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 2q6b_1_B DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG HLV 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 0.000 176.610 176.600 0.016 0.000 1.382 441 E CA 0.000 56.409 56.400 0.015 0.000 0.976 441 E CB 0.000 29.710 29.700 0.016 0.000 0.812 442 P HA 0.239 nan 4.420 nan 0.000 0.271 442 P C -0.289 177.019 177.300 0.013 0.000 1.226 442 P CA 0.353 63.461 63.100 0.013 0.000 0.765 442 P CB 0.558 32.264 31.700 0.010 0.000 0.835 443 R N 3.816 124.325 120.500 0.015 0.000 2.674 443 R HA 0.577 4.906 4.340 -0.017 0.000 0.266 443 R C -1.955 174.354 176.300 0.014 0.000 1.016 443 R CA -1.657 54.450 56.100 0.012 0.000 1.062 443 R CB -0.579 29.728 30.300 0.012 0.000 1.142 443 R HN 0.325 nan 8.270 nan 0.000 0.517 444 P HA 0.150 nan 4.420 nan 0.000 0.275 444 P C -0.396 176.920 177.300 0.027 0.000 1.270 444 P CA -0.269 62.841 63.100 0.018 0.000 0.791 444 P CB 0.520 32.230 31.700 0.015 0.000 1.089 445 N N -0.523 118.203 118.700 0.043 0.000 2.171 445 N HA -0.137 4.592 4.740 -0.017 0.000 0.184 445 N C 1.439 176.980 175.510 0.051 0.000 1.021 445 N CA 0.828 53.921 53.050 0.072 0.000 0.854 445 N CB -0.189 38.380 38.487 0.136 0.000 0.994 445 N HN 0.474 nan 8.380 nan 0.000 0.426 446 E N 0.911 121.131 120.200 0.032 0.000 2.106 446 E HA -0.130 4.210 4.350 -0.017 0.000 0.192 446 E C 1.666 178.257 176.600 -0.015 0.000 0.984 446 E CA 0.706 57.103 56.400 -0.005 0.000 0.806 446 E CB 0.087 29.785 29.700 -0.004 0.000 0.750 446 E HN 0.315 nan 8.360 nan 0.000 0.458 447 E N -0.436 119.760 120.200 -0.006 0.000 2.150 447 E HA -0.157 4.183 4.350 -0.017 0.000 0.193 447 E C 1.483 178.075 176.600 -0.013 0.000 0.985 447 E CA 0.842 57.234 56.400 -0.013 0.000 0.814 447 E CB 0.033 29.727 29.700 -0.009 0.000 0.752 447 E HN 0.291 nan 8.360 nan 0.000 0.466 448 C N 0.322 119.622 119.300 -0.000 0.000 2.468 448 C HA 0.050 4.500 4.460 -0.017 0.000 0.277 448 C C 2.506 177.495 174.990 -0.001 0.000 1.400 448 C CA 0.063 59.085 59.018 0.006 0.000 1.770 448 C CB -0.733 27.019 27.740 0.020 0.000 1.905 448 C HN 0.459 nan 8.230 nan 0.000 0.519 449 L N 0.935 122.150 121.223 -0.013 0.000 2.131 449 L HA -0.138 4.192 4.340 -0.017 0.000 0.206 449 L C 2.888 179.736 176.870 -0.037 0.000 1.087 449 L CA 1.338 56.160 54.840 -0.031 0.000 0.767 449 L CB -0.375 41.644 42.059 -0.067 0.000 0.917 449 L HN 0.484 nan 8.230 nan 0.000 0.441 450 Q N -0.449 119.327 119.800 -0.040 0.000 2.297 450 Q HA -0.165 4.164 4.340 -0.017 0.000 0.204 450 Q C 1.937 177.911 176.000 -0.044 0.000 0.962 450 Q CA 1.479 57.256 55.803 -0.043 0.000 0.879 450 Q CB -0.295 28.416 28.738 -0.045 0.000 0.947 450 Q HN 0.500 nan 8.270 nan 0.000 0.462 451 I N 0.334 120.879 120.570 -0.041 0.000 2.353 451 I HA -0.194 3.965 4.170 -0.017 0.000 0.248 451 I C 2.100 178.209 176.117 -0.014 0.000 1.119 451 I CA 0.517 61.789 61.300 -0.047 0.000 1.417 451 I CB -0.091 37.884 38.000 -0.042 0.000 1.078 451 I HN 0.220 nan 8.210 nan 0.000 0.421 452 L N 0.939 122.161 121.223 -0.001 0.000 2.109 452 L HA 0.012 4.341 4.340 -0.017 0.000 0.207 452 L C 2.283 179.153 176.870 -0.001 0.000 1.086 452 L CA 1.851 56.698 54.840 0.011 0.000 0.760 452 L CB -0.979 41.083 42.059 0.006 0.000 0.910 452 L HN 0.165 nan 8.230 nan 0.000 0.437 453 G N -0.707 108.084 108.800 -0.015 0.000 2.471 453 G HA2 -0.230 3.719 3.960 -0.017 0.000 0.219 453 G HA3 -0.230 3.719 3.960 -0.017 0.000 0.219 453 G C 0.857 175.747 174.900 -0.016 0.000 1.125 453 G CA -0.030 45.059 45.100 -0.019 0.000 0.775 453 G HN 0.411 nan 8.290 nan 0.000 0.548 454 N N 0.979 119.668 118.700 -0.018 0.000 2.447 454 N HA 0.177 4.907 4.740 -0.017 0.000 0.263 454 N C 1.425 176.935 175.510 0.000 0.000 1.226 454 N CA 0.427 53.466 53.050 -0.019 0.000 0.906 454 N CB 1.255 39.718 38.487 -0.040 0.000 1.060 454 N HN 0.069 nan 8.380 nan 0.000 0.468 455 A N 3.475 126.295 122.820 0.000 0.000 2.119 455 A HA -0.126 4.184 4.320 -0.017 0.000 0.217 455 A C 1.056 178.654 177.584 0.022 0.000 1.153 455 A CA 1.074 53.116 52.037 0.009 0.000 0.692 455 A CB -0.090 18.912 19.000 0.004 0.000 0.799 455 A HN 0.857 nan 8.150 nan 0.000 0.458 456 E N -1.413 118.802 120.200 0.026 0.000 2.989 456 E HA 0.363 4.702 4.350 -0.017 0.000 0.207 456 E C 0.343 177.004 176.600 0.102 0.000 0.989 456 E CA -0.325 56.105 56.400 0.051 0.000 1.186 456 E CB 0.353 30.075 29.700 0.036 0.000 1.141 456 E HN 0.422 nan 8.360 nan 0.000 0.454 457 K N -0.047 120.423 120.400 0.116 0.000 2.868 457 K HA 0.322 4.631 4.320 -0.017 0.000 0.217 457 K C 0.904 177.647 176.600 0.238 0.000 1.712 457 K CA 0.110 56.546 56.287 0.249 0.000 1.134 457 K CB 0.516 33.037 32.500 0.035 0.000 2.040 457 K HN 0.192 nan 8.250 nan 0.000 0.487 458 G N 1.178 110.056 108.800 0.130 0.000 2.562 458 G HA2 -0.331 3.619 3.960 -0.017 0.000 0.250 458 G HA3 -0.331 3.619 3.960 -0.017 0.000 0.250 458 G C 0.582 175.550 174.900 0.113 0.000 1.269 458 G CA 0.209 45.364 45.100 0.091 0.000 0.919 458 G HN 0.471 nan 8.290 nan 0.000 0.574 459 A N -0.253 122.609 122.820 0.070 0.000 2.238 459 A HA 0.269 4.579 4.320 -0.017 0.000 0.208 459 A C 2.102 179.718 177.584 0.053 0.000 1.177 459 A CA 1.978 54.050 52.037 0.058 0.000 0.804 459 A CB -0.286 18.729 19.000 0.026 0.000 0.823 459 A HN 0.736 nan 8.150 nan 0.000 0.482 460 K N -0.582 119.843 120.400 0.041 0.000 2.063 460 K HA -0.161 4.148 4.320 -0.017 0.000 0.208 460 K C 1.234 177.755 176.600 -0.132 0.000 1.048 460 K CA 1.697 57.935 56.287 -0.081 0.000 0.928 460 K CB -0.275 32.117 32.500 -0.181 0.000 0.713 460 K HN 0.481 nan 8.250 nan 0.000 0.442 461 F N 1.296 121.243 119.950 -0.005 0.000 2.367 461 F HA 0.036 4.554 4.527 -0.016 0.000 0.298 461 F C 0.958 176.756 175.800 -0.002 0.000 1.094 461 F CA 0.252 58.250 58.000 -0.003 0.000 1.409 461 F CB -0.053 38.945 39.000 -0.004 0.000 1.064 461 F HN -0.114 nan 8.300 nan 0.000 0.528 462 L N 0.603 121.925 121.223 0.164 0.000 2.426 462 L HA 0.162 4.492 4.340 -0.017 0.000 0.271 462 L C 0.935 177.836 176.870 0.051 0.000 1.169 462 L CA -0.614 54.282 54.840 0.092 0.000 0.836 462 L CB 0.541 42.641 42.059 0.069 0.000 1.112 462 L HN 0.055 nan 8.230 nan 0.000 0.465 463 S N 0.147 115.871 115.700 0.041 0.000 2.655 463 S HA 0.130 4.589 4.470 -0.017 0.000 0.265 463 S C 0.497 175.107 174.600 0.017 0.000 1.240 463 S CA -0.618 57.597 58.200 0.025 0.000 0.986 463 S CB 1.366 64.580 63.200 0.023 0.000 0.985 463 S HN 0.636 nan 8.310 nan 0.000 0.562 464 D N 0.968 121.375 120.400 0.012 0.000 2.097 464 D HA 0.041 4.671 4.640 -0.017 0.000 0.195 464 D C 2.133 178.436 176.300 0.004 0.000 0.989 464 D CA 1.897 55.901 54.000 0.008 0.000 0.827 464 D CB -0.586 40.218 40.800 0.007 0.000 0.966 464 D HN 0.698 nan 8.370 nan 0.000 0.456 465 A N 0.180 123.003 122.820 0.005 0.000 2.067 465 A HA -0.135 4.174 4.320 -0.017 0.000 0.219 465 A C 1.933 179.520 177.584 0.006 0.000 1.158 465 A CA 1.183 53.222 52.037 0.003 0.000 0.661 465 A CB -0.380 18.622 19.000 0.004 0.000 0.801 465 A HN 0.198 nan 8.150 nan 0.000 0.452 466 E N -0.450 119.757 120.200 0.012 0.000 2.112 466 E HA -0.049 4.291 4.350 -0.017 0.000 0.190 466 E C 1.686 178.294 176.600 0.015 0.000 0.979 466 E CA 0.914 57.323 56.400 0.016 0.000 0.814 466 E CB -0.152 29.563 29.700 0.024 0.000 0.762 466 E HN 0.705 nan 8.360 nan 0.000 0.460 467 I N 0.707 121.284 120.570 0.012 0.000 2.353 467 I HA -0.212 3.948 4.170 -0.017 0.000 0.248 467 I C 2.077 178.195 176.117 0.002 0.000 1.119 467 I CA 0.835 62.140 61.300 0.008 0.000 1.417 467 I CB -0.040 37.964 38.000 0.006 0.000 1.078 467 I HN 0.089 nan 8.210 nan 0.000 0.421 468 I N 0.213 120.781 120.570 -0.002 0.000 2.493 468 I HA -0.274 3.886 4.170 -0.017 0.000 0.254 468 I C 2.589 178.702 176.117 -0.006 0.000 1.160 468 I CA 1.145 62.441 61.300 -0.007 0.000 1.445 468 I CB -0.286 37.707 38.000 -0.011 0.000 1.086 468 I HN 0.311 nan 8.210 nan 0.000 0.433 469 Q N 0.478 120.277 119.800 -0.001 0.000 2.167 469 Q HA -0.189 4.140 4.340 -0.017 0.000 0.202 469 Q C 2.083 178.084 176.000 0.002 0.000 0.970 469 Q CA 1.245 57.047 55.803 -0.000 0.000 0.855 469 Q CB 0.193 28.935 28.738 0.006 0.000 0.911 469 Q HN 0.358 nan 8.270 nan 0.000 0.438 470 L N -0.707 120.523 121.223 0.012 0.000 2.217 470 L HA -0.100 4.229 4.340 -0.017 0.000 0.211 470 L C 2.078 178.952 176.870 0.007 0.000 1.107 470 L CA 0.887 55.743 54.840 0.026 0.000 0.783 470 L CB -0.548 41.533 42.059 0.037 0.000 0.919 470 L HN 0.071 nan 8.230 nan 0.000 0.442 471 V N -0.385 119.526 119.914 -0.005 0.000 2.379 471 V HA -0.229 3.880 4.120 -0.017 0.000 0.245 471 V C 1.979 178.060 176.094 -0.021 0.000 1.044 471 V CA 1.761 64.054 62.300 -0.012 0.000 1.036 471 V CB -0.682 31.133 31.823 -0.013 0.000 0.664 471 V HN 0.509 nan 8.190 nan 0.000 0.453 472 N N 0.679 119.364 118.700 -0.025 0.000 2.216 472 N HA -0.061 4.668 4.740 -0.017 0.000 0.183 472 N C 1.774 177.250 175.510 -0.056 0.000 1.017 472 N CA 1.105 54.136 53.050 -0.033 0.000 0.861 472 N CB -0.308 38.163 38.487 -0.027 0.000 0.986 472 N HN 0.460 nan 8.380 nan 0.000 0.428 473 A N 0.904 123.679 122.820 -0.075 0.000 2.119 473 A HA -0.046 4.264 4.320 -0.017 0.000 0.217 473 A C 0.727 178.181 177.584 -0.216 0.000 1.153 473 A CA 0.800 52.747 52.037 -0.151 0.000 0.692 473 A CB 0.074 18.975 19.000 -0.165 0.000 0.799 473 A HN 0.111 nan 8.150 nan 0.000 0.458 474 K N -1.832 118.498 120.400 -0.118 0.000 3.391 474 K HA -0.199 4.110 4.320 -0.017 0.000 0.307 474 K C 0.443 177.021 176.600 -0.038 0.000 1.304 474 K CA 1.135 57.378 56.287 -0.074 0.000 0.904 474 K CB -2.121 30.338 32.500 -0.069 0.000 1.293 474 K HN 0.719 nan 8.250 nan 0.000 0.470 475 H N -0.247 118.815 119.070 -0.014 0.000 2.428 475 H HA 0.175 4.721 4.556 -0.018 0.000 0.296 475 H C 0.974 176.283 175.328 -0.031 0.000 1.062 475 H CA 0.880 56.917 56.048 -0.018 0.000 1.350 475 H CB 0.296 30.049 29.762 -0.017 0.000 1.403 475 H HN 0.248 nan 8.280 nan 0.000 0.533 476 I N 1.704 122.323 120.570 0.081 0.000 2.433 476 I HA 0.225 4.384 4.170 -0.017 0.000 0.292 476 I C -2.021 174.074 176.117 -0.037 0.000 1.001 476 I CA -2.091 59.206 61.300 -0.006 0.000 1.119 476 I CB 2.451 40.439 38.000 -0.020 0.000 1.289 476 I HN -0.088 nan 8.210 nan 0.000 0.438 477 P HA 0.145 nan 4.420 nan 0.000 0.275 477 P C 0.281 177.537 177.300 -0.073 0.000 1.270 477 P CA -0.296 62.763 63.100 -0.068 0.000 0.791 477 P CB 0.647 32.277 31.700 -0.116 0.000 1.089 478 A N 0.053 122.887 122.820 0.025 0.000 1.929 478 A HA -0.159 4.150 4.320 -0.017 0.000 0.216 478 A C 1.884 179.499 177.584 0.051 0.000 1.176 478 A CA 1.462 53.524 52.037 0.042 0.000 0.628 478 A CB -1.781 17.266 19.000 0.078 0.000 0.816 478 A HN 0.740 nan 8.150 nan 0.000 0.444 479 Y N -1.444 118.859 120.300 0.006 0.000 2.578 479 Y HA 0.382 4.921 4.550 -0.018 0.000 0.297 479 Y C 1.141 177.048 175.900 0.012 0.000 1.176 479 Y CA 0.661 58.765 58.100 0.007 0.000 1.315 479 Y CB -0.202 38.262 38.460 0.007 0.000 1.031 479 Y HN 0.083 nan 8.280 nan 0.000 0.524 480 K N 1.264 121.439 120.400 -0.375 0.000 2.969 480 K HA 0.367 4.676 4.320 -0.017 0.000 0.222 480 K C -0.096 176.432 176.600 -0.119 0.000 1.172 480 K CA -0.093 56.015 56.287 -0.299 0.000 1.192 480 K CB -0.137 32.129 32.500 -0.391 0.000 1.111 480 K HN 0.482 nan 8.250 nan 0.000 0.457 481 L N -0.390 120.801 121.223 -0.053 0.000 2.959 481 L HA 0.211 4.540 4.340 -0.017 0.000 0.259 481 L C 1.517 178.395 176.870 0.013 0.000 1.185 481 L CA -0.017 54.812 54.840 -0.019 0.000 0.998 481 L CB 0.378 42.429 42.059 -0.013 0.000 1.337 481 L HN 0.281 nan 8.230 nan 0.000 0.555 482 E N 0.670 120.887 120.200 0.027 0.000 2.094 482 E HA -0.094 4.245 4.350 -0.017 0.000 0.193 482 E C 1.732 178.373 176.600 0.067 0.000 0.950 482 E CA 1.297 57.736 56.400 0.064 0.000 0.842 482 E CB 0.368 30.113 29.700 0.075 0.000 0.816 482 E HN 0.325 nan 8.360 nan 0.000 0.465 483 T N -1.042 113.538 114.554 0.044 0.000 3.129 483 T HA 0.094 4.434 4.350 -0.017 0.000 0.251 483 T C 1.380 176.089 174.700 0.015 0.000 1.117 483 T CA 0.020 62.142 62.100 0.037 0.000 1.034 483 T CB 0.295 69.184 68.868 0.035 0.000 0.968 483 T HN -0.012 nan 8.240 nan 0.000 0.526 484 L N 0.198 121.424 121.223 0.006 0.000 2.388 484 L HA 0.471 4.801 4.340 -0.017 0.000 0.209 484 L C 0.691 177.561 176.870 -0.000 0.000 1.061 484 L CA 0.310 55.148 54.840 -0.002 0.000 0.834 484 L CB -0.006 42.044 42.059 -0.014 0.000 1.029 484 L HN 0.270 nan 8.230 nan 0.000 0.473 485 I N 0.204 120.774 120.570 0.001 0.000 2.575 485 I HA 0.050 4.210 4.170 -0.017 0.000 0.285 485 I C 1.392 177.494 176.117 -0.025 0.000 1.085 485 I CA 0.170 61.467 61.300 -0.005 0.000 1.403 485 I CB 0.807 38.808 38.000 0.002 0.000 1.409 485 I HN 0.192 nan 8.210 nan 0.000 0.557 486 E N 2.555 122.731 120.200 -0.039 0.000 2.008 486 E HA -0.076 4.264 4.350 -0.017 0.000 0.191 486 E C 0.597 177.116 176.600 -0.134 0.000 0.986 486 E CA 0.986 57.345 56.400 -0.070 0.000 0.807 486 E CB -0.240 29.426 29.700 -0.056 0.000 0.766 486 E HN 0.809 nan 8.360 nan 0.000 0.450 487 T N -1.028 113.464 114.554 -0.104 0.000 2.913 487 T HA 0.161 4.501 4.350 -0.017 0.000 0.287 487 T C 0.589 175.237 174.700 -0.087 0.000 1.008 487 T CA -0.677 61.348 62.100 -0.124 0.000 1.067 487 T CB 1.003 69.851 68.868 -0.034 0.000 0.996 487 T HN 0.030 nan 8.240 nan 0.000 0.513 488 H N 0.428 119.530 119.070 0.053 0.000 2.372 488 H HA 0.077 4.622 4.556 -0.019 0.000 0.301 488 H C 2.076 177.388 175.328 -0.028 0.000 1.065 488 H CA 1.621 57.689 56.048 0.034 0.000 1.364 488 H CB -0.021 29.809 29.762 0.114 0.000 1.406 488 H HN 0.904 nan 8.280 nan 0.000 0.521 489 E N 1.082 121.391 120.200 0.182 0.000 2.110 489 E HA -0.159 4.180 4.350 -0.017 0.000 0.193 489 E C 2.325 178.994 176.600 0.115 0.000 0.988 489 E CA 0.517 57.010 56.400 0.154 0.000 0.804 489 E CB 0.188 30.041 29.700 0.256 0.000 0.745 489 E HN 0.224 nan 8.360 nan 0.000 0.458 490 R N -0.588 119.962 120.500 0.083 0.000 2.115 490 R HA -0.056 4.274 4.340 -0.017 0.000 0.226 490 R C 2.299 178.614 176.300 0.025 0.000 1.100 490 R CA 1.165 57.300 56.100 0.059 0.000 0.980 490 R CB -0.280 30.040 30.300 0.033 0.000 0.875 490 R HN 0.222 nan 8.270 nan 0.000 0.445 491 G N -0.410 108.400 108.800 0.016 0.000 2.422 491 G HA2 -0.176 3.774 3.960 -0.017 0.000 0.218 491 G HA3 -0.176 3.774 3.960 -0.017 0.000 0.218 491 G C 1.289 176.159 174.900 -0.050 0.000 1.140 491 G CA 0.674 45.772 45.100 -0.003 0.000 0.775 491 G HN 0.197 nan 8.290 nan 0.000 0.545 492 V N 0.582 120.441 119.914 -0.093 0.000 2.453 492 V HA -0.120 3.989 4.120 -0.017 0.000 0.247 492 V C 2.965 178.960 176.094 -0.165 0.000 1.048 492 V CA 2.032 64.236 62.300 -0.160 0.000 1.049 492 V CB -0.008 31.653 31.823 -0.270 0.000 0.672 492 V HN 0.472 nan 8.190 nan 0.000 0.457 493 S N -0.416 115.234 115.700 -0.083 0.000 2.402 493 S HA -0.073 4.386 4.470 -0.017 0.000 0.229 493 S C 1.867 176.400 174.600 -0.112 0.000 1.021 493 S CA 1.302 59.426 58.200 -0.127 0.000 0.974 493 S CB -0.273 62.970 63.200 0.071 0.000 0.800 493 S HN 0.531 nan 8.310 nan 0.000 0.484 494 I N 0.746 121.277 120.570 -0.065 0.000 2.353 494 I HA -0.020 4.139 4.170 -0.017 0.000 0.248 494 I C 2.715 178.792 176.117 -0.066 0.000 1.119 494 I CA 0.880 62.149 61.300 -0.051 0.000 1.417 494 I CB -0.252 37.732 38.000 -0.027 0.000 1.078 494 I HN 0.232 nan 8.210 nan 0.000 0.421 495 R N 1.019 121.472 120.500 -0.079 0.000 2.115 495 R HA -0.107 4.222 4.340 -0.017 0.000 0.230 495 R C 2.387 178.628 176.300 -0.097 0.000 1.111 495 R CA 1.256 57.311 56.100 -0.075 0.000 0.976 495 R CB -0.002 30.255 30.300 -0.072 0.000 0.870 495 R HN 0.242 nan 8.270 nan 0.000 0.445 496 R N -0.322 120.088 120.500 -0.151 0.000 2.090 496 R HA -0.072 4.258 4.340 -0.017 0.000 0.228 496 R C 2.357 178.577 176.300 -0.132 0.000 1.110 496 R CA 1.489 57.482 56.100 -0.178 0.000 0.973 496 R CB -0.042 30.067 30.300 -0.319 0.000 0.869 496 R HN 0.352 nan 8.270 nan 0.000 0.440 497 Q N 0.299 120.032 119.800 -0.113 0.000 2.123 497 Q HA -0.051 4.279 4.340 -0.017 0.000 0.199 497 Q C 2.130 178.096 176.000 -0.056 0.000 0.966 497 Q CA 0.996 56.753 55.803 -0.078 0.000 0.845 497 Q CB 0.053 28.755 28.738 -0.061 0.000 0.907 497 Q HN 0.311 nan 8.270 nan 0.000 0.439 498 L N 0.226 121.418 121.223 -0.051 0.000 2.083 498 L HA -0.197 4.132 4.340 -0.017 0.000 0.209 498 L C 2.275 179.123 176.870 -0.037 0.000 1.083 498 L CA 0.549 55.367 54.840 -0.037 0.000 0.752 498 L CB -0.318 41.722 42.059 -0.031 0.000 0.899 498 L HN 0.257 nan 8.230 nan 0.000 0.433 499 L N -1.158 120.037 121.223 -0.048 0.000 2.156 499 L HA -0.085 4.245 4.340 -0.017 0.000 0.208 499 L C 2.484 179.329 176.870 -0.042 0.000 1.095 499 L CA 1.530 56.344 54.840 -0.044 0.000 0.770 499 L CB -0.342 41.684 42.059 -0.053 0.000 0.914 499 L HN 0.035 nan 8.230 nan 0.000 0.439 500 S N 0.106 115.776 115.700 -0.050 0.000 2.402 500 S HA -0.175 4.284 4.470 -0.017 0.000 0.229 500 S C 1.675 176.255 174.600 -0.033 0.000 1.021 500 S CA 1.516 59.689 58.200 -0.045 0.000 0.974 500 S CB -0.276 62.892 63.200 -0.055 0.000 0.800 500 S HN 0.672 nan 8.310 nan 0.000 0.484 501 K N 1.057 121.439 120.400 -0.030 0.000 2.459 501 K HA 0.133 4.443 4.320 -0.017 0.000 0.193 501 K C 1.391 177.980 176.600 -0.019 0.000 1.030 501 K CA 0.711 56.984 56.287 -0.023 0.000 1.026 501 K CB 0.017 32.504 32.500 -0.021 0.000 0.809 501 K HN 0.137 nan 8.250 nan 0.000 0.504 502 K N 0.680 121.068 120.400 -0.020 0.000 2.284 502 K HA 0.188 4.497 4.320 -0.017 0.000 0.198 502 K C 0.252 176.843 176.600 -0.014 0.000 1.048 502 K CA -0.003 56.275 56.287 -0.016 0.000 0.987 502 K CB 0.177 32.668 32.500 -0.015 0.000 0.800 502 K HN 0.073 nan 8.250 nan 0.000 0.486 503 L N 1.556 122.769 121.223 -0.017 0.000 2.395 503 L HA 0.048 4.377 4.340 -0.017 0.000 0.269 503 L C 1.706 178.570 176.870 -0.011 0.000 1.133 503 L CA -0.345 54.486 54.840 -0.014 0.000 0.812 503 L CB 1.327 43.376 42.059 -0.017 0.000 1.125 503 L HN 0.127 nan 8.230 nan 0.000 0.452 504 S N 0.134 115.830 115.700 -0.008 0.000 2.442 504 S HA -0.063 4.396 4.470 -0.017 0.000 0.236 504 S C 0.690 175.287 174.600 -0.005 0.000 1.007 504 S CA 0.721 58.918 58.200 -0.006 0.000 0.965 504 S CB -0.020 63.177 63.200 -0.004 0.000 0.773 504 S HN 0.627 nan 8.310 nan 0.000 0.504 505 E N 1.710 121.907 120.200 -0.005 0.000 2.155 505 E HA 0.359 4.698 4.350 -0.017 0.000 0.264 505 E C -2.136 174.459 176.600 -0.009 0.000 0.886 505 E CA -2.454 53.944 56.400 -0.003 0.000 0.752 505 E CB 1.996 31.698 29.700 0.003 0.000 1.133 505 E HN 0.114 nan 8.360 nan 0.000 0.414 506 P HA -0.115 nan 4.420 nan 0.000 0.215 506 P C 0.920 178.204 177.300 -0.026 0.000 1.157 506 P CA 1.016 64.105 63.100 -0.019 0.000 0.863 506 P CB 0.243 31.933 31.700 -0.017 0.000 0.787 507 S N -1.181 114.507 115.700 -0.020 0.000 2.685 507 S HA 0.101 4.560 4.470 -0.017 0.000 0.240 507 S C 1.513 176.103 174.600 -0.018 0.000 0.967 507 S CA 0.181 58.363 58.200 -0.031 0.000 1.009 507 S CB -1.284 61.900 63.200 -0.027 0.000 0.776 507 S HN 0.159 nan 8.310 nan 0.000 0.467 508 S N 1.990 117.684 115.700 -0.011 0.000 2.383 508 S HA 0.053 4.513 4.470 -0.017 0.000 0.227 508 S C 1.574 176.173 174.600 -0.002 0.000 1.026 508 S CA 0.456 58.660 58.200 0.007 0.000 0.981 508 S CB -0.845 62.355 63.200 0.000 0.000 0.818 508 S HN 0.601 nan 8.310 nan 0.000 0.472 509 L N 1.221 122.422 121.223 -0.037 0.000 2.610 509 L HA 0.103 4.433 4.340 -0.017 0.000 0.232 509 L C 2.803 179.628 176.870 -0.075 0.000 1.149 509 L CA 0.434 55.240 54.840 -0.057 0.000 0.872 509 L CB -0.645 41.359 42.059 -0.093 0.000 0.992 509 L HN 0.452 nan 8.230 nan 0.000 0.447 510 Q N 0.681 120.413 119.800 -0.113 0.000 2.077 510 Q HA -0.228 4.101 4.340 -0.017 0.000 0.206 510 Q C 1.304 177.106 176.000 -0.329 0.000 0.989 510 Q CA 2.046 57.691 55.803 -0.264 0.000 0.853 510 Q CB -0.058 28.428 28.738 -0.420 0.000 0.907 510 Q HN 0.561 nan 8.270 nan 0.000 0.418 511 Y N -0.459 119.836 120.300 -0.008 0.000 2.493 511 Y HA 0.169 4.708 4.550 -0.019 0.000 0.275 511 Y C -0.203 175.672 175.900 -0.042 0.000 1.183 511 Y CA -0.710 57.381 58.100 -0.016 0.000 1.258 511 Y CB 0.671 39.123 38.460 -0.014 0.000 1.108 511 Y HN 0.122 nan 8.280 nan 0.000 0.521 512 L N 4.581 125.828 121.223 0.040 0.000 2.295 512 L HA 0.401 4.731 4.340 -0.017 0.000 0.288 512 L C -2.434 174.392 176.870 -0.074 0.000 1.079 512 L CA -2.393 52.424 54.840 -0.040 0.000 0.830 512 L CB 0.155 42.187 42.059 -0.046 0.000 1.200 512 L HN -0.158 nan 8.230 nan 0.000 0.438 513 P HA 0.136 nan 4.420 nan 0.000 0.275 513 P C -0.968 176.149 177.300 -0.305 0.000 1.228 513 P CA 0.169 63.097 63.100 -0.286 0.000 0.786 513 P CB 0.715 32.110 31.700 -0.508 0.000 0.927 514 Y N -0.682 119.553 120.300 -0.108 0.000 2.449 514 Y HA 0.419 4.958 4.550 -0.017 0.000 0.278 514 Y C 0.750 176.915 175.900 0.442 0.000 1.066 514 Y CA -0.697 57.529 58.100 0.209 0.000 1.166 514 Y CB 0.033 38.580 38.460 0.145 0.000 1.346 514 Y HN 0.005 nan 8.280 nan 0.000 0.562 515 R N 2.335 122.621 120.500 -0.357 0.000 2.615 515 R HA 0.125 4.455 4.340 -0.017 0.000 0.270 515 R C -0.417 175.929 176.300 0.076 0.000 1.081 515 R CA 0.590 56.542 56.100 -0.245 0.000 1.154 515 R CB 0.075 30.133 30.300 -0.402 0.000 1.063 515 R HN 0.325 nan 8.270 nan 0.000 0.519 516 D N -0.494 119.945 120.400 0.065 0.000 2.945 516 D HA -0.261 4.368 4.640 -0.017 0.000 0.225 516 D C -0.986 175.341 176.300 0.044 0.000 1.158 516 D CA 1.238 55.269 54.000 0.052 0.000 0.805 516 D CB -1.531 39.288 40.800 0.033 0.000 1.098 516 D HN 0.402 nan 8.370 nan 0.000 0.426 517 Y N 0.864 121.102 120.300 -0.104 0.000 2.377 517 Y HA 0.430 4.974 4.550 -0.009 0.000 0.339 517 Y C 0.161 175.812 175.900 -0.416 0.000 1.011 517 Y CA -1.441 56.435 58.100 -0.374 0.000 1.093 517 Y CB 1.118 39.209 38.460 -0.616 0.000 1.201 517 Y HN -0.211 nan 8.280 nan 0.000 0.455 518 N N 4.706 122.784 118.700 -1.036 0.000 2.466 518 N HA 0.008 4.737 4.740 -0.017 0.000 0.263 518 N C -0.510 174.640 175.510 -0.600 0.000 1.178 518 N CA 0.478 53.148 53.050 -0.633 0.000 0.983 518 N CB -0.321 37.858 38.487 -0.513 0.000 1.331 518 N HN 0.702 nan 8.380 nan 0.000 0.500 519 Y N 0.417 120.694 120.300 -0.038 0.000 2.529 519 Y HA -0.060 4.484 4.550 -0.010 0.000 0.290 519 Y C 2.337 178.204 175.900 -0.054 0.000 1.177 519 Y CA 0.315 58.454 58.100 0.064 0.000 1.305 519 Y CB 0.154 38.709 38.460 0.159 0.000 1.047 519 Y HN 0.560 nan 8.280 nan 0.000 0.522 520 S N -0.053 115.729 115.700 0.137 0.000 2.382 520 S HA -0.176 4.283 4.470 -0.017 0.000 0.228 520 S C 1.644 176.261 174.600 0.028 0.000 1.027 520 S CA 1.120 59.406 58.200 0.143 0.000 0.991 520 S CB -0.697 62.594 63.200 0.152 0.000 0.823 520 S HN 0.529 nan 8.310 nan 0.000 0.469 521 L N 0.751 121.966 121.223 -0.014 0.000 2.492 521 L HA 0.178 4.508 4.340 -0.017 0.000 0.223 521 L C 2.175 179.047 176.870 0.004 0.000 1.132 521 L CA 0.126 54.956 54.840 -0.017 0.000 0.850 521 L CB -0.121 41.909 42.059 -0.048 0.000 0.966 521 L HN 0.235 nan 8.230 nan 0.000 0.454 522 V N -1.295 118.637 119.914 0.031 0.000 2.575 522 V HA 0.010 4.120 4.120 -0.017 0.000 0.242 522 V C 1.078 177.197 176.094 0.040 0.000 1.045 522 V CA 0.488 62.839 62.300 0.085 0.000 1.065 522 V CB -0.058 31.902 31.823 0.228 0.000 0.717 522 V HN 0.212 nan 8.190 nan 0.000 0.467 523 M N 0.915 120.490 119.600 -0.042 0.000 2.217 523 M HA 0.462 4.931 4.480 -0.017 0.000 0.352 523 M C 1.088 177.356 176.300 -0.054 0.000 1.376 523 M CA 0.859 56.093 55.300 -0.111 0.000 1.107 523 M CB -0.014 32.342 32.600 -0.406 0.000 1.723 523 M HN 0.354 nan 8.290 nan 0.000 0.461 524 G N 2.656 111.449 108.800 -0.011 0.000 2.198 524 G HA2 -0.031 3.918 3.960 -0.017 0.000 0.257 524 G HA3 -0.031 3.918 3.960 -0.017 0.000 0.257 524 G C 0.329 175.238 174.900 0.015 0.000 1.042 524 G CA 0.503 45.610 45.100 0.012 0.000 0.791 524 G HN 1.199 nan 8.290 nan 0.000 0.502 525 A N -2.895 119.935 122.820 0.016 0.000 1.461 525 A HA 0.415 4.724 4.320 -0.017 0.000 0.209 525 A C 1.705 179.303 177.584 0.024 0.000 1.769 525 A CA 1.528 53.576 52.037 0.018 0.000 1.456 525 A CB -0.333 18.677 19.000 0.016 0.000 1.363 525 A HN 0.945 nan 8.150 nan 0.000 0.395 526 C N -0.706 118.613 119.300 0.033 0.000 2.964 526 C HA 0.611 5.061 4.460 -0.017 0.000 0.358 526 C C 0.674 175.692 174.990 0.048 0.000 1.289 526 C CA 0.107 59.150 59.018 0.041 0.000 1.856 526 C CB -0.351 27.421 27.740 0.053 0.000 2.488 526 C HN 0.697 nan 8.230 nan 0.000 0.604 527 C N 0.862 120.193 119.300 0.052 0.000 3.239 527 C HA 0.620 5.069 4.460 -0.017 0.000 0.329 527 C C -1.838 173.178 174.990 0.044 0.000 1.252 527 C CA -0.283 58.767 59.018 0.054 0.000 1.323 527 C CB 1.150 28.937 27.740 0.078 0.000 1.663 527 C HN 0.514 nan 8.230 nan 0.000 0.487 528 E N 1.119 121.340 120.200 0.036 0.000 2.320 528 E HA 0.512 4.851 4.350 -0.017 0.000 0.264 528 E C -0.236 176.379 176.600 0.025 0.000 0.923 528 E CA -0.491 55.926 56.400 0.028 0.000 0.796 528 E CB 0.769 30.484 29.700 0.025 0.000 1.262 528 E HN 0.699 nan 8.360 nan 0.000 0.428 529 N N -0.851 117.861 118.700 0.019 0.000 2.725 529 N HA -0.168 4.562 4.740 -0.017 0.000 0.251 529 N C -0.996 174.514 175.510 -0.001 0.000 1.031 529 N CA 0.012 53.068 53.050 0.010 0.000 0.720 529 N CB -1.162 37.332 38.487 0.013 0.000 0.930 529 N HN 0.068 nan 8.380 nan 0.000 0.543 530 V N 1.308 121.219 119.914 -0.005 0.000 2.521 530 V HA 0.114 4.223 4.120 -0.017 0.000 0.286 530 V C 1.477 177.544 176.094 -0.045 0.000 1.034 530 V CA 0.396 62.698 62.300 0.003 0.000 1.045 530 V CB 0.742 32.586 31.823 0.035 0.000 0.974 530 V HN 0.407 nan 8.190 nan 0.000 0.480 531 I N 1.655 122.212 120.570 -0.021 0.000 4.050 531 I HA 0.789 4.949 4.170 -0.017 0.000 0.327 531 I C 0.650 176.751 176.117 -0.026 0.000 1.473 531 I CA 0.273 61.532 61.300 -0.068 0.000 1.124 531 I CB 0.394 38.349 38.000 -0.074 0.000 1.129 531 I HN 0.731 nan 8.210 nan 0.000 0.428 532 G N 1.371 110.232 108.800 0.103 0.000 2.334 532 G HA2 0.175 4.125 3.960 -0.017 0.000 0.249 532 G HA3 0.175 4.125 3.960 -0.017 0.000 0.249 532 G C -1.765 173.247 174.900 0.186 0.000 1.327 532 G CA -0.261 44.956 45.100 0.195 0.000 0.979 532 G HN 0.458 nan 8.290 nan 0.000 0.471 533 Y N -2.545 117.745 120.300 -0.016 0.000 2.615 533 Y HA 0.873 5.418 4.550 -0.007 0.000 0.341 533 Y C -0.576 175.282 175.900 -0.071 0.000 1.089 533 Y CA -1.853 56.160 58.100 -0.145 0.000 1.049 533 Y CB 1.972 40.158 38.460 -0.456 0.000 1.296 533 Y HN 0.766 nan 8.280 nan 0.000 0.470 534 M N 4.752 124.420 119.600 0.114 0.000 2.044 534 M HA 0.525 4.995 4.480 -0.017 0.000 0.333 534 M C -2.946 173.437 176.300 0.138 0.000 1.004 534 M CA -3.167 52.171 55.300 0.064 0.000 0.954 534 M CB 0.836 33.460 32.600 0.040 0.000 1.468 534 M HN 0.503 nan 8.290 nan 0.000 0.414 535 P HA 0.263 nan 4.420 nan 0.000 0.276 535 P C -1.140 176.208 177.300 0.081 0.000 1.253 535 P CA -0.113 63.079 63.100 0.153 0.000 0.766 535 P CB 0.266 32.066 31.700 0.168 0.000 0.845 536 I N 5.366 125.977 120.570 0.068 0.000 2.362 536 I HA 0.292 4.452 4.170 -0.017 0.000 0.289 536 I C -2.072 174.069 176.117 0.040 0.000 0.994 536 I CA -3.086 58.241 61.300 0.045 0.000 1.158 536 I CB 0.703 38.727 38.000 0.040 0.000 1.315 536 I HN 0.141 nan 8.210 nan 0.000 0.451 537 P HA 0.088 nan 4.420 nan 0.000 0.265 537 P C -0.570 176.745 177.300 0.025 0.000 1.187 537 P CA 0.044 63.161 63.100 0.027 0.000 0.766 537 P CB 0.597 32.309 31.700 0.020 0.000 0.820 538 V N 3.054 122.983 119.914 0.024 0.000 2.444 538 V HA 0.648 4.758 4.120 -0.017 0.000 0.294 538 V C 0.730 176.836 176.094 0.019 0.000 1.022 538 V CA -0.305 62.008 62.300 0.022 0.000 0.850 538 V CB 1.578 33.414 31.823 0.023 0.000 0.992 538 V HN 0.776 nan 8.190 nan 0.000 0.426 539 G N 2.410 111.220 108.800 0.017 0.000 2.667 539 G HA2 0.689 4.638 3.960 -0.017 0.000 0.310 539 G HA3 0.689 4.638 3.960 -0.017 0.000 0.310 539 G C -1.361 173.550 174.900 0.019 0.000 1.259 539 G CA -0.765 44.345 45.100 0.016 0.000 1.019 539 G HN 0.680 nan 8.290 nan 0.000 0.496 540 V N -0.314 119.611 119.914 0.019 0.000 2.577 540 V HA 0.754 4.863 4.120 -0.017 0.000 0.303 540 V C -0.350 175.759 176.094 0.025 0.000 1.042 540 V CA -0.433 61.881 62.300 0.024 0.000 0.872 540 V CB 1.225 33.063 31.823 0.026 0.000 0.998 540 V HN 1.299 nan 8.190 nan 0.000 0.423 541 A N 4.682 127.518 122.820 0.028 0.000 2.318 541 A HA 1.052 5.362 4.320 -0.017 0.000 0.324 541 A C 0.231 177.841 177.584 0.042 0.000 1.170 541 A CA 0.217 52.272 52.037 0.030 0.000 0.810 541 A CB 1.381 20.395 19.000 0.024 0.000 1.198 541 A HN 2.172 nan 8.150 nan 0.000 0.484 542 G N 1.427 110.251 108.800 0.041 0.000 2.337 542 G HA2 0.485 4.435 3.960 -0.017 0.000 0.298 542 G HA3 0.485 4.435 3.960 -0.017 0.000 0.298 542 G C -3.451 171.471 174.900 0.036 0.000 1.335 542 G CA -0.553 44.577 45.100 0.051 0.000 0.875 542 G HN 0.668 nan 8.290 nan 0.000 0.579 543 P HA 0.437 nan 4.420 nan 0.000 0.276 543 P C -0.649 176.690 177.300 0.066 0.000 1.230 543 P CA -0.349 62.778 63.100 0.045 0.000 0.776 543 P CB 1.648 33.358 31.700 0.017 0.000 0.888 544 L N 4.882 126.174 121.223 0.115 0.000 2.255 544 L HA 0.264 4.594 4.340 -0.017 0.000 0.289 544 L C -0.583 176.390 176.870 0.171 0.000 1.046 544 L CA -0.446 54.475 54.840 0.136 0.000 0.816 544 L CB -0.127 42.026 42.059 0.157 0.000 1.197 544 L HN 0.362 nan 8.230 nan 0.000 0.427 545 C N 6.412 125.776 119.300 0.106 0.000 2.383 545 C HA 0.492 4.941 4.460 -0.017 0.000 0.350 545 C C 0.020 175.084 174.990 0.123 0.000 1.173 545 C CA -0.628 58.443 59.018 0.089 0.000 1.645 545 C CB -1.142 26.626 27.740 0.046 0.000 2.221 545 C HN 0.679 nan 8.230 nan 0.000 0.528 546 L N 4.403 125.748 121.223 0.204 0.000 2.406 546 L HA 0.452 4.782 4.340 -0.017 0.000 0.272 546 L C -0.210 176.787 176.870 0.212 0.000 0.980 546 L CA 0.554 55.520 54.840 0.209 0.000 0.831 546 L CB 0.811 43.016 42.059 0.244 0.000 1.253 546 L HN 0.661 nan 8.230 nan 0.000 0.406 547 D N 4.469 124.943 120.400 0.123 0.000 2.697 547 D HA -0.230 4.400 4.640 -0.017 0.000 0.238 547 D C 0.143 176.488 176.300 0.076 0.000 1.152 547 D CA 1.231 55.289 54.000 0.096 0.000 0.666 547 D CB -0.430 40.435 40.800 0.108 0.000 1.037 547 D HN 0.962 nan 8.370 nan 0.000 0.423 548 E N -2.504 117.727 120.200 0.051 0.000 2.971 548 E HA -0.278 4.061 4.350 -0.017 0.000 0.278 548 E C 0.113 176.701 176.600 -0.020 0.000 1.009 548 E CA 1.156 57.566 56.400 0.017 0.000 0.862 548 E CB -0.867 28.841 29.700 0.014 0.000 1.436 548 E HN 0.540 nan 8.360 nan 0.000 0.434 549 K N 0.241 120.622 120.400 -0.033 0.000 2.352 549 K HA 0.533 4.843 4.320 -0.017 0.000 0.240 549 K C -0.400 176.035 176.600 -0.274 0.000 1.017 549 K CA -0.736 55.428 56.287 -0.205 0.000 0.851 549 K CB 1.679 33.980 32.500 -0.330 0.000 1.261 549 K HN -0.034 nan 8.250 nan 0.000 0.451 550 E N 1.341 121.262 120.200 -0.464 0.000 2.199 550 E HA 0.347 4.686 4.350 -0.017 0.000 0.265 550 E C -1.334 174.961 176.600 -0.509 0.000 0.882 550 E CA -0.517 55.693 56.400 -0.316 0.000 0.759 550 E CB 1.372 30.975 29.700 -0.162 0.000 1.148 550 E HN 0.266 nan 8.360 nan 0.000 0.412 551 F N 1.331 121.284 119.950 0.005 0.000 2.520 551 F HA 0.246 4.759 4.527 -0.024 0.000 0.322 551 F C 0.357 176.161 175.800 0.005 0.000 1.103 551 F CA -1.012 56.992 58.000 0.005 0.000 0.926 551 F CB 1.765 40.768 39.000 0.006 0.000 1.154 551 F HN 0.110 nan 8.300 nan 0.000 0.453 552 Q N 3.348 123.255 119.800 0.179 0.000 2.465 552 Q HA 0.315 4.645 4.340 -0.017 0.000 0.237 552 Q C -0.720 175.345 176.000 0.108 0.000 1.051 552 Q CA -0.447 55.421 55.803 0.108 0.000 0.874 552 Q CB 1.704 30.479 28.738 0.062 0.000 1.207 552 Q HN 0.388 nan 8.270 nan 0.000 0.508 553 V N 5.713 125.683 119.914 0.093 0.000 2.427 553 V HA 0.207 4.317 4.120 -0.017 0.000 0.268 553 V C -1.845 174.273 176.094 0.041 0.000 1.046 553 V CA -1.350 60.987 62.300 0.061 0.000 0.970 553 V CB 0.695 32.541 31.823 0.038 0.000 1.001 553 V HN 0.504 nan 8.190 nan 0.000 0.476 554 P HA 0.413 nan 4.420 nan 0.000 0.279 554 P C -0.905 176.410 177.300 0.025 0.000 1.239 554 P CA -0.443 62.674 63.100 0.029 0.000 0.789 554 P CB 0.986 32.702 31.700 0.028 0.000 0.933 555 M N 1.906 121.518 119.600 0.021 0.000 2.149 555 M HA 0.440 4.910 4.480 -0.017 0.000 0.273 555 M C -0.677 175.633 176.300 0.017 0.000 0.972 555 M CA -0.628 54.682 55.300 0.016 0.000 0.984 555 M CB 2.492 35.094 32.600 0.004 0.000 1.699 555 M HN 0.279 nan 8.290 nan 0.000 0.462 556 A N 2.546 125.379 122.820 0.022 0.000 2.279 556 A HA 0.766 5.076 4.320 -0.017 0.000 0.306 556 A C -0.182 177.412 177.584 0.016 0.000 1.300 556 A CA -0.196 51.855 52.037 0.023 0.000 0.925 556 A CB 0.591 19.610 19.000 0.032 0.000 1.152 556 A HN 0.745 nan 8.150 nan 0.000 0.544 557 T N 0.233 114.794 114.554 0.012 0.000 2.802 557 T HA 0.523 4.863 4.350 -0.017 0.000 0.311 557 T C 0.524 175.229 174.700 0.008 0.000 1.405 557 T CA 0.357 62.461 62.100 0.006 0.000 1.016 557 T CB 1.348 70.214 68.868 -0.005 0.000 1.352 557 T HN 0.939 nan 8.240 nan 0.000 0.498 558 T N -0.765 113.793 114.554 0.006 0.000 3.084 558 T HA 0.371 4.710 4.350 -0.017 0.000 0.270 558 T C 0.292 174.995 174.700 0.004 0.000 1.008 558 T CA -0.287 61.817 62.100 0.006 0.000 0.900 558 T CB -0.001 68.870 68.868 0.006 0.000 1.084 558 T HN 0.568 nan 8.240 nan 0.000 0.538 559 E N 1.553 121.755 120.200 0.003 0.000 2.152 559 E HA 0.503 4.843 4.350 -0.017 0.000 0.285 559 E C 0.587 177.192 176.600 0.009 0.000 1.043 559 E CA -0.707 55.697 56.400 0.006 0.000 0.839 559 E CB 0.410 30.114 29.700 0.006 0.000 1.069 559 E HN 0.468 nan 8.360 nan 0.000 0.399 560 G N 2.613 111.419 108.800 0.010 0.000 2.491 560 G HA2 0.079 4.029 3.960 -0.017 0.000 0.238 560 G HA3 0.079 4.029 3.960 -0.017 0.000 0.238 560 G C 0.544 175.455 174.900 0.018 0.000 1.277 560 G CA -0.019 45.088 45.100 0.012 0.000 0.851 560 G HN 0.959 nan 8.290 nan 0.000 0.573 561 C N 0.677 119.988 119.300 0.019 0.000 5.082 561 C HA -0.192 4.257 4.460 -0.017 0.000 0.267 561 C C 2.327 177.337 174.990 0.034 0.000 1.720 561 C CA 0.619 59.652 59.018 0.025 0.000 1.665 561 C CB -2.126 25.631 27.740 0.028 0.000 2.220 561 C HN 0.845 nan 8.230 nan 0.000 0.596 562 L N 1.389 122.629 121.223 0.029 0.000 2.027 562 L HA -0.016 4.314 4.340 -0.017 0.000 0.206 562 L C 2.280 179.159 176.870 0.016 0.000 1.074 562 L CA 2.544 57.400 54.840 0.026 0.000 0.745 562 L CB -0.537 41.522 42.059 -0.001 0.000 0.898 562 L HN 0.318 nan 8.230 nan 0.000 0.433 563 V N 0.183 120.104 119.914 0.011 0.000 2.307 563 V HA -0.246 3.864 4.120 -0.017 0.000 0.245 563 V C 2.816 178.921 176.094 0.018 0.000 1.045 563 V CA 1.583 63.890 62.300 0.010 0.000 1.024 563 V CB -1.407 30.422 31.823 0.010 0.000 0.651 563 V HN 0.597 nan 8.190 nan 0.000 0.449 564 A N -0.774 122.059 122.820 0.021 0.000 1.933 564 A HA -0.229 4.081 4.320 -0.017 0.000 0.218 564 A C 2.548 180.150 177.584 0.030 0.000 1.175 564 A CA 2.209 54.260 52.037 0.023 0.000 0.628 564 A CB -0.696 18.315 19.000 0.019 0.000 0.814 564 A HN 0.472 nan 8.150 nan 0.000 0.444 565 S N -1.001 114.724 115.700 0.041 0.000 2.368 565 S HA -0.122 4.338 4.470 -0.017 0.000 0.224 565 S C 2.056 176.691 174.600 0.058 0.000 1.029 565 S CA 2.064 60.299 58.200 0.058 0.000 0.988 565 S CB -0.526 62.729 63.200 0.091 0.000 0.838 565 S HN 0.623 nan 8.310 nan 0.000 0.462 566 T N 1.756 116.338 114.554 0.047 0.000 2.821 566 T HA -0.057 4.283 4.350 -0.017 0.000 0.267 566 T C 1.713 176.432 174.700 0.031 0.000 1.046 566 T CA 1.486 63.607 62.100 0.035 0.000 1.139 566 T CB -0.611 68.261 68.868 0.007 0.000 0.871 566 T HN 0.498 nan 8.240 nan 0.000 0.454 567 N N 1.075 119.792 118.700 0.029 0.000 2.166 567 N HA -0.074 4.656 4.740 -0.017 0.000 0.186 567 N C 1.957 177.484 175.510 0.028 0.000 1.019 567 N CA 0.912 53.978 53.050 0.027 0.000 0.856 567 N CB -0.124 38.377 38.487 0.023 0.000 0.993 567 N HN 0.210 nan 8.380 nan 0.000 0.426 568 R N -0.285 120.233 120.500 0.030 0.000 2.092 568 R HA -0.040 4.290 4.340 -0.017 0.000 0.231 568 R C 1.962 178.281 176.300 0.031 0.000 1.119 568 R CA 1.463 57.581 56.100 0.029 0.000 0.970 568 R CB -0.685 29.634 30.300 0.031 0.000 0.864 568 R HN 0.341 nan 8.270 nan 0.000 0.440 569 G N 0.279 109.101 108.800 0.036 0.000 2.408 569 G HA2 -0.246 3.703 3.960 -0.017 0.000 0.217 569 G HA3 -0.246 3.703 3.960 -0.017 0.000 0.217 569 G C 1.600 176.517 174.900 0.030 0.000 1.150 569 G CA 0.830 45.951 45.100 0.034 0.000 0.776 569 G HN 0.400 nan 8.290 nan 0.000 0.542 570 C N -0.001 119.318 119.300 0.032 0.000 2.425 570 C HA 0.059 4.509 4.460 -0.017 0.000 0.277 570 C C 2.830 177.838 174.990 0.031 0.000 1.280 570 C CA 0.922 59.961 59.018 0.034 0.000 1.744 570 C CB -0.591 27.172 27.740 0.039 0.000 1.989 570 C HN 0.483 nan 8.230 nan 0.000 0.491 571 R N 1.899 122.415 120.500 0.027 0.000 2.092 571 R HA 0.011 4.341 4.340 -0.017 0.000 0.231 571 R C 2.089 178.402 176.300 0.021 0.000 1.119 571 R CA 2.037 58.150 56.100 0.023 0.000 0.970 571 R CB -0.832 29.480 30.300 0.020 0.000 0.864 571 R HN 0.413 nan 8.270 nan 0.000 0.440 572 A N 0.465 123.299 122.820 0.022 0.000 1.898 572 A HA -0.058 4.252 4.320 -0.017 0.000 0.216 572 A C 2.318 179.914 177.584 0.020 0.000 1.181 572 A CA 1.567 53.616 52.037 0.020 0.000 0.620 572 A CB -0.570 18.442 19.000 0.020 0.000 0.819 572 A HN 0.356 nan 8.150 nan 0.000 0.442 573 I N -0.289 120.294 120.570 0.021 0.000 2.286 573 I HA -0.200 3.959 4.170 -0.017 0.000 0.248 573 I C 2.631 178.763 176.117 0.025 0.000 1.115 573 I CA 1.129 62.442 61.300 0.021 0.000 1.392 573 I CB -0.471 37.543 38.000 0.023 0.000 1.065 573 I HN 0.407 nan 8.210 nan 0.000 0.418 574 G N 0.751 109.567 108.800 0.026 0.000 2.408 574 G HA2 -0.133 3.816 3.960 -0.017 0.000 0.217 574 G HA3 -0.133 3.816 3.960 -0.017 0.000 0.217 574 G C 1.630 176.542 174.900 0.020 0.000 1.150 574 G CA 0.283 45.398 45.100 0.024 0.000 0.776 574 G HN 0.288 nan 8.290 nan 0.000 0.542 575 L N 0.762 121.997 121.223 0.019 0.000 2.478 575 L HA 0.167 4.497 4.340 -0.017 0.000 0.223 575 L C 2.496 179.377 176.870 0.019 0.000 1.140 575 L CA 0.461 55.311 54.840 0.017 0.000 0.842 575 L CB 0.114 42.183 42.059 0.016 0.000 0.953 575 L HN 0.288 nan 8.230 nan 0.000 0.452 576 G N -1.308 107.505 108.800 0.021 0.000 3.371 576 G HA2 0.348 4.297 3.960 -0.017 0.000 0.248 576 G HA3 0.348 4.297 3.960 -0.017 0.000 0.248 576 G C 1.186 176.102 174.900 0.027 0.000 1.161 576 G CA 0.428 45.543 45.100 0.025 0.000 0.796 576 G HN 0.405 nan 8.290 nan 0.000 0.539 577 G N -1.410 107.405 108.800 0.025 0.000 2.175 577 G HA2 0.277 4.226 3.960 -0.017 0.000 0.244 577 G HA3 0.277 4.226 3.960 -0.017 0.000 0.244 577 G C 0.944 175.862 174.900 0.029 0.000 0.982 577 G CA 0.540 45.655 45.100 0.025 0.000 0.641 577 G HN 2.168 nan 8.290 nan 0.000 0.527 578 G N -1.216 107.602 108.800 0.031 0.000 2.661 578 G HA2 0.505 4.455 3.960 -0.017 0.000 0.685 578 G HA3 0.505 4.455 3.960 -0.017 0.000 0.685 578 G C -0.001 174.922 174.900 0.038 0.000 1.298 578 G CA 0.798 45.920 45.100 0.037 0.000 0.855 578 G HN 2.210 nan 8.290 nan 0.000 0.560 579 A N -0.394 122.452 122.820 0.043 0.000 2.311 579 A HA 0.974 5.284 4.320 -0.017 0.000 0.334 579 A C 0.340 177.951 177.584 0.046 0.000 1.139 579 A CA 0.463 52.521 52.037 0.036 0.000 0.830 579 A CB 1.622 20.638 19.000 0.026 0.000 1.234 579 A HN 1.944 nan 8.150 nan 0.000 0.483 580 S N 0.135 115.858 115.700 0.039 0.000 2.526 580 S HA 0.765 5.224 4.470 -0.017 0.000 0.293 580 S C -0.401 174.218 174.600 0.032 0.000 1.092 580 S CA -0.374 57.852 58.200 0.043 0.000 0.980 580 S CB 1.629 64.858 63.200 0.048 0.000 1.048 580 S HN 1.350 nan 8.310 nan 0.000 0.483 581 S N 2.327 118.045 115.700 0.029 0.000 2.569 581 S HA 0.816 5.276 4.470 -0.017 0.000 0.280 581 S C -1.429 173.180 174.600 0.015 0.000 1.111 581 S CA -1.104 57.105 58.200 0.016 0.000 0.887 581 S CB 1.578 64.779 63.200 0.003 0.000 1.095 581 S HN 0.519 nan 8.310 nan 0.000 0.476 582 R N 1.001 121.506 120.500 0.007 0.000 2.621 582 R HA 0.497 4.827 4.340 -0.017 0.000 0.284 582 R C -1.512 174.785 176.300 -0.005 0.000 0.998 582 R CA -0.714 55.388 56.100 0.004 0.000 0.895 582 R CB 1.941 32.244 30.300 0.005 0.000 1.195 582 R HN 0.628 nan 8.270 nan 0.000 0.450 583 V N 5.318 125.228 119.914 -0.007 0.000 2.408 583 V HA 0.143 4.252 4.120 -0.017 0.000 0.267 583 V C 1.591 177.677 176.094 -0.014 0.000 1.047 583 V CA 0.034 62.327 62.300 -0.012 0.000 0.937 583 V CB 0.877 32.692 31.823 -0.013 0.000 0.999 583 V HN 0.635 nan 8.190 nan 0.000 0.472 584 L N 4.060 125.271 121.223 -0.020 0.000 2.298 584 L HA 0.481 4.811 4.340 -0.017 0.000 0.209 584 L C 0.957 177.811 176.870 -0.025 0.000 1.084 584 L CA 0.878 55.703 54.840 -0.025 0.000 0.816 584 L CB -0.052 41.985 42.059 -0.037 0.000 0.967 584 L HN 0.734 nan 8.230 nan 0.000 0.460 585 A N -1.019 121.786 122.820 -0.024 0.000 2.609 585 A HA 0.644 4.954 4.320 -0.017 0.000 0.291 585 A C -1.930 175.645 177.584 -0.014 0.000 1.096 585 A CA -0.387 51.638 52.037 -0.020 0.000 0.684 585 A CB 1.939 20.923 19.000 -0.027 0.000 1.282 585 A HN -0.038 nan 8.150 nan 0.000 0.412 586 D N -0.901 119.495 120.400 -0.007 0.000 2.966 586 D HA 0.573 5.203 4.640 -0.017 0.000 0.222 586 D C -0.609 175.696 176.300 0.010 0.000 1.292 586 D CA 0.927 54.925 54.000 -0.003 0.000 0.907 586 D CB 1.794 42.587 40.800 -0.011 0.000 1.621 586 D HN 1.595 nan 8.370 nan 0.000 0.557 587 G N 2.499 111.309 108.800 0.017 0.000 1.788 587 G HA2 0.338 4.288 3.960 -0.017 0.000 0.267 587 G HA3 0.338 4.288 3.960 -0.017 0.000 0.267 587 G C -0.738 174.190 174.900 0.047 0.000 1.786 587 G CA -0.899 44.223 45.100 0.037 0.000 0.915 587 G HN 0.382 nan 8.290 nan 0.000 0.625 588 M N 2.478 122.115 119.600 0.063 0.000 2.245 588 M HA 0.678 5.147 4.480 -0.017 0.000 0.330 588 M C 0.854 177.215 176.300 0.101 0.000 1.098 588 M CA 0.062 55.406 55.300 0.074 0.000 1.172 588 M CB 0.645 33.292 32.600 0.078 0.000 1.467 588 M HN 0.937 nan 8.290 nan 0.000 0.454 589 T N 1.915 116.527 114.554 0.096 0.000 2.906 589 T HA 0.867 5.207 4.350 -0.017 0.000 0.295 589 T C -0.966 173.819 174.700 0.141 0.000 1.075 589 T CA -1.057 61.115 62.100 0.121 0.000 1.005 589 T CB 1.742 70.649 68.868 0.066 0.000 1.136 589 T HN 0.773 nan 8.240 nan 0.000 0.498 590 R N -0.105 120.518 120.500 0.204 0.000 2.673 590 R HA 0.718 5.048 4.340 -0.017 0.000 0.281 590 R C -0.355 176.118 176.300 0.289 0.000 0.991 590 R CA -0.489 55.735 56.100 0.206 0.000 0.896 590 R CB 1.810 32.220 30.300 0.183 0.000 1.201 590 R HN 1.115 nan 8.270 nan 0.000 0.457 591 G N 4.712 113.668 108.800 0.260 0.000 4.782 591 G HA2 0.314 4.263 3.960 -0.017 0.000 0.327 591 G HA3 0.314 4.263 3.960 -0.017 0.000 0.327 591 G C -2.507 172.593 174.900 0.334 0.000 1.466 591 G CA -1.172 44.132 45.100 0.341 0.000 1.017 591 G HN 0.478 nan 8.290 nan 0.000 0.543 592 P HA 0.129 nan 4.420 nan 0.000 0.269 592 P C -0.137 177.227 177.300 0.107 0.000 1.217 592 P CA -0.067 63.151 63.100 0.196 0.000 0.783 592 P CB 2.180 34.001 31.700 0.201 0.000 0.898 593 V N 3.091 122.987 119.914 -0.030 0.000 2.448 593 V HA 0.457 4.567 4.120 -0.017 0.000 0.295 593 V C -0.251 175.717 176.094 -0.210 0.000 1.025 593 V CA -0.740 61.363 62.300 -0.328 0.000 0.859 593 V CB 1.487 33.016 31.823 -0.490 0.000 0.988 593 V HN 0.450 nan 8.190 nan 0.000 0.431 594 V N 4.837 124.612 119.914 -0.232 0.000 2.919 594 V HA 0.766 4.876 4.120 -0.017 0.000 0.316 594 V C -0.485 175.513 176.094 -0.159 0.000 1.077 594 V CA -1.011 61.211 62.300 -0.129 0.000 0.977 594 V CB 2.051 33.843 31.823 -0.051 0.000 1.039 594 V HN 0.921 nan 8.190 nan 0.000 0.441 595 R N 2.819 123.263 120.500 -0.094 0.000 2.599 595 R HA 0.702 5.032 4.340 -0.017 0.000 0.295 595 R C -1.381 174.891 176.300 -0.048 0.000 0.963 595 R CA -0.807 55.246 56.100 -0.078 0.000 0.883 595 R CB 1.915 32.183 30.300 -0.054 0.000 1.171 595 R HN 0.583 nan 8.270 nan 0.000 0.450 596 L N 3.237 124.429 121.223 -0.052 0.000 2.332 596 L HA 0.425 4.754 4.340 -0.017 0.000 0.269 596 L C -1.546 175.314 176.870 -0.017 0.000 1.016 596 L CA -2.496 52.323 54.840 -0.035 0.000 0.809 596 L CB 1.445 43.468 42.059 -0.060 0.000 1.280 596 L HN 0.353 nan 8.230 nan 0.000 0.447 597 P HA -0.041 nan 4.420 nan 0.000 0.217 597 P C -0.199 177.100 177.300 -0.001 0.000 1.150 597 P CA 1.434 64.535 63.100 0.002 0.000 0.832 597 P CB 0.369 32.075 31.700 0.009 0.000 0.787 598 R N -2.589 117.908 120.500 -0.004 0.000 2.836 598 R HA 0.612 4.942 4.340 -0.017 0.000 0.269 598 R C 0.829 177.123 176.300 -0.011 0.000 1.010 598 R CA -0.512 55.586 56.100 -0.003 0.000 0.930 598 R CB 0.986 31.288 30.300 0.003 0.000 1.218 598 R HN -0.219 nan 8.270 nan 0.000 0.473 599 A N 0.347 123.163 122.820 -0.006 0.000 1.972 599 A HA -0.123 4.187 4.320 -0.017 0.000 0.219 599 A C 1.752 179.332 177.584 -0.008 0.000 1.169 599 A CA 1.361 53.393 52.037 -0.008 0.000 0.635 599 A CB -0.660 18.340 19.000 0.000 0.000 0.810 599 A HN 0.769 nan 8.150 nan 0.000 0.446 600 C N -0.199 119.100 119.300 -0.001 0.000 2.425 600 C HA -0.090 4.359 4.460 -0.017 0.000 0.277 600 C C 2.265 177.256 174.990 0.001 0.000 1.280 600 C CA 1.069 60.090 59.018 0.005 0.000 1.744 600 C CB -1.000 26.748 27.740 0.013 0.000 1.989 600 C HN 0.610 nan 8.230 nan 0.000 0.491 601 D N 0.943 121.338 120.400 -0.007 0.000 2.149 601 D HA -0.076 4.554 4.640 -0.017 0.000 0.201 601 D C 2.288 178.536 176.300 -0.087 0.000 0.972 601 D CA 1.716 55.704 54.000 -0.021 0.000 0.835 601 D CB -0.516 40.279 40.800 -0.008 0.000 0.966 601 D HN 0.619 nan 8.370 nan 0.000 0.476 602 S N 0.952 116.604 115.700 -0.080 0.000 2.423 602 S HA 0.003 4.463 4.470 -0.017 0.000 0.231 602 S C 2.166 176.713 174.600 -0.088 0.000 1.014 602 S CA 0.877 59.012 58.200 -0.109 0.000 0.965 602 S CB -0.146 63.007 63.200 -0.077 0.000 0.785 602 S HN 0.219 nan 8.310 nan 0.000 0.495 603 A N 1.646 124.439 122.820 -0.045 0.000 1.969 603 A HA -0.025 4.285 4.320 -0.017 0.000 0.218 603 A C 2.168 179.747 177.584 -0.008 0.000 1.169 603 A CA 1.374 53.400 52.037 -0.018 0.000 0.635 603 A CB -0.677 18.323 19.000 0.000 0.000 0.810 603 A HN 0.655 nan 8.150 nan 0.000 0.445 604 E N -0.168 120.022 120.200 -0.016 0.000 2.072 604 E HA -0.116 4.223 4.350 -0.017 0.000 0.191 604 E C 1.819 178.409 176.600 -0.016 0.000 0.985 604 E CA 1.349 57.770 56.400 0.034 0.000 0.801 604 E CB -0.045 29.703 29.700 0.080 0.000 0.750 604 E HN 0.348 nan 8.360 nan 0.000 0.452 605 V N 1.496 121.242 119.914 -0.280 0.000 2.427 605 V HA -0.213 3.896 4.120 -0.017 0.000 0.248 605 V C 2.470 178.531 176.094 -0.056 0.000 1.051 605 V CA 1.810 63.823 62.300 -0.479 0.000 1.048 605 V CB -0.463 30.931 31.823 -0.714 0.000 0.666 605 V HN 0.239 nan 8.190 nan 0.000 0.456 606 K N 0.466 120.845 120.400 -0.035 0.000 2.057 606 K HA -0.167 4.143 4.320 -0.017 0.000 0.207 606 K C 2.186 178.824 176.600 0.065 0.000 1.049 606 K CA 1.581 57.881 56.287 0.021 0.000 0.931 606 K CB -0.274 32.227 32.500 0.002 0.000 0.714 606 K HN 0.424 nan 8.250 nan 0.000 0.440 607 A N 0.289 123.157 122.820 0.080 0.000 1.930 607 A HA -0.181 4.128 4.320 -0.017 0.000 0.217 607 A C 1.878 179.551 177.584 0.150 0.000 1.175 607 A CA 1.258 53.351 52.037 0.093 0.000 0.627 607 A CB -0.940 18.117 19.000 0.095 0.000 0.815 607 A HN 0.705 nan 8.150 nan 0.000 0.443 608 W N 0.471 121.798 121.300 0.045 0.000 2.388 608 W HA -0.077 4.572 4.660 -0.018 0.000 0.294 608 W C 1.588 178.146 176.519 0.065 0.000 1.212 608 W CA 1.642 59.045 57.345 0.097 0.000 1.271 608 W CB -0.158 29.454 29.460 0.253 0.000 1.126 608 W HN 0.234 nan 8.180 nan 0.000 0.535 609 L N 0.321 121.699 121.223 0.257 0.000 2.291 609 L HA -0.115 4.215 4.340 -0.017 0.000 0.214 609 L C 1.975 178.834 176.870 -0.018 0.000 1.120 609 L CA 1.249 56.156 54.840 0.110 0.000 0.799 609 L CB -0.555 41.614 42.059 0.182 0.000 0.925 609 L HN 0.008 nan 8.230 nan 0.000 0.446 610 E N -0.696 119.483 120.200 -0.036 0.000 2.442 610 E HA -0.034 4.306 4.350 -0.017 0.000 0.195 610 E C 0.781 177.314 176.600 -0.111 0.000 1.030 610 E CA 0.300 56.651 56.400 -0.082 0.000 0.869 610 E CB 0.205 29.873 29.700 -0.053 0.000 0.857 610 E HN 0.451 nan 8.360 nan 0.000 0.505 611 T N -0.963 113.505 114.554 -0.143 0.000 2.918 611 T HA 0.044 4.384 4.350 -0.017 0.000 0.302 611 T C 1.460 176.064 174.700 -0.159 0.000 1.045 611 T CA -0.058 61.946 62.100 -0.161 0.000 1.114 611 T CB 1.677 70.418 68.868 -0.212 0.000 0.965 611 T HN 0.012 nan 8.240 nan 0.000 0.540 612 S N 1.326 116.962 115.700 -0.106 0.000 2.399 612 S HA -0.174 4.286 4.470 -0.017 0.000 0.231 612 S C 1.656 176.216 174.600 -0.066 0.000 1.022 612 S CA 0.879 59.050 58.200 -0.047 0.000 0.983 612 S CB -0.492 62.688 63.200 -0.033 0.000 0.803 612 S HN 0.869 nan 8.310 nan 0.000 0.480 613 E N 1.613 121.719 120.200 -0.156 0.000 2.112 613 E HA 0.058 4.398 4.350 -0.017 0.000 0.190 613 E C 2.231 178.600 176.600 -0.386 0.000 0.979 613 E CA 1.041 57.326 56.400 -0.191 0.000 0.814 613 E CB -1.226 28.387 29.700 -0.145 0.000 0.762 613 E HN 0.596 nan 8.360 nan 0.000 0.460 614 G N 1.070 109.441 108.800 -0.715 0.000 2.404 614 G HA2 -0.251 3.698 3.960 -0.017 0.000 0.215 614 G HA3 -0.251 3.698 3.960 -0.017 0.000 0.215 614 G C 1.372 175.824 174.900 -0.746 0.000 1.174 614 G CA 0.588 44.804 45.100 -1.473 0.000 0.780 614 G HN 0.278 nan 8.290 nan 0.000 0.537 615 F N 2.507 122.172 119.950 -0.475 0.000 2.216 615 F HA 0.135 4.651 4.527 -0.018 0.000 0.300 615 F C 2.651 178.373 175.800 -0.131 0.000 1.085 615 F CA 1.059 58.924 58.000 -0.225 0.000 1.326 615 F CB -0.116 38.782 39.000 -0.170 0.000 1.027 615 F HN 0.217 nan 8.300 nan 0.000 0.497 616 A N -0.258 122.435 122.820 -0.211 0.000 1.930 616 A HA -0.085 4.224 4.320 -0.017 0.000 0.217 616 A C 2.296 179.771 177.584 -0.181 0.000 1.175 616 A CA 1.779 53.691 52.037 -0.210 0.000 0.627 616 A CB -1.295 17.659 19.000 -0.076 0.000 0.815 616 A HN 0.250 nan 8.150 nan 0.000 0.443 617 V N 0.519 120.350 119.914 -0.137 0.000 2.358 617 V HA -0.204 3.906 4.120 -0.017 0.000 0.246 617 V C 2.366 178.483 176.094 0.039 0.000 1.047 617 V CA 1.579 63.876 62.300 -0.005 0.000 1.035 617 V CB -0.557 31.299 31.823 0.057 0.000 0.658 617 V HN 0.507 nan 8.190 nan 0.000 0.452 618 I N 0.178 120.748 120.570 -0.001 0.000 2.439 618 I HA -0.169 3.990 4.170 -0.017 0.000 0.251 618 I C 2.372 178.492 176.117 0.006 0.000 1.139 618 I CA 1.547 62.905 61.300 0.096 0.000 1.438 618 I CB -1.044 37.063 38.000 0.178 0.000 1.085 618 I HN 0.379 nan 8.210 nan 0.000 0.427 619 K N 1.295 121.532 120.400 -0.271 0.000 2.103 619 K HA -0.215 4.094 4.320 -0.017 0.000 0.204 619 K C 2.067 178.647 176.600 -0.034 0.000 1.052 619 K CA 1.368 57.487 56.287 -0.279 0.000 0.945 619 K CB 0.052 32.174 32.500 -0.631 0.000 0.722 619 K HN 0.242 nan 8.250 nan 0.000 0.443 620 E N 0.011 120.192 120.200 -0.030 0.000 2.077 620 E HA -0.186 4.154 4.350 -0.017 0.000 0.193 620 E C 1.725 178.366 176.600 0.069 0.000 0.989 620 E CA 1.154 57.570 56.400 0.026 0.000 0.800 620 E CB -0.133 29.581 29.700 0.024 0.000 0.746 620 E HN 0.418 nan 8.360 nan 0.000 0.452 621 A N 0.425 123.303 122.820 0.097 0.000 1.877 621 A HA -0.157 4.153 4.320 -0.017 0.000 0.216 621 A C 2.056 179.704 177.584 0.106 0.000 1.186 621 A CA 1.293 53.393 52.037 0.104 0.000 0.620 621 A CB -0.946 18.137 19.000 0.138 0.000 0.822 621 A HN 0.515 nan 8.150 nan 0.000 0.443 622 F N 1.126 121.084 119.950 0.015 0.000 2.102 622 F HA -0.190 4.326 4.527 -0.018 0.000 0.298 622 F C 1.491 177.297 175.800 0.009 0.000 1.105 622 F CA 2.149 60.155 58.000 0.010 0.000 1.239 622 F CB -0.067 38.965 39.000 0.054 0.000 0.991 622 F HN 0.240 nan 8.300 nan 0.000 0.474 623 D N -0.631 119.922 120.400 0.255 0.000 2.312 623 D HA -0.094 4.535 4.640 -0.017 0.000 0.211 623 D C 2.371 178.693 176.300 0.036 0.000 0.964 623 D CA 1.166 55.264 54.000 0.163 0.000 0.877 623 D CB -0.387 40.500 40.800 0.145 0.000 0.924 623 D HN 0.360 nan 8.370 nan 0.000 0.515 624 S N -0.588 115.118 115.700 0.010 0.000 2.522 624 S HA -0.104 4.356 4.470 -0.017 0.000 0.227 624 S C 1.900 176.467 174.600 -0.055 0.000 0.986 624 S CA 1.193 59.383 58.200 -0.017 0.000 0.929 624 S CB -0.544 62.654 63.200 -0.003 0.000 0.769 624 S HN 0.314 nan 8.310 nan 0.000 0.529 625 T N -2.061 112.431 114.554 -0.104 0.000 3.014 625 T HA 0.291 4.630 4.350 -0.017 0.000 0.263 625 T C 0.728 175.359 174.700 -0.116 0.000 1.078 625 T CA 0.524 62.543 62.100 -0.135 0.000 1.135 625 T CB -0.127 68.602 68.868 -0.232 0.000 0.895 625 T HN 0.344 nan 8.240 nan 0.000 0.480 626 S N -0.246 115.391 115.700 -0.105 0.000 2.587 626 S HA 0.413 4.872 4.470 -0.017 0.000 0.269 626 S C 0.659 175.203 174.600 -0.094 0.000 1.154 626 S CA -0.735 57.412 58.200 -0.088 0.000 0.824 626 S CB 1.592 64.753 63.200 -0.065 0.000 1.118 626 S HN 0.480 nan 8.310 nan 0.000 0.462 627 R N 0.874 121.263 120.500 -0.185 0.000 2.092 627 R HA 0.081 4.411 4.340 -0.017 0.000 0.231 627 R C 1.049 177.164 176.300 -0.309 0.000 1.119 627 R CA 1.902 57.810 56.100 -0.321 0.000 0.970 627 R CB -0.560 29.412 30.300 -0.547 0.000 0.864 627 R HN 0.550 nan 8.270 nan 0.000 0.440 628 F N 1.294 121.263 119.950 0.033 0.000 2.727 628 F HA 0.384 4.899 4.527 -0.020 0.000 0.302 628 F C 0.914 176.775 175.800 0.102 0.000 1.097 628 F CA -0.460 57.574 58.000 0.057 0.000 1.330 628 F CB 0.402 39.430 39.000 0.048 0.000 1.084 628 F HN 0.065 nan 8.300 nan 0.000 0.578 629 A N 2.073 125.028 122.820 0.225 0.000 2.500 629 A HA 0.222 4.531 4.320 -0.017 0.000 0.285 629 A C 0.427 178.220 177.584 0.348 0.000 1.183 629 A CA 0.215 52.428 52.037 0.294 0.000 0.851 629 A CB -0.252 18.772 19.000 0.040 0.000 1.091 629 A HN 0.313 nan 8.150 nan 0.000 0.521 630 R N 3.160 123.881 120.500 0.369 0.000 2.625 630 R HA 0.210 4.540 4.340 -0.017 0.000 0.286 630 R C -1.531 174.852 176.300 0.139 0.000 1.406 630 R CA -0.750 55.488 56.100 0.230 0.000 1.052 630 R CB 1.122 31.528 30.300 0.178 0.000 1.203 630 R HN 0.689 nan 8.270 nan 0.000 0.502 631 L N 3.678 124.922 121.223 0.035 0.000 2.410 631 L HA 0.122 4.451 4.340 -0.017 0.000 0.273 631 L C 0.261 177.178 176.870 0.078 0.000 1.144 631 L CA 0.725 55.463 54.840 -0.170 0.000 0.863 631 L CB 0.803 42.646 42.059 -0.360 0.000 1.140 631 L HN 0.497 nan 8.230 nan 0.000 0.463 632 Q N 3.331 123.171 119.800 0.066 0.000 2.162 632 Q HA 0.272 4.602 4.340 -0.017 0.000 0.197 632 Q C -0.366 175.697 176.000 0.106 0.000 1.013 632 Q CA -0.939 54.924 55.803 0.100 0.000 1.040 632 Q CB 0.504 29.264 28.738 0.036 0.000 1.114 632 Q HN 0.458 nan 8.270 nan 0.000 0.547 633 K N 1.085 121.452 120.400 -0.055 0.000 2.484 633 K HA 0.006 4.316 4.320 -0.017 0.000 0.280 633 K C -0.618 175.901 176.600 -0.136 0.000 1.013 633 K CA 0.036 56.177 56.287 -0.244 0.000 1.029 633 K CB 0.171 32.537 32.500 -0.223 0.000 0.902 633 K HN 0.377 nan 8.250 nan 0.000 0.481 634 L N 3.514 124.624 121.223 -0.189 0.000 2.436 634 L HA 0.134 4.463 4.340 -0.017 0.000 0.265 634 L C 0.408 177.267 176.870 -0.018 0.000 1.168 634 L CA -0.054 54.731 54.840 -0.091 0.000 0.815 634 L CB 0.529 42.539 42.059 -0.081 0.000 1.109 634 L HN 0.711 nan 8.230 nan 0.000 0.462 635 H N 1.295 120.317 119.070 -0.081 0.000 2.800 635 H HA 0.391 4.937 4.556 -0.017 0.000 0.322 635 H C -1.030 174.346 175.328 0.081 0.000 0.979 635 H CA -0.762 55.287 56.048 0.001 0.000 1.277 635 H CB 1.178 30.950 29.762 0.017 0.000 1.484 635 H HN 0.664 nan 8.280 nan 0.000 0.512 636 T N 2.130 116.893 114.554 0.348 0.000 2.856 636 T HA 0.592 4.932 4.350 -0.017 0.000 0.283 636 T C -0.489 174.355 174.700 0.239 0.000 1.008 636 T CA -0.970 61.269 62.100 0.232 0.000 0.997 636 T CB 1.854 70.767 68.868 0.076 0.000 0.992 636 T HN 0.411 nan 8.240 nan 0.000 0.454 637 S N 1.783 117.552 115.700 0.115 0.000 2.575 637 S HA 0.546 5.005 4.470 -0.017 0.000 0.278 637 S C -0.595 174.025 174.600 0.034 0.000 1.139 637 S CA -0.786 57.448 58.200 0.056 0.000 0.954 637 S CB 0.892 64.100 63.200 0.013 0.000 1.054 637 S HN 0.737 nan 8.310 nan 0.000 0.483 638 I N 2.338 122.934 120.570 0.044 0.000 2.488 638 I HA 0.618 4.778 4.170 -0.017 0.000 0.299 638 I C 0.126 176.286 176.117 0.071 0.000 0.984 638 I CA -0.579 60.753 61.300 0.053 0.000 1.250 638 I CB 1.583 39.596 38.000 0.022 0.000 1.389 638 I HN 0.740 nan 8.210 nan 0.000 0.488 639 A N 4.879 127.765 122.820 0.110 0.000 2.943 639 A HA 0.645 4.955 4.320 -0.017 0.000 0.327 639 A C 0.317 177.941 177.584 0.067 0.000 1.141 639 A CA 0.140 52.235 52.037 0.097 0.000 0.773 639 A CB 0.285 19.381 19.000 0.159 0.000 1.143 639 A HN 1.085 nan 8.150 nan 0.000 0.463 640 G N 2.697 111.518 108.800 0.036 0.000 2.536 640 G HA2 -0.368 3.582 3.960 -0.017 0.000 0.280 640 G HA3 -0.368 3.582 3.960 -0.017 0.000 0.280 640 G C 1.108 176.011 174.900 0.005 0.000 1.152 640 G CA 0.737 45.849 45.100 0.020 0.000 0.970 640 G HN 1.551 nan 8.290 nan 0.000 0.549 641 R N 1.397 121.895 120.500 -0.003 0.000 2.313 641 R HA 0.139 4.469 4.340 -0.017 0.000 0.199 641 R C 0.351 176.623 176.300 -0.048 0.000 0.958 641 R CA 0.729 56.816 56.100 -0.022 0.000 1.047 641 R CB -0.312 29.977 30.300 -0.017 0.000 0.955 641 R HN 0.392 nan 8.270 nan 0.000 0.481 642 N N 1.297 119.971 118.700 -0.045 0.000 2.513 642 N HA 0.236 4.966 4.740 -0.017 0.000 0.274 642 N C -1.212 174.212 175.510 -0.142 0.000 1.189 642 N CA -0.393 52.580 53.050 -0.129 0.000 0.975 642 N CB 1.299 39.724 38.487 -0.105 0.000 1.157 642 N HN 0.109 nan 8.380 nan 0.000 0.465 643 L N 2.115 123.166 121.223 -0.287 0.000 2.482 643 L HA 0.401 4.731 4.340 -0.017 0.000 0.269 643 L C -1.946 174.716 176.870 -0.347 0.000 0.967 643 L CA -0.594 54.125 54.840 -0.201 0.000 0.851 643 L CB 0.741 42.722 42.059 -0.129 0.000 1.242 643 L HN 0.430 nan 8.230 nan 0.000 0.404 644 Y N 5.813 125.989 120.300 -0.206 0.000 2.335 644 Y HA 0.621 5.160 4.550 -0.018 0.000 0.339 644 Y C -0.040 175.754 175.900 -0.176 0.000 0.987 644 Y CA -0.437 57.488 58.100 -0.291 0.000 1.140 644 Y CB 1.226 39.217 38.460 -0.781 0.000 1.173 644 Y HN 0.402 nan 8.280 nan 0.000 0.486 645 I N 4.230 124.868 120.570 0.113 0.000 2.355 645 I HA 0.396 4.556 4.170 -0.017 0.000 0.288 645 I C -0.113 176.093 176.117 0.148 0.000 0.999 645 I CA -0.761 60.576 61.300 0.062 0.000 1.163 645 I CB 1.468 39.444 38.000 -0.039 0.000 1.316 645 I HN 0.446 nan 8.210 nan 0.000 0.454 646 R N 6.236 126.795 120.500 0.099 0.000 2.287 646 R HA 0.411 4.741 4.340 -0.017 0.000 0.327 646 R C -1.172 175.112 176.300 -0.027 0.000 1.109 646 R CA -0.557 55.592 56.100 0.081 0.000 1.013 646 R CB 0.360 30.583 30.300 -0.128 0.000 1.126 646 R HN 0.353 nan 8.270 nan 0.000 0.503 647 F N 2.198 122.199 119.950 0.085 0.000 2.443 647 F HA 0.196 4.713 4.527 -0.017 0.000 0.353 647 F C 0.709 176.504 175.800 -0.007 0.000 1.101 647 F CA 0.242 58.250 58.000 0.013 0.000 1.226 647 F CB 1.110 40.145 39.000 0.059 0.000 1.140 647 F HN 0.371 nan 8.300 nan 0.000 0.557 648 Q N 2.096 121.941 119.800 0.074 0.000 2.359 648 Q HA 0.640 4.970 4.340 -0.017 0.000 0.274 648 Q C -1.343 174.667 176.000 0.017 0.000 1.074 648 Q CA -0.627 55.212 55.803 0.060 0.000 0.810 648 Q CB 2.172 30.933 28.738 0.039 0.000 1.342 648 Q HN 0.712 nan 8.270 nan 0.000 0.427 649 S N 2.284 118.039 115.700 0.091 0.000 2.558 649 S HA 0.491 4.951 4.470 -0.017 0.000 0.277 649 S C -1.371 173.310 174.600 0.135 0.000 1.143 649 S CA -0.733 57.544 58.200 0.128 0.000 0.865 649 S CB 1.225 64.579 63.200 0.258 0.000 1.102 649 S HN 0.743 nan 8.310 nan 0.000 0.454 650 R N 1.181 121.749 120.500 0.113 0.000 2.801 650 R HA 0.445 4.775 4.340 -0.017 0.000 0.273 650 R C 0.446 176.805 176.300 0.098 0.000 1.080 650 R CA 0.567 56.709 56.100 0.070 0.000 1.197 650 R CB 0.370 30.695 30.300 0.042 0.000 1.109 650 R HN 0.774 nan 8.270 nan 0.000 0.535 651 S N -0.933 114.760 115.700 -0.011 0.000 3.041 651 S HA 0.274 4.734 4.470 -0.017 0.000 0.250 651 S C 0.687 175.081 174.600 -0.344 0.000 0.898 651 S CA -0.326 57.869 58.200 -0.009 0.000 1.100 651 S CB 0.636 63.860 63.200 0.041 0.000 1.149 651 S HN 1.079 nan 8.310 nan 0.000 0.540 652 G N 3.152 111.452 108.800 -0.833 0.000 2.591 652 G HA2 -0.342 3.608 3.960 -0.017 0.000 0.298 652 G HA3 -0.342 3.608 3.960 -0.017 0.000 0.298 652 G C 0.178 174.770 174.900 -0.513 0.000 1.195 652 G CA 0.878 45.214 45.100 -1.273 0.000 0.989 652 G HN 0.470 nan 8.290 nan 0.000 0.551 653 D N 1.909 122.090 120.400 -0.365 0.000 2.360 653 D HA 0.417 5.046 4.640 -0.017 0.000 0.210 653 D C 1.422 177.653 176.300 -0.115 0.000 1.047 653 D CA 0.792 54.686 54.000 -0.176 0.000 0.854 653 D CB 0.261 40.994 40.800 -0.112 0.000 0.936 653 D HN 0.738 nan 8.370 nan 0.000 0.514 654 A N 1.139 123.898 122.820 -0.102 0.000 2.332 654 A HA 0.178 4.488 4.320 -0.017 0.000 0.258 654 A C 1.328 178.883 177.584 -0.048 0.000 1.087 654 A CA -0.347 51.661 52.037 -0.048 0.000 0.802 654 A CB 0.885 19.884 19.000 -0.001 0.000 1.042 654 A HN 0.002 nan 8.150 nan 0.000 0.489 655 M N 1.366 120.944 119.600 -0.037 0.000 2.159 655 M HA -0.024 4.445 4.480 -0.017 0.000 0.263 655 M C 1.300 177.602 176.300 0.004 0.000 1.063 655 M CA 2.412 57.696 55.300 -0.027 0.000 1.110 655 M CB -0.779 31.802 32.600 -0.033 0.000 1.374 655 M HN 1.706 nan 8.290 nan 0.000 0.411 656 G N 0.087 108.897 108.800 0.016 0.000 2.132 656 G HA2 -0.220 3.729 3.960 -0.017 0.000 0.234 656 G HA3 -0.220 3.729 3.960 -0.017 0.000 0.234 656 G C 0.673 175.606 174.900 0.055 0.000 0.989 656 G CA 0.567 45.693 45.100 0.043 0.000 0.676 656 G HN 0.403 nan 8.290 nan 0.000 0.522 657 M N 0.134 119.758 119.600 0.041 0.000 2.156 657 M HA 0.020 4.489 4.480 -0.017 0.000 0.264 657 M C 2.320 178.640 176.300 0.034 0.000 1.067 657 M CA 1.335 56.662 55.300 0.045 0.000 1.131 657 M CB -0.817 31.806 32.600 0.038 0.000 1.368 657 M HN 0.348 nan 8.290 nan 0.000 0.416 658 N N -0.046 118.667 118.700 0.021 0.000 2.216 658 N HA -0.129 4.601 4.740 -0.017 0.000 0.183 658 N C 1.743 177.247 175.510 -0.009 0.000 1.017 658 N CA 1.010 54.063 53.050 0.005 0.000 0.861 658 N CB -0.256 38.234 38.487 0.004 0.000 0.986 658 N HN 0.368 nan 8.380 nan 0.000 0.428 659 M N 0.828 120.432 119.600 0.006 0.000 2.086 659 M HA -0.111 4.359 4.480 -0.017 0.000 0.261 659 M C 1.703 177.972 176.300 -0.052 0.000 1.067 659 M CA 1.327 56.621 55.300 -0.009 0.000 1.116 659 M CB -0.086 32.545 32.600 0.052 0.000 1.348 659 M HN -0.005 nan 8.290 nan 0.000 0.407 660 I N -0.168 120.422 120.570 0.034 0.000 2.394 660 I HA -0.208 3.952 4.170 -0.017 0.000 0.251 660 I C 2.296 178.421 176.117 0.014 0.000 1.136 660 I CA 1.070 62.438 61.300 0.113 0.000 1.425 660 I CB -1.068 37.056 38.000 0.207 0.000 1.079 660 I HN 0.310 nan 8.210 nan 0.000 0.425 661 S N 0.519 116.210 115.700 -0.014 0.000 2.383 661 S HA -0.179 4.280 4.470 -0.017 0.000 0.227 661 S C 2.024 176.558 174.600 -0.111 0.000 1.026 661 S CA 1.159 59.335 58.200 -0.040 0.000 0.981 661 S CB -0.102 63.089 63.200 -0.016 0.000 0.818 661 S HN 0.380 nan 8.310 nan 0.000 0.472 662 K N 0.930 121.246 120.400 -0.140 0.000 2.057 662 K HA -0.073 4.236 4.320 -0.017 0.000 0.206 662 K C 2.230 178.654 176.600 -0.292 0.000 1.050 662 K CA 1.264 57.446 56.287 -0.175 0.000 0.935 662 K CB -0.531 31.879 32.500 -0.150 0.000 0.715 662 K HN 0.375 nan 8.250 nan 0.000 0.439 663 G N -0.241 108.246 108.800 -0.522 0.000 2.422 663 G HA2 -0.200 3.749 3.960 -0.017 0.000 0.218 663 G HA3 -0.200 3.749 3.960 -0.017 0.000 0.218 663 G C 1.390 175.953 174.900 -0.561 0.000 1.146 663 G CA 1.244 45.743 45.100 -1.002 0.000 0.769 663 G HN 0.314 nan 8.290 nan 0.000 0.547 664 T N 0.615 114.964 114.554 -0.342 0.000 2.821 664 T HA -0.031 4.308 4.350 -0.017 0.000 0.267 664 T C 2.181 176.696 174.700 -0.308 0.000 1.046 664 T CA 1.341 63.174 62.100 -0.444 0.000 1.139 664 T CB -0.101 68.558 68.868 -0.350 0.000 0.871 664 T HN 0.435 nan 8.240 nan 0.000 0.454 665 E N 0.590 120.677 120.200 -0.188 0.000 2.077 665 E HA -0.139 4.201 4.350 -0.017 0.000 0.193 665 E C 2.251 178.805 176.600 -0.078 0.000 0.989 665 E CA 0.980 57.314 56.400 -0.110 0.000 0.800 665 E CB -0.049 29.598 29.700 -0.089 0.000 0.746 665 E HN 0.198 nan 8.360 nan 0.000 0.452 666 K N 0.901 121.242 120.400 -0.097 0.000 2.097 666 K HA -0.065 4.245 4.320 -0.017 0.000 0.205 666 K C 1.799 178.416 176.600 0.028 0.000 1.050 666 K CA 1.215 57.476 56.287 -0.043 0.000 0.938 666 K CB -0.173 32.280 32.500 -0.078 0.000 0.718 666 K HN 0.086 nan 8.250 nan 0.000 0.442 667 A N 0.384 123.223 122.820 0.032 0.000 1.898 667 A HA -0.042 4.267 4.320 -0.017 0.000 0.216 667 A C 2.101 179.806 177.584 0.203 0.000 1.181 667 A CA 1.272 53.409 52.037 0.166 0.000 0.620 667 A CB -0.568 18.579 19.000 0.245 0.000 0.819 667 A HN 0.296 nan 8.150 nan 0.000 0.442 668 L N -0.642 120.649 121.223 0.114 0.000 2.156 668 L HA -0.105 4.224 4.340 -0.017 0.000 0.208 668 L C 2.862 179.825 176.870 0.154 0.000 1.095 668 L CA 1.263 56.198 54.840 0.160 0.000 0.770 668 L CB -0.324 41.788 42.059 0.089 0.000 0.914 668 L HN 0.508 nan 8.230 nan 0.000 0.439 669 S N 0.220 115.983 115.700 0.104 0.000 2.368 669 S HA -0.219 4.240 4.470 -0.017 0.000 0.224 669 S C 2.079 176.785 174.600 0.176 0.000 1.029 669 S CA 1.543 59.807 58.200 0.107 0.000 0.988 669 S CB -0.004 63.226 63.200 0.050 0.000 0.838 669 S HN 0.205 nan 8.310 nan 0.000 0.462 670 K N 0.966 121.480 120.400 0.190 0.000 2.097 670 K HA 0.076 4.386 4.320 -0.017 0.000 0.205 670 K C 1.919 178.721 176.600 0.336 0.000 1.050 670 K CA 1.124 57.561 56.287 0.250 0.000 0.938 670 K CB -0.849 31.806 32.500 0.258 0.000 0.718 670 K HN 0.393 nan 8.250 nan 0.000 0.442 671 L N 0.641 122.052 121.223 0.314 0.000 2.141 671 L HA -0.121 4.209 4.340 -0.017 0.000 0.209 671 L C 2.270 179.312 176.870 0.287 0.000 1.094 671 L CA 1.882 56.904 54.840 0.302 0.000 0.763 671 L CB -0.696 41.541 42.059 0.296 0.000 0.908 671 L HN 0.474 nan 8.230 nan 0.000 0.437 672 H N -0.415 118.751 119.070 0.159 0.000 2.457 672 H HA -0.111 4.435 4.556 -0.017 0.000 0.294 672 H C 1.772 177.129 175.328 0.049 0.000 1.064 672 H CA 1.545 57.657 56.048 0.107 0.000 1.330 672 H CB 0.398 30.201 29.762 0.067 0.000 1.395 672 H HN 0.538 nan 8.280 nan 0.000 0.541 673 E N -0.248 119.967 120.200 0.025 0.000 2.110 673 E HA -0.193 4.147 4.350 -0.017 0.000 0.193 673 E C 1.682 178.070 176.600 -0.354 0.000 0.988 673 E CA 1.203 57.508 56.400 -0.158 0.000 0.804 673 E CB -0.065 29.559 29.700 -0.126 0.000 0.745 673 E HN 0.573 nan 8.360 nan 0.000 0.458 674 Y N -1.146 118.958 120.300 -0.326 0.000 2.420 674 Y HA 0.021 4.560 4.550 -0.018 0.000 0.292 674 Y C 0.475 175.776 175.900 -0.998 0.000 1.119 674 Y CA 0.503 58.195 58.100 -0.680 0.000 1.229 674 Y CB 0.439 38.315 38.460 -0.974 0.000 1.026 674 Y HN -0.099 nan 8.280 nan 0.000 0.554 675 F N 0.674 120.492 119.950 -0.218 0.000 2.809 675 F HA 0.338 4.854 4.527 -0.018 0.000 0.369 675 F C -2.015 173.600 175.800 -0.307 0.000 1.225 675 F CA -2.295 55.571 58.000 -0.224 0.000 1.201 675 F CB 1.231 40.119 39.000 -0.187 0.000 1.527 675 F HN -0.183 nan 8.300 nan 0.000 0.565 676 P HA -0.106 nan 4.420 nan 0.000 0.233 676 P C 0.889 178.111 177.300 -0.129 0.000 1.167 676 P CA 1.149 63.945 63.100 -0.506 0.000 0.770 676 P CB 0.468 31.971 31.700 -0.328 0.000 0.837 677 E N -0.682 119.512 120.200 -0.009 0.000 2.435 677 E HA 0.032 4.371 4.350 -0.017 0.000 0.195 677 E C 1.099 177.750 176.600 0.086 0.000 1.029 677 E CA -0.054 56.376 56.400 0.050 0.000 0.865 677 E CB -0.317 29.407 29.700 0.041 0.000 0.833 677 E HN 0.378 nan 8.360 nan 0.000 0.510 678 M N 1.539 121.214 119.600 0.125 0.000 2.228 678 M HA -0.016 4.454 4.480 -0.017 0.000 0.351 678 M C -0.027 176.369 176.300 0.160 0.000 1.233 678 M CA 0.360 55.736 55.300 0.126 0.000 1.129 678 M CB 0.578 33.261 32.600 0.138 0.000 1.604 678 M HN -0.186 nan 8.290 nan 0.000 0.457 679 Q N 5.256 125.095 119.800 0.065 0.000 2.333 679 Q HA 0.393 4.722 4.340 -0.017 0.000 0.265 679 Q C -1.517 174.484 176.000 0.001 0.000 0.989 679 Q CA -0.647 55.172 55.803 0.028 0.000 0.842 679 Q CB 1.170 29.913 28.738 0.009 0.000 1.262 679 Q HN 0.808 nan 8.270 nan 0.000 0.451 680 I N 5.513 126.076 120.570 -0.011 0.000 2.329 680 I HA -0.054 4.106 4.170 -0.017 0.000 0.295 680 I C 0.966 177.069 176.117 -0.023 0.000 1.109 680 I CA -0.116 61.175 61.300 -0.015 0.000 1.297 680 I CB 0.566 38.555 38.000 -0.018 0.000 1.433 680 I HN 0.705 nan 8.210 nan 0.000 0.509 681 L N 6.914 128.119 121.223 -0.031 0.000 2.131 681 L HA 0.308 4.637 4.340 -0.017 0.000 0.206 681 L C 0.866 177.729 176.870 -0.012 0.000 1.087 681 L CA 1.125 55.949 54.840 -0.027 0.000 0.767 681 L CB -0.133 41.899 42.059 -0.045 0.000 0.917 681 L HN 0.653 nan 8.230 nan 0.000 0.441 682 A N -2.468 120.349 122.820 -0.006 0.000 2.555 682 A HA 0.420 4.729 4.320 -0.017 0.000 0.297 682 A C 0.271 177.874 177.584 0.031 0.000 1.060 682 A CA 0.129 52.175 52.037 0.015 0.000 0.710 682 A CB 0.427 19.446 19.000 0.032 0.000 1.282 682 A HN -0.120 nan 8.150 nan 0.000 0.399 683 V N 1.439 121.371 119.914 0.030 0.000 2.626 683 V HA 0.043 4.152 4.120 -0.017 0.000 0.252 683 V C 0.989 177.128 176.094 0.075 0.000 1.067 683 V CA 2.646 64.969 62.300 0.038 0.000 1.081 683 V CB 0.195 32.027 31.823 0.014 0.000 0.686 683 V HN 1.197 nan 8.190 nan 0.000 0.468 684 S N -0.428 115.320 115.700 0.079 0.000 2.640 684 S HA 0.614 5.073 4.470 -0.017 0.000 0.320 684 S C 0.481 175.158 174.600 0.128 0.000 1.097 684 S CA -0.028 58.240 58.200 0.112 0.000 1.092 684 S CB 1.175 64.430 63.200 0.092 0.000 0.988 684 S HN 0.490 nan 8.310 nan 0.000 0.470 685 G N 3.168 112.081 108.800 0.189 0.000 3.609 685 G HA2 0.203 4.153 3.960 -0.017 0.000 0.280 685 G HA3 0.203 4.153 3.960 -0.017 0.000 0.280 685 G C 0.396 175.471 174.900 0.292 0.000 1.155 685 G CA -0.611 44.641 45.100 0.254 0.000 0.876 685 G HN 0.819 nan 8.290 nan 0.000 0.535 686 N N -1.459 117.363 118.700 0.204 0.000 2.753 686 N HA -0.236 4.494 4.740 -0.017 0.000 0.251 686 N C 0.349 175.971 175.510 0.187 0.000 1.097 686 N CA 0.791 53.934 53.050 0.156 0.000 0.786 686 N CB -1.527 37.027 38.487 0.111 0.000 1.137 686 N HN 0.525 nan 8.380 nan 0.000 0.566 687 Y N -0.333 120.012 120.300 0.074 0.000 2.457 687 Y HA 0.220 4.760 4.550 -0.017 0.000 0.263 687 Y C 1.723 177.625 175.900 0.004 0.000 1.164 687 Y CA -0.093 58.016 58.100 0.016 0.000 1.274 687 Y CB 0.008 38.513 38.460 0.076 0.000 1.097 687 Y HN 0.365 nan 8.280 nan 0.000 0.523 688 C N -0.879 118.452 119.300 0.051 0.000 2.462 688 C HA -0.046 4.403 4.460 -0.017 0.000 0.278 688 C C 1.187 176.136 174.990 -0.068 0.000 1.253 688 C CA 0.982 60.006 59.018 0.010 0.000 1.713 688 C CB -1.196 26.585 27.740 0.069 0.000 2.049 688 C HN 0.311 nan 8.230 nan 0.000 0.477 689 T N 0.878 115.403 114.554 -0.050 0.000 2.824 689 T HA 0.410 4.749 4.350 -0.017 0.000 0.280 689 T C -1.024 173.691 174.700 0.025 0.000 0.995 689 T CA 0.093 62.192 62.100 -0.000 0.000 1.009 689 T CB 1.446 70.308 68.868 -0.010 0.000 0.955 689 T HN 0.332 nan 8.240 nan 0.000 0.452 690 D N 1.747 122.172 120.400 0.042 0.000 2.256 690 D HA 0.330 4.959 4.640 -0.017 0.000 0.240 690 D C 0.052 176.377 176.300 0.042 0.000 1.062 690 D CA -0.531 53.496 54.000 0.046 0.000 0.832 690 D CB 0.517 41.349 40.800 0.053 0.000 1.135 690 D HN 0.490 nan 8.370 nan 0.000 0.484 691 K N 0.795 121.220 120.400 0.041 0.000 3.209 691 K HA -0.237 4.073 4.320 -0.017 0.000 0.289 691 K C -0.631 175.984 176.600 0.025 0.000 1.191 691 K CA 0.806 57.114 56.287 0.035 0.000 0.851 691 K CB -0.935 31.588 32.500 0.037 0.000 1.242 691 K HN 0.347 nan 8.250 nan 0.000 0.480 692 K N 0.020 120.434 120.400 0.023 0.000 2.469 692 K HA 0.359 4.669 4.320 -0.017 0.000 0.254 692 K C -2.727 173.878 176.600 0.008 0.000 0.939 692 K CA -2.035 54.260 56.287 0.014 0.000 0.812 692 K CB 1.513 34.023 32.500 0.018 0.000 1.301 692 K HN -0.237 nan 8.250 nan 0.000 0.433 693 P HA 0.228 nan 4.420 nan 0.000 0.267 693 P C -1.392 175.905 177.300 -0.004 0.000 1.205 693 P CA -0.313 62.779 63.100 -0.013 0.000 0.765 693 P CB 0.958 32.636 31.700 -0.037 0.000 0.828 694 A N 2.486 125.312 122.820 0.009 0.000 2.513 694 A HA 0.565 4.875 4.320 -0.017 0.000 0.296 694 A C 0.872 178.488 177.584 0.054 0.000 1.052 694 A CA -0.139 51.907 52.037 0.017 0.000 0.714 694 A CB 1.216 20.217 19.000 0.002 0.000 1.279 694 A HN 0.387 nan 8.150 nan 0.000 0.397 695 A N 1.822 124.678 122.820 0.061 0.000 2.019 695 A HA -0.039 4.270 4.320 -0.017 0.000 0.219 695 A C 1.754 179.427 177.584 0.147 0.000 1.164 695 A CA 1.756 53.873 52.037 0.132 0.000 0.644 695 A CB -0.557 18.508 19.000 0.109 0.000 0.805 695 A HN 1.208 nan 8.150 nan 0.000 0.449 696 I N -0.181 120.418 120.570 0.050 0.000 2.286 696 I HA -0.270 3.889 4.170 -0.017 0.000 0.248 696 I C 1.794 177.916 176.117 0.007 0.000 1.115 696 I CA 1.526 62.819 61.300 -0.012 0.000 1.392 696 I CB -0.148 37.727 38.000 -0.208 0.000 1.065 696 I HN 0.283 nan 8.210 nan 0.000 0.418 697 N N 0.371 119.095 118.700 0.040 0.000 2.188 697 N HA -0.239 4.491 4.740 -0.017 0.000 0.184 697 N C 1.458 177.052 175.510 0.139 0.000 1.018 697 N CA 1.329 54.419 53.050 0.067 0.000 0.858 697 N CB -0.586 37.948 38.487 0.079 0.000 0.989 697 N HN 0.607 nan 8.380 nan 0.000 0.426 698 W N 1.318 122.617 121.300 -0.002 0.000 2.388 698 W HA -0.040 4.609 4.660 -0.018 0.000 0.294 698 W C 1.316 177.844 176.519 0.015 0.000 1.212 698 W CA 0.805 58.160 57.345 0.017 0.000 1.271 698 W CB -0.034 29.447 29.460 0.035 0.000 1.126 698 W HN -0.003 nan 8.180 nan 0.000 0.535 699 I N 0.272 120.851 120.570 0.015 0.000 2.628 699 I HA -0.157 4.003 4.170 -0.017 0.000 0.255 699 I C 2.129 178.190 176.117 -0.094 0.000 1.119 699 I CA 0.878 62.126 61.300 -0.087 0.000 1.448 699 I CB -0.363 37.660 38.000 0.038 0.000 1.133 699 I HN -0.239 nan 8.210 nan 0.000 0.438 700 E N 0.978 121.157 120.200 -0.035 0.000 2.340 700 E HA 0.223 4.562 4.350 -0.017 0.000 0.194 700 E C 1.008 177.583 176.600 -0.042 0.000 0.996 700 E CA 0.625 57.011 56.400 -0.023 0.000 0.869 700 E CB 0.159 29.879 29.700 0.034 0.000 0.835 700 E HN 0.372 nan 8.360 nan 0.000 0.493 701 G N 1.550 110.321 108.800 -0.049 0.000 2.758 701 G HA2 -0.227 3.722 3.960 -0.017 0.000 0.686 701 G HA3 -0.227 3.722 3.960 -0.017 0.000 0.686 701 G C -0.521 174.374 174.900 -0.008 0.000 1.389 701 G CA -0.148 44.930 45.100 -0.038 0.000 0.845 701 G HN 0.185 nan 8.290 nan 0.000 0.572 702 R N 0.389 120.894 120.500 0.007 0.000 2.563 702 R HA 0.564 4.893 4.340 -0.017 0.000 0.262 702 R C 0.907 177.225 176.300 0.030 0.000 1.128 702 R CA 0.731 56.843 56.100 0.020 0.000 0.969 702 R CB 1.056 31.371 30.300 0.025 0.000 1.251 702 R HN 2.825 nan 8.270 nan 0.000 0.442 703 G N 3.543 112.361 108.800 0.030 0.000 2.536 703 G HA2 -0.280 3.669 3.960 -0.017 0.000 0.280 703 G HA3 -0.280 3.669 3.960 -0.017 0.000 0.280 703 G C -1.134 173.774 174.900 0.014 0.000 1.152 703 G CA -0.028 45.088 45.100 0.026 0.000 0.970 703 G HN 0.471 nan 8.290 nan 0.000 0.549 704 K N 1.242 121.651 120.400 0.014 0.000 2.211 704 K HA 0.585 4.894 4.320 -0.017 0.000 0.275 704 K C -0.480 176.121 176.600 0.002 0.000 1.024 704 K CA -0.312 55.977 56.287 0.002 0.000 0.887 704 K CB 1.672 34.171 32.500 -0.001 0.000 1.084 704 K HN 0.422 nan 8.250 nan 0.000 0.463 705 S N 1.683 117.375 115.700 -0.014 0.000 2.499 705 S HA 0.468 4.927 4.470 -0.017 0.000 0.279 705 S C -0.042 174.543 174.600 -0.025 0.000 1.219 705 S CA -0.778 57.405 58.200 -0.028 0.000 1.062 705 S CB 1.023 64.192 63.200 -0.053 0.000 0.978 705 S HN 0.306 nan 8.310 nan 0.000 0.489 706 V N 3.006 122.907 119.914 -0.021 0.000 3.007 706 V HA 0.689 4.798 4.120 -0.017 0.000 0.311 706 V C -0.577 175.507 176.094 -0.016 0.000 1.120 706 V CA -0.774 61.517 62.300 -0.016 0.000 0.980 706 V CB 2.092 33.910 31.823 -0.008 0.000 1.033 706 V HN 0.600 nan 8.190 nan 0.000 0.429 707 V N 2.616 122.523 119.914 -0.011 0.000 2.789 707 V HA 0.788 4.897 4.120 -0.017 0.000 0.311 707 V C -1.031 175.062 176.094 -0.001 0.000 1.073 707 V CA -0.202 62.094 62.300 -0.005 0.000 0.921 707 V CB 1.896 33.717 31.823 -0.003 0.000 1.009 707 V HN 1.142 nan 8.190 nan 0.000 0.426 708 C N 5.550 124.846 119.300 -0.006 0.000 2.898 708 C HA 0.943 5.392 4.460 -0.017 0.000 0.304 708 C C -0.941 174.029 174.990 -0.035 0.000 1.237 708 C CA -0.058 58.953 59.018 -0.011 0.000 1.529 708 C CB 1.517 29.248 27.740 -0.016 0.000 2.021 708 C HN 1.110 nan 8.230 nan 0.000 0.474 709 E N 2.875 123.053 120.200 -0.036 0.000 2.412 709 E HA 0.808 5.148 4.350 -0.017 0.000 0.279 709 E C -1.377 175.182 176.600 -0.068 0.000 0.984 709 E CA -0.750 55.590 56.400 -0.100 0.000 0.788 709 E CB 1.821 31.515 29.700 -0.010 0.000 1.277 709 E HN 1.128 nan 8.360 nan 0.000 0.455 710 A N 0.919 123.658 122.820 -0.135 0.000 2.608 710 A HA 0.591 4.900 4.320 -0.017 0.000 0.292 710 A C -1.630 175.940 177.584 -0.023 0.000 1.066 710 A CA -0.706 51.307 52.037 -0.040 0.000 0.676 710 A CB 1.864 20.845 19.000 -0.031 0.000 1.277 710 A HN 0.381 nan 8.150 nan 0.000 0.413 711 V N 2.317 122.264 119.914 0.054 0.000 2.448 711 V HA 0.458 4.568 4.120 -0.017 0.000 0.295 711 V C -0.797 175.325 176.094 0.048 0.000 1.025 711 V CA -0.480 61.871 62.300 0.086 0.000 0.859 711 V CB 1.411 33.309 31.823 0.126 0.000 0.988 711 V HN 0.632 nan 8.190 nan 0.000 0.431 712 I N 6.360 126.953 120.570 0.039 0.000 2.328 712 I HA 0.413 4.572 4.170 -0.017 0.000 0.287 712 I C -2.381 173.756 176.117 0.033 0.000 1.012 712 I CA -2.922 58.395 61.300 0.028 0.000 1.195 712 I CB 1.170 39.181 38.000 0.018 0.000 1.350 712 I HN 0.340 nan 8.210 nan 0.000 0.464 713 P HA 0.016 nan 4.420 nan 0.000 0.266 713 P C 0.807 178.121 177.300 0.025 0.000 1.193 713 P CA 0.169 63.286 63.100 0.028 0.000 0.770 713 P CB 0.862 32.576 31.700 0.023 0.000 0.836 714 A N 3.789 126.623 122.820 0.024 0.000 1.917 714 A HA -0.262 4.048 4.320 -0.017 0.000 0.219 714 A C 2.100 179.695 177.584 0.019 0.000 1.182 714 A CA 1.884 53.934 52.037 0.021 0.000 0.633 714 A CB -1.119 17.892 19.000 0.019 0.000 0.819 714 A HN 0.590 nan 8.150 nan 0.000 0.448 715 K N -0.377 120.034 120.400 0.018 0.000 2.063 715 K HA -0.124 4.185 4.320 -0.017 0.000 0.208 715 K C 1.796 178.407 176.600 0.017 0.000 1.048 715 K CA 1.764 58.061 56.287 0.016 0.000 0.928 715 K CB -0.270 32.239 32.500 0.014 0.000 0.713 715 K HN 0.277 nan 8.250 nan 0.000 0.442 716 V N 0.686 120.611 119.914 0.018 0.000 2.427 716 V HA -0.191 3.919 4.120 -0.017 0.000 0.248 716 V C 2.263 178.370 176.094 0.021 0.000 1.051 716 V CA 1.279 63.590 62.300 0.019 0.000 1.048 716 V CB -0.036 31.798 31.823 0.019 0.000 0.666 716 V HN 0.147 nan 8.190 nan 0.000 0.456 717 V N -0.256 119.671 119.914 0.021 0.000 2.407 717 V HA -0.247 3.862 4.120 -0.017 0.000 0.248 717 V C 2.557 178.666 176.094 0.026 0.000 1.055 717 V CA 2.009 64.323 62.300 0.022 0.000 1.049 717 V CB -0.742 31.093 31.823 0.021 0.000 0.662 717 V HN 0.447 nan 8.190 nan 0.000 0.455 718 R N -0.292 120.223 120.500 0.024 0.000 2.057 718 R HA -0.101 4.229 4.340 -0.017 0.000 0.229 718 R C 2.370 178.687 176.300 0.028 0.000 1.136 718 R CA 1.695 57.810 56.100 0.026 0.000 0.952 718 R CB -0.124 30.189 30.300 0.022 0.000 0.848 718 R HN 0.603 nan 8.270 nan 0.000 0.430 719 E N -0.642 119.572 120.200 0.022 0.000 2.140 719 E HA -0.058 4.282 4.350 -0.017 0.000 0.191 719 E C 1.896 178.507 176.600 0.017 0.000 0.973 719 E CA 0.789 57.199 56.400 0.018 0.000 0.829 719 E CB 0.394 30.102 29.700 0.013 0.000 0.781 719 E HN 0.094 nan 8.360 nan 0.000 0.466 720 V N 1.083 121.010 119.914 0.020 0.000 2.426 720 V HA -0.085 4.025 4.120 -0.017 0.000 0.242 720 V C 2.000 178.111 176.094 0.029 0.000 1.036 720 V CA 1.044 63.356 62.300 0.021 0.000 1.044 720 V CB -0.091 31.744 31.823 0.020 0.000 0.688 720 V HN 0.200 nan 8.190 nan 0.000 0.462 721 L N -0.278 120.966 121.223 0.034 0.000 2.567 721 L HA 0.186 4.516 4.340 -0.017 0.000 0.225 721 L C 0.662 177.574 176.870 0.069 0.000 1.119 721 L CA 0.067 54.933 54.840 0.044 0.000 0.871 721 L CB -0.101 41.978 42.059 0.032 0.000 1.036 721 L HN 0.259 nan 8.230 nan 0.000 0.459 722 K N 0.625 121.067 120.400 0.071 0.000 3.071 722 K HA -0.183 4.127 4.320 -0.017 0.000 0.265 722 K C 0.146 176.814 176.600 0.113 0.000 1.060 722 K CA 0.989 57.343 56.287 0.113 0.000 0.767 722 K CB -2.333 30.273 32.500 0.177 0.000 1.241 722 K HN 0.467 nan 8.250 nan 0.000 0.486 723 T N -1.558 113.030 114.554 0.056 0.000 2.612 723 T HA 0.587 4.926 4.350 -0.017 0.000 0.296 723 T C -1.111 173.599 174.700 0.018 0.000 1.148 723 T CA 0.324 62.438 62.100 0.024 0.000 1.077 723 T CB 1.743 70.612 68.868 0.002 0.000 1.591 723 T HN 0.284 nan 8.240 nan 0.000 0.479 724 T N -1.182 113.377 114.554 0.007 0.000 2.930 724 T HA 0.489 4.829 4.350 -0.017 0.000 0.290 724 T C 1.064 175.770 174.700 0.009 0.000 1.052 724 T CA -0.241 61.865 62.100 0.010 0.000 1.017 724 T CB 1.087 69.960 68.868 0.007 0.000 1.137 724 T HN 0.456 nan 8.240 nan 0.000 0.511 725 T N 0.409 114.971 114.554 0.014 0.000 2.746 725 T HA -0.097 4.243 4.350 -0.017 0.000 0.267 725 T C 1.655 176.364 174.700 0.015 0.000 1.039 725 T CA 1.650 63.760 62.100 0.017 0.000 1.142 725 T CB -0.354 68.528 68.868 0.024 0.000 0.866 725 T HN 0.793 nan 8.240 nan 0.000 0.444 726 E N 0.562 120.769 120.200 0.011 0.000 2.077 726 E HA -0.127 4.213 4.350 -0.017 0.000 0.193 726 E C 2.404 179.006 176.600 0.003 0.000 0.989 726 E CA 1.011 57.416 56.400 0.008 0.000 0.800 726 E CB -0.143 29.560 29.700 0.006 0.000 0.746 726 E HN 0.482 nan 8.360 nan 0.000 0.452 727 A N 0.731 123.550 122.820 -0.002 0.000 1.930 727 A HA -0.154 4.156 4.320 -0.017 0.000 0.217 727 A C 2.122 179.699 177.584 -0.011 0.000 1.175 727 A CA 1.148 53.179 52.037 -0.011 0.000 0.627 727 A CB -0.274 18.715 19.000 -0.019 0.000 0.815 727 A HN 0.222 nan 8.150 nan 0.000 0.443 728 M N -0.606 118.990 119.600 -0.005 0.000 2.099 728 M HA -0.020 4.450 4.480 -0.017 0.000 0.262 728 M C 2.181 178.482 176.300 0.001 0.000 1.067 728 M CA 1.343 56.640 55.300 -0.005 0.000 1.124 728 M CB -1.073 31.527 32.600 0.000 0.000 1.353 728 M HN 0.403 nan 8.290 nan 0.000 0.410 729 I N -0.024 120.551 120.570 0.009 0.000 2.286 729 I HA -0.288 3.871 4.170 -0.017 0.000 0.248 729 I C 2.461 178.584 176.117 0.011 0.000 1.115 729 I CA 1.286 62.595 61.300 0.016 0.000 1.392 729 I CB -0.394 37.620 38.000 0.023 0.000 1.065 729 I HN 0.387 nan 8.210 nan 0.000 0.418 730 E N 0.646 120.849 120.200 0.004 0.000 2.077 730 E HA -0.188 4.152 4.350 -0.017 0.000 0.193 730 E C 2.266 178.864 176.600 -0.002 0.000 0.989 730 E CA 1.405 57.805 56.400 0.001 0.000 0.800 730 E CB 0.169 29.866 29.700 -0.004 0.000 0.746 730 E HN 0.263 nan 8.360 nan 0.000 0.452 731 V N 1.103 121.012 119.914 -0.008 0.000 2.453 731 V HA -0.187 3.923 4.120 -0.017 0.000 0.247 731 V C 2.111 178.202 176.094 -0.006 0.000 1.048 731 V CA 1.831 64.123 62.300 -0.013 0.000 1.049 731 V CB -0.682 31.125 31.823 -0.026 0.000 0.672 731 V HN 0.326 nan 8.190 nan 0.000 0.457 732 N N 0.291 118.991 118.700 0.001 0.000 2.142 732 N HA -0.101 4.629 4.740 -0.017 0.000 0.186 732 N C 1.648 177.172 175.510 0.023 0.000 1.023 732 N CA 1.416 54.473 53.050 0.012 0.000 0.852 732 N CB -0.172 38.324 38.487 0.015 0.000 0.998 732 N HN 0.457 nan 8.380 nan 0.000 0.424 733 I N 0.193 120.775 120.570 0.020 0.000 2.202 733 I HA -0.195 3.965 4.170 -0.017 0.000 0.242 733 I C 1.380 177.512 176.117 0.025 0.000 1.091 733 I CA 0.901 62.215 61.300 0.024 0.000 1.368 733 I CB -0.208 37.803 38.000 0.018 0.000 1.058 733 I HN 0.246 nan 8.210 nan 0.000 0.410 734 N N 0.253 118.962 118.700 0.015 0.000 2.422 734 N HA -0.072 4.658 4.740 -0.017 0.000 0.181 734 N C 1.570 177.085 175.510 0.009 0.000 1.080 734 N CA 0.552 53.609 53.050 0.011 0.000 0.893 734 N CB 0.433 38.922 38.487 0.003 0.000 0.973 734 N HN 0.442 nan 8.380 nan 0.000 0.456 735 K N 0.787 121.193 120.400 0.009 0.000 2.214 735 K HA 0.131 4.441 4.320 -0.017 0.000 0.210 735 K C 1.072 177.683 176.600 0.018 0.000 1.036 735 K CA 0.210 56.497 56.287 0.000 0.000 0.958 735 K CB 0.210 32.701 32.500 -0.015 0.000 0.973 735 K HN -0.164 nan 8.250 nan 0.000 0.466 736 N N 0.939 119.660 118.700 0.035 0.000 2.396 736 N HA -0.022 4.707 4.740 -0.017 0.000 0.180 736 N C 1.684 177.297 175.510 0.172 0.000 1.028 736 N CA 0.857 53.952 53.050 0.075 0.000 0.893 736 N CB 0.150 38.681 38.487 0.072 0.000 0.967 736 N HN 0.243 nan 8.380 nan 0.000 0.440 737 L N -0.994 120.311 121.223 0.137 0.000 2.379 737 L HA 0.144 4.474 4.340 -0.017 0.000 0.190 737 L C 1.992 178.953 176.870 0.152 0.000 1.111 737 L CA 0.274 55.214 54.840 0.168 0.000 0.820 737 L CB -0.477 41.620 42.059 0.064 0.000 1.046 737 L HN -0.159 nan 8.230 nan 0.000 0.485 738 V N 0.508 120.470 119.914 0.079 0.000 2.379 738 V HA -0.097 4.012 4.120 -0.017 0.000 0.245 738 V C 2.595 178.716 176.094 0.044 0.000 1.044 738 V CA 1.927 64.261 62.300 0.056 0.000 1.036 738 V CB -1.220 30.622 31.823 0.030 0.000 0.664 738 V HN 0.555 nan 8.190 nan 0.000 0.453 739 G N -0.205 108.613 108.800 0.029 0.000 2.446 739 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.217 739 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.217 739 G C 1.834 176.723 174.900 -0.019 0.000 1.168 739 G CA 1.256 46.356 45.100 0.001 0.000 0.771 739 G HN 0.509 nan 8.290 nan 0.000 0.551 740 S N 0.962 116.649 115.700 -0.021 0.000 2.402 740 S HA 0.059 4.518 4.470 -0.017 0.000 0.229 740 S C 2.717 177.262 174.600 -0.092 0.000 1.021 740 S CA 1.051 59.172 58.200 -0.133 0.000 0.974 740 S CB -0.248 62.776 63.200 -0.293 0.000 0.800 740 S HN 0.594 nan 8.310 nan 0.000 0.484 741 A N 1.748 124.610 122.820 0.070 0.000 1.898 741 A HA -0.036 4.274 4.320 -0.017 0.000 0.216 741 A C 2.048 179.645 177.584 0.023 0.000 1.181 741 A CA 1.265 53.361 52.037 0.099 0.000 0.620 741 A CB -0.466 18.613 19.000 0.131 0.000 0.819 741 A HN 0.349 nan 8.150 nan 0.000 0.442 742 M N -0.296 119.308 119.600 0.008 0.000 2.229 742 M HA -0.010 4.460 4.480 -0.017 0.000 0.264 742 M C 2.216 178.500 176.300 -0.026 0.000 1.063 742 M CA 1.236 56.532 55.300 -0.007 0.000 1.114 742 M CB -1.459 31.136 32.600 -0.007 0.000 1.387 742 M HN 0.468 nan 8.290 nan 0.000 0.420 743 A N -0.702 122.089 122.820 -0.048 0.000 2.208 743 A HA 0.406 4.716 4.320 -0.017 0.000 0.209 743 A C 1.509 179.045 177.584 -0.079 0.000 1.161 743 A CA 0.818 52.815 52.037 -0.067 0.000 0.782 743 A CB -0.763 18.183 19.000 -0.089 0.000 0.816 743 A HN 0.628 nan 8.150 nan 0.000 0.477 744 G N -0.206 108.549 108.800 -0.074 0.000 2.256 744 G HA2 -0.160 3.789 3.960 -0.017 0.000 0.272 744 G HA3 -0.160 3.789 3.960 -0.017 0.000 0.272 744 G C 0.162 174.986 174.900 -0.126 0.000 1.076 744 G CA 0.529 45.586 45.100 -0.073 0.000 0.882 744 G HN 1.107 nan 8.290 nan 0.000 0.497 745 S N -0.425 115.150 115.700 -0.208 0.000 2.525 745 S HA 0.729 5.189 4.470 -0.017 0.000 0.278 745 S C 0.479 174.846 174.600 -0.387 0.000 1.234 745 S CA -0.859 57.132 58.200 -0.349 0.000 1.058 745 S CB 0.402 63.274 63.200 -0.546 0.000 0.983 745 S HN 0.404 nan 8.310 nan 0.000 0.495 746 I N 4.379 124.730 120.570 -0.364 0.000 2.354 746 I HA 0.393 4.552 4.170 -0.017 0.000 0.286 746 I C 1.327 177.053 176.117 -0.652 0.000 1.007 746 I CA 0.149 61.205 61.300 -0.407 0.000 1.167 746 I CB 0.203 38.069 38.000 -0.223 0.000 1.320 746 I HN 1.040 nan 8.210 nan 0.000 0.458 747 G N 4.875 113.006 108.800 -1.115 0.000 2.176 747 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.253 747 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.253 747 G C 0.800 175.262 174.900 -0.729 0.000 0.979 747 G CA 0.056 44.303 45.100 -1.422 0.000 0.641 747 G HN 0.932 nan 8.290 nan 0.000 0.530 748 G N -0.227 108.131 108.800 -0.738 0.000 4.125 748 G HA2 0.483 4.433 3.960 -0.017 0.000 0.301 748 G HA3 0.483 4.433 3.960 -0.017 0.000 0.301 748 G C 0.107 174.707 174.900 -0.500 0.000 1.273 748 G CA -0.465 44.342 45.100 -0.488 0.000 1.095 748 G HN 0.413 nan 8.290 nan 0.000 0.582 749 Y N 1.634 121.841 120.300 -0.155 0.000 2.903 749 Y HA 0.256 4.796 4.550 -0.018 0.000 0.387 749 Y C 0.704 176.598 175.900 -0.009 0.000 1.189 749 Y CA -0.870 57.192 58.100 -0.062 0.000 1.856 749 Y CB -0.402 38.046 38.460 -0.021 0.000 1.917 749 Y HN 0.553 nan 8.280 nan 0.000 0.448 750 N N -1.894 116.835 118.700 0.048 0.000 2.934 750 N HA 0.652 5.382 4.740 -0.017 0.000 0.253 750 N C 0.090 175.608 175.510 0.014 0.000 1.466 750 N CA -0.530 52.551 53.050 0.053 0.000 0.858 750 N CB 0.734 39.262 38.487 0.069 0.000 1.459 750 N HN -0.037 nan 8.380 nan 0.000 0.532 751 A N -0.349 122.483 122.820 0.020 0.000 1.850 751 A HA 0.059 4.369 4.320 -0.017 0.000 0.212 751 A C 0.755 178.363 177.584 0.040 0.000 1.208 751 A CA 1.579 53.595 52.037 -0.034 0.000 0.609 751 A CB -0.952 17.964 19.000 -0.142 0.000 0.860 751 A HN 0.970 nan 8.150 nan 0.000 0.448 752 H N -4.866 114.188 119.070 -0.026 0.000 3.407 752 H HA 0.613 5.159 4.556 -0.016 0.000 0.222 752 H C 0.763 176.069 175.328 -0.036 0.000 1.357 752 H CA 0.013 56.041 56.048 -0.033 0.000 1.145 752 H CB -0.236 29.509 29.762 -0.028 0.000 2.622 752 H HN 0.289 nan 8.280 nan 0.000 0.556 753 A N 1.305 124.173 122.820 0.080 0.000 1.986 753 A HA -0.167 4.143 4.320 -0.017 0.000 0.220 753 A C 2.541 180.067 177.584 -0.098 0.000 1.171 753 A CA 2.041 54.066 52.037 -0.019 0.000 0.640 753 A CB -0.745 18.260 19.000 0.008 0.000 0.811 753 A HN 0.743 nan 8.150 nan 0.000 0.451 754 A N -0.089 122.682 122.820 -0.081 0.000 1.972 754 A HA -0.190 4.120 4.320 -0.017 0.000 0.219 754 A C 1.935 179.434 177.584 -0.141 0.000 1.169 754 A CA 1.752 53.721 52.037 -0.114 0.000 0.635 754 A CB -0.578 18.375 19.000 -0.078 0.000 0.810 754 A HN 0.548 nan 8.150 nan 0.000 0.446 755 N N -0.045 118.559 118.700 -0.159 0.000 2.084 755 N HA -0.126 4.604 4.740 -0.017 0.000 0.190 755 N C 1.461 176.851 175.510 -0.199 0.000 1.030 755 N CA 1.621 54.557 53.050 -0.190 0.000 0.849 755 N CB -0.396 37.916 38.487 -0.293 0.000 1.012 755 N HN 0.445 nan 8.380 nan 0.000 0.423 756 I N 0.112 120.537 120.570 -0.242 0.000 2.286 756 I HA -0.127 4.032 4.170 -0.017 0.000 0.245 756 I C 2.180 178.214 176.117 -0.139 0.000 1.104 756 I CA 0.452 61.648 61.300 -0.174 0.000 1.397 756 I CB -0.410 37.491 38.000 -0.165 0.000 1.072 756 I HN -0.126 nan 8.210 nan 0.000 0.417 757 V N 0.220 120.017 119.914 -0.194 0.000 2.287 757 V HA -0.329 3.781 4.120 -0.017 0.000 0.248 757 V C 2.465 178.327 176.094 -0.385 0.000 1.053 757 V CA 2.530 64.629 62.300 -0.335 0.000 1.027 757 V CB -1.109 30.445 31.823 -0.448 0.000 0.646 757 V HN 0.461 nan 8.190 nan 0.000 0.447 758 T N 0.194 114.594 114.554 -0.257 0.000 2.777 758 T HA -0.127 4.212 4.350 -0.017 0.000 0.266 758 T C 2.053 176.739 174.700 -0.023 0.000 1.040 758 T CA 1.573 63.589 62.100 -0.140 0.000 1.141 758 T CB -0.419 68.389 68.868 -0.100 0.000 0.868 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 1.074 123.872 122.820 -0.036 0.000 1.902 759 A HA 0.001 4.311 4.320 -0.017 0.000 0.217 759 A C 2.278 179.887 177.584 0.043 0.000 1.181 759 A CA 1.184 53.220 52.037 -0.001 0.000 0.623 759 A CB -0.741 18.244 19.000 -0.025 0.000 0.818 759 A HN 0.522 nan 8.150 nan 0.000 0.443 760 I N -2.008 118.599 120.570 0.061 0.000 2.315 760 I HA -0.223 3.937 4.170 -0.017 0.000 0.248 760 I C 2.327 178.565 176.117 0.203 0.000 1.117 760 I CA 1.075 62.444 61.300 0.114 0.000 1.404 760 I CB -0.349 37.722 38.000 0.119 0.000 1.071 760 I HN 0.323 nan 8.210 nan 0.000 0.419 761 Y N 0.801 121.090 120.300 -0.019 0.000 2.200 761 Y HA -0.169 4.373 4.550 -0.013 0.000 0.290 761 Y C 2.407 178.304 175.900 -0.005 0.000 1.137 761 Y CA 1.125 59.218 58.100 -0.012 0.000 1.163 761 Y CB -0.612 37.842 38.460 -0.010 0.000 0.988 761 Y HN 0.080 nan 8.280 nan 0.000 0.518 762 I N -0.803 119.861 120.570 0.158 0.000 2.252 762 I HA -0.273 3.887 4.170 -0.017 0.000 0.245 762 I C 2.511 178.661 176.117 0.056 0.000 1.102 762 I CA 1.153 62.505 61.300 0.086 0.000 1.385 762 I CB -0.553 37.486 38.000 0.066 0.000 1.064 762 I HN 0.108 nan 8.210 nan 0.000 0.414 763 A N -0.607 122.245 122.820 0.053 0.000 1.969 763 A HA -0.188 4.121 4.320 -0.017 0.000 0.218 763 A C 2.007 179.603 177.584 0.020 0.000 1.169 763 A CA 1.424 53.482 52.037 0.034 0.000 0.635 763 A CB -0.823 18.198 19.000 0.033 0.000 0.810 763 A HN 0.568 nan 8.150 nan 0.000 0.445 764 C N -0.870 118.437 119.300 0.013 0.000 2.778 764 C HA 0.517 4.966 4.460 -0.017 0.000 0.294 764 C C 1.712 176.674 174.990 -0.047 0.000 1.331 764 C CA -0.177 58.830 59.018 -0.019 0.000 1.741 764 C CB -1.111 26.608 27.740 -0.033 0.000 2.106 764 C HN 1.040 nan 8.230 nan 0.000 0.603 765 G N 1.430 110.214 108.800 -0.027 0.000 2.179 765 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.257 765 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.257 765 G C 0.023 174.882 174.900 -0.067 0.000 1.010 765 G CA 0.110 45.191 45.100 -0.031 0.000 0.736 765 G HN 0.532 nan 8.290 nan 0.000 0.513 766 Q N 0.106 119.835 119.800 -0.118 0.000 2.318 766 Q HA 0.324 4.653 4.340 -0.017 0.000 0.222 766 Q C 0.030 175.991 176.000 -0.065 0.000 1.003 766 Q CA -0.595 55.079 55.803 -0.215 0.000 0.936 766 Q CB 0.557 28.903 28.738 -0.654 0.000 1.204 766 Q HN 0.318 nan 8.270 nan 0.000 0.524 767 D N 0.316 120.689 120.400 -0.045 0.000 2.359 767 D HA 0.176 4.806 4.640 -0.017 0.000 0.250 767 D C 0.360 176.762 176.300 0.171 0.000 1.264 767 D CA 0.007 54.038 54.000 0.052 0.000 0.911 767 D CB 0.776 41.602 40.800 0.043 0.000 1.056 767 D HN 0.534 nan 8.370 nan 0.000 0.499 768 A N 3.829 126.745 122.820 0.160 0.000 2.067 768 A HA -0.039 4.270 4.320 -0.017 0.000 0.219 768 A C 2.072 179.725 177.584 0.114 0.000 1.158 768 A CA 1.418 53.565 52.037 0.182 0.000 0.661 768 A CB -0.158 18.909 19.000 0.111 0.000 0.801 768 A HN 0.608 nan 8.150 nan 0.000 0.452 769 A N -0.579 122.295 122.820 0.089 0.000 2.015 769 A HA -0.162 4.147 4.320 -0.017 0.000 0.219 769 A C 1.912 179.536 177.584 0.067 0.000 1.163 769 A CA 1.319 53.392 52.037 0.060 0.000 0.646 769 A CB -0.428 18.601 19.000 0.049 0.000 0.806 769 A HN 0.647 nan 8.150 nan 0.000 0.448 770 Q N -0.554 119.315 119.800 0.115 0.000 2.482 770 Q HA -0.097 4.233 4.340 -0.017 0.000 0.209 770 Q C 1.427 177.482 176.000 0.092 0.000 0.961 770 Q CA 0.519 56.399 55.803 0.128 0.000 0.945 770 Q CB -0.262 28.587 28.738 0.185 0.000 1.012 770 Q HN 0.748 nan 8.270 nan 0.000 0.515 771 N N 0.307 119.014 118.700 0.011 0.000 2.272 771 N HA -0.154 4.576 4.740 -0.017 0.000 0.185 771 N C 1.399 176.868 175.510 -0.069 0.000 1.014 771 N CA 0.847 53.821 53.050 -0.126 0.000 0.870 771 N CB 0.021 38.423 38.487 -0.142 0.000 0.975 771 N HN 0.009 nan 8.380 nan 0.000 0.433 772 V N -0.226 119.675 119.914 -0.023 0.000 2.231 772 V HA -0.224 3.886 4.120 -0.017 0.000 0.248 772 V C 2.276 178.365 176.094 -0.009 0.000 1.054 772 V CA 2.258 64.548 62.300 -0.017 0.000 1.015 772 V CB -1.237 30.586 31.823 -0.000 0.000 0.638 772 V HN 0.577 nan 8.190 nan 0.000 0.444 773 G N -1.757 107.053 108.800 0.017 0.000 2.492 773 G HA2 -0.110 3.839 3.960 -0.017 0.000 0.214 773 G HA3 -0.110 3.839 3.960 -0.017 0.000 0.214 773 G C 1.719 176.650 174.900 0.051 0.000 1.147 773 G CA 0.779 45.904 45.100 0.041 0.000 0.809 773 G HN 0.498 nan 8.290 nan 0.000 0.533 774 S N 1.130 116.849 115.700 0.031 0.000 2.447 774 S HA -0.040 4.420 4.470 -0.017 0.000 0.233 774 S C 2.417 177.000 174.600 -0.028 0.000 1.006 774 S CA 1.014 59.228 58.200 0.024 0.000 0.957 774 S CB -0.003 63.212 63.200 0.025 0.000 0.773 774 S HN 0.319 nan 8.310 nan 0.000 0.507 775 S N 1.850 117.518 115.700 -0.053 0.000 2.562 775 S HA 0.113 4.572 4.470 -0.017 0.000 0.221 775 S C 0.436 175.046 174.600 0.016 0.000 0.975 775 S CA -0.169 57.999 58.200 -0.053 0.000 0.918 775 S CB -0.228 62.924 63.200 -0.081 0.000 0.772 775 S HN 0.426 nan 8.310 nan 0.000 0.531 776 N N 1.959 120.703 118.700 0.074 0.000 2.301 776 N HA 0.064 4.793 4.740 -0.017 0.000 0.267 776 N C -0.586 175.098 175.510 0.291 0.000 1.304 776 N CA 0.397 53.559 53.050 0.186 0.000 0.851 776 N CB 0.211 38.913 38.487 0.358 0.000 1.070 776 N HN 0.293 nan 8.380 nan 0.000 0.483 777 C N 3.935 123.414 119.300 0.298 0.000 3.090 777 C HA 0.596 5.046 4.460 -0.017 0.000 0.347 777 C C -0.844 174.358 174.990 0.353 0.000 1.147 777 C CA -0.996 58.201 59.018 0.298 0.000 1.305 777 C CB 0.544 28.370 27.740 0.143 0.000 1.692 777 C HN 0.749 nan 8.230 nan 0.000 0.506 778 I N 4.848 125.651 120.570 0.388 0.000 2.418 778 I HA 0.536 4.695 4.170 -0.017 0.000 0.287 778 I C -0.218 176.004 176.117 0.175 0.000 1.008 778 I CA 0.339 61.838 61.300 0.332 0.000 1.104 778 I CB 1.829 40.068 38.000 0.399 0.000 1.264 778 I HN 0.763 nan 8.210 nan 0.000 0.438 779 T N 8.225 122.860 114.554 0.136 0.000 2.749 779 T HA 0.550 4.890 4.350 -0.017 0.000 0.287 779 T C -0.342 174.393 174.700 0.058 0.000 0.970 779 T CA -0.354 61.789 62.100 0.073 0.000 0.980 779 T CB 0.776 69.679 68.868 0.058 0.000 0.924 779 T HN 0.351 nan 8.240 nan 0.000 0.456 780 L N 3.758 125.000 121.223 0.032 0.000 2.362 780 L HA 0.699 5.028 4.340 -0.017 0.000 0.271 780 L C -0.358 176.523 176.870 0.018 0.000 1.002 780 L CA -0.856 54.008 54.840 0.041 0.000 0.818 780 L CB 1.932 44.032 42.059 0.068 0.000 1.298 780 L HN 0.436 nan 8.230 nan 0.000 0.420 781 M N 2.377 122.006 119.600 0.048 0.000 2.326 781 M HA 0.450 4.920 4.480 -0.017 0.000 0.292 781 M C -1.230 175.134 176.300 0.108 0.000 1.081 781 M CA -0.427 54.906 55.300 0.054 0.000 0.919 781 M CB 2.972 35.585 32.600 0.022 0.000 1.634 781 M HN 0.551 nan 8.290 nan 0.000 0.451 782 E N 0.946 121.254 120.200 0.181 0.000 2.378 782 E HA 0.791 5.130 4.350 -0.017 0.000 0.265 782 E C -0.914 175.759 176.600 0.122 0.000 0.932 782 E CA -1.045 55.441 56.400 0.144 0.000 0.795 782 E CB 2.206 31.996 29.700 0.149 0.000 1.296 782 E HN 0.720 nan 8.360 nan 0.000 0.438 783 A N 0.907 123.770 122.820 0.071 0.000 2.351 783 A HA 0.583 4.893 4.320 -0.017 0.000 0.257 783 A C -0.160 177.453 177.584 0.048 0.000 1.087 783 A CA 0.016 52.086 52.037 0.055 0.000 0.798 783 A CB 1.040 20.058 19.000 0.031 0.000 1.033 783 A HN 0.326 nan 8.150 nan 0.000 0.488 784 S N -1.202 114.525 115.700 0.046 0.000 2.625 784 S HA 0.761 5.220 4.470 -0.017 0.000 0.271 784 S C -0.100 174.514 174.600 0.024 0.000 1.161 784 S CA 0.707 58.926 58.200 0.032 0.000 0.820 784 S CB 1.177 64.423 63.200 0.076 0.000 1.137 784 S HN 2.769 nan 8.310 nan 0.000 0.470 785 G N 2.170 110.977 108.800 0.012 0.000 2.760 785 G HA2 -0.122 3.827 3.960 -0.017 0.000 0.246 785 G HA3 -0.122 3.827 3.960 -0.017 0.000 0.246 785 G C -2.097 172.805 174.900 0.004 0.000 1.359 785 G CA -0.071 45.035 45.100 0.011 0.000 0.861 785 G HN 0.579 nan 8.290 nan 0.000 0.541 786 P HA -0.021 nan 4.420 nan 0.000 0.216 786 P C 1.744 179.045 177.300 0.002 0.000 1.153 786 P CA 2.793 65.893 63.100 0.001 0.000 0.844 786 P CB -0.267 31.435 31.700 0.002 0.000 0.787 787 T N -4.922 109.635 114.554 0.006 0.000 3.144 787 T HA 0.130 4.469 4.350 -0.017 0.000 0.249 787 T C 0.844 175.548 174.700 0.008 0.000 1.089 787 T CA -0.254 61.849 62.100 0.006 0.000 0.989 787 T CB -1.008 67.864 68.868 0.007 0.000 0.992 787 T HN -0.045 nan 8.240 nan 0.000 0.540 788 N N 1.314 120.019 118.700 0.009 0.000 2.725 788 N HA -0.155 4.575 4.740 -0.017 0.000 0.249 788 N C 0.213 175.733 175.510 0.017 0.000 1.103 788 N CA 1.114 54.170 53.050 0.011 0.000 0.707 788 N CB -1.121 37.370 38.487 0.007 0.000 1.043 788 N HN 0.747 nan 8.380 nan 0.000 0.553 789 E N -0.747 119.464 120.200 0.019 0.000 2.511 789 E HA 0.061 4.401 4.350 -0.017 0.000 0.209 789 E C -0.454 176.162 176.600 0.027 0.000 0.986 789 E CA -0.211 56.201 56.400 0.020 0.000 0.974 789 E CB 0.421 30.131 29.700 0.016 0.000 1.030 789 E HN 0.284 nan 8.360 nan 0.000 0.490 790 D N 0.904 121.324 120.400 0.033 0.000 2.283 790 D HA 0.154 4.784 4.640 -0.017 0.000 0.248 790 D C -0.493 175.843 176.300 0.061 0.000 1.072 790 D CA -0.412 53.614 54.000 0.044 0.000 0.929 790 D CB 1.714 42.542 40.800 0.047 0.000 1.182 790 D HN -0.054 nan 8.370 nan 0.000 0.433 791 L N 2.746 124.006 121.223 0.062 0.000 2.264 791 L HA 0.220 4.550 4.340 -0.017 0.000 0.287 791 L C -1.232 175.697 176.870 0.099 0.000 1.039 791 L CA -0.735 54.146 54.840 0.069 0.000 0.829 791 L CB 0.324 42.404 42.059 0.035 0.000 1.211 791 L HN 0.231 nan 8.230 nan 0.000 0.427 792 Y N 6.023 126.330 120.300 0.011 0.000 2.335 792 Y HA 0.527 5.067 4.550 -0.017 0.000 0.331 792 Y C -0.564 175.345 175.900 0.014 0.000 1.094 792 Y CA -0.256 57.851 58.100 0.012 0.000 1.253 792 Y CB 0.841 39.306 38.460 0.009 0.000 1.203 792 Y HN 0.663 nan 8.280 nan 0.000 0.508 793 I N 5.777 125.963 120.570 -0.639 0.000 2.730 793 I HA 0.630 4.789 4.170 -0.017 0.000 0.298 793 I C -1.389 174.325 176.117 -0.671 0.000 1.089 793 I CA -0.411 60.595 61.300 -0.489 0.000 1.041 793 I CB 1.747 39.622 38.000 -0.207 0.000 1.235 793 I HN 0.744 nan 8.210 nan 0.000 0.423 794 S N 5.641 121.110 115.700 -0.385 0.000 2.540 794 S HA 0.658 5.117 4.470 -0.017 0.000 0.275 794 S C -1.335 173.218 174.600 -0.078 0.000 1.123 794 S CA -0.682 57.384 58.200 -0.225 0.000 0.907 794 S CB 1.324 64.438 63.200 -0.143 0.000 1.081 794 S HN 0.697 nan 8.310 nan 0.000 0.476 795 C N 2.442 121.719 119.300 -0.039 0.000 2.408 795 C HA 0.840 5.290 4.460 -0.017 0.000 0.321 795 C C 0.014 175.015 174.990 0.019 0.000 1.245 795 C CA -0.353 58.671 59.018 0.009 0.000 1.523 795 C CB 1.053 28.801 27.740 0.013 0.000 2.178 795 C HN 0.961 nan 8.230 nan 0.000 0.488 796 T N 4.772 119.353 114.554 0.045 0.000 2.786 796 T HA 0.556 4.896 4.350 -0.017 0.000 0.283 796 T C -0.430 174.302 174.700 0.053 0.000 0.992 796 T CA -0.242 61.871 62.100 0.022 0.000 0.954 796 T CB 0.791 69.653 68.868 -0.011 0.000 0.934 796 T HN 0.568 nan 8.240 nan 0.000 0.440 797 M N 5.133 124.750 119.600 0.028 0.000 1.999 797 M HA 0.270 4.740 4.480 -0.017 0.000 0.299 797 M C -1.975 174.332 176.300 0.013 0.000 0.900 797 M CA -2.058 53.280 55.300 0.063 0.000 0.904 797 M CB 2.564 35.200 32.600 0.060 0.000 1.477 797 M HN 0.262 nan 8.290 nan 0.000 0.403 798 P HA 0.004 nan 4.420 nan 0.000 0.241 798 P C 0.137 177.431 177.300 -0.011 0.000 1.191 798 P CA 0.688 63.738 63.100 -0.083 0.000 0.771 798 P CB 0.216 31.769 31.700 -0.246 0.000 0.929 799 S N -1.026 114.703 115.700 0.049 0.000 2.569 799 S HA 0.351 4.811 4.470 -0.017 0.000 0.215 799 S C -0.138 174.509 174.600 0.078 0.000 1.096 799 S CA -0.643 57.595 58.200 0.062 0.000 1.183 799 S CB -1.150 62.102 63.200 0.088 0.000 1.324 799 S HN -0.089 nan 8.310 nan 0.000 0.421 800 I N 2.391 123.005 120.570 0.073 0.000 2.347 800 I HA 0.179 4.339 4.170 -0.017 0.000 0.294 800 I C 0.024 176.207 176.117 0.110 0.000 1.090 800 I CA 0.011 61.378 61.300 0.111 0.000 1.314 800 I CB 0.418 38.475 38.000 0.096 0.000 1.423 800 I HN 0.405 nan 8.210 nan 0.000 0.503 801 E N 7.011 127.303 120.200 0.153 0.000 2.044 801 E HA 0.541 4.881 4.350 -0.017 0.000 0.282 801 E C -0.791 175.832 176.600 0.040 0.000 1.031 801 E CA -0.251 56.207 56.400 0.098 0.000 0.824 801 E CB 1.403 31.167 29.700 0.107 0.000 1.076 801 E HN 0.392 nan 8.360 nan 0.000 0.395 802 I N 1.731 122.279 120.570 -0.036 0.000 2.913 802 I HA 0.681 4.840 4.170 -0.017 0.000 0.302 802 I C -0.822 175.226 176.117 -0.115 0.000 1.246 802 I CA -0.263 60.952 61.300 -0.142 0.000 1.010 802 I CB 2.289 40.223 38.000 -0.110 0.000 1.259 802 I HN 0.473 nan 8.210 nan 0.000 0.434 803 G N 1.437 110.150 108.800 -0.146 0.000 2.698 803 G HA2 0.486 4.436 3.960 -0.017 0.000 0.293 803 G HA3 0.486 4.436 3.960 -0.017 0.000 0.293 803 G C -0.425 174.413 174.900 -0.103 0.000 1.437 803 G CA 0.148 45.185 45.100 -0.105 0.000 0.852 803 G HN 0.647 nan 8.290 nan 0.000 0.499 804 T N -2.531 111.977 114.554 -0.077 0.000 3.084 804 T HA 0.470 4.809 4.350 -0.017 0.000 0.270 804 T C 0.085 174.760 174.700 -0.041 0.000 1.008 804 T CA -0.044 62.020 62.100 -0.060 0.000 0.900 804 T CB 0.284 69.122 68.868 -0.050 0.000 1.084 804 T HN 0.556 nan 8.240 nan 0.000 0.538 805 V N 0.715 120.606 119.914 -0.038 0.000 2.789 805 V HA 0.836 4.946 4.120 -0.017 0.000 0.311 805 V C 0.647 176.732 176.094 -0.016 0.000 1.073 805 V CA -0.064 62.225 62.300 -0.018 0.000 0.921 805 V CB 0.977 32.799 31.823 -0.002 0.000 1.009 805 V HN 0.853 nan 8.190 nan 0.000 0.426 806 G N 2.236 111.031 108.800 -0.008 0.000 2.730 806 G HA2 0.430 4.379 3.960 -0.017 0.000 0.686 806 G HA3 0.430 4.379 3.960 -0.017 0.000 0.686 806 G C 0.525 175.418 174.900 -0.012 0.000 1.343 806 G CA -0.112 44.986 45.100 -0.005 0.000 0.826 806 G HN 2.421 nan 8.290 nan 0.000 0.582 807 G N -0.202 108.595 108.800 -0.004 0.000 2.583 807 G HA2 0.161 4.110 3.960 -0.017 0.000 0.292 807 G HA3 0.161 4.110 3.960 -0.017 0.000 0.292 807 G C 1.930 176.829 174.900 -0.002 0.000 1.203 807 G CA 1.947 47.045 45.100 -0.003 0.000 0.987 807 G HN 2.522 nan 8.290 nan 0.000 0.554 808 G N -0.434 108.362 108.800 -0.006 0.000 2.598 808 G HA2 0.232 4.181 3.960 -0.017 0.000 0.215 808 G HA3 0.232 4.181 3.960 -0.017 0.000 0.215 808 G C 1.782 176.676 174.900 -0.010 0.000 1.131 808 G CA 2.182 47.283 45.100 0.000 0.000 0.785 808 G HN 1.898 nan 8.290 nan 0.000 0.539 809 T N -2.230 112.311 114.554 -0.023 0.000 3.160 809 T HA 0.037 4.377 4.350 -0.017 0.000 0.257 809 T C 1.819 176.507 174.700 -0.019 0.000 1.147 809 T CA 0.505 62.589 62.100 -0.026 0.000 1.064 809 T CB -0.145 68.700 68.868 -0.038 0.000 0.949 809 T HN 0.111 nan 8.240 nan 0.000 0.526 810 N N 0.820 119.512 118.700 -0.014 0.000 2.446 810 N HA 0.169 4.899 4.740 -0.017 0.000 0.179 810 N C 0.357 175.853 175.510 -0.023 0.000 1.054 810 N CA 0.206 53.248 53.050 -0.014 0.000 0.905 810 N CB -0.084 38.399 38.487 -0.007 0.000 0.973 810 N HN 0.513 nan 8.380 nan 0.000 0.448 811 L N 1.125 122.335 121.223 -0.021 0.000 2.371 811 L HA 0.183 4.513 4.340 -0.017 0.000 0.272 811 L C 1.842 178.684 176.870 -0.047 0.000 1.124 811 L CA -0.378 54.439 54.840 -0.037 0.000 0.816 811 L CB 1.168 43.224 42.059 -0.004 0.000 1.129 811 L HN -0.071 nan 8.230 nan 0.000 0.448 812 L N 2.364 123.539 121.223 -0.080 0.000 2.056 812 L HA -0.088 4.242 4.340 -0.017 0.000 0.207 812 L C -0.365 176.473 176.870 -0.053 0.000 1.078 812 L CA 1.255 56.052 54.840 -0.072 0.000 0.749 812 L CB -1.374 40.625 42.059 -0.099 0.000 0.901 812 L HN 0.583 nan 8.230 nan 0.000 0.433 813 P HA -0.184 nan 4.420 nan 0.000 0.215 813 P C 1.406 178.699 177.300 -0.012 0.000 1.153 813 P CA 1.183 64.267 63.100 -0.028 0.000 0.853 813 P CB 0.079 31.770 31.700 -0.014 0.000 0.788 814 Q N -0.580 119.214 119.800 -0.009 0.000 2.119 814 Q HA -0.141 4.189 4.340 -0.017 0.000 0.201 814 Q C 2.291 178.284 176.000 -0.012 0.000 0.972 814 Q CA 1.463 57.263 55.803 -0.006 0.000 0.847 814 Q CB -0.761 27.974 28.738 -0.005 0.000 0.903 814 Q HN 0.392 nan 8.270 nan 0.000 0.433 815 Q N -0.734 119.055 119.800 -0.017 0.000 2.224 815 Q HA -0.048 4.282 4.340 -0.017 0.000 0.203 815 Q C 1.929 177.922 176.000 -0.010 0.000 0.970 815 Q CA 0.972 56.765 55.803 -0.016 0.000 0.865 815 Q CB -0.106 28.620 28.738 -0.021 0.000 0.922 815 Q HN 0.420 nan 8.270 nan 0.000 0.445 816 A N 0.090 122.903 122.820 -0.011 0.000 1.933 816 A HA -0.183 4.126 4.320 -0.017 0.000 0.218 816 A C 2.224 179.811 177.584 0.004 0.000 1.175 816 A CA 1.165 53.199 52.037 -0.005 0.000 0.628 816 A CB -0.772 18.222 19.000 -0.009 0.000 0.814 816 A HN 0.468 nan 8.150 nan 0.000 0.444 817 C N -0.887 118.416 119.300 0.005 0.000 2.457 817 C HA 0.053 4.502 4.460 -0.017 0.000 0.278 817 C C 2.602 177.600 174.990 0.014 0.000 1.309 817 C CA 0.783 59.809 59.018 0.012 0.000 1.735 817 C CB -1.403 26.344 27.740 0.012 0.000 1.992 817 C HN 0.621 nan 8.230 nan 0.000 0.493 818 L N 0.160 121.386 121.223 0.005 0.000 2.141 818 L HA -0.195 4.134 4.340 -0.017 0.000 0.209 818 L C 2.712 179.593 176.870 0.019 0.000 1.094 818 L CA 1.411 56.254 54.840 0.004 0.000 0.763 818 L CB -0.675 41.378 42.059 -0.010 0.000 0.908 818 L HN 0.444 nan 8.230 nan 0.000 0.437 819 Q N -0.662 119.148 119.800 0.017 0.000 2.230 819 Q HA -0.143 4.186 4.340 -0.017 0.000 0.202 819 Q C 2.347 178.367 176.000 0.035 0.000 0.963 819 Q CA 1.129 56.945 55.803 0.021 0.000 0.866 819 Q CB -0.015 28.729 28.738 0.010 0.000 0.931 819 Q HN 0.542 nan 8.270 nan 0.000 0.452 820 M N 0.074 119.697 119.600 0.038 0.000 2.080 820 M HA -0.205 4.265 4.480 -0.017 0.000 0.260 820 M C 1.810 178.166 176.300 0.094 0.000 1.068 820 M CA 1.494 56.825 55.300 0.053 0.000 1.109 820 M CB -0.195 32.436 32.600 0.051 0.000 1.342 820 M HN 0.223 nan 8.290 nan 0.000 0.405 821 L N -0.808 120.484 121.223 0.115 0.000 2.554 821 L HA 0.121 4.451 4.340 -0.017 0.000 0.226 821 L C 1.239 178.241 176.870 0.220 0.000 1.137 821 L CA 0.274 55.240 54.840 0.210 0.000 0.863 821 L CB -0.477 41.647 42.059 0.108 0.000 0.985 821 L HN 0.639 nan 8.230 nan 0.000 0.451 822 G N 0.681 109.552 108.800 0.119 0.000 2.160 822 G HA2 -0.250 3.700 3.960 -0.017 0.000 0.244 822 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.244 822 G C 0.544 175.490 174.900 0.076 0.000 1.022 822 G CA 0.348 45.504 45.100 0.093 0.000 0.741 822 G HN 0.358 nan 8.290 nan 0.000 0.508 823 V N -3.361 116.585 119.914 0.052 0.000 3.252 823 V HA 0.491 4.600 4.120 -0.017 0.000 0.320 823 V C 0.651 176.747 176.094 0.004 0.000 1.459 823 V CA 0.306 62.620 62.300 0.024 0.000 1.095 823 V CB 0.915 32.741 31.823 0.004 0.000 0.997 823 V HN 0.394 nan 8.190 nan 0.000 0.469 824 Q N 2.165 121.970 119.800 0.008 0.000 2.311 824 Q HA 0.468 4.798 4.340 -0.017 0.000 0.272 824 Q C 0.739 176.738 176.000 -0.002 0.000 1.012 824 Q CA 1.856 57.658 55.803 -0.001 0.000 0.891 824 Q CB 0.872 29.610 28.738 0.001 0.000 1.201 824 Q HN 1.168 nan 8.270 nan 0.000 0.391 825 G N 2.723 111.518 108.800 -0.008 0.000 2.750 825 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.228 825 G HA3 -0.166 3.784 3.960 -0.017 0.000 0.228 825 G C -0.719 174.179 174.900 -0.003 0.000 1.367 825 G CA -0.321 44.777 45.100 -0.003 0.000 0.871 825 G HN 1.006 nan 8.290 nan 0.000 0.560 826 A N -1.182 121.643 122.820 0.009 0.000 2.354 826 A HA 0.548 4.858 4.320 -0.017 0.000 0.269 826 A C 0.775 178.370 177.584 0.019 0.000 1.109 826 A CA 0.676 52.721 52.037 0.013 0.000 0.800 826 A CB 0.845 19.875 19.000 0.050 0.000 1.045 826 A HN 2.271 nan 8.150 nan 0.000 0.489 827 C N 3.777 123.084 119.300 0.011 0.000 2.322 827 C HA 0.318 4.767 4.460 -0.017 0.000 0.343 827 C C 1.522 176.537 174.990 0.041 0.000 1.190 827 C CA -0.542 58.488 59.018 0.020 0.000 1.704 827 C CB -1.435 26.310 27.740 0.008 0.000 2.293 827 C HN 1.005 nan 8.230 nan 0.000 0.523 828 K N 2.195 122.622 120.400 0.045 0.000 2.057 828 K HA -0.099 4.210 4.320 -0.017 0.000 0.207 828 K C 1.333 177.967 176.600 0.055 0.000 1.049 828 K CA 1.732 58.053 56.287 0.056 0.000 0.931 828 K CB 0.109 32.634 32.500 0.042 0.000 0.714 828 K HN 0.729 nan 8.250 nan 0.000 0.440 829 D N 0.220 120.645 120.400 0.041 0.000 2.234 829 D HA -0.078 4.551 4.640 -0.017 0.000 0.205 829 D C 0.324 176.649 176.300 0.041 0.000 0.962 829 D CA 0.907 54.929 54.000 0.037 0.000 0.855 829 D CB 0.062 40.878 40.800 0.028 0.000 0.951 829 D HN 0.050 nan 8.370 nan 0.000 0.500 830 N N 0.297 119.020 118.700 0.040 0.000 2.710 830 N HA 0.168 4.897 4.740 -0.017 0.000 0.244 830 N C -2.959 172.564 175.510 0.022 0.000 1.321 830 N CA -1.564 51.506 53.050 0.034 0.000 0.758 830 N CB 1.229 39.730 38.487 0.022 0.000 1.284 830 N HN -0.293 nan 8.380 nan 0.000 0.530 831 P HA 0.172 nan 4.420 nan 0.000 0.261 831 P C 0.860 178.085 177.300 -0.125 0.000 1.183 831 P CA 1.005 64.093 63.100 -0.020 0.000 0.761 831 P CB 0.489 32.260 31.700 0.117 0.000 0.785 832 G N 2.966 111.656 108.800 -0.183 0.000 2.195 832 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.246 832 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.246 832 G C 1.148 175.996 174.900 -0.087 0.000 0.984 832 G CA 0.482 45.482 45.100 -0.166 0.000 0.633 832 G HN 0.525 nan 8.290 nan 0.000 0.525 833 E N 1.303 121.471 120.200 -0.053 0.000 2.106 833 E HA -0.037 4.303 4.350 -0.017 0.000 0.192 833 E C 2.214 178.801 176.600 -0.022 0.000 0.984 833 E CA 1.900 58.285 56.400 -0.025 0.000 0.806 833 E CB -0.326 29.371 29.700 -0.004 0.000 0.750 833 E HN 0.495 nan 8.360 nan 0.000 0.458 834 N N 0.179 118.862 118.700 -0.028 0.000 2.188 834 N HA -0.062 4.667 4.740 -0.017 0.000 0.184 834 N C 1.528 177.012 175.510 -0.043 0.000 1.018 834 N CA 1.462 54.498 53.050 -0.023 0.000 0.858 834 N CB -0.531 37.944 38.487 -0.019 0.000 0.989 834 N HN 0.296 nan 8.380 nan 0.000 0.426 835 A N 1.300 124.084 122.820 -0.060 0.000 1.930 835 A HA -0.054 4.256 4.320 -0.017 0.000 0.217 835 A C 2.243 179.792 177.584 -0.059 0.000 1.175 835 A CA 0.955 52.951 52.037 -0.069 0.000 0.627 835 A CB -0.302 18.648 19.000 -0.084 0.000 0.815 835 A HN 0.183 nan 8.150 nan 0.000 0.443 836 R N -1.156 119.313 120.500 -0.052 0.000 2.092 836 R HA -0.149 4.181 4.340 -0.017 0.000 0.231 836 R C 2.468 178.741 176.300 -0.045 0.000 1.119 836 R CA 1.567 57.642 56.100 -0.041 0.000 0.970 836 R CB -0.218 30.063 30.300 -0.032 0.000 0.864 836 R HN 0.614 nan 8.270 nan 0.000 0.440 837 Q N 0.992 120.766 119.800 -0.044 0.000 2.084 837 Q HA -0.140 4.190 4.340 -0.017 0.000 0.202 837 Q C 1.861 177.783 176.000 -0.129 0.000 0.978 837 Q CA 1.304 57.069 55.803 -0.063 0.000 0.844 837 Q CB -0.244 28.484 28.738 -0.016 0.000 0.898 837 Q HN 0.202 nan 8.270 nan 0.000 0.426 838 L N 0.043 121.205 121.223 -0.101 0.000 2.093 838 L HA 0.026 4.355 4.340 -0.017 0.000 0.208 838 L C 2.045 178.862 176.870 -0.089 0.000 1.085 838 L CA 2.107 56.880 54.840 -0.111 0.000 0.755 838 L CB -1.099 40.910 42.059 -0.085 0.000 0.904 838 L HN 0.256 nan 8.230 nan 0.000 0.435 839 A N -0.516 122.268 122.820 -0.060 0.000 1.902 839 A HA -0.204 4.105 4.320 -0.017 0.000 0.217 839 A C 2.416 179.973 177.584 -0.045 0.000 1.181 839 A CA 1.651 53.672 52.037 -0.027 0.000 0.623 839 A CB -0.498 18.492 19.000 -0.016 0.000 0.818 839 A HN 0.479 nan 8.150 nan 0.000 0.443 840 R N -0.669 119.786 120.500 -0.075 0.000 2.096 840 R HA -0.046 4.284 4.340 -0.017 0.000 0.235 840 R C 1.932 178.150 176.300 -0.136 0.000 1.127 840 R CA 1.587 57.635 56.100 -0.086 0.000 0.968 840 R CB -0.469 29.780 30.300 -0.084 0.000 0.861 840 R HN 0.574 nan 8.270 nan 0.000 0.440 841 I N 0.078 120.513 120.570 -0.226 0.000 2.315 841 I HA -0.233 3.927 4.170 -0.017 0.000 0.248 841 I C 2.178 178.213 176.117 -0.137 0.000 1.117 841 I CA 0.929 62.054 61.300 -0.292 0.000 1.404 841 I CB -0.123 37.610 38.000 -0.445 0.000 1.071 841 I HN -0.037 nan 8.210 nan 0.000 0.419 842 V N -0.118 119.751 119.914 -0.075 0.000 2.295 842 V HA -0.345 3.765 4.120 -0.017 0.000 0.246 842 V C 2.553 178.633 176.094 -0.022 0.000 1.049 842 V CA 1.957 64.248 62.300 -0.015 0.000 1.024 842 V CB -0.512 31.347 31.823 0.060 0.000 0.648 842 V HN 0.640 nan 8.190 nan 0.000 0.447 843 C N 0.821 120.107 119.300 -0.023 0.000 2.425 843 C HA -0.048 4.401 4.460 -0.017 0.000 0.277 843 C C 2.911 177.889 174.990 -0.021 0.000 1.280 843 C CA 0.935 59.944 59.018 -0.015 0.000 1.744 843 C CB -1.514 26.219 27.740 -0.012 0.000 1.989 843 C HN 0.650 nan 8.230 nan 0.000 0.491 844 G N -0.681 108.097 108.800 -0.035 0.000 2.403 844 G HA2 -0.113 3.837 3.960 -0.017 0.000 0.216 844 G HA3 -0.113 3.837 3.960 -0.017 0.000 0.216 844 G C 1.773 176.664 174.900 -0.015 0.000 1.154 844 G CA 1.497 46.582 45.100 -0.025 0.000 0.784 844 G HN 0.534 nan 8.290 nan 0.000 0.538 845 T N 0.851 115.389 114.554 -0.026 0.000 2.857 845 T HA -0.054 4.285 4.350 -0.017 0.000 0.266 845 T C 2.519 177.209 174.700 -0.017 0.000 1.048 845 T CA 0.915 63.005 62.100 -0.017 0.000 1.139 845 T CB -0.142 68.711 68.868 -0.025 0.000 0.874 845 T HN 0.041 nan 8.240 nan 0.000 0.455 846 V N 1.740 121.640 119.914 -0.022 0.000 2.332 846 V HA -0.217 3.892 4.120 -0.017 0.000 0.248 846 V C 2.452 178.555 176.094 0.015 0.000 1.055 846 V CA 1.868 64.158 62.300 -0.016 0.000 1.038 846 V CB -0.555 31.261 31.823 -0.012 0.000 0.651 846 V HN 0.483 nan 8.190 nan 0.000 0.450 847 M N -0.303 119.301 119.600 0.007 0.000 2.117 847 M HA -0.168 4.302 4.480 -0.017 0.000 0.262 847 M C 2.134 178.445 176.300 0.017 0.000 1.065 847 M CA 2.157 57.460 55.300 0.006 0.000 1.114 847 M CB -0.276 32.315 32.600 -0.016 0.000 1.361 847 M HN 0.354 nan 8.290 nan 0.000 0.408 848 A N -0.084 122.747 122.820 0.019 0.000 1.933 848 A HA -0.060 4.249 4.320 -0.017 0.000 0.218 848 A C 2.239 179.856 177.584 0.056 0.000 1.175 848 A CA 1.811 53.865 52.037 0.029 0.000 0.628 848 A CB -1.574 17.441 19.000 0.026 0.000 0.814 848 A HN 0.632 nan 8.150 nan 0.000 0.444 849 G N -0.696 108.146 108.800 0.070 0.000 2.408 849 G HA2 -0.137 3.812 3.960 -0.017 0.000 0.217 849 G HA3 -0.137 3.812 3.960 -0.017 0.000 0.217 849 G C 1.389 176.475 174.900 0.310 0.000 1.150 849 G CA 0.863 46.066 45.100 0.171 0.000 0.776 849 G HN 0.468 nan 8.290 nan 0.000 0.542 850 E N 0.470 120.775 120.200 0.176 0.000 2.072 850 E HA -0.030 4.310 4.350 -0.017 0.000 0.191 850 E C 2.669 179.290 176.600 0.035 0.000 0.985 850 E CA 0.381 56.841 56.400 0.100 0.000 0.801 850 E CB -0.333 29.405 29.700 0.063 0.000 0.750 850 E HN 0.417 nan 8.360 nan 0.000 0.452 851 L N 0.560 121.804 121.223 0.035 0.000 2.012 851 L HA -0.193 4.137 4.340 -0.017 0.000 0.210 851 L C 2.722 179.602 176.870 0.017 0.000 1.073 851 L CA 1.370 56.219 54.840 0.015 0.000 0.748 851 L CB -0.400 41.667 42.059 0.014 0.000 0.891 851 L HN 0.095 nan 8.230 nan 0.000 0.431 852 S N -0.347 115.375 115.700 0.038 0.000 2.357 852 S HA -0.145 4.315 4.470 -0.017 0.000 0.221 852 S C 1.875 176.481 174.600 0.010 0.000 1.031 852 S CA 1.028 59.250 58.200 0.037 0.000 0.982 852 S CB -0.179 63.058 63.200 0.061 0.000 0.853 852 S HN 0.263 nan 8.310 nan 0.000 0.458 853 L N 1.657 122.862 121.223 -0.029 0.000 2.056 853 L HA 0.092 4.421 4.340 -0.017 0.000 0.207 853 L C 2.221 179.018 176.870 -0.121 0.000 1.078 853 L CA 1.797 56.553 54.840 -0.141 0.000 0.749 853 L CB -0.630 41.135 42.059 -0.490 0.000 0.901 853 L HN 0.299 nan 8.230 nan 0.000 0.433 854 M N -0.796 118.745 119.600 -0.098 0.000 2.229 854 M HA -0.088 4.382 4.480 -0.017 0.000 0.264 854 M C 2.350 178.621 176.300 -0.048 0.000 1.063 854 M CA 1.536 56.794 55.300 -0.071 0.000 1.114 854 M CB -1.524 31.047 32.600 -0.048 0.000 1.387 854 M HN 0.444 nan 8.290 nan 0.000 0.420 855 A N 0.154 122.957 122.820 -0.028 0.000 1.930 855 A HA 0.081 4.391 4.320 -0.017 0.000 0.217 855 A C 2.421 179.992 177.584 -0.022 0.000 1.175 855 A CA 1.781 53.810 52.037 -0.014 0.000 0.627 855 A CB -0.740 18.269 19.000 0.014 0.000 0.815 855 A HN 0.455 nan 8.150 nan 0.000 0.443 856 A N -0.316 122.498 122.820 -0.011 0.000 1.930 856 A HA 0.038 4.348 4.320 -0.017 0.000 0.217 856 A C 2.125 179.670 177.584 -0.065 0.000 1.175 856 A CA 1.359 53.394 52.037 -0.002 0.000 0.627 856 A CB -0.513 18.502 19.000 0.024 0.000 0.815 856 A HN 0.456 nan 8.150 nan 0.000 0.443 857 L N -0.953 120.228 121.223 -0.070 0.000 2.109 857 L HA -0.113 4.217 4.340 -0.017 0.000 0.207 857 L C 3.033 179.849 176.870 -0.089 0.000 1.086 857 L CA 0.895 55.689 54.840 -0.076 0.000 0.760 857 L CB -0.444 41.570 42.059 -0.074 0.000 0.910 857 L HN 0.419 nan 8.230 nan 0.000 0.437 858 A N -0.045 122.722 122.820 -0.088 0.000 1.898 858 A HA -0.050 4.260 4.320 -0.017 0.000 0.216 858 A C 2.375 179.879 177.584 -0.132 0.000 1.181 858 A CA 1.582 53.568 52.037 -0.086 0.000 0.620 858 A CB -0.509 18.454 19.000 -0.060 0.000 0.819 858 A HN 0.366 nan 8.150 nan 0.000 0.442 859 A N -1.957 120.733 122.820 -0.217 0.000 2.178 859 A HA 0.423 4.732 4.320 -0.017 0.000 0.211 859 A C 1.715 178.980 177.584 -0.532 0.000 1.157 859 A CA 1.174 52.972 52.037 -0.399 0.000 0.780 859 A CB -0.750 17.909 19.000 -0.568 0.000 0.828 859 A HN 1.902 nan 8.150 nan 0.000 0.476 860 G N -0.506 108.086 108.800 -0.347 0.000 2.182 860 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.248 860 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.248 860 G C -0.181 174.634 174.900 -0.143 0.000 1.042 860 G CA 0.381 45.356 45.100 -0.207 0.000 0.775 860 G HN 0.829 nan 8.290 nan 0.000 0.501 861 H N -0.452 118.612 119.070 -0.010 0.000 2.702 861 H HA 0.428 4.973 4.556 -0.018 0.000 0.252 861 H C 0.503 175.826 175.328 -0.009 0.000 1.493 861 H CA -0.971 55.072 56.048 -0.008 0.000 1.273 861 H CB 0.652 30.410 29.762 -0.006 0.000 1.537 861 H HN 0.109 nan 8.280 nan 0.000 0.547 862 L N 3.171 124.448 121.223 0.090 0.000 2.872 862 L HA 0.096 4.426 4.340 -0.017 0.000 0.245 862 L C 0.640 177.532 176.870 0.037 0.000 1.211 862 L CA -0.125 54.741 54.840 0.043 0.000 1.013 862 L CB -0.371 41.698 42.059 0.016 0.000 1.326 862 L HN 0.368 nan 8.230 nan 0.000 0.525 863 V N 0.000 119.942 119.914 0.046 0.000 2.409 863 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 863 V CA 0.000 62.316 62.300 0.027 0.000 1.235 863 V CB 0.000 31.835 31.823 0.020 0.000 1.184 863 V HN 0.000 nan 8.190 nan 0.000 0.556