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 1dq9_1_A 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 0.000 175.795 175.800 -0.008 0.000 0.967 461 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 461 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 462 L N 2.723 124.363 121.223 0.696 0.000 2.559 462 L HA 0.358 4.648 4.340 -0.082 0.000 0.274 462 L C 0.744 177.711 176.870 0.161 0.000 1.205 462 L CA 1.387 56.509 54.840 0.469 0.000 0.907 462 L CB -0.003 42.231 42.059 0.292 0.000 1.153 462 L HN 0.640 nan 8.230 nan 0.000 0.490 463 S N 2.278 118.041 115.700 0.104 0.000 3.860 463 S HA -0.168 4.253 4.470 -0.082 0.000 0.712 463 S C -0.002 174.595 174.600 -0.004 0.000 1.287 463 S CA 0.456 58.680 58.200 0.041 0.000 1.330 463 S CB -0.179 63.046 63.200 0.042 0.000 0.442 463 S HN 0.907 nan 8.310 nan 0.000 0.798 464 D N 0.589 120.983 120.400 -0.010 0.000 3.194 464 D HA 0.510 5.100 4.640 -0.082 0.000 0.290 464 D C 2.119 178.404 176.300 -0.024 0.000 1.280 464 D CA 1.270 55.254 54.000 -0.026 0.000 1.058 464 D CB -0.852 39.933 40.800 -0.025 0.000 1.241 464 D HN 0.733 nan 8.370 nan 0.000 0.421 465 A N 1.219 124.029 122.820 -0.016 0.000 2.042 465 A HA -0.247 4.024 4.320 -0.082 0.000 0.222 465 A C 1.808 179.383 177.584 -0.016 0.000 1.167 465 A CA 1.769 53.796 52.037 -0.016 0.000 0.649 465 A CB -0.581 18.413 19.000 -0.009 0.000 0.809 465 A HN 0.304 nan 8.150 nan 0.000 0.457 466 E N -0.320 119.875 120.200 -0.009 0.000 2.028 466 E HA -0.095 4.206 4.350 -0.082 0.000 0.190 466 E C 1.938 178.529 176.600 -0.014 0.000 0.984 466 E CA 1.065 57.461 56.400 -0.005 0.000 0.800 466 E CB -0.358 29.347 29.700 0.008 0.000 0.758 466 E HN 0.683 nan 8.360 nan 0.000 0.448 467 I N 1.628 122.187 120.570 -0.019 0.000 2.185 467 I HA -0.329 3.792 4.170 -0.082 0.000 0.246 467 I C 2.434 178.524 176.117 -0.045 0.000 1.088 467 I CA 1.198 62.479 61.300 -0.031 0.000 1.347 467 I CB -0.463 37.511 38.000 -0.043 0.000 1.041 467 I HN 0.114 nan 8.210 nan 0.000 0.415 468 I N 0.291 120.833 120.570 -0.047 0.000 2.034 468 I HA -0.358 3.763 4.170 -0.082 0.000 0.228 468 I C 2.660 178.744 176.117 -0.054 0.000 1.041 468 I CA 1.564 62.829 61.300 -0.059 0.000 1.321 468 I CB -0.796 37.173 38.000 -0.052 0.000 1.062 468 I HN 0.252 nan 8.210 nan 0.000 0.389 469 Q N 0.398 120.175 119.800 -0.037 0.000 2.165 469 Q HA -0.293 3.997 4.340 -0.082 0.000 0.215 469 Q C 2.314 178.297 176.000 -0.029 0.000 1.010 469 Q CA 2.013 57.799 55.803 -0.028 0.000 0.896 469 Q CB -0.456 28.273 28.738 -0.016 0.000 0.956 469 Q HN 0.504 nan 8.270 nan 0.000 0.413 470 L N 0.476 121.683 121.223 -0.027 0.000 2.043 470 L HA -0.186 4.105 4.340 -0.082 0.000 0.212 470 L C 2.179 179.026 176.870 -0.038 0.000 1.075 470 L CA 1.627 56.453 54.840 -0.023 0.000 0.752 470 L CB -0.658 41.390 42.059 -0.019 0.000 0.891 470 L HN 0.154 nan 8.230 nan 0.000 0.432 471 V N 0.612 120.489 119.914 -0.062 0.000 2.221 471 V HA -0.277 3.794 4.120 -0.082 0.000 0.242 471 V C 2.351 178.367 176.094 -0.130 0.000 1.041 471 V CA 1.921 64.160 62.300 -0.102 0.000 0.995 471 V CB -0.788 30.959 31.823 -0.128 0.000 0.635 471 V HN 0.447 nan 8.190 nan 0.000 0.448 472 N N 0.354 118.976 118.700 -0.131 0.000 2.111 472 N HA -0.230 4.460 4.740 -0.082 0.000 0.197 472 N C 1.620 177.117 175.510 -0.022 0.000 1.011 472 N CA 1.975 54.954 53.050 -0.118 0.000 0.880 472 N CB -0.629 37.821 38.487 -0.062 0.000 1.031 472 N HN 0.554 nan 8.380 nan 0.000 0.444 473 A N 1.378 124.194 122.820 -0.007 0.000 1.819 473 A HA -0.069 4.201 4.320 -0.082 0.000 0.215 473 A C 1.686 179.299 177.584 0.048 0.000 1.226 473 A CA 1.257 53.308 52.037 0.024 0.000 0.608 473 A CB -0.382 18.623 19.000 0.008 0.000 0.877 473 A HN 0.110 nan 8.150 nan 0.000 0.452 474 K N 0.410 120.825 120.400 0.025 0.000 2.589 474 K HA -0.115 4.155 4.320 -0.082 0.000 0.195 474 K C 0.134 176.779 176.600 0.075 0.000 1.040 474 K CA 0.526 56.833 56.287 0.033 0.000 0.950 474 K CB -0.946 31.558 32.500 0.007 0.000 0.781 474 K HN 0.655 nan 8.250 nan 0.000 0.486 475 H N 0.735 119.787 119.070 -0.030 0.000 2.252 475 H HA -0.194 4.312 4.556 -0.082 0.000 0.309 475 H C -0.524 174.771 175.328 -0.056 0.000 0.889 475 H CA 0.411 56.437 56.048 -0.037 0.000 1.021 475 H CB -1.411 28.335 29.762 -0.027 0.000 1.597 475 H HN 0.170 nan 8.280 nan 0.000 0.317 476 I N 5.677 126.179 120.570 -0.114 0.000 2.472 476 I HA 0.152 4.273 4.170 -0.082 0.000 0.290 476 I C -1.610 174.402 176.117 -0.175 0.000 1.016 476 I CA -1.912 59.325 61.300 -0.105 0.000 1.348 476 I CB 0.920 38.849 38.000 -0.118 0.000 1.417 476 I HN 0.302 nan 8.210 nan 0.000 0.521 477 P HA 0.063 nan 4.420 nan 0.000 0.271 477 P C 0.361 177.443 177.300 -0.363 0.000 1.233 477 P CA -0.068 62.816 63.100 -0.360 0.000 0.764 477 P CB 1.025 32.180 31.700 -0.907 0.000 0.825 478 A N 4.430 127.143 122.820 -0.178 0.000 1.958 478 A HA -0.263 4.008 4.320 -0.082 0.000 0.221 478 A C 1.760 179.309 177.584 -0.060 0.000 1.178 478 A CA 2.085 54.060 52.037 -0.103 0.000 0.642 478 A CB -1.895 17.084 19.000 -0.034 0.000 0.816 478 A HN 0.748 nan 8.150 nan 0.000 0.453 479 Y N -0.951 119.337 120.300 -0.020 0.000 2.569 479 Y HA 0.071 4.572 4.550 -0.081 0.000 0.293 479 Y C 1.627 177.522 175.900 -0.009 0.000 1.144 479 Y CA 1.225 59.316 58.100 -0.016 0.000 1.321 479 Y CB -0.388 38.069 38.460 -0.005 0.000 0.982 479 Y HN 0.226 nan 8.280 nan 0.000 0.558 480 K N 0.512 120.775 120.400 -0.229 0.000 2.379 480 K HA 0.149 4.420 4.320 -0.082 0.000 0.194 480 K C 1.669 178.235 176.600 -0.058 0.000 1.031 480 K CA 0.245 56.456 56.287 -0.128 0.000 1.037 480 K CB -0.046 32.311 32.500 -0.239 0.000 0.824 480 K HN 0.350 nan 8.250 nan 0.000 0.516 481 L N 1.641 122.823 121.223 -0.068 0.000 2.171 481 L HA -0.300 3.990 4.340 -0.082 0.000 0.216 481 L C 2.008 178.872 176.870 -0.011 0.000 1.084 481 L CA 1.297 56.107 54.840 -0.050 0.000 0.771 481 L CB -0.282 41.742 42.059 -0.058 0.000 0.890 481 L HN 0.258 nan 8.230 nan 0.000 0.437 482 E N -0.846 119.371 120.200 0.027 0.000 2.150 482 E HA -0.147 4.154 4.350 -0.082 0.000 0.193 482 E C 1.948 178.591 176.600 0.072 0.000 0.985 482 E CA 1.670 58.123 56.400 0.088 0.000 0.814 482 E CB -0.392 29.388 29.700 0.134 0.000 0.752 482 E HN 0.600 nan 8.360 nan 0.000 0.466 483 T N -1.272 113.309 114.554 0.045 0.000 3.219 483 T HA 0.212 4.513 4.350 -0.082 0.000 0.249 483 T C 1.480 176.188 174.700 0.012 0.000 1.099 483 T CA 0.042 62.162 62.100 0.034 0.000 0.988 483 T CB -0.029 68.859 68.868 0.033 0.000 0.999 483 T HN 0.079 nan 8.240 nan 0.000 0.550 484 L N -0.483 120.740 121.223 -0.000 0.000 3.174 484 L HA 0.571 4.862 4.340 -0.082 0.000 0.283 484 L C -0.777 176.083 176.870 -0.016 0.000 1.187 484 L CA -0.213 54.623 54.840 -0.008 0.000 1.018 484 L CB 0.678 42.724 42.059 -0.022 0.000 1.433 484 L HN 0.158 nan 8.230 nan 0.000 0.593 485 I N 0.416 120.969 120.570 -0.028 0.000 2.436 485 I HA 0.165 4.286 4.170 -0.082 0.000 0.289 485 I C 0.804 176.872 176.117 -0.083 0.000 1.010 485 I CA -0.582 60.679 61.300 -0.066 0.000 1.098 485 I CB 2.153 40.107 38.000 -0.077 0.000 1.266 485 I HN 0.074 nan 8.210 nan 0.000 0.434 486 E N 2.790 122.923 120.200 -0.112 0.000 2.108 486 E HA -0.198 4.103 4.350 -0.082 0.000 0.203 486 E C 0.516 177.037 176.600 -0.130 0.000 1.022 486 E CA 1.676 58.019 56.400 -0.095 0.000 0.823 486 E CB -0.487 29.153 29.700 -0.099 0.000 0.744 486 E HN 0.712 nan 8.360 nan 0.000 0.456 487 T N -2.225 112.246 114.554 -0.138 0.000 2.885 487 T HA 0.308 4.609 4.350 -0.082 0.000 0.285 487 T C 0.320 174.976 174.700 -0.074 0.000 1.019 487 T CA -0.863 61.161 62.100 -0.128 0.000 1.010 487 T CB 1.475 70.310 68.868 -0.056 0.000 1.022 487 T HN -0.019 nan 8.240 nan 0.000 0.466 488 H N 1.166 120.263 119.070 0.046 0.000 2.319 488 H HA -0.080 4.427 4.556 -0.081 0.000 0.299 488 H C 2.014 177.336 175.328 -0.010 0.000 1.092 488 H CA 2.209 58.278 56.048 0.035 0.000 1.302 488 H CB -0.072 29.769 29.762 0.132 0.000 1.373 488 H HN 0.919 nan 8.280 nan 0.000 0.497 489 E N 0.606 120.954 120.200 0.247 0.000 2.171 489 E HA -0.191 4.110 4.350 -0.082 0.000 0.197 489 E C 1.807 178.489 176.600 0.138 0.000 0.997 489 E CA 0.737 57.278 56.400 0.234 0.000 0.810 489 E CB 0.251 30.158 29.700 0.344 0.000 0.738 489 E HN 0.144 nan 8.360 nan 0.000 0.467 490 R N -0.582 119.955 120.500 0.061 0.000 2.240 490 R HA 0.050 4.340 4.340 -0.082 0.000 0.203 490 R C 2.006 178.279 176.300 -0.045 0.000 1.011 490 R CA 0.819 56.920 56.100 0.002 0.000 1.007 490 R CB -0.784 29.481 30.300 -0.058 0.000 0.911 490 R HN 0.267 nan 8.270 nan 0.000 0.468 491 G N 0.578 109.354 108.800 -0.039 0.000 2.424 491 G HA2 -0.190 3.720 3.960 -0.082 0.000 0.214 491 G HA3 -0.190 3.720 3.960 -0.082 0.000 0.214 491 G C 1.360 176.188 174.900 -0.120 0.000 1.202 491 G CA 0.832 45.896 45.100 -0.060 0.000 0.793 491 G HN 0.264 nan 8.290 nan 0.000 0.534 492 V N 0.136 119.938 119.914 -0.186 0.000 2.720 492 V HA -0.069 4.002 4.120 -0.082 0.000 0.256 492 V C 2.519 178.407 176.094 -0.344 0.000 1.082 492 V CA 2.771 64.900 62.300 -0.285 0.000 1.101 492 V CB -0.132 31.414 31.823 -0.461 0.000 0.693 492 V HN 0.336 nan 8.190 nan 0.000 0.479 493 S N -0.562 114.981 115.700 -0.260 0.000 2.414 493 S HA -0.016 4.405 4.470 -0.082 0.000 0.227 493 S C 1.854 176.333 174.600 -0.203 0.000 1.022 493 S CA 1.320 59.338 58.200 -0.303 0.000 0.958 493 S CB -0.288 62.904 63.200 -0.013 0.000 0.797 493 S HN 0.570 nan 8.310 nan 0.000 0.493 494 I N 1.854 122.339 120.570 -0.142 0.000 2.193 494 I HA -0.006 4.114 4.170 -0.082 0.000 0.240 494 I C 2.627 178.667 176.117 -0.128 0.000 1.084 494 I CA 1.066 62.298 61.300 -0.114 0.000 1.365 494 I CB -1.346 36.598 38.000 -0.094 0.000 1.064 494 I HN 0.380 nan 8.210 nan 0.000 0.410 495 R N 1.091 121.508 120.500 -0.139 0.000 2.112 495 R HA -0.234 4.057 4.340 -0.082 0.000 0.242 495 R C 2.440 178.658 176.300 -0.137 0.000 1.137 495 R CA 1.999 58.023 56.100 -0.127 0.000 0.944 495 R CB -0.152 30.070 30.300 -0.130 0.000 0.857 495 R HN 0.288 nan 8.270 nan 0.000 0.435 496 R N -0.127 120.256 120.500 -0.194 0.000 2.096 496 R HA -0.156 4.135 4.340 -0.082 0.000 0.235 496 R C 2.549 178.767 176.300 -0.138 0.000 1.127 496 R CA 2.025 58.008 56.100 -0.194 0.000 0.968 496 R CB -0.199 29.909 30.300 -0.320 0.000 0.861 496 R HN 0.454 nan 8.270 nan 0.000 0.440 497 Q N 0.157 119.879 119.800 -0.129 0.000 2.016 497 Q HA -0.134 4.157 4.340 -0.082 0.000 0.200 497 Q C 2.049 178.005 176.000 -0.073 0.000 0.978 497 Q CA 0.983 56.734 55.803 -0.088 0.000 0.833 497 Q CB -0.149 28.543 28.738 -0.076 0.000 0.895 497 Q HN 0.127 nan 8.270 nan 0.000 0.427 498 L N 0.559 121.733 121.223 -0.082 0.000 2.129 498 L HA -0.191 4.100 4.340 -0.082 0.000 0.212 498 L C 1.950 178.782 176.870 -0.063 0.000 1.087 498 L CA 1.469 56.264 54.840 -0.076 0.000 0.757 498 L CB -0.428 41.577 42.059 -0.091 0.000 0.896 498 L HN 0.252 nan 8.230 nan 0.000 0.434 499 L N -2.206 118.979 121.223 -0.063 0.000 2.375 499 L HA 0.028 4.318 4.340 -0.082 0.000 0.215 499 L C 2.318 179.165 176.870 -0.037 0.000 1.108 499 L CA 1.089 55.901 54.840 -0.046 0.000 0.830 499 L CB -0.275 41.754 42.059 -0.050 0.000 0.959 499 L HN 0.133 nan 8.230 nan 0.000 0.457 500 S N 0.058 115.732 115.700 -0.044 0.000 2.368 500 S HA -0.193 4.228 4.470 -0.082 0.000 0.225 500 S C 1.839 176.426 174.600 -0.022 0.000 1.030 500 S CA 1.529 59.709 58.200 -0.033 0.000 0.999 500 S CB -0.238 62.940 63.200 -0.037 0.000 0.844 500 S HN 0.383 nan 8.310 nan 0.000 0.459 501 K N 1.874 122.259 120.400 -0.024 0.000 2.020 501 K HA -0.051 4.220 4.320 -0.082 0.000 0.212 501 K C 1.488 178.082 176.600 -0.010 0.000 1.050 501 K CA 1.181 57.459 56.287 -0.016 0.000 0.929 501 K CB -0.227 32.262 32.500 -0.018 0.000 0.714 501 K HN 0.218 nan 8.250 nan 0.000 0.443 502 K N 0.611 121.004 120.400 -0.011 0.000 2.699 502 K HA 0.039 4.310 4.320 -0.082 0.000 0.205 502 K C -0.430 176.168 176.600 -0.003 0.000 1.008 502 K CA 0.283 56.567 56.287 -0.003 0.000 1.100 502 K CB -0.418 32.081 32.500 -0.001 0.000 0.878 502 K HN 0.066 nan 8.250 nan 0.000 0.496 503 L N -0.826 120.394 121.223 -0.005 0.000 2.354 503 L HA 0.171 4.462 4.340 -0.082 0.000 0.264 503 L C 1.402 178.272 176.870 -0.000 0.000 1.008 503 L CA -0.564 54.274 54.840 -0.003 0.000 0.819 503 L CB 1.945 44.001 42.059 -0.005 0.000 1.339 503 L HN -0.003 nan 8.230 nan 0.000 0.420 504 S N -0.603 115.098 115.700 0.001 0.000 2.474 504 S HA -0.067 4.353 4.470 -0.082 0.000 0.235 504 S C 0.540 175.142 174.600 0.003 0.000 0.997 504 S CA 0.749 58.950 58.200 0.002 0.000 0.949 504 S CB -0.072 63.129 63.200 0.002 0.000 0.766 504 S HN 0.616 nan 8.310 nan 0.000 0.517 505 E N 1.028 121.231 120.200 0.003 0.000 2.621 505 E HA 0.448 4.749 4.350 -0.082 0.000 0.263 505 E C -2.532 174.071 176.600 0.005 0.000 1.033 505 E CA -2.585 53.819 56.400 0.006 0.000 0.778 505 E CB 1.420 31.126 29.700 0.010 0.000 1.426 505 E HN -0.027 nan 8.360 nan 0.000 0.394 506 P HA -0.148 nan 4.420 nan 0.000 0.217 506 P C 0.250 177.550 177.300 -0.001 0.000 1.148 506 P CA 1.231 64.329 63.100 -0.003 0.000 0.834 506 P CB 0.224 31.922 31.700 -0.004 0.000 0.783 507 S N -2.187 113.519 115.700 0.010 0.000 3.812 507 S HA 0.300 4.720 4.470 -0.082 0.000 0.195 507 S C 0.974 175.596 174.600 0.037 0.000 1.460 507 S CA -0.348 57.863 58.200 0.019 0.000 1.052 507 S CB -0.477 62.740 63.200 0.028 0.000 1.385 507 S HN -0.095 nan 8.310 nan 0.000 0.490 508 S N 1.003 116.719 115.700 0.026 0.000 2.502 508 S HA 0.189 4.610 4.470 -0.082 0.000 0.228 508 S C 1.146 175.775 174.600 0.048 0.000 1.061 508 S CA 0.034 58.257 58.200 0.038 0.000 0.935 508 S CB -0.205 63.006 63.200 0.018 0.000 0.809 508 S HN 0.532 nan 8.310 nan 0.000 0.510 509 L N 2.537 123.771 121.223 0.018 0.000 2.610 509 L HA 0.206 4.497 4.340 -0.082 0.000 0.232 509 L C 2.019 178.899 176.870 0.017 0.000 1.149 509 L CA 0.653 55.498 54.840 0.008 0.000 0.872 509 L CB -1.021 41.017 42.059 -0.035 0.000 0.992 509 L HN 0.275 nan 8.230 nan 0.000 0.447 510 Q N 0.409 120.224 119.800 0.026 0.000 1.991 510 Q HA -0.285 4.006 4.340 -0.082 0.000 0.213 510 Q C 1.262 177.171 176.000 -0.152 0.000 1.022 510 Q CA 2.382 58.148 55.803 -0.060 0.000 0.877 510 Q CB -0.277 28.453 28.738 -0.014 0.000 0.970 510 Q HN 0.555 nan 8.270 nan 0.000 0.414 511 Y N -0.212 120.087 120.300 -0.001 0.000 2.477 511 Y HA 0.129 4.629 4.550 -0.083 0.000 0.303 511 Y C -0.042 175.840 175.900 -0.029 0.000 1.202 511 Y CA -0.286 57.809 58.100 -0.009 0.000 1.282 511 Y CB 0.122 38.576 38.460 -0.009 0.000 1.071 511 Y HN 0.163 nan 8.280 nan 0.000 0.510 512 L N 2.421 123.677 121.223 0.055 0.000 2.255 512 L HA 0.503 4.794 4.340 -0.082 0.000 0.289 512 L C -2.534 174.298 176.870 -0.064 0.000 1.046 512 L CA -2.594 52.235 54.840 -0.018 0.000 0.816 512 L CB 0.448 42.494 42.059 -0.022 0.000 1.197 512 L HN -0.183 nan 8.230 nan 0.000 0.427 513 P HA 0.071 nan 4.420 nan 0.000 0.271 513 P C -0.989 176.143 177.300 -0.279 0.000 1.233 513 P CA 0.645 63.513 63.100 -0.387 0.000 0.795 513 P CB 0.237 31.356 31.700 -0.968 0.000 0.936 514 Y N -3.479 116.658 120.300 -0.271 0.000 2.677 514 Y HA 0.202 4.702 4.550 -0.083 0.000 0.323 514 Y C 0.003 176.141 175.900 0.397 0.000 0.887 514 Y CA -0.369 57.801 58.100 0.117 0.000 0.888 514 Y CB -0.297 38.217 38.460 0.089 0.000 1.383 514 Y HN -0.019 nan 8.280 nan 0.000 0.549 515 R N 3.798 124.045 120.500 -0.421 0.000 2.590 515 R HA 0.146 4.437 4.340 -0.082 0.000 0.274 515 R C -0.812 175.526 176.300 0.063 0.000 1.061 515 R CA 0.809 56.745 56.100 -0.273 0.000 1.081 515 R CB -0.097 29.900 30.300 -0.506 0.000 0.984 515 R HN 0.407 nan 8.270 nan 0.000 0.448 516 D N 1.905 122.354 120.400 0.081 0.000 3.133 516 D HA -0.238 4.353 4.640 -0.082 0.000 0.239 516 D C -0.403 175.927 176.300 0.051 0.000 1.136 516 D CA 0.972 55.002 54.000 0.049 0.000 0.898 516 D CB -0.893 39.916 40.800 0.015 0.000 0.959 516 D HN 0.668 nan 8.370 nan 0.000 0.415 517 Y N 1.260 121.449 120.300 -0.186 0.000 2.572 517 Y HA 0.101 4.601 4.550 -0.083 0.000 0.274 517 Y C 0.630 176.297 175.900 -0.388 0.000 1.135 517 Y CA 0.975 58.835 58.100 -0.399 0.000 1.230 517 Y CB 0.592 38.691 38.460 -0.600 0.000 1.293 517 Y HN 0.316 nan 8.280 nan 0.000 0.501 518 N N -0.351 117.998 118.700 -0.585 0.000 3.038 518 N HA -0.222 4.469 4.740 -0.082 0.000 0.257 518 N C -0.731 174.504 175.510 -0.458 0.000 1.098 518 N CA 0.660 53.449 53.050 -0.435 0.000 0.669 518 N CB -2.072 36.145 38.487 -0.449 0.000 1.007 518 N HN 0.356 nan 8.380 nan 0.000 0.574 519 Y N 0.406 120.696 120.300 -0.017 0.000 2.574 519 Y HA -0.138 4.363 4.550 -0.082 0.000 0.294 519 Y C 2.519 178.338 175.900 -0.136 0.000 1.142 519 Y CA 1.369 59.466 58.100 -0.006 0.000 1.314 519 Y CB -0.323 38.155 38.460 0.030 0.000 0.991 519 Y HN 0.662 nan 8.280 nan 0.000 0.555 520 S N 0.248 116.009 115.700 0.100 0.000 2.368 520 S HA -0.224 4.197 4.470 -0.082 0.000 0.226 520 S C 1.864 176.468 174.600 0.008 0.000 1.044 520 S CA 1.560 59.824 58.200 0.107 0.000 1.062 520 S CB -0.730 62.552 63.200 0.137 0.000 0.931 520 S HN 0.299 nan 8.310 nan 0.000 0.440 521 L N 1.173 122.371 121.223 -0.042 0.000 2.456 521 L HA 0.180 4.470 4.340 -0.082 0.000 0.224 521 L C 2.322 179.185 176.870 -0.011 0.000 1.148 521 L CA 0.649 55.464 54.840 -0.041 0.000 0.825 521 L CB -0.901 41.105 42.059 -0.088 0.000 0.937 521 L HN 0.322 nan 8.230 nan 0.000 0.450 522 V N -2.094 117.828 119.914 0.012 0.000 2.672 522 V HA 0.047 4.117 4.120 -0.082 0.000 0.242 522 V C 1.269 177.382 176.094 0.032 0.000 1.059 522 V CA -0.016 62.326 62.300 0.069 0.000 1.081 522 V CB -0.195 31.746 31.823 0.196 0.000 0.752 522 V HN 0.165 nan 8.190 nan 0.000 0.472 523 M N 1.025 120.605 119.600 -0.034 0.000 2.261 523 M HA 0.159 4.590 4.480 -0.082 0.000 0.350 523 M C 1.393 177.681 176.300 -0.019 0.000 1.343 523 M CA 0.987 56.236 55.300 -0.086 0.000 1.003 523 M CB -1.640 30.781 32.600 -0.298 0.000 1.848 523 M HN 0.484 nan 8.290 nan 0.000 0.456 524 G N 2.740 111.541 108.800 0.002 0.000 2.356 524 G HA2 -0.027 3.884 3.960 -0.082 0.000 0.296 524 G HA3 -0.027 3.884 3.960 -0.082 0.000 0.296 524 G C 0.555 175.465 174.900 0.016 0.000 1.022 524 G CA 0.827 45.937 45.100 0.017 0.000 0.961 524 G HN 1.291 nan 8.290 nan 0.000 0.510 525 A N -3.128 119.702 122.820 0.016 0.000 1.586 525 A HA 0.355 4.626 4.320 -0.082 0.000 0.194 525 A C 1.487 179.083 177.584 0.020 0.000 1.991 525 A CA 1.444 53.490 52.037 0.016 0.000 1.590 525 A CB -0.252 18.757 19.000 0.014 0.000 1.564 525 A HN 0.977 nan 8.150 nan 0.000 0.295 526 C N -0.601 118.718 119.300 0.030 0.000 3.545 526 C HA 0.627 5.038 4.460 -0.082 0.000 0.368 526 C C 0.424 175.441 174.990 0.045 0.000 1.400 526 C CA 0.173 59.214 59.018 0.039 0.000 1.848 526 C CB -0.479 27.293 27.740 0.054 0.000 2.576 526 C HN 0.836 nan 8.230 nan 0.000 0.683 527 C N 1.130 120.458 119.300 0.046 0.000 3.292 527 C HA 0.541 4.952 4.460 -0.082 0.000 0.368 527 C C -1.858 173.152 174.990 0.034 0.000 1.141 527 C CA -0.284 58.761 59.018 0.045 0.000 1.194 527 C CB 0.519 28.302 27.740 0.073 0.000 1.533 527 C HN 0.474 nan 8.230 nan 0.000 0.532 528 E N 1.790 122.000 120.200 0.016 0.000 2.243 528 E HA 0.501 4.802 4.350 -0.082 0.000 0.260 528 E C 0.230 176.838 176.600 0.013 0.000 0.985 528 E CA -0.418 55.986 56.400 0.006 0.000 0.858 528 E CB 0.514 30.195 29.700 -0.032 0.000 1.210 528 E HN 0.673 nan 8.360 nan 0.000 0.411 529 N N 0.075 118.791 118.700 0.028 0.000 2.707 529 N HA -0.167 4.524 4.740 -0.082 0.000 0.253 529 N C -1.009 174.498 175.510 -0.005 0.000 0.998 529 N CA 0.235 53.302 53.050 0.028 0.000 0.751 529 N CB -0.589 37.919 38.487 0.035 0.000 0.920 529 N HN 0.178 nan 8.380 nan 0.000 0.539 530 V N 1.896 121.798 119.914 -0.020 0.000 2.585 530 V HA 0.010 4.080 4.120 -0.082 0.000 0.296 530 V C 1.761 177.797 176.094 -0.097 0.000 1.035 530 V CA 0.380 62.666 62.300 -0.023 0.000 1.084 530 V CB 0.921 32.752 31.823 0.013 0.000 0.953 530 V HN 0.325 nan 8.190 nan 0.000 0.483 531 I N 1.478 122.012 120.570 -0.060 0.000 4.050 531 I HA 0.771 4.892 4.170 -0.082 0.000 0.327 531 I C 0.639 176.714 176.117 -0.070 0.000 1.473 531 I CA 0.198 61.428 61.300 -0.117 0.000 1.124 531 I CB 0.372 38.312 38.000 -0.099 0.000 1.129 531 I HN 0.749 nan 8.210 nan 0.000 0.428 532 G N 1.563 110.409 108.800 0.078 0.000 2.320 532 G HA2 0.165 4.076 3.960 -0.082 0.000 0.274 532 G HA3 0.165 4.076 3.960 -0.082 0.000 0.274 532 G C -1.827 173.189 174.900 0.193 0.000 1.324 532 G CA -0.287 44.929 45.100 0.193 0.000 0.957 532 G HN 0.438 nan 8.290 nan 0.000 0.481 533 Y N -2.262 118.063 120.300 0.042 0.000 2.581 533 Y HA 0.887 5.387 4.550 -0.083 0.000 0.345 533 Y C -0.500 175.344 175.900 -0.093 0.000 1.036 533 Y CA -2.001 56.016 58.100 -0.139 0.000 1.042 533 Y CB 1.959 40.103 38.460 -0.526 0.000 1.289 533 Y HN 0.773 nan 8.280 nan 0.000 0.471 534 M N 3.736 123.403 119.600 0.110 0.000 2.101 534 M HA 0.594 5.025 4.480 -0.082 0.000 0.340 534 M C -2.956 173.425 176.300 0.136 0.000 1.057 534 M CA -2.437 52.906 55.300 0.072 0.000 0.984 534 M CB 1.133 33.754 32.600 0.035 0.000 1.560 534 M HN 0.492 nan 8.290 nan 0.000 0.435 535 P HA 0.313 nan 4.420 nan 0.000 0.281 535 P C -1.272 176.069 177.300 0.068 0.000 1.286 535 P CA -0.173 63.006 63.100 0.131 0.000 0.772 535 P CB 0.259 32.050 31.700 0.152 0.000 0.862 536 I N 5.499 126.100 120.570 0.051 0.000 2.355 536 I HA 0.290 4.411 4.170 -0.082 0.000 0.288 536 I C -2.133 174.003 176.117 0.031 0.000 0.999 536 I CA -3.359 57.963 61.300 0.036 0.000 1.163 536 I CB 0.889 38.907 38.000 0.030 0.000 1.316 536 I HN 0.120 nan 8.210 nan 0.000 0.454 537 P HA 0.021 nan 4.420 nan 0.000 0.263 537 P C -0.548 176.765 177.300 0.022 0.000 1.175 537 P CA 0.178 63.293 63.100 0.025 0.000 0.761 537 P CB 0.518 32.230 31.700 0.021 0.000 0.794 538 V N 3.799 123.725 119.914 0.021 0.000 2.350 538 V HA 0.584 4.655 4.120 -0.082 0.000 0.285 538 V C 0.824 176.929 176.094 0.019 0.000 1.014 538 V CA -0.321 61.991 62.300 0.019 0.000 0.831 538 V CB 1.349 33.183 31.823 0.018 0.000 1.000 538 V HN 0.736 nan 8.190 nan 0.000 0.433 539 G N 2.598 111.410 108.800 0.019 0.000 2.552 539 G HA2 0.696 4.607 3.960 -0.082 0.000 0.318 539 G HA3 0.696 4.607 3.960 -0.082 0.000 0.318 539 G C -1.166 173.747 174.900 0.020 0.000 1.240 539 G CA -0.694 44.417 45.100 0.019 0.000 1.002 539 G HN 0.691 nan 8.290 nan 0.000 0.493 540 V N -0.928 118.999 119.914 0.022 0.000 2.841 540 V HA 0.825 4.896 4.120 -0.082 0.000 0.310 540 V C -0.661 175.450 176.094 0.027 0.000 1.090 540 V CA -0.252 62.063 62.300 0.026 0.000 0.930 540 V CB 1.677 33.516 31.823 0.026 0.000 1.014 540 V HN 1.462 nan 8.190 nan 0.000 0.425 541 A N 3.925 126.765 122.820 0.033 0.000 2.414 541 A HA 1.075 5.346 4.320 -0.082 0.000 0.306 541 A C 0.088 177.699 177.584 0.045 0.000 1.054 541 A CA 0.113 52.171 52.037 0.034 0.000 0.724 541 A CB 1.692 20.710 19.000 0.030 0.000 1.267 541 A HN 2.478 nan 8.150 nan 0.000 0.418 542 G N 0.933 109.758 108.800 0.043 0.000 2.340 542 G HA2 0.377 4.288 3.960 -0.082 0.000 0.282 542 G HA3 0.377 4.288 3.960 -0.082 0.000 0.282 542 G C -3.253 171.669 174.900 0.037 0.000 1.312 542 G CA -0.127 45.004 45.100 0.051 0.000 0.942 542 G HN 0.881 nan 8.290 nan 0.000 0.495 543 P HA 0.446 nan 4.420 nan 0.000 0.269 543 P C -0.736 176.607 177.300 0.071 0.000 1.215 543 P CA -0.189 62.940 63.100 0.047 0.000 0.780 543 P CB 1.471 33.180 31.700 0.016 0.000 0.898 544 L N 3.604 124.903 121.223 0.127 0.000 2.262 544 L HA 0.280 4.571 4.340 -0.082 0.000 0.288 544 L C -0.551 176.423 176.870 0.174 0.000 1.035 544 L CA -0.456 54.474 54.840 0.150 0.000 0.820 544 L CB 0.004 42.174 42.059 0.185 0.000 1.204 544 L HN 0.356 nan 8.230 nan 0.000 0.424 545 C N 6.325 125.687 119.300 0.104 0.000 2.218 545 C HA 0.474 4.885 4.460 -0.082 0.000 0.353 545 C C 0.027 175.084 174.990 0.111 0.000 1.070 545 C CA -0.688 58.380 59.018 0.083 0.000 1.497 545 C CB -1.384 26.383 27.740 0.044 0.000 1.951 545 C HN 0.649 nan 8.230 nan 0.000 0.493 546 L N 3.875 125.212 121.223 0.190 0.000 2.356 546 L HA 0.479 4.769 4.340 -0.082 0.000 0.277 546 L C -0.089 176.900 176.870 0.199 0.000 0.996 546 L CA 0.545 55.502 54.840 0.194 0.000 0.822 546 L CB 0.771 42.969 42.059 0.231 0.000 1.256 546 L HN 0.606 nan 8.230 nan 0.000 0.413 547 D N 4.145 124.616 120.400 0.119 0.000 2.697 547 D HA -0.247 4.344 4.640 -0.082 0.000 0.235 547 D C 0.026 176.375 176.300 0.081 0.000 1.167 547 D CA 1.324 55.383 54.000 0.097 0.000 0.656 547 D CB -0.561 40.306 40.800 0.112 0.000 1.025 547 D HN 0.951 nan 8.370 nan 0.000 0.419 548 E N -1.461 118.772 120.200 0.055 0.000 2.389 548 E HA -0.282 4.019 4.350 -0.082 0.000 0.243 548 E C -0.002 176.591 176.600 -0.013 0.000 1.154 548 E CA 1.154 57.567 56.400 0.021 0.000 0.723 548 E CB -0.430 29.280 29.700 0.016 0.000 1.261 548 E HN 0.544 nan 8.360 nan 0.000 0.390 549 K N -0.261 120.122 120.400 -0.029 0.000 2.522 549 K HA 0.546 4.816 4.320 -0.082 0.000 0.275 549 K C -0.828 175.624 176.600 -0.246 0.000 1.006 549 K CA -0.890 55.281 56.287 -0.193 0.000 0.890 549 K CB 1.917 34.233 32.500 -0.308 0.000 1.475 549 K HN -0.047 nan 8.250 nan 0.000 0.441 550 E N 0.841 120.771 120.200 -0.449 0.000 2.234 550 E HA 0.432 4.732 4.350 -0.082 0.000 0.266 550 E C -1.556 174.746 176.600 -0.496 0.000 0.877 550 E CA -0.559 55.668 56.400 -0.288 0.000 0.758 550 E CB 1.449 31.063 29.700 -0.143 0.000 1.170 550 E HN 0.220 nan 8.360 nan 0.000 0.415 551 F N 1.198 121.150 119.950 0.004 0.000 2.532 551 F HA 0.319 4.810 4.527 -0.061 0.000 0.321 551 F C 0.088 175.890 175.800 0.004 0.000 1.089 551 F CA -1.031 56.970 58.000 0.003 0.000 0.926 551 F CB 1.735 40.737 39.000 0.003 0.000 1.168 551 F HN 0.127 nan 8.300 nan 0.000 0.459 552 Q N 2.739 122.645 119.800 0.177 0.000 2.430 552 Q HA 0.333 4.623 4.340 -0.082 0.000 0.245 552 Q C -0.713 175.353 176.000 0.110 0.000 1.021 552 Q CA -0.449 55.417 55.803 0.105 0.000 0.867 552 Q CB 1.591 30.365 28.738 0.060 0.000 1.210 552 Q HN 0.396 nan 8.270 nan 0.000 0.487 553 V N 6.281 126.252 119.914 0.095 0.000 2.427 553 V HA 0.209 4.280 4.120 -0.082 0.000 0.268 553 V C -1.850 174.269 176.094 0.041 0.000 1.046 553 V CA -1.216 61.121 62.300 0.062 0.000 0.970 553 V CB 0.857 32.705 31.823 0.041 0.000 1.001 553 V HN 0.515 nan 8.190 nan 0.000 0.476 554 P HA 0.399 nan 4.420 nan 0.000 0.285 554 P C -1.005 176.310 177.300 0.024 0.000 1.259 554 P CA -0.447 62.670 63.100 0.027 0.000 0.794 554 P CB 1.116 32.830 31.700 0.024 0.000 0.940 555 M N 2.271 121.884 119.600 0.022 0.000 2.090 555 M HA 0.400 4.831 4.480 -0.082 0.000 0.277 555 M C -0.398 175.914 176.300 0.020 0.000 0.935 555 M CA -0.686 54.626 55.300 0.020 0.000 0.966 555 M CB 2.419 35.026 32.600 0.012 0.000 1.635 555 M HN 0.278 nan 8.290 nan 0.000 0.446 556 A N 2.660 125.494 122.820 0.025 0.000 2.376 556 A HA 0.630 4.901 4.320 -0.082 0.000 0.298 556 A C 0.046 177.642 177.584 0.021 0.000 1.271 556 A CA 0.050 52.101 52.037 0.024 0.000 0.926 556 A CB 0.249 19.266 19.000 0.028 0.000 1.141 556 A HN 0.777 nan 8.150 nan 0.000 0.539 557 T N 0.151 114.716 114.554 0.017 0.000 2.787 557 T HA 0.577 4.878 4.350 -0.082 0.000 0.297 557 T C 0.302 175.010 174.700 0.014 0.000 1.221 557 T CA 0.455 62.563 62.100 0.013 0.000 1.006 557 T CB 1.958 70.831 68.868 0.009 0.000 1.328 557 T HN 0.464 nan 8.240 nan 0.000 0.509 558 T N 0.618 115.179 114.554 0.012 0.000 3.144 558 T HA 0.319 4.619 4.350 -0.082 0.000 0.290 558 T C -0.360 174.346 174.700 0.010 0.000 0.966 558 T CA -0.163 61.944 62.100 0.011 0.000 0.907 558 T CB -0.166 68.708 68.868 0.010 0.000 1.152 558 T HN 0.560 nan 8.240 nan 0.000 0.532 559 E N 0.996 121.203 120.200 0.012 0.000 2.081 559 E HA 0.548 4.849 4.350 -0.082 0.000 0.276 559 E C 0.470 177.081 176.600 0.019 0.000 0.950 559 E CA -0.683 55.726 56.400 0.015 0.000 0.776 559 E CB 0.839 30.550 29.700 0.019 0.000 1.094 559 E HN 0.404 nan 8.360 nan 0.000 0.402 560 G N 2.532 111.342 108.800 0.016 0.000 2.353 560 G HA2 0.059 3.969 3.960 -0.082 0.000 0.239 560 G HA3 0.059 3.969 3.960 -0.082 0.000 0.239 560 G C 0.589 175.503 174.900 0.024 0.000 1.295 560 G CA 0.117 45.227 45.100 0.017 0.000 0.884 560 G HN 0.949 nan 8.290 nan 0.000 0.537 561 C N 0.932 120.247 119.300 0.025 0.000 5.766 561 C HA -0.206 4.204 4.460 -0.082 0.000 0.260 561 C C 2.352 177.371 174.990 0.048 0.000 1.803 561 C CA 0.557 59.594 59.018 0.032 0.000 1.580 561 C CB -1.957 25.802 27.740 0.031 0.000 2.585 561 C HN 0.836 nan 8.230 nan 0.000 0.541 562 L N 1.799 123.052 121.223 0.049 0.000 1.989 562 L HA -0.104 4.187 4.340 -0.082 0.000 0.211 562 L C 2.317 179.213 176.870 0.043 0.000 1.071 562 L CA 2.834 57.709 54.840 0.059 0.000 0.749 562 L CB -0.597 41.482 42.059 0.033 0.000 0.890 562 L HN 0.393 nan 8.230 nan 0.000 0.431 563 V N -0.093 119.839 119.914 0.029 0.000 2.307 563 V HA -0.245 3.826 4.120 -0.082 0.000 0.245 563 V C 2.793 178.905 176.094 0.030 0.000 1.045 563 V CA 1.534 63.849 62.300 0.025 0.000 1.024 563 V CB -1.583 30.253 31.823 0.021 0.000 0.651 563 V HN 0.598 nan 8.190 nan 0.000 0.449 564 A N -0.215 122.624 122.820 0.030 0.000 1.892 564 A HA -0.303 3.968 4.320 -0.082 0.000 0.218 564 A C 2.586 180.193 177.584 0.038 0.000 1.188 564 A CA 2.640 54.695 52.037 0.030 0.000 0.631 564 A CB -0.998 18.017 19.000 0.025 0.000 0.822 564 A HN 0.489 nan 8.150 nan 0.000 0.447 565 S N -1.228 114.503 115.700 0.051 0.000 2.368 565 S HA -0.140 4.280 4.470 -0.082 0.000 0.225 565 S C 2.029 176.670 174.600 0.068 0.000 1.030 565 S CA 2.169 60.409 58.200 0.067 0.000 0.999 565 S CB -0.638 62.621 63.200 0.099 0.000 0.844 565 S HN 0.643 nan 8.310 nan 0.000 0.459 566 T N 1.727 116.318 114.554 0.061 0.000 2.867 566 T HA -0.048 4.253 4.350 -0.082 0.000 0.268 566 T C 1.704 176.427 174.700 0.038 0.000 1.057 566 T CA 1.260 63.387 62.100 0.045 0.000 1.136 566 T CB -0.547 68.333 68.868 0.020 0.000 0.874 566 T HN 0.558 nan 8.240 nan 0.000 0.466 567 N N 0.647 119.369 118.700 0.036 0.000 2.062 567 N HA -0.099 4.592 4.740 -0.082 0.000 0.191 567 N C 2.266 177.796 175.510 0.033 0.000 1.042 567 N CA 0.571 53.641 53.050 0.033 0.000 0.845 567 N CB -0.017 38.487 38.487 0.029 0.000 1.024 567 N HN 0.135 nan 8.380 nan 0.000 0.424 568 R N 0.563 121.084 120.500 0.035 0.000 2.139 568 R HA -0.133 4.158 4.340 -0.082 0.000 0.243 568 R C 1.978 178.299 176.300 0.034 0.000 1.145 568 R CA 1.766 57.886 56.100 0.034 0.000 0.976 568 R CB -0.578 29.745 30.300 0.038 0.000 0.866 568 R HN 0.304 nan 8.270 nan 0.000 0.449 569 G N -0.117 108.706 108.800 0.039 0.000 2.403 569 G HA2 -0.224 3.686 3.960 -0.082 0.000 0.216 569 G HA3 -0.224 3.686 3.960 -0.082 0.000 0.216 569 G C 1.637 176.555 174.900 0.030 0.000 1.154 569 G CA 0.708 45.830 45.100 0.036 0.000 0.784 569 G HN 0.400 nan 8.290 nan 0.000 0.538 570 C N 0.038 119.358 119.300 0.033 0.000 2.425 570 C HA 0.057 4.468 4.460 -0.082 0.000 0.277 570 C C 2.836 177.845 174.990 0.031 0.000 1.280 570 C CA 0.849 59.888 59.018 0.034 0.000 1.744 570 C CB -0.619 27.145 27.740 0.040 0.000 1.989 570 C HN 0.473 nan 8.230 nan 0.000 0.491 571 R N 2.060 122.577 120.500 0.028 0.000 2.070 571 R HA -0.067 4.224 4.340 -0.082 0.000 0.233 571 R C 2.207 178.520 176.300 0.022 0.000 1.137 571 R CA 2.333 58.447 56.100 0.024 0.000 0.945 571 R CB -1.066 29.248 30.300 0.023 0.000 0.845 571 R HN 0.403 nan 8.270 nan 0.000 0.430 572 A N 0.531 123.364 122.820 0.022 0.000 1.948 572 A HA -0.148 4.122 4.320 -0.082 0.000 0.220 572 A C 2.363 179.958 177.584 0.017 0.000 1.177 572 A CA 1.888 53.937 52.037 0.019 0.000 0.636 572 A CB -0.706 18.305 19.000 0.017 0.000 0.815 572 A HN 0.416 nan 8.150 nan 0.000 0.449 573 I N -0.648 119.933 120.570 0.018 0.000 2.252 573 I HA -0.160 3.961 4.170 -0.082 0.000 0.245 573 I C 2.732 178.863 176.117 0.023 0.000 1.102 573 I CA 1.021 62.332 61.300 0.018 0.000 1.385 573 I CB -0.813 37.199 38.000 0.020 0.000 1.064 573 I HN 0.395 nan 8.210 nan 0.000 0.414 574 G N 1.562 110.377 108.800 0.025 0.000 2.446 574 G HA2 -0.188 3.722 3.960 -0.082 0.000 0.217 574 G HA3 -0.188 3.722 3.960 -0.082 0.000 0.217 574 G C 1.548 176.459 174.900 0.019 0.000 1.168 574 G CA 0.430 45.543 45.100 0.023 0.000 0.771 574 G HN 0.307 nan 8.290 nan 0.000 0.551 575 L N 1.348 122.582 121.223 0.018 0.000 2.675 575 L HA 0.193 4.483 4.340 -0.082 0.000 0.239 575 L C 2.166 179.047 176.870 0.018 0.000 1.151 575 L CA 0.267 55.117 54.840 0.016 0.000 0.905 575 L CB 0.053 42.121 42.059 0.016 0.000 1.057 575 L HN 0.317 nan 8.230 nan 0.000 0.435 576 G N -1.573 107.239 108.800 0.019 0.000 3.519 576 G HA2 0.374 4.284 3.960 -0.082 0.000 0.269 576 G HA3 0.374 4.284 3.960 -0.082 0.000 0.269 576 G C 1.105 176.020 174.900 0.025 0.000 1.028 576 G CA 0.414 45.527 45.100 0.022 0.000 0.809 576 G HN 0.359 nan 8.290 nan 0.000 0.521 577 G N -1.106 107.708 108.800 0.023 0.000 2.175 577 G HA2 0.288 4.199 3.960 -0.082 0.000 0.244 577 G HA3 0.288 4.199 3.960 -0.082 0.000 0.244 577 G C 1.031 175.948 174.900 0.027 0.000 0.982 577 G CA 0.592 45.706 45.100 0.024 0.000 0.641 577 G HN 2.162 nan 8.290 nan 0.000 0.527 578 G N -1.085 107.732 108.800 0.028 0.000 2.757 578 G HA2 0.473 4.384 3.960 -0.082 0.000 0.638 578 G HA3 0.473 4.384 3.960 -0.082 0.000 0.638 578 G C 0.045 174.965 174.900 0.034 0.000 1.344 578 G CA 0.824 45.944 45.100 0.034 0.000 0.855 578 G HN 2.263 nan 8.290 nan 0.000 0.537 579 A N -0.510 122.334 122.820 0.040 0.000 2.354 579 A HA 0.958 5.229 4.320 -0.082 0.000 0.321 579 A C 0.216 177.826 177.584 0.043 0.000 1.125 579 A CA 0.493 52.549 52.037 0.033 0.000 0.799 579 A CB 1.823 20.837 19.000 0.022 0.000 1.293 579 A HN 1.866 nan 8.150 nan 0.000 0.452 580 S N 0.217 115.939 115.700 0.036 0.000 2.513 580 S HA 0.801 5.221 4.470 -0.082 0.000 0.299 580 S C -0.272 174.345 174.600 0.029 0.000 1.087 580 S CA -0.285 57.940 58.200 0.040 0.000 1.012 580 S CB 1.529 64.757 63.200 0.046 0.000 1.044 580 S HN 1.404 nan 8.310 nan 0.000 0.485 581 S N 2.534 118.250 115.700 0.028 0.000 2.564 581 S HA 0.803 5.224 4.470 -0.082 0.000 0.274 581 S C -1.551 173.057 174.600 0.013 0.000 1.124 581 S CA -1.089 57.119 58.200 0.014 0.000 0.869 581 S CB 1.564 64.765 63.200 0.002 0.000 1.105 581 S HN 0.519 nan 8.310 nan 0.000 0.472 582 R N 1.083 121.586 120.500 0.005 0.000 2.564 582 R HA 0.471 4.762 4.340 -0.082 0.000 0.284 582 R C -1.602 174.694 176.300 -0.007 0.000 1.031 582 R CA -0.674 55.427 56.100 0.002 0.000 0.904 582 R CB 1.939 32.241 30.300 0.003 0.000 1.199 582 R HN 0.627 nan 8.270 nan 0.000 0.443 583 V N 5.350 125.260 119.914 -0.007 0.000 2.408 583 V HA 0.142 4.213 4.120 -0.082 0.000 0.267 583 V C 1.672 177.757 176.094 -0.015 0.000 1.047 583 V CA 0.009 62.302 62.300 -0.012 0.000 0.937 583 V CB 0.908 32.726 31.823 -0.008 0.000 0.999 583 V HN 0.636 nan 8.190 nan 0.000 0.472 584 L N 4.147 125.355 121.223 -0.025 0.000 2.209 584 L HA 0.411 4.701 4.340 -0.082 0.000 0.207 584 L C 0.956 177.806 176.870 -0.034 0.000 1.094 584 L CA 0.982 55.802 54.840 -0.033 0.000 0.790 584 L CB -0.088 41.941 42.059 -0.049 0.000 0.932 584 L HN 0.746 nan 8.230 nan 0.000 0.447 585 A N -0.990 121.812 122.820 -0.031 0.000 2.612 585 A HA 0.591 4.862 4.320 -0.082 0.000 0.293 585 A C -1.936 175.639 177.584 -0.016 0.000 1.075 585 A CA -0.453 51.567 52.037 -0.027 0.000 0.680 585 A CB 1.767 20.742 19.000 -0.042 0.000 1.279 585 A HN -0.045 nan 8.150 nan 0.000 0.411 586 D N -0.468 119.928 120.400 -0.006 0.000 2.855 586 D HA 0.604 5.195 4.640 -0.082 0.000 0.241 586 D C -0.489 175.822 176.300 0.017 0.000 1.277 586 D CA 0.884 54.888 54.000 0.006 0.000 0.918 586 D CB 1.716 42.523 40.800 0.012 0.000 1.462 586 D HN 1.457 nan 8.370 nan 0.000 0.559 587 G N 2.225 111.039 108.800 0.022 0.000 2.289 587 G HA2 0.390 4.301 3.960 -0.082 0.000 0.315 587 G HA3 0.390 4.301 3.960 -0.082 0.000 0.315 587 G C -1.192 173.736 174.900 0.046 0.000 1.587 587 G CA -0.897 44.226 45.100 0.038 0.000 0.949 587 G HN 0.369 nan 8.290 nan 0.000 0.626 588 M N 2.274 121.916 119.600 0.070 0.000 2.288 588 M HA 0.813 5.244 4.480 -0.082 0.000 0.334 588 M C 0.648 177.011 176.300 0.105 0.000 1.150 588 M CA -0.426 54.921 55.300 0.079 0.000 1.118 588 M CB 1.215 33.867 32.600 0.086 0.000 1.501 588 M HN 0.887 nan 8.290 nan 0.000 0.462 589 T N 1.390 116.007 114.554 0.105 0.000 2.901 589 T HA 0.888 5.189 4.350 -0.082 0.000 0.293 589 T C -1.069 173.731 174.700 0.166 0.000 1.084 589 T CA -0.982 61.201 62.100 0.138 0.000 1.008 589 T CB 1.697 70.621 68.868 0.093 0.000 1.170 589 T HN 0.759 nan 8.240 nan 0.000 0.509 590 R N -0.082 120.560 120.500 0.236 0.000 2.522 590 R HA 0.654 4.945 4.340 -0.082 0.000 0.283 590 R C -0.720 175.789 176.300 0.349 0.000 1.074 590 R CA -0.430 55.812 56.100 0.237 0.000 0.925 590 R CB 1.603 32.016 30.300 0.189 0.000 1.205 590 R HN 1.181 nan 8.270 nan 0.000 0.436 591 G N 5.545 114.540 108.800 0.324 0.000 3.378 591 G HA2 0.384 4.295 3.960 -0.082 0.000 0.332 591 G HA3 0.384 4.295 3.960 -0.082 0.000 0.332 591 G C -2.600 172.521 174.900 0.368 0.000 1.490 591 G CA -1.227 44.136 45.100 0.439 0.000 1.068 591 G HN 0.456 nan 8.290 nan 0.000 0.492 592 P HA 0.285 nan 4.420 nan 0.000 0.274 592 P C -0.140 177.204 177.300 0.074 0.000 1.246 592 P CA -0.257 62.944 63.100 0.168 0.000 0.795 592 P CB 1.956 33.730 31.700 0.123 0.000 1.006 593 V N 1.242 121.130 119.914 -0.044 0.000 2.435 593 V HA 0.390 4.461 4.120 -0.082 0.000 0.290 593 V C 0.550 176.506 176.094 -0.231 0.000 1.030 593 V CA -0.591 61.513 62.300 -0.326 0.000 0.881 593 V CB 1.692 33.333 31.823 -0.304 0.000 0.983 593 V HN 0.307 nan 8.190 nan 0.000 0.445 594 V N 4.856 124.590 119.914 -0.299 0.000 2.823 594 V HA 0.659 4.730 4.120 -0.082 0.000 0.312 594 V C -0.337 175.625 176.094 -0.220 0.000 1.072 594 V CA -0.773 61.409 62.300 -0.197 0.000 0.937 594 V CB 2.631 34.370 31.823 -0.140 0.000 1.013 594 V HN 0.924 nan 8.190 nan 0.000 0.430 595 R N 2.255 122.656 120.500 -0.164 0.000 2.803 595 R HA 0.844 5.134 4.340 -0.082 0.000 0.276 595 R C -1.696 174.534 176.300 -0.117 0.000 0.978 595 R CA -0.421 55.596 56.100 -0.137 0.000 0.939 595 R CB 1.921 32.159 30.300 -0.103 0.000 1.179 595 R HN 0.515 nan 8.270 nan 0.000 0.472 596 L N 2.415 123.581 121.223 -0.096 0.000 2.283 596 L HA 0.558 4.849 4.340 -0.082 0.000 0.259 596 L C -1.851 174.992 176.870 -0.044 0.000 1.027 596 L CA -2.088 52.709 54.840 -0.072 0.000 0.828 596 L CB 2.068 44.076 42.059 -0.084 0.000 1.380 596 L HN 0.489 nan 8.230 nan 0.000 0.425 597 P HA -0.034 nan 4.420 nan 0.000 0.215 597 P C -0.341 176.951 177.300 -0.013 0.000 1.157 597 P CA 1.246 64.339 63.100 -0.012 0.000 0.863 597 P CB 0.303 32.003 31.700 0.001 0.000 0.787 598 R N -2.318 118.175 120.500 -0.013 0.000 2.888 598 R HA 0.562 4.853 4.340 -0.082 0.000 0.266 598 R C 0.961 177.249 176.300 -0.020 0.000 1.020 598 R CA -0.661 55.433 56.100 -0.011 0.000 0.963 598 R CB 0.158 30.457 30.300 -0.002 0.000 1.197 598 R HN -0.123 nan 8.270 nan 0.000 0.481 599 A N 0.375 123.185 122.820 -0.017 0.000 1.978 599 A HA -0.152 4.119 4.320 -0.082 0.000 0.220 599 A C 1.800 179.371 177.584 -0.021 0.000 1.170 599 A CA 1.723 53.747 52.037 -0.021 0.000 0.636 599 A CB -0.717 18.275 19.000 -0.012 0.000 0.810 599 A HN 0.717 nan 8.150 nan 0.000 0.448 600 C N -0.309 118.985 119.300 -0.010 0.000 2.419 600 C HA -0.074 4.336 4.460 -0.082 0.000 0.281 600 C C 2.201 177.189 174.990 -0.004 0.000 1.336 600 C CA 0.931 59.948 59.018 -0.002 0.000 1.770 600 C CB -1.075 26.671 27.740 0.009 0.000 1.929 600 C HN 0.585 nan 8.230 nan 0.000 0.509 601 D N 0.577 120.969 120.400 -0.013 0.000 2.120 601 D HA -0.049 4.542 4.640 -0.082 0.000 0.202 601 D C 2.270 178.516 176.300 -0.090 0.000 0.972 601 D CA 1.140 55.127 54.000 -0.021 0.000 0.837 601 D CB -0.459 40.336 40.800 -0.008 0.000 0.989 601 D HN 0.377 nan 8.370 nan 0.000 0.469 602 S N 1.358 117.001 115.700 -0.095 0.000 2.359 602 S HA -0.222 4.199 4.470 -0.082 0.000 0.223 602 S C 2.214 176.742 174.600 -0.120 0.000 1.039 602 S CA 1.426 59.548 58.200 -0.130 0.000 1.042 602 S CB -0.425 62.718 63.200 -0.095 0.000 0.915 602 S HN 0.372 nan 8.310 nan 0.000 0.439 603 A N 1.455 124.234 122.820 -0.069 0.000 1.903 603 A HA -0.271 4.000 4.320 -0.082 0.000 0.219 603 A C 2.111 179.673 177.584 -0.036 0.000 1.191 603 A CA 2.105 54.116 52.037 -0.043 0.000 0.638 603 A CB -0.828 18.162 19.000 -0.018 0.000 0.823 603 A HN 0.657 nan 8.150 nan 0.000 0.451 604 E N -0.339 119.843 120.200 -0.030 0.000 2.051 604 E HA -0.144 4.157 4.350 -0.082 0.000 0.192 604 E C 1.895 178.467 176.600 -0.047 0.000 0.991 604 E CA 1.587 58.000 56.400 0.021 0.000 0.799 604 E CB -0.183 29.568 29.700 0.085 0.000 0.748 604 E HN 0.333 nan 8.360 nan 0.000 0.449 605 V N 1.653 121.373 119.914 -0.324 0.000 2.332 605 V HA -0.280 3.790 4.120 -0.082 0.000 0.248 605 V C 2.570 178.585 176.094 -0.130 0.000 1.055 605 V CA 2.229 64.183 62.300 -0.577 0.000 1.038 605 V CB -0.668 30.692 31.823 -0.772 0.000 0.651 605 V HN 0.308 nan 8.190 nan 0.000 0.450 606 K N 0.461 120.800 120.400 -0.101 0.000 2.032 606 K HA -0.235 4.036 4.320 -0.082 0.000 0.209 606 K C 2.205 178.814 176.600 0.016 0.000 1.048 606 K CA 1.836 58.098 56.287 -0.043 0.000 0.927 606 K CB -0.401 32.063 32.500 -0.060 0.000 0.712 606 K HN 0.424 nan 8.250 nan 0.000 0.441 607 A N 0.350 123.194 122.820 0.039 0.000 1.933 607 A HA -0.194 4.077 4.320 -0.082 0.000 0.218 607 A C 1.915 179.569 177.584 0.117 0.000 1.175 607 A CA 1.478 53.552 52.037 0.063 0.000 0.628 607 A CB -1.023 18.020 19.000 0.073 0.000 0.814 607 A HN 0.734 nan 8.150 nan 0.000 0.444 608 W N 0.568 121.871 121.300 0.005 0.000 2.354 608 W HA -0.152 4.458 4.660 -0.083 0.000 0.315 608 W C 1.745 178.281 176.519 0.028 0.000 1.206 608 W CA 1.921 59.305 57.345 0.064 0.000 1.290 608 W CB -0.405 29.166 29.460 0.184 0.000 1.152 608 W HN 0.234 nan 8.180 nan 0.000 0.489 609 L N 0.571 121.962 121.223 0.281 0.000 2.261 609 L HA -0.223 4.067 4.340 -0.082 0.000 0.216 609 L C 1.962 178.814 176.870 -0.030 0.000 1.114 609 L CA 1.544 56.452 54.840 0.113 0.000 0.777 609 L CB -0.639 41.509 42.059 0.148 0.000 0.910 609 L HN 0.135 nan 8.230 nan 0.000 0.440 610 E N -0.984 119.189 120.200 -0.044 0.000 2.442 610 E HA -0.021 4.280 4.350 -0.082 0.000 0.195 610 E C 0.904 177.441 176.600 -0.105 0.000 1.030 610 E CA 0.277 56.633 56.400 -0.072 0.000 0.869 610 E CB 0.165 29.833 29.700 -0.053 0.000 0.857 610 E HN 0.462 nan 8.360 nan 0.000 0.505 611 T N -1.036 113.421 114.554 -0.162 0.000 2.899 611 T HA 0.077 4.377 4.350 -0.082 0.000 0.295 611 T C 1.493 176.091 174.700 -0.170 0.000 1.033 611 T CA -0.132 61.865 62.100 -0.171 0.000 1.084 611 T CB 1.714 70.443 68.868 -0.233 0.000 0.979 611 T HN -0.015 nan 8.240 nan 0.000 0.532 612 S N 1.746 117.380 115.700 -0.111 0.000 2.382 612 S HA -0.174 4.247 4.470 -0.082 0.000 0.228 612 S C 1.777 176.338 174.600 -0.066 0.000 1.027 612 S CA 0.967 59.135 58.200 -0.053 0.000 0.991 612 S CB -0.515 62.661 63.200 -0.040 0.000 0.823 612 S HN 0.892 nan 8.310 nan 0.000 0.469 613 E N 2.206 122.320 120.200 -0.143 0.000 2.072 613 E HA -0.028 4.273 4.350 -0.082 0.000 0.191 613 E C 2.273 178.664 176.600 -0.348 0.000 0.985 613 E CA 1.235 57.535 56.400 -0.168 0.000 0.801 613 E CB -1.438 28.189 29.700 -0.122 0.000 0.750 613 E HN 0.568 nan 8.360 nan 0.000 0.452 614 G N 1.025 109.414 108.800 -0.684 0.000 2.446 614 G HA2 -0.302 3.609 3.960 -0.082 0.000 0.217 614 G HA3 -0.302 3.609 3.960 -0.082 0.000 0.217 614 G C 1.419 175.852 174.900 -0.779 0.000 1.168 614 G CA 0.895 45.123 45.100 -1.453 0.000 0.771 614 G HN 0.302 nan 8.290 nan 0.000 0.551 615 F N 2.479 122.140 119.950 -0.482 0.000 2.171 615 F HA 0.101 4.578 4.527 -0.083 0.000 0.300 615 F C 2.724 178.437 175.800 -0.145 0.000 1.090 615 F CA 1.118 58.969 58.000 -0.248 0.000 1.293 615 F CB -0.263 38.622 39.000 -0.191 0.000 1.013 615 F HN 0.228 nan 8.300 nan 0.000 0.486 616 A N 0.050 122.727 122.820 -0.238 0.000 1.902 616 A HA -0.150 4.121 4.320 -0.082 0.000 0.217 616 A C 2.360 179.829 177.584 -0.191 0.000 1.181 616 A CA 2.066 53.985 52.037 -0.198 0.000 0.623 616 A CB -1.604 17.361 19.000 -0.059 0.000 0.818 616 A HN 0.491 nan 8.150 nan 0.000 0.443 617 V N -1.035 118.787 119.914 -0.153 0.000 2.548 617 V HA -0.119 3.952 4.120 -0.082 0.000 0.249 617 V C 2.001 178.093 176.094 -0.003 0.000 1.055 617 V CA 1.723 64.009 62.300 -0.024 0.000 1.065 617 V CB -0.553 31.309 31.823 0.065 0.000 0.681 617 V HN 0.409 nan 8.190 nan 0.000 0.462 618 I N 0.789 121.311 120.570 -0.080 0.000 2.252 618 I HA -0.139 3.982 4.170 -0.082 0.000 0.245 618 I C 2.541 178.629 176.117 -0.048 0.000 1.102 618 I CA 2.204 63.513 61.300 0.014 0.000 1.385 618 I CB -1.225 36.782 38.000 0.012 0.000 1.064 618 I HN 0.462 nan 8.210 nan 0.000 0.414 619 K N 1.166 121.345 120.400 -0.369 0.000 2.057 619 K HA -0.239 4.032 4.320 -0.082 0.000 0.207 619 K C 2.087 178.678 176.600 -0.016 0.000 1.049 619 K CA 1.675 57.782 56.287 -0.301 0.000 0.931 619 K CB -0.061 32.087 32.500 -0.587 0.000 0.714 619 K HN 0.240 nan 8.250 nan 0.000 0.440 620 E N -0.100 120.081 120.200 -0.032 0.000 2.038 620 E HA -0.236 4.064 4.350 -0.082 0.000 0.195 620 E C 1.827 178.471 176.600 0.073 0.000 1.000 620 E CA 1.305 57.723 56.400 0.030 0.000 0.803 620 E CB -0.192 29.523 29.700 0.026 0.000 0.750 620 E HN 0.451 nan 8.360 nan 0.000 0.448 621 A N 0.558 123.434 122.820 0.093 0.000 1.883 621 A HA -0.205 4.066 4.320 -0.082 0.000 0.217 621 A C 2.044 179.693 177.584 0.107 0.000 1.186 621 A CA 1.518 53.616 52.037 0.102 0.000 0.624 621 A CB -0.993 18.086 19.000 0.133 0.000 0.822 621 A HN 0.504 nan 8.150 nan 0.000 0.444 622 F N 1.330 121.299 119.950 0.033 0.000 2.069 622 F HA -0.198 4.279 4.527 -0.084 0.000 0.298 622 F C 1.778 177.597 175.800 0.032 0.000 1.113 622 F CA 2.252 60.276 58.000 0.041 0.000 1.214 622 F CB -0.207 38.853 39.000 0.100 0.000 0.978 622 F HN 0.257 nan 8.300 nan 0.000 0.474 623 D N -0.408 120.180 120.400 0.312 0.000 2.219 623 D HA -0.133 4.458 4.640 -0.082 0.000 0.205 623 D C 2.376 178.708 176.300 0.054 0.000 0.970 623 D CA 1.427 55.548 54.000 0.202 0.000 0.851 623 D CB -0.601 40.301 40.800 0.170 0.000 0.943 623 D HN 0.405 nan 8.370 nan 0.000 0.488 624 S N -0.654 115.062 115.700 0.027 0.000 2.595 624 S HA -0.048 4.372 4.470 -0.082 0.000 0.235 624 S C 1.743 176.320 174.600 -0.039 0.000 0.974 624 S CA 0.657 58.855 58.200 -0.003 0.000 0.942 624 S CB -0.107 63.096 63.200 0.006 0.000 0.766 624 S HN 0.011 nan 8.310 nan 0.000 0.536 625 T N 1.232 115.734 114.554 -0.086 0.000 2.978 625 T HA 0.194 4.494 4.350 -0.082 0.000 0.262 625 T C 0.799 175.451 174.700 -0.080 0.000 1.063 625 T CA 1.054 63.077 62.100 -0.129 0.000 1.140 625 T CB -0.077 68.618 68.868 -0.288 0.000 0.886 625 T HN 0.591 nan 8.240 nan 0.000 0.470 626 S N -1.225 114.446 115.700 -0.048 0.000 2.625 626 S HA 0.418 4.838 4.470 -0.082 0.000 0.271 626 S C 0.208 174.797 174.600 -0.018 0.000 1.161 626 S CA -0.840 57.359 58.200 -0.001 0.000 0.820 626 S CB 1.115 64.346 63.200 0.052 0.000 1.137 626 S HN 0.087 nan 8.310 nan 0.000 0.470 627 R N -0.031 120.432 120.500 -0.061 0.000 2.189 627 R HA 0.087 4.378 4.340 -0.082 0.000 0.218 627 R C 0.569 176.583 176.300 -0.477 0.000 1.074 627 R CA 1.361 57.285 56.100 -0.293 0.000 0.991 627 R CB -0.270 29.771 30.300 -0.432 0.000 0.883 627 R HN 0.654 nan 8.270 nan 0.000 0.457 628 F N -0.185 119.788 119.950 0.038 0.000 2.704 628 F HA 0.320 4.800 4.527 -0.078 0.000 0.304 628 F C 0.923 176.779 175.800 0.094 0.000 1.094 628 F CA -0.551 57.483 58.000 0.056 0.000 1.275 628 F CB 0.330 39.358 39.000 0.047 0.000 1.073 628 F HN -0.176 nan 8.300 nan 0.000 0.586 629 A N 1.935 124.893 122.820 0.230 0.000 2.489 629 A HA 0.308 4.579 4.320 -0.082 0.000 0.289 629 A C 0.491 178.261 177.584 0.310 0.000 1.216 629 A CA 0.058 52.271 52.037 0.293 0.000 0.883 629 A CB -0.514 18.579 19.000 0.156 0.000 1.110 629 A HN 0.390 nan 8.150 nan 0.000 0.523 630 R N 3.543 124.218 120.500 0.291 0.000 2.443 630 R HA 0.341 4.632 4.340 -0.082 0.000 0.287 630 R C -0.920 175.472 176.300 0.152 0.000 1.425 630 R CA -0.739 55.483 56.100 0.203 0.000 1.300 630 R CB 0.364 30.749 30.300 0.141 0.000 1.129 630 R HN 0.653 nan 8.270 nan 0.000 0.577 631 L N 3.575 124.855 121.223 0.095 0.000 2.660 631 L HA -0.051 4.240 4.340 -0.082 0.000 0.272 631 L C 0.282 177.201 176.870 0.082 0.000 1.194 631 L CA 1.175 55.941 54.840 -0.124 0.000 0.945 631 L CB 0.521 42.371 42.059 -0.348 0.000 1.212 631 L HN 0.699 nan 8.230 nan 0.000 0.490 632 Q N 4.016 123.845 119.800 0.048 0.000 3.007 632 Q HA 0.199 4.490 4.340 -0.082 0.000 0.263 632 Q C 0.106 176.134 176.000 0.046 0.000 1.155 632 Q CA -0.018 55.818 55.803 0.055 0.000 0.415 632 Q CB 0.138 28.882 28.738 0.009 0.000 5.520 632 Q HN 0.705 nan 8.270 nan 0.000 0.331 633 K N -0.095 120.264 120.400 -0.069 0.000 2.202 633 K HA 0.313 4.583 4.320 -0.082 0.000 0.238 633 K C -0.839 175.719 176.600 -0.070 0.000 1.070 633 K CA -0.312 55.872 56.287 -0.171 0.000 0.859 633 K CB 0.259 32.676 32.500 -0.138 0.000 1.140 633 K HN 0.179 nan 8.250 nan 0.000 0.515 634 L N 0.958 122.117 121.223 -0.105 0.000 2.491 634 L HA 0.209 4.499 4.340 -0.082 0.000 0.267 634 L C -1.791 175.070 176.870 -0.016 0.000 0.971 634 L CA -0.342 54.454 54.840 -0.073 0.000 0.857 634 L CB 1.404 43.451 42.059 -0.019 0.000 1.226 634 L HN 0.807 nan 8.230 nan 0.000 0.408 635 H N 2.272 121.313 119.070 -0.049 0.000 2.597 635 H HA 0.668 5.176 4.556 -0.080 0.000 0.303 635 H C -0.431 174.963 175.328 0.109 0.000 1.057 635 H CA 0.037 56.103 56.048 0.031 0.000 1.261 635 H CB 0.887 30.686 29.762 0.061 0.000 1.397 635 H HN 0.674 nan 8.280 nan 0.000 0.461 636 T N 1.552 115.934 114.554 -0.287 0.000 2.929 636 T HA 0.565 4.866 4.350 -0.082 0.000 0.284 636 T C -0.268 174.258 174.700 -0.290 0.000 1.014 636 T CA -1.055 60.926 62.100 -0.199 0.000 1.051 636 T CB 1.575 70.359 68.868 -0.139 0.000 1.028 636 T HN 0.462 nan 8.240 nan 0.000 0.485 637 S N 1.319 116.893 115.700 -0.209 0.000 2.668 637 S HA 0.536 4.957 4.470 -0.082 0.000 0.277 637 S C -0.983 173.573 174.600 -0.073 0.000 1.170 637 S CA -0.843 57.243 58.200 -0.189 0.000 0.994 637 S CB 0.433 63.446 63.200 -0.312 0.000 1.051 637 S HN 0.733 nan 8.310 nan 0.000 0.484 638 I N 3.645 124.189 120.570 -0.042 0.000 2.385 638 I HA 0.615 4.736 4.170 -0.082 0.000 0.294 638 I C 0.239 176.377 176.117 0.034 0.000 0.988 638 I CA -0.444 60.855 61.300 -0.000 0.000 1.265 638 I CB 1.643 39.626 38.000 -0.028 0.000 1.388 638 I HN 0.771 nan 8.210 nan 0.000 0.480 639 A N 5.279 128.149 122.820 0.083 0.000 2.943 639 A HA 0.658 4.929 4.320 -0.082 0.000 0.327 639 A C 0.381 177.996 177.584 0.052 0.000 1.141 639 A CA 0.118 52.205 52.037 0.083 0.000 0.773 639 A CB 0.277 19.383 19.000 0.176 0.000 1.143 639 A HN 1.058 nan 8.150 nan 0.000 0.463 640 G N 2.717 111.528 108.800 0.019 0.000 2.561 640 G HA2 -0.373 3.538 3.960 -0.082 0.000 0.289 640 G HA3 -0.373 3.538 3.960 -0.082 0.000 0.289 640 G C 1.025 175.918 174.900 -0.011 0.000 1.169 640 G CA 0.752 45.856 45.100 0.006 0.000 0.980 640 G HN 1.590 nan 8.290 nan 0.000 0.550 641 R N 1.298 121.787 120.500 -0.018 0.000 2.320 641 R HA 0.211 4.502 4.340 -0.082 0.000 0.211 641 R C 0.159 176.416 176.300 -0.071 0.000 0.931 641 R CA 0.476 56.551 56.100 -0.041 0.000 1.071 641 R CB -0.243 30.036 30.300 -0.035 0.000 1.025 641 R HN 0.355 nan 8.270 nan 0.000 0.495 642 N N 1.130 119.792 118.700 -0.064 0.000 2.509 642 N HA 0.292 4.982 4.740 -0.082 0.000 0.287 642 N C -1.510 173.889 175.510 -0.185 0.000 1.121 642 N CA -0.532 52.428 53.050 -0.150 0.000 0.977 642 N CB 1.599 40.035 38.487 -0.085 0.000 1.167 642 N HN 0.081 nan 8.380 nan 0.000 0.476 643 L N 2.527 123.539 121.223 -0.351 0.000 2.441 643 L HA 0.434 4.725 4.340 -0.082 0.000 0.270 643 L C -1.869 174.731 176.870 -0.450 0.000 0.973 643 L CA -0.614 54.059 54.840 -0.277 0.000 0.842 643 L CB 0.671 42.609 42.059 -0.201 0.000 1.239 643 L HN 0.457 nan 8.230 nan 0.000 0.406 644 Y N 5.775 125.933 120.300 -0.236 0.000 2.335 644 Y HA 0.583 5.084 4.550 -0.082 0.000 0.339 644 Y C 0.014 175.805 175.900 -0.182 0.000 0.987 644 Y CA -0.514 57.415 58.100 -0.286 0.000 1.140 644 Y CB 1.141 39.163 38.460 -0.729 0.000 1.173 644 Y HN 0.379 nan 8.280 nan 0.000 0.486 645 I N 4.406 125.052 120.570 0.126 0.000 2.355 645 I HA 0.399 4.520 4.170 -0.082 0.000 0.288 645 I C -0.100 176.212 176.117 0.324 0.000 0.999 645 I CA -0.794 60.588 61.300 0.137 0.000 1.163 645 I CB 1.431 39.475 38.000 0.074 0.000 1.316 645 I HN 0.462 nan 8.210 nan 0.000 0.454 646 R N 6.018 126.705 120.500 0.312 0.000 2.198 646 R HA 0.442 4.733 4.340 -0.082 0.000 0.339 646 R C -1.375 175.009 176.300 0.140 0.000 1.020 646 R CA -0.480 55.826 56.100 0.344 0.000 0.864 646 R CB 0.572 31.070 30.300 0.330 0.000 1.105 646 R HN 0.338 nan 8.270 nan 0.000 0.463 647 F N 2.465 122.499 119.950 0.141 0.000 2.404 647 F HA 0.261 4.738 4.527 -0.084 0.000 0.345 647 F C 0.453 176.254 175.800 0.002 0.000 1.110 647 F CA -0.189 57.836 58.000 0.042 0.000 1.130 647 F CB 1.679 40.720 39.000 0.070 0.000 1.129 647 F HN 0.398 nan 8.300 nan 0.000 0.500 648 Q N 2.461 122.300 119.800 0.064 0.000 2.321 648 Q HA 0.627 4.917 4.340 -0.082 0.000 0.270 648 Q C -1.197 174.798 176.000 -0.009 0.000 1.032 648 Q CA -0.394 55.436 55.803 0.044 0.000 0.784 648 Q CB 1.922 30.674 28.738 0.022 0.000 1.264 648 Q HN 0.690 nan 8.270 nan 0.000 0.448 649 S N 2.400 118.137 115.700 0.062 0.000 2.579 649 S HA 0.624 5.045 4.470 -0.082 0.000 0.272 649 S C -1.075 173.605 174.600 0.133 0.000 1.141 649 S CA -0.801 57.458 58.200 0.099 0.000 0.843 649 S CB 1.104 64.431 63.200 0.212 0.000 1.122 649 S HN 0.642 nan 8.310 nan 0.000 0.468 650 R N 1.110 121.693 120.500 0.137 0.000 2.571 650 R HA 0.529 4.820 4.340 -0.082 0.000 0.259 650 R C 0.266 176.660 176.300 0.155 0.000 1.226 650 R CA 0.130 56.303 56.100 0.122 0.000 1.157 650 R CB 0.166 30.539 30.300 0.122 0.000 1.220 650 R HN 0.937 nan 8.270 nan 0.000 0.605 651 S N -2.493 113.277 115.700 0.116 0.000 2.586 651 S HA 0.209 4.630 4.470 -0.082 0.000 0.218 651 S C 0.598 175.136 174.600 -0.103 0.000 0.761 651 S CA 0.115 58.367 58.200 0.088 0.000 0.999 651 S CB -0.431 62.805 63.200 0.061 0.000 1.634 651 S HN 1.070 nan 8.310 nan 0.000 0.482 652 G N 2.967 111.720 108.800 -0.078 0.000 2.611 652 G HA2 -0.318 3.593 3.960 -0.082 0.000 0.301 652 G HA3 -0.318 3.593 3.960 -0.082 0.000 0.301 652 G C -0.040 174.732 174.900 -0.214 0.000 1.233 652 G CA 0.810 45.737 45.100 -0.287 0.000 0.993 652 G HN 0.560 nan 8.290 nan 0.000 0.553 653 D N 2.118 122.348 120.400 -0.282 0.000 2.395 653 D HA 0.458 5.049 4.640 -0.082 0.000 0.226 653 D C 0.961 177.163 176.300 -0.162 0.000 1.146 653 D CA 0.762 54.659 54.000 -0.172 0.000 0.830 653 D CB 0.294 41.008 40.800 -0.142 0.000 0.958 653 D HN 0.732 nan 8.370 nan 0.000 0.501 654 A N 0.801 123.511 122.820 -0.183 0.000 2.303 654 A HA 0.321 4.592 4.320 -0.082 0.000 0.317 654 A C 1.156 178.692 177.584 -0.080 0.000 1.149 654 A CA -0.535 51.423 52.037 -0.130 0.000 0.822 654 A CB 1.516 20.433 19.000 -0.139 0.000 1.131 654 A HN 0.048 nan 8.150 nan 0.000 0.493 655 M N 1.622 121.186 119.600 -0.060 0.000 2.296 655 M HA -0.004 4.427 4.480 -0.082 0.000 0.265 655 M C 1.391 177.689 176.300 -0.004 0.000 1.064 655 M CA 2.238 57.518 55.300 -0.035 0.000 1.109 655 M CB -0.539 32.040 32.600 -0.034 0.000 1.396 655 M HN 1.635 nan 8.290 nan 0.000 0.430 656 G N 0.473 109.270 108.800 -0.005 0.000 2.162 656 G HA2 -0.346 3.565 3.960 -0.082 0.000 0.260 656 G HA3 -0.346 3.565 3.960 -0.082 0.000 0.260 656 G C 0.630 175.558 174.900 0.046 0.000 0.976 656 G CA 0.862 45.977 45.100 0.026 0.000 0.655 656 G HN 0.491 nan 8.290 nan 0.000 0.533 657 M N 0.703 120.325 119.600 0.036 0.000 2.108 657 M HA 0.027 4.458 4.480 -0.082 0.000 0.261 657 M C 2.116 178.438 176.300 0.037 0.000 1.066 657 M CA 2.534 57.861 55.300 0.045 0.000 1.107 657 M CB -0.454 32.169 32.600 0.038 0.000 1.356 657 M HN 0.312 nan 8.290 nan 0.000 0.406 658 N N -0.365 118.348 118.700 0.021 0.000 2.109 658 N HA -0.149 4.542 4.740 -0.082 0.000 0.188 658 N C 1.824 177.334 175.510 -0.000 0.000 1.034 658 N CA 1.773 54.828 53.050 0.008 0.000 0.846 658 N CB -0.439 38.050 38.487 0.002 0.000 1.010 658 N HN 0.507 nan 8.380 nan 0.000 0.425 659 M N 0.751 120.357 119.600 0.011 0.000 2.082 659 M HA -0.182 4.248 4.480 -0.082 0.000 0.258 659 M C 1.527 177.811 176.300 -0.027 0.000 1.069 659 M CA 1.516 56.817 55.300 0.002 0.000 1.102 659 M CB -0.033 32.597 32.600 0.049 0.000 1.336 659 M HN -0.005 nan 8.290 nan 0.000 0.404 660 I N 0.219 120.822 120.570 0.055 0.000 2.226 660 I HA -0.219 3.901 4.170 -0.082 0.000 0.245 660 I C 2.431 178.557 176.117 0.015 0.000 1.100 660 I CA 1.285 62.665 61.300 0.134 0.000 1.374 660 I CB -1.731 36.400 38.000 0.218 0.000 1.057 660 I HN 0.344 nan 8.210 nan 0.000 0.413 661 S N 0.717 116.413 115.700 -0.007 0.000 2.356 661 S HA -0.170 4.251 4.470 -0.082 0.000 0.223 661 S C 1.973 176.505 174.600 -0.113 0.000 1.032 661 S CA 1.179 59.354 58.200 -0.041 0.000 1.005 661 S CB -0.176 63.015 63.200 -0.015 0.000 0.867 661 S HN 0.421 nan 8.310 nan 0.000 0.449 662 K N 0.566 120.889 120.400 -0.127 0.000 2.097 662 K HA -0.071 4.199 4.320 -0.082 0.000 0.206 662 K C 2.349 178.773 176.600 -0.293 0.000 1.049 662 K CA 1.172 57.361 56.287 -0.162 0.000 0.933 662 K CB -0.507 31.915 32.500 -0.130 0.000 0.717 662 K HN 0.441 nan 8.250 nan 0.000 0.442 663 G N 0.737 109.235 108.800 -0.503 0.000 2.404 663 G HA2 -0.265 3.645 3.960 -0.082 0.000 0.215 663 G HA3 -0.265 3.645 3.960 -0.082 0.000 0.215 663 G C 1.603 176.065 174.900 -0.731 0.000 1.174 663 G CA 1.503 45.944 45.100 -1.097 0.000 0.780 663 G HN 0.444 nan 8.290 nan 0.000 0.537 664 T N -1.061 113.248 114.554 -0.407 0.000 2.821 664 T HA -0.034 4.267 4.350 -0.082 0.000 0.267 664 T C 2.003 176.494 174.700 -0.349 0.000 1.046 664 T CA 1.789 63.536 62.100 -0.588 0.000 1.139 664 T CB -0.199 68.215 68.868 -0.757 0.000 0.871 664 T HN 0.418 nan 8.240 nan 0.000 0.454 665 E N 0.556 120.623 120.200 -0.221 0.000 2.031 665 E HA -0.148 4.153 4.350 -0.082 0.000 0.193 665 E C 2.407 178.962 176.600 -0.074 0.000 0.994 665 E CA 0.948 57.279 56.400 -0.116 0.000 0.800 665 E CB 0.004 29.651 29.700 -0.088 0.000 0.752 665 E HN 0.244 nan 8.360 nan 0.000 0.447 666 K N 0.011 120.348 120.400 -0.104 0.000 2.103 666 K HA -0.141 4.130 4.320 -0.082 0.000 0.207 666 K C 1.930 178.544 176.600 0.023 0.000 1.048 666 K CA 1.144 57.401 56.287 -0.050 0.000 0.930 666 K CB -0.310 32.132 32.500 -0.097 0.000 0.716 666 K HN 0.151 nan 8.250 nan 0.000 0.444 667 A N 0.995 123.837 122.820 0.037 0.000 1.898 667 A HA -0.072 4.199 4.320 -0.082 0.000 0.216 667 A C 2.259 179.967 177.584 0.207 0.000 1.181 667 A CA 0.916 53.066 52.037 0.189 0.000 0.620 667 A CB -0.470 18.756 19.000 0.376 0.000 0.819 667 A HN 0.210 nan 8.150 nan 0.000 0.442 668 L N -0.079 121.219 121.223 0.126 0.000 2.191 668 L HA -0.157 4.134 4.340 -0.082 0.000 0.212 668 L C 2.723 179.692 176.870 0.165 0.000 1.103 668 L CA 1.276 56.206 54.840 0.150 0.000 0.769 668 L CB -0.398 41.706 42.059 0.075 0.000 0.908 668 L HN 0.365 nan 8.230 nan 0.000 0.438 669 S N -0.081 115.702 115.700 0.139 0.000 2.345 669 S HA -0.182 4.238 4.470 -0.082 0.000 0.219 669 S C 1.910 176.622 174.600 0.186 0.000 1.031 669 S CA 1.214 59.505 58.200 0.153 0.000 0.984 669 S CB -0.179 63.072 63.200 0.086 0.000 0.874 669 S HN 0.209 nan 8.310 nan 0.000 0.451 670 K N 1.665 122.175 120.400 0.182 0.000 2.103 670 K HA -0.036 4.235 4.320 -0.082 0.000 0.207 670 K C 1.890 178.681 176.600 0.318 0.000 1.048 670 K CA 0.940 57.371 56.287 0.240 0.000 0.930 670 K CB -0.768 31.871 32.500 0.233 0.000 0.716 670 K HN 0.252 nan 8.250 nan 0.000 0.444 671 L N 0.309 121.693 121.223 0.267 0.000 2.083 671 L HA -0.125 4.166 4.340 -0.082 0.000 0.209 671 L C 2.191 179.233 176.870 0.286 0.000 1.083 671 L CA 2.085 57.062 54.840 0.227 0.000 0.752 671 L CB -0.714 41.474 42.059 0.215 0.000 0.899 671 L HN 0.504 nan 8.230 nan 0.000 0.433 672 H N -0.894 118.264 119.070 0.147 0.000 2.387 672 H HA -0.154 4.353 4.556 -0.082 0.000 0.299 672 H C 2.002 177.369 175.328 0.065 0.000 1.090 672 H CA 1.410 57.521 56.048 0.106 0.000 1.332 672 H CB 0.306 30.108 29.762 0.066 0.000 1.386 672 H HN 0.488 nan 8.280 nan 0.000 0.516 673 E N -0.281 120.030 120.200 0.186 0.000 2.171 673 E HA -0.223 4.077 4.350 -0.082 0.000 0.197 673 E C 1.427 177.933 176.600 -0.156 0.000 0.997 673 E CA 1.344 57.732 56.400 -0.020 0.000 0.810 673 E CB 0.012 29.696 29.700 -0.026 0.000 0.738 673 E HN 0.641 nan 8.360 nan 0.000 0.467 674 Y N -1.354 118.824 120.300 -0.204 0.000 2.397 674 Y HA 0.040 4.541 4.550 -0.082 0.000 0.292 674 Y C 0.533 175.896 175.900 -0.894 0.000 1.115 674 Y CA 0.467 58.224 58.100 -0.572 0.000 1.208 674 Y CB 0.489 38.430 38.460 -0.864 0.000 1.046 674 Y HN -0.092 nan 8.280 nan 0.000 0.552 675 F N 0.839 120.780 119.950 -0.015 0.000 2.622 675 F HA 0.355 4.833 4.527 -0.082 0.000 0.338 675 F C -1.833 174.010 175.800 0.072 0.000 1.334 675 F CA -2.731 55.246 58.000 -0.039 0.000 1.179 675 F CB 0.854 39.782 39.000 -0.119 0.000 1.471 675 F HN -0.168 nan 8.300 nan 0.000 0.576 676 P HA -0.222 nan 4.420 nan 0.000 0.218 676 P C 0.814 178.274 177.300 0.267 0.000 1.146 676 P CA 1.540 64.823 63.100 0.305 0.000 0.813 676 P CB 0.400 32.141 31.700 0.069 0.000 0.778 677 E N -0.978 119.306 120.200 0.140 0.000 2.494 677 E HA 0.060 4.361 4.350 -0.082 0.000 0.193 677 E C 0.954 177.557 176.600 0.004 0.000 1.074 677 E CA -0.253 56.193 56.400 0.076 0.000 0.867 677 E CB -0.204 29.533 29.700 0.063 0.000 0.924 677 E HN 0.313 nan 8.360 nan 0.000 0.502 678 M N 1.737 121.293 119.600 -0.073 0.000 2.146 678 M HA 0.066 4.497 4.480 -0.082 0.000 0.357 678 M C -0.412 175.704 176.300 -0.307 0.000 1.261 678 M CA -0.162 55.026 55.300 -0.187 0.000 1.106 678 M CB 0.936 33.425 32.600 -0.185 0.000 1.612 678 M HN -0.192 nan 8.290 nan 0.000 0.470 679 Q N 5.754 125.444 119.800 -0.183 0.000 2.303 679 Q HA 0.385 4.675 4.340 -0.082 0.000 0.257 679 Q C -1.426 174.492 176.000 -0.137 0.000 0.941 679 Q CA -0.451 55.264 55.803 -0.146 0.000 0.931 679 Q CB 0.926 29.616 28.738 -0.081 0.000 1.215 679 Q HN 0.856 nan 8.270 nan 0.000 0.437 680 I N 6.080 126.580 120.570 -0.117 0.000 2.260 680 I HA -0.039 4.082 4.170 -0.082 0.000 0.297 680 I C 0.765 176.855 176.117 -0.045 0.000 1.143 680 I CA -0.283 60.974 61.300 -0.072 0.000 1.271 680 I CB 0.588 38.568 38.000 -0.033 0.000 1.461 680 I HN 0.776 nan 8.210 nan 0.000 0.530 681 L N 6.359 127.548 121.223 -0.058 0.000 2.056 681 L HA 0.126 4.416 4.340 -0.082 0.000 0.207 681 L C 0.874 177.736 176.870 -0.014 0.000 1.078 681 L CA 1.284 56.101 54.840 -0.038 0.000 0.749 681 L CB -0.079 41.946 42.059 -0.056 0.000 0.901 681 L HN 0.707 nan 8.230 nan 0.000 0.433 682 A N -2.815 120.000 122.820 -0.008 0.000 2.547 682 A HA 0.441 4.712 4.320 -0.082 0.000 0.298 682 A C 0.644 178.246 177.584 0.030 0.000 1.062 682 A CA -0.052 51.995 52.037 0.017 0.000 0.748 682 A CB 0.146 19.166 19.000 0.033 0.000 1.288 682 A HN 0.092 nan 8.150 nan 0.000 0.396 683 V N -0.158 119.773 119.914 0.028 0.000 2.688 683 V HA 0.010 4.081 4.120 -0.082 0.000 0.256 683 V C 1.053 177.190 176.094 0.071 0.000 1.084 683 V CA 2.098 64.417 62.300 0.032 0.000 1.103 683 V CB -0.625 31.204 31.823 0.010 0.000 0.688 683 V HN 1.252 nan 8.190 nan 0.000 0.480 684 S N 0.607 116.355 115.700 0.081 0.000 2.733 684 S HA 0.691 5.112 4.470 -0.082 0.000 0.307 684 S C 0.473 175.156 174.600 0.137 0.000 1.127 684 S CA 0.069 58.339 58.200 0.117 0.000 1.097 684 S CB 0.962 64.220 63.200 0.095 0.000 1.003 684 S HN 0.599 nan 8.310 nan 0.000 0.477 685 G N 3.130 112.052 108.800 0.203 0.000 3.820 685 G HA2 0.230 4.141 3.960 -0.082 0.000 0.293 685 G HA3 0.230 4.141 3.960 -0.082 0.000 0.293 685 G C 0.335 175.421 174.900 0.311 0.000 1.152 685 G CA -0.679 44.577 45.100 0.261 0.000 0.921 685 G HN 0.802 nan 8.290 nan 0.000 0.544 686 N N -1.355 117.481 118.700 0.226 0.000 2.741 686 N HA -0.244 4.446 4.740 -0.082 0.000 0.251 686 N C 0.248 175.902 175.510 0.240 0.000 1.112 686 N CA 0.829 53.990 53.050 0.185 0.000 0.750 686 N CB -1.575 36.992 38.487 0.133 0.000 1.119 686 N HN 0.553 nan 8.380 nan 0.000 0.561 687 Y N -0.639 119.750 120.300 0.148 0.000 2.524 687 Y HA 0.277 4.780 4.550 -0.078 0.000 0.266 687 Y C 1.556 177.540 175.900 0.139 0.000 1.180 687 Y CA -0.306 57.874 58.100 0.133 0.000 1.244 687 Y CB 0.008 38.601 38.460 0.223 0.000 1.125 687 Y HN 0.343 nan 8.280 nan 0.000 0.524 688 C N -0.829 118.554 119.300 0.138 0.000 2.473 688 C HA -0.012 4.399 4.460 -0.082 0.000 0.279 688 C C 1.180 176.162 174.990 -0.013 0.000 1.250 688 C CA 0.961 60.028 59.018 0.081 0.000 1.713 688 C CB -1.108 26.697 27.740 0.108 0.000 2.066 688 C HN 0.337 nan 8.230 nan 0.000 0.474 689 T N 0.581 115.130 114.554 -0.009 0.000 2.895 689 T HA 0.425 4.725 4.350 -0.082 0.000 0.283 689 T C -1.084 173.643 174.700 0.045 0.000 1.014 689 T CA 0.049 62.169 62.100 0.033 0.000 1.037 689 T CB 1.557 70.437 68.868 0.019 0.000 1.006 689 T HN 0.294 nan 8.240 nan 0.000 0.468 690 D N 1.123 121.558 120.400 0.059 0.000 2.217 690 D HA 0.340 4.931 4.640 -0.082 0.000 0.243 690 D C -0.061 176.266 176.300 0.045 0.000 1.054 690 D CA -0.561 53.471 54.000 0.054 0.000 0.838 690 D CB 0.643 41.480 40.800 0.061 0.000 1.162 690 D HN 0.471 nan 8.370 nan 0.000 0.472 691 K N 0.746 121.170 120.400 0.040 0.000 3.020 691 K HA -0.257 4.013 4.320 -0.082 0.000 0.266 691 K C -0.651 175.961 176.600 0.021 0.000 1.067 691 K CA 0.902 57.207 56.287 0.030 0.000 0.780 691 K CB -0.838 31.681 32.500 0.032 0.000 1.220 691 K HN 0.304 nan 8.250 nan 0.000 0.483 692 K N -0.061 120.351 120.400 0.021 0.000 2.464 692 K HA 0.343 4.614 4.320 -0.082 0.000 0.253 692 K C -2.703 173.901 176.600 0.006 0.000 0.933 692 K CA -2.056 54.239 56.287 0.013 0.000 0.801 692 K CB 1.567 34.079 32.500 0.021 0.000 1.271 692 K HN -0.237 nan 8.250 nan 0.000 0.430 693 P HA 0.209 nan 4.420 nan 0.000 0.267 693 P C -1.365 175.932 177.300 -0.006 0.000 1.205 693 P CA -0.329 62.761 63.100 -0.017 0.000 0.765 693 P CB 0.939 32.616 31.700 -0.038 0.000 0.828 694 A N 2.470 125.293 122.820 0.004 0.000 2.480 694 A HA 0.538 4.809 4.320 -0.082 0.000 0.289 694 A C 0.933 178.542 177.584 0.042 0.000 1.044 694 A CA -0.115 51.930 52.037 0.013 0.000 0.761 694 A CB 1.085 20.089 19.000 0.006 0.000 1.289 694 A HN 0.405 nan 8.150 nan 0.000 0.401 695 A N 2.115 124.963 122.820 0.047 0.000 2.032 695 A HA -0.115 4.155 4.320 -0.082 0.000 0.221 695 A C 1.742 179.399 177.584 0.121 0.000 1.165 695 A CA 1.919 54.021 52.037 0.110 0.000 0.645 695 A CB -0.512 18.540 19.000 0.087 0.000 0.807 695 A HN 1.289 nan 8.150 nan 0.000 0.453 696 I N -0.595 119.989 120.570 0.023 0.000 2.353 696 I HA -0.219 3.902 4.170 -0.082 0.000 0.248 696 I C 1.869 177.958 176.117 -0.048 0.000 1.119 696 I CA 1.354 62.615 61.300 -0.064 0.000 1.417 696 I CB -0.188 37.682 38.000 -0.217 0.000 1.078 696 I HN 0.270 nan 8.210 nan 0.000 0.421 697 N N 0.750 119.454 118.700 0.007 0.000 2.120 697 N HA -0.258 4.432 4.740 -0.082 0.000 0.188 697 N C 1.522 177.094 175.510 0.102 0.000 1.024 697 N CA 1.567 54.636 53.050 0.032 0.000 0.852 697 N CB -0.634 37.888 38.487 0.058 0.000 1.003 697 N HN 0.628 nan 8.380 nan 0.000 0.424 698 W N 1.638 122.913 121.300 -0.042 0.000 2.358 698 W HA -0.070 4.528 4.660 -0.103 0.000 0.303 698 W C 1.515 178.014 176.519 -0.034 0.000 1.208 698 W CA 0.854 58.186 57.345 -0.021 0.000 1.274 698 W CB -0.140 29.322 29.460 0.004 0.000 1.138 698 W HN -0.016 nan 8.180 nan 0.000 0.515 699 I N 0.150 120.714 120.570 -0.009 0.000 2.400 699 I HA -0.170 3.951 4.170 -0.082 0.000 0.248 699 I C 2.050 178.058 176.117 -0.183 0.000 1.109 699 I CA 1.216 62.423 61.300 -0.155 0.000 1.425 699 I CB -0.432 37.551 38.000 -0.028 0.000 1.094 699 I HN -0.167 nan 8.210 nan 0.000 0.425 700 E N 0.634 120.740 120.200 -0.157 0.000 2.340 700 E HA 0.199 4.499 4.350 -0.082 0.000 0.194 700 E C 0.550 177.062 176.600 -0.147 0.000 0.996 700 E CA 0.538 56.827 56.400 -0.185 0.000 0.869 700 E CB 0.390 29.940 29.700 -0.249 0.000 0.835 700 E HN 0.381 nan 8.360 nan 0.000 0.493 701 G N 0.507 109.235 108.800 -0.120 0.000 2.733 701 G HA2 -0.216 3.694 3.960 -0.082 0.000 0.686 701 G HA3 -0.216 3.694 3.960 -0.082 0.000 0.686 701 G C -0.761 174.108 174.900 -0.050 0.000 1.373 701 G CA -0.147 44.901 45.100 -0.087 0.000 0.838 701 G HN 0.196 nan 8.290 nan 0.000 0.588 702 R N 0.881 121.370 120.500 -0.018 0.000 2.522 702 R HA 0.567 4.858 4.340 -0.082 0.000 0.273 702 R C 0.814 177.126 176.300 0.020 0.000 1.133 702 R CA 0.782 56.884 56.100 0.003 0.000 0.969 702 R CB 1.068 31.376 30.300 0.013 0.000 1.235 702 R HN 2.838 nan 8.270 nan 0.000 0.433 703 G N 3.772 112.587 108.800 0.024 0.000 2.554 703 G HA2 -0.249 3.662 3.960 -0.082 0.000 0.253 703 G HA3 -0.249 3.662 3.960 -0.082 0.000 0.253 703 G C -1.205 173.704 174.900 0.016 0.000 1.172 703 G CA -0.293 44.824 45.100 0.029 0.000 0.950 703 G HN 0.480 nan 8.290 nan 0.000 0.557 704 K N 0.870 121.280 120.400 0.017 0.000 2.244 704 K HA 0.623 4.894 4.320 -0.082 0.000 0.260 704 K C -0.871 175.728 176.600 -0.002 0.000 0.951 704 K CA -0.431 55.859 56.287 0.004 0.000 0.826 704 K CB 1.933 34.435 32.500 0.003 0.000 1.108 704 K HN 0.405 nan 8.250 nan 0.000 0.433 705 S N 1.680 117.368 115.700 -0.020 0.000 2.442 705 S HA 0.438 4.859 4.470 -0.082 0.000 0.297 705 S C -0.474 174.107 174.600 -0.032 0.000 1.131 705 S CA -0.861 57.317 58.200 -0.037 0.000 1.092 705 S CB 1.378 64.538 63.200 -0.066 0.000 0.998 705 S HN 0.500 nan 8.310 nan 0.000 0.478 706 V N 2.389 122.286 119.914 -0.028 0.000 3.012 706 V HA 0.825 4.896 4.120 -0.082 0.000 0.307 706 V C -1.026 175.056 176.094 -0.020 0.000 1.166 706 V CA -0.738 61.549 62.300 -0.022 0.000 0.974 706 V CB 1.780 33.594 31.823 -0.015 0.000 1.040 706 V HN 0.620 nan 8.190 nan 0.000 0.428 707 V N 2.889 122.793 119.914 -0.016 0.000 2.850 707 V HA 0.834 4.905 4.120 -0.082 0.000 0.315 707 V C 0.122 176.215 176.094 -0.002 0.000 1.064 707 V CA -0.448 61.847 62.300 -0.008 0.000 0.979 707 V CB 1.399 33.222 31.823 -0.000 0.000 1.039 707 V HN 1.233 nan 8.190 nan 0.000 0.452 708 C N 2.331 121.628 119.300 -0.004 0.000 2.985 708 C HA 0.842 5.253 4.460 -0.082 0.000 0.314 708 C C -0.982 173.987 174.990 -0.035 0.000 1.215 708 C CA -0.120 58.890 59.018 -0.013 0.000 1.414 708 C CB 1.334 29.063 27.740 -0.019 0.000 1.842 708 C HN 1.207 nan 8.230 nan 0.000 0.477 709 E N 2.824 122.999 120.200 -0.041 0.000 2.423 709 E HA 0.813 5.114 4.350 -0.082 0.000 0.280 709 E C -1.332 175.221 176.600 -0.078 0.000 1.030 709 E CA -0.756 55.576 56.400 -0.113 0.000 0.812 709 E CB 1.770 31.463 29.700 -0.011 0.000 1.313 709 E HN 1.285 nan 8.360 nan 0.000 0.456 710 A N 0.425 123.160 122.820 -0.141 0.000 2.567 710 A HA 0.561 4.832 4.320 -0.082 0.000 0.291 710 A C -1.796 175.756 177.584 -0.054 0.000 1.048 710 A CA -0.621 51.385 52.037 -0.051 0.000 0.661 710 A CB 1.728 20.703 19.000 -0.043 0.000 1.288 710 A HN 0.435 nan 8.150 nan 0.000 0.424 711 V N 1.532 121.462 119.914 0.027 0.000 2.443 711 V HA 0.433 4.504 4.120 -0.082 0.000 0.293 711 V C -1.057 175.059 176.094 0.037 0.000 1.021 711 V CA -0.292 62.046 62.300 0.063 0.000 0.848 711 V CB 1.251 33.150 31.823 0.127 0.000 0.998 711 V HN 0.657 nan 8.190 nan 0.000 0.424 712 I N 7.683 128.268 120.570 0.025 0.000 2.325 712 I HA 0.422 4.543 4.170 -0.082 0.000 0.291 712 I C -2.272 173.862 176.117 0.028 0.000 1.019 712 I CA -2.651 58.662 61.300 0.021 0.000 1.302 712 I CB 1.331 39.338 38.000 0.010 0.000 1.401 712 I HN 0.392 nan 8.210 nan 0.000 0.485 713 P HA 0.068 nan 4.420 nan 0.000 0.267 713 P C 0.442 177.754 177.300 0.021 0.000 1.205 713 P CA -0.016 63.099 63.100 0.025 0.000 0.765 713 P CB 0.785 32.498 31.700 0.021 0.000 0.828 714 A N 5.090 127.923 122.820 0.021 0.000 1.954 714 A HA -0.316 3.955 4.320 -0.082 0.000 0.222 714 A C 2.100 179.693 177.584 0.015 0.000 1.199 714 A CA 2.096 54.143 52.037 0.018 0.000 0.657 714 A CB -1.147 17.863 19.000 0.016 0.000 0.823 714 A HN 0.593 nan 8.150 nan 0.000 0.463 715 K N -0.420 119.989 120.400 0.015 0.000 2.009 715 K HA -0.124 4.146 4.320 -0.082 0.000 0.210 715 K C 1.805 178.414 176.600 0.015 0.000 1.049 715 K CA 1.872 58.168 56.287 0.014 0.000 0.929 715 K CB -0.378 32.130 32.500 0.013 0.000 0.714 715 K HN 0.261 nan 8.250 nan 0.000 0.440 716 V N 1.170 121.094 119.914 0.016 0.000 2.469 716 V HA -0.222 3.849 4.120 -0.082 0.000 0.251 716 V C 2.382 178.486 176.094 0.017 0.000 1.064 716 V CA 1.488 63.798 62.300 0.017 0.000 1.066 716 V CB -0.214 31.619 31.823 0.017 0.000 0.667 716 V HN 0.184 nan 8.190 nan 0.000 0.461 717 V N -0.437 119.486 119.914 0.016 0.000 2.358 717 V HA -0.215 3.856 4.120 -0.082 0.000 0.246 717 V C 2.542 178.644 176.094 0.014 0.000 1.047 717 V CA 2.086 64.394 62.300 0.013 0.000 1.035 717 V CB -0.696 31.133 31.823 0.011 0.000 0.658 717 V HN 0.418 nan 8.190 nan 0.000 0.452 718 R N -0.491 120.019 120.500 0.015 0.000 2.073 718 R HA -0.118 4.173 4.340 -0.082 0.000 0.229 718 R C 2.357 178.671 176.300 0.024 0.000 1.120 718 R CA 1.567 57.677 56.100 0.017 0.000 0.967 718 R CB -0.028 30.281 30.300 0.015 0.000 0.862 718 R HN 0.613 nan 8.270 nan 0.000 0.436 719 E N -0.832 119.382 120.200 0.022 0.000 2.030 719 E HA -0.101 4.200 4.350 -0.082 0.000 0.189 719 E C 1.945 178.561 176.600 0.028 0.000 0.974 719 E CA 1.188 57.602 56.400 0.024 0.000 0.807 719 E CB 0.236 29.947 29.700 0.019 0.000 0.771 719 E HN 0.059 nan 8.360 nan 0.000 0.451 720 V N 1.302 121.231 119.914 0.026 0.000 2.273 720 V HA -0.173 3.898 4.120 -0.082 0.000 0.242 720 V C 2.233 178.350 176.094 0.038 0.000 1.035 720 V CA 1.315 63.632 62.300 0.028 0.000 1.013 720 V CB -0.424 31.414 31.823 0.024 0.000 0.652 720 V HN 0.243 nan 8.190 nan 0.000 0.452 721 L N -0.142 121.101 121.223 0.033 0.000 2.478 721 L HA 0.064 4.355 4.340 -0.082 0.000 0.223 721 L C 0.821 177.718 176.870 0.045 0.000 1.140 721 L CA 0.322 55.183 54.840 0.034 0.000 0.842 721 L CB -0.334 41.734 42.059 0.016 0.000 0.953 721 L HN 0.341 nan 8.230 nan 0.000 0.452 722 K N 0.881 121.313 120.400 0.053 0.000 3.117 722 K HA -0.151 4.119 4.320 -0.082 0.000 0.269 722 K C 0.134 176.744 176.600 0.016 0.000 1.098 722 K CA 1.032 57.365 56.287 0.076 0.000 0.785 722 K CB -2.562 30.067 32.500 0.215 0.000 1.242 722 K HN 0.610 nan 8.250 nan 0.000 0.491 723 T N -4.179 110.372 114.554 -0.006 0.000 2.627 723 T HA 0.473 4.774 4.350 -0.082 0.000 0.294 723 T C -0.362 174.330 174.700 -0.013 0.000 1.230 723 T CA -0.653 61.429 62.100 -0.030 0.000 1.084 723 T CB 1.849 70.680 68.868 -0.062 0.000 1.693 723 T HN -0.075 nan 8.240 nan 0.000 0.465 724 T N 0.986 115.529 114.554 -0.018 0.000 2.863 724 T HA 0.492 4.793 4.350 -0.082 0.000 0.285 724 T C 1.109 175.806 174.700 -0.005 0.000 1.009 724 T CA -0.511 61.584 62.100 -0.007 0.000 0.989 724 T CB 1.630 70.494 68.868 -0.008 0.000 1.004 724 T HN 0.651 nan 8.240 nan 0.000 0.455 725 T N 1.531 116.087 114.554 0.004 0.000 2.720 725 T HA -0.146 4.155 4.350 -0.082 0.000 0.268 725 T C 1.886 176.591 174.700 0.009 0.000 1.037 725 T CA 1.539 63.645 62.100 0.010 0.000 1.144 725 T CB -0.132 68.748 68.868 0.020 0.000 0.864 725 T HN 0.756 nan 8.240 nan 0.000 0.444 726 E N 0.631 120.835 120.200 0.007 0.000 2.110 726 E HA -0.134 4.166 4.350 -0.082 0.000 0.193 726 E C 2.309 178.909 176.600 -0.001 0.000 0.988 726 E CA 1.073 57.477 56.400 0.005 0.000 0.804 726 E CB -0.181 29.521 29.700 0.004 0.000 0.745 726 E HN 0.496 nan 8.360 nan 0.000 0.458 727 A N 0.965 123.780 122.820 -0.008 0.000 1.897 727 A HA -0.135 4.135 4.320 -0.082 0.000 0.215 727 A C 2.201 179.774 177.584 -0.018 0.000 1.181 727 A CA 1.277 53.303 52.037 -0.017 0.000 0.620 727 A CB -0.353 18.630 19.000 -0.029 0.000 0.821 727 A HN 0.255 nan 8.150 nan 0.000 0.443 728 M N -0.131 119.460 119.600 -0.015 0.000 2.082 728 M HA -0.158 4.272 4.480 -0.082 0.000 0.258 728 M C 2.256 178.554 176.300 -0.003 0.000 1.071 728 M CA 1.682 56.973 55.300 -0.014 0.000 1.103 728 M CB -1.242 31.353 32.600 -0.008 0.000 1.307 728 M HN 0.427 nan 8.290 nan 0.000 0.409 729 I N -0.272 120.302 120.570 0.007 0.000 2.194 729 I HA -0.285 3.836 4.170 -0.082 0.000 0.246 729 I C 2.346 178.470 176.117 0.012 0.000 1.093 729 I CA 1.345 62.655 61.300 0.016 0.000 1.355 729 I CB -0.582 37.432 38.000 0.024 0.000 1.046 729 I HN 0.291 nan 8.210 nan 0.000 0.413 730 E N 0.651 120.854 120.200 0.005 0.000 2.153 730 E HA -0.139 4.161 4.350 -0.082 0.000 0.194 730 E C 2.085 178.685 176.600 -0.000 0.000 0.988 730 E CA 0.952 57.354 56.400 0.002 0.000 0.811 730 E CB -0.025 29.674 29.700 -0.003 0.000 0.746 730 E HN 0.270 nan 8.360 nan 0.000 0.466 731 V N 0.337 120.248 119.914 -0.005 0.000 2.446 731 V HA -0.128 3.942 4.120 -0.082 0.000 0.244 731 V C 2.080 178.173 176.094 -0.000 0.000 1.039 731 V CA 1.571 63.865 62.300 -0.010 0.000 1.045 731 V CB -0.571 31.238 31.823 -0.023 0.000 0.681 731 V HN 0.299 nan 8.190 nan 0.000 0.459 732 N N 0.517 119.220 118.700 0.006 0.000 2.069 732 N HA -0.171 4.519 4.740 -0.082 0.000 0.191 732 N C 1.652 177.181 175.510 0.032 0.000 1.031 732 N CA 1.910 54.971 53.050 0.019 0.000 0.852 732 N CB -0.219 38.282 38.487 0.024 0.000 1.018 732 N HN 0.461 nan 8.380 nan 0.000 0.423 733 I N 0.236 120.823 120.570 0.029 0.000 2.142 733 I HA -0.243 3.878 4.170 -0.082 0.000 0.240 733 I C 1.511 177.648 176.117 0.034 0.000 1.078 733 I CA 1.003 62.324 61.300 0.034 0.000 1.343 733 I CB -0.378 37.637 38.000 0.026 0.000 1.046 733 I HN 0.261 nan 8.210 nan 0.000 0.405 734 N N 0.559 119.272 118.700 0.021 0.000 2.457 734 N HA -0.123 4.567 4.740 -0.082 0.000 0.180 734 N C 1.616 177.134 175.510 0.013 0.000 1.050 734 N CA 0.775 53.834 53.050 0.016 0.000 0.906 734 N CB 0.147 38.638 38.487 0.006 0.000 0.968 734 N HN 0.470 nan 8.380 nan 0.000 0.445 735 K N 0.997 121.404 120.400 0.013 0.000 2.167 735 K HA 0.101 4.372 4.320 -0.082 0.000 0.214 735 K C 1.024 177.634 176.600 0.017 0.000 1.024 735 K CA 0.186 56.475 56.287 0.003 0.000 0.951 735 K CB 0.115 32.609 32.500 -0.010 0.000 0.907 735 K HN -0.135 nan 8.250 nan 0.000 0.459 736 N N 1.168 119.890 118.700 0.036 0.000 2.520 736 N HA -0.060 4.631 4.740 -0.082 0.000 0.185 736 N C 1.544 177.163 175.510 0.181 0.000 1.068 736 N CA 0.758 53.853 53.050 0.075 0.000 0.911 736 N CB 0.153 38.690 38.487 0.084 0.000 0.961 736 N HN 0.271 nan 8.380 nan 0.000 0.446 737 L N -1.174 120.141 121.223 0.152 0.000 2.783 737 L HA 0.143 4.434 4.340 -0.082 0.000 0.174 737 L C 1.922 178.890 176.870 0.164 0.000 1.235 737 L CA 0.231 55.195 54.840 0.207 0.000 0.862 737 L CB -0.661 41.458 42.059 0.101 0.000 1.249 737 L HN -0.179 nan 8.230 nan 0.000 0.518 738 V N 0.824 120.790 119.914 0.086 0.000 2.407 738 V HA -0.179 3.892 4.120 -0.082 0.000 0.248 738 V C 2.560 178.680 176.094 0.043 0.000 1.055 738 V CA 2.123 64.458 62.300 0.059 0.000 1.049 738 V CB -1.347 30.496 31.823 0.033 0.000 0.662 738 V HN 0.618 nan 8.190 nan 0.000 0.455 739 G N -0.659 108.157 108.800 0.027 0.000 2.414 739 G HA2 -0.217 3.694 3.960 -0.082 0.000 0.215 739 G HA3 -0.217 3.694 3.960 -0.082 0.000 0.215 739 G C 1.858 176.738 174.900 -0.033 0.000 1.188 739 G CA 1.050 46.147 45.100 -0.006 0.000 0.783 739 G HN 0.486 nan 8.290 nan 0.000 0.537 740 S N 1.046 116.714 115.700 -0.055 0.000 2.370 740 S HA -0.091 4.330 4.470 -0.082 0.000 0.226 740 S C 2.764 177.287 174.600 -0.127 0.000 1.033 740 S CA 1.363 59.448 58.200 -0.192 0.000 1.011 740 S CB -0.408 62.532 63.200 -0.433 0.000 0.852 740 S HN 0.588 nan 8.310 nan 0.000 0.457 741 A N 1.293 124.144 122.820 0.050 0.000 1.933 741 A HA -0.051 4.220 4.320 -0.082 0.000 0.218 741 A C 2.036 179.631 177.584 0.018 0.000 1.175 741 A CA 1.297 53.390 52.037 0.094 0.000 0.628 741 A CB -0.446 18.641 19.000 0.145 0.000 0.814 741 A HN 0.368 nan 8.150 nan 0.000 0.444 742 M N -0.513 119.088 119.600 0.002 0.000 2.296 742 M HA 0.015 4.445 4.480 -0.082 0.000 0.265 742 M C 2.158 178.440 176.300 -0.029 0.000 1.064 742 M CA 1.238 56.532 55.300 -0.010 0.000 1.109 742 M CB -1.361 31.233 32.600 -0.009 0.000 1.396 742 M HN 0.457 nan 8.290 nan 0.000 0.430 743 A N -0.518 122.270 122.820 -0.054 0.000 2.251 743 A HA 0.426 4.696 4.320 -0.082 0.000 0.209 743 A C 1.408 178.945 177.584 -0.078 0.000 1.187 743 A CA 0.658 52.654 52.037 -0.069 0.000 0.823 743 A CB -0.849 18.096 19.000 -0.092 0.000 0.846 743 A HN 0.615 nan 8.150 nan 0.000 0.486 744 G N 0.052 108.811 108.800 -0.068 0.000 2.324 744 G HA2 -0.159 3.752 3.960 -0.082 0.000 0.292 744 G HA3 -0.159 3.752 3.960 -0.082 0.000 0.292 744 G C 0.151 174.983 174.900 -0.114 0.000 1.079 744 G CA 0.561 45.623 45.100 -0.065 0.000 1.026 744 G HN 1.062 nan 8.290 nan 0.000 0.506 745 S N -0.487 115.101 115.700 -0.187 0.000 2.585 745 S HA 0.783 5.204 4.470 -0.082 0.000 0.277 745 S C 0.387 174.811 174.600 -0.294 0.000 1.241 745 S CA -0.873 57.143 58.200 -0.307 0.000 1.041 745 S CB 0.572 63.449 63.200 -0.537 0.000 0.987 745 S HN 0.459 nan 8.310 nan 0.000 0.512 746 I N 3.717 124.098 120.570 -0.314 0.000 2.439 746 I HA 0.401 4.522 4.170 -0.082 0.000 0.283 746 I C 1.192 176.961 176.117 -0.580 0.000 1.023 746 I CA 0.128 61.228 61.300 -0.333 0.000 1.100 746 I CB 0.456 38.337 38.000 -0.199 0.000 1.238 746 I HN 1.039 nan 8.210 nan 0.000 0.445 747 G N 4.958 113.125 108.800 -1.054 0.000 2.217 747 G HA2 -0.211 3.700 3.960 -0.082 0.000 0.246 747 G HA3 -0.211 3.700 3.960 -0.082 0.000 0.246 747 G C 0.758 175.205 174.900 -0.755 0.000 0.990 747 G CA 0.003 44.276 45.100 -1.378 0.000 0.627 747 G HN 0.914 nan 8.290 nan 0.000 0.522 748 G N -0.007 108.388 108.800 -0.675 0.000 4.403 748 G HA2 0.512 4.422 3.960 -0.082 0.000 0.297 748 G HA3 0.512 4.422 3.960 -0.082 0.000 0.297 748 G C -0.167 174.394 174.900 -0.565 0.000 1.325 748 G CA -0.517 44.296 45.100 -0.478 0.000 1.378 748 G HN 0.345 nan 8.290 nan 0.000 0.595 749 Y N 1.828 122.040 120.300 -0.146 0.000 2.832 749 Y HA 0.273 4.771 4.550 -0.087 0.000 0.372 749 Y C 0.583 176.482 175.900 -0.002 0.000 1.238 749 Y CA -1.028 57.040 58.100 -0.054 0.000 1.713 749 Y CB -0.181 38.274 38.460 -0.008 0.000 1.809 749 Y HN 0.605 nan 8.280 nan 0.000 0.472 750 N N -1.682 117.032 118.700 0.024 0.000 2.825 750 N HA 0.626 5.317 4.740 -0.082 0.000 0.253 750 N C 0.020 175.542 175.510 0.020 0.000 1.426 750 N CA -0.485 52.594 53.050 0.050 0.000 0.851 750 N CB 0.764 39.288 38.487 0.062 0.000 1.470 750 N HN 0.012 nan 8.380 nan 0.000 0.517 751 A N -0.088 122.762 122.820 0.050 0.000 1.843 751 A HA 0.035 4.306 4.320 -0.082 0.000 0.213 751 A C 0.795 178.440 177.584 0.103 0.000 1.202 751 A CA 1.652 53.706 52.037 0.027 0.000 0.607 751 A CB -0.982 18.000 19.000 -0.030 0.000 0.847 751 A HN 0.983 nan 8.150 nan 0.000 0.445 752 H N -4.845 114.206 119.070 -0.030 0.000 3.237 752 H HA 0.655 5.192 4.556 -0.032 0.000 0.224 752 H C 0.840 176.146 175.328 -0.037 0.000 1.370 752 H CA 0.044 56.071 56.048 -0.036 0.000 1.112 752 H CB -0.144 29.601 29.762 -0.030 0.000 2.482 752 H HN 0.285 nan 8.280 nan 0.000 0.561 753 A N 1.334 124.159 122.820 0.008 0.000 1.958 753 A HA -0.214 4.057 4.320 -0.082 0.000 0.221 753 A C 2.580 180.081 177.584 -0.137 0.000 1.178 753 A CA 2.148 54.139 52.037 -0.077 0.000 0.642 753 A CB -0.864 18.121 19.000 -0.023 0.000 0.816 753 A HN 0.748 nan 8.150 nan 0.000 0.453 754 A N 0.030 122.785 122.820 -0.108 0.000 1.883 754 A HA -0.274 3.997 4.320 -0.082 0.000 0.217 754 A C 1.910 179.403 177.584 -0.152 0.000 1.186 754 A CA 1.891 53.851 52.037 -0.129 0.000 0.624 754 A CB -0.967 17.979 19.000 -0.089 0.000 0.822 754 A HN 0.736 nan 8.150 nan 0.000 0.444 755 N N -0.341 118.262 118.700 -0.161 0.000 2.094 755 N HA -0.168 4.522 4.740 -0.082 0.000 0.191 755 N C 1.543 176.941 175.510 -0.187 0.000 1.023 755 N CA 1.584 54.535 53.050 -0.166 0.000 0.857 755 N CB -0.219 38.144 38.487 -0.206 0.000 1.013 755 N HN 0.429 nan 8.380 nan 0.000 0.426 756 I N 0.283 120.701 120.570 -0.253 0.000 2.286 756 I HA -0.121 4.000 4.170 -0.082 0.000 0.245 756 I C 2.172 178.218 176.117 -0.119 0.000 1.104 756 I CA 0.871 62.065 61.300 -0.177 0.000 1.397 756 I CB -1.181 36.708 38.000 -0.185 0.000 1.072 756 I HN 0.000 nan 8.210 nan 0.000 0.417 757 V N 1.285 121.096 119.914 -0.172 0.000 2.261 757 V HA -0.260 3.811 4.120 -0.082 0.000 0.246 757 V C 2.648 178.582 176.094 -0.268 0.000 1.047 757 V CA 2.435 64.576 62.300 -0.265 0.000 1.015 757 V CB -1.118 30.444 31.823 -0.435 0.000 0.642 757 V HN 0.431 nan 8.190 nan 0.000 0.446 758 T N 0.666 115.090 114.554 -0.217 0.000 2.652 758 T HA -0.238 4.063 4.350 -0.082 0.000 0.267 758 T C 2.072 176.780 174.700 0.013 0.000 1.039 758 T CA 1.781 63.819 62.100 -0.103 0.000 1.153 758 T CB -0.620 68.199 68.868 -0.082 0.000 0.863 758 T HN 0.566 nan 8.240 nan 0.000 0.428 759 A N 1.417 124.232 122.820 -0.007 0.000 1.873 759 A HA -0.088 4.183 4.320 -0.082 0.000 0.218 759 A C 2.373 179.992 177.584 0.059 0.000 1.193 759 A CA 1.631 53.678 52.037 0.018 0.000 0.629 759 A CB -0.944 18.052 19.000 -0.006 0.000 0.826 759 A HN 0.543 nan 8.150 nan 0.000 0.447 760 I N -2.204 118.414 120.570 0.080 0.000 2.286 760 I HA -0.255 3.865 4.170 -0.082 0.000 0.248 760 I C 2.427 178.650 176.117 0.176 0.000 1.115 760 I CA 1.325 62.692 61.300 0.111 0.000 1.392 760 I CB -0.481 37.592 38.000 0.121 0.000 1.065 760 I HN 0.348 nan 8.210 nan 0.000 0.418 761 Y N 1.003 121.288 120.300 -0.025 0.000 2.145 761 Y HA -0.204 4.312 4.550 -0.057 0.000 0.286 761 Y C 2.465 178.359 175.900 -0.011 0.000 1.145 761 Y CA 1.328 59.417 58.100 -0.018 0.000 1.148 761 Y CB -0.543 37.907 38.460 -0.017 0.000 0.981 761 Y HN 0.077 nan 8.280 nan 0.000 0.507 762 I N -0.928 119.735 120.570 0.156 0.000 2.252 762 I HA -0.293 3.828 4.170 -0.082 0.000 0.245 762 I C 2.509 178.654 176.117 0.046 0.000 1.102 762 I CA 1.159 62.508 61.300 0.081 0.000 1.385 762 I CB -0.663 37.375 38.000 0.062 0.000 1.064 762 I HN 0.139 nan 8.210 nan 0.000 0.414 763 A N -0.301 122.546 122.820 0.044 0.000 1.930 763 A HA -0.177 4.094 4.320 -0.082 0.000 0.217 763 A C 2.009 179.597 177.584 0.007 0.000 1.175 763 A CA 1.338 53.390 52.037 0.025 0.000 0.627 763 A CB -0.797 18.219 19.000 0.026 0.000 0.815 763 A HN 0.575 nan 8.150 nan 0.000 0.443 764 C N -0.651 118.644 119.300 -0.008 0.000 2.589 764 C HA 0.515 4.926 4.460 -0.082 0.000 0.307 764 C C 1.702 176.652 174.990 -0.067 0.000 1.328 764 C CA -0.262 58.731 59.018 -0.043 0.000 1.742 764 C CB -1.215 26.483 27.740 -0.070 0.000 2.037 764 C HN 1.028 nan 8.230 nan 0.000 0.592 765 G N 1.520 110.295 108.800 -0.041 0.000 2.198 765 G HA2 -0.194 3.717 3.960 -0.082 0.000 0.260 765 G HA3 -0.194 3.717 3.960 -0.082 0.000 0.260 765 G C 0.046 174.898 174.900 -0.080 0.000 1.025 765 G CA 0.176 45.251 45.100 -0.042 0.000 0.769 765 G HN 0.547 nan 8.290 nan 0.000 0.507 766 Q N -0.122 119.596 119.800 -0.136 0.000 2.222 766 Q HA 0.355 4.646 4.340 -0.082 0.000 0.211 766 Q C -0.076 175.902 176.000 -0.037 0.000 1.013 766 Q CA -0.658 55.010 55.803 -0.226 0.000 0.993 766 Q CB 0.546 28.845 28.738 -0.732 0.000 1.151 766 Q HN 0.294 nan 8.270 nan 0.000 0.544 767 D N 0.278 120.692 120.400 0.023 0.000 2.402 767 D HA 0.217 4.808 4.640 -0.082 0.000 0.235 767 D C 0.460 176.888 176.300 0.213 0.000 1.226 767 D CA -0.083 53.978 54.000 0.102 0.000 0.918 767 D CB 0.709 41.558 40.800 0.082 0.000 1.043 767 D HN 0.534 nan 8.370 nan 0.000 0.506 768 A N 3.629 126.553 122.820 0.173 0.000 2.139 768 A HA -0.136 4.135 4.320 -0.082 0.000 0.221 768 A C 1.996 179.627 177.584 0.077 0.000 1.159 768 A CA 1.751 53.880 52.037 0.152 0.000 0.662 768 A CB -0.136 18.919 19.000 0.091 0.000 0.796 768 A HN 0.592 nan 8.150 nan 0.000 0.463 769 A N -1.118 121.745 122.820 0.072 0.000 2.067 769 A HA -0.033 4.238 4.320 -0.082 0.000 0.217 769 A C 1.860 179.467 177.584 0.038 0.000 1.156 769 A CA 0.897 52.958 52.037 0.039 0.000 0.683 769 A CB -0.278 18.744 19.000 0.037 0.000 0.808 769 A HN 0.619 nan 8.150 nan 0.000 0.455 770 Q N -0.006 119.842 119.800 0.080 0.000 2.482 770 Q HA -0.068 4.223 4.340 -0.082 0.000 0.209 770 Q C 1.506 177.506 176.000 -0.000 0.000 0.961 770 Q CA 0.343 56.194 55.803 0.080 0.000 0.945 770 Q CB -0.312 28.526 28.738 0.166 0.000 1.012 770 Q HN 0.838 nan 8.270 nan 0.000 0.515 771 N N 0.649 119.307 118.700 -0.070 0.000 2.258 771 N HA -0.169 4.522 4.740 -0.082 0.000 0.187 771 N C 1.543 176.979 175.510 -0.124 0.000 1.012 771 N CA 0.870 53.802 53.050 -0.197 0.000 0.870 771 N CB 0.180 38.576 38.487 -0.152 0.000 0.977 771 N HN 0.063 nan 8.380 nan 0.000 0.434 772 V N 0.795 120.673 119.914 -0.060 0.000 2.220 772 V HA -0.194 3.876 4.120 -0.082 0.000 0.246 772 V C 2.544 178.619 176.094 -0.032 0.000 1.049 772 V CA 2.313 64.588 62.300 -0.042 0.000 1.003 772 V CB -1.107 30.706 31.823 -0.018 0.000 0.634 772 V HN 0.566 nan 8.190 nan 0.000 0.444 773 G N -1.913 106.883 108.800 -0.007 0.000 2.539 773 G HA2 -0.107 3.804 3.960 -0.082 0.000 0.215 773 G HA3 -0.107 3.804 3.960 -0.082 0.000 0.215 773 G C 1.762 176.678 174.900 0.026 0.000 1.141 773 G CA 0.772 45.884 45.100 0.020 0.000 0.806 773 G HN 0.466 nan 8.290 nan 0.000 0.533 774 S N 1.074 116.771 115.700 -0.005 0.000 2.419 774 S HA -0.073 4.348 4.470 -0.082 0.000 0.233 774 S C 2.527 177.098 174.600 -0.049 0.000 1.016 774 S CA 1.197 59.387 58.200 -0.016 0.000 0.974 774 S CB -0.090 63.067 63.200 -0.072 0.000 0.786 774 S HN 0.335 nan 8.310 nan 0.000 0.492 775 S N 1.808 117.460 115.700 -0.080 0.000 2.515 775 S HA 0.090 4.511 4.470 -0.082 0.000 0.231 775 S C 0.516 175.118 174.600 0.004 0.000 0.987 775 S CA -0.075 58.084 58.200 -0.069 0.000 0.936 775 S CB -0.259 62.881 63.200 -0.099 0.000 0.766 775 S HN 0.456 nan 8.310 nan 0.000 0.528 776 N N 1.819 120.556 118.700 0.061 0.000 2.357 776 N HA 0.079 4.770 4.740 -0.082 0.000 0.257 776 N C -0.431 175.234 175.510 0.260 0.000 1.250 776 N CA 0.462 53.613 53.050 0.169 0.000 0.862 776 N CB 0.429 39.133 38.487 0.362 0.000 1.066 776 N HN 0.335 nan 8.380 nan 0.000 0.468 777 C N 3.850 123.330 119.300 0.300 0.000 3.218 777 C HA 0.458 4.869 4.460 -0.082 0.000 0.420 777 C C -0.862 174.332 174.990 0.340 0.000 0.987 777 C CA -1.033 58.167 59.018 0.304 0.000 1.196 777 C CB 0.039 27.862 27.740 0.138 0.000 1.576 777 C HN 0.771 nan 8.230 nan 0.000 0.594 778 I N 6.307 127.121 120.570 0.406 0.000 2.339 778 I HA 0.625 4.745 4.170 -0.082 0.000 0.290 778 I C 0.326 176.556 176.117 0.188 0.000 0.994 778 I CA 0.357 61.871 61.300 0.356 0.000 1.191 778 I CB 1.645 39.897 38.000 0.420 0.000 1.343 778 I HN 0.906 nan 8.210 nan 0.000 0.458 779 T N 6.724 121.366 114.554 0.148 0.000 2.771 779 T HA 0.609 4.910 4.350 -0.082 0.000 0.281 779 T C -0.645 174.097 174.700 0.071 0.000 0.982 779 T CA -0.638 61.511 62.100 0.083 0.000 0.978 779 T CB 0.947 69.852 68.868 0.061 0.000 0.930 779 T HN 0.485 nan 8.240 nan 0.000 0.447 780 L N 3.850 125.100 121.223 0.045 0.000 2.346 780 L HA 0.662 4.952 4.340 -0.082 0.000 0.274 780 L C -0.067 176.822 176.870 0.030 0.000 1.007 780 L CA -1.054 53.819 54.840 0.055 0.000 0.818 780 L CB 2.156 44.266 42.059 0.086 0.000 1.284 780 L HN 0.554 nan 8.230 nan 0.000 0.424 781 M N 2.625 122.260 119.600 0.058 0.000 2.204 781 M HA 0.452 4.883 4.480 -0.082 0.000 0.293 781 M C -1.114 175.256 176.300 0.116 0.000 0.994 781 M CA -0.417 54.919 55.300 0.060 0.000 0.925 781 M CB 2.554 35.169 32.600 0.025 0.000 1.577 781 M HN 0.555 nan 8.290 nan 0.000 0.439 782 E N 1.292 121.614 120.200 0.203 0.000 2.320 782 E HA 0.765 5.065 4.350 -0.082 0.000 0.264 782 E C -0.786 175.896 176.600 0.136 0.000 0.923 782 E CA -0.988 55.510 56.400 0.164 0.000 0.796 782 E CB 2.345 32.146 29.700 0.169 0.000 1.262 782 E HN 0.738 nan 8.360 nan 0.000 0.428 783 A N 1.196 124.062 122.820 0.077 0.000 2.388 783 A HA 0.490 4.760 4.320 -0.082 0.000 0.257 783 A C -0.139 177.477 177.584 0.054 0.000 1.095 783 A CA 0.025 52.096 52.037 0.057 0.000 0.791 783 A CB 0.867 19.886 19.000 0.032 0.000 1.029 783 A HN 0.364 nan 8.150 nan 0.000 0.489 784 S N 0.551 116.285 115.700 0.057 0.000 2.671 784 S HA 0.829 5.250 4.470 -0.082 0.000 0.277 784 S C -0.182 174.438 174.600 0.032 0.000 1.165 784 S CA 0.712 58.937 58.200 0.042 0.000 0.822 784 S CB 1.144 64.394 63.200 0.084 0.000 1.150 784 S HN 2.823 nan 8.310 nan 0.000 0.479 785 G N 2.230 111.041 108.800 0.019 0.000 2.663 785 G HA2 -0.065 3.846 3.960 -0.082 0.000 0.686 785 G HA3 -0.065 3.846 3.960 -0.082 0.000 0.686 785 G C -2.459 172.445 174.900 0.008 0.000 1.288 785 G CA -0.247 44.863 45.100 0.016 0.000 0.836 785 G HN 0.608 nan 8.290 nan 0.000 0.584 786 P HA 0.019 nan 4.420 nan 0.000 0.218 786 P C 1.527 178.829 177.300 0.004 0.000 1.146 786 P CA 2.350 65.453 63.100 0.004 0.000 0.813 786 P CB 0.112 31.814 31.700 0.005 0.000 0.778 787 T N -3.459 111.099 114.554 0.007 0.000 3.040 787 T HA 0.166 4.467 4.350 -0.082 0.000 0.266 787 T C 0.241 174.946 174.700 0.009 0.000 1.005 787 T CA -0.379 61.725 62.100 0.007 0.000 0.906 787 T CB -0.657 68.216 68.868 0.008 0.000 1.082 787 T HN 0.142 nan 8.240 nan 0.000 0.531 788 N N 0.998 119.705 118.700 0.011 0.000 2.754 788 N HA -0.184 4.507 4.740 -0.082 0.000 0.248 788 N C 0.307 175.828 175.510 0.019 0.000 1.093 788 N CA 0.382 53.441 53.050 0.015 0.000 0.699 788 N CB -0.445 38.048 38.487 0.010 0.000 1.016 788 N HN 0.348 nan 8.380 nan 0.000 0.552 789 E N 0.098 120.310 120.200 0.020 0.000 2.473 789 E HA 0.092 4.393 4.350 -0.082 0.000 0.204 789 E C -0.466 176.150 176.600 0.025 0.000 0.994 789 E CA 0.106 56.517 56.400 0.019 0.000 0.945 789 E CB 0.470 30.179 29.700 0.015 0.000 0.990 789 E HN 0.296 nan 8.360 nan 0.000 0.493 790 D N 0.362 120.782 120.400 0.032 0.000 2.264 790 D HA 0.130 4.721 4.640 -0.082 0.000 0.249 790 D C -0.483 175.852 176.300 0.058 0.000 1.070 790 D CA -0.413 53.613 54.000 0.042 0.000 0.912 790 D CB 1.508 42.337 40.800 0.048 0.000 1.193 790 D HN -0.007 nan 8.370 nan 0.000 0.427 791 L N 3.044 124.301 121.223 0.056 0.000 2.257 791 L HA 0.209 4.500 4.340 -0.082 0.000 0.290 791 L C -1.205 175.718 176.870 0.089 0.000 1.044 791 L CA -0.650 54.227 54.840 0.061 0.000 0.810 791 L CB 0.410 42.485 42.059 0.026 0.000 1.193 791 L HN 0.237 nan 8.230 nan 0.000 0.425 792 Y N 6.363 126.669 120.300 0.010 0.000 2.327 792 Y HA 0.593 5.099 4.550 -0.074 0.000 0.336 792 Y C -0.808 175.100 175.900 0.013 0.000 1.035 792 Y CA -0.624 57.483 58.100 0.011 0.000 1.165 792 Y CB 0.933 39.398 38.460 0.008 0.000 1.181 792 Y HN 0.632 nan 8.280 nan 0.000 0.494 793 I N 6.361 126.470 120.570 -0.767 0.000 2.582 793 I HA 0.567 4.688 4.170 -0.082 0.000 0.292 793 I C -1.306 174.406 176.117 -0.674 0.000 1.066 793 I CA -0.334 60.638 61.300 -0.547 0.000 1.053 793 I CB 1.568 39.428 38.000 -0.233 0.000 1.241 793 I HN 0.778 nan 8.210 nan 0.000 0.421 794 S N 5.803 121.264 115.700 -0.399 0.000 2.599 794 S HA 0.729 5.150 4.470 -0.082 0.000 0.287 794 S C -1.298 173.259 174.600 -0.072 0.000 1.105 794 S CA -0.632 57.439 58.200 -0.214 0.000 0.899 794 S CB 1.873 65.023 63.200 -0.083 0.000 1.100 794 S HN 0.691 nan 8.310 nan 0.000 0.482 795 C N 2.164 121.445 119.300 -0.031 0.000 2.505 795 C HA 0.718 5.129 4.460 -0.082 0.000 0.342 795 C C -0.398 174.605 174.990 0.021 0.000 1.121 795 C CA -0.417 58.607 59.018 0.010 0.000 1.306 795 C CB 0.880 28.623 27.740 0.005 0.000 1.897 795 C HN 0.976 nan 8.230 nan 0.000 0.446 796 T N 4.933 119.513 114.554 0.043 0.000 2.758 796 T HA 0.560 4.861 4.350 -0.082 0.000 0.285 796 T C -0.320 174.406 174.700 0.043 0.000 0.981 796 T CA -0.269 61.840 62.100 0.015 0.000 0.965 796 T CB 0.801 69.654 68.868 -0.026 0.000 0.927 796 T HN 0.562 nan 8.240 nan 0.000 0.448 797 M N 4.649 124.261 119.600 0.021 0.000 2.018 797 M HA 0.285 4.716 4.480 -0.082 0.000 0.311 797 M C -2.082 174.218 176.300 0.000 0.000 0.928 797 M CA -2.238 53.093 55.300 0.053 0.000 0.911 797 M CB 2.413 35.044 32.600 0.051 0.000 1.447 797 M HN 0.256 nan 8.290 nan 0.000 0.407 798 P HA -0.020 nan 4.420 nan 0.000 0.225 798 P C 0.086 177.373 177.300 -0.022 0.000 1.156 798 P CA 0.737 63.782 63.100 -0.092 0.000 0.787 798 P CB 0.291 31.844 31.700 -0.245 0.000 0.802 799 S N -1.076 114.648 115.700 0.040 0.000 2.300 799 S HA 0.384 4.805 4.470 -0.082 0.000 0.172 799 S C -0.207 174.431 174.600 0.064 0.000 1.484 799 S CA -0.621 57.608 58.200 0.049 0.000 1.265 799 S CB -1.078 62.165 63.200 0.071 0.000 1.313 799 S HN -0.086 nan 8.310 nan 0.000 0.387 800 I N 2.254 122.861 120.570 0.062 0.000 2.308 800 I HA 0.194 4.315 4.170 -0.082 0.000 0.293 800 I C 0.073 176.257 176.117 0.112 0.000 1.078 800 I CA -0.137 61.224 61.300 0.101 0.000 1.292 800 I CB 0.455 38.509 38.000 0.089 0.000 1.423 800 I HN 0.413 nan 8.210 nan 0.000 0.493 801 E N 7.178 127.473 120.200 0.158 0.000 2.052 801 E HA 0.544 4.845 4.350 -0.082 0.000 0.283 801 E C -0.637 176.028 176.600 0.108 0.000 1.071 801 E CA -0.014 56.459 56.400 0.122 0.000 0.851 801 E CB 1.444 31.218 29.700 0.123 0.000 1.066 801 E HN 0.478 nan 8.360 nan 0.000 0.396 802 I N 1.578 122.149 120.570 0.002 0.000 3.102 802 I HA 0.718 4.838 4.170 -0.082 0.000 0.310 802 I C -0.806 175.247 176.117 -0.107 0.000 1.246 802 I CA -0.569 60.657 61.300 -0.123 0.000 0.979 802 I CB 2.171 40.099 38.000 -0.120 0.000 1.267 802 I HN 0.561 nan 8.210 nan 0.000 0.451 803 G N 1.263 109.973 108.800 -0.149 0.000 2.698 803 G HA2 0.451 4.362 3.960 -0.082 0.000 0.293 803 G HA3 0.451 4.362 3.960 -0.082 0.000 0.293 803 G C -0.800 174.026 174.900 -0.123 0.000 1.437 803 G CA -0.184 44.846 45.100 -0.116 0.000 0.852 803 G HN 0.433 nan 8.290 nan 0.000 0.499 804 T N 0.031 114.522 114.554 -0.105 0.000 3.145 804 T HA 0.442 4.743 4.350 -0.082 0.000 0.281 804 T C -0.229 174.422 174.700 -0.083 0.000 1.003 804 T CA 0.180 62.225 62.100 -0.091 0.000 0.901 804 T CB 0.269 69.090 68.868 -0.078 0.000 1.112 804 T HN 0.425 nan 8.240 nan 0.000 0.535 805 V N 0.395 120.255 119.914 -0.089 0.000 3.012 805 V HA 0.791 4.862 4.120 -0.082 0.000 0.307 805 V C 0.399 176.451 176.094 -0.069 0.000 1.166 805 V CA -0.364 61.888 62.300 -0.080 0.000 0.974 805 V CB 1.512 33.272 31.823 -0.104 0.000 1.040 805 V HN 0.538 nan 8.190 nan 0.000 0.428 806 G N 2.190 110.959 108.800 -0.051 0.000 2.828 806 G HA2 0.402 4.313 3.960 -0.082 0.000 0.463 806 G HA3 0.402 4.313 3.960 -0.082 0.000 0.463 806 G C 0.668 175.547 174.900 -0.034 0.000 1.394 806 G CA 0.060 45.138 45.100 -0.038 0.000 0.862 806 G HN 2.564 nan 8.290 nan 0.000 0.540 807 G N -0.922 107.865 108.800 -0.022 0.000 2.566 807 G HA2 0.187 4.097 3.960 -0.082 0.000 0.280 807 G HA3 0.187 4.097 3.960 -0.082 0.000 0.280 807 G C 1.879 176.772 174.900 -0.012 0.000 1.225 807 G CA 1.907 46.998 45.100 -0.016 0.000 0.966 807 G HN 2.523 nan 8.290 nan 0.000 0.560 808 G N -1.356 107.437 108.800 -0.012 0.000 2.679 808 G HA2 0.204 4.114 3.960 -0.082 0.000 0.212 808 G HA3 0.204 4.114 3.960 -0.082 0.000 0.212 808 G C 1.577 176.467 174.900 -0.017 0.000 1.137 808 G CA 1.964 47.062 45.100 -0.003 0.000 0.787 808 G HN 1.025 nan 8.290 nan 0.000 0.534 809 T N 1.186 115.719 114.554 -0.034 0.000 3.051 809 T HA -0.056 4.245 4.350 -0.082 0.000 0.269 809 T C 2.052 176.732 174.700 -0.033 0.000 1.127 809 T CA 0.652 62.726 62.100 -0.042 0.000 1.107 809 T CB -0.138 68.695 68.868 -0.057 0.000 0.898 809 T HN 0.297 nan 8.240 nan 0.000 0.517 810 N N 0.810 119.495 118.700 -0.025 0.000 2.422 810 N HA 0.129 4.819 4.740 -0.082 0.000 0.181 810 N C 0.359 175.852 175.510 -0.028 0.000 1.080 810 N CA 0.165 53.200 53.050 -0.024 0.000 0.893 810 N CB 0.193 38.669 38.487 -0.018 0.000 0.973 810 N HN 0.405 nan 8.380 nan 0.000 0.456 811 L N 1.199 122.409 121.223 -0.022 0.000 2.417 811 L HA 0.190 4.481 4.340 -0.082 0.000 0.268 811 L C 1.862 178.707 176.870 -0.041 0.000 1.158 811 L CA -0.338 54.483 54.840 -0.031 0.000 0.819 811 L CB 1.136 43.203 42.059 0.014 0.000 1.112 811 L HN -0.092 nan 8.230 nan 0.000 0.458 812 L N 2.146 123.326 121.223 -0.072 0.000 2.056 812 L HA -0.089 4.202 4.340 -0.082 0.000 0.207 812 L C -0.391 176.454 176.870 -0.043 0.000 1.078 812 L CA 1.303 56.104 54.840 -0.064 0.000 0.749 812 L CB -1.399 40.605 42.059 -0.092 0.000 0.901 812 L HN 0.579 nan 8.230 nan 0.000 0.433 813 P HA -0.151 nan 4.420 nan 0.000 0.216 813 P C 1.450 178.747 177.300 -0.005 0.000 1.153 813 P CA 0.990 64.083 63.100 -0.012 0.000 0.848 813 P CB -0.030 31.678 31.700 0.014 0.000 0.787 814 Q N -0.057 119.743 119.800 -0.000 0.000 2.124 814 Q HA -0.184 4.107 4.340 -0.082 0.000 0.202 814 Q C 2.129 178.120 176.000 -0.015 0.000 0.977 814 Q CA 1.418 57.218 55.803 -0.005 0.000 0.850 814 Q CB -1.201 27.534 28.738 -0.005 0.000 0.901 814 Q HN 0.453 nan 8.270 nan 0.000 0.429 815 Q N 0.408 120.196 119.800 -0.019 0.000 2.234 815 Q HA -0.086 4.204 4.340 -0.082 0.000 0.206 815 Q C 2.063 178.054 176.000 -0.015 0.000 0.980 815 Q CA 1.266 57.056 55.803 -0.022 0.000 0.869 815 Q CB -0.155 28.567 28.738 -0.026 0.000 0.912 815 Q HN 0.473 nan 8.270 nan 0.000 0.436 816 A N 0.045 122.856 122.820 -0.014 0.000 1.877 816 A HA -0.212 4.059 4.320 -0.082 0.000 0.216 816 A C 2.247 179.831 177.584 -0.000 0.000 1.186 816 A CA 1.430 53.462 52.037 -0.008 0.000 0.620 816 A CB -0.893 18.101 19.000 -0.009 0.000 0.822 816 A HN 0.525 nan 8.150 nan 0.000 0.443 817 C N -0.697 118.603 119.300 -0.000 0.000 2.432 817 C HA 0.054 4.465 4.460 -0.082 0.000 0.282 817 C C 2.569 177.562 174.990 0.005 0.000 1.388 817 C CA 0.684 59.706 59.018 0.006 0.000 1.777 817 C CB -1.494 26.248 27.740 0.004 0.000 1.882 817 C HN 0.592 nan 8.230 nan 0.000 0.520 818 L N -0.049 121.171 121.223 -0.005 0.000 2.072 818 L HA -0.155 4.136 4.340 -0.082 0.000 0.205 818 L C 2.763 179.639 176.870 0.010 0.000 1.079 818 L CA 1.396 56.231 54.840 -0.008 0.000 0.752 818 L CB -0.706 41.339 42.059 -0.023 0.000 0.906 818 L HN 0.376 nan 8.230 nan 0.000 0.436 819 Q N -0.492 119.314 119.800 0.009 0.000 2.084 819 Q HA -0.258 4.033 4.340 -0.082 0.000 0.202 819 Q C 2.281 178.299 176.000 0.031 0.000 0.978 819 Q CA 1.615 57.428 55.803 0.016 0.000 0.844 819 Q CB -0.116 28.626 28.738 0.007 0.000 0.898 819 Q HN 0.414 nan 8.270 nan 0.000 0.426 820 M N 0.069 119.686 119.600 0.030 0.000 2.192 820 M HA -0.210 4.220 4.480 -0.082 0.000 0.259 820 M C 1.004 177.352 176.300 0.079 0.000 1.071 820 M CA 1.450 56.775 55.300 0.042 0.000 1.082 820 M CB 0.167 32.789 32.600 0.036 0.000 1.373 820 M HN 0.207 nan 8.290 nan 0.000 0.408 821 L N -0.970 120.309 121.223 0.094 0.000 2.640 821 L HA 0.288 4.579 4.340 -0.082 0.000 0.230 821 L C 1.005 177.986 176.870 0.186 0.000 1.123 821 L CA 0.101 55.050 54.840 0.182 0.000 0.900 821 L CB -0.114 42.008 42.059 0.106 0.000 1.146 821 L HN 0.528 nan 8.230 nan 0.000 0.484 822 G N 0.874 109.735 108.800 0.102 0.000 2.338 822 G HA2 -0.219 3.692 3.960 -0.082 0.000 0.296 822 G HA3 -0.219 3.692 3.960 -0.082 0.000 0.296 822 G C 0.394 175.338 174.900 0.073 0.000 1.040 822 G CA 0.504 45.652 45.100 0.079 0.000 1.004 822 G HN 0.197 nan 8.290 nan 0.000 0.509 823 V N -0.639 119.300 119.914 0.041 0.000 3.431 823 V HA 0.224 4.294 4.120 -0.082 0.000 0.255 823 V C 1.458 177.548 176.094 -0.008 0.000 1.403 823 V CA 0.637 62.945 62.300 0.014 0.000 1.101 823 V CB 0.354 32.171 31.823 -0.010 0.000 0.891 823 V HN 0.594 nan 8.190 nan 0.000 0.446 824 Q N 1.607 121.402 119.800 -0.008 0.000 2.748 824 Q HA 0.080 4.371 4.340 -0.082 0.000 0.385 824 Q C 0.904 176.891 176.000 -0.022 0.000 1.156 824 Q CA 2.026 57.818 55.803 -0.018 0.000 1.143 824 Q CB -0.122 28.609 28.738 -0.011 0.000 1.138 824 Q HN 0.795 nan 8.270 nan 0.000 0.445 825 G N 2.028 110.809 108.800 -0.032 0.000 2.749 825 G HA2 -0.136 3.775 3.960 -0.082 0.000 0.242 825 G HA3 -0.136 3.775 3.960 -0.082 0.000 0.242 825 G C -0.461 174.413 174.900 -0.043 0.000 1.364 825 G CA 0.000 45.079 45.100 -0.035 0.000 0.888 825 G HN 1.172 nan 8.290 nan 0.000 0.566 826 A N -1.242 121.552 122.820 -0.044 0.000 2.371 826 A HA 0.527 4.797 4.320 -0.082 0.000 0.257 826 A C 0.876 178.447 177.584 -0.022 0.000 1.089 826 A CA 0.690 52.693 52.037 -0.056 0.000 0.794 826 A CB 0.832 19.795 19.000 -0.062 0.000 1.029 826 A HN 2.334 nan 8.150 nan 0.000 0.488 827 C N 3.966 123.255 119.300 -0.018 0.000 2.192 827 C HA 0.325 4.736 4.460 -0.082 0.000 0.337 827 C C 1.542 176.552 174.990 0.033 0.000 1.103 827 C CA -0.659 58.364 59.018 0.008 0.000 1.581 827 C CB -1.748 25.997 27.740 0.009 0.000 2.070 827 C HN 1.000 nan 8.230 nan 0.000 0.485 828 K N 2.304 122.727 120.400 0.038 0.000 2.000 828 K HA -0.162 4.109 4.320 -0.082 0.000 0.218 828 K C 1.529 178.165 176.600 0.060 0.000 1.053 828 K CA 2.393 58.713 56.287 0.055 0.000 0.946 828 K CB -0.007 32.518 32.500 0.042 0.000 0.723 828 K HN 0.748 nan 8.250 nan 0.000 0.446 829 D N 0.520 120.947 120.400 0.044 0.000 2.088 829 D HA -0.146 4.445 4.640 -0.082 0.000 0.191 829 D C 0.882 177.212 176.300 0.050 0.000 0.992 829 D CA 1.203 55.228 54.000 0.042 0.000 0.831 829 D CB -0.373 40.446 40.800 0.032 0.000 0.973 829 D HN 0.097 nan 8.370 nan 0.000 0.447 830 N N 0.726 119.455 118.700 0.048 0.000 2.706 830 N HA 0.214 4.904 4.740 -0.082 0.000 0.240 830 N C -2.874 172.672 175.510 0.060 0.000 1.039 830 N CA -1.939 51.143 53.050 0.053 0.000 0.888 830 N CB 1.279 39.790 38.487 0.040 0.000 1.128 830 N HN -0.255 nan 8.380 nan 0.000 0.512 831 P HA 0.140 nan 4.420 nan 0.000 0.261 831 P C 0.771 178.104 177.300 0.054 0.000 1.183 831 P CA 0.783 63.947 63.100 0.106 0.000 0.761 831 P CB 0.661 32.534 31.700 0.287 0.000 0.785 832 G N 2.906 111.699 108.800 -0.013 0.000 2.258 832 G HA2 -0.295 3.616 3.960 -0.082 0.000 0.233 832 G HA3 -0.295 3.616 3.960 -0.082 0.000 0.233 832 G C 1.273 176.165 174.900 -0.013 0.000 1.006 832 G CA 0.460 45.547 45.100 -0.021 0.000 0.620 832 G HN 0.501 nan 8.290 nan 0.000 0.511 833 E N 1.475 121.676 120.200 0.002 0.000 2.070 833 E HA -0.115 4.186 4.350 -0.082 0.000 0.197 833 E C 2.303 178.901 176.600 -0.005 0.000 1.004 833 E CA 2.151 58.555 56.400 0.006 0.000 0.805 833 E CB -0.345 29.367 29.700 0.019 0.000 0.744 833 E HN 0.552 nan 8.360 nan 0.000 0.451 834 N N 0.154 118.845 118.700 -0.015 0.000 2.084 834 N HA -0.123 4.567 4.740 -0.082 0.000 0.190 834 N C 1.631 177.116 175.510 -0.042 0.000 1.030 834 N CA 1.607 54.644 53.050 -0.023 0.000 0.849 834 N CB -0.772 37.698 38.487 -0.029 0.000 1.012 834 N HN 0.287 nan 8.380 nan 0.000 0.423 835 A N 1.647 124.435 122.820 -0.052 0.000 1.865 835 A HA -0.145 4.125 4.320 -0.082 0.000 0.217 835 A C 2.288 179.843 177.584 -0.049 0.000 1.191 835 A CA 1.417 53.418 52.037 -0.061 0.000 0.623 835 A CB -0.559 18.403 19.000 -0.063 0.000 0.826 835 A HN 0.226 nan 8.150 nan 0.000 0.444 836 R N -1.293 119.187 120.500 -0.033 0.000 2.091 836 R HA -0.195 4.096 4.340 -0.082 0.000 0.238 836 R C 2.557 178.834 176.300 -0.038 0.000 1.136 836 R CA 1.748 57.832 56.100 -0.026 0.000 0.959 836 R CB -0.282 30.011 30.300 -0.011 0.000 0.856 836 R HN 0.658 nan 8.270 nan 0.000 0.437 837 Q N 0.979 120.757 119.800 -0.037 0.000 2.050 837 Q HA -0.166 4.125 4.340 -0.082 0.000 0.202 837 Q C 1.884 177.809 176.000 -0.125 0.000 0.980 837 Q CA 1.454 57.224 55.803 -0.057 0.000 0.840 837 Q CB -0.373 28.357 28.738 -0.014 0.000 0.898 837 Q HN 0.238 nan 8.270 nan 0.000 0.424 838 L N 0.162 121.320 121.223 -0.108 0.000 2.083 838 L HA -0.020 4.271 4.340 -0.082 0.000 0.209 838 L C 2.065 178.870 176.870 -0.108 0.000 1.083 838 L CA 2.184 56.946 54.840 -0.130 0.000 0.752 838 L CB -1.177 40.819 42.059 -0.106 0.000 0.899 838 L HN 0.269 nan 8.230 nan 0.000 0.433 839 A N -0.539 122.238 122.820 -0.073 0.000 1.902 839 A HA -0.228 4.043 4.320 -0.082 0.000 0.217 839 A C 2.472 180.025 177.584 -0.052 0.000 1.181 839 A CA 1.795 53.810 52.037 -0.036 0.000 0.623 839 A CB -0.548 18.439 19.000 -0.021 0.000 0.818 839 A HN 0.477 nan 8.150 nan 0.000 0.443 840 R N -0.754 119.698 120.500 -0.080 0.000 2.096 840 R HA -0.033 4.258 4.340 -0.082 0.000 0.235 840 R C 1.953 178.169 176.300 -0.140 0.000 1.127 840 R CA 1.487 57.533 56.100 -0.089 0.000 0.968 840 R CB -0.413 29.839 30.300 -0.081 0.000 0.861 840 R HN 0.610 nan 8.270 nan 0.000 0.440 841 I N -0.102 120.328 120.570 -0.233 0.000 2.252 841 I HA -0.239 3.882 4.170 -0.082 0.000 0.245 841 I C 2.163 178.192 176.117 -0.147 0.000 1.102 841 I CA 0.943 62.060 61.300 -0.306 0.000 1.385 841 I CB -0.173 37.545 38.000 -0.469 0.000 1.064 841 I HN -0.035 nan 8.210 nan 0.000 0.414 842 V N 0.062 119.925 119.914 -0.085 0.000 2.332 842 V HA -0.362 3.709 4.120 -0.082 0.000 0.248 842 V C 2.579 178.661 176.094 -0.021 0.000 1.055 842 V CA 2.017 64.308 62.300 -0.015 0.000 1.038 842 V CB -0.572 31.291 31.823 0.066 0.000 0.651 842 V HN 0.645 nan 8.190 nan 0.000 0.450 843 C N 0.665 119.949 119.300 -0.026 0.000 2.446 843 C HA -0.018 4.393 4.460 -0.082 0.000 0.277 843 C C 2.957 177.931 174.990 -0.027 0.000 1.275 843 C CA 0.807 59.814 59.018 -0.019 0.000 1.727 843 C CB -1.510 26.221 27.740 -0.016 0.000 2.010 843 C HN 0.645 nan 8.230 nan 0.000 0.486 844 G N -0.183 108.592 108.800 -0.042 0.000 2.433 844 G HA2 -0.197 3.714 3.960 -0.082 0.000 0.216 844 G HA3 -0.197 3.714 3.960 -0.082 0.000 0.216 844 G C 1.750 176.638 174.900 -0.021 0.000 1.186 844 G CA 1.668 46.750 45.100 -0.031 0.000 0.779 844 G HN 0.531 nan 8.290 nan 0.000 0.543 845 T N 0.876 115.412 114.554 -0.031 0.000 2.833 845 T HA -0.098 4.203 4.350 -0.082 0.000 0.269 845 T C 2.467 177.152 174.700 -0.025 0.000 1.054 845 T CA 1.103 63.191 62.100 -0.020 0.000 1.135 845 T CB -0.200 68.653 68.868 -0.025 0.000 0.869 845 T HN 0.061 nan 8.240 nan 0.000 0.466 846 V N 1.477 121.372 119.914 -0.032 0.000 2.358 846 V HA -0.162 3.909 4.120 -0.082 0.000 0.246 846 V C 2.422 178.511 176.094 -0.009 0.000 1.047 846 V CA 1.736 64.014 62.300 -0.038 0.000 1.035 846 V CB -0.564 31.240 31.823 -0.031 0.000 0.658 846 V HN 0.484 nan 8.190 nan 0.000 0.452 847 M N -0.134 119.462 119.600 -0.006 0.000 2.117 847 M HA -0.170 4.261 4.480 -0.082 0.000 0.262 847 M C 2.168 178.474 176.300 0.009 0.000 1.065 847 M CA 2.152 57.449 55.300 -0.004 0.000 1.114 847 M CB -0.292 32.294 32.600 -0.022 0.000 1.361 847 M HN 0.350 nan 8.290 nan 0.000 0.408 848 A N 0.219 123.045 122.820 0.010 0.000 1.851 848 A HA -0.121 4.150 4.320 -0.082 0.000 0.216 848 A C 2.300 179.913 177.584 0.048 0.000 1.195 848 A CA 2.054 54.105 52.037 0.023 0.000 0.622 848 A CB -1.852 17.161 19.000 0.021 0.000 0.831 848 A HN 0.627 nan 8.150 nan 0.000 0.444 849 G N -0.785 108.046 108.800 0.053 0.000 2.442 849 G HA2 -0.207 3.704 3.960 -0.082 0.000 0.219 849 G HA3 -0.207 3.704 3.960 -0.082 0.000 0.219 849 G C 1.412 176.476 174.900 0.273 0.000 1.141 849 G CA 1.063 46.248 45.100 0.141 0.000 0.763 849 G HN 0.497 nan 8.290 nan 0.000 0.554 850 E N 0.034 120.332 120.200 0.163 0.000 2.051 850 E HA -0.093 4.208 4.350 -0.082 0.000 0.192 850 E C 2.555 179.193 176.600 0.064 0.000 0.991 850 E CA 0.484 56.965 56.400 0.135 0.000 0.799 850 E CB -0.497 29.250 29.700 0.077 0.000 0.748 850 E HN 0.295 nan 8.360 nan 0.000 0.449 851 L N 1.186 122.434 121.223 0.042 0.000 1.971 851 L HA -0.210 4.081 4.340 -0.082 0.000 0.215 851 L C 2.582 179.463 176.870 0.019 0.000 1.072 851 L CA 1.994 56.845 54.840 0.018 0.000 0.758 851 L CB -1.338 40.728 42.059 0.012 0.000 0.889 851 L HN 0.057 nan 8.230 nan 0.000 0.433 852 S N -1.274 114.449 115.700 0.039 0.000 2.356 852 S HA -0.182 4.239 4.470 -0.082 0.000 0.223 852 S C 1.984 176.586 174.600 0.003 0.000 1.032 852 S CA 1.586 59.807 58.200 0.034 0.000 1.005 852 S CB -0.493 62.742 63.200 0.058 0.000 0.867 852 S HN 0.366 nan 8.310 nan 0.000 0.449 853 L N 1.526 122.733 121.223 -0.026 0.000 2.056 853 L HA 0.060 4.351 4.340 -0.082 0.000 0.207 853 L C 2.235 179.034 176.870 -0.119 0.000 1.078 853 L CA 1.875 56.623 54.840 -0.152 0.000 0.749 853 L CB -0.845 40.912 42.059 -0.502 0.000 0.901 853 L HN 0.281 nan 8.230 nan 0.000 0.433 854 M N -0.209 119.342 119.600 -0.081 0.000 2.080 854 M HA -0.187 4.243 4.480 -0.082 0.000 0.260 854 M C 2.424 178.688 176.300 -0.060 0.000 1.068 854 M CA 1.913 57.176 55.300 -0.062 0.000 1.109 854 M CB -1.798 30.783 32.600 -0.032 0.000 1.342 854 M HN 0.463 nan 8.290 nan 0.000 0.405 855 A N 0.302 123.094 122.820 -0.047 0.000 1.851 855 A HA -0.100 4.171 4.320 -0.082 0.000 0.216 855 A C 2.456 179.983 177.584 -0.094 0.000 1.195 855 A CA 2.780 54.784 52.037 -0.055 0.000 0.622 855 A CB -1.270 17.716 19.000 -0.023 0.000 0.831 855 A HN 0.495 nan 8.150 nan 0.000 0.444 856 A N -0.511 122.273 122.820 -0.060 0.000 1.927 856 A HA -0.172 4.099 4.320 -0.082 0.000 0.220 856 A C 2.226 179.749 177.584 -0.102 0.000 1.185 856 A CA 1.841 53.848 52.037 -0.050 0.000 0.639 856 A CB -0.735 18.274 19.000 0.015 0.000 0.820 856 A HN 0.512 nan 8.150 nan 0.000 0.451 857 L N -1.150 120.020 121.223 -0.089 0.000 2.056 857 L HA -0.182 4.108 4.340 -0.082 0.000 0.207 857 L C 3.124 179.936 176.870 -0.096 0.000 1.078 857 L CA 1.013 55.803 54.840 -0.082 0.000 0.749 857 L CB -0.528 41.485 42.059 -0.077 0.000 0.901 857 L HN 0.461 nan 8.230 nan 0.000 0.433 858 A N 0.020 122.776 122.820 -0.106 0.000 1.877 858 A HA -0.166 4.105 4.320 -0.082 0.000 0.216 858 A C 2.417 179.909 177.584 -0.154 0.000 1.186 858 A CA 1.730 53.705 52.037 -0.104 0.000 0.620 858 A CB -0.772 18.176 19.000 -0.087 0.000 0.822 858 A HN 0.389 nan 8.150 nan 0.000 0.443 859 A N -1.732 120.924 122.820 -0.274 0.000 2.168 859 A HA 0.367 4.638 4.320 -0.082 0.000 0.215 859 A C 1.806 179.153 177.584 -0.394 0.000 1.152 859 A CA 1.361 53.116 52.037 -0.470 0.000 0.716 859 A CB -1.088 17.303 19.000 -1.014 0.000 0.794 859 A HN 2.050 nan 8.150 nan 0.000 0.465 860 G N -1.325 107.347 108.800 -0.214 0.000 2.212 860 G HA2 -0.268 3.643 3.960 -0.082 0.000 0.255 860 G HA3 -0.268 3.643 3.960 -0.082 0.000 0.255 860 G C 0.131 175.082 174.900 0.085 0.000 1.062 860 G CA 0.558 45.627 45.100 -0.051 0.000 0.815 860 G HN 0.829 nan 8.290 nan 0.000 0.497 861 H N -1.132 117.927 119.070 -0.018 0.000 2.520 861 H HA 0.390 4.896 4.556 -0.083 0.000 0.284 861 H C 2.296 177.612 175.328 -0.020 0.000 1.037 861 H CA -0.419 55.620 56.048 -0.016 0.000 1.168 861 H CB 0.595 30.349 29.762 -0.014 0.000 1.497 861 H HN 0.385 nan 8.280 nan 0.000 0.547 862 L N -0.140 121.131 121.223 0.080 0.000 1.984 862 L HA -0.144 4.147 4.340 -0.082 0.000 0.207 862 L C 1.976 178.861 176.870 0.025 0.000 1.111 862 L CA 0.756 55.617 54.840 0.034 0.000 0.770 862 L CB -0.258 41.800 42.059 -0.001 0.000 0.900 862 L HN 0.126 nan 8.230 nan 0.000 0.441 863 V N 1.086 121.009 119.914 0.015 0.000 2.258 863 V HA -0.468 3.603 4.120 -0.082 0.000 0.252 863 V C 2.443 178.542 176.094 0.008 0.000 1.039 863 V CA 2.831 65.136 62.300 0.008 0.000 1.060 863 V CB -1.312 30.514 31.823 0.005 0.000 0.690 863 V HN 0.698 nan 8.190 nan 0.000 0.482 864 K N 0.812 121.216 120.400 0.007 0.000 2.448 864 K HA -0.169 4.102 4.320 -0.082 0.000 0.200 864 K C 0.552 177.146 176.600 -0.010 0.000 1.045 864 K CA 1.256 57.540 56.287 -0.004 0.000 0.933 864 K CB -0.289 32.203 32.500 -0.013 0.000 0.755 864 K HN 0.637 nan 8.250 nan 0.000 0.481 865 S N 0.000 115.702 115.700 0.003 0.000 2.498 865 S HA 0.000 4.421 4.470 -0.082 0.000 0.327 865 S CA 0.000 58.202 58.200 0.004 0.000 1.107 865 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517