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 3cdb_1_A 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 0.000 176.601 176.600 0.002 0.000 1.382 441 E CA 0.000 56.400 56.400 0.000 0.000 0.976 441 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 442 P HA 0.121 nan 4.420 nan 0.000 0.270 442 P C -0.237 177.067 177.300 0.006 0.000 1.242 442 P CA 0.127 63.229 63.100 0.003 0.000 0.768 442 P CB 0.099 31.799 31.700 -0.000 0.000 0.820 443 R N 3.783 124.289 120.500 0.011 0.000 2.774 443 R HA 0.272 4.618 4.340 0.009 0.000 0.269 443 R C -2.417 173.890 176.300 0.013 0.000 1.068 443 R CA -1.431 54.677 56.100 0.013 0.000 1.180 443 R CB -1.227 29.084 30.300 0.017 0.000 1.077 443 R HN 0.216 nan 8.270 nan 0.000 0.513 444 P HA 0.032 nan 4.420 nan 0.000 0.271 444 P C 0.157 177.472 177.300 0.025 0.000 1.238 444 P CA -0.274 62.836 63.100 0.016 0.000 0.794 444 P CB 0.380 32.089 31.700 0.016 0.000 0.959 445 N N 0.227 118.948 118.700 0.034 0.000 2.223 445 N HA -0.132 4.613 4.740 0.009 0.000 0.185 445 N C 1.367 176.920 175.510 0.072 0.000 1.016 445 N CA 1.230 54.318 53.050 0.063 0.000 0.863 445 N CB -0.335 38.205 38.487 0.089 0.000 0.983 445 N HN 0.543 nan 8.380 nan 0.000 0.429 446 E N 0.887 121.117 120.200 0.050 0.000 2.028 446 E HA -0.125 4.230 4.350 0.009 0.000 0.191 446 E C 1.693 178.303 176.600 0.018 0.000 0.988 446 E CA 1.014 57.433 56.400 0.031 0.000 0.799 446 E CB -0.076 29.636 29.700 0.020 0.000 0.755 446 E HN 0.440 nan 8.360 nan 0.000 0.447 447 E N -0.026 120.185 120.200 0.018 0.000 2.153 447 E HA -0.163 4.192 4.350 0.009 0.000 0.194 447 E C 2.055 178.666 176.600 0.018 0.000 0.988 447 E CA 0.942 57.351 56.400 0.014 0.000 0.811 447 E CB -0.080 29.630 29.700 0.017 0.000 0.746 447 E HN 0.282 nan 8.360 nan 0.000 0.466 448 C N 0.341 119.658 119.300 0.028 0.000 2.435 448 C HA -0.052 4.413 4.460 0.009 0.000 0.279 448 C C 2.443 177.448 174.990 0.025 0.000 1.321 448 C CA 0.365 59.402 59.018 0.032 0.000 1.752 448 C CB -0.733 27.030 27.740 0.038 0.000 1.959 448 C HN 0.389 nan 8.230 nan 0.000 0.500 449 L N -0.121 121.115 121.223 0.021 0.000 2.131 449 L HA -0.118 4.227 4.340 0.009 0.000 0.206 449 L C 2.710 179.567 176.870 -0.021 0.000 1.087 449 L CA 1.212 56.051 54.840 -0.001 0.000 0.767 449 L CB -0.600 41.446 42.059 -0.022 0.000 0.917 449 L HN 0.364 nan 8.230 nan 0.000 0.441 450 Q N 0.117 119.905 119.800 -0.021 0.000 2.167 450 Q HA -0.142 4.203 4.340 0.009 0.000 0.202 450 Q C 2.247 178.220 176.000 -0.046 0.000 0.970 450 Q CA 1.286 57.069 55.803 -0.033 0.000 0.855 450 Q CB 0.094 28.815 28.738 -0.029 0.000 0.911 450 Q HN 0.516 nan 8.270 nan 0.000 0.438 451 I N -0.151 120.398 120.570 -0.035 0.000 2.439 451 I HA -0.224 3.951 4.170 0.009 0.000 0.251 451 I C 1.969 178.052 176.117 -0.057 0.000 1.139 451 I CA 0.364 61.630 61.300 -0.057 0.000 1.438 451 I CB -0.023 37.975 38.000 -0.003 0.000 1.085 451 I HN 0.221 nan 8.210 nan 0.000 0.427 452 L N 0.830 122.039 121.223 -0.024 0.000 2.109 452 L HA 0.005 4.351 4.340 0.009 0.000 0.207 452 L C 2.294 179.141 176.870 -0.037 0.000 1.086 452 L CA 1.718 56.546 54.840 -0.020 0.000 0.760 452 L CB -0.842 41.213 42.059 -0.007 0.000 0.910 452 L HN 0.178 nan 8.230 nan 0.000 0.437 453 G N -1.147 107.626 108.800 -0.045 0.000 2.572 453 G HA2 -0.197 3.769 3.960 0.009 0.000 0.216 453 G HA3 -0.197 3.769 3.960 0.009 0.000 0.216 453 G C 0.755 175.619 174.900 -0.059 0.000 1.133 453 G CA -0.057 45.014 45.100 -0.048 0.000 0.791 453 G HN 0.341 nan 8.290 nan 0.000 0.538 454 N N 0.789 119.441 118.700 -0.080 0.000 2.470 454 N HA 0.359 5.104 4.740 0.009 0.000 0.268 454 N C 1.308 176.754 175.510 -0.107 0.000 1.136 454 N CA 0.324 53.312 53.050 -0.104 0.000 0.961 454 N CB 1.567 39.964 38.487 -0.150 0.000 1.067 454 N HN 0.005 nan 8.380 nan 0.000 0.468 455 A N 4.187 126.957 122.820 -0.084 0.000 1.929 455 A HA -0.080 4.245 4.320 0.009 0.000 0.216 455 A C 1.658 179.195 177.584 -0.078 0.000 1.176 455 A CA 1.139 53.137 52.037 -0.065 0.000 0.628 455 A CB -0.305 18.668 19.000 -0.045 0.000 0.816 455 A HN 0.848 nan 8.150 nan 0.000 0.444 456 E N -0.290 119.844 120.200 -0.110 0.000 2.268 456 E HA -0.150 4.205 4.350 0.009 0.000 0.195 456 E C 1.615 178.085 176.600 -0.218 0.000 0.995 456 E CA 1.149 57.475 56.400 -0.122 0.000 0.836 456 E CB 0.001 29.626 29.700 -0.124 0.000 0.763 456 E HN 0.630 nan 8.360 nan 0.000 0.491 457 K N -0.622 119.563 120.400 -0.359 0.000 2.312 457 K HA 0.279 4.605 4.320 0.009 0.000 0.230 457 K C 0.962 177.480 176.600 -0.137 0.000 1.048 457 K CA 0.458 56.327 56.287 -0.697 0.000 0.938 457 K CB 0.231 32.124 32.500 -1.011 0.000 1.139 457 K HN 0.144 nan 8.250 nan 0.000 0.461 458 G N 0.243 108.987 108.800 -0.093 0.000 2.545 458 G HA2 -0.223 3.742 3.960 0.009 0.000 0.216 458 G HA3 -0.223 3.742 3.960 0.009 0.000 0.216 458 G C 0.546 175.494 174.900 0.079 0.000 1.314 458 G CA -0.106 45.002 45.100 0.013 0.000 0.906 458 G HN 0.408 nan 8.290 nan 0.000 0.563 459 A N -0.303 122.558 122.820 0.069 0.000 2.066 459 A HA 0.199 4.524 4.320 0.009 0.000 0.218 459 A C 2.126 179.770 177.584 0.100 0.000 1.157 459 A CA 2.327 54.404 52.037 0.066 0.000 0.670 459 A CB -0.372 18.643 19.000 0.025 0.000 0.804 459 A HN 0.967 nan 8.150 nan 0.000 0.453 460 K N -1.126 119.361 120.400 0.145 0.000 2.152 460 K HA -0.128 4.197 4.320 0.009 0.000 0.206 460 K C 0.146 176.796 176.600 0.083 0.000 1.048 460 K CA 1.328 57.685 56.287 0.116 0.000 0.933 460 K CB -0.248 32.342 32.500 0.149 0.000 0.721 460 K HN 0.407 nan 8.250 nan 0.000 0.447 461 F N 1.073 121.018 119.950 -0.009 0.000 2.701 461 F HA 0.270 4.802 4.527 0.009 0.000 0.295 461 F C -0.211 175.586 175.800 -0.006 0.000 1.165 461 F CA 0.028 58.024 58.000 -0.007 0.000 1.399 461 F CB 0.133 39.129 39.000 -0.006 0.000 0.996 461 F HN -0.123 nan 8.300 nan 0.000 0.513 462 L N -1.485 119.803 121.223 0.109 0.000 2.371 462 L HA 0.451 4.797 4.340 0.009 0.000 0.262 462 L C 0.337 177.219 176.870 0.021 0.000 1.006 462 L CA -0.887 53.989 54.840 0.061 0.000 0.818 462 L CB 1.985 44.077 42.059 0.055 0.000 1.354 462 L HN -0.280 nan 8.230 nan 0.000 0.415 463 S N -0.240 115.467 115.700 0.012 0.000 2.632 463 S HA 0.087 4.562 4.470 0.009 0.000 0.267 463 S C 0.443 175.042 174.600 -0.001 0.000 1.276 463 S CA -0.466 57.734 58.200 -0.001 0.000 0.998 463 S CB 1.078 64.276 63.200 -0.002 0.000 0.953 463 S HN 0.666 nan 8.310 nan 0.000 0.547 464 D N 1.999 122.395 120.400 -0.006 0.000 2.116 464 D HA -0.110 4.535 4.640 0.009 0.000 0.193 464 D C 2.009 178.302 176.300 -0.011 0.000 0.998 464 D CA 1.780 55.774 54.000 -0.009 0.000 0.836 464 D CB -0.463 40.331 40.800 -0.011 0.000 0.951 464 D HN 0.554 nan 8.370 nan 0.000 0.449 465 A N 0.492 123.307 122.820 -0.010 0.000 1.972 465 A HA -0.207 4.119 4.320 0.009 0.000 0.219 465 A C 2.045 179.624 177.584 -0.009 0.000 1.169 465 A CA 1.610 53.640 52.037 -0.011 0.000 0.635 465 A CB -0.500 18.494 19.000 -0.009 0.000 0.810 465 A HN 0.238 nan 8.150 nan 0.000 0.446 466 E N -0.485 119.713 120.200 -0.003 0.000 2.152 466 E HA -0.070 4.285 4.350 0.009 0.000 0.192 466 E C 1.739 178.339 176.600 0.000 0.000 0.983 466 E CA 0.689 57.090 56.400 0.002 0.000 0.818 466 E CB -0.080 29.628 29.700 0.012 0.000 0.758 466 E HN 0.548 nan 8.360 nan 0.000 0.467 467 I N 0.791 121.359 120.570 -0.003 0.000 2.315 467 I HA -0.199 3.977 4.170 0.009 0.000 0.248 467 I C 2.152 178.259 176.117 -0.017 0.000 1.117 467 I CA 1.257 62.553 61.300 -0.008 0.000 1.404 467 I CB -0.584 37.410 38.000 -0.010 0.000 1.071 467 I HN 0.168 nan 8.210 nan 0.000 0.419 468 I N 0.247 120.805 120.570 -0.020 0.000 2.830 468 I HA -0.243 3.932 4.170 0.009 0.000 0.263 468 I C 2.580 178.679 176.117 -0.030 0.000 1.230 468 I CA 0.772 62.056 61.300 -0.027 0.000 1.480 468 I CB -0.248 37.736 38.000 -0.026 0.000 1.095 468 I HN 0.312 nan 8.210 nan 0.000 0.455 469 Q N 0.610 120.394 119.800 -0.027 0.000 2.062 469 Q HA -0.147 4.199 4.340 0.009 0.000 0.196 469 Q C 2.088 178.056 176.000 -0.053 0.000 0.967 469 Q CA 1.204 56.986 55.803 -0.035 0.000 0.832 469 Q CB 0.185 28.910 28.738 -0.023 0.000 0.899 469 Q HN 0.313 nan 8.270 nan 0.000 0.442 470 L N -0.152 121.050 121.223 -0.036 0.000 2.362 470 L HA -0.098 4.248 4.340 0.009 0.000 0.219 470 L C 1.959 178.796 176.870 -0.055 0.000 1.134 470 L CA 0.910 55.727 54.840 -0.038 0.000 0.807 470 L CB -0.432 41.642 42.059 0.024 0.000 0.927 470 L HN 0.114 nan 8.230 nan 0.000 0.447 471 V N -1.231 118.655 119.914 -0.047 0.000 2.379 471 V HA -0.027 4.098 4.120 0.009 0.000 0.243 471 V C 0.836 176.897 176.094 -0.056 0.000 1.035 471 V CA 0.526 62.799 62.300 -0.045 0.000 1.035 471 V CB -0.371 31.431 31.823 -0.035 0.000 0.673 471 V HN 0.402 nan 8.190 nan 0.000 0.457 472 N N 1.732 120.398 118.700 -0.057 0.000 2.434 472 N HA 0.361 5.107 4.740 0.009 0.000 0.273 472 N C 0.400 175.857 175.510 -0.088 0.000 1.210 472 N CA 1.031 54.046 53.050 -0.058 0.000 0.992 472 N CB 0.636 39.096 38.487 -0.046 0.000 1.355 472 N HN 0.552 nan 8.380 nan 0.000 0.495 473 A N 1.577 124.340 122.820 -0.096 0.000 4.307 473 A HA -0.148 4.178 4.320 0.009 0.000 0.183 473 A C 0.315 177.763 177.584 -0.226 0.000 1.222 473 A CA 0.044 51.998 52.037 -0.139 0.000 0.957 473 A CB -2.005 16.903 19.000 -0.153 0.000 0.929 473 A HN 0.579 nan 8.150 nan 0.000 0.572 474 K N -2.612 117.709 120.400 -0.133 0.000 1.226 474 K HA -0.141 4.185 4.320 0.009 0.000 0.750 474 K C 0.807 177.368 176.600 -0.066 0.000 1.872 474 K CA 2.073 58.319 56.287 -0.068 0.000 1.268 474 K CB -0.983 31.518 32.500 0.003 0.000 2.312 474 K HN 1.572 nan 8.250 nan 0.000 0.456 475 H N -3.539 115.518 119.070 -0.022 0.000 4.652 475 H HA -0.144 4.417 4.556 0.009 0.000 0.084 475 H C -0.272 175.027 175.328 -0.049 0.000 0.618 475 H CA 0.713 56.743 56.048 -0.029 0.000 0.962 475 H CB -0.687 29.060 29.762 -0.025 0.000 0.413 475 H HN 0.365 nan 8.280 nan 0.000 0.799 476 I N 3.749 124.362 120.570 0.073 0.000 2.406 476 I HA 0.179 4.355 4.170 0.009 0.000 0.290 476 I C -1.594 174.489 176.117 -0.057 0.000 0.999 476 I CA -1.893 59.389 61.300 -0.029 0.000 1.124 476 I CB 2.074 40.052 38.000 -0.036 0.000 1.289 476 I HN 0.012 nan 8.210 nan 0.000 0.441 477 P HA 0.001 nan 4.420 nan 0.000 0.212 477 P C 0.677 177.950 177.300 -0.045 0.000 1.179 477 P CA 1.995 65.053 63.100 -0.071 0.000 0.898 477 P CB 0.851 32.485 31.700 -0.110 0.000 0.775 478 A N -2.402 120.354 122.820 -0.107 0.000 3.521 478 A HA -0.075 4.251 4.320 0.009 0.000 0.195 478 A C 1.665 179.246 177.584 -0.004 0.000 1.335 478 A CA 0.416 52.442 52.037 -0.018 0.000 1.205 478 A CB -1.856 17.180 19.000 0.060 0.000 0.861 478 A HN 0.215 nan 8.150 nan 0.000 0.397 479 Y N 0.883 121.189 120.300 0.010 0.000 2.509 479 Y HA 0.275 4.831 4.550 0.010 0.000 0.293 479 Y C 1.589 177.499 175.900 0.017 0.000 1.133 479 Y CA 1.440 59.548 58.100 0.014 0.000 1.283 479 Y CB -0.130 38.340 38.460 0.016 0.000 1.001 479 Y HN 0.146 nan 8.280 nan 0.000 0.555 480 K N 1.131 121.219 120.400 -0.520 0.000 2.365 480 K HA 0.014 4.340 4.320 0.009 0.000 0.199 480 K C 1.777 178.300 176.600 -0.127 0.000 1.045 480 K CA 0.657 56.743 56.287 -0.334 0.000 0.962 480 K CB -0.256 32.001 32.500 -0.404 0.000 0.759 480 K HN 0.511 nan 8.250 nan 0.000 0.469 481 L N 0.890 122.058 121.223 -0.092 0.000 2.189 481 L HA -0.236 4.109 4.340 0.009 0.000 0.214 481 L C 2.057 178.920 176.870 -0.011 0.000 1.097 481 L CA 1.042 55.856 54.840 -0.043 0.000 0.764 481 L CB -0.414 41.625 42.059 -0.032 0.000 0.900 481 L HN 0.077 nan 8.230 nan 0.000 0.436 482 E N -0.364 119.849 120.200 0.022 0.000 2.021 482 E HA -0.244 4.112 4.350 0.009 0.000 0.200 482 E C 2.276 178.902 176.600 0.043 0.000 1.015 482 E CA 2.116 58.556 56.400 0.066 0.000 0.824 482 E CB -0.645 29.118 29.700 0.105 0.000 0.762 482 E HN 0.227 nan 8.360 nan 0.000 0.454 483 T N -0.815 113.755 114.554 0.028 0.000 3.014 483 T HA 0.071 4.427 4.350 0.009 0.000 0.263 483 T C 1.723 176.415 174.700 -0.013 0.000 1.078 483 T CA 0.424 62.534 62.100 0.016 0.000 1.135 483 T CB -0.059 68.824 68.868 0.026 0.000 0.895 483 T HN -0.017 nan 8.240 nan 0.000 0.480 484 L N 0.142 121.351 121.223 -0.024 0.000 2.102 484 L HA 0.272 4.618 4.340 0.009 0.000 0.202 484 L C 0.663 177.516 176.870 -0.027 0.000 1.076 484 L CA 0.089 54.912 54.840 -0.028 0.000 0.761 484 L CB -0.199 41.838 42.059 -0.036 0.000 0.921 484 L HN 0.189 nan 8.230 nan 0.000 0.444 485 I N 0.771 121.321 120.570 -0.033 0.000 2.754 485 I HA -0.102 4.074 4.170 0.009 0.000 0.285 485 I C 1.559 177.645 176.117 -0.051 0.000 1.166 485 I CA 0.349 61.629 61.300 -0.033 0.000 1.417 485 I CB 0.811 38.791 38.000 -0.033 0.000 1.382 485 I HN 0.241 nan 8.210 nan 0.000 0.588 486 E N 2.404 122.585 120.200 -0.032 0.000 2.065 486 E HA -0.186 4.170 4.350 0.009 0.000 0.201 486 E C 0.352 176.902 176.600 -0.083 0.000 1.016 486 E CA 1.687 58.066 56.400 -0.035 0.000 0.818 486 E CB -0.523 29.174 29.700 -0.006 0.000 0.749 486 E HN 0.727 nan 8.360 nan 0.000 0.453 487 T N -2.968 111.535 114.554 -0.084 0.000 2.916 487 T HA 0.274 4.629 4.350 0.009 0.000 0.292 487 T C 0.443 175.067 174.700 -0.126 0.000 1.055 487 T CA -0.829 61.200 62.100 -0.118 0.000 1.009 487 T CB 1.510 70.372 68.868 -0.011 0.000 1.118 487 T HN 0.051 nan 8.240 nan 0.000 0.497 488 H N 0.357 119.451 119.070 0.040 0.000 2.353 488 H HA -0.013 4.548 4.556 0.009 0.000 0.300 488 H C 1.928 177.208 175.328 -0.081 0.000 1.090 488 H CA 1.941 57.991 56.048 0.003 0.000 1.327 488 H CB 0.133 29.946 29.762 0.085 0.000 1.383 488 H HN 0.847 nan 8.280 nan 0.000 0.508 489 E N 1.023 121.304 120.200 0.135 0.000 2.150 489 E HA -0.135 4.220 4.350 0.009 0.000 0.193 489 E C 2.407 179.070 176.600 0.104 0.000 0.985 489 E CA 0.257 56.735 56.400 0.129 0.000 0.814 489 E CB 0.176 30.034 29.700 0.263 0.000 0.752 489 E HN 0.250 nan 8.360 nan 0.000 0.466 490 R N -0.355 120.184 120.500 0.064 0.000 2.092 490 R HA -0.076 4.269 4.340 0.009 0.000 0.231 490 R C 2.297 178.587 176.300 -0.017 0.000 1.119 490 R CA 1.188 57.308 56.100 0.034 0.000 0.970 490 R CB -0.329 29.982 30.300 0.019 0.000 0.864 490 R HN 0.211 nan 8.270 nan 0.000 0.440 491 G N -0.002 108.779 108.800 -0.033 0.000 2.422 491 G HA2 -0.201 3.765 3.960 0.009 0.000 0.218 491 G HA3 -0.201 3.765 3.960 0.009 0.000 0.218 491 G C 1.365 176.211 174.900 -0.090 0.000 1.146 491 G CA 0.803 45.873 45.100 -0.050 0.000 0.769 491 G HN 0.199 nan 8.290 nan 0.000 0.547 492 V N 0.813 120.641 119.914 -0.144 0.000 2.307 492 V HA -0.170 3.956 4.120 0.009 0.000 0.245 492 V C 3.032 178.969 176.094 -0.261 0.000 1.045 492 V CA 2.190 64.363 62.300 -0.212 0.000 1.024 492 V CB -0.416 31.224 31.823 -0.306 0.000 0.651 492 V HN 0.508 nan 8.190 nan 0.000 0.449 493 S N -0.176 115.375 115.700 -0.247 0.000 2.370 493 S HA -0.175 4.301 4.470 0.009 0.000 0.226 493 S C 1.984 176.471 174.600 -0.188 0.000 1.033 493 S CA 1.571 59.587 58.200 -0.307 0.000 1.011 493 S CB -0.271 62.880 63.200 -0.082 0.000 0.852 493 S HN 0.404 nan 8.310 nan 0.000 0.457 494 I N 1.393 121.894 120.570 -0.114 0.000 2.252 494 I HA -0.062 4.113 4.170 0.009 0.000 0.245 494 I C 2.718 178.782 176.117 -0.088 0.000 1.102 494 I CA 1.250 62.501 61.300 -0.081 0.000 1.385 494 I CB -1.240 36.728 38.000 -0.054 0.000 1.064 494 I HN 0.392 nan 8.210 nan 0.000 0.414 495 R N 0.883 121.326 120.500 -0.096 0.000 2.105 495 R HA -0.158 4.188 4.340 0.009 0.000 0.239 495 R C 2.473 178.714 176.300 -0.098 0.000 1.135 495 R CA 1.384 57.435 56.100 -0.081 0.000 0.967 495 R CB -0.028 30.230 30.300 -0.070 0.000 0.861 495 R HN 0.280 nan 8.270 nan 0.000 0.442 496 R N -0.205 120.203 120.500 -0.153 0.000 2.081 496 R HA -0.133 4.213 4.340 0.009 0.000 0.235 496 R C 2.440 178.668 176.300 -0.119 0.000 1.131 496 R CA 1.753 57.755 56.100 -0.163 0.000 0.960 496 R CB -0.161 29.970 30.300 -0.282 0.000 0.856 496 R HN 0.374 nan 8.270 nan 0.000 0.436 497 Q N 0.081 119.813 119.800 -0.112 0.000 2.079 497 Q HA -0.142 4.204 4.340 0.009 0.000 0.200 497 Q C 1.975 177.940 176.000 -0.058 0.000 0.974 497 Q CA 1.024 56.780 55.803 -0.077 0.000 0.840 497 Q CB -0.051 28.647 28.738 -0.066 0.000 0.898 497 Q HN 0.135 nan 8.270 nan 0.000 0.430 498 L N 0.360 121.550 121.223 -0.055 0.000 2.013 498 L HA -0.215 4.130 4.340 0.009 0.000 0.212 498 L C 2.220 179.068 176.870 -0.037 0.000 1.073 498 L CA 1.491 56.306 54.840 -0.041 0.000 0.753 498 L CB -1.124 40.912 42.059 -0.037 0.000 0.890 498 L HN 0.274 nan 8.230 nan 0.000 0.432 499 L N -1.268 119.930 121.223 -0.043 0.000 2.093 499 L HA -0.130 4.215 4.340 0.009 0.000 0.208 499 L C 2.437 179.287 176.870 -0.034 0.000 1.085 499 L CA 1.528 56.347 54.840 -0.036 0.000 0.755 499 L CB -0.629 41.405 42.059 -0.041 0.000 0.904 499 L HN 0.176 nan 8.230 nan 0.000 0.435 500 S N -0.534 115.141 115.700 -0.042 0.000 2.423 500 S HA -0.131 4.344 4.470 0.009 0.000 0.231 500 S C 1.817 176.399 174.600 -0.029 0.000 1.014 500 S CA 1.159 59.336 58.200 -0.038 0.000 0.965 500 S CB -0.205 62.967 63.200 -0.047 0.000 0.785 500 S HN 0.499 nan 8.310 nan 0.000 0.495 501 K N 1.131 121.514 120.400 -0.028 0.000 2.228 501 K HA 0.064 4.389 4.320 0.009 0.000 0.202 501 K C 1.832 178.421 176.600 -0.018 0.000 1.051 501 K CA 0.705 56.978 56.287 -0.023 0.000 0.960 501 K CB -0.013 32.473 32.500 -0.023 0.000 0.743 501 K HN 0.237 nan 8.250 nan 0.000 0.458 502 K N 0.643 121.032 120.400 -0.018 0.000 2.288 502 K HA 0.036 4.361 4.320 0.009 0.000 0.201 502 K C 0.576 177.169 176.600 -0.012 0.000 1.048 502 K CA 0.392 56.671 56.287 -0.014 0.000 0.956 502 K CB 0.007 32.499 32.500 -0.012 0.000 0.746 502 K HN 0.059 nan 8.250 nan 0.000 0.461 503 L N 0.683 121.898 121.223 -0.014 0.000 2.439 503 L HA 0.039 4.384 4.340 0.009 0.000 0.261 503 L C 1.723 178.587 176.870 -0.009 0.000 1.153 503 L CA -0.288 54.545 54.840 -0.011 0.000 0.808 503 L CB 1.274 43.325 42.059 -0.013 0.000 1.126 503 L HN 0.066 nan 8.230 nan 0.000 0.460 504 S N -0.229 115.467 115.700 -0.006 0.000 2.470 504 S HA -0.055 4.421 4.470 0.009 0.000 0.225 504 S C 0.546 175.144 174.600 -0.004 0.000 1.006 504 S CA 0.186 58.383 58.200 -0.005 0.000 0.934 504 S CB 0.028 63.227 63.200 -0.003 0.000 0.778 504 S HN 0.632 nan 8.310 nan 0.000 0.517 505 E N 1.826 122.024 120.200 -0.005 0.000 2.141 505 E HA 0.466 4.821 4.350 0.009 0.000 0.259 505 E C -2.371 174.223 176.600 -0.010 0.000 0.883 505 E CA -2.532 53.865 56.400 -0.004 0.000 0.744 505 E CB 1.667 31.368 29.700 0.001 0.000 1.150 505 E HN 0.065 nan 8.360 nan 0.000 0.420 506 P HA -0.079 nan 4.420 nan 0.000 0.225 506 P C 0.453 177.736 177.300 -0.028 0.000 1.148 506 P CA 0.850 63.937 63.100 -0.021 0.000 0.779 506 P CB 0.269 31.957 31.700 -0.020 0.000 0.780 507 S N -2.703 112.982 115.700 -0.026 0.000 2.614 507 S HA 0.172 4.648 4.470 0.009 0.000 0.230 507 S C 1.583 176.163 174.600 -0.034 0.000 0.952 507 S CA -0.185 57.992 58.200 -0.040 0.000 0.949 507 S CB -0.832 62.345 63.200 -0.039 0.000 0.786 507 S HN -0.091 nan 8.310 nan 0.000 0.478 508 S N 1.954 117.642 115.700 -0.019 0.000 2.370 508 S HA 0.020 4.496 4.470 0.009 0.000 0.226 508 S C 1.310 175.907 174.600 -0.005 0.000 1.033 508 S CA 1.123 59.321 58.200 -0.003 0.000 1.011 508 S CB -0.359 62.839 63.200 -0.003 0.000 0.852 508 S HN 0.442 nan 8.310 nan 0.000 0.457 509 L N 1.804 123.010 121.223 -0.029 0.000 2.599 509 L HA 0.161 4.506 4.340 0.009 0.000 0.230 509 L C 2.149 178.988 176.870 -0.051 0.000 1.141 509 L CA 0.755 55.575 54.840 -0.033 0.000 0.877 509 L CB -1.004 41.024 42.059 -0.053 0.000 1.009 509 L HN 0.331 nan 8.230 nan 0.000 0.447 510 Q N -0.505 119.229 119.800 -0.110 0.000 2.133 510 Q HA -0.259 4.087 4.340 0.009 0.000 0.208 510 Q C 1.191 177.000 176.000 -0.318 0.000 0.991 510 Q CA 2.138 57.785 55.803 -0.261 0.000 0.867 510 Q CB -0.104 28.376 28.738 -0.429 0.000 0.911 510 Q HN 0.598 nan 8.270 nan 0.000 0.417 511 Y N -0.639 119.660 120.300 -0.002 0.000 2.467 511 Y HA 0.243 4.798 4.550 0.009 0.000 0.250 511 Y C 0.209 176.086 175.900 -0.038 0.000 1.155 511 Y CA -0.729 57.363 58.100 -0.013 0.000 1.249 511 Y CB 0.871 39.324 38.460 -0.012 0.000 1.146 511 Y HN 0.111 nan 8.280 nan 0.000 0.524 512 L N 5.387 126.650 121.223 0.066 0.000 2.342 512 L HA 0.250 4.596 4.340 0.009 0.000 0.285 512 L C -2.366 174.469 176.870 -0.058 0.000 1.095 512 L CA -1.549 53.281 54.840 -0.018 0.000 0.843 512 L CB 0.697 42.744 42.059 -0.020 0.000 1.201 512 L HN -0.044 nan 8.230 nan 0.000 0.445 513 P HA 0.116 nan 4.420 nan 0.000 0.274 513 P C -0.916 176.177 177.300 -0.345 0.000 1.237 513 P CA 0.160 63.079 63.100 -0.302 0.000 0.793 513 P CB 0.949 32.350 31.700 -0.499 0.000 0.977 514 Y N -1.390 118.824 120.300 -0.145 0.000 2.463 514 Y HA 0.374 4.930 4.550 0.009 0.000 0.288 514 Y C 0.588 176.745 175.900 0.428 0.000 1.041 514 Y CA -0.563 57.645 58.100 0.180 0.000 1.054 514 Y CB -0.103 38.448 38.460 0.151 0.000 1.380 514 Y HN -0.002 nan 8.280 nan 0.000 0.581 515 R N 3.113 123.310 120.500 -0.506 0.000 2.643 515 R HA 0.075 4.421 4.340 0.009 0.000 0.270 515 R C -0.263 176.080 176.300 0.072 0.000 1.061 515 R CA 1.068 56.967 56.100 -0.335 0.000 1.107 515 R CB 0.024 30.081 30.300 -0.405 0.000 0.999 515 R HN 0.417 nan 8.270 nan 0.000 0.460 516 D N -0.339 120.123 120.400 0.103 0.000 3.079 516 D HA -0.266 4.380 4.640 0.009 0.000 0.214 516 D C -0.533 175.814 176.300 0.078 0.000 1.145 516 D CA 1.254 55.307 54.000 0.088 0.000 0.958 516 D CB -1.318 39.509 40.800 0.045 0.000 1.117 516 D HN 0.463 nan 8.370 nan 0.000 0.416 517 Y N 1.917 122.187 120.300 -0.049 0.000 2.299 517 Y HA 0.226 4.782 4.550 0.009 0.000 0.326 517 Y C 0.763 176.450 175.900 -0.356 0.000 1.164 517 Y CA -0.686 57.214 58.100 -0.333 0.000 1.234 517 Y CB 0.621 38.735 38.460 -0.576 0.000 1.219 517 Y HN -0.106 nan 8.280 nan 0.000 0.497 518 N N 5.278 123.347 118.700 -1.053 0.000 2.605 518 N HA -0.039 4.707 4.740 0.009 0.000 0.258 518 N C -0.309 174.758 175.510 -0.738 0.000 1.156 518 N CA 0.033 52.672 53.050 -0.685 0.000 1.008 518 N CB 0.006 38.174 38.487 -0.531 0.000 1.354 518 N HN 0.789 nan 8.380 nan 0.000 0.509 519 Y N 1.050 121.203 120.300 -0.245 0.000 2.583 519 Y HA -0.128 4.427 4.550 0.009 0.000 0.293 519 Y C 2.622 178.300 175.900 -0.370 0.000 1.157 519 Y CA 0.394 58.405 58.100 -0.149 0.000 1.315 519 Y CB 0.191 38.666 38.460 0.025 0.000 1.021 519 Y HN 0.590 nan 8.280 nan 0.000 0.536 520 S N 0.269 115.820 115.700 -0.248 0.000 2.370 520 S HA -0.211 4.264 4.470 0.009 0.000 0.226 520 S C 1.709 176.199 174.600 -0.183 0.000 1.033 520 S CA 1.272 59.288 58.200 -0.307 0.000 1.011 520 S CB -0.842 62.318 63.200 -0.067 0.000 0.852 520 S HN 0.541 nan 8.310 nan 0.000 0.457 521 L N 0.916 122.054 121.223 -0.141 0.000 2.478 521 L HA 0.133 4.479 4.340 0.009 0.000 0.223 521 L C 1.999 178.843 176.870 -0.044 0.000 1.140 521 L CA 0.177 54.966 54.840 -0.086 0.000 0.842 521 L CB -0.173 41.828 42.059 -0.098 0.000 0.953 521 L HN 0.272 nan 8.230 nan 0.000 0.452 522 V N -1.764 118.133 119.914 -0.028 0.000 2.949 522 V HA 0.079 4.205 4.120 0.009 0.000 0.245 522 V C 1.188 177.318 176.094 0.061 0.000 1.086 522 V CA 0.355 62.691 62.300 0.059 0.000 1.097 522 V CB 0.016 31.948 31.823 0.181 0.000 0.762 522 V HN 0.194 nan 8.190 nan 0.000 0.470 523 M N 0.819 120.428 119.600 0.015 0.000 2.200 523 M HA 0.356 4.842 4.480 0.009 0.000 0.355 523 M C 1.475 177.803 176.300 0.047 0.000 1.283 523 M CA 0.931 56.256 55.300 0.041 0.000 1.124 523 M CB -0.574 32.041 32.600 0.024 0.000 1.625 523 M HN 0.410 nan 8.290 nan 0.000 0.463 524 G N 2.342 111.180 108.800 0.064 0.000 2.184 524 G HA2 -0.262 3.703 3.960 0.009 0.000 0.264 524 G HA3 -0.262 3.703 3.960 0.009 0.000 0.264 524 G C 0.648 175.573 174.900 0.042 0.000 0.975 524 G CA 0.931 46.065 45.100 0.056 0.000 0.642 524 G HN 0.910 nan 8.290 nan 0.000 0.536 525 A N -2.047 120.796 122.820 0.039 0.000 1.964 525 A HA 0.533 4.858 4.320 0.009 0.000 0.198 525 A C 1.999 179.604 177.584 0.035 0.000 1.599 525 A CA 1.830 53.885 52.037 0.031 0.000 0.968 525 A CB -0.129 18.884 19.000 0.022 0.000 1.029 525 A HN 0.903 nan 8.150 nan 0.000 0.508 526 C N -1.637 117.691 119.300 0.047 0.000 3.270 526 C HA 0.560 5.025 4.460 0.009 0.000 0.369 526 C C 0.566 175.595 174.990 0.064 0.000 1.326 526 C CA -0.293 58.757 59.018 0.053 0.000 1.846 526 C CB -0.624 27.152 27.740 0.059 0.000 2.534 526 C HN 0.648 nan 8.230 nan 0.000 0.649 527 C N 1.122 120.468 119.300 0.077 0.000 3.241 527 C HA 0.597 5.062 4.460 0.009 0.000 0.348 527 C C -1.904 173.137 174.990 0.086 0.000 1.180 527 C CA -0.252 58.816 59.018 0.084 0.000 1.273 527 C CB 0.949 28.755 27.740 0.109 0.000 1.620 527 C HN 0.520 nan 8.230 nan 0.000 0.510 528 E N 1.920 122.164 120.200 0.073 0.000 2.339 528 E HA 0.558 4.913 4.350 0.009 0.000 0.262 528 E C -0.230 176.410 176.600 0.067 0.000 0.934 528 E CA -0.476 55.967 56.400 0.072 0.000 0.802 528 E CB 0.551 30.284 29.700 0.056 0.000 1.275 528 E HN 0.592 nan 8.360 nan 0.000 0.427 529 N N -0.660 118.080 118.700 0.066 0.000 2.716 529 N HA -0.144 4.602 4.740 0.009 0.000 0.250 529 N C -1.006 174.530 175.510 0.042 0.000 1.033 529 N CA 0.463 53.544 53.050 0.051 0.000 0.727 529 N CB -1.588 36.926 38.487 0.044 0.000 0.950 529 N HN 0.201 nan 8.380 nan 0.000 0.541 530 V N 1.256 121.202 119.914 0.053 0.000 2.572 530 V HA 0.117 4.242 4.120 0.009 0.000 0.291 530 V C 1.847 177.957 176.094 0.027 0.000 1.039 530 V CA 0.083 62.430 62.300 0.078 0.000 1.055 530 V CB 0.891 32.804 31.823 0.151 0.000 0.969 530 V HN 0.392 nan 8.190 nan 0.000 0.482 531 I N 1.454 122.051 120.570 0.044 0.000 4.050 531 I HA 0.773 4.949 4.170 0.009 0.000 0.327 531 I C 0.605 176.743 176.117 0.036 0.000 1.473 531 I CA 0.222 61.514 61.300 -0.014 0.000 1.124 531 I CB 0.414 38.394 38.000 -0.034 0.000 1.129 531 I HN 0.749 nan 8.210 nan 0.000 0.428 532 G N 1.634 110.545 108.800 0.185 0.000 2.291 532 G HA2 0.154 4.120 3.960 0.009 0.000 0.249 532 G HA3 0.154 4.120 3.960 0.009 0.000 0.249 532 G C -1.715 173.305 174.900 0.200 0.000 1.340 532 G CA -0.222 45.018 45.100 0.233 0.000 1.017 532 G HN 0.511 nan 8.290 nan 0.000 0.470 533 Y N -2.753 117.540 120.300 -0.010 0.000 2.638 533 Y HA 0.858 5.413 4.550 0.009 0.000 0.335 533 Y C -0.692 175.156 175.900 -0.087 0.000 1.155 533 Y CA -1.765 56.240 58.100 -0.159 0.000 1.046 533 Y CB 1.805 39.964 38.460 -0.503 0.000 1.303 533 Y HN 0.833 nan 8.280 nan 0.000 0.460 534 M N 3.817 123.487 119.600 0.117 0.000 2.044 534 M HA 0.589 5.074 4.480 0.009 0.000 0.333 534 M C -2.990 173.389 176.300 0.132 0.000 1.004 534 M CA -2.897 52.446 55.300 0.071 0.000 0.954 534 M CB 0.826 33.450 32.600 0.040 0.000 1.468 534 M HN 0.477 nan 8.290 nan 0.000 0.414 535 P HA 0.263 nan 4.420 nan 0.000 0.271 535 P C -1.161 176.180 177.300 0.068 0.000 1.233 535 P CA -0.090 63.089 63.100 0.133 0.000 0.764 535 P CB 0.188 31.978 31.700 0.149 0.000 0.825 536 I N 5.410 126.011 120.570 0.052 0.000 2.362 536 I HA 0.297 4.472 4.170 0.009 0.000 0.289 536 I C -2.102 174.034 176.117 0.032 0.000 0.994 536 I CA -3.098 58.224 61.300 0.037 0.000 1.158 536 I CB 0.927 38.948 38.000 0.034 0.000 1.315 536 I HN 0.154 nan 8.210 nan 0.000 0.451 537 P HA 0.140 nan 4.420 nan 0.000 0.266 537 P C -0.564 176.750 177.300 0.023 0.000 1.195 537 P CA -0.092 63.022 63.100 0.023 0.000 0.768 537 P CB 0.684 32.395 31.700 0.018 0.000 0.838 538 V N 3.186 123.113 119.914 0.021 0.000 2.349 538 V HA 0.547 4.672 4.120 0.009 0.000 0.284 538 V C 0.799 176.905 176.094 0.020 0.000 1.014 538 V CA -0.380 61.933 62.300 0.022 0.000 0.826 538 V CB 1.214 33.050 31.823 0.021 0.000 1.009 538 V HN 0.763 nan 8.190 nan 0.000 0.431 539 G N 2.625 111.438 108.800 0.021 0.000 2.511 539 G HA2 0.613 4.578 3.960 0.009 0.000 0.316 539 G HA3 0.613 4.578 3.960 0.009 0.000 0.316 539 G C -1.026 173.888 174.900 0.023 0.000 1.210 539 G CA -0.599 44.513 45.100 0.020 0.000 0.969 539 G HN 0.626 nan 8.290 nan 0.000 0.492 540 V N -0.371 119.557 119.914 0.023 0.000 2.540 540 V HA 0.759 4.885 4.120 0.009 0.000 0.302 540 V C -0.299 175.812 176.094 0.029 0.000 1.035 540 V CA -0.565 61.752 62.300 0.028 0.000 0.873 540 V CB 1.501 33.341 31.823 0.027 0.000 0.992 540 V HN 1.239 nan 8.190 nan 0.000 0.428 541 A N 4.760 127.600 122.820 0.034 0.000 2.285 541 A HA 0.986 5.312 4.320 0.009 0.000 0.310 541 A C 0.120 177.731 177.584 0.045 0.000 1.266 541 A CA 0.307 52.365 52.037 0.035 0.000 0.832 541 A CB 0.797 19.817 19.000 0.033 0.000 1.163 541 A HN 1.851 nan 8.150 nan 0.000 0.499 542 G N 1.914 110.739 108.800 0.041 0.000 2.430 542 G HA2 0.654 4.620 3.960 0.009 0.000 0.300 542 G HA3 0.654 4.620 3.960 0.009 0.000 0.300 542 G C -3.424 171.496 174.900 0.032 0.000 1.330 542 G CA -0.666 44.462 45.100 0.047 0.000 0.813 542 G HN 0.506 nan 8.290 nan 0.000 0.487 543 P HA 0.406 nan 4.420 nan 0.000 0.276 543 P C -0.758 176.575 177.300 0.056 0.000 1.230 543 P CA -0.354 62.768 63.100 0.037 0.000 0.776 543 P CB 1.770 33.475 31.700 0.009 0.000 0.888 544 L N 4.849 126.133 121.223 0.102 0.000 2.255 544 L HA 0.274 4.620 4.340 0.009 0.000 0.289 544 L C -0.599 176.364 176.870 0.154 0.000 1.046 544 L CA -0.421 54.495 54.840 0.126 0.000 0.816 544 L CB -0.065 42.087 42.059 0.155 0.000 1.197 544 L HN 0.364 nan 8.230 nan 0.000 0.427 545 C N 6.301 125.657 119.300 0.094 0.000 2.416 545 C HA 0.524 4.989 4.460 0.009 0.000 0.355 545 C C -0.039 175.018 174.990 0.112 0.000 1.211 545 C CA -0.546 58.518 59.018 0.078 0.000 1.699 545 C CB -0.878 26.885 27.740 0.038 0.000 2.310 545 C HN 0.689 nan 8.230 nan 0.000 0.539 546 L N 4.745 126.077 121.223 0.182 0.000 2.441 546 L HA 0.444 4.789 4.340 0.009 0.000 0.270 546 L C -0.429 176.556 176.870 0.193 0.000 0.973 546 L CA 0.477 55.431 54.840 0.191 0.000 0.842 546 L CB 0.883 43.082 42.059 0.234 0.000 1.239 546 L HN 0.698 nan 8.230 nan 0.000 0.406 547 D N 4.011 124.477 120.400 0.110 0.000 2.705 547 D HA -0.230 4.415 4.640 0.009 0.000 0.240 547 D C 0.288 176.628 176.300 0.066 0.000 1.137 547 D CA 1.283 55.335 54.000 0.086 0.000 0.677 547 D CB -0.530 40.330 40.800 0.101 0.000 1.049 547 D HN 0.949 nan 8.370 nan 0.000 0.427 548 E N -1.898 118.327 120.200 0.042 0.000 2.722 548 E HA -0.289 4.066 4.350 0.009 0.000 0.265 548 E C 0.126 176.712 176.600 -0.023 0.000 1.081 548 E CA 1.372 57.778 56.400 0.010 0.000 0.781 548 E CB -0.485 29.220 29.700 0.008 0.000 1.372 548 E HN 0.547 nan 8.360 nan 0.000 0.423 549 K N -0.205 120.172 120.400 -0.037 0.000 2.395 549 K HA 0.540 4.866 4.320 0.009 0.000 0.245 549 K C -0.502 175.944 176.600 -0.258 0.000 1.017 549 K CA -0.827 55.343 56.287 -0.196 0.000 0.852 549 K CB 1.821 34.135 32.500 -0.310 0.000 1.311 549 K HN -0.050 nan 8.250 nan 0.000 0.452 550 E N 0.787 120.721 120.200 -0.443 0.000 2.256 550 E HA 0.451 4.807 4.350 0.009 0.000 0.267 550 E C -1.376 174.858 176.600 -0.610 0.000 0.892 550 E CA -0.676 55.527 56.400 -0.329 0.000 0.775 550 E CB 1.591 31.191 29.700 -0.165 0.000 1.207 550 E HN 0.247 nan 8.360 nan 0.000 0.420 551 F N 1.192 121.142 119.950 0.001 0.000 2.561 551 F HA 0.211 4.744 4.527 0.010 0.000 0.313 551 F C -0.196 175.606 175.800 0.003 0.000 1.126 551 F CA -1.048 56.953 58.000 0.001 0.000 0.918 551 F CB 1.878 40.879 39.000 0.002 0.000 1.199 551 F HN 0.093 nan 8.300 nan 0.000 0.444 552 Q N 3.538 123.440 119.800 0.170 0.000 2.390 552 Q HA 0.375 4.720 4.340 0.009 0.000 0.249 552 Q C -0.674 175.391 176.000 0.109 0.000 0.996 552 Q CA -0.469 55.397 55.803 0.105 0.000 0.899 552 Q CB 2.024 30.797 28.738 0.059 0.000 1.216 552 Q HN 0.385 nan 8.270 nan 0.000 0.465 553 V N 5.977 125.944 119.914 0.089 0.000 2.364 553 V HA 0.267 4.392 4.120 0.009 0.000 0.272 553 V C -1.981 174.140 176.094 0.045 0.000 1.036 553 V CA -1.680 60.658 62.300 0.063 0.000 0.880 553 V CB 1.129 32.980 31.823 0.046 0.000 0.991 553 V HN 0.550 nan 8.190 nan 0.000 0.460 554 P HA 0.398 nan 4.420 nan 0.000 0.280 554 P C -0.868 176.452 177.300 0.033 0.000 1.244 554 P CA -0.346 62.774 63.100 0.033 0.000 0.784 554 P CB 0.856 32.574 31.700 0.030 0.000 0.913 555 M N 2.127 121.745 119.600 0.032 0.000 2.149 555 M HA 0.449 4.935 4.480 0.009 0.000 0.273 555 M C -0.646 175.673 176.300 0.031 0.000 0.972 555 M CA -0.605 54.714 55.300 0.032 0.000 0.984 555 M CB 2.432 35.049 32.600 0.028 0.000 1.699 555 M HN 0.272 nan 8.290 nan 0.000 0.462 556 A N 2.567 125.409 122.820 0.035 0.000 2.279 556 A HA 0.743 5.069 4.320 0.009 0.000 0.306 556 A C -0.172 177.430 177.584 0.031 0.000 1.300 556 A CA -0.217 51.840 52.037 0.033 0.000 0.925 556 A CB 0.513 19.535 19.000 0.037 0.000 1.152 556 A HN 0.737 nan 8.150 nan 0.000 0.544 557 T N 0.163 114.733 114.554 0.026 0.000 2.821 557 T HA 0.544 4.900 4.350 0.009 0.000 0.306 557 T C 0.537 175.248 174.700 0.019 0.000 1.313 557 T CA 0.372 62.486 62.100 0.023 0.000 1.012 557 T CB 1.432 70.315 68.868 0.024 0.000 1.298 557 T HN 0.980 nan 8.240 nan 0.000 0.502 558 T N -0.770 113.793 114.554 0.016 0.000 3.091 558 T HA 0.373 4.729 4.350 0.009 0.000 0.277 558 T C 0.288 174.992 174.700 0.007 0.000 0.996 558 T CA -0.280 61.826 62.100 0.011 0.000 0.897 558 T CB -0.019 68.854 68.868 0.009 0.000 1.109 558 T HN 0.590 nan 8.240 nan 0.000 0.534 559 E N 1.446 121.652 120.200 0.010 0.000 2.194 559 E HA 0.500 4.855 4.350 0.009 0.000 0.284 559 E C 0.510 177.113 176.600 0.005 0.000 1.035 559 E CA -0.692 55.712 56.400 0.007 0.000 0.836 559 E CB 0.509 30.217 29.700 0.013 0.000 1.070 559 E HN 0.482 nan 8.360 nan 0.000 0.401 560 G N 2.691 111.489 108.800 -0.002 0.000 2.398 560 G HA2 0.131 4.097 3.960 0.009 0.000 0.246 560 G HA3 0.131 4.097 3.960 0.009 0.000 0.246 560 G C 0.456 175.351 174.900 -0.009 0.000 1.289 560 G CA -0.034 45.062 45.100 -0.006 0.000 0.869 560 G HN 0.933 nan 8.290 nan 0.000 0.543 561 C N 1.119 120.416 119.300 -0.006 0.000 5.319 561 C HA -0.190 4.275 4.460 0.009 0.000 0.239 561 C C 2.292 177.284 174.990 0.004 0.000 1.472 561 C CA 0.454 59.468 59.018 -0.008 0.000 1.403 561 C CB -2.044 25.681 27.740 -0.024 0.000 2.126 561 C HN 0.838 nan 8.230 nan 0.000 0.613 562 L N 1.558 122.790 121.223 0.015 0.000 2.046 562 L HA -0.040 4.305 4.340 0.009 0.000 0.208 562 L C 2.224 179.124 176.870 0.050 0.000 1.077 562 L CA 2.655 57.522 54.840 0.044 0.000 0.747 562 L CB -0.489 41.602 42.059 0.055 0.000 0.896 562 L HN 0.352 nan 8.230 nan 0.000 0.432 563 V N -0.145 119.789 119.914 0.034 0.000 2.453 563 V HA -0.165 3.960 4.120 0.009 0.000 0.247 563 V C 2.751 178.861 176.094 0.027 0.000 1.048 563 V CA 1.369 63.688 62.300 0.031 0.000 1.049 563 V CB -1.219 30.619 31.823 0.024 0.000 0.672 563 V HN 0.579 nan 8.190 nan 0.000 0.457 564 A N -0.612 122.220 122.820 0.019 0.000 1.930 564 A HA -0.199 4.127 4.320 0.009 0.000 0.217 564 A C 2.547 180.141 177.584 0.018 0.000 1.175 564 A CA 2.030 54.075 52.037 0.014 0.000 0.627 564 A CB -0.678 18.325 19.000 0.005 0.000 0.815 564 A HN 0.464 nan 8.150 nan 0.000 0.443 565 S N -0.770 114.943 115.700 0.022 0.000 2.356 565 S HA -0.142 4.333 4.470 0.009 0.000 0.223 565 S C 2.044 176.673 174.600 0.049 0.000 1.032 565 S CA 2.236 60.453 58.200 0.029 0.000 1.005 565 S CB -0.573 62.642 63.200 0.025 0.000 0.867 565 S HN 0.601 nan 8.310 nan 0.000 0.449 566 T N 2.210 116.800 114.554 0.061 0.000 2.867 566 T HA -0.041 4.314 4.350 0.009 0.000 0.268 566 T C 1.817 176.540 174.700 0.037 0.000 1.057 566 T CA 1.106 63.240 62.100 0.056 0.000 1.136 566 T CB -0.536 68.362 68.868 0.049 0.000 0.874 566 T HN 0.511 nan 8.240 nan 0.000 0.466 567 N N 0.966 119.685 118.700 0.032 0.000 2.188 567 N HA -0.100 4.645 4.740 0.009 0.000 0.184 567 N C 2.156 177.680 175.510 0.023 0.000 1.018 567 N CA 0.774 53.840 53.050 0.026 0.000 0.858 567 N CB -0.025 38.476 38.487 0.022 0.000 0.989 567 N HN 0.331 nan 8.380 nan 0.000 0.426 568 R N 0.153 120.666 120.500 0.022 0.000 2.075 568 R HA -0.060 4.285 4.340 0.009 0.000 0.232 568 R C 2.218 178.530 176.300 0.020 0.000 1.126 568 R CA 1.530 57.641 56.100 0.018 0.000 0.963 568 R CB -0.513 29.797 30.300 0.015 0.000 0.858 568 R HN 0.191 nan 8.270 nan 0.000 0.435 569 G N -0.090 108.726 108.800 0.026 0.000 2.432 569 G HA2 -0.252 3.714 3.960 0.009 0.000 0.219 569 G HA3 -0.252 3.714 3.960 0.009 0.000 0.219 569 G C 1.462 176.373 174.900 0.019 0.000 1.135 569 G CA 0.861 45.975 45.100 0.024 0.000 0.767 569 G HN 0.409 nan 8.290 nan 0.000 0.550 570 C N -0.255 119.059 119.300 0.023 0.000 2.440 570 C HA 0.095 4.561 4.460 0.009 0.000 0.278 570 C C 2.835 177.838 174.990 0.022 0.000 1.295 570 C CA 0.870 59.904 59.018 0.026 0.000 1.738 570 C CB -0.513 27.247 27.740 0.032 0.000 1.987 570 C HN 0.486 nan 8.230 nan 0.000 0.492 571 R N 1.897 122.409 120.500 0.019 0.000 2.075 571 R HA -0.018 4.328 4.340 0.009 0.000 0.232 571 R C 2.112 178.420 176.300 0.013 0.000 1.126 571 R CA 2.099 58.208 56.100 0.015 0.000 0.963 571 R CB -0.852 29.456 30.300 0.013 0.000 0.858 571 R HN 0.419 nan 8.270 nan 0.000 0.435 572 A N 0.424 123.252 122.820 0.013 0.000 1.902 572 A HA -0.104 4.221 4.320 0.009 0.000 0.217 572 A C 2.319 179.909 177.584 0.010 0.000 1.181 572 A CA 1.693 53.737 52.037 0.011 0.000 0.623 572 A CB -0.611 18.395 19.000 0.010 0.000 0.818 572 A HN 0.376 nan 8.150 nan 0.000 0.443 573 I N -0.398 120.178 120.570 0.010 0.000 2.226 573 I HA -0.188 3.987 4.170 0.009 0.000 0.245 573 I C 2.673 178.799 176.117 0.014 0.000 1.100 573 I CA 1.076 62.382 61.300 0.009 0.000 1.374 573 I CB -0.537 37.469 38.000 0.010 0.000 1.057 573 I HN 0.402 nan 8.210 nan 0.000 0.413 574 G N 0.883 109.693 108.800 0.017 0.000 2.418 574 G HA2 -0.173 3.792 3.960 0.009 0.000 0.217 574 G HA3 -0.173 3.792 3.960 0.009 0.000 0.217 574 G C 1.632 176.540 174.900 0.012 0.000 1.158 574 G CA 0.391 45.501 45.100 0.016 0.000 0.771 574 G HN 0.291 nan 8.290 nan 0.000 0.545 575 L N 0.921 122.151 121.223 0.011 0.000 2.552 575 L HA 0.153 4.498 4.340 0.009 0.000 0.227 575 L C 2.492 179.369 176.870 0.012 0.000 1.146 575 L CA 0.370 55.217 54.840 0.010 0.000 0.858 575 L CB 0.130 42.195 42.059 0.010 0.000 0.969 575 L HN 0.306 nan 8.230 nan 0.000 0.451 576 G N -1.455 107.353 108.800 0.013 0.000 3.284 576 G HA2 0.331 4.296 3.960 0.009 0.000 0.236 576 G HA3 0.331 4.296 3.960 0.009 0.000 0.236 576 G C 1.199 176.110 174.900 0.018 0.000 1.158 576 G CA 0.413 45.522 45.100 0.016 0.000 0.774 576 G HN 0.399 nan 8.290 nan 0.000 0.545 577 G N -1.372 107.438 108.800 0.016 0.000 2.176 577 G HA2 0.285 4.251 3.960 0.009 0.000 0.253 577 G HA3 0.285 4.251 3.960 0.009 0.000 0.253 577 G C 0.898 175.810 174.900 0.020 0.000 0.979 577 G CA 0.545 45.655 45.100 0.017 0.000 0.641 577 G HN 2.160 nan 8.290 nan 0.000 0.530 578 G N -1.480 107.333 108.800 0.021 0.000 2.612 578 G HA2 0.530 4.496 3.960 0.009 0.000 0.686 578 G HA3 0.530 4.496 3.960 0.009 0.000 0.686 578 G C -0.112 174.804 174.900 0.026 0.000 1.274 578 G CA 0.772 45.888 45.100 0.026 0.000 0.849 578 G HN 2.223 nan 8.290 nan 0.000 0.595 579 A N -0.179 122.659 122.820 0.031 0.000 2.337 579 A HA 0.964 5.289 4.320 0.009 0.000 0.331 579 A C 0.306 177.910 177.584 0.033 0.000 1.137 579 A CA 0.385 52.435 52.037 0.022 0.000 0.807 579 A CB 1.624 20.632 19.000 0.013 0.000 1.250 579 A HN 1.926 nan 8.150 nan 0.000 0.468 580 S N 0.517 116.233 115.700 0.026 0.000 2.521 580 S HA 0.757 5.233 4.470 0.009 0.000 0.295 580 S C -0.305 174.307 174.600 0.020 0.000 1.098 580 S CA -0.433 57.786 58.200 0.032 0.000 0.999 580 S CB 1.562 64.785 63.200 0.038 0.000 1.034 580 S HN 1.282 nan 8.310 nan 0.000 0.483 581 S N 2.514 118.224 115.700 0.018 0.000 2.599 581 S HA 0.827 5.303 4.470 0.009 0.000 0.287 581 S C -1.341 173.262 174.600 0.004 0.000 1.105 581 S CA -1.139 57.064 58.200 0.004 0.000 0.899 581 S CB 1.588 64.782 63.200 -0.010 0.000 1.100 581 S HN 0.520 nan 8.310 nan 0.000 0.482 582 R N 0.778 121.275 120.500 -0.004 0.000 2.604 582 R HA 0.495 4.841 4.340 0.009 0.000 0.281 582 R C -1.495 174.795 176.300 -0.017 0.000 1.020 582 R CA -0.724 55.372 56.100 -0.007 0.000 0.899 582 R CB 1.897 32.194 30.300 -0.004 0.000 1.205 582 R HN 0.625 nan 8.270 nan 0.000 0.450 583 V N 5.038 124.941 119.914 -0.018 0.000 2.455 583 V HA 0.128 4.253 4.120 0.009 0.000 0.273 583 V C 1.628 177.707 176.094 -0.025 0.000 1.045 583 V CA 0.083 62.369 62.300 -0.023 0.000 0.976 583 V CB 0.822 32.632 31.823 -0.022 0.000 0.993 583 V HN 0.632 nan 8.190 nan 0.000 0.475 584 L N 4.019 125.222 121.223 -0.034 0.000 2.298 584 L HA 0.470 4.816 4.340 0.009 0.000 0.209 584 L C 0.962 177.808 176.870 -0.041 0.000 1.084 584 L CA 0.912 55.728 54.840 -0.040 0.000 0.816 584 L CB -0.028 41.997 42.059 -0.056 0.000 0.967 584 L HN 0.743 nan 8.230 nan 0.000 0.460 585 A N -1.118 121.678 122.820 -0.040 0.000 2.594 585 A HA 0.647 4.973 4.320 0.009 0.000 0.291 585 A C -1.854 175.715 177.584 -0.026 0.000 1.105 585 A CA -0.358 51.658 52.037 -0.035 0.000 0.694 585 A CB 1.914 20.885 19.000 -0.048 0.000 1.291 585 A HN -0.035 nan 8.150 nan 0.000 0.410 586 D N -0.602 119.787 120.400 -0.017 0.000 2.591 586 D HA 0.529 5.175 4.640 0.009 0.000 0.222 586 D C -0.661 175.641 176.300 0.003 0.000 1.360 586 D CA 0.939 54.933 54.000 -0.010 0.000 0.967 586 D CB 1.419 42.212 40.800 -0.012 0.000 1.456 586 D HN 1.517 nan 8.370 nan 0.000 0.588 587 G N 2.468 111.275 108.800 0.011 0.000 1.895 587 G HA2 0.347 4.313 3.960 0.009 0.000 0.302 587 G HA3 0.347 4.313 3.960 0.009 0.000 0.302 587 G C -0.807 174.119 174.900 0.043 0.000 1.691 587 G CA -0.913 44.207 45.100 0.032 0.000 0.929 587 G HN 0.334 nan 8.290 nan 0.000 0.629 588 M N 2.670 122.307 119.600 0.062 0.000 2.243 588 M HA 0.657 5.143 4.480 0.009 0.000 0.341 588 M C 0.866 177.232 176.300 0.111 0.000 1.130 588 M CA -0.132 55.214 55.300 0.076 0.000 1.162 588 M CB 0.659 33.306 32.600 0.079 0.000 1.497 588 M HN 0.831 nan 8.290 nan 0.000 0.456 589 T N 2.085 116.704 114.554 0.110 0.000 2.930 589 T HA 0.898 5.253 4.350 0.009 0.000 0.290 589 T C -0.828 173.978 174.700 0.177 0.000 1.052 589 T CA -1.007 61.182 62.100 0.148 0.000 1.017 589 T CB 1.659 70.589 68.868 0.103 0.000 1.137 589 T HN 0.740 nan 8.240 nan 0.000 0.511 590 R N -0.475 120.174 120.500 0.249 0.000 2.584 590 R HA 0.658 5.004 4.340 0.009 0.000 0.276 590 R C -0.481 176.024 176.300 0.342 0.000 1.046 590 R CA -0.476 55.773 56.100 0.249 0.000 0.906 590 R CB 1.729 32.158 30.300 0.215 0.000 1.215 590 R HN 1.120 nan 8.270 nan 0.000 0.449 591 G N 4.929 113.917 108.800 0.312 0.000 4.782 591 G HA2 0.320 4.286 3.960 0.009 0.000 0.327 591 G HA3 0.320 4.286 3.960 0.009 0.000 0.327 591 G C -2.493 172.636 174.900 0.381 0.000 1.466 591 G CA -1.144 44.202 45.100 0.410 0.000 1.017 591 G HN 0.449 nan 8.290 nan 0.000 0.543 592 P HA 0.161 nan 4.420 nan 0.000 0.269 592 P C -0.168 177.225 177.300 0.154 0.000 1.215 592 P CA -0.125 63.107 63.100 0.221 0.000 0.780 592 P CB 2.376 34.193 31.700 0.196 0.000 0.898 593 V N 3.627 123.559 119.914 0.030 0.000 2.417 593 V HA 0.403 4.528 4.120 0.009 0.000 0.291 593 V C 0.030 176.018 176.094 -0.177 0.000 1.024 593 V CA -0.655 61.499 62.300 -0.244 0.000 0.861 593 V CB 1.393 32.987 31.823 -0.383 0.000 0.985 593 V HN 0.454 nan 8.190 nan 0.000 0.436 594 V N 5.130 124.917 119.914 -0.212 0.000 3.177 594 V HA 0.797 4.923 4.120 0.009 0.000 0.319 594 V C -0.513 175.476 176.094 -0.175 0.000 1.125 594 V CA -1.035 61.183 62.300 -0.136 0.000 1.029 594 V CB 2.085 33.865 31.823 -0.072 0.000 1.119 594 V HN 0.917 nan 8.190 nan 0.000 0.452 595 R N 1.622 122.052 120.500 -0.116 0.000 2.574 595 R HA 0.661 5.006 4.340 0.009 0.000 0.288 595 R C -1.621 174.634 176.300 -0.075 0.000 1.004 595 R CA -0.794 55.243 56.100 -0.104 0.000 0.895 595 R CB 1.981 32.233 30.300 -0.080 0.000 1.191 595 R HN 0.542 nan 8.270 nan 0.000 0.444 596 L N 2.780 123.955 121.223 -0.079 0.000 2.358 596 L HA 0.417 4.762 4.340 0.009 0.000 0.268 596 L C -1.488 175.360 176.870 -0.037 0.000 1.032 596 L CA -2.431 52.374 54.840 -0.058 0.000 0.805 596 L CB 1.452 43.457 42.059 -0.090 0.000 1.253 596 L HN 0.317 nan 8.230 nan 0.000 0.452 597 P HA -0.047 nan 4.420 nan 0.000 0.218 597 P C 0.020 177.312 177.300 -0.013 0.000 1.149 597 P CA 1.312 64.406 63.100 -0.010 0.000 0.817 597 P CB 0.323 32.024 31.700 0.002 0.000 0.785 598 R N -2.295 118.194 120.500 -0.018 0.000 2.867 598 R HA 0.562 4.908 4.340 0.009 0.000 0.268 598 R C 0.909 177.192 176.300 -0.029 0.000 1.014 598 R CA -0.562 55.528 56.100 -0.017 0.000 0.946 598 R CB 0.655 30.950 30.300 -0.008 0.000 1.208 598 R HN -0.162 nan 8.270 nan 0.000 0.477 599 A N 0.325 123.131 122.820 -0.023 0.000 2.015 599 A HA -0.109 4.216 4.320 0.009 0.000 0.219 599 A C 1.783 179.350 177.584 -0.029 0.000 1.163 599 A CA 1.393 53.413 52.037 -0.028 0.000 0.646 599 A CB -0.568 18.422 19.000 -0.016 0.000 0.806 599 A HN 0.714 nan 8.150 nan 0.000 0.448 600 C N -0.236 119.053 119.300 -0.019 0.000 2.435 600 C HA -0.056 4.409 4.460 0.009 0.000 0.279 600 C C 2.222 177.198 174.990 -0.023 0.000 1.321 600 C CA 0.879 59.889 59.018 -0.013 0.000 1.752 600 C CB -0.951 26.789 27.740 0.000 0.000 1.959 600 C HN 0.603 nan 8.230 nan 0.000 0.500 601 D N 1.223 121.603 120.400 -0.034 0.000 2.123 601 D HA -0.087 4.559 4.640 0.009 0.000 0.200 601 D C 2.321 178.536 176.300 -0.141 0.000 0.976 601 D CA 1.834 55.798 54.000 -0.059 0.000 0.831 601 D CB -0.641 40.135 40.800 -0.040 0.000 0.974 601 D HN 0.604 nan 8.370 nan 0.000 0.469 602 S N 1.010 116.636 115.700 -0.123 0.000 2.399 602 S HA -0.067 4.409 4.470 0.009 0.000 0.231 602 S C 2.156 176.676 174.600 -0.134 0.000 1.022 602 S CA 1.132 59.241 58.200 -0.152 0.000 0.983 602 S CB -0.261 62.869 63.200 -0.116 0.000 0.803 602 S HN 0.227 nan 8.310 nan 0.000 0.480 603 A N 1.475 124.244 122.820 -0.085 0.000 1.969 603 A HA -0.008 4.317 4.320 0.009 0.000 0.218 603 A C 2.171 179.729 177.584 -0.044 0.000 1.169 603 A CA 1.344 53.348 52.037 -0.054 0.000 0.635 603 A CB -0.690 18.295 19.000 -0.026 0.000 0.810 603 A HN 0.674 nan 8.150 nan 0.000 0.445 604 E N -0.145 120.020 120.200 -0.060 0.000 2.106 604 E HA -0.110 4.245 4.350 0.009 0.000 0.192 604 E C 1.776 178.327 176.600 -0.082 0.000 0.984 604 E CA 1.302 57.695 56.400 -0.011 0.000 0.806 604 E CB -0.024 29.700 29.700 0.041 0.000 0.750 604 E HN 0.366 nan 8.360 nan 0.000 0.458 605 V N 1.431 121.126 119.914 -0.364 0.000 2.453 605 V HA -0.198 3.927 4.120 0.009 0.000 0.247 605 V C 2.447 178.497 176.094 -0.074 0.000 1.048 605 V CA 1.674 63.666 62.300 -0.515 0.000 1.049 605 V CB -0.438 30.956 31.823 -0.716 0.000 0.672 605 V HN 0.224 nan 8.190 nan 0.000 0.457 606 K N 0.566 120.926 120.400 -0.066 0.000 2.026 606 K HA -0.178 4.147 4.320 0.009 0.000 0.208 606 K C 2.190 178.814 176.600 0.039 0.000 1.048 606 K CA 1.653 57.929 56.287 -0.018 0.000 0.929 606 K CB -0.278 32.191 32.500 -0.052 0.000 0.713 606 K HN 0.424 nan 8.250 nan 0.000 0.439 607 A N 0.286 123.143 122.820 0.061 0.000 1.930 607 A HA -0.179 4.147 4.320 0.009 0.000 0.217 607 A C 1.900 179.572 177.584 0.147 0.000 1.175 607 A CA 1.261 53.346 52.037 0.081 0.000 0.627 607 A CB -0.969 18.080 19.000 0.081 0.000 0.815 607 A HN 0.711 nan 8.150 nan 0.000 0.443 608 W N 0.518 121.847 121.300 0.048 0.000 2.381 608 W HA -0.103 4.562 4.660 0.008 0.000 0.301 608 W C 1.597 178.154 176.519 0.062 0.000 1.205 608 W CA 1.670 59.075 57.345 0.100 0.000 1.285 608 W CB -0.165 29.459 29.460 0.273 0.000 1.133 608 W HN 0.235 nan 8.180 nan 0.000 0.521 609 L N 0.398 121.828 121.223 0.346 0.000 2.275 609 L HA -0.152 4.194 4.340 0.009 0.000 0.215 609 L C 2.028 178.899 176.870 0.002 0.000 1.119 609 L CA 1.364 56.311 54.840 0.178 0.000 0.790 609 L CB -0.553 41.631 42.059 0.208 0.000 0.919 609 L HN 0.035 nan 8.230 nan 0.000 0.443 610 E N -0.823 119.360 120.200 -0.028 0.000 2.385 610 E HA -0.033 4.322 4.350 0.009 0.000 0.194 610 E C 0.830 177.364 176.600 -0.109 0.000 1.013 610 E CA 0.289 56.641 56.400 -0.079 0.000 0.866 610 E CB 0.226 29.889 29.700 -0.062 0.000 0.832 610 E HN 0.459 nan 8.360 nan 0.000 0.500 611 T N -1.026 113.440 114.554 -0.146 0.000 2.898 611 T HA 0.028 4.384 4.350 0.009 0.000 0.301 611 T C 1.472 176.074 174.700 -0.164 0.000 1.049 611 T CA -0.003 61.995 62.100 -0.170 0.000 1.095 611 T CB 1.648 70.374 68.868 -0.236 0.000 0.976 611 T HN 0.014 nan 8.240 nan 0.000 0.539 612 S N 1.019 116.652 115.700 -0.112 0.000 2.383 612 S HA -0.169 4.306 4.470 0.009 0.000 0.227 612 S C 1.794 176.354 174.600 -0.067 0.000 1.026 612 S CA 0.817 58.989 58.200 -0.047 0.000 0.981 612 S CB -0.576 62.603 63.200 -0.034 0.000 0.818 612 S HN 0.906 nan 8.310 nan 0.000 0.472 613 E N 1.907 122.014 120.200 -0.154 0.000 2.107 613 E HA -0.026 4.329 4.350 0.009 0.000 0.191 613 E C 2.170 178.541 176.600 -0.383 0.000 0.982 613 E CA 1.251 57.533 56.400 -0.195 0.000 0.809 613 E CB -1.132 28.472 29.700 -0.160 0.000 0.756 613 E HN 0.582 nan 8.360 nan 0.000 0.459 614 G N 0.885 109.277 108.800 -0.681 0.000 2.404 614 G HA2 -0.256 3.709 3.960 0.009 0.000 0.215 614 G HA3 -0.256 3.709 3.960 0.009 0.000 0.215 614 G C 1.356 175.834 174.900 -0.703 0.000 1.174 614 G CA 0.637 44.906 45.100 -1.386 0.000 0.780 614 G HN 0.326 nan 8.290 nan 0.000 0.537 615 F N 2.547 122.229 119.950 -0.446 0.000 2.216 615 F HA 0.101 4.633 4.527 0.008 0.000 0.300 615 F C 2.649 178.373 175.800 -0.127 0.000 1.085 615 F CA 1.100 58.973 58.000 -0.211 0.000 1.326 615 F CB -0.144 38.759 39.000 -0.162 0.000 1.027 615 F HN 0.218 nan 8.300 nan 0.000 0.497 616 A N -0.274 122.410 122.820 -0.227 0.000 1.930 616 A HA -0.076 4.249 4.320 0.009 0.000 0.217 616 A C 2.318 179.788 177.584 -0.191 0.000 1.175 616 A CA 1.698 53.598 52.037 -0.229 0.000 0.627 616 A CB -1.308 17.638 19.000 -0.089 0.000 0.815 616 A HN 0.252 nan 8.150 nan 0.000 0.443 617 V N 0.577 120.404 119.914 -0.145 0.000 2.343 617 V HA -0.228 3.897 4.120 0.009 0.000 0.247 617 V C 2.393 178.506 176.094 0.032 0.000 1.051 617 V CA 1.753 64.044 62.300 -0.015 0.000 1.036 617 V CB -0.550 31.293 31.823 0.033 0.000 0.654 617 V HN 0.517 nan 8.190 nan 0.000 0.451 618 I N 0.073 120.645 120.570 0.003 0.000 2.439 618 I HA -0.169 4.006 4.170 0.009 0.000 0.251 618 I C 2.383 178.509 176.117 0.016 0.000 1.139 618 I CA 1.555 62.918 61.300 0.106 0.000 1.438 618 I CB -1.075 37.043 38.000 0.197 0.000 1.085 618 I HN 0.382 nan 8.210 nan 0.000 0.427 619 K N 1.292 121.524 120.400 -0.279 0.000 2.097 619 K HA -0.210 4.115 4.320 0.009 0.000 0.205 619 K C 2.081 178.654 176.600 -0.046 0.000 1.050 619 K CA 1.389 57.493 56.287 -0.305 0.000 0.938 619 K CB 0.009 32.095 32.500 -0.690 0.000 0.718 619 K HN 0.238 nan 8.250 nan 0.000 0.442 620 E N -0.179 119.997 120.200 -0.039 0.000 2.077 620 E HA -0.188 4.167 4.350 0.009 0.000 0.193 620 E C 1.779 178.422 176.600 0.071 0.000 0.989 620 E CA 1.063 57.477 56.400 0.022 0.000 0.800 620 E CB -0.125 29.587 29.700 0.019 0.000 0.746 620 E HN 0.447 nan 8.360 nan 0.000 0.452 621 A N 0.486 123.365 122.820 0.098 0.000 1.898 621 A HA -0.167 4.159 4.320 0.009 0.000 0.216 621 A C 1.996 179.648 177.584 0.113 0.000 1.181 621 A CA 1.171 53.271 52.037 0.105 0.000 0.620 621 A CB -0.866 18.213 19.000 0.132 0.000 0.819 621 A HN 0.490 nan 8.150 nan 0.000 0.442 622 F N 1.061 121.024 119.950 0.023 0.000 2.102 622 F HA -0.193 4.340 4.527 0.008 0.000 0.298 622 F C 1.520 177.331 175.800 0.018 0.000 1.105 622 F CA 2.145 60.159 58.000 0.023 0.000 1.239 622 F CB -0.031 39.016 39.000 0.078 0.000 0.991 622 F HN 0.233 nan 8.300 nan 0.000 0.474 623 D N -0.633 119.942 120.400 0.292 0.000 2.317 623 D HA -0.086 4.559 4.640 0.009 0.000 0.211 623 D C 2.363 178.704 176.300 0.068 0.000 0.966 623 D CA 1.169 55.292 54.000 0.205 0.000 0.876 623 D CB -0.344 40.554 40.800 0.164 0.000 0.927 623 D HN 0.357 nan 8.370 nan 0.000 0.519 624 S N -0.581 115.138 115.700 0.032 0.000 2.489 624 S HA -0.106 4.370 4.470 0.009 0.000 0.228 624 S C 1.913 176.491 174.600 -0.038 0.000 0.995 624 S CA 1.148 59.347 58.200 -0.002 0.000 0.934 624 S CB -0.597 62.606 63.200 0.005 0.000 0.771 624 S HN 0.303 nan 8.310 nan 0.000 0.522 625 T N -1.518 112.989 114.554 -0.077 0.000 3.055 625 T HA 0.260 4.616 4.350 0.009 0.000 0.265 625 T C 0.651 175.294 174.700 -0.094 0.000 1.111 625 T CA 0.500 62.535 62.100 -0.110 0.000 1.118 625 T CB -0.190 68.560 68.868 -0.197 0.000 0.909 625 T HN 0.424 nan 8.240 nan 0.000 0.501 626 S N 0.103 115.757 115.700 -0.076 0.000 2.552 626 S HA 0.366 4.841 4.470 0.009 0.000 0.272 626 S C 0.599 175.154 174.600 -0.076 0.000 1.150 626 S CA -0.801 57.356 58.200 -0.070 0.000 0.849 626 S CB 1.417 64.597 63.200 -0.034 0.000 1.113 626 S HN 0.444 nan 8.310 nan 0.000 0.458 627 R N 1.428 121.813 120.500 -0.192 0.000 2.148 627 R HA 0.124 4.469 4.340 0.009 0.000 0.223 627 R C 1.027 177.192 176.300 -0.225 0.000 1.088 627 R CA 1.497 57.434 56.100 -0.271 0.000 0.985 627 R CB -0.548 29.482 30.300 -0.450 0.000 0.880 627 R HN 0.578 nan 8.270 nan 0.000 0.451 628 F N 1.451 121.426 119.950 0.042 0.000 2.754 628 F HA 0.339 4.871 4.527 0.009 0.000 0.297 628 F C 1.078 176.941 175.800 0.105 0.000 1.122 628 F CA -0.497 57.539 58.000 0.061 0.000 1.400 628 F CB 0.352 39.382 39.000 0.050 0.000 1.117 628 F HN 0.032 nan 8.300 nan 0.000 0.587 629 A N 1.492 124.466 122.820 0.256 0.000 2.489 629 A HA 0.363 4.688 4.320 0.009 0.000 0.289 629 A C -0.020 177.774 177.584 0.350 0.000 1.216 629 A CA 0.057 52.293 52.037 0.331 0.000 0.883 629 A CB -0.364 18.733 19.000 0.161 0.000 1.110 629 A HN 0.272 nan 8.150 nan 0.000 0.523 630 R N 2.134 122.827 120.500 0.322 0.000 2.472 630 R HA 0.338 4.684 4.340 0.009 0.000 0.294 630 R C -0.954 175.405 176.300 0.098 0.000 1.243 630 R CA -0.500 55.718 56.100 0.196 0.000 1.023 630 R CB 0.920 31.312 30.300 0.152 0.000 1.157 630 R HN 0.680 nan 8.270 nan 0.000 0.530 631 L N 2.628 123.840 121.223 -0.019 0.000 2.462 631 L HA 0.146 4.492 4.340 0.009 0.000 0.272 631 L C 0.057 176.958 176.870 0.050 0.000 1.166 631 L CA 0.869 55.569 54.840 -0.233 0.000 0.880 631 L CB 0.466 42.257 42.059 -0.446 0.000 1.142 631 L HN 0.604 nan 8.230 nan 0.000 0.473 632 Q N 2.450 122.279 119.800 0.047 0.000 2.173 632 Q HA 0.265 4.611 4.340 0.009 0.000 0.186 632 Q C -0.411 175.643 176.000 0.091 0.000 1.018 632 Q CA -1.030 54.828 55.803 0.091 0.000 1.064 632 Q CB 0.443 29.195 28.738 0.023 0.000 1.130 632 Q HN 0.449 nan 8.270 nan 0.000 0.553 633 K N 0.840 121.194 120.400 -0.077 0.000 2.530 633 K HA -0.027 4.298 4.320 0.009 0.000 0.280 633 K C -1.134 175.387 176.600 -0.130 0.000 1.004 633 K CA 0.163 56.302 56.287 -0.247 0.000 1.071 633 K CB -0.020 32.364 32.500 -0.194 0.000 0.876 633 K HN 0.281 nan 8.250 nan 0.000 0.487 634 L N 4.422 125.538 121.223 -0.180 0.000 2.326 634 L HA 0.278 4.624 4.340 0.009 0.000 0.278 634 L C -0.663 176.180 176.870 -0.046 0.000 1.092 634 L CA -0.018 54.762 54.840 -0.100 0.000 0.810 634 L CB 0.837 42.840 42.059 -0.093 0.000 1.153 634 L HN 0.771 nan 8.230 nan 0.000 0.439 635 H N 1.455 120.489 119.070 -0.060 0.000 2.505 635 H HA 0.680 5.242 4.556 0.009 0.000 0.338 635 H C -0.706 174.683 175.328 0.102 0.000 1.057 635 H CA -0.332 55.727 56.048 0.019 0.000 1.202 635 H CB 1.155 30.944 29.762 0.044 0.000 1.466 635 H HN 0.719 nan 8.280 nan 0.000 0.499 636 T N 1.390 115.693 114.554 -0.419 0.000 2.916 636 T HA 0.605 4.961 4.350 0.009 0.000 0.292 636 T C -0.669 173.877 174.700 -0.257 0.000 1.055 636 T CA -1.056 60.922 62.100 -0.204 0.000 1.009 636 T CB 1.664 70.438 68.868 -0.157 0.000 1.118 636 T HN 0.506 nan 8.240 nan 0.000 0.497 637 S N 0.793 116.395 115.700 -0.163 0.000 2.546 637 S HA 0.669 5.144 4.470 0.009 0.000 0.272 637 S C -1.341 173.242 174.600 -0.028 0.000 1.140 637 S CA -0.894 57.248 58.200 -0.097 0.000 0.920 637 S CB 0.836 63.985 63.200 -0.085 0.000 1.083 637 S HN 0.763 nan 8.310 nan 0.000 0.476 638 I N 3.220 123.790 120.570 -0.001 0.000 2.412 638 I HA 0.662 4.837 4.170 0.009 0.000 0.296 638 I C 0.053 176.209 176.117 0.066 0.000 0.987 638 I CA -0.566 60.747 61.300 0.021 0.000 1.180 638 I CB 1.832 39.822 38.000 -0.017 0.000 1.340 638 I HN 0.822 nan 8.210 nan 0.000 0.455 639 A N 5.220 128.107 122.820 0.113 0.000 2.709 639 A HA 0.693 5.018 4.320 0.009 0.000 0.332 639 A C 0.413 178.032 177.584 0.058 0.000 1.241 639 A CA 0.140 52.240 52.037 0.105 0.000 0.782 639 A CB 0.190 19.304 19.000 0.189 0.000 1.109 639 A HN 1.072 nan 8.150 nan 0.000 0.472 640 G N 2.767 111.582 108.800 0.025 0.000 2.536 640 G HA2 -0.363 3.603 3.960 0.009 0.000 0.280 640 G HA3 -0.363 3.603 3.960 0.009 0.000 0.280 640 G C 1.021 175.912 174.900 -0.015 0.000 1.152 640 G CA 0.615 45.719 45.100 0.007 0.000 0.970 640 G HN 1.520 nan 8.290 nan 0.000 0.549 641 R N 1.383 121.869 120.500 -0.024 0.000 2.320 641 R HA 0.174 4.520 4.340 0.009 0.000 0.211 641 R C 0.067 176.317 176.300 -0.082 0.000 0.931 641 R CA 0.345 56.416 56.100 -0.048 0.000 1.071 641 R CB -0.267 30.010 30.300 -0.039 0.000 1.025 641 R HN 0.368 nan 8.270 nan 0.000 0.495 642 N N 1.602 120.250 118.700 -0.087 0.000 2.530 642 N HA 0.208 4.954 4.740 0.009 0.000 0.277 642 N C -1.150 174.214 175.510 -0.243 0.000 1.168 642 N CA -0.445 52.483 53.050 -0.203 0.000 0.979 642 N CB 1.574 39.944 38.487 -0.196 0.000 1.141 642 N HN 0.122 nan 8.380 nan 0.000 0.459 643 L N 2.548 123.537 121.223 -0.389 0.000 2.441 643 L HA 0.422 4.768 4.340 0.009 0.000 0.270 643 L C -1.802 174.796 176.870 -0.453 0.000 0.973 643 L CA -0.643 54.017 54.840 -0.300 0.000 0.842 643 L CB 0.665 42.612 42.059 -0.187 0.000 1.239 643 L HN 0.395 nan 8.230 nan 0.000 0.406 644 Y N 5.700 125.856 120.300 -0.240 0.000 2.326 644 Y HA 0.626 5.174 4.550 -0.004 0.000 0.337 644 Y C 0.005 175.776 175.900 -0.216 0.000 1.023 644 Y CA -0.409 57.501 58.100 -0.316 0.000 1.143 644 Y CB 1.250 39.219 38.460 -0.820 0.000 1.183 644 Y HN 0.404 nan 8.280 nan 0.000 0.485 645 I N 4.097 124.744 120.570 0.127 0.000 2.410 645 I HA 0.369 4.544 4.170 0.009 0.000 0.286 645 I C -0.307 175.965 176.117 0.257 0.000 1.009 645 I CA -0.784 60.579 61.300 0.104 0.000 1.111 645 I CB 1.666 39.688 38.000 0.037 0.000 1.262 645 I HN 0.472 nan 8.210 nan 0.000 0.443 646 R N 6.115 126.768 120.500 0.256 0.000 2.296 646 R HA 0.407 4.752 4.340 0.009 0.000 0.327 646 R C -1.226 175.122 176.300 0.081 0.000 1.137 646 R CA -0.497 55.771 56.100 0.280 0.000 1.020 646 R CB 0.339 30.808 30.300 0.282 0.000 1.110 646 R HN 0.335 nan 8.270 nan 0.000 0.499 647 F N 2.428 122.481 119.950 0.172 0.000 2.427 647 F HA 0.193 4.725 4.527 0.008 0.000 0.352 647 F C 0.652 176.487 175.800 0.059 0.000 1.100 647 F CA 0.174 58.230 58.000 0.093 0.000 1.191 647 F CB 1.247 40.363 39.000 0.194 0.000 1.128 647 F HN 0.377 nan 8.300 nan 0.000 0.533 648 Q N 2.681 122.542 119.800 0.102 0.000 2.323 648 Q HA 0.634 4.979 4.340 0.009 0.000 0.271 648 Q C -1.207 174.807 176.000 0.024 0.000 1.048 648 Q CA -0.562 55.288 55.803 0.078 0.000 0.792 648 Q CB 2.048 30.812 28.738 0.043 0.000 1.280 648 Q HN 0.714 nan 8.270 nan 0.000 0.441 649 S N 2.902 118.661 115.700 0.097 0.000 2.552 649 S HA 0.508 4.984 4.470 0.009 0.000 0.272 649 S C -1.166 173.511 174.600 0.128 0.000 1.150 649 S CA -0.825 57.444 58.200 0.114 0.000 0.849 649 S CB 1.285 64.609 63.200 0.207 0.000 1.113 649 S HN 0.753 nan 8.310 nan 0.000 0.458 650 R N 1.055 121.617 120.500 0.104 0.000 2.863 650 R HA 0.412 4.758 4.340 0.009 0.000 0.273 650 R C 0.308 176.665 176.300 0.096 0.000 1.057 650 R CA 0.579 56.720 56.100 0.070 0.000 1.191 650 R CB 0.363 30.691 30.300 0.046 0.000 1.104 650 R HN 0.885 nan 8.270 nan 0.000 0.519 651 S N -1.359 114.340 115.700 -0.003 0.000 2.865 651 S HA 0.225 4.700 4.470 0.009 0.000 0.240 651 S C 0.542 174.949 174.600 -0.322 0.000 0.795 651 S CA -0.230 57.959 58.200 -0.018 0.000 1.073 651 S CB 0.410 63.629 63.200 0.032 0.000 1.393 651 S HN 1.130 nan 8.310 nan 0.000 0.491 652 G N 2.905 111.281 108.800 -0.707 0.000 2.582 652 G HA2 -0.313 3.652 3.960 0.009 0.000 0.288 652 G HA3 -0.313 3.652 3.960 0.009 0.000 0.288 652 G C 0.075 174.696 174.900 -0.464 0.000 1.247 652 G CA 0.736 45.185 45.100 -1.084 0.000 0.972 652 G HN 0.478 nan 8.290 nan 0.000 0.557 653 D N 1.717 121.899 120.400 -0.363 0.000 2.339 653 D HA 0.376 5.021 4.640 0.009 0.000 0.217 653 D C 1.374 177.595 176.300 -0.133 0.000 1.050 653 D CA 0.822 54.711 54.000 -0.186 0.000 0.856 653 D CB 0.112 40.834 40.800 -0.129 0.000 0.922 653 D HN 0.759 nan 8.370 nan 0.000 0.518 654 A N 1.213 123.952 122.820 -0.134 0.000 2.371 654 A HA 0.152 4.477 4.320 0.009 0.000 0.257 654 A C 1.390 178.938 177.584 -0.059 0.000 1.089 654 A CA -0.377 51.618 52.037 -0.069 0.000 0.794 654 A CB 0.976 19.960 19.000 -0.026 0.000 1.029 654 A HN 0.000 nan 8.150 nan 0.000 0.488 655 M N 1.960 121.533 119.600 -0.045 0.000 2.106 655 M HA -0.101 4.385 4.480 0.009 0.000 0.259 655 M C 1.317 177.618 176.300 0.001 0.000 1.068 655 M CA 2.657 57.939 55.300 -0.030 0.000 1.100 655 M CB -0.761 31.819 32.600 -0.033 0.000 1.351 655 M HN 1.720 nan 8.290 nan 0.000 0.404 656 G N -0.545 108.263 108.800 0.013 0.000 2.134 656 G HA2 -0.220 3.746 3.960 0.009 0.000 0.209 656 G HA3 -0.220 3.746 3.960 0.009 0.000 0.209 656 G C 0.725 175.659 174.900 0.057 0.000 0.993 656 G CA 0.535 45.659 45.100 0.040 0.000 0.669 656 G HN 0.449 nan 8.290 nan 0.000 0.519 657 M N -0.100 119.528 119.600 0.046 0.000 2.123 657 M HA -0.017 4.468 4.480 0.009 0.000 0.263 657 M C 2.441 178.764 176.300 0.039 0.000 1.069 657 M CA 1.339 56.670 55.300 0.052 0.000 1.133 657 M CB -0.584 32.043 32.600 0.046 0.000 1.356 657 M HN 0.282 nan 8.290 nan 0.000 0.415 658 N N 0.612 119.327 118.700 0.026 0.000 2.104 658 N HA -0.181 4.565 4.740 0.009 0.000 0.190 658 N C 1.705 177.213 175.510 -0.004 0.000 1.024 658 N CA 1.317 54.373 53.050 0.011 0.000 0.853 658 N CB -0.338 38.156 38.487 0.011 0.000 1.008 658 N HN 0.352 nan 8.380 nan 0.000 0.424 659 M N 0.768 120.374 119.600 0.011 0.000 2.132 659 M HA -0.067 4.418 4.480 0.009 0.000 0.263 659 M C 1.665 177.932 176.300 -0.054 0.000 1.065 659 M CA 1.129 56.425 55.300 -0.007 0.000 1.122 659 M CB -0.189 32.443 32.600 0.053 0.000 1.365 659 M HN -0.011 nan 8.290 nan 0.000 0.411 660 I N 0.593 121.179 120.570 0.026 0.000 2.394 660 I HA -0.212 3.963 4.170 0.009 0.000 0.251 660 I C 2.643 178.746 176.117 -0.023 0.000 1.136 660 I CA 1.610 62.962 61.300 0.086 0.000 1.425 660 I CB -1.317 36.811 38.000 0.214 0.000 1.079 660 I HN 0.436 nan 8.210 nan 0.000 0.425 661 S N 0.710 116.394 115.700 -0.028 0.000 2.383 661 S HA -0.210 4.265 4.470 0.009 0.000 0.227 661 S C 2.094 176.618 174.600 -0.128 0.000 1.026 661 S CA 1.016 59.184 58.200 -0.052 0.000 0.981 661 S CB -0.268 62.922 63.200 -0.017 0.000 0.818 661 S HN 0.360 nan 8.310 nan 0.000 0.472 662 K N 0.952 121.264 120.400 -0.147 0.000 2.097 662 K HA 0.049 4.375 4.320 0.009 0.000 0.205 662 K C 2.272 178.695 176.600 -0.295 0.000 1.050 662 K CA 1.098 57.281 56.287 -0.173 0.000 0.938 662 K CB -0.822 31.599 32.500 -0.133 0.000 0.718 662 K HN 0.506 nan 8.250 nan 0.000 0.442 663 G N -0.358 108.136 108.800 -0.510 0.000 2.408 663 G HA2 -0.197 3.769 3.960 0.009 0.000 0.217 663 G HA3 -0.197 3.769 3.960 0.009 0.000 0.217 663 G C 1.385 175.853 174.900 -0.719 0.000 1.150 663 G CA 1.202 45.712 45.100 -0.983 0.000 0.776 663 G HN 0.282 nan 8.290 nan 0.000 0.542 664 T N 0.756 115.018 114.554 -0.487 0.000 2.821 664 T HA -0.040 4.315 4.350 0.009 0.000 0.267 664 T C 2.184 176.668 174.700 -0.360 0.000 1.046 664 T CA 1.394 63.173 62.100 -0.535 0.000 1.139 664 T CB -0.106 68.528 68.868 -0.389 0.000 0.871 664 T HN 0.451 nan 8.240 nan 0.000 0.454 665 E N 0.532 120.598 120.200 -0.222 0.000 2.107 665 E HA -0.091 4.265 4.350 0.009 0.000 0.191 665 E C 2.217 178.765 176.600 -0.086 0.000 0.982 665 E CA 0.813 57.138 56.400 -0.125 0.000 0.809 665 E CB -0.027 29.616 29.700 -0.095 0.000 0.756 665 E HN 0.205 nan 8.360 nan 0.000 0.459 666 K N 1.010 121.346 120.400 -0.107 0.000 2.103 666 K HA -0.033 4.292 4.320 0.009 0.000 0.204 666 K C 1.839 178.451 176.600 0.020 0.000 1.052 666 K CA 1.075 57.334 56.287 -0.046 0.000 0.945 666 K CB -0.134 32.323 32.500 -0.071 0.000 0.722 666 K HN 0.078 nan 8.250 nan 0.000 0.443 667 A N 0.377 123.204 122.820 0.013 0.000 1.930 667 A HA -0.076 4.250 4.320 0.009 0.000 0.217 667 A C 2.047 179.748 177.584 0.194 0.000 1.175 667 A CA 1.325 53.456 52.037 0.156 0.000 0.627 667 A CB -0.533 18.608 19.000 0.235 0.000 0.815 667 A HN 0.294 nan 8.150 nan 0.000 0.443 668 L N -1.288 119.997 121.223 0.103 0.000 2.179 668 L HA -0.060 4.286 4.340 0.009 0.000 0.208 668 L C 2.810 179.767 176.870 0.145 0.000 1.096 668 L CA 1.091 56.019 54.840 0.146 0.000 0.779 668 L CB -0.380 41.725 42.059 0.078 0.000 0.922 668 L HN 0.443 nan 8.230 nan 0.000 0.443 669 S N 0.318 116.080 115.700 0.103 0.000 2.370 669 S HA -0.240 4.236 4.470 0.009 0.000 0.226 669 S C 2.056 176.763 174.600 0.178 0.000 1.033 669 S CA 1.794 60.069 58.200 0.124 0.000 1.011 669 S CB -0.023 63.220 63.200 0.072 0.000 0.852 669 S HN 0.215 nan 8.310 nan 0.000 0.457 670 K N 1.058 121.563 120.400 0.175 0.000 2.097 670 K HA 0.048 4.374 4.320 0.009 0.000 0.205 670 K C 1.907 178.677 176.600 0.283 0.000 1.050 670 K CA 1.143 57.562 56.287 0.219 0.000 0.938 670 K CB -0.839 31.799 32.500 0.230 0.000 0.718 670 K HN 0.369 nan 8.250 nan 0.000 0.442 671 L N 0.760 122.144 121.223 0.268 0.000 2.131 671 L HA -0.127 4.219 4.340 0.009 0.000 0.210 671 L C 2.257 179.270 176.870 0.239 0.000 1.092 671 L CA 1.931 56.912 54.840 0.235 0.000 0.759 671 L CB -0.718 41.495 42.059 0.257 0.000 0.903 671 L HN 0.501 nan 8.230 nan 0.000 0.435 672 H N -0.585 118.561 119.070 0.126 0.000 2.423 672 H HA -0.125 4.436 4.556 0.008 0.000 0.297 672 H C 1.783 177.128 175.328 0.027 0.000 1.075 672 H CA 1.468 57.567 56.048 0.084 0.000 1.342 672 H CB 0.380 30.175 29.762 0.054 0.000 1.395 672 H HN 0.535 nan 8.280 nan 0.000 0.530 673 E N -0.119 120.020 120.200 -0.102 0.000 2.085 673 E HA -0.208 4.147 4.350 0.009 0.000 0.194 673 E C 1.599 177.965 176.600 -0.390 0.000 0.994 673 E CA 1.393 57.636 56.400 -0.261 0.000 0.801 673 E CB -0.063 29.531 29.700 -0.176 0.000 0.743 673 E HN 0.598 nan 8.360 nan 0.000 0.453 674 Y N -1.381 118.695 120.300 -0.374 0.000 2.475 674 Y HA 0.064 4.619 4.550 0.008 0.000 0.289 674 Y C 0.425 175.715 175.900 -1.018 0.000 1.121 674 Y CA 0.428 58.104 58.100 -0.706 0.000 1.257 674 Y CB 0.507 38.362 38.460 -1.009 0.000 1.026 674 Y HN -0.101 nan 8.280 nan 0.000 0.555 675 F N 0.645 120.496 119.950 -0.165 0.000 2.769 675 F HA 0.329 4.866 4.527 0.016 0.000 0.358 675 F C -1.949 173.801 175.800 -0.083 0.000 1.285 675 F CA -2.238 55.682 58.000 -0.133 0.000 1.199 675 F CB 1.219 40.139 39.000 -0.132 0.000 1.558 675 F HN -0.176 nan 8.300 nan 0.000 0.583 676 P HA -0.167 nan 4.420 nan 0.000 0.220 676 P C 0.798 178.216 177.300 0.196 0.000 1.148 676 P CA 1.452 64.469 63.100 -0.138 0.000 0.803 676 P CB 0.340 31.933 31.700 -0.178 0.000 0.782 677 E N -0.973 119.318 120.200 0.151 0.000 2.482 677 E HA 0.021 4.377 4.350 0.009 0.000 0.196 677 E C 1.091 177.760 176.600 0.114 0.000 1.047 677 E CA -0.161 56.312 56.400 0.122 0.000 0.869 677 E CB -0.202 29.545 29.700 0.079 0.000 0.836 677 E HN 0.306 nan 8.360 nan 0.000 0.520 678 M N 2.215 121.916 119.600 0.168 0.000 2.246 678 M HA -0.028 4.457 4.480 0.009 0.000 0.350 678 M C -0.193 176.123 176.300 0.026 0.000 1.406 678 M CA 0.393 55.746 55.300 0.088 0.000 1.089 678 M CB 0.587 33.256 32.600 0.115 0.000 1.782 678 M HN -0.130 nan 8.290 nan 0.000 0.457 679 Q N 5.993 125.779 119.800 -0.023 0.000 2.307 679 Q HA 0.388 4.733 4.340 0.009 0.000 0.262 679 Q C -1.396 174.569 176.000 -0.059 0.000 0.961 679 Q CA -0.571 55.199 55.803 -0.056 0.000 0.882 679 Q CB 1.075 29.787 28.738 -0.044 0.000 1.264 679 Q HN 0.814 nan 8.270 nan 0.000 0.446 680 I N 5.592 126.121 120.570 -0.068 0.000 2.363 680 I HA -0.059 4.117 4.170 0.009 0.000 0.292 680 I C 0.988 177.080 176.117 -0.042 0.000 1.075 680 I CA -0.172 61.100 61.300 -0.047 0.000 1.333 680 I CB 0.670 38.645 38.000 -0.042 0.000 1.415 680 I HN 0.703 nan 8.210 nan 0.000 0.502 681 L N 7.365 128.562 121.223 -0.043 0.000 2.127 681 L HA 0.344 4.689 4.340 0.009 0.000 0.203 681 L C 0.769 177.633 176.870 -0.010 0.000 1.080 681 L CA 1.125 55.946 54.840 -0.032 0.000 0.768 681 L CB 0.022 42.053 42.059 -0.046 0.000 0.924 681 L HN 0.703 nan 8.230 nan 0.000 0.444 682 A N -2.623 120.197 122.820 0.001 0.000 2.555 682 A HA 0.477 4.803 4.320 0.009 0.000 0.297 682 A C 0.414 178.024 177.584 0.043 0.000 1.060 682 A CA -0.163 51.890 52.037 0.026 0.000 0.710 682 A CB 0.616 19.644 19.000 0.046 0.000 1.282 682 A HN -0.170 nan 8.150 nan 0.000 0.399 683 V N 0.858 120.796 119.914 0.041 0.000 2.626 683 V HA -0.002 4.124 4.120 0.009 0.000 0.252 683 V C 1.296 177.444 176.094 0.090 0.000 1.067 683 V CA 2.313 64.642 62.300 0.049 0.000 1.081 683 V CB 0.150 31.986 31.823 0.022 0.000 0.686 683 V HN 0.861 nan 8.190 nan 0.000 0.468 684 S N -0.086 115.673 115.700 0.097 0.000 2.552 684 S HA 0.601 5.076 4.470 0.009 0.000 0.314 684 S C 0.518 175.210 174.600 0.154 0.000 1.099 684 S CA -0.078 58.204 58.200 0.136 0.000 1.070 684 S CB 1.439 64.707 63.200 0.113 0.000 0.998 684 S HN 0.356 nan 8.310 nan 0.000 0.474 685 G N 3.049 111.985 108.800 0.227 0.000 3.707 685 G HA2 0.215 4.181 3.960 0.009 0.000 0.286 685 G HA3 0.215 4.181 3.960 0.009 0.000 0.286 685 G C 0.326 175.413 174.900 0.311 0.000 1.112 685 G CA -0.615 44.661 45.100 0.294 0.000 0.861 685 G HN 0.818 nan 8.290 nan 0.000 0.534 686 N N -1.403 117.429 118.700 0.221 0.000 2.753 686 N HA -0.237 4.508 4.740 0.009 0.000 0.251 686 N C 0.330 175.957 175.510 0.195 0.000 1.097 686 N CA 0.799 53.948 53.050 0.165 0.000 0.786 686 N CB -1.543 37.012 38.487 0.113 0.000 1.137 686 N HN 0.536 nan 8.380 nan 0.000 0.566 687 Y N -0.436 119.927 120.300 0.106 0.000 2.457 687 Y HA 0.223 4.783 4.550 0.016 0.000 0.263 687 Y C 1.739 177.701 175.900 0.103 0.000 1.164 687 Y CA -0.018 58.131 58.100 0.083 0.000 1.274 687 Y CB 0.067 38.627 38.460 0.167 0.000 1.097 687 Y HN 0.365 nan 8.280 nan 0.000 0.523 688 C N -0.908 118.463 119.300 0.118 0.000 2.462 688 C HA -0.035 4.431 4.460 0.009 0.000 0.278 688 C C 1.206 176.185 174.990 -0.018 0.000 1.253 688 C CA 0.933 59.995 59.018 0.074 0.000 1.713 688 C CB -1.180 26.627 27.740 0.111 0.000 2.049 688 C HN 0.307 nan 8.230 nan 0.000 0.477 689 T N 0.783 115.325 114.554 -0.020 0.000 2.824 689 T HA 0.401 4.756 4.350 0.009 0.000 0.280 689 T C -1.075 173.647 174.700 0.038 0.000 0.995 689 T CA 0.111 62.222 62.100 0.019 0.000 1.009 689 T CB 1.410 70.277 68.868 -0.001 0.000 0.955 689 T HN 0.311 nan 8.240 nan 0.000 0.452 690 D N 1.842 122.274 120.400 0.054 0.000 2.303 690 D HA 0.336 4.981 4.640 0.009 0.000 0.236 690 D C 0.005 176.333 176.300 0.047 0.000 1.068 690 D CA -0.488 53.544 54.000 0.055 0.000 0.830 690 D CB 0.456 41.295 40.800 0.064 0.000 1.109 690 D HN 0.494 nan 8.370 nan 0.000 0.496 691 K N 0.880 121.306 120.400 0.043 0.000 3.209 691 K HA -0.234 4.091 4.320 0.009 0.000 0.289 691 K C -0.606 176.009 176.600 0.025 0.000 1.191 691 K CA 0.794 57.103 56.287 0.036 0.000 0.851 691 K CB -0.936 31.588 32.500 0.040 0.000 1.242 691 K HN 0.325 nan 8.250 nan 0.000 0.480 692 K N 0.112 120.525 120.400 0.022 0.000 2.469 692 K HA 0.369 4.695 4.320 0.009 0.000 0.254 692 K C -2.695 173.906 176.600 0.003 0.000 0.939 692 K CA -2.037 54.257 56.287 0.011 0.000 0.812 692 K CB 1.432 33.942 32.500 0.016 0.000 1.301 692 K HN -0.224 nan 8.250 nan 0.000 0.433 693 P HA 0.248 nan 4.420 nan 0.000 0.268 693 P C -1.361 175.929 177.300 -0.018 0.000 1.204 693 P CA -0.349 62.737 63.100 -0.024 0.000 0.768 693 P CB 0.976 32.648 31.700 -0.047 0.000 0.842 694 A N 2.337 125.151 122.820 -0.010 0.000 2.512 694 A HA 0.538 4.864 4.320 0.009 0.000 0.294 694 A C 0.856 178.454 177.584 0.023 0.000 1.054 694 A CA -0.099 51.935 52.037 -0.005 0.000 0.756 694 A CB 0.992 19.985 19.000 -0.013 0.000 1.293 694 A HN 0.401 nan 8.150 nan 0.000 0.395 695 A N 2.039 124.873 122.820 0.024 0.000 1.978 695 A HA -0.083 4.243 4.320 0.009 0.000 0.220 695 A C 1.795 179.432 177.584 0.088 0.000 1.170 695 A CA 1.877 53.965 52.037 0.084 0.000 0.636 695 A CB -0.576 18.461 19.000 0.062 0.000 0.810 695 A HN 1.401 nan 8.150 nan 0.000 0.448 696 I N -0.207 120.355 120.570 -0.014 0.000 2.286 696 I HA -0.274 3.901 4.170 0.009 0.000 0.248 696 I C 1.806 177.881 176.117 -0.070 0.000 1.115 696 I CA 1.716 62.953 61.300 -0.105 0.000 1.392 696 I CB -0.183 37.652 38.000 -0.275 0.000 1.065 696 I HN 0.273 nan 8.210 nan 0.000 0.418 697 N N 0.499 119.193 118.700 -0.010 0.000 2.188 697 N HA -0.253 4.492 4.740 0.009 0.000 0.184 697 N C 1.467 177.035 175.510 0.095 0.000 1.018 697 N CA 1.455 54.521 53.050 0.027 0.000 0.858 697 N CB -0.645 37.874 38.487 0.054 0.000 0.989 697 N HN 0.629 nan 8.380 nan 0.000 0.426 698 W N 1.161 122.431 121.300 -0.049 0.000 2.388 698 W HA -0.019 4.645 4.660 0.007 0.000 0.294 698 W C 1.313 177.809 176.519 -0.038 0.000 1.212 698 W CA 0.758 58.087 57.345 -0.026 0.000 1.271 698 W CB -0.008 29.451 29.460 -0.002 0.000 1.126 698 W HN 0.008 nan 8.180 nan 0.000 0.535 699 I N 0.062 120.616 120.570 -0.027 0.000 2.810 699 I HA -0.136 4.039 4.170 0.009 0.000 0.262 699 I C 2.139 178.157 176.117 -0.165 0.000 1.131 699 I CA 0.746 61.967 61.300 -0.132 0.000 1.453 699 I CB -0.269 37.712 38.000 -0.032 0.000 1.161 699 I HN -0.263 nan 8.210 nan 0.000 0.444 700 E N 0.950 121.062 120.200 -0.148 0.000 2.276 700 E HA 0.224 4.579 4.350 0.009 0.000 0.193 700 E C 0.956 177.480 176.600 -0.127 0.000 0.983 700 E CA 0.655 56.961 56.400 -0.157 0.000 0.861 700 E CB 0.213 29.794 29.700 -0.199 0.000 0.817 700 E HN 0.364 nan 8.360 nan 0.000 0.485 701 G N 1.532 110.266 108.800 -0.111 0.000 2.712 701 G HA2 -0.211 3.754 3.960 0.009 0.000 0.686 701 G HA3 -0.211 3.754 3.960 0.009 0.000 0.686 701 G C -0.617 174.256 174.900 -0.045 0.000 1.321 701 G CA -0.205 44.847 45.100 -0.080 0.000 0.813 701 G HN 0.180 nan 8.290 nan 0.000 0.599 702 R N 0.874 121.364 120.500 -0.017 0.000 2.515 702 R HA 0.600 4.946 4.340 0.009 0.000 0.278 702 R C 1.037 177.348 176.300 0.017 0.000 1.107 702 R CA 0.834 56.937 56.100 0.005 0.000 0.945 702 R CB 1.127 31.437 30.300 0.016 0.000 1.219 702 R HN 2.767 nan 8.270 nan 0.000 0.434 703 G N 3.371 112.183 108.800 0.020 0.000 2.536 703 G HA2 -0.339 3.627 3.960 0.009 0.000 0.280 703 G HA3 -0.339 3.627 3.960 0.009 0.000 0.280 703 G C -0.981 173.921 174.900 0.003 0.000 1.152 703 G CA 0.239 45.350 45.100 0.018 0.000 0.970 703 G HN 0.487 nan 8.290 nan 0.000 0.549 704 K N 1.136 121.537 120.400 0.003 0.000 2.234 704 K HA 0.633 4.959 4.320 0.009 0.000 0.277 704 K C -0.262 176.329 176.600 -0.015 0.000 1.038 704 K CA 0.026 56.307 56.287 -0.010 0.000 0.888 704 K CB 1.642 34.135 32.500 -0.012 0.000 1.091 704 K HN 0.452 nan 8.250 nan 0.000 0.467 705 S N 1.769 117.449 115.700 -0.033 0.000 2.499 705 S HA 0.489 4.965 4.470 0.009 0.000 0.279 705 S C -0.606 173.966 174.600 -0.047 0.000 1.219 705 S CA -0.830 57.339 58.200 -0.052 0.000 1.062 705 S CB 0.848 64.001 63.200 -0.078 0.000 0.978 705 S HN 0.260 nan 8.310 nan 0.000 0.489 706 V N 3.301 123.187 119.914 -0.046 0.000 2.808 706 V HA 0.564 4.690 4.120 0.009 0.000 0.308 706 V C -0.601 175.470 176.094 -0.038 0.000 1.099 706 V CA -0.763 61.515 62.300 -0.037 0.000 0.920 706 V CB 2.047 33.853 31.823 -0.028 0.000 1.014 706 V HN 0.608 nan 8.190 nan 0.000 0.425 707 V N 3.924 123.820 119.914 -0.031 0.000 2.628 707 V HA 0.782 4.908 4.120 0.009 0.000 0.306 707 V C -0.666 175.419 176.094 -0.016 0.000 1.045 707 V CA -0.157 62.130 62.300 -0.023 0.000 0.905 707 V CB 1.763 33.576 31.823 -0.017 0.000 0.997 707 V HN 1.137 nan 8.190 nan 0.000 0.436 708 C N 5.797 125.085 119.300 -0.020 0.000 2.889 708 C HA 0.961 5.426 4.460 0.009 0.000 0.307 708 C C -0.698 174.264 174.990 -0.047 0.000 1.251 708 C CA 0.027 59.029 59.018 -0.025 0.000 1.593 708 C CB 1.536 29.256 27.740 -0.033 0.000 2.104 708 C HN 1.127 nan 8.230 nan 0.000 0.476 709 E N 2.417 122.585 120.200 -0.054 0.000 2.447 709 E HA 0.786 5.142 4.350 0.009 0.000 0.279 709 E C -1.408 175.129 176.600 -0.104 0.000 1.053 709 E CA -0.764 55.559 56.400 -0.130 0.000 0.840 709 E CB 1.629 31.298 29.700 -0.051 0.000 1.409 709 E HN 1.503 nan 8.360 nan 0.000 0.461 710 A N 0.243 122.957 122.820 -0.177 0.000 2.586 710 A HA 0.472 4.797 4.320 0.009 0.000 0.298 710 A C -1.777 175.764 177.584 -0.071 0.000 1.013 710 A CA -0.593 51.400 52.037 -0.074 0.000 0.707 710 A CB 1.370 20.336 19.000 -0.057 0.000 1.276 710 A HN 0.388 nan 8.150 nan 0.000 0.414 711 V N 3.080 123.013 119.914 0.033 0.000 2.398 711 V HA 0.476 4.601 4.120 0.009 0.000 0.286 711 V C -0.480 175.635 176.094 0.034 0.000 1.026 711 V CA -0.537 61.804 62.300 0.069 0.000 0.868 711 V CB 1.407 33.302 31.823 0.120 0.000 0.982 711 V HN 0.639 nan 8.190 nan 0.000 0.443 712 I N 6.718 127.304 120.570 0.026 0.000 2.328 712 I HA 0.394 4.570 4.170 0.009 0.000 0.287 712 I C -2.355 173.778 176.117 0.026 0.000 1.012 712 I CA -2.852 58.459 61.300 0.019 0.000 1.195 712 I CB 1.225 39.230 38.000 0.008 0.000 1.350 712 I HN 0.346 nan 8.210 nan 0.000 0.464 713 P HA 0.014 nan 4.420 nan 0.000 0.266 713 P C 0.756 178.068 177.300 0.020 0.000 1.193 713 P CA 0.162 63.276 63.100 0.023 0.000 0.770 713 P CB 0.855 32.567 31.700 0.019 0.000 0.836 714 A N 3.991 126.823 122.820 0.020 0.000 1.940 714 A HA -0.244 4.081 4.320 0.009 0.000 0.219 714 A C 2.086 179.679 177.584 0.015 0.000 1.176 714 A CA 1.743 53.791 52.037 0.018 0.000 0.631 714 A CB -1.041 17.969 19.000 0.017 0.000 0.814 714 A HN 0.594 nan 8.150 nan 0.000 0.446 715 K N -0.204 120.204 120.400 0.013 0.000 2.009 715 K HA -0.131 4.195 4.320 0.009 0.000 0.210 715 K C 1.822 178.429 176.600 0.011 0.000 1.049 715 K CA 1.887 58.180 56.287 0.011 0.000 0.929 715 K CB -0.352 32.154 32.500 0.010 0.000 0.714 715 K HN 0.232 nan 8.250 nan 0.000 0.440 716 V N 1.034 120.955 119.914 0.012 0.000 2.407 716 V HA -0.221 3.905 4.120 0.009 0.000 0.248 716 V C 2.378 178.478 176.094 0.011 0.000 1.055 716 V CA 1.507 63.813 62.300 0.011 0.000 1.049 716 V CB -0.149 31.681 31.823 0.012 0.000 0.662 716 V HN 0.188 nan 8.190 nan 0.000 0.455 717 V N -0.170 119.751 119.914 0.013 0.000 2.407 717 V HA -0.257 3.869 4.120 0.009 0.000 0.248 717 V C 2.557 178.658 176.094 0.012 0.000 1.055 717 V CA 2.038 64.346 62.300 0.013 0.000 1.049 717 V CB -0.769 31.063 31.823 0.015 0.000 0.662 717 V HN 0.492 nan 8.190 nan 0.000 0.455 718 R N -0.233 120.274 120.500 0.011 0.000 2.057 718 R HA -0.113 4.232 4.340 0.009 0.000 0.229 718 R C 2.357 178.662 176.300 0.008 0.000 1.136 718 R CA 1.656 57.762 56.100 0.010 0.000 0.952 718 R CB -0.236 30.070 30.300 0.009 0.000 0.848 718 R HN 0.599 nan 8.270 nan 0.000 0.430 719 E N -0.045 120.160 120.200 0.008 0.000 2.021 719 E HA -0.105 4.251 4.350 0.009 0.000 0.189 719 E C 2.076 178.680 176.600 0.007 0.000 0.980 719 E CA 1.212 57.616 56.400 0.007 0.000 0.803 719 E CB 0.098 29.802 29.700 0.007 0.000 0.766 719 E HN 0.044 nan 8.360 nan 0.000 0.449 720 V N 1.130 121.049 119.914 0.008 0.000 2.346 720 V HA -0.151 3.974 4.120 0.009 0.000 0.244 720 V C 2.044 178.143 176.094 0.008 0.000 1.037 720 V CA 1.331 63.636 62.300 0.008 0.000 1.029 720 V CB -0.216 31.613 31.823 0.009 0.000 0.663 720 V HN 0.230 nan 8.190 nan 0.000 0.454 721 L N -0.596 120.632 121.223 0.009 0.000 2.640 721 L HA 0.230 4.576 4.340 0.009 0.000 0.230 721 L C 0.618 177.493 176.870 0.010 0.000 1.123 721 L CA -0.066 54.779 54.840 0.010 0.000 0.900 721 L CB 0.064 42.130 42.059 0.012 0.000 1.146 721 L HN 0.211 nan 8.230 nan 0.000 0.484 722 K N 0.698 121.103 120.400 0.009 0.000 3.071 722 K HA -0.178 4.148 4.320 0.009 0.000 0.265 722 K C 0.105 176.711 176.600 0.010 0.000 1.060 722 K CA 0.997 57.289 56.287 0.008 0.000 0.767 722 K CB -2.298 30.207 32.500 0.007 0.000 1.241 722 K HN 0.469 nan 8.250 nan 0.000 0.486 723 T N -1.763 112.797 114.554 0.011 0.000 2.648 723 T HA 0.586 4.941 4.350 0.009 0.000 0.304 723 T C -1.211 173.496 174.700 0.012 0.000 1.312 723 T CA 0.271 62.378 62.100 0.012 0.000 1.023 723 T CB 1.728 70.604 68.868 0.013 0.000 1.612 723 T HN 0.267 nan 8.240 nan 0.000 0.487 724 T N -1.123 113.439 114.554 0.013 0.000 2.930 724 T HA 0.499 4.854 4.350 0.009 0.000 0.290 724 T C 1.117 175.827 174.700 0.017 0.000 1.052 724 T CA -0.197 61.911 62.100 0.015 0.000 1.017 724 T CB 1.112 69.988 68.868 0.013 0.000 1.137 724 T HN 0.470 nan 8.240 nan 0.000 0.511 725 T N 0.490 115.056 114.554 0.020 0.000 2.684 725 T HA -0.120 4.235 4.350 0.009 0.000 0.267 725 T C 1.680 176.395 174.700 0.025 0.000 1.036 725 T CA 1.958 64.073 62.100 0.025 0.000 1.148 725 T CB -0.452 68.434 68.868 0.029 0.000 0.863 725 T HN 0.864 nan 8.240 nan 0.000 0.436 726 E N 0.726 120.938 120.200 0.021 0.000 2.085 726 E HA -0.159 4.197 4.350 0.009 0.000 0.194 726 E C 2.273 178.884 176.600 0.018 0.000 0.994 726 E CA 1.178 57.589 56.400 0.019 0.000 0.801 726 E CB -0.209 29.500 29.700 0.015 0.000 0.743 726 E HN 0.491 nan 8.360 nan 0.000 0.453 727 A N 0.558 123.388 122.820 0.017 0.000 1.929 727 A HA -0.101 4.224 4.320 0.009 0.000 0.216 727 A C 2.165 179.759 177.584 0.018 0.000 1.176 727 A CA 1.135 53.181 52.037 0.015 0.000 0.628 727 A CB -0.266 18.742 19.000 0.013 0.000 0.816 727 A HN 0.270 nan 8.150 nan 0.000 0.444 728 M N -0.522 119.090 119.600 0.020 0.000 2.132 728 M HA -0.030 4.455 4.480 0.009 0.000 0.263 728 M C 2.164 178.480 176.300 0.027 0.000 1.065 728 M CA 1.277 56.591 55.300 0.022 0.000 1.122 728 M CB -1.004 31.609 32.600 0.022 0.000 1.365 728 M HN 0.409 nan 8.290 nan 0.000 0.411 729 I N 0.083 120.671 120.570 0.030 0.000 2.163 729 I HA -0.318 3.858 4.170 0.009 0.000 0.243 729 I C 2.537 178.671 176.117 0.030 0.000 1.085 729 I CA 1.502 62.822 61.300 0.034 0.000 1.347 729 I CB -0.417 37.604 38.000 0.036 0.000 1.044 729 I HN 0.401 nan 8.210 nan 0.000 0.408 730 E N 0.705 120.919 120.200 0.024 0.000 2.072 730 E HA -0.180 4.176 4.350 0.009 0.000 0.191 730 E C 2.275 178.887 176.600 0.020 0.000 0.985 730 E CA 1.350 57.762 56.400 0.020 0.000 0.801 730 E CB 0.184 29.894 29.700 0.016 0.000 0.750 730 E HN 0.283 nan 8.360 nan 0.000 0.452 731 V N 1.321 121.247 119.914 0.020 0.000 2.427 731 V HA -0.218 3.907 4.120 0.009 0.000 0.248 731 V C 2.189 178.299 176.094 0.026 0.000 1.051 731 V CA 1.976 64.288 62.300 0.019 0.000 1.048 731 V CB -0.769 31.064 31.823 0.016 0.000 0.666 731 V HN 0.339 nan 8.190 nan 0.000 0.456 732 N N 0.196 118.915 118.700 0.032 0.000 2.171 732 N HA -0.083 4.662 4.740 0.009 0.000 0.184 732 N C 1.680 177.219 175.510 0.048 0.000 1.021 732 N CA 1.312 54.387 53.050 0.042 0.000 0.854 732 N CB -0.176 38.337 38.487 0.043 0.000 0.994 732 N HN 0.427 nan 8.380 nan 0.000 0.426 733 I N 0.597 121.192 120.570 0.042 0.000 2.127 733 I HA -0.267 3.909 4.170 0.009 0.000 0.241 733 I C 1.579 177.722 176.117 0.043 0.000 1.075 733 I CA 1.071 62.396 61.300 0.042 0.000 1.334 733 I CB -0.287 37.732 38.000 0.032 0.000 1.040 733 I HN 0.286 nan 8.210 nan 0.000 0.405 734 N N 0.194 118.914 118.700 0.033 0.000 2.446 734 N HA -0.108 4.638 4.740 0.009 0.000 0.179 734 N C 1.628 177.154 175.510 0.026 0.000 1.054 734 N CA 0.652 53.719 53.050 0.027 0.000 0.905 734 N CB 0.207 38.705 38.487 0.018 0.000 0.973 734 N HN 0.455 nan 8.380 nan 0.000 0.448 735 K N 0.996 121.414 120.400 0.030 0.000 2.159 735 K HA 0.097 4.423 4.320 0.009 0.000 0.210 735 K C 1.111 177.734 176.600 0.039 0.000 1.026 735 K CA 0.369 56.670 56.287 0.024 0.000 0.959 735 K CB 0.171 32.682 32.500 0.019 0.000 0.890 735 K HN -0.133 nan 8.250 nan 0.000 0.459 736 N N 0.930 119.666 118.700 0.060 0.000 2.409 736 N HA -0.018 4.727 4.740 0.009 0.000 0.179 736 N C 1.692 177.316 175.510 0.189 0.000 1.032 736 N CA 0.750 53.856 53.050 0.094 0.000 0.898 736 N CB 0.160 38.706 38.487 0.097 0.000 0.971 736 N HN 0.243 nan 8.380 nan 0.000 0.441 737 L N -0.887 120.433 121.223 0.161 0.000 2.379 737 L HA 0.127 4.473 4.340 0.009 0.000 0.190 737 L C 1.993 178.968 176.870 0.175 0.000 1.111 737 L CA 0.326 55.288 54.840 0.203 0.000 0.820 737 L CB -0.512 41.601 42.059 0.090 0.000 1.046 737 L HN -0.148 nan 8.230 nan 0.000 0.485 738 V N 0.491 120.462 119.914 0.094 0.000 2.379 738 V HA -0.117 4.009 4.120 0.009 0.000 0.245 738 V C 2.595 178.719 176.094 0.050 0.000 1.044 738 V CA 1.961 64.301 62.300 0.066 0.000 1.036 738 V CB -1.273 30.573 31.823 0.039 0.000 0.664 738 V HN 0.565 nan 8.190 nan 0.000 0.453 739 G N -0.250 108.571 108.800 0.035 0.000 2.421 739 G HA2 -0.236 3.729 3.960 0.009 0.000 0.216 739 G HA3 -0.236 3.729 3.960 0.009 0.000 0.216 739 G C 1.841 176.728 174.900 -0.022 0.000 1.171 739 G CA 1.217 46.320 45.100 0.005 0.000 0.775 739 G HN 0.506 nan 8.290 nan 0.000 0.543 740 S N 1.062 116.741 115.700 -0.034 0.000 2.382 740 S HA 0.011 4.487 4.470 0.009 0.000 0.228 740 S C 2.760 177.277 174.600 -0.137 0.000 1.027 740 S CA 1.134 59.236 58.200 -0.162 0.000 0.991 740 S CB -0.334 62.660 63.200 -0.343 0.000 0.823 740 S HN 0.598 nan 8.310 nan 0.000 0.469 741 A N 1.939 124.780 122.820 0.034 0.000 1.877 741 A HA -0.086 4.240 4.320 0.009 0.000 0.216 741 A C 2.053 179.644 177.584 0.011 0.000 1.186 741 A CA 1.467 53.551 52.037 0.078 0.000 0.620 741 A CB -0.526 18.556 19.000 0.135 0.000 0.822 741 A HN 0.365 nan 8.150 nan 0.000 0.443 742 M N -0.311 119.290 119.600 0.002 0.000 2.296 742 M HA -0.006 4.480 4.480 0.009 0.000 0.265 742 M C 2.207 178.488 176.300 -0.030 0.000 1.064 742 M CA 1.142 56.436 55.300 -0.010 0.000 1.109 742 M CB -1.548 31.048 32.600 -0.007 0.000 1.396 742 M HN 0.471 nan 8.290 nan 0.000 0.430 743 A N -0.533 122.255 122.820 -0.053 0.000 2.206 743 A HA 0.397 4.723 4.320 0.009 0.000 0.211 743 A C 1.557 179.091 177.584 -0.085 0.000 1.158 743 A CA 0.844 52.837 52.037 -0.072 0.000 0.761 743 A CB -0.803 18.140 19.000 -0.096 0.000 0.801 743 A HN 0.633 nan 8.150 nan 0.000 0.473 744 G N -0.279 108.472 108.800 -0.081 0.000 2.256 744 G HA2 -0.170 3.795 3.960 0.009 0.000 0.272 744 G HA3 -0.170 3.795 3.960 0.009 0.000 0.272 744 G C 0.179 174.999 174.900 -0.133 0.000 1.076 744 G CA 0.531 45.584 45.100 -0.079 0.000 0.882 744 G HN 1.010 nan 8.290 nan 0.000 0.497 745 S N -0.499 115.071 115.700 -0.216 0.000 2.562 745 S HA 0.711 5.186 4.470 0.009 0.000 0.275 745 S C 0.538 174.915 174.600 -0.372 0.000 1.281 745 S CA -0.796 57.192 58.200 -0.353 0.000 1.045 745 S CB 0.341 63.200 63.200 -0.569 0.000 0.962 745 S HN 0.386 nan 8.310 nan 0.000 0.503 746 I N 4.267 124.619 120.570 -0.363 0.000 2.354 746 I HA 0.369 4.544 4.170 0.009 0.000 0.286 746 I C 1.307 177.022 176.117 -0.670 0.000 1.007 746 I CA 0.106 61.162 61.300 -0.406 0.000 1.167 746 I CB 0.136 37.990 38.000 -0.243 0.000 1.320 746 I HN 1.020 nan 8.210 nan 0.000 0.458 747 G N 4.810 112.934 108.800 -1.127 0.000 2.159 747 G HA2 -0.215 3.751 3.960 0.009 0.000 0.256 747 G HA3 -0.215 3.751 3.960 0.009 0.000 0.256 747 G C 0.771 175.206 174.900 -0.775 0.000 0.977 747 G CA 0.104 44.211 45.100 -1.656 0.000 0.652 747 G HN 0.948 nan 8.290 nan 0.000 0.531 748 G N -0.380 107.992 108.800 -0.713 0.000 4.486 748 G HA2 0.484 4.450 3.960 0.009 0.000 0.306 748 G HA3 0.484 4.450 3.960 0.009 0.000 0.306 748 G C 0.096 174.712 174.900 -0.473 0.000 1.331 748 G CA -0.487 44.333 45.100 -0.466 0.000 1.113 748 G HN 0.399 nan 8.290 nan 0.000 0.594 749 Y N 1.583 121.798 120.300 -0.142 0.000 2.960 749 Y HA 0.239 4.794 4.550 0.008 0.000 0.393 749 Y C 0.769 176.671 175.900 0.004 0.000 1.118 749 Y CA -0.831 57.240 58.100 -0.047 0.000 1.850 749 Y CB -0.368 38.092 38.460 0.001 0.000 1.827 749 Y HN 0.564 nan 8.280 nan 0.000 0.463 750 N N -1.817 116.918 118.700 0.058 0.000 2.972 750 N HA 0.696 5.442 4.740 0.009 0.000 0.262 750 N C 0.140 175.673 175.510 0.039 0.000 1.478 750 N CA -0.518 52.567 53.050 0.059 0.000 0.841 750 N CB 0.775 39.289 38.487 0.046 0.000 1.512 750 N HN -0.066 nan 8.380 nan 0.000 0.548 751 A N -0.628 122.235 122.820 0.071 0.000 1.881 751 A HA 0.137 4.463 4.320 0.009 0.000 0.210 751 A C 0.719 178.406 177.584 0.172 0.000 1.239 751 A CA 1.531 53.635 52.037 0.112 0.000 0.629 751 A CB -0.914 18.184 19.000 0.163 0.000 0.906 751 A HN 1.001 nan 8.150 nan 0.000 0.460 752 H N -4.599 114.459 119.070 -0.020 0.000 3.407 752 H HA 0.642 5.204 4.556 0.009 0.000 0.222 752 H C 0.648 175.957 175.328 -0.031 0.000 1.357 752 H CA 0.211 56.242 56.048 -0.028 0.000 1.145 752 H CB -0.238 29.511 29.762 -0.022 0.000 2.622 752 H HN 0.250 nan 8.280 nan 0.000 0.556 753 A N 1.102 123.814 122.820 -0.181 0.000 2.024 753 A HA -0.074 4.251 4.320 0.009 0.000 0.220 753 A C 2.516 179.992 177.584 -0.180 0.000 1.164 753 A CA 1.788 53.702 52.037 -0.206 0.000 0.643 753 A CB -0.829 18.108 19.000 -0.105 0.000 0.806 753 A HN 0.761 nan 8.150 nan 0.000 0.451 754 A N 0.151 122.897 122.820 -0.123 0.000 1.972 754 A HA -0.189 4.136 4.320 0.009 0.000 0.219 754 A C 1.927 179.450 177.584 -0.102 0.000 1.169 754 A CA 1.702 53.670 52.037 -0.115 0.000 0.635 754 A CB -0.579 18.375 19.000 -0.076 0.000 0.810 754 A HN 0.537 nan 8.150 nan 0.000 0.446 755 N N -0.016 118.647 118.700 -0.062 0.000 2.069 755 N HA -0.147 4.599 4.740 0.009 0.000 0.191 755 N C 1.444 176.917 175.510 -0.061 0.000 1.031 755 N CA 1.677 54.720 53.050 -0.011 0.000 0.852 755 N CB -0.403 38.178 38.487 0.157 0.000 1.018 755 N HN 0.441 nan 8.380 nan 0.000 0.423 756 I N 0.079 120.566 120.570 -0.138 0.000 2.333 756 I HA -0.118 4.058 4.170 0.009 0.000 0.246 756 I C 2.198 178.252 176.117 -0.105 0.000 1.106 756 I CA 0.462 61.694 61.300 -0.112 0.000 1.411 756 I CB -0.477 37.431 38.000 -0.153 0.000 1.082 756 I HN -0.128 nan 8.210 nan 0.000 0.420 757 V N 0.172 119.980 119.914 -0.177 0.000 2.295 757 V HA -0.309 3.816 4.120 0.009 0.000 0.246 757 V C 2.456 178.340 176.094 -0.350 0.000 1.049 757 V CA 2.483 64.594 62.300 -0.316 0.000 1.024 757 V CB -1.099 30.457 31.823 -0.446 0.000 0.648 757 V HN 0.446 nan 8.190 nan 0.000 0.447 758 T N 0.221 114.638 114.554 -0.230 0.000 2.788 758 T HA -0.135 4.221 4.350 0.009 0.000 0.268 758 T C 2.011 176.713 174.700 0.003 0.000 1.044 758 T CA 1.581 63.612 62.100 -0.114 0.000 1.139 758 T CB -0.369 68.456 68.868 -0.072 0.000 0.867 758 T HN 0.571 nan 8.240 nan 0.000 0.454 759 A N 0.999 123.819 122.820 0.001 0.000 1.897 759 A HA 0.074 4.400 4.320 0.009 0.000 0.215 759 A C 2.262 179.886 177.584 0.066 0.000 1.181 759 A CA 0.967 53.023 52.037 0.032 0.000 0.620 759 A CB -0.657 18.355 19.000 0.020 0.000 0.821 759 A HN 0.502 nan 8.150 nan 0.000 0.443 760 I N -1.794 118.826 120.570 0.084 0.000 2.315 760 I HA -0.235 3.940 4.170 0.009 0.000 0.248 760 I C 2.326 178.566 176.117 0.205 0.000 1.117 760 I CA 1.109 62.484 61.300 0.125 0.000 1.404 760 I CB -0.331 37.748 38.000 0.130 0.000 1.071 760 I HN 0.328 nan 8.210 nan 0.000 0.419 761 Y N 0.726 121.019 120.300 -0.012 0.000 2.163 761 Y HA -0.164 4.391 4.550 0.009 0.000 0.288 761 Y C 2.423 178.322 175.900 -0.001 0.000 1.136 761 Y CA 1.091 59.186 58.100 -0.008 0.000 1.147 761 Y CB -0.616 37.841 38.460 -0.006 0.000 0.987 761 Y HN 0.063 nan 8.280 nan 0.000 0.509 762 I N -0.717 119.952 120.570 0.165 0.000 2.226 762 I HA -0.316 3.860 4.170 0.009 0.000 0.245 762 I C 2.495 178.646 176.117 0.057 0.000 1.100 762 I CA 1.241 62.595 61.300 0.090 0.000 1.374 762 I CB -0.537 37.506 38.000 0.071 0.000 1.057 762 I HN 0.137 nan 8.210 nan 0.000 0.413 763 A N -0.610 122.244 122.820 0.057 0.000 1.930 763 A HA -0.178 4.147 4.320 0.009 0.000 0.217 763 A C 2.040 179.636 177.584 0.019 0.000 1.175 763 A CA 1.363 53.422 52.037 0.036 0.000 0.627 763 A CB -0.804 18.218 19.000 0.037 0.000 0.815 763 A HN 0.563 nan 8.150 nan 0.000 0.443 764 C N -0.762 118.544 119.300 0.011 0.000 2.688 764 C HA 0.507 4.972 4.460 0.009 0.000 0.297 764 C C 1.738 176.699 174.990 -0.049 0.000 1.308 764 C CA -0.156 58.849 59.018 -0.023 0.000 1.726 764 C CB -1.145 26.570 27.740 -0.041 0.000 1.982 764 C HN 1.031 nan 8.230 nan 0.000 0.604 765 G N 1.346 110.130 108.800 -0.028 0.000 2.179 765 G HA2 -0.194 3.771 3.960 0.009 0.000 0.257 765 G HA3 -0.194 3.771 3.960 0.009 0.000 0.257 765 G C 0.050 174.910 174.900 -0.066 0.000 1.010 765 G CA 0.080 45.162 45.100 -0.030 0.000 0.736 765 G HN 0.533 nan 8.290 nan 0.000 0.513 766 Q N 0.084 119.812 119.800 -0.119 0.000 2.407 766 Q HA 0.309 4.655 4.340 0.009 0.000 0.214 766 Q C 0.069 176.031 176.000 -0.062 0.000 1.043 766 Q CA -0.477 55.197 55.803 -0.214 0.000 0.983 766 Q CB 0.524 28.874 28.738 -0.645 0.000 1.211 766 Q HN 0.334 nan 8.270 nan 0.000 0.564 767 D N 0.163 120.541 120.400 -0.036 0.000 2.374 767 D HA 0.195 4.840 4.640 0.009 0.000 0.240 767 D C 0.408 176.811 176.300 0.173 0.000 1.229 767 D CA -0.034 54.001 54.000 0.058 0.000 0.895 767 D CB 0.714 41.542 40.800 0.047 0.000 1.046 767 D HN 0.519 nan 8.370 nan 0.000 0.498 768 A N 3.882 126.800 122.820 0.163 0.000 2.070 768 A HA -0.069 4.256 4.320 0.009 0.000 0.220 768 A C 2.081 179.733 177.584 0.114 0.000 1.159 768 A CA 1.547 53.694 52.037 0.182 0.000 0.656 768 A CB -0.244 18.823 19.000 0.113 0.000 0.800 768 A HN 0.615 nan 8.150 nan 0.000 0.453 769 A N -0.685 122.190 122.820 0.091 0.000 2.067 769 A HA -0.156 4.170 4.320 0.009 0.000 0.219 769 A C 1.908 179.531 177.584 0.065 0.000 1.158 769 A CA 1.313 53.386 52.037 0.061 0.000 0.661 769 A CB -0.418 18.613 19.000 0.051 0.000 0.801 769 A HN 0.653 nan 8.150 nan 0.000 0.452 770 Q N -0.550 119.316 119.800 0.111 0.000 2.482 770 Q HA -0.086 4.260 4.340 0.009 0.000 0.209 770 Q C 1.415 177.459 176.000 0.073 0.000 0.961 770 Q CA 0.455 56.330 55.803 0.119 0.000 0.945 770 Q CB -0.250 28.596 28.738 0.179 0.000 1.012 770 Q HN 0.740 nan 8.270 nan 0.000 0.515 771 N N 0.294 118.989 118.700 -0.007 0.000 2.272 771 N HA -0.157 4.588 4.740 0.009 0.000 0.185 771 N C 1.414 176.876 175.510 -0.081 0.000 1.014 771 N CA 0.907 53.871 53.050 -0.143 0.000 0.870 771 N CB 0.008 38.407 38.487 -0.147 0.000 0.975 771 N HN 0.017 nan 8.380 nan 0.000 0.433 772 V N -0.423 119.472 119.914 -0.031 0.000 2.252 772 V HA -0.206 3.919 4.120 0.009 0.000 0.249 772 V C 2.182 178.264 176.094 -0.019 0.000 1.056 772 V CA 2.208 64.493 62.300 -0.024 0.000 1.022 772 V CB -1.092 30.728 31.823 -0.006 0.000 0.641 772 V HN 0.591 nan 8.190 nan 0.000 0.445 773 G N -2.121 106.682 108.800 0.005 0.000 2.719 773 G HA2 -0.059 3.907 3.960 0.009 0.000 0.211 773 G HA3 -0.059 3.907 3.960 0.009 0.000 0.211 773 G C 1.666 176.589 174.900 0.038 0.000 1.140 773 G CA 0.704 45.821 45.100 0.028 0.000 0.790 773 G HN 0.476 nan 8.290 nan 0.000 0.529 774 S N 1.052 116.760 115.700 0.014 0.000 2.453 774 S HA -0.029 4.446 4.470 0.009 0.000 0.231 774 S C 2.427 176.999 174.600 -0.048 0.000 1.005 774 S CA 0.911 59.113 58.200 0.004 0.000 0.949 774 S CB 0.007 63.206 63.200 -0.002 0.000 0.774 774 S HN 0.295 nan 8.310 nan 0.000 0.510 775 S N 1.930 117.585 115.700 -0.075 0.000 2.561 775 S HA 0.108 4.583 4.470 0.009 0.000 0.225 775 S C 0.457 175.056 174.600 -0.002 0.000 0.977 775 S CA -0.101 58.055 58.200 -0.073 0.000 0.926 775 S CB -0.239 62.903 63.200 -0.097 0.000 0.769 775 S HN 0.441 nan 8.310 nan 0.000 0.533 776 N N 1.761 120.497 118.700 0.059 0.000 2.294 776 N HA 0.070 4.816 4.740 0.009 0.000 0.263 776 N C -0.537 175.143 175.510 0.283 0.000 1.281 776 N CA 0.410 53.568 53.050 0.180 0.000 0.846 776 N CB 0.273 38.965 38.487 0.342 0.000 1.061 776 N HN 0.273 nan 8.380 nan 0.000 0.478 777 C N 3.741 123.237 119.300 0.327 0.000 3.113 777 C HA 0.563 5.028 4.460 0.009 0.000 0.376 777 C C -0.925 174.290 174.990 0.375 0.000 1.077 777 C CA -1.000 58.197 59.018 0.299 0.000 1.253 777 C CB 0.430 28.240 27.740 0.117 0.000 1.637 777 C HN 0.759 nan 8.230 nan 0.000 0.535 778 I N 4.899 125.704 120.570 0.392 0.000 2.389 778 I HA 0.537 4.713 4.170 0.009 0.000 0.288 778 I C -0.159 176.058 176.117 0.167 0.000 0.999 778 I CA 0.356 61.854 61.300 0.331 0.000 1.129 778 I CB 1.780 40.008 38.000 0.380 0.000 1.288 778 I HN 0.753 nan 8.210 nan 0.000 0.444 779 T N 8.335 122.970 114.554 0.135 0.000 2.749 779 T HA 0.544 4.900 4.350 0.009 0.000 0.287 779 T C -0.358 174.383 174.700 0.069 0.000 0.970 779 T CA -0.319 61.826 62.100 0.075 0.000 0.980 779 T CB 0.682 69.587 68.868 0.061 0.000 0.924 779 T HN 0.357 nan 8.240 nan 0.000 0.456 780 L N 3.889 125.141 121.223 0.047 0.000 2.365 780 L HA 0.676 5.021 4.340 0.009 0.000 0.273 780 L C -0.379 176.522 176.870 0.052 0.000 1.000 780 L CA -0.774 54.103 54.840 0.063 0.000 0.819 780 L CB 1.938 44.051 42.059 0.090 0.000 1.284 780 L HN 0.437 nan 8.230 nan 0.000 0.418 781 M N 3.497 123.141 119.600 0.073 0.000 2.327 781 M HA 0.432 4.918 4.480 0.009 0.000 0.298 781 M C -1.023 175.346 176.300 0.115 0.000 1.065 781 M CA -0.376 54.969 55.300 0.076 0.000 0.916 781 M CB 2.726 35.351 32.600 0.042 0.000 1.630 781 M HN 0.657 nan 8.290 nan 0.000 0.442 782 E N 1.825 122.128 120.200 0.172 0.000 2.458 782 E HA 0.836 5.192 4.350 0.009 0.000 0.278 782 E C -1.313 175.360 176.600 0.122 0.000 1.004 782 E CA -1.304 55.175 56.400 0.132 0.000 0.823 782 E CB 1.526 31.296 29.700 0.117 0.000 1.396 782 E HN 0.620 nan 8.360 nan 0.000 0.463 783 A N 0.738 123.599 122.820 0.069 0.000 2.407 783 A HA 0.540 4.865 4.320 0.009 0.000 0.248 783 A C -0.129 177.482 177.584 0.045 0.000 1.082 783 A CA 0.024 52.092 52.037 0.052 0.000 0.785 783 A CB 0.872 19.889 19.000 0.028 0.000 1.020 783 A HN 0.417 nan 8.150 nan 0.000 0.489 784 S N -0.716 115.012 115.700 0.047 0.000 2.596 784 S HA 0.758 5.233 4.470 0.009 0.000 0.270 784 S C -0.095 174.521 174.600 0.026 0.000 1.155 784 S CA 0.680 58.901 58.200 0.035 0.000 0.827 784 S CB 1.244 64.498 63.200 0.089 0.000 1.130 784 S HN 2.754 nan 8.310 nan 0.000 0.467 785 G N 2.975 111.784 108.800 0.013 0.000 2.796 785 G HA2 -0.125 3.841 3.960 0.009 0.000 0.571 785 G HA3 -0.125 3.841 3.960 0.009 0.000 0.571 785 G C -2.289 172.615 174.900 0.005 0.000 1.370 785 G CA -0.187 44.920 45.100 0.012 0.000 0.856 785 G HN 0.590 nan 8.290 nan 0.000 0.538 786 P HA -0.027 nan 4.420 nan 0.000 0.214 786 P C 2.078 179.380 177.300 0.004 0.000 1.163 786 P CA 2.586 65.687 63.100 0.003 0.000 0.883 786 P CB -0.221 31.482 31.700 0.004 0.000 0.788 787 T N -1.426 113.132 114.554 0.007 0.000 2.929 787 T HA -0.138 4.218 4.350 0.009 0.000 0.271 787 T C 0.978 175.683 174.700 0.008 0.000 1.085 787 T CA 1.010 63.114 62.100 0.007 0.000 1.125 787 T CB -0.883 67.991 68.868 0.010 0.000 0.874 787 T HN 0.305 nan 8.240 nan 0.000 0.494 788 N N 0.280 118.986 118.700 0.010 0.000 2.818 788 N HA -0.187 4.558 4.740 0.009 0.000 0.250 788 N C 0.309 175.830 175.510 0.017 0.000 1.108 788 N CA 0.840 53.897 53.050 0.011 0.000 0.745 788 N CB -0.742 37.749 38.487 0.006 0.000 1.104 788 N HN 0.613 nan 8.380 nan 0.000 0.557 789 E N -0.377 119.835 120.200 0.020 0.000 2.572 789 E HA 0.068 4.424 4.350 0.009 0.000 0.220 789 E C -0.816 175.801 176.600 0.028 0.000 0.945 789 E CA -0.293 56.120 56.400 0.022 0.000 1.070 789 E CB 0.406 30.116 29.700 0.017 0.000 1.090 789 E HN 0.271 nan 8.360 nan 0.000 0.506 790 D N 1.136 121.557 120.400 0.035 0.000 2.255 790 D HA 0.109 4.754 4.640 0.009 0.000 0.249 790 D C -0.360 175.977 176.300 0.062 0.000 1.078 790 D CA -0.378 53.648 54.000 0.043 0.000 0.896 790 D CB 1.818 42.645 40.800 0.045 0.000 1.194 790 D HN 0.046 nan 8.370 nan 0.000 0.429 791 L N 3.694 124.952 121.223 0.058 0.000 2.295 791 L HA 0.148 4.494 4.340 0.009 0.000 0.288 791 L C -0.865 176.060 176.870 0.092 0.000 1.079 791 L CA -0.454 54.426 54.840 0.066 0.000 0.830 791 L CB -0.199 41.881 42.059 0.034 0.000 1.200 791 L HN 0.239 nan 8.230 nan 0.000 0.438 792 Y N 6.099 126.405 120.300 0.010 0.000 2.346 792 Y HA 0.499 5.055 4.550 0.009 0.000 0.330 792 Y C -0.383 175.524 175.900 0.013 0.000 1.178 792 Y CA -0.168 57.938 58.100 0.010 0.000 1.331 792 Y CB 0.729 39.193 38.460 0.007 0.000 1.253 792 Y HN 0.630 nan 8.280 nan 0.000 0.529 793 I N 5.316 125.410 120.570 -0.794 0.000 2.692 793 I HA 0.485 4.661 4.170 0.009 0.000 0.293 793 I C -1.655 174.058 176.117 -0.674 0.000 1.200 793 I CA -0.288 60.700 61.300 -0.519 0.000 1.036 793 I CB 1.687 39.554 38.000 -0.222 0.000 1.258 793 I HN 0.763 nan 8.210 nan 0.000 0.421 794 S N 5.604 121.086 115.700 -0.364 0.000 2.540 794 S HA 0.681 5.157 4.470 0.009 0.000 0.275 794 S C -1.281 173.276 174.600 -0.071 0.000 1.123 794 S CA -0.673 57.405 58.200 -0.204 0.000 0.907 794 S CB 1.537 64.684 63.200 -0.089 0.000 1.081 794 S HN 0.669 nan 8.310 nan 0.000 0.476 795 C N 2.305 121.577 119.300 -0.047 0.000 2.408 795 C HA 0.837 5.302 4.460 0.009 0.000 0.321 795 C C 0.030 175.020 174.990 -0.001 0.000 1.245 795 C CA -0.314 58.700 59.018 -0.007 0.000 1.523 795 C CB 1.088 28.818 27.740 -0.015 0.000 2.178 795 C HN 0.963 nan 8.230 nan 0.000 0.488 796 T N 4.822 119.388 114.554 0.020 0.000 2.786 796 T HA 0.542 4.897 4.350 0.009 0.000 0.283 796 T C -0.398 174.307 174.700 0.008 0.000 0.992 796 T CA -0.234 61.859 62.100 -0.012 0.000 0.954 796 T CB 0.796 69.635 68.868 -0.048 0.000 0.934 796 T HN 0.569 nan 8.240 nan 0.000 0.440 797 M N 4.575 124.167 119.600 -0.013 0.000 1.987 797 M HA 0.275 4.761 4.480 0.009 0.000 0.298 797 M C -2.177 174.109 176.300 -0.023 0.000 0.892 797 M CA -2.019 53.296 55.300 0.025 0.000 0.885 797 M CB 2.291 34.909 32.600 0.029 0.000 1.469 797 M HN 0.225 nan 8.290 nan 0.000 0.389 798 P HA -0.041 nan 4.420 nan 0.000 0.230 798 P C 0.218 177.492 177.300 -0.042 0.000 1.158 798 P CA 0.839 63.864 63.100 -0.126 0.000 0.769 798 P CB 0.243 31.771 31.700 -0.288 0.000 0.807 799 S N -1.699 114.013 115.700 0.021 0.000 2.569 799 S HA 0.321 4.797 4.470 0.009 0.000 0.215 799 S C -0.171 174.465 174.600 0.060 0.000 1.096 799 S CA -0.634 57.590 58.200 0.040 0.000 1.183 799 S CB -1.208 62.031 63.200 0.065 0.000 1.324 799 S HN -0.104 nan 8.310 nan 0.000 0.421 800 I N 2.325 122.928 120.570 0.055 0.000 2.421 800 I HA 0.176 4.351 4.170 0.009 0.000 0.291 800 I C 0.154 176.331 176.117 0.100 0.000 1.089 800 I CA 0.176 61.532 61.300 0.094 0.000 1.354 800 I CB 0.386 38.432 38.000 0.078 0.000 1.413 800 I HN 0.394 nan 8.210 nan 0.000 0.513 801 E N 7.525 127.817 120.200 0.153 0.000 2.081 801 E HA 0.643 4.999 4.350 0.009 0.000 0.281 801 E C -0.698 175.934 176.600 0.054 0.000 0.986 801 E CA -0.204 56.259 56.400 0.104 0.000 0.796 801 E CB 1.700 31.469 29.700 0.114 0.000 1.085 801 E HN 0.466 nan 8.360 nan 0.000 0.398 802 I N 1.656 122.206 120.570 -0.034 0.000 2.908 802 I HA 0.648 4.823 4.170 0.009 0.000 0.300 802 I C -1.057 174.990 176.117 -0.117 0.000 1.385 802 I CA -0.438 60.775 61.300 -0.145 0.000 1.004 802 I CB 2.125 40.052 38.000 -0.121 0.000 1.309 802 I HN 0.586 nan 8.210 nan 0.000 0.449 803 G N 1.230 109.941 108.800 -0.149 0.000 2.703 803 G HA2 0.442 4.407 3.960 0.009 0.000 0.294 803 G HA3 0.442 4.407 3.960 0.009 0.000 0.294 803 G C -0.345 174.490 174.900 -0.109 0.000 1.451 803 G CA 0.207 45.242 45.100 -0.109 0.000 0.869 803 G HN 0.607 nan 8.290 nan 0.000 0.516 804 T N -2.242 112.261 114.554 -0.085 0.000 3.085 804 T HA 0.466 4.822 4.350 0.009 0.000 0.264 804 T C 0.197 174.867 174.700 -0.050 0.000 1.019 804 T CA -0.002 62.056 62.100 -0.069 0.000 0.910 804 T CB 0.270 69.102 68.868 -0.059 0.000 1.059 804 T HN 0.534 nan 8.240 nan 0.000 0.542 805 V N 0.671 120.556 119.914 -0.048 0.000 2.823 805 V HA 0.844 4.970 4.120 0.009 0.000 0.312 805 V C 0.743 176.823 176.094 -0.023 0.000 1.072 805 V CA -0.057 62.226 62.300 -0.027 0.000 0.937 805 V CB 0.968 32.782 31.823 -0.014 0.000 1.013 805 V HN 0.843 nan 8.190 nan 0.000 0.430 806 G N 1.935 110.729 108.800 -0.011 0.000 2.781 806 G HA2 0.423 4.388 3.960 0.009 0.000 0.683 806 G HA3 0.423 4.388 3.960 0.009 0.000 0.683 806 G C 0.510 175.402 174.900 -0.012 0.000 1.390 806 G CA -0.183 44.914 45.100 -0.006 0.000 0.850 806 G HN 2.428 nan 8.290 nan 0.000 0.557 807 G N -0.384 108.414 108.800 -0.004 0.000 2.574 807 G HA2 0.175 4.140 3.960 0.009 0.000 0.286 807 G HA3 0.175 4.140 3.960 0.009 0.000 0.286 807 G C 1.940 176.838 174.900 -0.002 0.000 1.212 807 G CA 1.909 47.008 45.100 -0.002 0.000 0.979 807 G HN 2.521 nan 8.290 nan 0.000 0.557 808 G N -0.616 108.181 108.800 -0.004 0.000 2.509 808 G HA2 0.167 4.133 3.960 0.009 0.000 0.218 808 G HA3 0.167 4.133 3.960 0.009 0.000 0.218 808 G C 1.853 176.746 174.900 -0.011 0.000 1.124 808 G CA 2.277 47.378 45.100 0.001 0.000 0.776 808 G HN 1.956 nan 8.290 nan 0.000 0.547 809 T N -1.784 112.755 114.554 -0.025 0.000 3.113 809 T HA 0.004 4.360 4.350 0.009 0.000 0.263 809 T C 1.859 176.546 174.700 -0.022 0.000 1.143 809 T CA 0.716 62.799 62.100 -0.029 0.000 1.090 809 T CB -0.187 68.656 68.868 -0.043 0.000 0.922 809 T HN 0.123 nan 8.240 nan 0.000 0.521 810 N N 1.003 119.693 118.700 -0.016 0.000 2.457 810 N HA 0.158 4.903 4.740 0.009 0.000 0.180 810 N C 0.396 175.890 175.510 -0.026 0.000 1.050 810 N CA 0.266 53.306 53.050 -0.017 0.000 0.906 810 N CB -0.132 38.348 38.487 -0.011 0.000 0.968 810 N HN 0.509 nan 8.380 nan 0.000 0.445 811 L N 1.243 122.452 121.223 -0.023 0.000 2.349 811 L HA 0.180 4.526 4.340 0.009 0.000 0.275 811 L C 1.757 178.602 176.870 -0.043 0.000 1.115 811 L CA -0.345 54.473 54.840 -0.037 0.000 0.820 811 L CB 1.124 43.181 42.059 -0.002 0.000 1.135 811 L HN -0.071 nan 8.230 nan 0.000 0.445 812 L N 3.072 124.252 121.223 -0.071 0.000 2.056 812 L HA -0.102 4.243 4.340 0.009 0.000 0.207 812 L C -0.384 176.459 176.870 -0.045 0.000 1.078 812 L CA 1.287 56.090 54.840 -0.062 0.000 0.749 812 L CB -1.337 40.671 42.059 -0.085 0.000 0.901 812 L HN 0.586 nan 8.230 nan 0.000 0.433 813 P HA -0.200 nan 4.420 nan 0.000 0.215 813 P C 1.314 178.608 177.300 -0.010 0.000 1.157 813 P CA 1.218 64.305 63.100 -0.020 0.000 0.868 813 P CB -0.102 31.596 31.700 -0.004 0.000 0.788 814 Q N -0.496 119.301 119.800 -0.006 0.000 2.311 814 Q HA -0.087 4.259 4.340 0.009 0.000 0.203 814 Q C 1.960 177.953 176.000 -0.012 0.000 0.954 814 Q CA 1.050 56.850 55.803 -0.005 0.000 0.885 814 Q CB -0.918 27.819 28.738 -0.003 0.000 0.963 814 Q HN 0.440 nan 8.270 nan 0.000 0.471 815 Q N 0.707 120.497 119.800 -0.017 0.000 2.167 815 Q HA -0.031 4.315 4.340 0.009 0.000 0.202 815 Q C 2.082 178.076 176.000 -0.011 0.000 0.970 815 Q CA 1.308 57.101 55.803 -0.017 0.000 0.855 815 Q CB -0.117 28.608 28.738 -0.021 0.000 0.911 815 Q HN 0.516 nan 8.270 nan 0.000 0.438 816 A N 0.152 122.966 122.820 -0.010 0.000 1.902 816 A HA -0.202 4.123 4.320 0.009 0.000 0.217 816 A C 2.282 179.868 177.584 0.003 0.000 1.181 816 A CA 1.326 53.360 52.037 -0.005 0.000 0.623 816 A CB -0.886 18.110 19.000 -0.007 0.000 0.818 816 A HN 0.486 nan 8.150 nan 0.000 0.443 817 C N -0.860 118.442 119.300 0.004 0.000 2.440 817 C HA 0.014 4.480 4.460 0.009 0.000 0.278 817 C C 2.616 177.612 174.990 0.011 0.000 1.295 817 C CA 0.856 59.880 59.018 0.011 0.000 1.738 817 C CB -1.477 26.269 27.740 0.010 0.000 1.987 817 C HN 0.620 nan 8.230 nan 0.000 0.492 818 L N 0.133 121.356 121.223 0.001 0.000 2.083 818 L HA -0.206 4.139 4.340 0.009 0.000 0.209 818 L C 2.734 179.612 176.870 0.014 0.000 1.083 818 L CA 1.455 56.294 54.840 -0.002 0.000 0.752 818 L CB -0.656 41.394 42.059 -0.015 0.000 0.899 818 L HN 0.443 nan 8.230 nan 0.000 0.433 819 Q N -0.702 119.106 119.800 0.013 0.000 2.172 819 Q HA -0.149 4.197 4.340 0.009 0.000 0.200 819 Q C 2.350 178.370 176.000 0.033 0.000 0.964 819 Q CA 1.111 56.926 55.803 0.019 0.000 0.855 819 Q CB -0.038 28.706 28.738 0.010 0.000 0.918 819 Q HN 0.540 nan 8.270 nan 0.000 0.444 820 M N 0.143 119.765 119.600 0.036 0.000 2.082 820 M HA -0.227 4.258 4.480 0.009 0.000 0.258 820 M C 1.781 178.137 176.300 0.093 0.000 1.069 820 M CA 1.576 56.907 55.300 0.052 0.000 1.102 820 M CB -0.298 32.332 32.600 0.050 0.000 1.336 820 M HN 0.229 nan 8.290 nan 0.000 0.404 821 L N -1.039 120.251 121.223 0.112 0.000 2.558 821 L HA 0.176 4.521 4.340 0.009 0.000 0.225 821 L C 1.335 178.330 176.870 0.209 0.000 1.128 821 L CA 0.257 55.222 54.840 0.209 0.000 0.868 821 L CB -0.405 41.718 42.059 0.106 0.000 1.006 821 L HN 0.628 nan 8.230 nan 0.000 0.454 822 G N 0.746 109.613 108.800 0.112 0.000 2.147 822 G HA2 -0.260 3.706 3.960 0.009 0.000 0.244 822 G HA3 -0.260 3.706 3.960 0.009 0.000 0.244 822 G C 0.602 175.541 174.900 0.066 0.000 1.005 822 G CA 0.378 45.529 45.100 0.085 0.000 0.713 822 G HN 0.352 nan 8.290 nan 0.000 0.515 823 V N -2.994 116.947 119.914 0.044 0.000 3.276 823 V HA 0.491 4.617 4.120 0.009 0.000 0.319 823 V C 0.741 176.832 176.094 -0.004 0.000 1.427 823 V CA 0.361 62.669 62.300 0.013 0.000 1.102 823 V CB 0.887 32.704 31.823 -0.010 0.000 1.020 823 V HN 0.392 nan 8.190 nan 0.000 0.456 824 Q N 2.141 121.942 119.800 0.002 0.000 2.300 824 Q HA 0.432 4.777 4.340 0.009 0.000 0.280 824 Q C 0.820 176.815 176.000 -0.008 0.000 1.033 824 Q CA 1.852 57.651 55.803 -0.007 0.000 0.903 824 Q CB 0.772 29.509 28.738 -0.002 0.000 1.195 824 Q HN 1.127 nan 8.270 nan 0.000 0.386 825 G N 2.833 111.624 108.800 -0.015 0.000 2.697 825 G HA2 -0.195 3.771 3.960 0.009 0.000 0.240 825 G HA3 -0.195 3.771 3.960 0.009 0.000 0.240 825 G C -0.611 174.281 174.900 -0.013 0.000 1.346 825 G CA -0.251 44.843 45.100 -0.011 0.000 0.887 825 G HN 1.034 nan 8.290 nan 0.000 0.569 826 A N -1.275 121.544 122.820 -0.001 0.000 2.340 826 A HA 0.557 4.883 4.320 0.009 0.000 0.268 826 A C 0.676 178.265 177.584 0.008 0.000 1.100 826 A CA 0.701 52.737 52.037 -0.001 0.000 0.803 826 A CB 0.939 19.959 19.000 0.033 0.000 1.043 826 A HN 2.268 nan 8.150 nan 0.000 0.488 827 C N 3.946 123.247 119.300 0.001 0.000 2.239 827 C HA 0.432 4.898 4.460 0.009 0.000 0.325 827 C C 1.360 176.370 174.990 0.033 0.000 1.231 827 C CA -0.834 58.191 59.018 0.012 0.000 1.652 827 C CB -0.625 27.115 27.740 0.001 0.000 2.284 827 C HN 0.909 nan 8.230 nan 0.000 0.499 828 K N 2.509 122.934 120.400 0.042 0.000 2.031 828 K HA -0.052 4.274 4.320 0.009 0.000 0.205 828 K C 1.270 177.904 176.600 0.058 0.000 1.049 828 K CA 1.559 57.881 56.287 0.059 0.000 0.939 828 K CB -0.064 32.464 32.500 0.046 0.000 0.717 828 K HN 0.735 nan 8.250 nan 0.000 0.438 829 D N 0.582 121.007 120.400 0.041 0.000 2.269 829 D HA -0.093 4.553 4.640 0.009 0.000 0.208 829 D C 0.327 176.651 176.300 0.040 0.000 0.963 829 D CA 0.867 54.889 54.000 0.038 0.000 0.864 829 D CB 0.011 40.828 40.800 0.028 0.000 0.936 829 D HN 0.062 nan 8.370 nan 0.000 0.505 830 N N 0.104 118.826 118.700 0.037 0.000 2.722 830 N HA 0.166 4.912 4.740 0.009 0.000 0.242 830 N C -2.942 172.579 175.510 0.017 0.000 1.398 830 N CA -1.502 51.567 53.050 0.031 0.000 0.755 830 N CB 1.110 39.609 38.487 0.020 0.000 1.268 830 N HN -0.270 nan 8.380 nan 0.000 0.522 831 P HA 0.212 nan 4.420 nan 0.000 0.264 831 P C 0.858 178.093 177.300 -0.108 0.000 1.193 831 P CA 0.870 63.949 63.100 -0.034 0.000 0.763 831 P CB 0.612 32.350 31.700 0.064 0.000 0.810 832 G N 2.743 111.448 108.800 -0.158 0.000 2.213 832 G HA2 -0.266 3.700 3.960 0.009 0.000 0.236 832 G HA3 -0.266 3.700 3.960 0.009 0.000 0.236 832 G C 1.104 175.957 174.900 -0.078 0.000 0.991 832 G CA 0.397 45.414 45.100 -0.139 0.000 0.629 832 G HN 0.520 nan 8.290 nan 0.000 0.517 833 E N 1.160 121.330 120.200 -0.051 0.000 2.152 833 E HA 0.022 4.377 4.350 0.009 0.000 0.192 833 E C 2.242 178.826 176.600 -0.027 0.000 0.983 833 E CA 1.674 58.058 56.400 -0.027 0.000 0.818 833 E CB -0.268 29.428 29.700 -0.007 0.000 0.758 833 E HN 0.468 nan 8.360 nan 0.000 0.467 834 N N 0.288 118.968 118.700 -0.033 0.000 2.142 834 N HA -0.085 4.661 4.740 0.009 0.000 0.186 834 N C 1.534 177.013 175.510 -0.051 0.000 1.023 834 N CA 1.508 54.539 53.050 -0.032 0.000 0.852 834 N CB -0.565 37.905 38.487 -0.029 0.000 0.998 834 N HN 0.279 nan 8.380 nan 0.000 0.424 835 A N 1.155 123.935 122.820 -0.066 0.000 1.930 835 A HA -0.062 4.264 4.320 0.009 0.000 0.217 835 A C 2.252 179.798 177.584 -0.064 0.000 1.175 835 A CA 1.043 53.035 52.037 -0.074 0.000 0.627 835 A CB -0.320 18.629 19.000 -0.085 0.000 0.815 835 A HN 0.196 nan 8.150 nan 0.000 0.443 836 R N -1.259 119.208 120.500 -0.055 0.000 2.075 836 R HA -0.134 4.212 4.340 0.009 0.000 0.232 836 R C 2.477 178.745 176.300 -0.054 0.000 1.126 836 R CA 1.527 57.599 56.100 -0.046 0.000 0.963 836 R CB -0.218 30.061 30.300 -0.035 0.000 0.858 836 R HN 0.572 nan 8.270 nan 0.000 0.435 837 Q N 0.887 120.655 119.800 -0.054 0.000 2.079 837 Q HA -0.129 4.217 4.340 0.009 0.000 0.200 837 Q C 1.831 177.745 176.000 -0.144 0.000 0.974 837 Q CA 1.330 57.087 55.803 -0.078 0.000 0.840 837 Q CB -0.232 28.486 28.738 -0.032 0.000 0.898 837 Q HN 0.218 nan 8.270 nan 0.000 0.430 838 L N -0.022 121.133 121.223 -0.114 0.000 2.141 838 L HA 0.064 4.409 4.340 0.009 0.000 0.209 838 L C 1.981 178.792 176.870 -0.097 0.000 1.094 838 L CA 2.003 56.769 54.840 -0.123 0.000 0.763 838 L CB -0.989 41.012 42.059 -0.096 0.000 0.908 838 L HN 0.230 nan 8.230 nan 0.000 0.437 839 A N -0.524 122.254 122.820 -0.070 0.000 1.930 839 A HA -0.169 4.157 4.320 0.009 0.000 0.217 839 A C 2.397 179.946 177.584 -0.058 0.000 1.175 839 A CA 1.395 53.410 52.037 -0.038 0.000 0.627 839 A CB -0.472 18.512 19.000 -0.027 0.000 0.815 839 A HN 0.458 nan 8.150 nan 0.000 0.443 840 R N -0.631 119.816 120.500 -0.089 0.000 2.081 840 R HA -0.069 4.277 4.340 0.009 0.000 0.235 840 R C 1.940 178.151 176.300 -0.149 0.000 1.131 840 R CA 1.638 57.677 56.100 -0.102 0.000 0.960 840 R CB -0.512 29.727 30.300 -0.102 0.000 0.856 840 R HN 0.580 nan 8.270 nan 0.000 0.436 841 I N 0.195 120.622 120.570 -0.237 0.000 2.439 841 I HA -0.207 3.968 4.170 0.009 0.000 0.251 841 I C 2.289 178.318 176.117 -0.145 0.000 1.139 841 I CA 0.776 61.896 61.300 -0.299 0.000 1.438 841 I CB -0.105 37.613 38.000 -0.470 0.000 1.085 841 I HN -0.069 nan 8.210 nan 0.000 0.427 842 V N -0.061 119.802 119.914 -0.085 0.000 2.295 842 V HA -0.343 3.782 4.120 0.009 0.000 0.246 842 V C 2.524 178.594 176.094 -0.040 0.000 1.049 842 V CA 1.999 64.283 62.300 -0.026 0.000 1.024 842 V CB -0.432 31.421 31.823 0.051 0.000 0.648 842 V HN 0.647 nan 8.190 nan 0.000 0.447 843 C N 0.731 120.005 119.300 -0.042 0.000 2.432 843 C HA 0.011 4.476 4.460 0.009 0.000 0.280 843 C C 2.828 177.790 174.990 -0.046 0.000 1.353 843 C CA 0.746 59.740 59.018 -0.039 0.000 1.766 843 C CB -1.531 26.189 27.740 -0.032 0.000 1.924 843 C HN 0.644 nan 8.230 nan 0.000 0.509 844 G N -0.581 108.186 108.800 -0.055 0.000 2.408 844 G HA2 -0.080 3.886 3.960 0.009 0.000 0.215 844 G HA3 -0.080 3.886 3.960 0.009 0.000 0.215 844 G C 1.774 176.652 174.900 -0.036 0.000 1.156 844 G CA 1.426 46.500 45.100 -0.043 0.000 0.793 844 G HN 0.517 nan 8.290 nan 0.000 0.535 845 T N 0.882 115.410 114.554 -0.044 0.000 2.904 845 T HA -0.030 4.325 4.350 0.009 0.000 0.267 845 T C 2.510 177.178 174.700 -0.054 0.000 1.059 845 T CA 0.819 62.898 62.100 -0.034 0.000 1.137 845 T CB -0.012 68.837 68.868 -0.031 0.000 0.879 845 T HN 0.048 nan 8.240 nan 0.000 0.467 846 V N 1.666 121.537 119.914 -0.071 0.000 2.295 846 V HA -0.171 3.955 4.120 0.009 0.000 0.246 846 V C 2.443 178.488 176.094 -0.082 0.000 1.049 846 V CA 1.702 63.940 62.300 -0.103 0.000 1.024 846 V CB -0.535 31.234 31.823 -0.090 0.000 0.648 846 V HN 0.474 nan 8.190 nan 0.000 0.447 847 M N -0.247 119.320 119.600 -0.054 0.000 2.117 847 M HA -0.178 4.307 4.480 0.009 0.000 0.262 847 M C 2.164 178.447 176.300 -0.028 0.000 1.065 847 M CA 2.152 57.426 55.300 -0.043 0.000 1.114 847 M CB -0.284 32.287 32.600 -0.049 0.000 1.361 847 M HN 0.369 nan 8.290 nan 0.000 0.408 848 A N -0.001 122.806 122.820 -0.020 0.000 1.883 848 A HA -0.095 4.230 4.320 0.009 0.000 0.217 848 A C 2.251 179.847 177.584 0.020 0.000 1.186 848 A CA 1.919 53.956 52.037 0.000 0.000 0.624 848 A CB -1.661 17.343 19.000 0.006 0.000 0.822 848 A HN 0.626 nan 8.150 nan 0.000 0.444 849 G N -0.739 108.063 108.800 0.004 0.000 2.422 849 G HA2 -0.151 3.815 3.960 0.009 0.000 0.218 849 G HA3 -0.151 3.815 3.960 0.009 0.000 0.218 849 G C 1.404 176.406 174.900 0.169 0.000 1.140 849 G CA 0.929 46.066 45.100 0.061 0.000 0.775 849 G HN 0.489 nan 8.290 nan 0.000 0.545 850 E N 0.387 120.615 120.200 0.046 0.000 2.047 850 E HA -0.020 4.335 4.350 0.009 0.000 0.191 850 E C 2.622 179.268 176.600 0.076 0.000 0.987 850 E CA 0.221 56.671 56.400 0.082 0.000 0.799 850 E CB -0.469 29.245 29.700 0.023 0.000 0.752 850 E HN 0.381 nan 8.360 nan 0.000 0.449 851 L N 0.748 121.995 121.223 0.040 0.000 1.990 851 L HA -0.258 4.088 4.340 0.009 0.000 0.213 851 L C 2.708 179.602 176.870 0.039 0.000 1.072 851 L CA 1.608 56.464 54.840 0.027 0.000 0.755 851 L CB -0.336 41.730 42.059 0.011 0.000 0.889 851 L HN 0.145 nan 8.230 nan 0.000 0.432 852 S N -0.642 115.091 115.700 0.056 0.000 2.357 852 S HA -0.155 4.321 4.470 0.009 0.000 0.221 852 S C 1.819 176.439 174.600 0.034 0.000 1.031 852 S CA 1.077 59.304 58.200 0.045 0.000 0.982 852 S CB -0.174 63.058 63.200 0.052 0.000 0.853 852 S HN 0.302 nan 8.310 nan 0.000 0.458 853 L N 1.633 122.886 121.223 0.050 0.000 2.093 853 L HA 0.078 4.424 4.340 0.009 0.000 0.208 853 L C 2.228 179.094 176.870 -0.007 0.000 1.085 853 L CA 1.772 56.591 54.840 -0.035 0.000 0.755 853 L CB -0.630 41.312 42.059 -0.197 0.000 0.904 853 L HN 0.295 nan 8.230 nan 0.000 0.435 854 M N -0.686 118.932 119.600 0.031 0.000 2.159 854 M HA -0.104 4.382 4.480 0.009 0.000 0.263 854 M C 2.392 178.703 176.300 0.018 0.000 1.063 854 M CA 1.644 56.960 55.300 0.026 0.000 1.110 854 M CB -1.608 31.014 32.600 0.037 0.000 1.374 854 M HN 0.441 nan 8.290 nan 0.000 0.411 855 A N 0.065 122.895 122.820 0.018 0.000 1.930 855 A HA 0.039 4.365 4.320 0.009 0.000 0.217 855 A C 2.419 180.011 177.584 0.013 0.000 1.175 855 A CA 1.921 53.967 52.037 0.015 0.000 0.627 855 A CB -0.773 18.235 19.000 0.015 0.000 0.815 855 A HN 0.466 nan 8.150 nan 0.000 0.443 856 A N -0.271 122.554 122.820 0.009 0.000 1.898 856 A HA 0.032 4.358 4.320 0.009 0.000 0.216 856 A C 2.115 179.713 177.584 0.023 0.000 1.181 856 A CA 1.371 53.415 52.037 0.012 0.000 0.620 856 A CB -0.557 18.442 19.000 -0.001 0.000 0.819 856 A HN 0.453 nan 8.150 nan 0.000 0.442 857 L N -0.748 120.483 121.223 0.013 0.000 2.141 857 L HA -0.143 4.203 4.340 0.009 0.000 0.209 857 L C 2.979 179.855 176.870 0.009 0.000 1.094 857 L CA 0.905 55.751 54.840 0.011 0.000 0.763 857 L CB -0.424 41.635 42.059 -0.001 0.000 0.908 857 L HN 0.421 nan 8.230 nan 0.000 0.437 858 A N -0.112 122.714 122.820 0.011 0.000 1.968 858 A HA -0.028 4.298 4.320 0.009 0.000 0.217 858 A C 2.413 180.004 177.584 0.012 0.000 1.169 858 A CA 1.485 53.528 52.037 0.011 0.000 0.638 858 A CB -0.468 18.540 19.000 0.013 0.000 0.812 858 A HN 0.368 nan 8.150 nan 0.000 0.446 859 A N -1.422 121.408 122.820 0.017 0.000 2.132 859 A HA 0.439 4.764 4.320 0.009 0.000 0.213 859 A C 1.446 179.046 177.584 0.026 0.000 1.154 859 A CA 1.046 53.094 52.037 0.020 0.000 0.753 859 A CB -0.792 18.220 19.000 0.020 0.000 0.826 859 A HN 1.990 nan 8.150 nan 0.000 0.469 860 G N -0.377 108.442 108.800 0.032 0.000 2.828 860 G HA2 -0.113 3.852 3.960 0.009 0.000 0.262 860 G HA3 -0.113 3.852 3.960 0.009 0.000 0.262 860 G C -0.067 174.895 174.900 0.103 0.000 1.033 860 G CA 0.205 45.326 45.100 0.035 0.000 1.248 860 G HN 1.128 nan 8.290 nan 0.000 0.551 861 H N 0.000 119.061 119.070 -0.015 0.000 2.539 861 H HA 0.000 4.562 4.556 0.009 0.000 0.296 861 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 861 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496