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 3cct_1_B DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.606 176.600 0.010 0.000 1.382 441 E CA 0.000 56.405 56.400 0.008 0.000 0.976 441 E CB 0.000 29.706 29.700 0.010 0.000 0.812 442 P HA -0.017 nan 4.420 nan 0.000 0.256 442 P C -0.441 176.864 177.300 0.009 0.000 1.173 442 P CA 0.675 63.781 63.100 0.010 0.000 0.768 442 P CB 0.337 32.042 31.700 0.008 0.000 0.758 443 R N 4.557 125.063 120.500 0.010 0.000 2.577 443 R HA 0.386 4.728 4.340 0.004 0.000 0.269 443 R C -1.966 174.337 176.300 0.004 0.000 1.084 443 R CA -1.630 54.474 56.100 0.007 0.000 1.163 443 R CB -0.331 29.973 30.300 0.007 0.000 1.100 443 R HN 0.331 nan 8.270 nan 0.000 0.547 444 P HA 0.018 nan 4.420 nan 0.000 0.271 444 P C -0.150 177.144 177.300 -0.011 0.000 1.233 444 P CA -0.213 62.886 63.100 -0.001 0.000 0.789 444 P CB 0.542 32.240 31.700 -0.004 0.000 0.951 445 N N 1.000 119.696 118.700 -0.007 0.000 2.061 445 N HA -0.180 4.563 4.740 0.004 0.000 0.193 445 N C 1.397 176.840 175.510 -0.113 0.000 1.030 445 N CA 1.566 54.594 53.050 -0.037 0.000 0.856 445 N CB -0.445 38.053 38.487 0.019 0.000 1.023 445 N HN 0.575 nan 8.380 nan 0.000 0.424 446 E N 0.773 120.916 120.200 -0.095 0.000 2.085 446 E HA -0.159 4.194 4.350 0.004 0.000 0.194 446 E C 1.806 178.357 176.600 -0.080 0.000 0.994 446 E CA 0.978 57.314 56.400 -0.106 0.000 0.801 446 E CB -0.065 29.596 29.700 -0.064 0.000 0.743 446 E HN 0.498 nan 8.360 nan 0.000 0.453 447 E N -0.042 120.127 120.200 -0.052 0.000 2.072 447 E HA -0.153 4.200 4.350 0.004 0.000 0.191 447 E C 2.182 178.759 176.600 -0.038 0.000 0.985 447 E CA 0.956 57.333 56.400 -0.038 0.000 0.801 447 E CB -0.074 29.613 29.700 -0.021 0.000 0.750 447 E HN 0.279 nan 8.360 nan 0.000 0.452 448 C N 0.757 120.035 119.300 -0.037 0.000 2.422 448 C HA -0.093 4.370 4.460 0.004 0.000 0.279 448 C C 2.561 177.523 174.990 -0.045 0.000 1.305 448 C CA 0.398 59.400 59.018 -0.026 0.000 1.757 448 C CB -0.830 26.900 27.740 -0.016 0.000 1.962 448 C HN 0.410 nan 8.230 nan 0.000 0.499 449 L N 0.854 122.026 121.223 -0.085 0.000 2.056 449 L HA -0.204 4.138 4.340 0.004 0.000 0.207 449 L C 2.863 179.689 176.870 -0.074 0.000 1.078 449 L CA 1.784 56.562 54.840 -0.104 0.000 0.749 449 L CB -0.628 41.319 42.059 -0.188 0.000 0.901 449 L HN 0.486 nan 8.230 nan 0.000 0.433 450 Q N 0.029 119.788 119.800 -0.069 0.000 2.124 450 Q HA -0.192 4.151 4.340 0.004 0.000 0.202 450 Q C 1.955 177.920 176.000 -0.057 0.000 0.977 450 Q CA 1.694 57.462 55.803 -0.058 0.000 0.850 450 Q CB -0.550 28.155 28.738 -0.054 0.000 0.901 450 Q HN 0.432 nan 8.270 nan 0.000 0.429 451 I N 0.476 121.015 120.570 -0.051 0.000 2.226 451 I HA -0.243 3.930 4.170 0.004 0.000 0.245 451 I C 2.312 178.404 176.117 -0.042 0.000 1.100 451 I CA 1.004 62.271 61.300 -0.054 0.000 1.374 451 I CB -0.243 37.746 38.000 -0.018 0.000 1.057 451 I HN 0.257 nan 8.210 nan 0.000 0.413 452 L N 0.314 121.521 121.223 -0.027 0.000 2.046 452 L HA -0.159 4.184 4.340 0.004 0.000 0.208 452 L C 2.401 179.256 176.870 -0.025 0.000 1.077 452 L CA 1.905 56.735 54.840 -0.016 0.000 0.747 452 L CB -0.821 41.227 42.059 -0.018 0.000 0.896 452 L HN 0.341 nan 8.230 nan 0.000 0.432 453 G N -0.905 107.874 108.800 -0.036 0.000 2.650 453 G HA2 -0.190 3.773 3.960 0.004 0.000 0.214 453 G HA3 -0.190 3.773 3.960 0.004 0.000 0.214 453 G C 0.716 175.591 174.900 -0.042 0.000 1.136 453 G CA -0.199 44.880 45.100 -0.035 0.000 0.789 453 G HN 0.260 nan 8.290 nan 0.000 0.536 454 N N 1.149 119.815 118.700 -0.057 0.000 2.420 454 N HA 0.308 5.051 4.740 0.004 0.000 0.262 454 N C 1.267 176.733 175.510 -0.073 0.000 1.144 454 N CA 0.282 53.286 53.050 -0.076 0.000 0.952 454 N CB 1.448 39.867 38.487 -0.113 0.000 1.081 454 N HN 0.008 nan 8.380 nan 0.000 0.480 455 A N 3.507 126.293 122.820 -0.057 0.000 2.119 455 A HA -0.103 4.220 4.320 0.004 0.000 0.216 455 A C 1.374 178.931 177.584 -0.046 0.000 1.152 455 A CA 1.000 53.013 52.037 -0.040 0.000 0.708 455 A CB -0.236 18.748 19.000 -0.027 0.000 0.805 455 A HN 0.862 nan 8.150 nan 0.000 0.460 456 E N -0.927 119.225 120.200 -0.081 0.000 2.463 456 E HA 0.174 4.527 4.350 0.004 0.000 0.193 456 E C 1.002 177.484 176.600 -0.197 0.000 1.041 456 E CA -0.007 56.338 56.400 -0.091 0.000 0.879 456 E CB 0.201 29.852 29.700 -0.083 0.000 0.997 456 E HN 0.496 nan 8.360 nan 0.000 0.478 457 K N 0.348 120.600 120.400 -0.247 0.000 3.233 457 K HA 0.445 4.768 4.320 0.004 0.000 0.241 457 K C 0.721 177.328 176.600 0.011 0.000 1.172 457 K CA 0.217 56.246 56.287 -0.428 0.000 1.272 457 K CB 0.252 32.420 32.500 -0.554 0.000 1.914 457 K HN 0.157 nan 8.250 nan 0.000 0.454 458 G N 0.269 109.076 108.800 0.012 0.000 2.587 458 G HA2 -0.210 3.753 3.960 0.004 0.000 0.212 458 G HA3 -0.210 3.753 3.960 0.004 0.000 0.212 458 G C 0.516 175.488 174.900 0.119 0.000 1.327 458 G CA -0.071 45.069 45.100 0.067 0.000 0.898 458 G HN 0.437 nan 8.290 nan 0.000 0.551 459 A N -0.324 122.549 122.820 0.089 0.000 2.067 459 A HA 0.102 4.425 4.320 0.004 0.000 0.219 459 A C 2.148 179.785 177.584 0.090 0.000 1.158 459 A CA 2.443 54.526 52.037 0.075 0.000 0.661 459 A CB -0.375 18.650 19.000 0.042 0.000 0.801 459 A HN 0.915 nan 8.150 nan 0.000 0.452 460 K N -1.443 119.027 120.400 0.117 0.000 2.280 460 K HA -0.097 4.226 4.320 0.004 0.000 0.202 460 K C 0.308 176.878 176.600 -0.050 0.000 1.047 460 K CA 1.069 57.381 56.287 0.042 0.000 0.942 460 K CB -0.196 32.336 32.500 0.053 0.000 0.739 460 K HN 0.461 nan 8.250 nan 0.000 0.457 461 F N 0.671 120.619 119.950 -0.005 0.000 2.641 461 F HA 0.255 4.784 4.527 0.004 0.000 0.302 461 F C 0.146 175.943 175.800 -0.006 0.000 1.098 461 F CA -0.166 57.831 58.000 -0.005 0.000 1.318 461 F CB 0.401 39.397 39.000 -0.007 0.000 1.035 461 F HN -0.168 nan 8.300 nan 0.000 0.551 462 L N -0.757 120.536 121.223 0.117 0.000 2.333 462 L HA 0.479 4.822 4.340 0.004 0.000 0.269 462 L C 0.528 177.413 176.870 0.025 0.000 1.010 462 L CA -1.089 53.790 54.840 0.065 0.000 0.818 462 L CB 1.762 43.853 42.059 0.054 0.000 1.306 462 L HN -0.066 nan 8.230 nan 0.000 0.430 463 S N -1.079 114.631 115.700 0.017 0.000 2.632 463 S HA 0.148 4.621 4.470 0.004 0.000 0.267 463 S C 0.366 174.970 174.600 0.006 0.000 1.276 463 S CA -0.602 57.601 58.200 0.005 0.000 0.998 463 S CB 1.252 64.454 63.200 0.005 0.000 0.953 463 S HN 0.611 nan 8.310 nan 0.000 0.547 464 D N 1.634 122.035 120.400 0.002 0.000 2.116 464 D HA -0.078 4.565 4.640 0.004 0.000 0.193 464 D C 2.234 178.534 176.300 -0.000 0.000 0.998 464 D CA 2.074 56.074 54.000 0.000 0.000 0.836 464 D CB -0.955 39.844 40.800 -0.002 0.000 0.951 464 D HN 0.724 nan 8.370 nan 0.000 0.449 465 A N 0.695 123.516 122.820 0.001 0.000 1.940 465 A HA -0.243 4.079 4.320 0.004 0.000 0.219 465 A C 2.064 179.651 177.584 0.006 0.000 1.176 465 A CA 1.746 53.783 52.037 0.001 0.000 0.631 465 A CB -0.570 18.431 19.000 0.002 0.000 0.814 465 A HN 0.248 nan 8.150 nan 0.000 0.446 466 E N -0.464 119.741 120.200 0.009 0.000 2.072 466 E HA -0.108 4.244 4.350 0.004 0.000 0.191 466 E C 1.876 178.484 176.600 0.014 0.000 0.985 466 E CA 1.115 57.523 56.400 0.013 0.000 0.801 466 E CB -0.248 29.462 29.700 0.016 0.000 0.750 466 E HN 0.703 nan 8.360 nan 0.000 0.452 467 I N 0.898 121.474 120.570 0.011 0.000 2.179 467 I HA -0.279 3.894 4.170 0.004 0.000 0.242 467 I C 2.297 178.417 176.117 0.005 0.000 1.088 467 I CA 1.082 62.387 61.300 0.008 0.000 1.357 467 I CB -0.177 37.826 38.000 0.005 0.000 1.051 467 I HN 0.110 nan 8.210 nan 0.000 0.409 468 I N 0.161 120.732 120.570 0.001 0.000 2.286 468 I HA -0.324 3.848 4.170 0.004 0.000 0.248 468 I C 2.690 178.809 176.117 0.004 0.000 1.115 468 I CA 1.324 62.622 61.300 -0.004 0.000 1.392 468 I CB -0.371 37.623 38.000 -0.009 0.000 1.065 468 I HN 0.354 nan 8.210 nan 0.000 0.418 469 Q N 0.577 120.384 119.800 0.012 0.000 2.084 469 Q HA -0.235 4.108 4.340 0.004 0.000 0.202 469 Q C 2.296 178.322 176.000 0.043 0.000 0.978 469 Q CA 1.554 57.370 55.803 0.022 0.000 0.844 469 Q CB 0.073 28.825 28.738 0.023 0.000 0.898 469 Q HN 0.330 nan 8.270 nan 0.000 0.426 470 L N -0.142 121.111 121.223 0.051 0.000 2.046 470 L HA -0.159 4.184 4.340 0.004 0.000 0.208 470 L C 2.341 179.251 176.870 0.067 0.000 1.077 470 L CA 1.155 56.051 54.840 0.094 0.000 0.747 470 L CB -1.003 41.094 42.059 0.062 0.000 0.896 470 L HN 0.112 nan 8.230 nan 0.000 0.432 471 V N -0.399 119.526 119.914 0.019 0.000 2.307 471 V HA -0.272 3.851 4.120 0.004 0.000 0.245 471 V C 2.008 178.089 176.094 -0.022 0.000 1.045 471 V CA 1.895 64.188 62.300 -0.011 0.000 1.024 471 V CB -0.709 31.101 31.823 -0.022 0.000 0.651 471 V HN 0.534 nan 8.190 nan 0.000 0.449 472 N N 0.293 118.985 118.700 -0.014 0.000 2.381 472 N HA -0.028 4.714 4.740 0.004 0.000 0.182 472 N C 1.424 176.912 175.510 -0.038 0.000 1.025 472 N CA 0.899 53.936 53.050 -0.022 0.000 0.888 472 N CB -0.165 38.314 38.487 -0.012 0.000 0.965 472 N HN 0.479 nan 8.380 nan 0.000 0.438 473 A N 0.720 123.517 122.820 -0.039 0.000 2.337 473 A HA 0.105 4.427 4.320 0.004 0.000 0.227 473 A C 0.180 177.596 177.584 -0.279 0.000 1.259 473 A CA 0.002 51.978 52.037 -0.102 0.000 0.870 473 A CB 0.193 19.187 19.000 -0.009 0.000 0.927 473 A HN 0.026 nan 8.150 nan 0.000 0.497 474 K N -0.411 119.876 120.400 -0.188 0.000 3.230 474 K HA -0.190 4.133 4.320 0.004 0.000 0.285 474 K C 0.141 176.597 176.600 -0.238 0.000 1.196 474 K CA 1.271 57.442 56.287 -0.193 0.000 0.838 474 K CB -2.537 29.855 32.500 -0.179 0.000 1.262 474 K HN 0.756 nan 8.250 nan 0.000 0.492 475 H N -0.546 118.505 119.070 -0.031 0.000 2.547 475 H HA 0.287 4.846 4.556 0.004 0.000 0.272 475 H C 0.862 176.161 175.328 -0.048 0.000 0.971 475 H CA 0.528 56.557 56.048 -0.032 0.000 1.245 475 H CB 0.631 30.378 29.762 -0.025 0.000 1.440 475 H HN 0.236 nan 8.280 nan 0.000 0.540 476 I N 1.864 122.455 120.570 0.035 0.000 2.533 476 I HA 0.259 4.431 4.170 0.004 0.000 0.290 476 I C -2.440 173.607 176.117 -0.116 0.000 1.056 476 I CA -2.247 59.029 61.300 -0.041 0.000 1.057 476 I CB 2.520 40.499 38.000 -0.035 0.000 1.240 476 I HN -0.241 nan 8.210 nan 0.000 0.423 477 P HA 0.058 nan 4.420 nan 0.000 0.265 477 P C 0.533 177.591 177.300 -0.403 0.000 1.193 477 P CA -0.077 62.787 63.100 -0.393 0.000 0.765 477 P CB 0.941 32.181 31.700 -0.766 0.000 0.823 478 A N 3.283 125.960 122.820 -0.238 0.000 2.131 478 A HA -0.202 4.120 4.320 0.004 0.000 0.220 478 A C 1.485 179.033 177.584 -0.061 0.000 1.158 478 A CA 1.520 53.499 52.037 -0.098 0.000 0.665 478 A CB -1.369 17.633 19.000 0.002 0.000 0.795 478 A HN 0.749 nan 8.150 nan 0.000 0.460 479 Y N -2.457 117.842 120.300 -0.002 0.000 2.503 479 Y HA 0.359 4.912 4.550 0.005 0.000 0.277 479 Y C 1.431 177.333 175.900 0.004 0.000 1.102 479 Y CA 0.347 58.446 58.100 -0.002 0.000 1.261 479 Y CB -0.148 38.312 38.460 -0.001 0.000 1.096 479 Y HN 0.036 nan 8.280 nan 0.000 0.546 480 K N 1.441 121.665 120.400 -0.293 0.000 2.591 480 K HA 0.124 4.446 4.320 0.004 0.000 0.197 480 K C 1.207 177.776 176.600 -0.052 0.000 1.026 480 K CA 0.152 56.375 56.287 -0.105 0.000 1.127 480 K CB -0.177 32.204 32.500 -0.198 0.000 0.871 480 K HN 0.460 nan 8.250 nan 0.000 0.507 481 L N 0.388 121.588 121.223 -0.039 0.000 2.042 481 L HA -0.222 4.121 4.340 0.004 0.000 0.210 481 L C 2.196 179.078 176.870 0.020 0.000 1.076 481 L CA 1.258 56.090 54.840 -0.013 0.000 0.749 481 L CB -0.292 41.760 42.059 -0.011 0.000 0.893 481 L HN 0.174 nan 8.230 nan 0.000 0.432 482 E N -0.154 120.073 120.200 0.045 0.000 2.160 482 E HA -0.199 4.154 4.350 0.004 0.000 0.195 482 E C 2.145 178.791 176.600 0.077 0.000 0.991 482 E CA 1.841 58.285 56.400 0.073 0.000 0.810 482 E CB -0.049 29.701 29.700 0.083 0.000 0.742 482 E HN 0.588 nan 8.360 nan 0.000 0.466 483 T N -1.973 112.616 114.554 0.058 0.000 2.851 483 T HA -0.066 4.287 4.350 0.004 0.000 0.262 483 T C 1.761 176.479 174.700 0.031 0.000 1.043 483 T CA 0.609 62.738 62.100 0.048 0.000 1.140 483 T CB -0.261 68.634 68.868 0.044 0.000 0.872 483 T HN 0.009 nan 8.240 nan 0.000 0.446 484 L N 0.740 121.976 121.223 0.020 0.000 2.072 484 L HA 0.356 4.698 4.340 0.004 0.000 0.205 484 L C 1.119 178.001 176.870 0.021 0.000 1.079 484 L CA 1.005 55.854 54.840 0.014 0.000 0.752 484 L CB -0.559 41.502 42.059 0.002 0.000 0.906 484 L HN 0.351 nan 8.230 nan 0.000 0.436 485 I N -0.204 120.380 120.570 0.024 0.000 2.416 485 I HA 0.001 4.174 4.170 0.004 0.000 0.288 485 I C 1.198 177.326 176.117 0.019 0.000 1.051 485 I CA 0.000 61.315 61.300 0.025 0.000 1.375 485 I CB 1.096 39.111 38.000 0.026 0.000 1.407 485 I HN 0.017 nan 8.210 nan 0.000 0.516 486 E N 3.103 123.309 120.200 0.011 0.000 2.489 486 E HA -0.020 4.333 4.350 0.004 0.000 0.193 486 E C 0.339 176.913 176.600 -0.043 0.000 1.057 486 E CA 0.251 56.645 56.400 -0.011 0.000 0.866 486 E CB 0.283 29.986 29.700 0.005 0.000 0.916 486 E HN 0.611 nan 8.360 nan 0.000 0.500 487 T N -2.402 112.139 114.554 -0.021 0.000 2.876 487 T HA 0.246 4.598 4.350 0.004 0.000 0.289 487 T C 0.461 175.191 174.700 0.050 0.000 1.014 487 T CA -0.544 61.544 62.100 -0.021 0.000 0.986 487 T CB 0.938 69.816 68.868 0.017 0.000 1.021 487 T HN 0.134 nan 8.240 nan 0.000 0.458 488 H N 1.584 120.690 119.070 0.060 0.000 2.326 488 H HA 0.016 4.575 4.556 0.004 0.000 0.301 488 H C 1.998 177.323 175.328 -0.005 0.000 1.081 488 H CA 1.672 57.747 56.048 0.045 0.000 1.334 488 H CB 0.453 30.289 29.762 0.123 0.000 1.385 488 H HN 0.766 nan 8.280 nan 0.000 0.504 489 E N 0.909 121.240 120.200 0.219 0.000 2.150 489 E HA -0.164 4.189 4.350 0.004 0.000 0.193 489 E C 2.327 179.012 176.600 0.142 0.000 0.985 489 E CA 0.358 56.876 56.400 0.196 0.000 0.814 489 E CB 0.172 30.057 29.700 0.308 0.000 0.752 489 E HN 0.293 nan 8.360 nan 0.000 0.466 490 R N -0.201 120.363 120.500 0.106 0.000 2.075 490 R HA -0.082 4.260 4.340 0.004 0.000 0.232 490 R C 2.311 178.623 176.300 0.020 0.000 1.126 490 R CA 1.326 57.465 56.100 0.066 0.000 0.963 490 R CB -0.465 29.864 30.300 0.049 0.000 0.858 490 R HN 0.227 nan 8.270 nan 0.000 0.435 491 G N 0.414 109.226 108.800 0.021 0.000 2.514 491 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 491 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 491 G C 1.397 176.259 174.900 -0.064 0.000 1.198 491 G CA 1.207 46.303 45.100 -0.006 0.000 0.780 491 G HN 0.231 nan 8.290 nan 0.000 0.565 492 V N 0.818 120.661 119.914 -0.118 0.000 2.287 492 V HA -0.215 3.908 4.120 0.004 0.000 0.248 492 V C 3.067 179.019 176.094 -0.236 0.000 1.053 492 V CA 2.407 64.587 62.300 -0.201 0.000 1.027 492 V CB -0.620 31.022 31.823 -0.301 0.000 0.646 492 V HN 0.528 nan 8.190 nan 0.000 0.447 493 S N -0.534 115.056 115.700 -0.183 0.000 2.368 493 S HA -0.152 4.321 4.470 0.004 0.000 0.225 493 S C 1.932 176.429 174.600 -0.172 0.000 1.030 493 S CA 1.769 59.819 58.200 -0.249 0.000 0.999 493 S CB -0.347 62.843 63.200 -0.017 0.000 0.844 493 S HN 0.511 nan 8.310 nan 0.000 0.459 494 I N 0.892 121.405 120.570 -0.095 0.000 2.252 494 I HA -0.097 4.076 4.170 0.004 0.000 0.245 494 I C 2.825 178.893 176.117 -0.082 0.000 1.102 494 I CA 1.229 62.488 61.300 -0.069 0.000 1.385 494 I CB -0.312 37.666 38.000 -0.037 0.000 1.064 494 I HN 0.304 nan 8.210 nan 0.000 0.414 495 R N 1.059 121.505 120.500 -0.090 0.000 2.091 495 R HA -0.197 4.146 4.340 0.004 0.000 0.238 495 R C 2.425 178.662 176.300 -0.104 0.000 1.136 495 R CA 1.602 57.653 56.100 -0.082 0.000 0.959 495 R CB -0.091 30.163 30.300 -0.077 0.000 0.856 495 R HN 0.248 nan 8.270 nan 0.000 0.437 496 R N -0.088 120.313 120.500 -0.164 0.000 2.073 496 R HA -0.139 4.204 4.340 0.004 0.000 0.234 496 R C 2.502 178.725 176.300 -0.129 0.000 1.134 496 R CA 1.991 57.984 56.100 -0.179 0.000 0.952 496 R CB -0.257 29.856 30.300 -0.312 0.000 0.850 496 R HN 0.401 nan 8.270 nan 0.000 0.433 497 Q N 0.425 120.152 119.800 -0.121 0.000 2.124 497 Q HA -0.141 4.202 4.340 0.004 0.000 0.202 497 Q C 2.204 178.170 176.000 -0.057 0.000 0.977 497 Q CA 1.249 57.004 55.803 -0.079 0.000 0.850 497 Q CB -0.108 28.591 28.738 -0.064 0.000 0.901 497 Q HN 0.347 nan 8.270 nan 0.000 0.429 498 L N -0.027 121.163 121.223 -0.054 0.000 2.027 498 L HA -0.199 4.144 4.340 0.004 0.000 0.206 498 L C 2.325 179.173 176.870 -0.036 0.000 1.074 498 L CA 0.522 55.340 54.840 -0.038 0.000 0.745 498 L CB -0.437 41.602 42.059 -0.033 0.000 0.898 498 L HN 0.262 nan 8.230 nan 0.000 0.433 499 L N -0.585 120.611 121.223 -0.044 0.000 2.042 499 L HA -0.211 4.131 4.340 0.004 0.000 0.210 499 L C 2.591 179.440 176.870 -0.036 0.000 1.076 499 L CA 1.832 56.649 54.840 -0.038 0.000 0.749 499 L CB -0.669 41.361 42.059 -0.047 0.000 0.893 499 L HN 0.110 nan 8.230 nan 0.000 0.432 500 S N 0.208 115.880 115.700 -0.046 0.000 2.374 500 S HA -0.246 4.226 4.470 0.004 0.000 0.227 500 S C 1.693 176.275 174.600 -0.029 0.000 1.037 500 S CA 1.883 60.059 58.200 -0.040 0.000 1.024 500 S CB -0.419 62.751 63.200 -0.048 0.000 0.861 500 S HN 0.700 nan 8.310 nan 0.000 0.456 501 K N 1.192 121.576 120.400 -0.027 0.000 2.439 501 K HA 0.049 4.372 4.320 0.004 0.000 0.197 501 K C 1.413 178.003 176.600 -0.016 0.000 1.041 501 K CA 0.874 57.149 56.287 -0.020 0.000 0.970 501 K CB -0.111 32.378 32.500 -0.019 0.000 0.773 501 K HN 0.217 nan 8.250 nan 0.000 0.479 502 K N 0.868 121.258 120.400 -0.017 0.000 2.361 502 K HA 0.156 4.479 4.320 0.004 0.000 0.196 502 K C 0.454 177.047 176.600 -0.011 0.000 1.039 502 K CA 0.048 56.328 56.287 -0.013 0.000 1.001 502 K CB 0.041 32.534 32.500 -0.011 0.000 0.795 502 K HN 0.085 nan 8.250 nan 0.000 0.495 503 L N 1.106 122.321 121.223 -0.014 0.000 2.453 503 L HA 0.033 4.376 4.340 0.004 0.000 0.261 503 L C 1.858 178.723 176.870 -0.009 0.000 1.179 503 L CA -0.307 54.526 54.840 -0.011 0.000 0.813 503 L CB 1.114 43.165 42.059 -0.014 0.000 1.110 503 L HN 0.100 nan 8.230 nan 0.000 0.466 504 S N -0.301 115.396 115.700 -0.006 0.000 2.402 504 S HA -0.076 4.396 4.470 0.004 0.000 0.229 504 S C 0.765 175.362 174.600 -0.004 0.000 1.021 504 S CA 0.744 58.941 58.200 -0.004 0.000 0.974 504 S CB 0.033 63.231 63.200 -0.002 0.000 0.800 504 S HN 0.639 nan 8.310 nan 0.000 0.484 505 E N 1.724 121.921 120.200 -0.004 0.000 2.183 505 E HA 0.372 4.725 4.350 0.004 0.000 0.250 505 E C -2.283 174.311 176.600 -0.010 0.000 0.901 505 E CA -2.588 53.809 56.400 -0.004 0.000 0.741 505 E CB 1.690 31.390 29.700 0.001 0.000 1.182 505 E HN 0.114 nan 8.360 nan 0.000 0.425 506 P HA -0.164 nan 4.420 nan 0.000 0.218 506 P C 0.931 178.214 177.300 -0.027 0.000 1.146 506 P CA 1.190 64.278 63.100 -0.020 0.000 0.820 506 P CB 0.284 31.973 31.700 -0.019 0.000 0.778 507 S N -2.201 113.484 115.700 -0.026 0.000 2.614 507 S HA 0.082 4.555 4.470 0.004 0.000 0.230 507 S C 1.495 176.073 174.600 -0.037 0.000 0.952 507 S CA 0.143 58.319 58.200 -0.040 0.000 0.949 507 S CB -1.032 62.142 63.200 -0.043 0.000 0.786 507 S HN 0.126 nan 8.310 nan 0.000 0.478 508 S N 1.816 117.504 115.700 -0.020 0.000 2.447 508 S HA 0.113 4.585 4.470 0.004 0.000 0.233 508 S C 1.404 176.002 174.600 -0.003 0.000 1.006 508 S CA 0.419 58.619 58.200 -0.001 0.000 0.957 508 S CB -0.705 62.496 63.200 0.003 0.000 0.773 508 S HN 0.599 nan 8.310 nan 0.000 0.507 509 L N 1.008 122.213 121.223 -0.029 0.000 2.592 509 L HA 0.184 4.526 4.340 0.004 0.000 0.227 509 L C 2.628 179.467 176.870 -0.052 0.000 1.127 509 L CA 0.100 54.921 54.840 -0.032 0.000 0.884 509 L CB -0.504 41.523 42.059 -0.053 0.000 1.065 509 L HN 0.349 nan 8.230 nan 0.000 0.457 510 Q N 0.891 120.623 119.800 -0.115 0.000 2.118 510 Q HA -0.260 4.083 4.340 0.004 0.000 0.211 510 Q C 1.235 177.051 176.000 -0.307 0.000 0.998 510 Q CA 2.242 57.884 55.803 -0.267 0.000 0.872 510 Q CB -0.112 28.348 28.738 -0.463 0.000 0.925 510 Q HN 0.601 nan 8.270 nan 0.000 0.414 511 Y N -0.572 119.729 120.300 0.001 0.000 2.485 511 Y HA 0.167 4.719 4.550 0.004 0.000 0.260 511 Y C -0.061 175.818 175.900 -0.035 0.000 1.173 511 Y CA -0.872 57.221 58.100 -0.011 0.000 1.252 511 Y CB 0.706 39.160 38.460 -0.011 0.000 1.123 511 Y HN 0.125 nan 8.280 nan 0.000 0.524 512 L N 4.035 125.298 121.223 0.067 0.000 2.325 512 L HA 0.400 4.743 4.340 0.004 0.000 0.284 512 L C -2.684 174.162 176.870 -0.040 0.000 1.089 512 L CA -2.399 52.434 54.840 -0.011 0.000 0.836 512 L CB 0.105 42.154 42.059 -0.017 0.000 1.184 512 L HN -0.174 nan 8.230 nan 0.000 0.444 513 P HA 0.212 nan 4.420 nan 0.000 0.274 513 P C -1.010 176.099 177.300 -0.318 0.000 1.231 513 P CA 0.149 63.068 63.100 -0.301 0.000 0.790 513 P CB 0.552 31.916 31.700 -0.561 0.000 0.951 514 Y N -0.943 119.282 120.300 -0.124 0.000 2.450 514 Y HA 0.395 4.948 4.550 0.004 0.000 0.279 514 Y C 0.527 176.682 175.900 0.425 0.000 1.106 514 Y CA -0.535 57.678 58.100 0.188 0.000 1.143 514 Y CB -0.066 38.481 38.460 0.145 0.000 1.328 514 Y HN -0.029 nan 8.280 nan 0.000 0.553 515 R N 3.241 123.469 120.500 -0.454 0.000 2.590 515 R HA 0.050 4.392 4.340 0.004 0.000 0.274 515 R C -0.475 175.873 176.300 0.080 0.000 1.061 515 R CA 0.992 56.934 56.100 -0.264 0.000 1.081 515 R CB -0.035 30.018 30.300 -0.412 0.000 0.984 515 R HN 0.402 nan 8.270 nan 0.000 0.448 516 D N 0.240 120.703 120.400 0.105 0.000 2.870 516 D HA -0.255 4.388 4.640 0.004 0.000 0.228 516 D C -0.774 175.553 176.300 0.045 0.000 1.147 516 D CA 1.181 55.222 54.000 0.069 0.000 0.757 516 D CB -1.362 39.458 40.800 0.034 0.000 1.091 516 D HN 0.447 nan 8.370 nan 0.000 0.429 517 Y N 1.179 121.393 120.300 -0.142 0.000 2.387 517 Y HA 0.396 4.948 4.550 0.004 0.000 0.330 517 Y C 0.479 176.087 175.900 -0.486 0.000 1.133 517 Y CA -1.277 56.563 58.100 -0.433 0.000 1.152 517 Y CB 0.986 39.038 38.460 -0.679 0.000 1.215 517 Y HN -0.228 nan 8.280 nan 0.000 0.466 518 N N 4.437 122.393 118.700 -1.240 0.000 2.819 518 N HA -0.026 4.717 4.740 0.004 0.000 0.284 518 N C -0.192 174.921 175.510 -0.662 0.000 1.196 518 N CA 0.476 53.074 53.050 -0.753 0.000 1.114 518 N CB -0.664 37.465 38.487 -0.596 0.000 1.437 518 N HN 0.733 nan 8.380 nan 0.000 0.518 519 Y N 0.005 120.231 120.300 -0.122 0.000 2.574 519 Y HA -0.177 4.375 4.550 0.005 0.000 0.294 519 Y C 2.487 178.348 175.900 -0.065 0.000 1.142 519 Y CA 0.706 58.798 58.100 -0.014 0.000 1.314 519 Y CB 0.061 38.547 38.460 0.043 0.000 0.991 519 Y HN 0.501 nan 8.280 nan 0.000 0.555 520 S N 0.366 116.169 115.700 0.173 0.000 2.368 520 S HA -0.193 4.279 4.470 0.004 0.000 0.225 520 S C 1.613 176.267 174.600 0.090 0.000 1.030 520 S CA 1.217 59.549 58.200 0.220 0.000 0.999 520 S CB -0.764 62.527 63.200 0.153 0.000 0.844 520 S HN 0.561 nan 8.310 nan 0.000 0.459 521 L N 0.781 122.006 121.223 0.005 0.000 2.599 521 L HA 0.191 4.533 4.340 0.004 0.000 0.230 521 L C 1.854 178.739 176.870 0.024 0.000 1.141 521 L CA 0.020 54.859 54.840 -0.002 0.000 0.877 521 L CB -0.090 41.941 42.059 -0.048 0.000 1.009 521 L HN 0.270 nan 8.230 nan 0.000 0.447 522 V N -1.698 118.244 119.914 0.047 0.000 2.806 522 V HA 0.080 4.203 4.120 0.004 0.000 0.239 522 V C 1.054 177.176 176.094 0.047 0.000 1.113 522 V CA 0.117 62.472 62.300 0.092 0.000 1.137 522 V CB 0.081 32.039 31.823 0.224 0.000 0.865 522 V HN 0.181 nan 8.190 nan 0.000 0.482 523 M N 1.439 121.019 119.600 -0.034 0.000 2.284 523 M HA 0.371 4.854 4.480 0.004 0.000 0.351 523 M C 1.178 177.473 176.300 -0.007 0.000 1.443 523 M CA 1.133 56.374 55.300 -0.098 0.000 1.031 523 M CB -0.511 31.844 32.600 -0.409 0.000 1.893 523 M HN 0.452 nan 8.290 nan 0.000 0.456 524 G N 2.676 111.486 108.800 0.016 0.000 2.221 524 G HA2 -0.042 3.921 3.960 0.004 0.000 0.265 524 G HA3 -0.042 3.921 3.960 0.004 0.000 0.265 524 G C 0.402 175.322 174.900 0.034 0.000 1.041 524 G CA 0.475 45.596 45.100 0.034 0.000 0.807 524 G HN 1.240 nan 8.290 nan 0.000 0.502 525 A N -3.036 119.803 122.820 0.032 0.000 1.519 525 A HA 0.424 4.747 4.320 0.004 0.000 0.210 525 A C 1.621 179.225 177.584 0.033 0.000 1.889 525 A CA 1.557 53.613 52.037 0.031 0.000 1.478 525 A CB -0.252 18.767 19.000 0.032 0.000 1.432 525 A HN 0.955 nan 8.150 nan 0.000 0.340 526 C N -0.840 118.485 119.300 0.042 0.000 3.270 526 C HA 0.623 5.086 4.460 0.004 0.000 0.369 526 C C 0.574 175.595 174.990 0.053 0.000 1.326 526 C CA 0.104 59.151 59.018 0.049 0.000 1.846 526 C CB -0.406 27.372 27.740 0.063 0.000 2.534 526 C HN 0.730 nan 8.230 nan 0.000 0.649 527 C N 0.794 120.127 119.300 0.055 0.000 3.307 527 C HA 0.614 5.076 4.460 0.004 0.000 0.333 527 C C -1.955 173.059 174.990 0.039 0.000 1.291 527 C CA -0.240 58.810 59.018 0.053 0.000 1.273 527 C CB 1.076 28.863 27.740 0.078 0.000 1.580 527 C HN 0.533 nan 8.230 nan 0.000 0.481 528 E N 0.945 121.162 120.200 0.029 0.000 2.410 528 E HA 0.507 4.859 4.350 0.004 0.000 0.269 528 E C -0.378 176.231 176.600 0.014 0.000 0.937 528 E CA -0.609 55.801 56.400 0.018 0.000 0.793 528 E CB 0.636 30.343 29.700 0.012 0.000 1.314 528 E HN 0.679 nan 8.360 nan 0.000 0.447 529 N N -0.700 118.006 118.700 0.010 0.000 2.699 529 N HA -0.165 4.577 4.740 0.004 0.000 0.256 529 N C -1.033 174.471 175.510 -0.009 0.000 0.993 529 N CA 0.253 53.305 53.050 0.004 0.000 0.759 529 N CB -1.099 37.394 38.487 0.010 0.000 0.906 529 N HN 0.108 nan 8.380 nan 0.000 0.541 530 V N 1.141 121.042 119.914 -0.022 0.000 2.572 530 V HA 0.096 4.219 4.120 0.004 0.000 0.291 530 V C 1.571 177.630 176.094 -0.059 0.000 1.039 530 V CA 0.366 62.657 62.300 -0.016 0.000 1.055 530 V CB 0.763 32.576 31.823 -0.017 0.000 0.969 530 V HN 0.435 nan 8.190 nan 0.000 0.482 531 I N 1.333 121.888 120.570 -0.025 0.000 4.050 531 I HA 0.782 4.954 4.170 0.004 0.000 0.327 531 I C 0.599 176.707 176.117 -0.016 0.000 1.473 531 I CA 0.198 61.459 61.300 -0.066 0.000 1.124 531 I CB 0.452 38.413 38.000 -0.065 0.000 1.129 531 I HN 0.757 nan 8.210 nan 0.000 0.428 532 G N 1.505 110.372 108.800 0.112 0.000 2.320 532 G HA2 0.171 4.134 3.960 0.004 0.000 0.274 532 G HA3 0.171 4.134 3.960 0.004 0.000 0.274 532 G C -1.781 173.240 174.900 0.202 0.000 1.324 532 G CA -0.282 44.936 45.100 0.197 0.000 0.957 532 G HN 0.462 nan 8.290 nan 0.000 0.481 533 Y N -2.572 117.750 120.300 0.038 0.000 2.615 533 Y HA 0.885 5.438 4.550 0.005 0.000 0.341 533 Y C -0.545 175.315 175.900 -0.066 0.000 1.089 533 Y CA -1.944 56.091 58.100 -0.109 0.000 1.049 533 Y CB 1.981 40.193 38.460 -0.413 0.000 1.296 533 Y HN 0.798 nan 8.280 nan 0.000 0.470 534 M N 3.781 123.458 119.600 0.128 0.000 2.078 534 M HA 0.586 5.069 4.480 0.004 0.000 0.320 534 M C -3.043 173.337 176.300 0.134 0.000 0.969 534 M CA -2.988 52.354 55.300 0.070 0.000 0.929 534 M CB 0.904 33.528 32.600 0.039 0.000 1.504 534 M HN 0.493 nan 8.290 nan 0.000 0.419 535 P HA 0.328 nan 4.420 nan 0.000 0.276 535 P C -1.183 176.157 177.300 0.066 0.000 1.243 535 P CA -0.207 62.972 63.100 0.133 0.000 0.768 535 P CB 0.346 32.136 31.700 0.150 0.000 0.856 536 I N 5.084 125.684 120.570 0.050 0.000 2.355 536 I HA 0.283 4.456 4.170 0.004 0.000 0.288 536 I C -2.132 174.003 176.117 0.029 0.000 0.999 536 I CA -3.171 58.149 61.300 0.034 0.000 1.163 536 I CB 0.808 38.827 38.000 0.030 0.000 1.316 536 I HN 0.156 nan 8.210 nan 0.000 0.454 537 P HA 0.083 nan 4.420 nan 0.000 0.264 537 P C -0.461 176.851 177.300 0.020 0.000 1.183 537 P CA 0.051 63.163 63.100 0.021 0.000 0.763 537 P CB 0.638 32.348 31.700 0.016 0.000 0.807 538 V N 3.250 123.176 119.914 0.019 0.000 2.409 538 V HA 0.664 4.786 4.120 0.004 0.000 0.291 538 V C 0.770 176.875 176.094 0.018 0.000 1.020 538 V CA -0.215 62.096 62.300 0.019 0.000 0.848 538 V CB 1.598 33.432 31.823 0.018 0.000 0.990 538 V HN 0.783 nan 8.190 nan 0.000 0.430 539 G N 2.439 111.250 108.800 0.018 0.000 2.597 539 G HA2 0.699 4.662 3.960 0.004 0.000 0.317 539 G HA3 0.699 4.662 3.960 0.004 0.000 0.317 539 G C -1.355 173.557 174.900 0.020 0.000 1.230 539 G CA -0.729 44.382 45.100 0.018 0.000 0.996 539 G HN 0.752 nan 8.290 nan 0.000 0.490 540 V N -0.516 119.411 119.914 0.022 0.000 2.638 540 V HA 0.800 4.922 4.120 0.004 0.000 0.306 540 V C -0.474 175.636 176.094 0.027 0.000 1.052 540 V CA -0.410 61.906 62.300 0.026 0.000 0.885 540 V CB 1.309 33.148 31.823 0.027 0.000 0.999 540 V HN 1.401 nan 8.190 nan 0.000 0.424 541 A N 4.642 127.480 122.820 0.031 0.000 2.331 541 A HA 1.060 5.382 4.320 0.004 0.000 0.320 541 A C 0.248 177.857 177.584 0.043 0.000 1.138 541 A CA 0.201 52.257 52.037 0.032 0.000 0.790 541 A CB 1.309 20.325 19.000 0.027 0.000 1.206 541 A HN 2.352 nan 8.150 nan 0.000 0.470 542 G N 1.524 110.349 108.800 0.041 0.000 2.356 542 G HA2 0.448 4.410 3.960 0.004 0.000 0.288 542 G HA3 0.448 4.410 3.960 0.004 0.000 0.288 542 G C -3.412 171.509 174.900 0.036 0.000 1.302 542 G CA -0.454 44.676 45.100 0.050 0.000 0.887 542 G HN 0.690 nan 8.290 nan 0.000 0.521 543 P HA 0.416 nan 4.420 nan 0.000 0.271 543 P C -0.582 176.757 177.300 0.065 0.000 1.216 543 P CA -0.261 62.865 63.100 0.044 0.000 0.776 543 P CB 1.529 33.239 31.700 0.016 0.000 0.881 544 L N 4.770 126.061 121.223 0.114 0.000 2.260 544 L HA 0.243 4.586 4.340 0.004 0.000 0.289 544 L C -0.528 176.438 176.870 0.161 0.000 1.057 544 L CA -0.314 54.606 54.840 0.134 0.000 0.811 544 L CB -0.096 42.058 42.059 0.158 0.000 1.184 544 L HN 0.367 nan 8.230 nan 0.000 0.429 545 C N 6.540 125.900 119.300 0.101 0.000 2.252 545 C HA 0.502 4.965 4.460 0.004 0.000 0.342 545 C C -0.030 175.026 174.990 0.111 0.000 1.110 545 C CA -0.695 58.372 59.018 0.082 0.000 1.581 545 C CB -1.150 26.616 27.740 0.043 0.000 2.087 545 C HN 0.672 nan 8.230 nan 0.000 0.500 546 L N 4.125 125.459 121.223 0.185 0.000 2.376 546 L HA 0.479 4.822 4.340 0.004 0.000 0.275 546 L C -0.132 176.853 176.870 0.193 0.000 0.987 546 L CA 0.566 55.521 54.840 0.192 0.000 0.828 546 L CB 0.840 43.040 42.059 0.235 0.000 1.249 546 L HN 0.643 nan 8.230 nan 0.000 0.409 547 D N 4.287 124.756 120.400 0.115 0.000 2.689 547 D HA -0.243 4.399 4.640 0.004 0.000 0.237 547 D C 0.330 176.674 176.300 0.072 0.000 1.148 547 D CA 1.252 55.307 54.000 0.091 0.000 0.656 547 D CB -0.484 40.378 40.800 0.104 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.426 548 E N -2.488 117.742 120.200 0.050 0.000 3.370 548 E HA -0.286 4.066 4.350 0.004 0.000 0.291 548 E C 0.267 176.858 176.600 -0.015 0.000 0.916 548 E CA 1.338 57.749 56.400 0.018 0.000 0.981 548 E CB -0.623 29.085 29.700 0.014 0.000 1.498 548 E HN 0.541 nan 8.360 nan 0.000 0.452 549 K N 0.324 120.711 120.400 -0.022 0.000 2.245 549 K HA 0.534 4.857 4.320 0.004 0.000 0.234 549 K C -0.156 176.313 176.600 -0.219 0.000 1.021 549 K CA -0.637 55.545 56.287 -0.175 0.000 0.898 549 K CB 1.192 33.514 32.500 -0.297 0.000 1.163 549 K HN -0.036 nan 8.250 nan 0.000 0.459 550 E N 0.989 120.939 120.200 -0.416 0.000 2.224 550 E HA 0.332 4.684 4.350 0.004 0.000 0.265 550 E C -1.382 174.914 176.600 -0.507 0.000 0.878 550 E CA -0.491 55.739 56.400 -0.284 0.000 0.759 550 E CB 1.427 31.038 29.700 -0.148 0.000 1.164 550 E HN 0.253 nan 8.360 nan 0.000 0.414 551 F N 1.293 121.245 119.950 0.003 0.000 2.532 551 F HA 0.270 4.796 4.527 -0.001 0.000 0.321 551 F C 0.304 176.106 175.800 0.004 0.000 1.089 551 F CA -0.986 57.016 58.000 0.003 0.000 0.926 551 F CB 1.751 40.753 39.000 0.003 0.000 1.168 551 F HN 0.106 nan 8.300 nan 0.000 0.459 552 Q N 3.119 123.024 119.800 0.176 0.000 2.400 552 Q HA 0.387 4.730 4.340 0.004 0.000 0.255 552 Q C -0.857 175.209 176.000 0.110 0.000 1.008 552 Q CA -0.503 55.363 55.803 0.106 0.000 0.841 552 Q CB 2.028 30.803 28.738 0.060 0.000 1.220 552 Q HN 0.385 nan 8.270 nan 0.000 0.474 553 V N 5.698 125.665 119.914 0.088 0.000 2.383 553 V HA 0.315 4.438 4.120 0.004 0.000 0.275 553 V C -1.984 174.134 176.094 0.041 0.000 1.036 553 V CA -1.662 60.674 62.300 0.061 0.000 0.889 553 V CB 1.231 33.079 31.823 0.041 0.000 0.985 553 V HN 0.547 nan 8.190 nan 0.000 0.459 554 P HA 0.455 nan 4.420 nan 0.000 0.284 554 P C -1.007 176.308 177.300 0.025 0.000 1.253 554 P CA -0.483 62.634 63.100 0.028 0.000 0.800 554 P CB 1.092 32.808 31.700 0.026 0.000 0.961 555 M N 2.063 121.677 119.600 0.023 0.000 2.149 555 M HA 0.464 4.946 4.480 0.004 0.000 0.273 555 M C -0.691 175.622 176.300 0.021 0.000 0.972 555 M CA -0.636 54.677 55.300 0.021 0.000 0.984 555 M CB 2.564 35.172 32.600 0.013 0.000 1.699 555 M HN 0.279 nan 8.290 nan 0.000 0.462 556 A N 2.488 125.323 122.820 0.025 0.000 2.252 556 A HA 0.805 5.128 4.320 0.004 0.000 0.309 556 A C -0.214 177.382 177.584 0.020 0.000 1.285 556 A CA -0.297 51.755 52.037 0.024 0.000 0.900 556 A CB 0.766 19.783 19.000 0.029 0.000 1.157 556 A HN 0.754 nan 8.150 nan 0.000 0.536 557 T N 0.177 114.742 114.554 0.017 0.000 2.802 557 T HA 0.522 4.875 4.350 0.004 0.000 0.311 557 T C 0.401 175.108 174.700 0.013 0.000 1.405 557 T CA 0.358 62.467 62.100 0.013 0.000 1.016 557 T CB 1.318 70.192 68.868 0.011 0.000 1.352 557 T HN 1.002 nan 8.240 nan 0.000 0.498 558 T N -0.669 113.892 114.554 0.010 0.000 3.132 558 T HA 0.387 4.740 4.350 0.004 0.000 0.274 558 T C 0.241 174.945 174.700 0.007 0.000 1.011 558 T CA -0.316 61.788 62.100 0.008 0.000 0.899 558 T CB -0.011 68.861 68.868 0.006 0.000 1.089 558 T HN 0.561 nan 8.240 nan 0.000 0.543 559 E N 1.633 121.839 120.200 0.010 0.000 2.089 559 E HA 0.494 4.847 4.350 0.004 0.000 0.284 559 E C 0.595 177.203 176.600 0.014 0.000 1.023 559 E CA -0.715 55.692 56.400 0.012 0.000 0.819 559 E CB 0.452 30.162 29.700 0.018 0.000 1.076 559 E HN 0.515 nan 8.360 nan 0.000 0.396 560 G N 2.475 111.281 108.800 0.009 0.000 2.484 560 G HA2 0.005 3.968 3.960 0.004 0.000 0.235 560 G HA3 0.005 3.968 3.960 0.004 0.000 0.235 560 G C 0.617 175.526 174.900 0.014 0.000 1.282 560 G CA 0.017 45.122 45.100 0.009 0.000 0.857 560 G HN 0.953 nan 8.290 nan 0.000 0.571 561 C N 0.688 119.997 119.300 0.016 0.000 5.082 561 C HA -0.196 4.267 4.460 0.004 0.000 0.267 561 C C 2.332 177.343 174.990 0.035 0.000 1.720 561 C CA 0.648 59.679 59.018 0.021 0.000 1.665 561 C CB -2.103 25.646 27.740 0.014 0.000 2.220 561 C HN 0.860 nan 8.230 nan 0.000 0.596 562 L N 1.455 122.703 121.223 0.041 0.000 2.027 562 L HA -0.019 4.324 4.340 0.004 0.000 0.206 562 L C 2.282 179.181 176.870 0.048 0.000 1.074 562 L CA 2.572 57.449 54.840 0.061 0.000 0.745 562 L CB -0.571 41.519 42.059 0.050 0.000 0.898 562 L HN 0.325 nan 8.230 nan 0.000 0.433 563 V N 0.221 120.154 119.914 0.031 0.000 2.307 563 V HA -0.261 3.862 4.120 0.004 0.000 0.245 563 V C 2.833 178.944 176.094 0.029 0.000 1.045 563 V CA 1.597 63.913 62.300 0.026 0.000 1.024 563 V CB -1.488 30.348 31.823 0.021 0.000 0.651 563 V HN 0.605 nan 8.190 nan 0.000 0.449 564 A N -0.424 122.413 122.820 0.028 0.000 1.865 564 A HA -0.288 4.035 4.320 0.004 0.000 0.217 564 A C 2.584 180.187 177.584 0.032 0.000 1.191 564 A CA 2.570 54.623 52.037 0.026 0.000 0.623 564 A CB -0.998 18.014 19.000 0.021 0.000 0.826 564 A HN 0.486 nan 8.150 nan 0.000 0.444 565 S N -1.172 114.552 115.700 0.040 0.000 2.356 565 S HA -0.155 4.318 4.470 0.004 0.000 0.223 565 S C 2.067 176.703 174.600 0.061 0.000 1.032 565 S CA 2.246 60.477 58.200 0.051 0.000 1.005 565 S CB -0.696 62.543 63.200 0.065 0.000 0.867 565 S HN 0.633 nan 8.310 nan 0.000 0.449 566 T N 1.762 116.354 114.554 0.064 0.000 2.759 566 T HA -0.096 4.256 4.350 0.004 0.000 0.269 566 T C 1.720 176.442 174.700 0.036 0.000 1.042 566 T CA 1.620 63.748 62.100 0.047 0.000 1.140 566 T CB -0.673 68.209 68.868 0.024 0.000 0.864 566 T HN 0.538 nan 8.240 nan 0.000 0.455 567 N N 0.837 119.556 118.700 0.033 0.000 2.188 567 N HA -0.052 4.690 4.740 0.004 0.000 0.184 567 N C 1.922 177.449 175.510 0.028 0.000 1.018 567 N CA 0.948 54.016 53.050 0.029 0.000 0.858 567 N CB -0.122 38.381 38.487 0.026 0.000 0.989 567 N HN 0.284 nan 8.380 nan 0.000 0.426 568 R N -0.564 119.953 120.500 0.028 0.000 2.096 568 R HA -0.043 4.300 4.340 0.004 0.000 0.235 568 R C 2.062 178.378 176.300 0.026 0.000 1.127 568 R CA 1.539 57.655 56.100 0.025 0.000 0.968 568 R CB -0.610 29.704 30.300 0.024 0.000 0.861 568 R HN 0.326 nan 8.270 nan 0.000 0.440 569 G N 0.031 108.850 108.800 0.032 0.000 2.408 569 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 569 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 569 G C 1.525 176.441 174.900 0.026 0.000 1.150 569 G CA 0.871 45.989 45.100 0.030 0.000 0.776 569 G HN 0.417 nan 8.290 nan 0.000 0.542 570 C N -0.065 119.252 119.300 0.029 0.000 2.413 570 C HA 0.017 4.479 4.460 0.004 0.000 0.277 570 C C 2.857 177.864 174.990 0.028 0.000 1.265 570 C CA 0.994 60.031 59.018 0.031 0.000 1.752 570 C CB -0.679 27.083 27.740 0.036 0.000 1.998 570 C HN 0.486 nan 8.230 nan 0.000 0.489 571 R N 1.688 122.203 120.500 0.024 0.000 2.073 571 R HA -0.030 4.312 4.340 0.004 0.000 0.234 571 R C 2.193 178.505 176.300 0.019 0.000 1.134 571 R CA 2.090 58.202 56.100 0.021 0.000 0.952 571 R CB -0.876 29.435 30.300 0.018 0.000 0.850 571 R HN 0.425 nan 8.270 nan 0.000 0.433 572 A N 0.390 123.221 122.820 0.018 0.000 1.908 572 A HA -0.133 4.189 4.320 0.004 0.000 0.218 572 A C 2.324 179.918 177.584 0.017 0.000 1.181 572 A CA 1.761 53.808 52.037 0.016 0.000 0.627 572 A CB -0.651 18.358 19.000 0.015 0.000 0.818 572 A HN 0.382 nan 8.150 nan 0.000 0.445 573 I N -0.525 120.056 120.570 0.018 0.000 2.179 573 I HA -0.192 3.981 4.170 0.004 0.000 0.242 573 I C 2.732 178.863 176.117 0.023 0.000 1.088 573 I CA 1.152 62.464 61.300 0.020 0.000 1.357 573 I CB -0.629 37.384 38.000 0.022 0.000 1.051 573 I HN 0.403 nan 8.210 nan 0.000 0.409 574 G N 0.981 109.795 108.800 0.024 0.000 2.421 574 G HA2 -0.189 3.774 3.960 0.004 0.000 0.216 574 G HA3 -0.189 3.774 3.960 0.004 0.000 0.216 574 G C 1.656 176.567 174.900 0.018 0.000 1.171 574 G CA 0.486 45.599 45.100 0.023 0.000 0.775 574 G HN 0.282 nan 8.290 nan 0.000 0.543 575 L N 0.838 122.071 121.223 0.017 0.000 2.376 575 L HA 0.090 4.433 4.340 0.004 0.000 0.219 575 L C 2.710 179.590 176.870 0.016 0.000 1.133 575 L CA 0.580 55.429 54.840 0.015 0.000 0.816 575 L CB -0.205 41.862 42.059 0.013 0.000 0.933 575 L HN 0.330 nan 8.230 nan 0.000 0.449 576 G N -1.098 107.713 108.800 0.019 0.000 3.088 576 G HA2 0.289 4.251 3.960 0.004 0.000 0.212 576 G HA3 0.289 4.251 3.960 0.004 0.000 0.212 576 G C 1.190 176.105 174.900 0.025 0.000 1.173 576 G CA 0.444 45.557 45.100 0.022 0.000 0.779 576 G HN 0.462 nan 8.290 nan 0.000 0.540 577 G N -1.456 107.358 108.800 0.023 0.000 2.141 577 G HA2 0.302 4.265 3.960 0.004 0.000 0.231 577 G HA3 0.302 4.265 3.960 0.004 0.000 0.231 577 G C 0.901 175.818 174.900 0.028 0.000 0.984 577 G CA 0.442 45.556 45.100 0.024 0.000 0.660 577 G HN 2.088 nan 8.290 nan 0.000 0.525 578 G N -1.283 107.534 108.800 0.029 0.000 2.756 578 G HA2 0.471 4.433 3.960 0.004 0.000 0.678 578 G HA3 0.471 4.433 3.960 0.004 0.000 0.678 578 G C 0.104 175.026 174.900 0.037 0.000 1.349 578 G CA 0.768 45.890 45.100 0.035 0.000 0.847 578 G HN 2.251 nan 8.290 nan 0.000 0.548 579 A N -0.248 122.597 122.820 0.042 0.000 2.330 579 A HA 0.967 5.289 4.320 0.004 0.000 0.329 579 A C 0.310 177.921 177.584 0.045 0.000 1.135 579 A CA 0.495 52.554 52.037 0.036 0.000 0.817 579 A CB 1.673 20.689 19.000 0.026 0.000 1.269 579 A HN 1.941 nan 8.150 nan 0.000 0.469 580 S N 0.251 115.976 115.700 0.041 0.000 2.513 580 S HA 0.798 5.270 4.470 0.004 0.000 0.299 580 S C -0.312 174.307 174.600 0.031 0.000 1.087 580 S CA -0.344 57.882 58.200 0.043 0.000 1.012 580 S CB 1.594 64.823 63.200 0.047 0.000 1.044 580 S HN 1.401 nan 8.310 nan 0.000 0.485 581 S N 2.110 117.826 115.700 0.027 0.000 2.588 581 S HA 0.816 5.289 4.470 0.004 0.000 0.275 581 S C -1.576 173.031 174.600 0.011 0.000 1.130 581 S CA -1.121 57.087 58.200 0.012 0.000 0.855 581 S CB 1.565 64.764 63.200 -0.002 0.000 1.116 581 S HN 0.518 nan 8.310 nan 0.000 0.472 582 R N 0.977 121.478 120.500 0.002 0.000 2.604 582 R HA 0.498 4.841 4.340 0.004 0.000 0.281 582 R C -1.445 174.848 176.300 -0.012 0.000 1.020 582 R CA -0.711 55.388 56.100 -0.001 0.000 0.899 582 R CB 1.815 32.115 30.300 0.000 0.000 1.205 582 R HN 0.634 nan 8.270 nan 0.000 0.450 583 V N 5.059 124.966 119.914 -0.012 0.000 2.455 583 V HA 0.143 4.266 4.120 0.004 0.000 0.273 583 V C 1.637 177.719 176.094 -0.020 0.000 1.045 583 V CA 0.008 62.298 62.300 -0.018 0.000 0.976 583 V CB 0.811 32.625 31.823 -0.015 0.000 0.993 583 V HN 0.635 nan 8.190 nan 0.000 0.475 584 L N 3.821 125.026 121.223 -0.030 0.000 2.298 584 L HA 0.507 4.850 4.340 0.004 0.000 0.209 584 L C 0.954 177.802 176.870 -0.036 0.000 1.084 584 L CA 0.896 55.715 54.840 -0.036 0.000 0.816 584 L CB -0.035 41.993 42.059 -0.052 0.000 0.967 584 L HN 0.748 nan 8.230 nan 0.000 0.460 585 A N -0.964 121.835 122.820 -0.036 0.000 2.609 585 A HA 0.643 4.965 4.320 0.004 0.000 0.291 585 A C -1.935 175.637 177.584 -0.021 0.000 1.096 585 A CA -0.373 51.645 52.037 -0.031 0.000 0.684 585 A CB 1.953 20.926 19.000 -0.045 0.000 1.282 585 A HN -0.027 nan 8.150 nan 0.000 0.412 586 D N -0.755 119.639 120.400 -0.011 0.000 2.966 586 D HA 0.574 5.216 4.640 0.004 0.000 0.222 586 D C -0.617 175.690 176.300 0.012 0.000 1.292 586 D CA 0.907 54.906 54.000 -0.001 0.000 0.907 586 D CB 1.735 42.536 40.800 0.002 0.000 1.621 586 D HN 1.600 nan 8.370 nan 0.000 0.557 587 G N 2.314 111.125 108.800 0.018 0.000 1.932 587 G HA2 0.364 4.327 3.960 0.004 0.000 0.260 587 G HA3 0.364 4.327 3.960 0.004 0.000 0.260 587 G C -0.884 174.043 174.900 0.045 0.000 1.708 587 G CA -0.899 44.224 45.100 0.039 0.000 0.912 587 G HN 0.403 nan 8.290 nan 0.000 0.710 588 M N 2.317 121.957 119.600 0.067 0.000 2.226 588 M HA 0.738 5.221 4.480 0.004 0.000 0.324 588 M C 0.857 177.222 176.300 0.107 0.000 1.112 588 M CA 0.008 55.355 55.300 0.078 0.000 1.176 588 M CB 0.825 33.474 32.600 0.082 0.000 1.430 588 M HN 1.016 nan 8.290 nan 0.000 0.462 589 T N 1.528 116.146 114.554 0.107 0.000 2.901 589 T HA 0.859 5.211 4.350 0.004 0.000 0.293 589 T C -1.025 173.775 174.700 0.167 0.000 1.084 589 T CA -1.039 61.145 62.100 0.140 0.000 1.008 589 T CB 1.654 70.576 68.868 0.090 0.000 1.170 589 T HN 0.770 nan 8.240 nan 0.000 0.509 590 R N -0.378 120.263 120.500 0.235 0.000 2.564 590 R HA 0.651 4.994 4.340 0.004 0.000 0.284 590 R C -0.479 176.024 176.300 0.339 0.000 1.031 590 R CA -0.269 55.977 56.100 0.243 0.000 0.904 590 R CB 1.862 32.294 30.300 0.220 0.000 1.199 590 R HN 1.132 nan 8.270 nan 0.000 0.443 591 G N 5.192 114.178 108.800 0.311 0.000 4.106 591 G HA2 0.327 4.289 3.960 0.004 0.000 0.344 591 G HA3 0.327 4.289 3.960 0.004 0.000 0.344 591 G C -2.559 172.570 174.900 0.382 0.000 1.477 591 G CA -1.198 44.151 45.100 0.415 0.000 1.068 591 G HN 0.416 nan 8.290 nan 0.000 0.488 592 P HA 0.191 nan 4.420 nan 0.000 0.272 592 P C -0.183 177.202 177.300 0.142 0.000 1.230 592 P CA -0.215 63.016 63.100 0.218 0.000 0.788 592 P CB 2.366 34.182 31.700 0.194 0.000 0.949 593 V N 3.460 123.383 119.914 0.016 0.000 2.417 593 V HA 0.433 4.555 4.120 0.004 0.000 0.291 593 V C -0.155 175.835 176.094 -0.172 0.000 1.024 593 V CA -0.696 61.452 62.300 -0.253 0.000 0.861 593 V CB 1.355 32.958 31.823 -0.366 0.000 0.985 593 V HN 0.452 nan 8.190 nan 0.000 0.436 594 V N 5.662 125.447 119.914 -0.214 0.000 2.919 594 V HA 0.803 4.925 4.120 0.004 0.000 0.316 594 V C -0.636 175.352 176.094 -0.176 0.000 1.077 594 V CA -0.973 61.248 62.300 -0.132 0.000 0.977 594 V CB 2.216 33.998 31.823 -0.068 0.000 1.039 594 V HN 0.882 nan 8.190 nan 0.000 0.441 595 R N 3.004 123.435 120.500 -0.116 0.000 2.621 595 R HA 0.653 4.996 4.340 0.004 0.000 0.292 595 R C -1.492 174.753 176.300 -0.091 0.000 0.969 595 R CA -0.751 55.285 56.100 -0.107 0.000 0.887 595 R CB 2.036 32.291 30.300 -0.074 0.000 1.180 595 R HN 0.594 nan 8.270 nan 0.000 0.450 596 L N 2.801 123.967 121.223 -0.095 0.000 2.331 596 L HA 0.427 4.770 4.340 0.004 0.000 0.268 596 L C -1.417 175.419 176.870 -0.056 0.000 1.015 596 L CA -2.366 52.423 54.840 -0.085 0.000 0.807 596 L CB 1.381 43.375 42.059 -0.109 0.000 1.293 596 L HN 0.252 nan 8.230 nan 0.000 0.451 597 P HA -0.005 nan 4.420 nan 0.000 0.217 597 P C -0.178 177.108 177.300 -0.023 0.000 1.151 597 P CA 1.328 64.413 63.100 -0.026 0.000 0.828 597 P CB 0.400 32.090 31.700 -0.017 0.000 0.788 598 R N -2.351 118.133 120.500 -0.026 0.000 2.867 598 R HA 0.636 4.979 4.340 0.004 0.000 0.268 598 R C 0.838 177.119 176.300 -0.031 0.000 1.014 598 R CA -0.512 55.574 56.100 -0.022 0.000 0.946 598 R CB 1.013 31.305 30.300 -0.013 0.000 1.208 598 R HN -0.214 nan 8.270 nan 0.000 0.477 599 A N 0.262 123.067 122.820 -0.025 0.000 2.015 599 A HA -0.093 4.229 4.320 0.004 0.000 0.219 599 A C 1.696 179.264 177.584 -0.027 0.000 1.163 599 A CA 1.170 53.190 52.037 -0.028 0.000 0.646 599 A CB -0.608 18.381 19.000 -0.018 0.000 0.806 599 A HN 0.777 nan 8.150 nan 0.000 0.448 600 C N -0.072 119.218 119.300 -0.017 0.000 2.425 600 C HA -0.092 4.370 4.460 0.004 0.000 0.277 600 C C 2.256 177.238 174.990 -0.014 0.000 1.280 600 C CA 1.034 60.046 59.018 -0.009 0.000 1.744 600 C CB -0.990 26.751 27.740 0.001 0.000 1.989 600 C HN 0.606 nan 8.230 nan 0.000 0.491 601 D N 1.059 121.444 120.400 -0.025 0.000 2.123 601 D HA -0.082 4.561 4.640 0.004 0.000 0.200 601 D C 2.324 178.558 176.300 -0.110 0.000 0.976 601 D CA 1.793 55.768 54.000 -0.042 0.000 0.831 601 D CB -0.658 40.121 40.800 -0.035 0.000 0.974 601 D HN 0.611 nan 8.370 nan 0.000 0.469 602 S N 1.533 117.168 115.700 -0.108 0.000 2.370 602 S HA -0.151 4.322 4.470 0.004 0.000 0.226 602 S C 2.282 176.809 174.600 -0.121 0.000 1.033 602 S CA 1.434 59.550 58.200 -0.140 0.000 1.011 602 S CB -0.514 62.621 63.200 -0.108 0.000 0.852 602 S HN 0.240 nan 8.310 nan 0.000 0.457 603 A N 1.841 124.618 122.820 -0.073 0.000 1.940 603 A HA -0.174 4.149 4.320 0.004 0.000 0.219 603 A C 2.231 179.796 177.584 -0.032 0.000 1.176 603 A CA 1.799 53.809 52.037 -0.045 0.000 0.631 603 A CB -0.929 18.057 19.000 -0.023 0.000 0.814 603 A HN 0.759 nan 8.150 nan 0.000 0.446 604 E N -0.247 119.934 120.200 -0.031 0.000 2.072 604 E HA -0.125 4.228 4.350 0.004 0.000 0.191 604 E C 1.844 178.431 176.600 -0.022 0.000 0.985 604 E CA 1.422 57.837 56.400 0.026 0.000 0.801 604 E CB -0.106 29.637 29.700 0.072 0.000 0.750 604 E HN 0.338 nan 8.360 nan 0.000 0.452 605 V N 1.639 121.386 119.914 -0.279 0.000 2.427 605 V HA -0.234 3.889 4.120 0.004 0.000 0.248 605 V C 2.527 178.546 176.094 -0.125 0.000 1.051 605 V CA 2.040 64.016 62.300 -0.540 0.000 1.048 605 V CB -0.529 30.827 31.823 -0.778 0.000 0.666 605 V HN 0.277 nan 8.190 nan 0.000 0.456 606 K N 0.525 120.874 120.400 -0.084 0.000 2.026 606 K HA -0.173 4.149 4.320 0.004 0.000 0.208 606 K C 2.212 178.828 176.600 0.027 0.000 1.048 606 K CA 1.635 57.904 56.287 -0.031 0.000 0.929 606 K CB -0.351 32.115 32.500 -0.056 0.000 0.713 606 K HN 0.399 nan 8.250 nan 0.000 0.439 607 A N 0.429 123.278 122.820 0.048 0.000 1.933 607 A HA -0.195 4.127 4.320 0.004 0.000 0.218 607 A C 1.922 179.583 177.584 0.128 0.000 1.175 607 A CA 1.437 53.514 52.037 0.067 0.000 0.628 607 A CB -1.036 18.007 19.000 0.070 0.000 0.814 607 A HN 0.734 nan 8.150 nan 0.000 0.444 608 W N 0.542 121.854 121.300 0.020 0.000 2.355 608 W HA -0.127 4.536 4.660 0.005 0.000 0.309 608 W C 1.678 178.223 176.519 0.044 0.000 1.206 608 W CA 1.812 59.203 57.345 0.077 0.000 1.284 608 W CB -0.217 29.386 29.460 0.237 0.000 1.145 608 W HN 0.247 nan 8.180 nan 0.000 0.502 609 L N 0.373 121.792 121.223 0.327 0.000 2.265 609 L HA -0.166 4.176 4.340 0.004 0.000 0.215 609 L C 1.925 178.790 176.870 -0.009 0.000 1.117 609 L CA 1.361 56.306 54.840 0.174 0.000 0.782 609 L CB -0.641 41.528 42.059 0.183 0.000 0.914 609 L HN 0.051 nan 8.230 nan 0.000 0.441 610 E N -0.713 119.458 120.200 -0.048 0.000 2.478 610 E HA -0.021 4.331 4.350 0.004 0.000 0.194 610 E C 0.754 177.282 176.600 -0.119 0.000 1.045 610 E CA 0.204 56.543 56.400 -0.102 0.000 0.868 610 E CB 0.210 29.863 29.700 -0.080 0.000 0.885 610 E HN 0.455 nan 8.360 nan 0.000 0.505 611 T N -0.874 113.586 114.554 -0.158 0.000 2.907 611 T HA 0.046 4.399 4.350 0.004 0.000 0.298 611 T C 1.507 176.114 174.700 -0.155 0.000 1.017 611 T CA -0.063 61.933 62.100 -0.173 0.000 1.118 611 T CB 1.689 70.409 68.868 -0.248 0.000 0.948 611 T HN 0.016 nan 8.240 nan 0.000 0.531 612 S N 1.807 117.449 115.700 -0.097 0.000 2.387 612 S HA -0.228 4.244 4.470 0.004 0.000 0.230 612 S C 1.733 176.294 174.600 -0.064 0.000 1.035 612 S CA 1.214 59.394 58.200 -0.033 0.000 1.014 612 S CB -0.565 62.619 63.200 -0.026 0.000 0.836 612 S HN 0.902 nan 8.310 nan 0.000 0.466 613 E N 1.706 121.813 120.200 -0.155 0.000 2.112 613 E HA 0.043 4.396 4.350 0.004 0.000 0.190 613 E C 2.257 178.632 176.600 -0.376 0.000 0.979 613 E CA 1.066 57.350 56.400 -0.193 0.000 0.814 613 E CB -1.268 28.341 29.700 -0.152 0.000 0.762 613 E HN 0.587 nan 8.360 nan 0.000 0.460 614 G N 1.004 109.392 108.800 -0.686 0.000 2.404 614 G HA2 -0.263 3.700 3.960 0.004 0.000 0.215 614 G HA3 -0.263 3.700 3.960 0.004 0.000 0.215 614 G C 1.370 175.843 174.900 -0.711 0.000 1.174 614 G CA 0.732 44.977 45.100 -1.426 0.000 0.780 614 G HN 0.273 nan 8.290 nan 0.000 0.537 615 F N 2.604 122.283 119.950 -0.451 0.000 2.134 615 F HA 0.062 4.591 4.527 0.003 0.000 0.299 615 F C 2.753 178.482 175.800 -0.118 0.000 1.097 615 F CA 1.138 59.014 58.000 -0.207 0.000 1.264 615 F CB -0.485 38.420 39.000 -0.159 0.000 1.001 615 F HN 0.227 nan 8.300 nan 0.000 0.479 616 A N -0.160 122.506 122.820 -0.256 0.000 1.908 616 A HA -0.147 4.175 4.320 0.004 0.000 0.218 616 A C 2.370 179.830 177.584 -0.207 0.000 1.181 616 A CA 1.976 53.855 52.037 -0.264 0.000 0.627 616 A CB -1.436 17.498 19.000 -0.110 0.000 0.818 616 A HN 0.284 nan 8.150 nan 0.000 0.445 617 V N 0.382 120.210 119.914 -0.143 0.000 2.407 617 V HA -0.233 3.890 4.120 0.004 0.000 0.248 617 V C 2.395 178.515 176.094 0.043 0.000 1.055 617 V CA 1.764 64.060 62.300 -0.007 0.000 1.049 617 V CB -0.534 31.317 31.823 0.046 0.000 0.662 617 V HN 0.523 nan 8.190 nan 0.000 0.455 618 I N -0.119 120.454 120.570 0.004 0.000 2.286 618 I HA -0.157 4.016 4.170 0.004 0.000 0.245 618 I C 2.370 178.494 176.117 0.012 0.000 1.104 618 I CA 1.471 62.834 61.300 0.106 0.000 1.397 618 I CB -1.166 36.956 38.000 0.204 0.000 1.072 618 I HN 0.346 nan 8.210 nan 0.000 0.417 619 K N 1.201 121.414 120.400 -0.313 0.000 2.063 619 K HA -0.259 4.063 4.320 0.004 0.000 0.208 619 K C 2.116 178.695 176.600 -0.034 0.000 1.048 619 K CA 1.927 58.029 56.287 -0.307 0.000 0.928 619 K CB -0.078 32.021 32.500 -0.668 0.000 0.713 619 K HN 0.307 nan 8.250 nan 0.000 0.442 620 E N -0.168 120.010 120.200 -0.038 0.000 2.051 620 E HA -0.223 4.130 4.350 0.004 0.000 0.192 620 E C 1.783 178.428 176.600 0.074 0.000 0.991 620 E CA 1.205 57.620 56.400 0.024 0.000 0.799 620 E CB -0.191 29.521 29.700 0.021 0.000 0.748 620 E HN 0.426 nan 8.360 nan 0.000 0.449 621 A N 0.452 123.335 122.820 0.105 0.000 1.902 621 A HA -0.161 4.161 4.320 0.004 0.000 0.217 621 A C 2.027 179.686 177.584 0.125 0.000 1.181 621 A CA 1.320 53.426 52.037 0.115 0.000 0.623 621 A CB -0.885 18.204 19.000 0.148 0.000 0.818 621 A HN 0.524 nan 8.150 nan 0.000 0.443 622 F N 0.978 120.952 119.950 0.040 0.000 2.113 622 F HA -0.147 4.382 4.527 0.004 0.000 0.297 622 F C 1.653 177.474 175.800 0.034 0.000 1.103 622 F CA 2.027 60.054 58.000 0.045 0.000 1.248 622 F CB -0.082 38.983 39.000 0.108 0.000 0.999 622 F HN 0.218 nan 8.300 nan 0.000 0.475 623 D N -0.371 120.213 120.400 0.307 0.000 2.264 623 D HA -0.142 4.500 4.640 0.004 0.000 0.208 623 D C 2.442 178.772 176.300 0.051 0.000 0.966 623 D CA 1.320 55.437 54.000 0.195 0.000 0.864 623 D CB -0.454 40.440 40.800 0.157 0.000 0.933 623 D HN 0.370 nan 8.370 nan 0.000 0.499 624 S N -0.413 115.299 115.700 0.021 0.000 2.481 624 S HA -0.119 4.353 4.470 0.004 0.000 0.231 624 S C 1.908 176.477 174.600 -0.051 0.000 0.996 624 S CA 1.403 59.595 58.200 -0.012 0.000 0.942 624 S CB -0.608 62.592 63.200 -0.000 0.000 0.768 624 S HN 0.314 nan 8.310 nan 0.000 0.520 625 T N -1.381 113.114 114.554 -0.098 0.000 3.055 625 T HA 0.252 4.604 4.350 0.004 0.000 0.265 625 T C 0.713 175.350 174.700 -0.106 0.000 1.111 625 T CA 0.504 62.527 62.100 -0.129 0.000 1.118 625 T CB -0.280 68.450 68.868 -0.230 0.000 0.909 625 T HN 0.517 nan 8.240 nan 0.000 0.501 626 S N 0.276 115.922 115.700 -0.090 0.000 2.565 626 S HA 0.333 4.806 4.470 0.004 0.000 0.274 626 S C 0.618 175.152 174.600 -0.109 0.000 1.144 626 S CA -0.863 57.292 58.200 -0.075 0.000 0.849 626 S CB 1.314 64.507 63.200 -0.012 0.000 1.103 626 S HN 0.366 nan 8.310 nan 0.000 0.455 627 R N 1.282 121.622 120.500 -0.266 0.000 2.189 627 R HA 0.052 4.395 4.340 0.004 0.000 0.218 627 R C 0.775 176.833 176.300 -0.404 0.000 1.074 627 R CA 1.405 57.264 56.100 -0.402 0.000 0.991 627 R CB -0.637 29.309 30.300 -0.589 0.000 0.883 627 R HN 0.619 nan 8.270 nan 0.000 0.457 628 F N 1.730 121.701 119.950 0.035 0.000 2.714 628 F HA 0.346 4.875 4.527 0.004 0.000 0.294 628 F C 1.333 177.191 175.800 0.097 0.000 1.120 628 F CA -0.277 57.756 58.000 0.055 0.000 1.398 628 F CB 0.087 39.115 39.000 0.046 0.000 1.120 628 F HN -0.029 nan 8.300 nan 0.000 0.589 629 A N 2.157 125.117 122.820 0.234 0.000 2.537 629 A HA 0.204 4.527 4.320 0.004 0.000 0.260 629 A C 0.624 178.398 177.584 0.316 0.000 1.082 629 A CA 0.229 52.445 52.037 0.299 0.000 0.765 629 A CB -0.199 18.874 19.000 0.122 0.000 1.019 629 A HN 0.418 nan 8.150 nan 0.000 0.507 630 R N 3.659 124.370 120.500 0.351 0.000 2.984 630 R HA 0.190 4.533 4.340 0.004 0.000 0.252 630 R C -1.428 174.957 176.300 0.142 0.000 1.842 630 R CA -0.695 55.535 56.100 0.217 0.000 1.389 630 R CB 0.373 30.770 30.300 0.161 0.000 1.454 630 R HN 0.689 nan 8.270 nan 0.000 0.578 631 L N 3.196 124.453 121.223 0.058 0.000 2.559 631 L HA 0.052 4.395 4.340 0.004 0.000 0.274 631 L C 0.061 176.992 176.870 0.101 0.000 1.205 631 L CA 1.101 55.857 54.840 -0.140 0.000 0.907 631 L CB 0.760 42.631 42.059 -0.315 0.000 1.153 631 L HN 0.518 nan 8.230 nan 0.000 0.490 632 Q N 3.303 123.148 119.800 0.075 0.000 2.171 632 Q HA 0.325 4.668 4.340 0.004 0.000 0.217 632 Q C -0.299 175.729 176.000 0.048 0.000 0.995 632 Q CA -0.986 54.869 55.803 0.087 0.000 0.979 632 Q CB 0.681 29.430 28.738 0.019 0.000 1.152 632 Q HN 0.456 nan 8.270 nan 0.000 0.525 633 K N 0.757 121.080 120.400 -0.129 0.000 2.543 633 K HA -0.093 4.230 4.320 0.004 0.000 0.279 633 K C -0.629 175.812 176.600 -0.266 0.000 1.001 633 K CA -0.033 56.031 56.287 -0.373 0.000 1.088 633 K CB 0.079 32.425 32.500 -0.257 0.000 0.863 633 K HN 0.195 nan 8.250 nan 0.000 0.488 634 L N 2.742 123.735 121.223 -0.382 0.000 2.418 634 L HA 0.183 4.525 4.340 0.004 0.000 0.265 634 L C -0.299 176.514 176.870 -0.095 0.000 1.143 634 L CA 0.116 54.828 54.840 -0.213 0.000 0.809 634 L CB 0.706 42.635 42.059 -0.218 0.000 1.124 634 L HN 0.574 nan 8.230 nan 0.000 0.456 635 H N 0.779 119.780 119.070 -0.114 0.000 2.658 635 H HA 0.611 5.171 4.556 0.006 0.000 0.337 635 H C -0.835 174.539 175.328 0.078 0.000 1.009 635 H CA -0.383 55.652 56.048 -0.022 0.000 1.231 635 H CB 1.141 30.901 29.762 -0.003 0.000 1.508 635 H HN 0.703 nan 8.280 nan 0.000 0.517 636 T N 1.457 115.794 114.554 -0.362 0.000 2.907 636 T HA 0.633 4.986 4.350 0.004 0.000 0.292 636 T C -0.699 173.860 174.700 -0.235 0.000 1.043 636 T CA -1.060 60.933 62.100 -0.179 0.000 1.003 636 T CB 1.751 70.538 68.868 -0.136 0.000 1.084 636 T HN 0.452 nan 8.240 nan 0.000 0.483 637 S N 1.053 116.656 115.700 -0.163 0.000 2.619 637 S HA 0.566 5.039 4.470 0.004 0.000 0.280 637 S C -0.903 173.664 174.600 -0.056 0.000 1.150 637 S CA -0.830 57.282 58.200 -0.146 0.000 0.978 637 S CB 0.444 63.496 63.200 -0.247 0.000 1.041 637 S HN 0.723 nan 8.310 nan 0.000 0.485 638 I N 3.564 124.113 120.570 -0.036 0.000 2.396 638 I HA 0.555 4.728 4.170 0.004 0.000 0.292 638 I C 0.277 176.412 176.117 0.031 0.000 0.999 638 I CA -0.440 60.858 61.300 -0.003 0.000 1.310 638 I CB 1.543 39.525 38.000 -0.030 0.000 1.404 638 I HN 0.743 nan 8.210 nan 0.000 0.496 639 A N 5.298 128.168 122.820 0.083 0.000 2.646 639 A HA 0.667 4.990 4.320 0.004 0.000 0.312 639 A C 0.406 178.018 177.584 0.047 0.000 1.245 639 A CA 0.140 52.222 52.037 0.075 0.000 0.755 639 A CB 0.418 19.501 19.000 0.138 0.000 1.132 639 A HN 1.058 nan 8.150 nan 0.000 0.458 640 G N 2.885 111.695 108.800 0.016 0.000 2.561 640 G HA2 -0.372 3.591 3.960 0.004 0.000 0.289 640 G HA3 -0.372 3.591 3.960 0.004 0.000 0.289 640 G C 1.062 175.953 174.900 -0.016 0.000 1.169 640 G CA 0.769 45.870 45.100 0.002 0.000 0.980 640 G HN 1.594 nan 8.290 nan 0.000 0.550 641 R N 1.396 121.882 120.500 -0.023 0.000 2.310 641 R HA 0.174 4.517 4.340 0.004 0.000 0.202 641 R C 0.144 176.399 176.300 -0.075 0.000 0.933 641 R CA 0.476 56.549 56.100 -0.045 0.000 1.054 641 R CB -0.264 30.013 30.300 -0.038 0.000 0.985 641 R HN 0.397 nan 8.270 nan 0.000 0.489 642 N N 1.382 120.037 118.700 -0.074 0.000 2.513 642 N HA 0.230 4.972 4.740 0.004 0.000 0.274 642 N C -1.195 174.204 175.510 -0.184 0.000 1.189 642 N CA -0.489 52.460 53.050 -0.168 0.000 0.975 642 N CB 1.425 39.806 38.487 -0.177 0.000 1.157 642 N HN 0.091 nan 8.380 nan 0.000 0.465 643 L N 2.052 123.087 121.223 -0.313 0.000 2.406 643 L HA 0.423 4.765 4.340 0.004 0.000 0.272 643 L C -1.799 174.828 176.870 -0.406 0.000 0.980 643 L CA -0.638 54.052 54.840 -0.249 0.000 0.831 643 L CB 0.768 42.722 42.059 -0.176 0.000 1.253 643 L HN 0.411 nan 8.230 nan 0.000 0.406 644 Y N 5.677 125.842 120.300 -0.224 0.000 2.326 644 Y HA 0.626 5.178 4.550 0.004 0.000 0.337 644 Y C -0.074 175.744 175.900 -0.136 0.000 1.023 644 Y CA -0.390 57.548 58.100 -0.270 0.000 1.143 644 Y CB 1.216 39.209 38.460 -0.780 0.000 1.183 644 Y HN 0.390 nan 8.280 nan 0.000 0.485 645 I N 4.125 124.800 120.570 0.175 0.000 2.418 645 I HA 0.408 4.581 4.170 0.004 0.000 0.287 645 I C -0.251 176.040 176.117 0.289 0.000 1.008 645 I CA -0.802 60.587 61.300 0.147 0.000 1.104 645 I CB 1.634 39.676 38.000 0.071 0.000 1.264 645 I HN 0.454 nan 8.210 nan 0.000 0.438 646 R N 6.215 126.862 120.500 0.245 0.000 2.233 646 R HA 0.428 4.770 4.340 0.004 0.000 0.334 646 R C -1.324 175.016 176.300 0.067 0.000 1.037 646 R CA -0.592 55.663 56.100 0.258 0.000 0.920 646 R CB 0.449 30.888 30.300 0.231 0.000 1.137 646 R HN 0.366 nan 8.270 nan 0.000 0.492 647 F N 2.530 122.558 119.950 0.130 0.000 2.438 647 F HA 0.202 4.732 4.527 0.004 0.000 0.356 647 F C 0.673 176.481 175.800 0.014 0.000 1.099 647 F CA 0.204 58.225 58.000 0.036 0.000 1.185 647 F CB 1.201 40.252 39.000 0.086 0.000 1.115 647 F HN 0.359 nan 8.300 nan 0.000 0.526 648 Q N 2.604 122.449 119.800 0.074 0.000 2.347 648 Q HA 0.635 4.978 4.340 0.004 0.000 0.271 648 Q C -1.208 174.808 176.000 0.026 0.000 1.064 648 Q CA -0.574 55.267 55.803 0.064 0.000 0.800 648 Q CB 2.089 30.843 28.738 0.027 0.000 1.304 648 Q HN 0.716 nan 8.270 nan 0.000 0.438 649 S N 2.710 118.474 115.700 0.106 0.000 2.552 649 S HA 0.504 4.977 4.470 0.004 0.000 0.272 649 S C -1.210 173.479 174.600 0.149 0.000 1.150 649 S CA -0.801 57.484 58.200 0.142 0.000 0.849 649 S CB 1.258 64.625 63.200 0.278 0.000 1.113 649 S HN 0.745 nan 8.310 nan 0.000 0.458 650 R N 1.095 121.675 120.500 0.133 0.000 2.861 650 R HA 0.332 4.675 4.340 0.004 0.000 0.268 650 R C 0.411 176.793 176.300 0.137 0.000 1.027 650 R CA 0.661 56.826 56.100 0.108 0.000 1.163 650 R CB 0.252 30.613 30.300 0.101 0.000 1.060 650 R HN 0.805 nan 8.270 nan 0.000 0.483 651 S N -0.844 114.885 115.700 0.049 0.000 2.949 651 S HA 0.262 4.735 4.470 0.004 0.000 0.246 651 S C 0.673 175.080 174.600 -0.322 0.000 0.899 651 S CA -0.208 57.989 58.200 -0.004 0.000 1.091 651 S CB 0.649 63.855 63.200 0.009 0.000 1.199 651 S HN 1.105 nan 8.310 nan 0.000 0.507 652 G N 3.004 111.541 108.800 -0.438 0.000 2.591 652 G HA2 -0.323 3.640 3.960 0.004 0.000 0.298 652 G HA3 -0.323 3.640 3.960 0.004 0.000 0.298 652 G C 0.126 174.778 174.900 -0.414 0.000 1.195 652 G CA 0.748 45.369 45.100 -0.799 0.000 0.989 652 G HN 0.491 nan 8.290 nan 0.000 0.551 653 D N 1.927 122.077 120.400 -0.417 0.000 2.349 653 D HA 0.418 5.060 4.640 0.004 0.000 0.214 653 D C 1.377 177.565 176.300 -0.187 0.000 1.063 653 D CA 0.746 54.612 54.000 -0.223 0.000 0.847 653 D CB 0.305 41.008 40.800 -0.162 0.000 0.933 653 D HN 0.747 nan 8.370 nan 0.000 0.513 654 A N 1.229 123.915 122.820 -0.223 0.000 2.351 654 A HA 0.152 4.474 4.320 0.004 0.000 0.257 654 A C 1.385 178.911 177.584 -0.097 0.000 1.087 654 A CA -0.333 51.624 52.037 -0.134 0.000 0.798 654 A CB 0.904 19.838 19.000 -0.110 0.000 1.033 654 A HN -0.009 nan 8.150 nan 0.000 0.488 655 M N 1.279 120.838 119.600 -0.069 0.000 2.117 655 M HA -0.039 4.444 4.480 0.004 0.000 0.262 655 M C 1.344 177.636 176.300 -0.013 0.000 1.065 655 M CA 2.722 57.994 55.300 -0.045 0.000 1.114 655 M CB -0.758 31.815 32.600 -0.045 0.000 1.361 655 M HN 1.652 nan 8.290 nan 0.000 0.408 656 G N -1.221 107.577 108.800 -0.004 0.000 2.184 656 G HA2 -0.212 3.750 3.960 0.004 0.000 0.206 656 G HA3 -0.212 3.750 3.960 0.004 0.000 0.206 656 G C 0.831 175.759 174.900 0.047 0.000 0.995 656 G CA 0.507 45.623 45.100 0.025 0.000 0.651 656 G HN 0.364 nan 8.290 nan 0.000 0.511 657 M N 0.683 120.306 119.600 0.039 0.000 2.073 657 M HA -0.092 4.390 4.480 0.004 0.000 0.258 657 M C 2.415 178.740 176.300 0.041 0.000 1.070 657 M CA 2.010 57.339 55.300 0.049 0.000 1.103 657 M CB -1.170 31.455 32.600 0.041 0.000 1.321 657 M HN 0.331 nan 8.290 nan 0.000 0.405 658 N N 0.208 118.923 118.700 0.025 0.000 2.069 658 N HA -0.171 4.571 4.740 0.004 0.000 0.191 658 N C 1.715 177.226 175.510 0.001 0.000 1.031 658 N CA 1.301 54.359 53.050 0.013 0.000 0.852 658 N CB -0.507 37.986 38.487 0.010 0.000 1.018 658 N HN 0.358 nan 8.380 nan 0.000 0.423 659 M N 0.829 120.436 119.600 0.012 0.000 2.086 659 M HA -0.108 4.375 4.480 0.004 0.000 0.261 659 M C 1.657 177.932 176.300 -0.042 0.000 1.067 659 M CA 1.305 56.602 55.300 -0.005 0.000 1.116 659 M CB -0.292 32.337 32.600 0.049 0.000 1.348 659 M HN -0.015 nan 8.290 nan 0.000 0.407 660 I N 0.285 120.883 120.570 0.048 0.000 2.264 660 I HA -0.236 3.936 4.170 0.004 0.000 0.248 660 I C 2.322 178.465 176.117 0.043 0.000 1.111 660 I CA 1.264 62.648 61.300 0.140 0.000 1.382 660 I CB -1.502 36.634 38.000 0.226 0.000 1.060 660 I HN 0.308 nan 8.210 nan 0.000 0.418 661 S N 0.203 115.909 115.700 0.010 0.000 2.406 661 S HA -0.142 4.330 4.470 0.004 0.000 0.228 661 S C 2.004 176.552 174.600 -0.086 0.000 1.020 661 S CA 0.953 59.142 58.200 -0.018 0.000 0.965 661 S CB -0.038 63.165 63.200 0.004 0.000 0.798 661 S HN 0.384 nan 8.310 nan 0.000 0.488 662 K N 0.903 121.233 120.400 -0.117 0.000 2.062 662 K HA -0.011 4.312 4.320 0.004 0.000 0.205 662 K C 2.261 178.700 176.600 -0.269 0.000 1.051 662 K CA 0.996 57.191 56.287 -0.152 0.000 0.941 662 K CB -0.434 31.992 32.500 -0.124 0.000 0.719 662 K HN 0.373 nan 8.250 nan 0.000 0.440 663 G N -0.323 108.184 108.800 -0.488 0.000 2.432 663 G HA2 -0.204 3.759 3.960 0.004 0.000 0.219 663 G HA3 -0.204 3.759 3.960 0.004 0.000 0.219 663 G C 1.386 175.967 174.900 -0.531 0.000 1.135 663 G CA 1.234 45.738 45.100 -0.994 0.000 0.767 663 G HN 0.271 nan 8.290 nan 0.000 0.550 664 T N 0.498 114.875 114.554 -0.294 0.000 2.770 664 T HA -0.021 4.332 4.350 0.004 0.000 0.263 664 T C 2.166 176.689 174.700 -0.296 0.000 1.039 664 T CA 1.276 63.121 62.100 -0.425 0.000 1.142 664 T CB -0.120 68.536 68.868 -0.354 0.000 0.868 664 T HN 0.403 nan 8.240 nan 0.000 0.435 665 E N 0.612 120.710 120.200 -0.171 0.000 2.085 665 E HA -0.184 4.168 4.350 0.004 0.000 0.194 665 E C 2.260 178.824 176.600 -0.060 0.000 0.994 665 E CA 1.165 57.510 56.400 -0.092 0.000 0.801 665 E CB -0.054 29.603 29.700 -0.073 0.000 0.743 665 E HN 0.204 nan 8.360 nan 0.000 0.453 666 K N 0.579 120.933 120.400 -0.077 0.000 2.057 666 K HA -0.069 4.254 4.320 0.004 0.000 0.206 666 K C 1.846 178.472 176.600 0.043 0.000 1.050 666 K CA 1.151 57.421 56.287 -0.028 0.000 0.935 666 K CB -0.199 32.265 32.500 -0.059 0.000 0.715 666 K HN 0.099 nan 8.250 nan 0.000 0.439 667 A N 0.591 123.446 122.820 0.059 0.000 1.908 667 A HA -0.140 4.183 4.320 0.004 0.000 0.218 667 A C 2.105 179.820 177.584 0.219 0.000 1.181 667 A CA 1.585 53.743 52.037 0.202 0.000 0.627 667 A CB -0.669 18.511 19.000 0.299 0.000 0.818 667 A HN 0.310 nan 8.150 nan 0.000 0.445 668 L N -0.968 120.332 121.223 0.127 0.000 2.131 668 L HA -0.089 4.253 4.340 0.004 0.000 0.206 668 L C 2.793 179.768 176.870 0.176 0.000 1.087 668 L CA 1.118 56.061 54.840 0.171 0.000 0.767 668 L CB -0.425 41.700 42.059 0.111 0.000 0.917 668 L HN 0.298 nan 8.230 nan 0.000 0.441 669 S N -0.032 115.735 115.700 0.112 0.000 2.383 669 S HA -0.221 4.252 4.470 0.004 0.000 0.229 669 S C 1.971 176.664 174.600 0.156 0.000 1.030 669 S CA 1.516 59.771 58.200 0.091 0.000 1.002 669 S CB -0.130 63.087 63.200 0.028 0.000 0.829 669 S HN 0.209 nan 8.310 nan 0.000 0.467 670 K N 1.492 122.002 120.400 0.183 0.000 2.057 670 K HA 0.059 4.382 4.320 0.004 0.000 0.206 670 K C 1.874 178.675 176.600 0.335 0.000 1.050 670 K CA 0.890 57.325 56.287 0.247 0.000 0.935 670 K CB -0.795 31.858 32.500 0.255 0.000 0.715 670 K HN 0.242 nan 8.250 nan 0.000 0.439 671 L N 0.775 122.183 121.223 0.308 0.000 2.083 671 L HA -0.158 4.184 4.340 0.004 0.000 0.209 671 L C 2.282 179.322 176.870 0.283 0.000 1.083 671 L CA 1.935 56.943 54.840 0.280 0.000 0.752 671 L CB -0.827 41.385 42.059 0.256 0.000 0.899 671 L HN 0.458 nan 8.230 nan 0.000 0.433 672 H N -0.061 119.104 119.070 0.158 0.000 2.421 672 H HA -0.135 4.424 4.556 0.004 0.000 0.298 672 H C 1.944 177.301 175.328 0.050 0.000 1.087 672 H CA 1.804 57.916 56.048 0.106 0.000 1.330 672 H CB 0.321 30.123 29.762 0.067 0.000 1.388 672 H HN 0.547 nan 8.280 nan 0.000 0.526 673 E N -0.593 119.730 120.200 0.204 0.000 2.153 673 E HA -0.184 4.169 4.350 0.004 0.000 0.194 673 E C 1.634 178.115 176.600 -0.200 0.000 0.988 673 E CA 0.999 57.407 56.400 0.013 0.000 0.811 673 E CB -0.031 29.646 29.700 -0.039 0.000 0.746 673 E HN 0.547 nan 8.360 nan 0.000 0.466 674 Y N -1.299 118.862 120.300 -0.232 0.000 2.475 674 Y HA 0.043 4.597 4.550 0.005 0.000 0.289 674 Y C 0.399 175.713 175.900 -0.976 0.000 1.121 674 Y CA 0.475 58.198 58.100 -0.628 0.000 1.257 674 Y CB 0.509 38.395 38.460 -0.957 0.000 1.026 674 Y HN -0.096 nan 8.280 nan 0.000 0.555 675 F N 0.402 120.253 119.950 -0.164 0.000 2.710 675 F HA 0.335 4.865 4.527 0.004 0.000 0.345 675 F C -2.044 173.555 175.800 -0.336 0.000 1.362 675 F CA -2.173 55.688 58.000 -0.231 0.000 1.175 675 F CB 1.118 39.963 39.000 -0.258 0.000 1.561 675 F HN -0.178 nan 8.300 nan 0.000 0.593 676 P HA -0.114 nan 4.420 nan 0.000 0.230 676 P C 0.930 178.080 177.300 -0.250 0.000 1.158 676 P CA 1.178 64.127 63.100 -0.252 0.000 0.769 676 P CB 0.443 32.118 31.700 -0.041 0.000 0.807 677 E N -0.701 119.414 120.200 -0.142 0.000 2.435 677 E HA 0.025 4.378 4.350 0.004 0.000 0.195 677 E C 1.109 177.638 176.600 -0.117 0.000 1.029 677 E CA -0.060 56.288 56.400 -0.087 0.000 0.865 677 E CB -0.392 29.288 29.700 -0.033 0.000 0.833 677 E HN 0.385 nan 8.360 nan 0.000 0.510 678 M N 1.609 121.082 119.600 -0.212 0.000 2.228 678 M HA -0.019 4.463 4.480 0.004 0.000 0.351 678 M C 0.029 176.275 176.300 -0.089 0.000 1.233 678 M CA 0.250 55.450 55.300 -0.166 0.000 1.129 678 M CB 0.567 33.063 32.600 -0.173 0.000 1.604 678 M HN -0.173 nan 8.290 nan 0.000 0.457 679 Q N 5.300 125.088 119.800 -0.019 0.000 2.316 679 Q HA 0.463 4.805 4.340 0.004 0.000 0.264 679 Q C -1.715 174.306 176.000 0.035 0.000 0.987 679 Q CA -0.623 55.203 55.803 0.038 0.000 0.852 679 Q CB 1.298 30.044 28.738 0.012 0.000 1.287 679 Q HN 0.845 nan 8.270 nan 0.000 0.448 680 I N 5.657 126.270 120.570 0.071 0.000 2.281 680 I HA 0.036 4.209 4.170 0.004 0.000 0.293 680 I C 0.681 176.812 176.117 0.024 0.000 1.085 680 I CA -0.298 61.031 61.300 0.049 0.000 1.257 680 I CB 0.962 39.005 38.000 0.072 0.000 1.430 680 I HN 0.783 nan 8.210 nan 0.000 0.489 681 L N 6.994 128.217 121.223 -0.000 0.000 2.072 681 L HA 0.284 4.627 4.340 0.004 0.000 0.205 681 L C 0.813 177.691 176.870 0.014 0.000 1.079 681 L CA 1.232 56.072 54.840 -0.001 0.000 0.752 681 L CB 0.047 42.092 42.059 -0.024 0.000 0.906 681 L HN 0.644 nan 8.230 nan 0.000 0.436 682 A N -2.189 120.643 122.820 0.021 0.000 2.513 682 A HA 0.413 4.735 4.320 0.004 0.000 0.296 682 A C 0.282 177.899 177.584 0.055 0.000 1.052 682 A CA 0.109 52.170 52.037 0.040 0.000 0.714 682 A CB 0.608 19.640 19.000 0.053 0.000 1.279 682 A HN -0.077 nan 8.150 nan 0.000 0.397 683 V N 1.716 121.661 119.914 0.051 0.000 2.720 683 V HA 0.010 4.133 4.120 0.004 0.000 0.256 683 V C 0.966 177.115 176.094 0.092 0.000 1.082 683 V CA 2.682 65.016 62.300 0.057 0.000 1.101 683 V CB 0.112 31.954 31.823 0.032 0.000 0.693 683 V HN 1.119 nan 8.190 nan 0.000 0.479 684 S N -0.433 115.326 115.700 0.098 0.000 2.640 684 S HA 0.624 5.096 4.470 0.004 0.000 0.320 684 S C 0.500 175.192 174.600 0.153 0.000 1.097 684 S CA -0.036 58.244 58.200 0.134 0.000 1.092 684 S CB 1.188 64.455 63.200 0.112 0.000 0.988 684 S HN 0.501 nan 8.310 nan 0.000 0.470 685 G N 3.191 112.123 108.800 0.220 0.000 3.702 685 G HA2 0.195 4.157 3.960 0.004 0.000 0.288 685 G HA3 0.195 4.157 3.960 0.004 0.000 0.288 685 G C 0.420 175.513 174.900 0.323 0.000 1.193 685 G CA -0.595 44.676 45.100 0.286 0.000 0.952 685 G HN 0.819 nan 8.290 nan 0.000 0.544 686 N N -1.452 117.387 118.700 0.233 0.000 2.753 686 N HA -0.240 4.503 4.740 0.004 0.000 0.251 686 N C 0.341 175.989 175.510 0.230 0.000 1.097 686 N CA 0.801 53.962 53.050 0.185 0.000 0.786 686 N CB -1.480 37.087 38.487 0.134 0.000 1.137 686 N HN 0.536 nan 8.380 nan 0.000 0.566 687 Y N -0.428 119.953 120.300 0.135 0.000 2.457 687 Y HA 0.232 4.786 4.550 0.006 0.000 0.263 687 Y C 1.717 177.692 175.900 0.124 0.000 1.164 687 Y CA -0.108 58.061 58.100 0.115 0.000 1.274 687 Y CB -0.008 38.573 38.460 0.202 0.000 1.097 687 Y HN 0.358 nan 8.280 nan 0.000 0.523 688 C N -0.866 118.508 119.300 0.123 0.000 2.442 688 C HA -0.054 4.409 4.460 0.004 0.000 0.279 688 C C 1.187 176.164 174.990 -0.023 0.000 1.237 688 C CA 1.019 60.078 59.018 0.067 0.000 1.722 688 C CB -1.215 26.589 27.740 0.107 0.000 2.056 688 C HN 0.318 nan 8.230 nan 0.000 0.469 689 T N 0.832 115.377 114.554 -0.014 0.000 2.824 689 T HA 0.396 4.748 4.350 0.004 0.000 0.280 689 T C -1.038 173.688 174.700 0.043 0.000 0.995 689 T CA 0.086 62.204 62.100 0.029 0.000 1.009 689 T CB 1.403 70.281 68.868 0.017 0.000 0.955 689 T HN 0.322 nan 8.240 nan 0.000 0.452 690 D N 2.041 122.476 120.400 0.059 0.000 2.280 690 D HA 0.314 4.956 4.640 0.004 0.000 0.236 690 D C 0.024 176.354 176.300 0.049 0.000 1.082 690 D CA -0.464 53.570 54.000 0.057 0.000 0.834 690 D CB 0.427 41.266 40.800 0.065 0.000 1.100 690 D HN 0.500 nan 8.370 nan 0.000 0.486 691 K N 0.858 121.284 120.400 0.044 0.000 3.209 691 K HA -0.234 4.089 4.320 0.004 0.000 0.289 691 K C -0.611 176.005 176.600 0.026 0.000 1.191 691 K CA 0.767 57.075 56.287 0.036 0.000 0.851 691 K CB -0.993 31.530 32.500 0.039 0.000 1.242 691 K HN 0.331 nan 8.250 nan 0.000 0.480 692 K N 0.113 120.528 120.400 0.024 0.000 2.426 692 K HA 0.381 4.703 4.320 0.004 0.000 0.251 692 K C -2.687 173.917 176.600 0.008 0.000 0.941 692 K CA -2.092 54.204 56.287 0.015 0.000 0.808 692 K CB 1.444 33.957 32.500 0.022 0.000 1.265 692 K HN -0.227 nan 8.250 nan 0.000 0.432 693 P HA 0.255 nan 4.420 nan 0.000 0.268 693 P C -1.369 175.925 177.300 -0.009 0.000 1.204 693 P CA -0.350 62.739 63.100 -0.018 0.000 0.768 693 P CB 0.977 32.652 31.700 -0.042 0.000 0.842 694 A N 2.037 124.856 122.820 -0.002 0.000 2.547 694 A HA 0.537 4.860 4.320 0.004 0.000 0.298 694 A C 0.732 178.336 177.584 0.034 0.000 1.062 694 A CA -0.088 51.953 52.037 0.007 0.000 0.748 694 A CB 0.856 19.859 19.000 0.004 0.000 1.288 694 A HN 0.390 nan 8.150 nan 0.000 0.396 695 A N 1.856 124.698 122.820 0.037 0.000 2.015 695 A HA -0.003 4.319 4.320 0.004 0.000 0.219 695 A C 1.741 179.391 177.584 0.110 0.000 1.163 695 A CA 1.702 53.797 52.037 0.097 0.000 0.646 695 A CB -0.519 18.528 19.000 0.077 0.000 0.806 695 A HN 1.315 nan 8.150 nan 0.000 0.448 696 I N -0.189 120.389 120.570 0.014 0.000 2.286 696 I HA -0.267 3.905 4.170 0.004 0.000 0.248 696 I C 1.805 177.887 176.117 -0.058 0.000 1.115 696 I CA 1.529 62.784 61.300 -0.075 0.000 1.392 696 I CB -0.156 37.707 38.000 -0.230 0.000 1.065 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.518 119.219 118.700 0.002 0.000 2.142 697 N HA -0.249 4.494 4.740 0.004 0.000 0.186 697 N C 1.500 177.069 175.510 0.098 0.000 1.023 697 N CA 1.418 54.486 53.050 0.030 0.000 0.852 697 N CB -0.657 37.862 38.487 0.055 0.000 0.998 697 N HN 0.611 nan 8.380 nan 0.000 0.424 698 W N 1.481 122.755 121.300 -0.044 0.000 2.363 698 W HA -0.073 4.596 4.660 0.014 0.000 0.296 698 W C 1.348 177.844 176.519 -0.038 0.000 1.212 698 W CA 0.881 58.211 57.345 -0.025 0.000 1.260 698 W CB -0.030 29.430 29.460 0.000 0.000 1.131 698 W HN 0.008 nan 8.180 nan 0.000 0.530 699 I N 0.031 120.601 120.570 0.000 0.000 2.628 699 I HA -0.143 4.030 4.170 0.004 0.000 0.255 699 I C 2.149 178.169 176.117 -0.163 0.000 1.119 699 I CA 0.804 62.035 61.300 -0.115 0.000 1.448 699 I CB -0.397 37.596 38.000 -0.010 0.000 1.133 699 I HN -0.258 nan 8.210 nan 0.000 0.438 700 E N 1.010 121.118 120.200 -0.152 0.000 2.340 700 E HA 0.214 4.567 4.350 0.004 0.000 0.194 700 E C 0.968 177.483 176.600 -0.142 0.000 0.996 700 E CA 0.622 56.914 56.400 -0.180 0.000 0.869 700 E CB 0.196 29.744 29.700 -0.252 0.000 0.835 700 E HN 0.372 nan 8.360 nan 0.000 0.493 701 G N 1.607 110.337 108.800 -0.118 0.000 2.733 701 G HA2 -0.233 3.730 3.960 0.004 0.000 0.686 701 G HA3 -0.233 3.730 3.960 0.004 0.000 0.686 701 G C -0.525 174.343 174.900 -0.054 0.000 1.373 701 G CA -0.103 44.946 45.100 -0.086 0.000 0.838 701 G HN 0.200 nan 8.290 nan 0.000 0.588 702 R N 0.683 121.170 120.500 -0.022 0.000 2.566 702 R HA 0.599 4.942 4.340 0.004 0.000 0.271 702 R C 1.081 177.390 176.300 0.015 0.000 1.071 702 R CA 0.737 56.837 56.100 -0.000 0.000 0.915 702 R CB 1.202 31.509 30.300 0.012 0.000 1.228 702 R HN 2.759 nan 8.270 nan 0.000 0.449 703 G N 3.368 112.181 108.800 0.021 0.000 2.591 703 G HA2 -0.299 3.664 3.960 0.004 0.000 0.298 703 G HA3 -0.299 3.664 3.960 0.004 0.000 0.298 703 G C -1.049 173.855 174.900 0.007 0.000 1.195 703 G CA 0.157 45.270 45.100 0.021 0.000 0.989 703 G HN 0.494 nan 8.290 nan 0.000 0.551 704 K N 1.206 121.610 120.400 0.007 0.000 2.183 704 K HA 0.583 4.906 4.320 0.004 0.000 0.274 704 K C -0.565 176.028 176.600 -0.012 0.000 1.009 704 K CA -0.284 56.000 56.287 -0.005 0.000 0.888 704 K CB 1.684 34.180 32.500 -0.006 0.000 1.078 704 K HN 0.407 nan 8.250 nan 0.000 0.459 705 S N 1.725 117.408 115.700 -0.029 0.000 2.429 705 S HA 0.462 4.935 4.470 0.004 0.000 0.302 705 S C -0.136 174.437 174.600 -0.044 0.000 1.115 705 S CA -0.788 57.383 58.200 -0.048 0.000 1.095 705 S CB 1.075 64.230 63.200 -0.075 0.000 0.987 705 S HN 0.284 nan 8.310 nan 0.000 0.474 706 V N 3.240 123.129 119.914 -0.041 0.000 2.876 706 V HA 0.678 4.801 4.120 0.004 0.000 0.312 706 V C -0.556 175.516 176.094 -0.036 0.000 1.085 706 V CA -0.760 61.520 62.300 -0.033 0.000 0.945 706 V CB 2.123 33.932 31.823 -0.024 0.000 1.017 706 V HN 0.597 nan 8.190 nan 0.000 0.428 707 V N 3.220 123.118 119.914 -0.028 0.000 2.709 707 V HA 0.749 4.872 4.120 0.004 0.000 0.308 707 V C -0.937 175.150 176.094 -0.012 0.000 1.062 707 V CA -0.218 62.069 62.300 -0.022 0.000 0.901 707 V CB 1.820 33.632 31.823 -0.019 0.000 1.003 707 V HN 1.123 nan 8.190 nan 0.000 0.425 708 C N 5.906 125.196 119.300 -0.016 0.000 2.802 708 C HA 0.961 5.423 4.460 0.004 0.000 0.307 708 C C -0.681 174.289 174.990 -0.033 0.000 1.222 708 C CA 0.019 59.027 59.018 -0.017 0.000 1.580 708 C CB 1.453 29.179 27.740 -0.023 0.000 2.119 708 C HN 1.120 nan 8.230 nan 0.000 0.479 709 E N 2.853 123.036 120.200 -0.028 0.000 2.454 709 E HA 0.828 5.181 4.350 0.004 0.000 0.279 709 E C -1.353 175.220 176.600 -0.045 0.000 1.029 709 E CA -0.785 55.570 56.400 -0.075 0.000 0.831 709 E CB 1.811 31.530 29.700 0.033 0.000 1.405 709 E HN 1.306 nan 8.360 nan 0.000 0.463 710 A N 0.286 123.055 122.820 -0.085 0.000 2.581 710 A HA 0.506 4.829 4.320 0.004 0.000 0.294 710 A C -1.821 175.772 177.584 0.016 0.000 1.035 710 A CA -0.620 51.410 52.037 -0.010 0.000 0.684 710 A CB 1.613 20.599 19.000 -0.023 0.000 1.282 710 A HN 0.401 nan 8.150 nan 0.000 0.417 711 V N 2.841 122.802 119.914 0.078 0.000 2.407 711 V HA 0.422 4.545 4.120 0.004 0.000 0.291 711 V C -0.705 175.422 176.094 0.056 0.000 1.018 711 V CA -0.480 61.884 62.300 0.106 0.000 0.842 711 V CB 1.396 33.302 31.823 0.138 0.000 0.996 711 V HN 0.651 nan 8.190 nan 0.000 0.426 712 I N 6.878 127.473 120.570 0.042 0.000 2.297 712 I HA 0.379 4.552 4.170 0.004 0.000 0.291 712 I C -2.267 173.870 176.117 0.032 0.000 1.033 712 I CA -2.817 58.500 61.300 0.029 0.000 1.253 712 I CB 1.028 39.039 38.000 0.017 0.000 1.396 712 I HN 0.325 nan 8.210 nan 0.000 0.476 713 P HA 0.018 nan 4.420 nan 0.000 0.267 713 P C 0.781 178.093 177.300 0.022 0.000 1.201 713 P CA 0.133 63.248 63.100 0.026 0.000 0.775 713 P CB 0.849 32.561 31.700 0.021 0.000 0.854 714 A N 3.472 126.304 122.820 0.020 0.000 1.917 714 A HA -0.267 4.055 4.320 0.004 0.000 0.219 714 A C 2.099 179.691 177.584 0.013 0.000 1.182 714 A CA 2.141 54.188 52.037 0.017 0.000 0.633 714 A CB -1.176 17.832 19.000 0.015 0.000 0.819 714 A HN 0.618 nan 8.150 nan 0.000 0.448 715 K N -0.377 120.030 120.400 0.012 0.000 2.063 715 K HA -0.121 4.202 4.320 0.004 0.000 0.208 715 K C 1.714 178.321 176.600 0.010 0.000 1.048 715 K CA 1.838 58.131 56.287 0.010 0.000 0.928 715 K CB -0.296 32.210 32.500 0.010 0.000 0.713 715 K HN 0.226 nan 8.250 nan 0.000 0.442 716 V N 0.642 120.563 119.914 0.012 0.000 2.358 716 V HA -0.195 3.928 4.120 0.004 0.000 0.246 716 V C 2.309 178.410 176.094 0.012 0.000 1.047 716 V CA 1.404 63.712 62.300 0.012 0.000 1.035 716 V CB -0.078 31.754 31.823 0.014 0.000 0.658 716 V HN 0.180 nan 8.190 nan 0.000 0.452 717 V N -0.069 119.852 119.914 0.013 0.000 2.332 717 V HA -0.284 3.838 4.120 0.004 0.000 0.248 717 V C 2.613 178.712 176.094 0.009 0.000 1.055 717 V CA 2.103 64.410 62.300 0.012 0.000 1.038 717 V CB -0.801 31.030 31.823 0.013 0.000 0.651 717 V HN 0.460 nan 8.190 nan 0.000 0.450 718 R N -0.269 120.237 120.500 0.009 0.000 2.070 718 R HA -0.152 4.191 4.340 0.004 0.000 0.233 718 R C 2.393 178.696 176.300 0.006 0.000 1.137 718 R CA 1.895 57.999 56.100 0.006 0.000 0.945 718 R CB -0.264 30.040 30.300 0.006 0.000 0.845 718 R HN 0.626 nan 8.270 nan 0.000 0.430 719 E N -0.288 119.916 120.200 0.006 0.000 2.076 719 E HA -0.093 4.259 4.350 0.004 0.000 0.190 719 E C 2.061 178.665 176.600 0.007 0.000 0.979 719 E CA 1.035 57.439 56.400 0.006 0.000 0.807 719 E CB 0.189 29.893 29.700 0.006 0.000 0.761 719 E HN 0.081 nan 8.360 nan 0.000 0.454 720 V N 1.111 121.030 119.914 0.009 0.000 2.331 720 V HA -0.131 3.991 4.120 0.004 0.000 0.242 720 V C 2.052 178.152 176.094 0.010 0.000 1.034 720 V CA 1.237 63.543 62.300 0.010 0.000 1.027 720 V CB -0.179 31.651 31.823 0.012 0.000 0.667 720 V HN 0.215 nan 8.190 nan 0.000 0.457 721 L N -0.491 120.738 121.223 0.009 0.000 2.567 721 L HA 0.208 4.550 4.340 0.004 0.000 0.225 721 L C 0.753 177.627 176.870 0.006 0.000 1.119 721 L CA 0.045 54.891 54.840 0.009 0.000 0.871 721 L CB -0.057 42.007 42.059 0.009 0.000 1.036 721 L HN 0.247 nan 8.230 nan 0.000 0.459 722 K N 0.389 120.792 120.400 0.005 0.000 3.129 722 K HA -0.173 4.150 4.320 0.004 0.000 0.273 722 K C 0.164 176.764 176.600 0.002 0.000 1.123 722 K CA 1.012 57.300 56.287 0.003 0.000 0.800 722 K CB -2.310 30.192 32.500 0.002 0.000 1.238 722 K HN 0.467 nan 8.250 nan 0.000 0.492 723 T N -1.341 113.215 114.554 0.003 0.000 2.645 723 T HA 0.529 4.882 4.350 0.004 0.000 0.300 723 T C -1.159 173.544 174.700 0.005 0.000 1.210 723 T CA 0.260 62.362 62.100 0.003 0.000 1.034 723 T CB 1.745 70.615 68.868 0.004 0.000 1.537 723 T HN 0.241 nan 8.240 nan 0.000 0.492 724 T N -0.830 113.728 114.554 0.006 0.000 2.940 724 T HA 0.470 4.823 4.350 0.004 0.000 0.288 724 T C 1.216 175.923 174.700 0.011 0.000 1.033 724 T CA -0.211 61.894 62.100 0.009 0.000 1.033 724 T CB 1.072 69.944 68.868 0.008 0.000 1.079 724 T HN 0.478 nan 8.240 nan 0.000 0.496 725 T N 0.598 115.161 114.554 0.015 0.000 2.720 725 T HA -0.138 4.214 4.350 0.004 0.000 0.268 725 T C 1.681 176.393 174.700 0.019 0.000 1.037 725 T CA 1.938 64.050 62.100 0.020 0.000 1.144 725 T CB -0.441 68.442 68.868 0.026 0.000 0.864 725 T HN 0.871 nan 8.240 nan 0.000 0.444 726 E N 0.778 120.988 120.200 0.017 0.000 2.058 726 E HA -0.175 4.177 4.350 0.004 0.000 0.194 726 E C 2.325 178.934 176.600 0.014 0.000 0.997 726 E CA 1.243 57.652 56.400 0.015 0.000 0.801 726 E CB -0.227 29.480 29.700 0.012 0.000 0.746 726 E HN 0.492 nan 8.360 nan 0.000 0.450 727 A N 0.616 123.443 122.820 0.011 0.000 1.968 727 A HA -0.096 4.226 4.320 0.004 0.000 0.217 727 A C 2.190 179.779 177.584 0.010 0.000 1.169 727 A CA 1.230 53.273 52.037 0.009 0.000 0.638 727 A CB -0.395 18.609 19.000 0.006 0.000 0.812 727 A HN 0.313 nan 8.150 nan 0.000 0.446 728 M N -0.753 118.854 119.600 0.011 0.000 2.132 728 M HA -0.084 4.399 4.480 0.004 0.000 0.263 728 M C 2.009 178.318 176.300 0.015 0.000 1.065 728 M CA 1.485 56.792 55.300 0.011 0.000 1.122 728 M CB -0.430 32.176 32.600 0.011 0.000 1.365 728 M HN 0.416 nan 8.290 nan 0.000 0.411 729 I N -0.376 120.205 120.570 0.019 0.000 2.252 729 I HA -0.268 3.904 4.170 0.004 0.000 0.245 729 I C 2.424 178.555 176.117 0.022 0.000 1.102 729 I CA 1.258 62.573 61.300 0.024 0.000 1.385 729 I CB -0.459 37.559 38.000 0.029 0.000 1.064 729 I HN 0.352 nan 8.210 nan 0.000 0.414 730 E N 0.839 121.050 120.200 0.018 0.000 2.085 730 E HA -0.204 4.148 4.350 0.004 0.000 0.194 730 E C 2.296 178.905 176.600 0.015 0.000 0.994 730 E CA 1.541 57.950 56.400 0.016 0.000 0.801 730 E CB 0.168 29.875 29.700 0.012 0.000 0.743 730 E HN 0.282 nan 8.360 nan 0.000 0.453 731 V N 1.139 121.060 119.914 0.013 0.000 2.358 731 V HA -0.220 3.903 4.120 0.004 0.000 0.246 731 V C 2.169 178.273 176.094 0.016 0.000 1.047 731 V CA 1.954 64.260 62.300 0.010 0.000 1.035 731 V CB -0.725 31.100 31.823 0.004 0.000 0.658 731 V HN 0.317 nan 8.190 nan 0.000 0.452 732 N N 0.269 118.981 118.700 0.021 0.000 2.142 732 N HA -0.104 4.639 4.740 0.004 0.000 0.186 732 N C 1.683 177.217 175.510 0.040 0.000 1.023 732 N CA 1.450 54.519 53.050 0.030 0.000 0.852 732 N CB -0.197 38.308 38.487 0.030 0.000 0.998 732 N HN 0.441 nan 8.380 nan 0.000 0.424 733 I N 0.402 120.994 120.570 0.036 0.000 2.127 733 I HA -0.272 3.900 4.170 0.004 0.000 0.241 733 I C 1.432 177.574 176.117 0.041 0.000 1.075 733 I CA 1.111 62.434 61.300 0.039 0.000 1.334 733 I CB -0.300 37.718 38.000 0.030 0.000 1.040 733 I HN 0.293 nan 8.210 nan 0.000 0.405 734 N N 0.222 118.940 118.700 0.030 0.000 2.424 734 N HA -0.084 4.658 4.740 0.004 0.000 0.178 734 N C 1.620 177.143 175.510 0.022 0.000 1.060 734 N CA 0.558 53.623 53.050 0.025 0.000 0.901 734 N CB 0.335 38.832 38.487 0.017 0.000 0.979 734 N HN 0.453 nan 8.380 nan 0.000 0.451 735 K N 0.922 121.335 120.400 0.022 0.000 2.157 735 K HA 0.110 4.433 4.320 0.004 0.000 0.207 735 K C 1.127 177.744 176.600 0.028 0.000 1.030 735 K CA 0.442 56.737 56.287 0.014 0.000 0.965 735 K CB 0.186 32.689 32.500 0.004 0.000 0.877 735 K HN -0.150 nan 8.250 nan 0.000 0.460 736 N N 0.808 119.539 118.700 0.052 0.000 2.409 736 N HA -0.004 4.739 4.740 0.004 0.000 0.179 736 N C 1.687 177.317 175.510 0.199 0.000 1.032 736 N CA 0.797 53.902 53.050 0.092 0.000 0.898 736 N CB 0.164 38.708 38.487 0.094 0.000 0.971 736 N HN 0.239 nan 8.380 nan 0.000 0.441 737 L N -0.818 120.508 121.223 0.171 0.000 2.416 737 L HA 0.136 4.478 4.340 0.004 0.000 0.188 737 L C 2.020 178.999 176.870 0.182 0.000 1.145 737 L CA 0.313 55.290 54.840 0.227 0.000 0.826 737 L CB -0.653 41.469 42.059 0.105 0.000 1.064 737 L HN -0.162 nan 8.230 nan 0.000 0.490 738 V N 0.717 120.688 119.914 0.096 0.000 2.358 738 V HA -0.153 3.970 4.120 0.004 0.000 0.246 738 V C 2.595 178.716 176.094 0.044 0.000 1.047 738 V CA 2.025 64.364 62.300 0.066 0.000 1.035 738 V CB -1.350 30.497 31.823 0.040 0.000 0.658 738 V HN 0.588 nan 8.190 nan 0.000 0.452 739 G N -0.379 108.438 108.800 0.028 0.000 2.433 739 G HA2 -0.237 3.726 3.960 0.004 0.000 0.216 739 G HA3 -0.237 3.726 3.960 0.004 0.000 0.216 739 G C 1.850 176.727 174.900 -0.038 0.000 1.186 739 G CA 1.146 46.242 45.100 -0.005 0.000 0.779 739 G HN 0.497 nan 8.290 nan 0.000 0.543 740 S N 1.045 116.707 115.700 -0.063 0.000 2.383 740 S HA -0.051 4.422 4.470 0.004 0.000 0.229 740 S C 2.735 177.232 174.600 -0.172 0.000 1.030 740 S CA 1.257 59.333 58.200 -0.208 0.000 1.002 740 S CB -0.344 62.596 63.200 -0.432 0.000 0.829 740 S HN 0.604 nan 8.310 nan 0.000 0.467 741 A N 1.634 124.457 122.820 0.004 0.000 1.898 741 A HA -0.048 4.275 4.320 0.004 0.000 0.216 741 A C 2.058 179.642 177.584 -0.000 0.000 1.181 741 A CA 1.340 53.412 52.037 0.058 0.000 0.620 741 A CB -0.468 18.608 19.000 0.127 0.000 0.819 741 A HN 0.365 nan 8.150 nan 0.000 0.442 742 M N -0.258 119.338 119.600 -0.007 0.000 2.229 742 M HA -0.005 4.477 4.480 0.004 0.000 0.264 742 M C 2.225 178.504 176.300 -0.035 0.000 1.063 742 M CA 1.235 56.526 55.300 -0.015 0.000 1.114 742 M CB -1.541 31.052 32.600 -0.011 0.000 1.387 742 M HN 0.460 nan 8.290 nan 0.000 0.420 743 A N -0.438 122.347 122.820 -0.059 0.000 2.206 743 A HA 0.387 4.710 4.320 0.004 0.000 0.211 743 A C 1.506 179.038 177.584 -0.087 0.000 1.158 743 A CA 0.825 52.817 52.037 -0.075 0.000 0.761 743 A CB -0.887 18.055 19.000 -0.097 0.000 0.801 743 A HN 0.648 nan 8.150 nan 0.000 0.473 744 G N -0.283 108.467 108.800 -0.084 0.000 2.289 744 G HA2 -0.160 3.803 3.960 0.004 0.000 0.280 744 G HA3 -0.160 3.803 3.960 0.004 0.000 0.280 744 G C 0.135 174.954 174.900 -0.134 0.000 1.089 744 G CA 0.508 45.559 45.100 -0.082 0.000 0.939 744 G HN 0.998 nan 8.290 nan 0.000 0.499 745 S N -0.364 115.207 115.700 -0.216 0.000 2.525 745 S HA 0.709 5.181 4.470 0.004 0.000 0.278 745 S C 0.615 175.003 174.600 -0.353 0.000 1.234 745 S CA -0.857 57.138 58.200 -0.341 0.000 1.058 745 S CB 0.346 63.216 63.200 -0.550 0.000 0.983 745 S HN 0.388 nan 8.310 nan 0.000 0.495 746 I N 4.594 124.963 120.570 -0.335 0.000 2.330 746 I HA 0.352 4.525 4.170 0.004 0.000 0.286 746 I C 1.327 177.070 176.117 -0.623 0.000 1.025 746 I CA 0.131 61.199 61.300 -0.386 0.000 1.197 746 I CB 0.153 38.008 38.000 -0.242 0.000 1.358 746 I HN 1.032 nan 8.210 nan 0.000 0.467 747 G N 4.848 113.033 108.800 -1.026 0.000 2.176 747 G HA2 -0.213 3.750 3.960 0.004 0.000 0.253 747 G HA3 -0.213 3.750 3.960 0.004 0.000 0.253 747 G C 0.791 175.301 174.900 -0.650 0.000 0.979 747 G CA 0.007 44.228 45.100 -1.466 0.000 0.641 747 G HN 0.877 nan 8.290 nan 0.000 0.530 748 G N -0.191 108.251 108.800 -0.598 0.000 4.294 748 G HA2 0.479 4.441 3.960 0.004 0.000 0.301 748 G HA3 0.479 4.441 3.960 0.004 0.000 0.301 748 G C 0.059 174.724 174.900 -0.392 0.000 1.321 748 G CA -0.478 44.388 45.100 -0.390 0.000 1.190 748 G HN 0.393 nan 8.290 nan 0.000 0.600 749 Y N 1.756 121.991 120.300 -0.109 0.000 2.826 749 Y HA 0.265 4.818 4.550 0.005 0.000 0.371 749 Y C 0.657 176.568 175.900 0.019 0.000 1.252 749 Y CA -0.853 57.230 58.100 -0.028 0.000 1.813 749 Y CB -0.317 38.153 38.460 0.016 0.000 1.913 749 Y HN 0.568 nan 8.280 nan 0.000 0.447 750 N N -1.826 116.920 118.700 0.077 0.000 2.927 750 N HA 0.625 5.368 4.740 0.004 0.000 0.248 750 N C -0.081 175.458 175.510 0.049 0.000 1.443 750 N CA -0.477 52.620 53.050 0.078 0.000 0.870 750 N CB 0.704 39.240 38.487 0.081 0.000 1.444 750 N HN -0.018 nan 8.380 nan 0.000 0.519 751 A N -0.158 122.710 122.820 0.081 0.000 1.862 751 A HA 0.092 4.415 4.320 0.004 0.000 0.211 751 A C 0.808 178.475 177.584 0.139 0.000 1.220 751 A CA 1.579 53.658 52.037 0.070 0.000 0.616 751 A CB -0.940 18.084 19.000 0.040 0.000 0.878 751 A HN 0.985 nan 8.150 nan 0.000 0.453 752 H N -4.646 114.411 119.070 -0.023 0.000 3.237 752 H HA 0.664 5.223 4.556 0.005 0.000 0.224 752 H C 0.788 176.096 175.328 -0.032 0.000 1.370 752 H CA 0.084 56.114 56.048 -0.030 0.000 1.112 752 H CB -0.095 29.652 29.762 -0.026 0.000 2.482 752 H HN 0.274 nan 8.280 nan 0.000 0.561 753 A N 1.280 124.075 122.820 -0.042 0.000 1.948 753 A HA -0.149 4.173 4.320 0.004 0.000 0.220 753 A C 2.540 180.035 177.584 -0.149 0.000 1.177 753 A CA 1.945 53.915 52.037 -0.112 0.000 0.636 753 A CB -0.850 18.126 19.000 -0.041 0.000 0.815 753 A HN 0.738 nan 8.150 nan 0.000 0.449 754 A N -0.076 122.678 122.820 -0.110 0.000 2.019 754 A HA -0.191 4.132 4.320 0.004 0.000 0.219 754 A C 1.924 179.427 177.584 -0.135 0.000 1.164 754 A CA 1.732 53.695 52.037 -0.123 0.000 0.644 754 A CB -0.581 18.369 19.000 -0.084 0.000 0.805 754 A HN 0.553 nan 8.150 nan 0.000 0.449 755 N N -0.020 118.597 118.700 -0.139 0.000 2.084 755 N HA -0.126 4.617 4.740 0.004 0.000 0.190 755 N C 1.470 176.887 175.510 -0.154 0.000 1.030 755 N CA 1.596 54.570 53.050 -0.128 0.000 0.849 755 N CB -0.398 38.021 38.487 -0.112 0.000 1.012 755 N HN 0.424 nan 8.380 nan 0.000 0.423 756 I N 0.359 120.795 120.570 -0.224 0.000 2.193 756 I HA -0.146 4.026 4.170 0.004 0.000 0.240 756 I C 2.281 178.324 176.117 -0.124 0.000 1.084 756 I CA 0.544 61.746 61.300 -0.164 0.000 1.365 756 I CB -0.719 37.171 38.000 -0.183 0.000 1.064 756 I HN -0.134 nan 8.210 nan 0.000 0.410 757 V N 0.311 120.118 119.914 -0.179 0.000 2.252 757 V HA -0.368 3.755 4.120 0.004 0.000 0.249 757 V C 2.495 178.405 176.094 -0.307 0.000 1.056 757 V CA 2.617 64.742 62.300 -0.293 0.000 1.022 757 V CB -1.182 30.386 31.823 -0.426 0.000 0.641 757 V HN 0.474 nan 8.190 nan 0.000 0.445 758 T N 0.068 114.490 114.554 -0.220 0.000 2.746 758 T HA -0.167 4.185 4.350 0.004 0.000 0.267 758 T C 2.019 176.716 174.700 -0.005 0.000 1.039 758 T CA 1.679 63.710 62.100 -0.115 0.000 1.142 758 T CB -0.440 68.378 68.868 -0.084 0.000 0.866 758 T HN 0.594 nan 8.240 nan 0.000 0.444 759 A N 1.116 123.927 122.820 -0.015 0.000 1.873 759 A HA 0.005 4.328 4.320 0.004 0.000 0.215 759 A C 2.284 179.900 177.584 0.053 0.000 1.186 759 A CA 1.196 53.242 52.037 0.015 0.000 0.616 759 A CB -0.761 18.235 19.000 -0.005 0.000 0.823 759 A HN 0.524 nan 8.150 nan 0.000 0.442 760 I N -1.920 118.693 120.570 0.071 0.000 2.286 760 I HA -0.265 3.907 4.170 0.004 0.000 0.248 760 I C 2.385 178.612 176.117 0.183 0.000 1.115 760 I CA 1.290 62.657 61.300 0.112 0.000 1.392 760 I CB -0.435 37.636 38.000 0.118 0.000 1.065 760 I HN 0.330 nan 8.210 nan 0.000 0.418 761 Y N 0.812 121.099 120.300 -0.021 0.000 2.163 761 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 761 Y C 2.449 178.344 175.900 -0.008 0.000 1.136 761 Y CA 1.108 59.198 58.100 -0.015 0.000 1.147 761 Y CB -0.569 37.883 38.460 -0.014 0.000 0.987 761 Y HN 0.074 nan 8.280 nan 0.000 0.509 762 I N -0.819 119.845 120.570 0.155 0.000 2.286 762 I HA -0.299 3.874 4.170 0.004 0.000 0.248 762 I C 2.465 178.612 176.117 0.049 0.000 1.115 762 I CA 1.161 62.510 61.300 0.082 0.000 1.392 762 I CB -0.558 37.480 38.000 0.063 0.000 1.065 762 I HN 0.137 nan 8.210 nan 0.000 0.418 763 A N -0.576 122.273 122.820 0.049 0.000 1.929 763 A HA -0.160 4.162 4.320 0.004 0.000 0.216 763 A C 2.017 179.608 177.584 0.012 0.000 1.176 763 A CA 1.230 53.284 52.037 0.029 0.000 0.628 763 A CB -0.695 18.323 19.000 0.030 0.000 0.816 763 A HN 0.555 nan 8.150 nan 0.000 0.444 764 C N -0.743 118.557 119.300 -0.000 0.000 2.778 764 C HA 0.514 4.976 4.460 0.004 0.000 0.294 764 C C 1.647 176.602 174.990 -0.059 0.000 1.331 764 C CA -0.211 58.787 59.018 -0.034 0.000 1.741 764 C CB -1.099 26.608 27.740 -0.055 0.000 2.106 764 C HN 1.028 nan 8.230 nan 0.000 0.603 765 G N 1.731 110.509 108.800 -0.037 0.000 2.221 765 G HA2 -0.187 3.775 3.960 0.004 0.000 0.265 765 G HA3 -0.187 3.775 3.960 0.004 0.000 0.265 765 G C -0.000 174.854 174.900 -0.076 0.000 1.041 765 G CA 0.122 45.200 45.100 -0.037 0.000 0.807 765 G HN 0.532 nan 8.290 nan 0.000 0.502 766 Q N -0.122 119.602 119.800 -0.127 0.000 2.237 766 Q HA 0.365 4.707 4.340 0.004 0.000 0.219 766 Q C -0.038 175.928 176.000 -0.056 0.000 0.999 766 Q CA -0.628 55.044 55.803 -0.219 0.000 0.959 766 Q CB 0.607 28.937 28.738 -0.679 0.000 1.173 766 Q HN 0.323 nan 8.270 nan 0.000 0.527 767 D N 0.132 120.520 120.400 -0.021 0.000 2.393 767 D HA 0.243 4.886 4.640 0.004 0.000 0.232 767 D C 0.291 176.702 176.300 0.185 0.000 1.192 767 D CA -0.108 53.934 54.000 0.069 0.000 0.882 767 D CB 0.854 41.688 40.800 0.056 0.000 1.038 767 D HN 0.525 nan 8.370 nan 0.000 0.499 768 A N 3.694 126.612 122.820 0.165 0.000 2.067 768 A HA -0.031 4.292 4.320 0.004 0.000 0.219 768 A C 2.037 179.683 177.584 0.103 0.000 1.158 768 A CA 1.425 53.570 52.037 0.180 0.000 0.661 768 A CB -0.155 18.911 19.000 0.111 0.000 0.801 768 A HN 0.603 nan 8.150 nan 0.000 0.452 769 A N -0.625 122.246 122.820 0.084 0.000 2.067 769 A HA -0.141 4.182 4.320 0.004 0.000 0.219 769 A C 1.903 179.521 177.584 0.056 0.000 1.158 769 A CA 1.271 53.339 52.037 0.053 0.000 0.661 769 A CB -0.401 18.627 19.000 0.046 0.000 0.801 769 A HN 0.649 nan 8.150 nan 0.000 0.452 770 Q N 0.293 120.155 119.800 0.102 0.000 2.482 770 Q HA -0.101 4.242 4.340 0.004 0.000 0.209 770 Q C 1.506 177.534 176.000 0.048 0.000 0.961 770 Q CA 0.567 56.436 55.803 0.110 0.000 0.945 770 Q CB -0.191 28.655 28.738 0.180 0.000 1.012 770 Q HN 0.898 nan 8.270 nan 0.000 0.515 771 N N 0.219 118.892 118.700 -0.046 0.000 2.364 771 N HA -0.133 4.610 4.740 0.004 0.000 0.183 771 N C 1.440 176.891 175.510 -0.098 0.000 1.022 771 N CA 0.907 53.844 53.050 -0.187 0.000 0.883 771 N CB -0.298 38.047 38.487 -0.237 0.000 0.965 771 N HN 0.054 nan 8.380 nan 0.000 0.438 772 V N 1.076 120.964 119.914 -0.043 0.000 2.231 772 V HA -0.212 3.910 4.120 0.004 0.000 0.250 772 V C 2.660 178.741 176.094 -0.021 0.000 1.058 772 V CA 2.407 64.689 62.300 -0.029 0.000 1.022 772 V CB -1.241 30.576 31.823 -0.010 0.000 0.640 772 V HN 0.617 nan 8.190 nan 0.000 0.445 773 G N -1.849 106.952 108.800 0.003 0.000 2.545 773 G HA2 -0.093 3.869 3.960 0.004 0.000 0.212 773 G HA3 -0.093 3.869 3.960 0.004 0.000 0.212 773 G C 1.708 176.629 174.900 0.035 0.000 1.144 773 G CA 0.744 45.861 45.100 0.029 0.000 0.813 773 G HN 0.497 nan 8.290 nan 0.000 0.531 774 S N 1.194 116.898 115.700 0.007 0.000 2.423 774 S HA -0.062 4.411 4.470 0.004 0.000 0.231 774 S C 2.454 177.022 174.600 -0.053 0.000 1.014 774 S CA 1.097 59.293 58.200 -0.005 0.000 0.965 774 S CB -0.051 63.133 63.200 -0.027 0.000 0.785 774 S HN 0.302 nan 8.310 nan 0.000 0.495 775 S N 1.794 117.446 115.700 -0.080 0.000 2.522 775 S HA 0.098 4.571 4.470 0.004 0.000 0.227 775 S C 0.497 175.104 174.600 0.011 0.000 0.986 775 S CA -0.099 58.060 58.200 -0.068 0.000 0.929 775 S CB -0.262 62.883 63.200 -0.093 0.000 0.769 775 S HN 0.443 nan 8.310 nan 0.000 0.529 776 N N 1.655 120.397 118.700 0.070 0.000 2.292 776 N HA 0.067 4.810 4.740 0.004 0.000 0.258 776 N C -0.536 175.142 175.510 0.281 0.000 1.261 776 N CA 0.436 53.604 53.050 0.196 0.000 0.845 776 N CB 0.313 39.014 38.487 0.357 0.000 1.064 776 N HN 0.271 nan 8.380 nan 0.000 0.471 777 C N 3.793 123.304 119.300 0.352 0.000 3.199 777 C HA 0.514 4.976 4.460 0.004 0.000 0.392 777 C C -0.890 174.330 174.990 0.384 0.000 1.050 777 C CA -0.980 58.221 59.018 0.306 0.000 1.222 777 C CB 0.301 28.123 27.740 0.136 0.000 1.595 777 C HN 0.756 nan 8.230 nan 0.000 0.560 778 I N 5.047 125.850 120.570 0.389 0.000 2.406 778 I HA 0.537 4.710 4.170 0.004 0.000 0.290 778 I C -0.112 176.103 176.117 0.163 0.000 0.999 778 I CA 0.326 61.823 61.300 0.328 0.000 1.124 778 I CB 1.786 39.998 38.000 0.353 0.000 1.289 778 I HN 0.752 nan 8.210 nan 0.000 0.441 779 T N 8.275 122.910 114.554 0.135 0.000 2.749 779 T HA 0.525 4.878 4.350 0.004 0.000 0.287 779 T C -0.307 174.426 174.700 0.054 0.000 0.970 779 T CA -0.333 61.809 62.100 0.071 0.000 0.980 779 T CB 0.681 69.588 68.868 0.066 0.000 0.924 779 T HN 0.350 nan 8.240 nan 0.000 0.456 780 L N 3.853 125.087 121.223 0.018 0.000 2.346 780 L HA 0.697 5.040 4.340 0.004 0.000 0.274 780 L C -0.264 176.600 176.870 -0.011 0.000 1.007 780 L CA -0.810 54.043 54.840 0.022 0.000 0.818 780 L CB 1.860 43.946 42.059 0.045 0.000 1.284 780 L HN 0.420 nan 8.230 nan 0.000 0.424 781 M N 2.970 122.587 119.600 0.028 0.000 2.271 781 M HA 0.397 4.880 4.480 0.004 0.000 0.285 781 M C -1.195 175.154 176.300 0.081 0.000 1.059 781 M CA -0.321 54.995 55.300 0.027 0.000 0.940 781 M CB 3.039 35.649 32.600 0.016 0.000 1.636 781 M HN 0.596 nan 8.290 nan 0.000 0.460 782 E N 1.807 122.088 120.200 0.134 0.000 2.408 782 E HA 0.787 5.140 4.350 0.004 0.000 0.275 782 E C -1.432 175.245 176.600 0.128 0.000 0.935 782 E CA -0.709 55.777 56.400 0.144 0.000 0.775 782 E CB 2.365 32.191 29.700 0.210 0.000 1.277 782 E HN 0.772 nan 8.360 nan 0.000 0.455 783 A N 1.694 124.562 122.820 0.080 0.000 2.388 783 A HA 0.521 4.844 4.320 0.004 0.000 0.257 783 A C -0.289 177.329 177.584 0.058 0.000 1.095 783 A CA -0.006 52.068 52.037 0.061 0.000 0.791 783 A CB 1.064 20.086 19.000 0.037 0.000 1.029 783 A HN 0.360 nan 8.150 nan 0.000 0.489 784 S N 0.524 116.258 115.700 0.056 0.000 2.595 784 S HA 0.807 5.280 4.470 0.004 0.000 0.281 784 S C -0.036 174.579 174.600 0.026 0.000 1.117 784 S CA 0.661 58.885 58.200 0.039 0.000 0.873 784 S CB 1.186 64.429 63.200 0.073 0.000 1.108 784 S HN 2.764 nan 8.310 nan 0.000 0.477 785 G N 3.424 112.231 108.800 0.011 0.000 2.756 785 G HA2 -0.105 3.857 3.960 0.004 0.000 0.678 785 G HA3 -0.105 3.857 3.960 0.004 0.000 0.678 785 G C -2.324 172.580 174.900 0.005 0.000 1.349 785 G CA -0.270 44.836 45.100 0.009 0.000 0.847 785 G HN 0.593 nan 8.290 nan 0.000 0.548 786 P HA 0.001 nan 4.420 nan 0.000 0.219 786 P C 1.633 178.935 177.300 0.003 0.000 1.146 786 P CA 2.635 65.737 63.100 0.002 0.000 0.808 786 P CB -0.023 31.679 31.700 0.003 0.000 0.779 787 T N -6.398 108.160 114.554 0.006 0.000 3.145 787 T HA 0.219 4.571 4.350 0.004 0.000 0.281 787 T C 0.392 175.098 174.700 0.009 0.000 1.003 787 T CA -0.478 61.626 62.100 0.007 0.000 0.901 787 T CB -0.747 68.124 68.868 0.007 0.000 1.112 787 T HN -0.120 nan 8.240 nan 0.000 0.535 788 N N 1.550 120.256 118.700 0.012 0.000 2.747 788 N HA -0.147 4.595 4.740 0.004 0.000 0.249 788 N C 0.278 175.800 175.510 0.020 0.000 1.107 788 N CA 1.085 54.145 53.050 0.016 0.000 0.707 788 N CB -1.292 37.204 38.487 0.014 0.000 1.054 788 N HN 0.718 nan 8.380 nan 0.000 0.555 789 E N -0.652 119.560 120.200 0.020 0.000 2.489 789 E HA 0.050 4.402 4.350 0.004 0.000 0.204 789 E C -0.466 176.149 176.600 0.025 0.000 1.006 789 E CA -0.141 56.271 56.400 0.020 0.000 0.936 789 E CB 0.438 30.147 29.700 0.015 0.000 1.002 789 E HN 0.271 nan 8.360 nan 0.000 0.488 790 D N 0.739 121.159 120.400 0.032 0.000 2.253 790 D HA 0.213 4.856 4.640 0.004 0.000 0.249 790 D C -0.627 175.708 176.300 0.058 0.000 1.049 790 D CA -0.437 53.588 54.000 0.042 0.000 0.929 790 D CB 1.860 42.687 40.800 0.045 0.000 1.176 790 D HN -0.062 nan 8.370 nan 0.000 0.437 791 L N 2.627 123.887 121.223 0.062 0.000 2.295 791 L HA 0.243 4.586 4.340 0.004 0.000 0.281 791 L C -1.363 175.566 176.870 0.097 0.000 1.018 791 L CA -0.822 54.058 54.840 0.067 0.000 0.841 791 L CB 0.631 42.709 42.059 0.032 0.000 1.218 791 L HN 0.225 nan 8.230 nan 0.000 0.424 792 Y N 6.130 126.436 120.300 0.011 0.000 2.393 792 Y HA 0.490 5.037 4.550 -0.004 0.000 0.338 792 Y C -0.602 175.306 175.900 0.014 0.000 1.029 792 Y CA -0.240 57.867 58.100 0.011 0.000 1.239 792 Y CB 0.657 39.121 38.460 0.008 0.000 1.170 792 Y HN 0.642 nan 8.280 nan 0.000 0.515 793 I N 6.140 126.337 120.570 -0.622 0.000 2.608 793 I HA 0.592 4.765 4.170 0.004 0.000 0.295 793 I C -1.276 174.446 176.117 -0.658 0.000 1.049 793 I CA -0.382 60.619 61.300 -0.499 0.000 1.063 793 I CB 1.557 39.434 38.000 -0.205 0.000 1.248 793 I HN 0.735 nan 8.210 nan 0.000 0.424 794 S N 5.773 121.219 115.700 -0.423 0.000 2.546 794 S HA 0.662 5.135 4.470 0.004 0.000 0.274 794 S C -1.215 173.327 174.600 -0.097 0.000 1.121 794 S CA -0.695 57.360 58.200 -0.243 0.000 0.887 794 S CB 1.435 64.529 63.200 -0.177 0.000 1.094 794 S HN 0.677 nan 8.310 nan 0.000 0.474 795 C N 2.100 121.367 119.300 -0.055 0.000 2.417 795 C HA 0.865 5.328 4.460 0.004 0.000 0.324 795 C C -0.010 174.977 174.990 -0.005 0.000 1.240 795 C CA -0.370 58.642 59.018 -0.010 0.000 1.632 795 C CB 1.225 28.963 27.740 -0.004 0.000 2.241 795 C HN 0.961 nan 8.230 nan 0.000 0.499 796 T N 4.334 118.896 114.554 0.013 0.000 2.809 796 T HA 0.539 4.891 4.350 0.004 0.000 0.284 796 T C -0.513 174.187 174.700 0.000 0.000 0.992 796 T CA -0.217 61.871 62.100 -0.019 0.000 0.957 796 T CB 0.745 69.579 68.868 -0.057 0.000 0.942 796 T HN 0.563 nan 8.240 nan 0.000 0.439 797 M N 5.190 124.781 119.600 -0.016 0.000 2.022 797 M HA 0.280 4.763 4.480 0.004 0.000 0.298 797 M C -2.010 174.273 176.300 -0.029 0.000 0.909 797 M CA -2.045 53.265 55.300 0.017 0.000 0.914 797 M CB 2.600 35.218 32.600 0.029 0.000 1.486 797 M HN 0.248 nan 8.290 nan 0.000 0.415 798 P HA 0.039 nan 4.420 nan 0.000 0.249 798 P C 0.030 177.307 177.300 -0.039 0.000 1.229 798 P CA 0.531 63.562 63.100 -0.114 0.000 0.788 798 P CB 0.224 31.762 31.700 -0.270 0.000 1.072 799 S N -1.025 114.687 115.700 0.020 0.000 2.569 799 S HA 0.343 4.816 4.470 0.004 0.000 0.215 799 S C -0.087 174.548 174.600 0.059 0.000 1.096 799 S CA -0.626 57.598 58.200 0.039 0.000 1.183 799 S CB -1.150 62.087 63.200 0.062 0.000 1.324 799 S HN -0.091 nan 8.310 nan 0.000 0.421 800 I N 2.398 123.001 120.570 0.055 0.000 2.421 800 I HA 0.143 4.315 4.170 0.004 0.000 0.291 800 I C 0.103 176.282 176.117 0.103 0.000 1.089 800 I CA 0.228 61.586 61.300 0.097 0.000 1.354 800 I CB 0.397 38.446 38.000 0.081 0.000 1.413 800 I HN 0.408 nan 8.210 nan 0.000 0.513 801 E N 7.602 127.896 120.200 0.157 0.000 2.028 801 E HA 0.555 4.908 4.350 0.004 0.000 0.266 801 E C -0.678 175.963 176.600 0.069 0.000 0.962 801 E CA -0.177 56.289 56.400 0.109 0.000 0.784 801 E CB 1.532 31.302 29.700 0.117 0.000 1.114 801 E HN 0.479 nan 8.360 nan 0.000 0.414 802 I N 1.315 121.871 120.570 -0.023 0.000 2.994 802 I HA 0.733 4.906 4.170 0.004 0.000 0.306 802 I C -0.753 175.290 176.117 -0.123 0.000 1.195 802 I CA -0.602 60.611 61.300 -0.144 0.000 1.001 802 I CB 2.157 40.086 38.000 -0.118 0.000 1.244 802 I HN 0.521 nan 8.210 nan 0.000 0.437 803 G N 0.717 109.421 108.800 -0.160 0.000 2.720 803 G HA2 0.431 4.394 3.960 0.004 0.000 0.295 803 G HA3 0.431 4.394 3.960 0.004 0.000 0.295 803 G C -0.358 174.468 174.900 -0.123 0.000 1.437 803 G CA 0.211 45.237 45.100 -0.124 0.000 0.886 803 G HN 0.610 nan 8.290 nan 0.000 0.509 804 T N -2.393 112.100 114.554 -0.100 0.000 3.044 804 T HA 0.439 4.792 4.350 0.004 0.000 0.260 804 T C 0.206 174.867 174.700 -0.066 0.000 1.019 804 T CA 0.015 62.067 62.100 -0.081 0.000 0.921 804 T CB 0.412 69.240 68.868 -0.067 0.000 1.053 804 T HN 0.476 nan 8.240 nan 0.000 0.533 805 V N 0.992 120.863 119.914 -0.072 0.000 2.735 805 V HA 0.799 4.922 4.120 0.004 0.000 0.310 805 V C 0.688 176.754 176.094 -0.047 0.000 1.061 805 V CA 0.170 62.437 62.300 -0.054 0.000 0.913 805 V CB 0.975 32.763 31.823 -0.059 0.000 1.005 805 V HN 0.912 nan 8.190 nan 0.000 0.428 806 G N 2.792 111.575 108.800 -0.029 0.000 2.746 806 G HA2 0.420 4.382 3.960 0.004 0.000 0.685 806 G HA3 0.420 4.382 3.960 0.004 0.000 0.685 806 G C 0.536 175.424 174.900 -0.020 0.000 1.350 806 G CA -0.178 44.910 45.100 -0.019 0.000 0.837 806 G HN 2.328 nan 8.290 nan 0.000 0.564 807 G N -0.285 108.510 108.800 -0.008 0.000 2.583 807 G HA2 0.143 4.106 3.960 0.004 0.000 0.292 807 G HA3 0.143 4.106 3.960 0.004 0.000 0.292 807 G C 1.975 176.874 174.900 -0.001 0.000 1.203 807 G CA 2.046 47.143 45.100 -0.004 0.000 0.987 807 G HN 2.524 nan 8.290 nan 0.000 0.554 808 G N -0.506 108.291 108.800 -0.005 0.000 2.534 808 G HA2 0.192 4.155 3.960 0.004 0.000 0.217 808 G HA3 0.192 4.155 3.960 0.004 0.000 0.217 808 G C 1.810 176.704 174.900 -0.010 0.000 1.128 808 G CA 2.219 47.320 45.100 0.001 0.000 0.784 808 G HN 1.931 nan 8.290 nan 0.000 0.542 809 T N -1.947 112.591 114.554 -0.027 0.000 3.163 809 T HA 0.039 4.392 4.350 0.004 0.000 0.260 809 T C 1.790 176.477 174.700 -0.021 0.000 1.156 809 T CA 0.572 62.654 62.100 -0.032 0.000 1.072 809 T CB -0.163 68.676 68.868 -0.048 0.000 0.937 809 T HN 0.097 nan 8.240 nan 0.000 0.528 810 N N 0.764 119.456 118.700 -0.013 0.000 2.416 810 N HA 0.206 4.949 4.740 0.004 0.000 0.177 810 N C 0.362 175.863 175.510 -0.015 0.000 1.036 810 N CA 0.201 53.244 53.050 -0.011 0.000 0.901 810 N CB -0.061 38.425 38.487 -0.003 0.000 0.976 810 N HN 0.502 nan 8.380 nan 0.000 0.444 811 L N 1.082 122.299 121.223 -0.009 0.000 2.371 811 L HA 0.216 4.559 4.340 0.004 0.000 0.272 811 L C 1.785 178.639 176.870 -0.027 0.000 1.124 811 L CA -0.412 54.418 54.840 -0.017 0.000 0.816 811 L CB 1.206 43.282 42.059 0.028 0.000 1.129 811 L HN -0.089 nan 8.230 nan 0.000 0.448 812 L N 2.106 123.296 121.223 -0.056 0.000 2.056 812 L HA -0.078 4.265 4.340 0.004 0.000 0.207 812 L C -0.413 176.438 176.870 -0.032 0.000 1.078 812 L CA 1.153 55.962 54.840 -0.052 0.000 0.749 812 L CB -1.502 40.510 42.059 -0.079 0.000 0.901 812 L HN 0.584 nan 8.230 nan 0.000 0.433 813 P HA -0.174 nan 4.420 nan 0.000 0.215 813 P C 1.460 178.759 177.300 -0.002 0.000 1.153 813 P CA 1.186 64.281 63.100 -0.007 0.000 0.853 813 P CB 0.065 31.773 31.700 0.012 0.000 0.788 814 Q N -0.499 119.302 119.800 0.002 0.000 2.124 814 Q HA -0.165 4.178 4.340 0.004 0.000 0.202 814 Q C 2.336 178.330 176.000 -0.010 0.000 0.977 814 Q CA 1.508 57.310 55.803 -0.002 0.000 0.850 814 Q CB -0.763 27.975 28.738 -0.001 0.000 0.901 814 Q HN 0.393 nan 8.270 nan 0.000 0.429 815 Q N -0.712 119.080 119.800 -0.013 0.000 2.167 815 Q HA -0.093 4.250 4.340 0.004 0.000 0.202 815 Q C 2.007 178.002 176.000 -0.009 0.000 0.970 815 Q CA 1.065 56.859 55.803 -0.014 0.000 0.855 815 Q CB -0.156 28.572 28.738 -0.018 0.000 0.911 815 Q HN 0.441 nan 8.270 nan 0.000 0.438 816 A N 0.196 123.011 122.820 -0.008 0.000 1.902 816 A HA -0.200 4.123 4.320 0.004 0.000 0.217 816 A C 2.263 179.850 177.584 0.005 0.000 1.181 816 A CA 1.314 53.350 52.037 -0.003 0.000 0.623 816 A CB -0.862 18.135 19.000 -0.004 0.000 0.818 816 A HN 0.490 nan 8.150 nan 0.000 0.443 817 C N -0.874 118.429 119.300 0.004 0.000 2.435 817 C HA 0.038 4.501 4.460 0.004 0.000 0.279 817 C C 2.610 177.607 174.990 0.010 0.000 1.321 817 C CA 0.809 59.833 59.018 0.010 0.000 1.752 817 C CB -1.478 26.267 27.740 0.008 0.000 1.959 817 C HN 0.613 nan 8.230 nan 0.000 0.500 818 L N 0.163 121.386 121.223 0.000 0.000 2.072 818 L HA -0.182 4.161 4.340 0.004 0.000 0.205 818 L C 2.790 179.669 176.870 0.015 0.000 1.079 818 L CA 1.437 56.276 54.840 -0.001 0.000 0.752 818 L CB -0.723 41.326 42.059 -0.016 0.000 0.906 818 L HN 0.404 nan 8.230 nan 0.000 0.436 819 Q N -0.598 119.210 119.800 0.013 0.000 2.124 819 Q HA -0.259 4.084 4.340 0.004 0.000 0.202 819 Q C 2.317 178.337 176.000 0.033 0.000 0.977 819 Q CA 1.556 57.370 55.803 0.019 0.000 0.850 819 Q CB -0.200 28.544 28.738 0.010 0.000 0.901 819 Q HN 0.483 nan 8.270 nan 0.000 0.429 820 M N 0.231 119.851 119.600 0.034 0.000 2.103 820 M HA -0.252 4.231 4.480 0.004 0.000 0.255 820 M C 1.701 178.052 176.300 0.085 0.000 1.074 820 M CA 1.614 56.942 55.300 0.047 0.000 1.090 820 M CB -0.035 32.592 32.600 0.044 0.000 1.325 820 M HN 0.231 nan 8.290 nan 0.000 0.403 821 L N -1.515 119.770 121.223 0.104 0.000 2.509 821 L HA 0.152 4.494 4.340 0.004 0.000 0.222 821 L C 1.221 178.220 176.870 0.214 0.000 1.123 821 L CA 0.354 55.313 54.840 0.199 0.000 0.856 821 L CB -0.185 41.940 42.059 0.110 0.000 0.985 821 L HN 0.627 nan 8.230 nan 0.000 0.456 822 G N 0.691 109.559 108.800 0.113 0.000 2.160 822 G HA2 -0.244 3.718 3.960 0.004 0.000 0.244 822 G HA3 -0.244 3.718 3.960 0.004 0.000 0.244 822 G C 0.551 175.495 174.900 0.074 0.000 1.022 822 G CA 0.345 45.497 45.100 0.087 0.000 0.741 822 G HN 0.333 nan 8.290 nan 0.000 0.508 823 V N -3.395 116.550 119.914 0.050 0.000 3.346 823 V HA 0.470 4.593 4.120 0.004 0.000 0.309 823 V C 0.792 176.885 176.094 -0.002 0.000 1.457 823 V CA 0.510 62.822 62.300 0.021 0.000 1.069 823 V CB 0.817 32.640 31.823 -0.000 0.000 0.944 823 V HN 0.430 nan 8.190 nan 0.000 0.449 824 Q N 2.108 121.909 119.800 0.002 0.000 2.330 824 Q HA 0.425 4.768 4.340 0.004 0.000 0.279 824 Q C 0.819 176.811 176.000 -0.012 0.000 1.024 824 Q CA 1.825 57.623 55.803 -0.009 0.000 0.900 824 Q CB 0.876 29.612 28.738 -0.004 0.000 1.221 824 Q HN 1.121 nan 8.270 nan 0.000 0.396 825 G N 2.491 111.278 108.800 -0.021 0.000 2.749 825 G HA2 -0.198 3.765 3.960 0.004 0.000 0.242 825 G HA3 -0.198 3.765 3.960 0.004 0.000 0.242 825 G C -0.501 174.385 174.900 -0.024 0.000 1.364 825 G CA -0.217 44.870 45.100 -0.020 0.000 0.888 825 G HN 1.052 nan 8.290 nan 0.000 0.566 826 A N -1.215 121.595 122.820 -0.017 0.000 2.407 826 A HA 0.503 4.826 4.320 0.004 0.000 0.248 826 A C 0.826 178.410 177.584 0.001 0.000 1.082 826 A CA 0.771 52.797 52.037 -0.019 0.000 0.785 826 A CB 0.695 19.701 19.000 0.011 0.000 1.020 826 A HN 2.239 nan 8.150 nan 0.000 0.489 827 C N 3.236 122.535 119.300 -0.001 0.000 2.246 827 C HA 0.470 4.932 4.460 0.004 0.000 0.329 827 C C 1.387 176.401 174.990 0.041 0.000 1.221 827 C CA -0.875 58.153 59.018 0.017 0.000 1.697 827 C CB -1.304 26.442 27.740 0.009 0.000 2.312 827 C HN 1.000 nan 8.230 nan 0.000 0.509 828 K N 2.794 123.221 120.400 0.044 0.000 2.002 828 K HA -0.139 4.184 4.320 0.004 0.000 0.209 828 K C 1.294 177.929 176.600 0.057 0.000 1.048 828 K CA 2.463 58.784 56.287 0.057 0.000 0.930 828 K CB -0.141 32.384 32.500 0.042 0.000 0.714 828 K HN 0.861 nan 8.250 nan 0.000 0.438 829 D N -0.993 119.432 120.400 0.043 0.000 2.277 829 D HA -0.085 4.558 4.640 0.004 0.000 0.208 829 D C 0.188 176.514 176.300 0.043 0.000 0.962 829 D CA 0.502 54.526 54.000 0.039 0.000 0.865 829 D CB -0.004 40.813 40.800 0.029 0.000 0.939 829 D HN 0.038 nan 8.370 nan 0.000 0.510 830 N N 0.197 118.924 118.700 0.044 0.000 2.675 830 N HA 0.252 4.995 4.740 0.004 0.000 0.254 830 N C -2.979 172.558 175.510 0.045 0.000 1.224 830 N CA -2.168 50.909 53.050 0.045 0.000 0.777 830 N CB 0.996 39.502 38.487 0.033 0.000 1.256 830 N HN -0.223 nan 8.380 nan 0.000 0.531 831 P HA 0.207 nan 4.420 nan 0.000 0.265 831 P C 0.873 178.172 177.300 -0.001 0.000 1.193 831 P CA 0.788 63.922 63.100 0.057 0.000 0.765 831 P CB 0.677 32.496 31.700 0.199 0.000 0.823 832 G N 2.608 111.367 108.800 -0.068 0.000 2.241 832 G HA2 -0.301 3.662 3.960 0.004 0.000 0.244 832 G HA3 -0.301 3.662 3.960 0.004 0.000 0.244 832 G C 1.191 176.068 174.900 -0.039 0.000 0.998 832 G CA 0.485 45.544 45.100 -0.068 0.000 0.621 832 G HN 0.523 nan 8.290 nan 0.000 0.519 833 E N 1.237 121.427 120.200 -0.018 0.000 2.153 833 E HA -0.030 4.323 4.350 0.004 0.000 0.194 833 E C 2.202 178.796 176.600 -0.010 0.000 0.988 833 E CA 1.868 58.265 56.400 -0.004 0.000 0.811 833 E CB -0.270 29.438 29.700 0.012 0.000 0.746 833 E HN 0.539 nan 8.360 nan 0.000 0.466 834 N N -0.108 118.579 118.700 -0.022 0.000 2.207 834 N HA -0.017 4.725 4.740 0.004 0.000 0.182 834 N C 1.507 176.989 175.510 -0.047 0.000 1.020 834 N CA 1.365 54.400 53.050 -0.025 0.000 0.858 834 N CB -0.488 37.983 38.487 -0.026 0.000 0.991 834 N HN 0.265 nan 8.380 nan 0.000 0.427 835 A N 1.458 124.241 122.820 -0.062 0.000 1.930 835 A HA -0.071 4.252 4.320 0.004 0.000 0.217 835 A C 2.248 179.796 177.584 -0.059 0.000 1.175 835 A CA 1.017 53.011 52.037 -0.072 0.000 0.627 835 A CB -0.328 18.622 19.000 -0.083 0.000 0.815 835 A HN 0.189 nan 8.150 nan 0.000 0.443 836 R N -1.180 119.293 120.500 -0.046 0.000 2.075 836 R HA -0.157 4.185 4.340 0.004 0.000 0.232 836 R C 2.494 178.767 176.300 -0.046 0.000 1.126 836 R CA 1.642 57.720 56.100 -0.036 0.000 0.963 836 R CB -0.256 30.032 30.300 -0.022 0.000 0.858 836 R HN 0.618 nan 8.270 nan 0.000 0.435 837 Q N 0.907 120.680 119.800 -0.045 0.000 2.119 837 Q HA -0.131 4.212 4.340 0.004 0.000 0.201 837 Q C 1.854 177.768 176.000 -0.143 0.000 0.972 837 Q CA 1.222 56.984 55.803 -0.068 0.000 0.847 837 Q CB -0.178 28.553 28.738 -0.013 0.000 0.903 837 Q HN 0.205 nan 8.270 nan 0.000 0.433 838 L N -0.059 121.096 121.223 -0.113 0.000 2.093 838 L HA 0.048 4.391 4.340 0.004 0.000 0.208 838 L C 2.022 178.828 176.870 -0.106 0.000 1.085 838 L CA 2.069 56.832 54.840 -0.128 0.000 0.755 838 L CB -1.012 40.987 42.059 -0.100 0.000 0.904 838 L HN 0.248 nan 8.230 nan 0.000 0.435 839 A N -0.606 122.170 122.820 -0.073 0.000 1.930 839 A HA -0.176 4.146 4.320 0.004 0.000 0.217 839 A C 2.419 179.969 177.584 -0.056 0.000 1.175 839 A CA 1.479 53.493 52.037 -0.039 0.000 0.627 839 A CB -0.472 18.515 19.000 -0.023 0.000 0.815 839 A HN 0.468 nan 8.150 nan 0.000 0.443 840 R N -0.644 119.804 120.500 -0.086 0.000 2.081 840 R HA -0.025 4.317 4.340 0.004 0.000 0.235 840 R C 1.932 178.144 176.300 -0.145 0.000 1.131 840 R CA 1.565 57.608 56.100 -0.095 0.000 0.960 840 R CB -0.450 29.799 30.300 -0.085 0.000 0.856 840 R HN 0.563 nan 8.270 nan 0.000 0.436 841 I N 0.196 120.619 120.570 -0.245 0.000 2.315 841 I HA -0.238 3.934 4.170 0.004 0.000 0.248 841 I C 2.185 178.212 176.117 -0.149 0.000 1.117 841 I CA 0.941 62.054 61.300 -0.311 0.000 1.404 841 I CB -0.115 37.594 38.000 -0.485 0.000 1.071 841 I HN -0.027 nan 8.210 nan 0.000 0.419 842 V N -0.105 119.756 119.914 -0.089 0.000 2.343 842 V HA -0.343 3.780 4.120 0.004 0.000 0.247 842 V C 2.544 178.617 176.094 -0.035 0.000 1.051 842 V CA 1.953 64.237 62.300 -0.026 0.000 1.036 842 V CB -0.464 31.389 31.823 0.051 0.000 0.654 842 V HN 0.644 nan 8.190 nan 0.000 0.451 843 C N 0.784 120.061 119.300 -0.038 0.000 2.446 843 C HA -0.020 4.443 4.460 0.004 0.000 0.277 843 C C 2.957 177.926 174.990 -0.036 0.000 1.275 843 C CA 0.881 59.880 59.018 -0.031 0.000 1.727 843 C CB -1.477 26.247 27.740 -0.027 0.000 2.010 843 C HN 0.635 nan 8.230 nan 0.000 0.486 844 G N -0.479 108.294 108.800 -0.046 0.000 2.422 844 G HA2 -0.145 3.818 3.960 0.004 0.000 0.218 844 G HA3 -0.145 3.818 3.960 0.004 0.000 0.218 844 G C 1.764 176.649 174.900 -0.026 0.000 1.146 844 G CA 1.601 46.681 45.100 -0.033 0.000 0.769 844 G HN 0.550 nan 8.290 nan 0.000 0.547 845 T N 0.767 115.298 114.554 -0.037 0.000 2.857 845 T HA -0.052 4.301 4.350 0.004 0.000 0.266 845 T C 2.531 177.205 174.700 -0.043 0.000 1.048 845 T CA 0.934 63.016 62.100 -0.030 0.000 1.139 845 T CB -0.149 68.698 68.868 -0.034 0.000 0.874 845 T HN 0.054 nan 8.240 nan 0.000 0.455 846 V N 1.726 121.608 119.914 -0.054 0.000 2.332 846 V HA -0.207 3.916 4.120 0.004 0.000 0.248 846 V C 2.451 178.523 176.094 -0.037 0.000 1.055 846 V CA 1.765 64.023 62.300 -0.070 0.000 1.038 846 V CB -0.573 31.215 31.823 -0.059 0.000 0.651 846 V HN 0.477 nan 8.190 nan 0.000 0.450 847 M N -0.343 119.244 119.600 -0.023 0.000 2.117 847 M HA -0.167 4.315 4.480 0.004 0.000 0.262 847 M C 2.179 178.480 176.300 0.001 0.000 1.065 847 M CA 2.101 57.394 55.300 -0.013 0.000 1.114 847 M CB -0.278 32.306 32.600 -0.026 0.000 1.361 847 M HN 0.370 nan 8.290 nan 0.000 0.408 848 A N 0.081 122.902 122.820 0.002 0.000 1.883 848 A HA -0.101 4.222 4.320 0.004 0.000 0.217 848 A C 2.260 179.870 177.584 0.043 0.000 1.186 848 A CA 1.930 53.978 52.037 0.018 0.000 0.624 848 A CB -1.719 17.291 19.000 0.017 0.000 0.822 848 A HN 0.620 nan 8.150 nan 0.000 0.444 849 G N -0.648 108.175 108.800 0.037 0.000 2.422 849 G HA2 -0.196 3.767 3.960 0.004 0.000 0.218 849 G HA3 -0.196 3.767 3.960 0.004 0.000 0.218 849 G C 1.404 176.482 174.900 0.297 0.000 1.146 849 G CA 1.011 46.184 45.100 0.122 0.000 0.769 849 G HN 0.515 nan 8.290 nan 0.000 0.547 850 E N 0.298 120.592 120.200 0.157 0.000 2.072 850 E HA 0.016 4.369 4.350 0.004 0.000 0.190 850 E C 2.688 179.335 176.600 0.078 0.000 0.982 850 E CA 0.191 56.677 56.400 0.144 0.000 0.803 850 E CB -0.309 29.439 29.700 0.080 0.000 0.755 850 E HN 0.408 nan 8.360 nan 0.000 0.453 851 L N 0.661 121.915 121.223 0.052 0.000 1.989 851 L HA -0.216 4.126 4.340 0.004 0.000 0.211 851 L C 2.733 179.620 176.870 0.028 0.000 1.071 851 L CA 1.394 56.250 54.840 0.027 0.000 0.749 851 L CB -0.416 41.654 42.059 0.018 0.000 0.890 851 L HN 0.127 nan 8.230 nan 0.000 0.431 852 S N -0.327 115.400 115.700 0.046 0.000 2.345 852 S HA -0.172 4.300 4.470 0.004 0.000 0.220 852 S C 1.864 176.465 174.600 0.001 0.000 1.031 852 S CA 1.233 59.452 58.200 0.032 0.000 0.996 852 S CB -0.221 63.010 63.200 0.051 0.000 0.882 852 S HN 0.269 nan 8.310 nan 0.000 0.445 853 L N 1.839 123.048 121.223 -0.022 0.000 2.017 853 L HA 0.031 4.374 4.340 0.004 0.000 0.208 853 L C 2.264 179.079 176.870 -0.092 0.000 1.073 853 L CA 1.950 56.704 54.840 -0.144 0.000 0.745 853 L CB -0.768 41.014 42.059 -0.461 0.000 0.894 853 L HN 0.304 nan 8.230 nan 0.000 0.432 854 M N -0.623 118.948 119.600 -0.049 0.000 2.159 854 M HA -0.136 4.347 4.480 0.004 0.000 0.263 854 M C 2.397 178.687 176.300 -0.017 0.000 1.063 854 M CA 1.703 56.987 55.300 -0.027 0.000 1.110 854 M CB -1.690 30.907 32.600 -0.005 0.000 1.374 854 M HN 0.453 nan 8.290 nan 0.000 0.411 855 A N 0.267 123.081 122.820 -0.010 0.000 1.902 855 A HA 0.003 4.326 4.320 0.004 0.000 0.217 855 A C 2.444 180.024 177.584 -0.006 0.000 1.181 855 A CA 2.099 54.133 52.037 -0.004 0.000 0.623 855 A CB -0.880 18.121 19.000 0.002 0.000 0.818 855 A HN 0.476 nan 8.150 nan 0.000 0.443 856 A N -0.395 122.417 122.820 -0.014 0.000 1.933 856 A HA 0.000 4.323 4.320 0.004 0.000 0.218 856 A C 2.150 179.727 177.584 -0.012 0.000 1.175 856 A CA 1.440 53.470 52.037 -0.012 0.000 0.628 856 A CB -0.550 18.436 19.000 -0.023 0.000 0.814 856 A HN 0.469 nan 8.150 nan 0.000 0.444 857 L N -0.914 120.293 121.223 -0.026 0.000 2.093 857 L HA -0.144 4.199 4.340 0.004 0.000 0.208 857 L C 3.051 179.917 176.870 -0.007 0.000 1.085 857 L CA 0.934 55.761 54.840 -0.022 0.000 0.755 857 L CB -0.470 41.568 42.059 -0.035 0.000 0.904 857 L HN 0.424 nan 8.230 nan 0.000 0.435 858 A N -0.083 122.734 122.820 -0.006 0.000 1.930 858 A HA -0.101 4.221 4.320 0.004 0.000 0.217 858 A C 2.471 180.057 177.584 0.004 0.000 1.175 858 A CA 1.692 53.729 52.037 0.000 0.000 0.627 858 A CB -0.529 18.471 19.000 0.001 0.000 0.815 858 A HN 0.391 nan 8.150 nan 0.000 0.443 859 A N -1.615 121.208 122.820 0.005 0.000 1.903 859 A HA 0.470 4.793 4.320 0.004 0.000 0.213 859 A C 1.496 179.090 177.584 0.016 0.000 1.185 859 A CA 1.652 53.693 52.037 0.007 0.000 0.628 859 A CB -0.752 18.251 19.000 0.005 0.000 0.830 859 A HN 2.098 nan 8.150 nan 0.000 0.446 860 G N -3.190 105.630 108.800 0.032 0.000 2.408 860 G HA2 0.355 4.318 3.960 0.004 0.000 0.682 860 G HA3 0.355 4.318 3.960 0.004 0.000 0.682 860 G C -0.247 174.735 174.900 0.137 0.000 1.303 860 G CA 0.016 45.155 45.100 0.065 0.000 0.966 860 G HN 1.415 nan 8.290 nan 0.000 0.560 861 H N 0.000 119.062 119.070 -0.014 0.000 2.539 861 H HA 0.000 4.558 4.556 0.004 0.000 0.296 861 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 861 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496