 L N 1.251 122.522 121.223 0.080 0.000 2.261 862 L HA -0.165 4.191 4.340 0.027 0.000 0.216 862 L C 1.858 178.744 176.870 0.026 0.000 1.114 862 L CA 1.007 55.865 54.840 0.029 0.000 0.777 862 L CB -0.288 41.767 42.059 -0.006 0.000 0.910 862 L HN 0.095 nan 8.230 nan 0.000 0.440 863 V N -1.361 118.574 119.914 0.036 0.000 2.332 863 V HA -0.262 3.874 4.120 0.027 0.000 0.248 863 V C 1.376 177.476 176.094 0.010 0.000 1.055 863 V CA 1.149 63.461 62.300 0.021 0.000 1.038 863 V CB -1.051 30.788 31.823 0.026 0.000 0.651 863 V HN 0.359 nan 8.190 nan 0.000 0.450 864 K N 2.088 122.494 120.400 0.010 0.000 2.453 864 K HA 0.275 4.611 4.320 0.027 0.000 0.280 864 K C 0.258 176.853 176.600 -0.008 0.000 1.045 864 K CA 0.648 56.925 56.287 -0.016 0.000 1.059 864 K CB 0.250 32.720 32.500 -0.049 0.000 0.901 864 K HN 0.726 nan 8.250 nan 0.000 0.475 865 S N 0.000 115.693 115.700 -0.012 0.000 2.498 865 S HA 0.000 4.486 4.470 0.027 0.000 0.327 865 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 865 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517