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 3ccw_1_A DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.602 176.600 0.003 0.000 1.382 441 E CA 0.000 56.401 56.400 0.001 0.000 0.976 441 E CB 0.000 29.700 29.700 0.000 0.000 0.812 442 P HA 0.019 nan 4.420 nan 0.000 0.261 442 P C -0.493 176.811 177.300 0.007 0.000 1.203 442 P CA 0.384 63.487 63.100 0.004 0.000 0.767 442 P CB 0.110 31.810 31.700 0.000 0.000 0.785 443 R N 3.943 124.450 120.500 0.012 0.000 2.707 443 R HA 0.356 4.658 4.340 -0.063 0.000 0.270 443 R C -2.522 173.787 176.300 0.014 0.000 1.083 443 R CA -1.732 54.376 56.100 0.013 0.000 1.182 443 R CB -1.062 29.248 30.300 0.017 0.000 1.084 443 R HN 0.205 nan 8.270 nan 0.000 0.528 444 P HA 0.040 nan 4.420 nan 0.000 0.270 444 P C 0.023 177.340 177.300 0.029 0.000 1.227 444 P CA -0.240 62.871 63.100 0.018 0.000 0.788 444 P CB 0.400 32.110 31.700 0.018 0.000 0.926 445 N N 0.746 119.470 118.700 0.040 0.000 2.223 445 N HA -0.152 4.550 4.740 -0.063 0.000 0.185 445 N C 1.290 176.853 175.510 0.088 0.000 1.016 445 N CA 1.336 54.432 53.050 0.076 0.000 0.863 445 N CB -0.403 38.147 38.487 0.105 0.000 0.983 445 N HN 0.572 nan 8.380 nan 0.000 0.429 446 E N 0.795 121.033 120.200 0.063 0.000 2.047 446 E HA -0.104 4.208 4.350 -0.063 0.000 0.191 446 E C 1.717 178.325 176.600 0.014 0.000 0.987 446 E CA 0.921 57.342 56.400 0.034 0.000 0.799 446 E CB -0.078 29.636 29.700 0.023 0.000 0.752 446 E HN 0.466 nan 8.360 nan 0.000 0.449 447 E N 0.056 120.266 120.200 0.016 0.000 2.106 447 E HA -0.161 4.151 4.350 -0.063 0.000 0.192 447 E C 2.063 178.669 176.600 0.011 0.000 0.984 447 E CA 1.054 57.459 56.400 0.010 0.000 0.806 447 E CB -0.102 29.607 29.700 0.014 0.000 0.750 447 E HN 0.288 nan 8.360 nan 0.000 0.458 448 C N 0.516 119.830 119.300 0.023 0.000 2.435 448 C HA -0.060 4.363 4.460 -0.063 0.000 0.279 448 C C 2.477 177.476 174.990 0.016 0.000 1.321 448 C CA 0.362 59.396 59.018 0.027 0.000 1.752 448 C CB -0.780 26.981 27.740 0.036 0.000 1.959 448 C HN 0.391 nan 8.230 nan 0.000 0.500 449 L N -0.026 121.204 121.223 0.011 0.000 2.179 449 L HA -0.135 4.167 4.340 -0.063 0.000 0.208 449 L C 2.710 179.561 176.870 -0.031 0.000 1.096 449 L CA 1.222 56.055 54.840 -0.012 0.000 0.779 449 L CB -0.568 41.468 42.059 -0.038 0.000 0.922 449 L HN 0.399 nan 8.230 nan 0.000 0.443 450 Q N -0.080 119.702 119.800 -0.030 0.000 2.167 450 Q HA -0.134 4.168 4.340 -0.063 0.000 0.202 450 Q C 2.236 178.203 176.000 -0.055 0.000 0.970 450 Q CA 1.282 57.060 55.803 -0.042 0.000 0.855 450 Q CB 0.062 28.778 28.738 -0.035 0.000 0.911 450 Q HN 0.524 nan 8.270 nan 0.000 0.438 451 I N -0.212 120.330 120.570 -0.047 0.000 2.546 451 I HA -0.212 3.920 4.170 -0.063 0.000 0.255 451 I C 1.928 178.001 176.117 -0.073 0.000 1.163 451 I CA 0.413 61.668 61.300 -0.075 0.000 1.457 451 I CB 0.023 38.007 38.000 -0.027 0.000 1.092 451 I HN 0.187 nan 8.210 nan 0.000 0.434 452 L N 0.684 121.884 121.223 -0.038 0.000 2.131 452 L HA 0.046 4.349 4.340 -0.063 0.000 0.206 452 L C 2.265 179.108 176.870 -0.045 0.000 1.087 452 L CA 1.648 56.470 54.840 -0.030 0.000 0.767 452 L CB -0.745 41.305 42.059 -0.016 0.000 0.917 452 L HN 0.168 nan 8.230 nan 0.000 0.441 453 G N -1.255 107.514 108.800 -0.051 0.000 2.712 453 G HA2 -0.169 3.754 3.960 -0.063 0.000 0.212 453 G HA3 -0.169 3.754 3.960 -0.063 0.000 0.212 453 G C 0.616 175.479 174.900 -0.062 0.000 1.142 453 G CA -0.122 44.947 45.100 -0.052 0.000 0.789 453 G HN 0.332 nan 8.290 nan 0.000 0.535 454 N N 0.872 119.521 118.700 -0.084 0.000 2.470 454 N HA 0.366 5.069 4.740 -0.063 0.000 0.268 454 N C 1.387 176.832 175.510 -0.108 0.000 1.136 454 N CA 0.301 53.287 53.050 -0.106 0.000 0.961 454 N CB 1.516 39.911 38.487 -0.153 0.000 1.067 454 N HN -0.004 nan 8.380 nan 0.000 0.468 455 A N 4.133 126.902 122.820 -0.085 0.000 1.933 455 A HA -0.148 4.134 4.320 -0.063 0.000 0.218 455 A C 1.189 178.725 177.584 -0.080 0.000 1.175 455 A CA 1.389 53.386 52.037 -0.067 0.000 0.628 455 A CB -0.350 18.622 19.000 -0.047 0.000 0.814 455 A HN 0.865 nan 8.150 nan 0.000 0.444 456 E N -0.756 119.374 120.200 -0.116 0.000 2.437 456 E HA 0.127 4.440 4.350 -0.063 0.000 0.189 456 E C 0.787 177.226 176.600 -0.269 0.000 1.054 456 E CA 0.206 56.532 56.400 -0.124 0.000 0.874 456 E CB 0.200 29.842 29.700 -0.096 0.000 1.011 456 E HN 0.600 nan 8.360 nan 0.000 0.474 457 K N 0.177 120.360 120.400 -0.362 0.000 2.550 457 K HA 0.273 4.556 4.320 -0.063 0.000 0.225 457 K C 1.002 177.499 176.600 -0.172 0.000 1.361 457 K CA 0.259 56.102 56.287 -0.740 0.000 0.801 457 K CB 0.470 32.380 32.500 -0.983 0.000 1.698 457 K HN 0.137 nan 8.250 nan 0.000 0.411 458 G N 1.031 109.762 108.800 -0.114 0.000 2.562 458 G HA2 -0.319 3.603 3.960 -0.063 0.000 0.250 458 G HA3 -0.319 3.603 3.960 -0.063 0.000 0.250 458 G C 0.646 175.583 174.900 0.062 0.000 1.269 458 G CA 0.134 45.231 45.100 -0.005 0.000 0.919 458 G HN 0.431 nan 8.290 nan 0.000 0.574 459 A N -0.458 122.401 122.820 0.066 0.000 2.119 459 A HA 0.235 4.518 4.320 -0.063 0.000 0.216 459 A C 2.133 179.783 177.584 0.109 0.000 1.152 459 A CA 2.149 54.228 52.037 0.070 0.000 0.708 459 A CB -0.323 18.695 19.000 0.029 0.000 0.805 459 A HN 0.871 nan 8.150 nan 0.000 0.460 460 K N -1.149 119.343 120.400 0.154 0.000 2.218 460 K HA -0.161 4.121 4.320 -0.063 0.000 0.205 460 K C 0.850 177.518 176.600 0.113 0.000 1.046 460 K CA 1.522 57.889 56.287 0.133 0.000 0.933 460 K CB -0.251 32.345 32.500 0.160 0.000 0.728 460 K HN 0.445 nan 8.250 nan 0.000 0.454 461 F N 0.634 120.579 119.950 -0.008 0.000 2.743 461 F HA 0.173 4.662 4.527 -0.063 0.000 0.297 461 F C 0.684 176.481 175.800 -0.005 0.000 1.131 461 F CA 0.095 58.092 58.000 -0.006 0.000 1.426 461 F CB 0.150 39.146 39.000 -0.006 0.000 1.116 461 F HN -0.139 nan 8.300 nan 0.000 0.583 462 L N -1.157 120.156 121.223 0.150 0.000 2.399 462 L HA 0.348 4.651 4.340 -0.063 0.000 0.265 462 L C 0.817 177.709 176.870 0.037 0.000 1.089 462 L CA -0.611 54.276 54.840 0.079 0.000 0.802 462 L CB 1.041 43.137 42.059 0.062 0.000 1.180 462 L HN -0.236 nan 8.230 nan 0.000 0.454 463 S N -0.507 115.206 115.700 0.023 0.000 2.669 463 S HA 0.090 4.523 4.470 -0.063 0.000 0.270 463 S C 0.536 175.139 174.600 0.005 0.000 1.225 463 S CA -0.553 57.652 58.200 0.008 0.000 0.991 463 S CB 1.065 64.268 63.200 0.005 0.000 0.987 463 S HN 0.648 nan 8.310 nan 0.000 0.552 464 D N 1.867 122.266 120.400 -0.001 0.000 2.104 464 D HA -0.060 4.542 4.640 -0.063 0.000 0.194 464 D C 2.013 178.308 176.300 -0.009 0.000 0.994 464 D CA 1.743 55.740 54.000 -0.006 0.000 0.830 464 D CB -0.510 40.285 40.800 -0.008 0.000 0.959 464 D HN 0.548 nan 8.370 nan 0.000 0.452 465 A N 0.560 123.376 122.820 -0.007 0.000 1.933 465 A HA -0.205 4.078 4.320 -0.063 0.000 0.218 465 A C 2.072 179.652 177.584 -0.007 0.000 1.175 465 A CA 1.615 53.646 52.037 -0.009 0.000 0.628 465 A CB -0.523 18.473 19.000 -0.007 0.000 0.814 465 A HN 0.207 nan 8.150 nan 0.000 0.444 466 E N -0.443 119.757 120.200 -0.000 0.000 2.106 466 E HA -0.111 4.202 4.350 -0.063 0.000 0.192 466 E C 1.835 178.437 176.600 0.003 0.000 0.984 466 E CA 0.908 57.311 56.400 0.005 0.000 0.806 466 E CB -0.121 29.588 29.700 0.016 0.000 0.750 466 E HN 0.522 nan 8.360 nan 0.000 0.458 467 I N 0.898 121.469 120.570 0.001 0.000 2.226 467 I HA -0.241 3.892 4.170 -0.063 0.000 0.245 467 I C 2.260 178.368 176.117 -0.015 0.000 1.100 467 I CA 1.402 62.699 61.300 -0.005 0.000 1.374 467 I CB -0.771 37.224 38.000 -0.007 0.000 1.057 467 I HN 0.180 nan 8.210 nan 0.000 0.413 468 I N 0.204 120.763 120.570 -0.019 0.000 2.614 468 I HA -0.284 3.848 4.170 -0.063 0.000 0.258 468 I C 2.599 178.698 176.117 -0.029 0.000 1.189 468 I CA 0.923 62.208 61.300 -0.026 0.000 1.462 468 I CB -0.223 37.762 38.000 -0.025 0.000 1.092 468 I HN 0.345 nan 8.210 nan 0.000 0.442 469 Q N 0.523 120.308 119.800 -0.025 0.000 2.096 469 Q HA -0.160 4.143 4.340 -0.063 0.000 0.197 469 Q C 2.193 178.163 176.000 -0.050 0.000 0.964 469 Q CA 1.115 56.898 55.803 -0.033 0.000 0.838 469 Q CB 0.192 28.917 28.738 -0.021 0.000 0.906 469 Q HN 0.285 nan 8.270 nan 0.000 0.444 470 L N -0.030 121.174 121.223 -0.032 0.000 2.083 470 L HA -0.153 4.150 4.340 -0.063 0.000 0.209 470 L C 2.293 179.127 176.870 -0.060 0.000 1.083 470 L CA 1.175 55.996 54.840 -0.032 0.000 0.752 470 L CB -1.046 41.028 42.059 0.026 0.000 0.899 470 L HN 0.141 nan 8.230 nan 0.000 0.433 471 V N -0.541 119.346 119.914 -0.046 0.000 2.307 471 V HA -0.173 3.909 4.120 -0.063 0.000 0.245 471 V C 0.867 176.924 176.094 -0.061 0.000 1.045 471 V CA 0.929 63.201 62.300 -0.048 0.000 1.024 471 V CB -0.571 31.228 31.823 -0.039 0.000 0.651 471 V HN 0.456 nan 8.190 nan 0.000 0.449 472 N N 1.411 120.074 118.700 -0.061 0.000 2.498 472 N HA 0.388 5.091 4.740 -0.063 0.000 0.277 472 N C 0.346 175.798 175.510 -0.096 0.000 1.208 472 N CA 1.010 54.023 53.050 -0.063 0.000 1.029 472 N CB 0.637 39.094 38.487 -0.048 0.000 1.403 472 N HN 0.559 nan 8.380 nan 0.000 0.500 473 A N 1.511 124.263 122.820 -0.112 0.000 5.131 473 A HA -0.134 4.148 4.320 -0.063 0.000 0.111 473 A C 0.514 177.938 177.584 -0.266 0.000 1.258 473 A CA -0.015 51.918 52.037 -0.174 0.000 1.151 473 A CB -1.991 16.884 19.000 -0.208 0.000 0.659 473 A HN 0.566 nan 8.150 nan 0.000 0.567 474 K N -2.568 117.749 120.400 -0.139 0.000 1.970 474 K HA -0.246 4.036 4.320 -0.063 0.000 0.407 474 K C 0.919 177.505 176.600 -0.024 0.000 1.724 474 K CA 2.078 58.328 56.287 -0.061 0.000 0.807 474 K CB -0.939 31.567 32.500 0.009 0.000 1.153 474 K HN 1.422 nan 8.250 nan 0.000 0.789 475 H N -3.445 115.608 119.070 -0.029 0.000 4.736 475 H HA -0.191 4.327 4.556 -0.063 0.000 0.076 475 H C -0.279 175.015 175.328 -0.057 0.000 0.604 475 H CA 1.102 57.128 56.048 -0.035 0.000 0.989 475 H CB -0.760 28.985 29.762 -0.029 0.000 0.427 475 H HN 0.354 nan 8.280 nan 0.000 0.789 476 I N 3.482 124.090 120.570 0.064 0.000 2.418 476 I HA 0.165 4.298 4.170 -0.063 0.000 0.287 476 I C -1.602 174.467 176.117 -0.081 0.000 1.008 476 I CA -1.863 59.411 61.300 -0.044 0.000 1.104 476 I CB 2.169 40.141 38.000 -0.047 0.000 1.264 476 I HN 0.004 nan 8.210 nan 0.000 0.438 477 P HA -0.048 nan 4.420 nan 0.000 0.215 477 P C 0.756 178.007 177.300 -0.083 0.000 1.157 477 P CA 2.119 65.147 63.100 -0.119 0.000 0.859 477 P CB 0.855 32.435 31.700 -0.200 0.000 0.786 478 A N -2.261 120.466 122.820 -0.155 0.000 3.432 478 A HA -0.156 4.127 4.320 -0.063 0.000 0.197 478 A C 1.540 179.109 177.584 -0.025 0.000 1.274 478 A CA 0.396 52.401 52.037 -0.053 0.000 1.687 478 A CB -2.196 16.817 19.000 0.022 0.000 0.683 478 A HN 0.230 nan 8.150 nan 0.000 0.465 479 Y N 1.053 121.356 120.300 0.006 0.000 2.516 479 Y HA 0.351 4.864 4.550 -0.061 0.000 0.291 479 Y C 1.465 177.374 175.900 0.014 0.000 1.131 479 Y CA 1.450 59.556 58.100 0.010 0.000 1.281 479 Y CB -0.222 38.245 38.460 0.012 0.000 1.013 479 Y HN 0.262 nan 8.280 nan 0.000 0.554 480 K N 0.843 120.987 120.400 -0.427 0.000 2.459 480 K HA 0.104 4.386 4.320 -0.063 0.000 0.193 480 K C 1.617 178.156 176.600 -0.103 0.000 1.030 480 K CA 0.368 56.505 56.287 -0.250 0.000 1.026 480 K CB -0.050 32.233 32.500 -0.361 0.000 0.809 480 K HN 0.444 nan 8.250 nan 0.000 0.504 481 L N 1.028 122.203 121.223 -0.079 0.000 2.079 481 L HA -0.230 4.072 4.340 -0.063 0.000 0.210 481 L C 2.547 179.411 176.870 -0.010 0.000 1.081 481 L CA 1.178 55.994 54.840 -0.040 0.000 0.752 481 L CB -0.355 41.684 42.059 -0.033 0.000 0.896 481 L HN 0.156 nan 8.230 nan 0.000 0.433 482 E N 0.037 120.250 120.200 0.022 0.000 2.038 482 E HA -0.216 4.096 4.350 -0.063 0.000 0.195 482 E C 1.454 178.080 176.600 0.043 0.000 1.000 482 E CA 1.528 57.962 56.400 0.057 0.000 0.803 482 E CB -0.295 29.465 29.700 0.100 0.000 0.750 482 E HN 0.148 nan 8.360 nan 0.000 0.448 483 T N -0.188 114.388 114.554 0.037 0.000 3.783 483 T HA 0.427 4.739 4.350 -0.063 0.000 0.262 483 T C 0.605 175.302 174.700 -0.005 0.000 1.381 483 T CA 0.025 62.140 62.100 0.024 0.000 1.155 483 T CB -0.682 68.211 68.868 0.042 0.000 1.256 483 T HN 0.227 nan 8.240 nan 0.000 0.807 484 L N 1.626 122.840 121.223 -0.015 0.000 1.276 484 L HA 0.342 4.644 4.340 -0.063 0.000 0.093 484 L C -0.432 176.426 176.870 -0.020 0.000 1.433 484 L CA -0.361 54.467 54.840 -0.021 0.000 1.166 484 L CB 0.084 42.125 42.059 -0.031 0.000 2.405 484 L HN 0.272 nan 8.230 nan 0.000 0.460 485 I N 2.057 122.612 120.570 -0.024 0.000 2.648 485 I HA -0.053 4.079 4.170 -0.063 0.000 0.284 485 I C 1.439 177.532 176.117 -0.041 0.000 1.153 485 I CA 0.642 61.928 61.300 -0.023 0.000 1.426 485 I CB 1.044 39.030 38.000 -0.023 0.000 1.381 485 I HN 0.326 nan 8.210 nan 0.000 0.571 486 E N 2.837 123.023 120.200 -0.024 0.000 2.136 486 E HA -0.231 4.081 4.350 -0.063 0.000 0.208 486 E C 0.428 176.978 176.600 -0.082 0.000 1.035 486 E CA 1.789 58.170 56.400 -0.031 0.000 0.838 486 E CB -0.587 29.113 29.700 -0.001 0.000 0.748 486 E HN 0.729 nan 8.360 nan 0.000 0.459 487 T N -3.168 111.336 114.554 -0.084 0.000 2.916 487 T HA 0.375 4.687 4.350 -0.063 0.000 0.292 487 T C 0.131 174.757 174.700 -0.123 0.000 1.055 487 T CA -0.601 61.424 62.100 -0.125 0.000 1.009 487 T CB 1.564 70.421 68.868 -0.018 0.000 1.118 487 T HN 0.096 nan 8.240 nan 0.000 0.497 488 H N -0.020 119.080 119.070 0.049 0.000 2.326 488 H HA 0.042 4.560 4.556 -0.063 0.000 0.301 488 H C 2.156 177.457 175.328 -0.045 0.000 1.081 488 H CA 1.811 57.872 56.048 0.022 0.000 1.334 488 H CB 0.252 30.076 29.762 0.104 0.000 1.385 488 H HN 0.790 nan 8.280 nan 0.000 0.504 489 E N 0.920 121.224 120.200 0.173 0.000 2.150 489 E HA -0.179 4.134 4.350 -0.063 0.000 0.193 489 E C 2.257 178.932 176.600 0.125 0.000 0.985 489 E CA 0.422 56.925 56.400 0.171 0.000 0.814 489 E CB 0.123 29.995 29.700 0.287 0.000 0.752 489 E HN 0.327 nan 8.360 nan 0.000 0.466 490 R N -0.438 120.108 120.500 0.075 0.000 2.115 490 R HA -0.062 4.240 4.340 -0.063 0.000 0.226 490 R C 2.303 178.596 176.300 -0.011 0.000 1.100 490 R CA 1.088 57.212 56.100 0.041 0.000 0.980 490 R CB -0.284 30.032 30.300 0.026 0.000 0.875 490 R HN 0.194 nan 8.270 nan 0.000 0.445 491 G N 0.095 108.880 108.800 -0.024 0.000 2.418 491 G HA2 -0.213 3.710 3.960 -0.063 0.000 0.217 491 G HA3 -0.213 3.710 3.960 -0.063 0.000 0.217 491 G C 1.363 176.211 174.900 -0.088 0.000 1.158 491 G CA 0.871 45.944 45.100 -0.044 0.000 0.771 491 G HN 0.196 nan 8.290 nan 0.000 0.545 492 V N 0.875 120.704 119.914 -0.142 0.000 2.343 492 V HA -0.185 3.897 4.120 -0.063 0.000 0.247 492 V C 3.047 178.980 176.094 -0.268 0.000 1.051 492 V CA 2.235 64.403 62.300 -0.220 0.000 1.036 492 V CB -0.452 31.178 31.823 -0.321 0.000 0.654 492 V HN 0.516 nan 8.190 nan 0.000 0.451 493 S N -0.102 115.454 115.700 -0.239 0.000 2.356 493 S HA -0.172 4.260 4.470 -0.063 0.000 0.223 493 S C 2.008 176.499 174.600 -0.182 0.000 1.032 493 S CA 1.565 59.592 58.200 -0.289 0.000 1.005 493 S CB -0.273 62.882 63.200 -0.075 0.000 0.867 493 S HN 0.388 nan 8.310 nan 0.000 0.449 494 I N 1.670 122.175 120.570 -0.109 0.000 2.179 494 I HA -0.102 4.031 4.170 -0.063 0.000 0.242 494 I C 2.722 178.786 176.117 -0.088 0.000 1.088 494 I CA 1.419 62.672 61.300 -0.078 0.000 1.357 494 I CB -1.400 36.569 38.000 -0.052 0.000 1.051 494 I HN 0.398 nan 8.210 nan 0.000 0.409 495 R N 0.688 121.129 120.500 -0.098 0.000 2.091 495 R HA -0.169 4.133 4.340 -0.063 0.000 0.238 495 R C 2.479 178.719 176.300 -0.101 0.000 1.136 495 R CA 1.475 57.524 56.100 -0.085 0.000 0.959 495 R CB -0.052 30.201 30.300 -0.079 0.000 0.856 495 R HN 0.295 nan 8.270 nan 0.000 0.437 496 R N -0.252 120.153 120.500 -0.158 0.000 2.092 496 R HA -0.126 4.176 4.340 -0.063 0.000 0.231 496 R C 2.415 178.643 176.300 -0.120 0.000 1.119 496 R CA 1.658 57.658 56.100 -0.165 0.000 0.970 496 R CB -0.116 30.015 30.300 -0.282 0.000 0.864 496 R HN 0.365 nan 8.270 nan 0.000 0.440 497 Q N 0.094 119.827 119.800 -0.112 0.000 2.079 497 Q HA -0.130 4.172 4.340 -0.063 0.000 0.200 497 Q C 1.984 177.949 176.000 -0.058 0.000 0.974 497 Q CA 1.093 56.850 55.803 -0.077 0.000 0.840 497 Q CB -0.029 28.670 28.738 -0.066 0.000 0.898 497 Q HN 0.157 nan 8.270 nan 0.000 0.430 498 L N 0.151 121.341 121.223 -0.055 0.000 2.017 498 L HA -0.208 4.094 4.340 -0.063 0.000 0.208 498 L C 2.181 179.029 176.870 -0.037 0.000 1.073 498 L CA 1.254 56.070 54.840 -0.041 0.000 0.745 498 L CB -0.800 41.237 42.059 -0.037 0.000 0.894 498 L HN 0.252 nan 8.230 nan 0.000 0.432 499 L N -1.151 120.046 121.223 -0.042 0.000 2.012 499 L HA -0.197 4.105 4.340 -0.063 0.000 0.210 499 L C 2.537 179.387 176.870 -0.034 0.000 1.073 499 L CA 1.787 56.606 54.840 -0.035 0.000 0.748 499 L CB -0.834 41.200 42.059 -0.041 0.000 0.891 499 L HN 0.203 nan 8.230 nan 0.000 0.431 500 S N -0.500 115.174 115.700 -0.043 0.000 2.383 500 S HA -0.220 4.213 4.470 -0.063 0.000 0.229 500 S C 1.928 176.510 174.600 -0.030 0.000 1.030 500 S CA 1.485 59.661 58.200 -0.038 0.000 1.002 500 S CB -0.306 62.865 63.200 -0.047 0.000 0.829 500 S HN 0.458 nan 8.310 nan 0.000 0.467 501 K N 0.977 121.359 120.400 -0.029 0.000 2.097 501 K HA -0.061 4.222 4.320 -0.063 0.000 0.206 501 K C 2.027 178.616 176.600 -0.019 0.000 1.049 501 K CA 1.061 57.334 56.287 -0.023 0.000 0.933 501 K CB -0.069 32.417 32.500 -0.024 0.000 0.717 501 K HN 0.300 nan 8.250 nan 0.000 0.442 502 K N 0.441 120.830 120.400 -0.018 0.000 2.217 502 K HA 0.008 4.290 4.320 -0.063 0.000 0.202 502 K C 0.674 177.267 176.600 -0.012 0.000 1.051 502 K CA 0.407 56.685 56.287 -0.014 0.000 0.952 502 K CB -0.027 32.465 32.500 -0.013 0.000 0.736 502 K HN 0.075 nan 8.250 nan 0.000 0.453 503 L N 1.326 122.540 121.223 -0.014 0.000 2.436 503 L HA 0.005 4.308 4.340 -0.063 0.000 0.265 503 L C 1.733 178.597 176.870 -0.010 0.000 1.168 503 L CA -0.305 54.528 54.840 -0.011 0.000 0.815 503 L CB 1.125 43.175 42.059 -0.013 0.000 1.109 503 L HN 0.122 nan 8.230 nan 0.000 0.462 504 S N -0.178 115.518 115.700 -0.006 0.000 2.489 504 S HA -0.085 4.347 4.470 -0.063 0.000 0.228 504 S C 0.580 175.177 174.600 -0.005 0.000 0.995 504 S CA 0.281 58.478 58.200 -0.005 0.000 0.934 504 S CB -0.086 63.112 63.200 -0.003 0.000 0.771 504 S HN 0.651 nan 8.310 nan 0.000 0.522 505 E N 1.722 121.919 120.200 -0.005 0.000 2.255 505 E HA 0.447 4.759 4.350 -0.063 0.000 0.245 505 E C -2.340 174.253 176.600 -0.011 0.000 0.909 505 E CA -2.463 53.934 56.400 -0.005 0.000 0.747 505 E CB 1.480 31.180 29.700 0.001 0.000 1.215 505 E HN 0.018 nan 8.360 nan 0.000 0.424 506 P HA -0.159 nan 4.420 nan 0.000 0.219 506 P C 0.693 177.975 177.300 -0.029 0.000 1.146 506 P CA 1.157 64.244 63.100 -0.022 0.000 0.808 506 P CB 0.210 31.897 31.700 -0.021 0.000 0.779 507 S N -2.487 113.196 115.700 -0.027 0.000 2.710 507 S HA 0.131 4.563 4.470 -0.063 0.000 0.224 507 S C 1.636 176.213 174.600 -0.038 0.000 0.948 507 S CA -0.023 58.153 58.200 -0.042 0.000 0.949 507 S CB -0.982 62.194 63.200 -0.040 0.000 0.778 507 S HN -0.066 nan 8.310 nan 0.000 0.498 508 S N 1.704 117.391 115.700 -0.022 0.000 2.382 508 S HA 0.032 4.465 4.470 -0.063 0.000 0.228 508 S C 1.353 175.947 174.600 -0.009 0.000 1.027 508 S CA 1.072 59.269 58.200 -0.005 0.000 0.991 508 S CB -0.354 62.844 63.200 -0.004 0.000 0.823 508 S HN 0.455 nan 8.310 nan 0.000 0.469 509 L N 1.744 122.947 121.223 -0.034 0.000 2.554 509 L HA 0.127 4.430 4.340 -0.063 0.000 0.226 509 L C 2.171 179.004 176.870 -0.061 0.000 1.137 509 L CA 0.820 55.637 54.840 -0.039 0.000 0.863 509 L CB -1.034 40.990 42.059 -0.058 0.000 0.985 509 L HN 0.323 nan 8.230 nan 0.000 0.451 510 Q N -0.166 119.560 119.800 -0.124 0.000 2.165 510 Q HA -0.296 4.006 4.340 -0.063 0.000 0.215 510 Q C 1.186 176.966 176.000 -0.366 0.000 1.010 510 Q CA 2.455 58.080 55.803 -0.296 0.000 0.896 510 Q CB -0.236 28.222 28.738 -0.466 0.000 0.956 510 Q HN 0.602 nan 8.270 nan 0.000 0.413 511 Y N -0.686 119.613 120.300 -0.001 0.000 2.507 511 Y HA 0.284 4.796 4.550 -0.063 0.000 0.254 511 Y C 0.081 175.960 175.900 -0.036 0.000 1.171 511 Y CA -0.718 57.375 58.100 -0.012 0.000 1.238 511 Y CB 0.792 39.245 38.460 -0.011 0.000 1.148 511 Y HN 0.124 nan 8.280 nan 0.000 0.525 512 L N 5.288 126.548 121.223 0.061 0.000 2.342 512 L HA 0.253 4.555 4.340 -0.063 0.000 0.285 512 L C -2.279 174.557 176.870 -0.056 0.000 1.095 512 L CA -1.761 53.070 54.840 -0.016 0.000 0.843 512 L CB 0.774 42.821 42.059 -0.019 0.000 1.201 512 L HN -0.057 nan 8.230 nan 0.000 0.445 513 P HA 0.107 nan 4.420 nan 0.000 0.274 513 P C -0.980 176.095 177.300 -0.376 0.000 1.237 513 P CA 0.155 63.057 63.100 -0.329 0.000 0.793 513 P CB 1.027 32.389 31.700 -0.563 0.000 0.977 514 Y N -1.315 118.880 120.300 -0.175 0.000 2.466 514 Y HA 0.353 4.865 4.550 -0.063 0.000 0.285 514 Y C 0.558 176.725 175.900 0.445 0.000 1.088 514 Y CA -0.545 57.660 58.100 0.176 0.000 1.039 514 Y CB -0.163 38.386 38.460 0.149 0.000 1.363 514 Y HN -0.004 nan 8.280 nan 0.000 0.570 515 R N 3.254 123.450 120.500 -0.506 0.000 2.623 515 R HA 0.058 4.360 4.340 -0.063 0.000 0.271 515 R C -0.400 175.946 176.300 0.077 0.000 1.043 515 R CA 0.958 56.857 56.100 -0.335 0.000 1.083 515 R CB -0.045 29.988 30.300 -0.444 0.000 0.974 515 R HN 0.385 nan 8.270 nan 0.000 0.436 516 D N 0.152 120.620 120.400 0.114 0.000 2.911 516 D HA -0.255 4.347 4.640 -0.063 0.000 0.227 516 D C -0.690 175.658 176.300 0.080 0.000 1.164 516 D CA 1.256 55.312 54.000 0.093 0.000 0.782 516 D CB -1.190 39.637 40.800 0.045 0.000 1.094 516 D HN 0.454 nan 8.370 nan 0.000 0.425 517 Y N 1.541 121.810 120.300 -0.052 0.000 2.310 517 Y HA 0.261 4.773 4.550 -0.063 0.000 0.326 517 Y C 0.658 176.333 175.900 -0.375 0.000 1.151 517 Y CA -0.985 56.904 58.100 -0.351 0.000 1.195 517 Y CB 0.714 38.809 38.460 -0.609 0.000 1.210 517 Y HN -0.096 nan 8.280 nan 0.000 0.483 518 N N 5.148 123.152 118.700 -1.159 0.000 2.671 518 N HA -0.031 4.671 4.740 -0.063 0.000 0.274 518 N C -0.205 174.806 175.510 -0.831 0.000 1.188 518 N CA 0.052 52.640 53.050 -0.769 0.000 1.065 518 N CB -0.004 38.138 38.487 -0.574 0.000 1.415 518 N HN 0.788 nan 8.380 nan 0.000 0.511 519 Y N 0.802 120.916 120.300 -0.309 0.000 2.571 519 Y HA -0.152 4.360 4.550 -0.063 0.000 0.294 519 Y C 2.668 178.347 175.900 -0.367 0.000 1.141 519 Y CA 0.554 58.551 58.100 -0.172 0.000 1.308 519 Y CB 0.187 38.657 38.460 0.017 0.000 1.002 519 Y HN 0.585 nan 8.280 nan 0.000 0.551 520 S N 0.084 115.596 115.700 -0.314 0.000 2.382 520 S HA -0.187 4.246 4.470 -0.063 0.000 0.228 520 S C 1.694 176.179 174.600 -0.191 0.000 1.027 520 S CA 1.175 59.137 58.200 -0.397 0.000 0.991 520 S CB -0.772 62.348 63.200 -0.132 0.000 0.823 520 S HN 0.535 nan 8.310 nan 0.000 0.469 521 L N 0.892 122.026 121.223 -0.148 0.000 2.418 521 L HA 0.139 4.442 4.340 -0.063 0.000 0.218 521 L C 2.142 178.988 176.870 -0.039 0.000 1.125 521 L CA 0.210 54.999 54.840 -0.086 0.000 0.835 521 L CB -0.178 41.823 42.059 -0.097 0.000 0.953 521 L HN 0.255 nan 8.230 nan 0.000 0.454 522 V N -1.559 118.345 119.914 -0.017 0.000 2.825 522 V HA 0.037 4.120 4.120 -0.063 0.000 0.246 522 V C 1.228 177.363 176.094 0.067 0.000 1.068 522 V CA 0.477 62.819 62.300 0.070 0.000 1.088 522 V CB -0.151 31.791 31.823 0.198 0.000 0.733 522 V HN 0.215 nan 8.190 nan 0.000 0.468 523 M N 0.791 120.406 119.600 0.026 0.000 2.188 523 M HA 0.348 4.791 4.480 -0.063 0.000 0.354 523 M C 1.446 177.774 176.300 0.046 0.000 1.342 523 M CA 0.847 56.174 55.300 0.044 0.000 1.117 523 M CB -0.564 32.051 32.600 0.024 0.000 1.670 523 M HN 0.407 nan 8.290 nan 0.000 0.466 524 G N 2.487 111.322 108.800 0.058 0.000 2.189 524 G HA2 -0.249 3.673 3.960 -0.063 0.000 0.267 524 G HA3 -0.249 3.673 3.960 -0.063 0.000 0.267 524 G C 0.619 175.541 174.900 0.037 0.000 0.975 524 G CA 0.920 46.050 45.100 0.050 0.000 0.644 524 G HN 0.914 nan 8.290 nan 0.000 0.537 525 A N -2.174 120.668 122.820 0.037 0.000 1.921 525 A HA 0.528 4.811 4.320 -0.063 0.000 0.202 525 A C 1.989 179.593 177.584 0.033 0.000 1.721 525 A CA 1.768 53.822 52.037 0.029 0.000 1.025 525 A CB -0.157 18.856 19.000 0.021 0.000 1.060 525 A HN 0.877 nan 8.150 nan 0.000 0.535 526 C N -1.533 117.794 119.300 0.045 0.000 2.964 526 C HA 0.562 4.985 4.460 -0.063 0.000 0.358 526 C C 0.643 175.670 174.990 0.061 0.000 1.289 526 C CA -0.250 58.798 59.018 0.050 0.000 1.856 526 C CB -0.531 27.244 27.740 0.059 0.000 2.488 526 C HN 0.646 nan 8.230 nan 0.000 0.604 527 C N 0.859 120.204 119.300 0.074 0.000 3.239 527 C HA 0.622 5.044 4.460 -0.063 0.000 0.329 527 C C -1.862 173.176 174.990 0.080 0.000 1.252 527 C CA -0.280 58.786 59.018 0.080 0.000 1.323 527 C CB 1.181 28.985 27.740 0.107 0.000 1.663 527 C HN 0.528 nan 8.230 nan 0.000 0.487 528 E N 1.605 121.845 120.200 0.066 0.000 2.378 528 E HA 0.531 4.843 4.350 -0.063 0.000 0.265 528 E C -0.431 176.203 176.600 0.058 0.000 0.932 528 E CA -0.515 55.922 56.400 0.062 0.000 0.795 528 E CB 0.553 30.280 29.700 0.045 0.000 1.296 528 E HN 0.589 nan 8.360 nan 0.000 0.438 529 N N -0.596 118.138 118.700 0.056 0.000 2.707 529 N HA -0.146 4.556 4.740 -0.063 0.000 0.253 529 N C -0.956 174.573 175.510 0.033 0.000 0.998 529 N CA 0.472 53.548 53.050 0.043 0.000 0.751 529 N CB -1.606 36.904 38.487 0.038 0.000 0.920 529 N HN 0.200 nan 8.380 nan 0.000 0.539 530 V N 1.379 121.316 119.914 0.038 0.000 2.470 530 V HA 0.081 4.163 4.120 -0.063 0.000 0.276 530 V C 1.937 178.031 176.094 0.001 0.000 1.040 530 V CA -0.066 62.267 62.300 0.056 0.000 1.008 530 V CB 0.674 32.567 31.823 0.116 0.000 0.990 530 V HN 0.412 nan 8.190 nan 0.000 0.477 531 I N 1.736 122.317 120.570 0.019 0.000 4.082 531 I HA 0.734 4.867 4.170 -0.063 0.000 0.337 531 I C 0.774 176.903 176.117 0.019 0.000 1.352 531 I CA 0.413 61.693 61.300 -0.034 0.000 1.097 531 I CB 0.284 38.257 38.000 -0.045 0.000 1.048 531 I HN 0.705 nan 8.210 nan 0.000 0.393 532 G N 1.450 110.345 108.800 0.159 0.000 2.439 532 G HA2 0.193 4.115 3.960 -0.063 0.000 0.186 532 G HA3 0.193 4.115 3.960 -0.063 0.000 0.186 532 G C -1.764 173.280 174.900 0.239 0.000 1.260 532 G CA -0.181 45.072 45.100 0.254 0.000 1.020 532 G HN 0.439 nan 8.290 nan 0.000 0.470 533 Y N -2.361 117.950 120.300 0.019 0.000 2.609 533 Y HA 0.863 5.376 4.550 -0.063 0.000 0.336 533 Y C -0.770 175.085 175.900 -0.075 0.000 1.129 533 Y CA -1.825 56.191 58.100 -0.139 0.000 1.040 533 Y CB 1.876 40.052 38.460 -0.473 0.000 1.310 533 Y HN 0.767 nan 8.280 nan 0.000 0.460 534 M N 4.011 123.686 119.600 0.124 0.000 2.072 534 M HA 0.593 5.036 4.480 -0.063 0.000 0.331 534 M C -3.006 173.373 176.300 0.132 0.000 1.004 534 M CA -3.138 52.206 55.300 0.073 0.000 0.952 534 M CB 0.777 33.402 32.600 0.042 0.000 1.511 534 M HN 0.495 nan 8.290 nan 0.000 0.422 535 P HA 0.298 nan 4.420 nan 0.000 0.276 535 P C -1.164 176.176 177.300 0.066 0.000 1.243 535 P CA -0.115 63.063 63.100 0.130 0.000 0.768 535 P CB 0.275 32.061 31.700 0.143 0.000 0.856 536 I N 5.143 125.742 120.570 0.049 0.000 2.382 536 I HA 0.281 4.414 4.170 -0.063 0.000 0.286 536 I C -2.155 173.979 176.117 0.029 0.000 1.002 536 I CA -2.891 58.430 61.300 0.034 0.000 1.135 536 I CB 1.003 39.021 38.000 0.031 0.000 1.288 536 I HN 0.145 nan 8.210 nan 0.000 0.448 537 P HA 0.117 nan 4.420 nan 0.000 0.266 537 P C -0.479 176.833 177.300 0.020 0.000 1.195 537 P CA -0.035 63.078 63.100 0.022 0.000 0.768 537 P CB 0.728 32.438 31.700 0.017 0.000 0.838 538 V N 3.194 123.120 119.914 0.019 0.000 2.409 538 V HA 0.615 4.697 4.120 -0.063 0.000 0.291 538 V C 0.798 176.903 176.094 0.018 0.000 1.020 538 V CA -0.267 62.044 62.300 0.019 0.000 0.848 538 V CB 1.456 33.290 31.823 0.018 0.000 0.990 538 V HN 0.774 nan 8.190 nan 0.000 0.430 539 G N 2.601 111.413 108.800 0.019 0.000 2.521 539 G HA2 0.634 4.557 3.960 -0.063 0.000 0.323 539 G HA3 0.634 4.557 3.960 -0.063 0.000 0.323 539 G C -1.202 173.710 174.900 0.021 0.000 1.211 539 G CA -0.653 44.458 45.100 0.018 0.000 0.979 539 G HN 0.642 nan 8.290 nan 0.000 0.490 540 V N -0.207 119.720 119.914 0.022 0.000 2.487 540 V HA 0.751 4.834 4.120 -0.063 0.000 0.298 540 V C -0.257 175.854 176.094 0.027 0.000 1.028 540 V CA -0.535 61.781 62.300 0.026 0.000 0.860 540 V CB 1.254 33.093 31.823 0.026 0.000 0.991 540 V HN 1.229 nan 8.190 nan 0.000 0.427 541 A N 4.841 127.681 122.820 0.032 0.000 2.287 541 A HA 1.014 5.296 4.320 -0.063 0.000 0.317 541 A C 0.171 177.781 177.584 0.043 0.000 1.220 541 A CA 0.262 52.319 52.037 0.033 0.000 0.835 541 A CB 1.007 20.025 19.000 0.030 0.000 1.180 541 A HN 2.024 nan 8.150 nan 0.000 0.500 542 G N 1.956 110.780 108.800 0.040 0.000 2.321 542 G HA2 0.520 4.443 3.960 -0.063 0.000 0.298 542 G HA3 0.520 4.443 3.960 -0.063 0.000 0.298 542 G C -3.517 171.403 174.900 0.033 0.000 1.385 542 G CA -0.632 44.496 45.100 0.048 0.000 0.856 542 G HN 0.583 nan 8.290 nan 0.000 0.584 543 P HA 0.434 nan 4.420 nan 0.000 0.281 543 P C -0.545 176.790 177.300 0.057 0.000 1.252 543 P CA -0.439 62.685 63.100 0.040 0.000 0.778 543 P CB 1.664 33.373 31.700 0.014 0.000 0.895 544 L N 5.161 126.444 121.223 0.100 0.000 2.283 544 L HA 0.226 4.529 4.340 -0.063 0.000 0.287 544 L C -0.563 176.393 176.870 0.144 0.000 1.073 544 L CA -0.261 54.652 54.840 0.122 0.000 0.822 544 L CB -0.285 41.865 42.059 0.152 0.000 1.186 544 L HN 0.382 nan 8.230 nan 0.000 0.436 545 C N 6.329 125.683 119.300 0.090 0.000 2.349 545 C HA 0.569 4.991 4.460 -0.063 0.000 0.348 545 C C -0.063 174.990 174.990 0.105 0.000 1.223 545 C CA -0.631 58.430 59.018 0.072 0.000 1.746 545 C CB -0.593 27.169 27.740 0.037 0.000 2.360 545 C HN 0.713 nan 8.230 nan 0.000 0.533 546 L N 4.602 125.920 121.223 0.158 0.000 2.476 546 L HA 0.446 4.749 4.340 -0.063 0.000 0.269 546 L C -0.495 176.481 176.870 0.176 0.000 0.965 546 L CA 0.427 55.377 54.840 0.182 0.000 0.845 546 L CB 1.039 43.254 42.059 0.259 0.000 1.259 546 L HN 0.725 nan 8.230 nan 0.000 0.403 547 D N 4.162 124.627 120.400 0.108 0.000 2.697 547 D HA -0.242 4.360 4.640 -0.063 0.000 0.238 547 D C 0.418 176.755 176.300 0.061 0.000 1.152 547 D CA 1.326 55.377 54.000 0.086 0.000 0.666 547 D CB -0.490 40.374 40.800 0.105 0.000 1.037 547 D HN 0.971 nan 8.370 nan 0.000 0.423 548 E N -2.360 117.862 120.200 0.036 0.000 3.370 548 E HA -0.298 4.014 4.350 -0.063 0.000 0.291 548 E C 0.219 176.799 176.600 -0.034 0.000 0.916 548 E CA 1.508 57.911 56.400 0.005 0.000 0.981 548 E CB -0.558 29.145 29.700 0.005 0.000 1.498 548 E HN 0.559 nan 8.360 nan 0.000 0.452 549 K N 0.035 120.401 120.400 -0.057 0.000 2.313 549 K HA 0.586 4.869 4.320 -0.063 0.000 0.235 549 K C -0.415 176.020 176.600 -0.274 0.000 1.035 549 K CA -0.766 55.393 56.287 -0.214 0.000 0.868 549 K CB 1.548 33.839 32.500 -0.349 0.000 1.232 549 K HN -0.062 nan 8.250 nan 0.000 0.459 550 E N 0.797 120.728 120.200 -0.448 0.000 2.248 550 E HA 0.380 4.692 4.350 -0.063 0.000 0.267 550 E C -1.463 174.813 176.600 -0.540 0.000 0.877 550 E CA -0.545 55.659 56.400 -0.327 0.000 0.759 550 E CB 1.428 31.032 29.700 -0.160 0.000 1.182 550 E HN 0.250 nan 8.360 nan 0.000 0.418 551 F N 1.376 121.328 119.950 0.004 0.000 2.540 551 F HA 0.275 4.765 4.527 -0.062 0.000 0.317 551 F C 0.070 175.873 175.800 0.005 0.000 1.104 551 F CA -1.023 56.979 58.000 0.004 0.000 0.913 551 F CB 1.838 40.841 39.000 0.005 0.000 1.170 551 F HN 0.109 nan 8.300 nan 0.000 0.450 552 Q N 3.290 123.202 119.800 0.186 0.000 2.400 552 Q HA 0.357 4.659 4.340 -0.063 0.000 0.255 552 Q C -0.806 175.258 176.000 0.107 0.000 1.008 552 Q CA -0.496 55.373 55.803 0.110 0.000 0.841 552 Q CB 2.030 30.808 28.738 0.066 0.000 1.220 552 Q HN 0.376 nan 8.270 nan 0.000 0.474 553 V N 5.943 125.909 119.914 0.087 0.000 2.385 553 V HA 0.252 4.335 4.120 -0.063 0.000 0.269 553 V C -1.916 174.202 176.094 0.040 0.000 1.043 553 V CA -1.553 60.781 62.300 0.058 0.000 0.906 553 V CB 1.003 32.850 31.823 0.040 0.000 0.995 553 V HN 0.533 nan 8.190 nan 0.000 0.467 554 P HA 0.401 nan 4.420 nan 0.000 0.278 554 P C -0.864 176.453 177.300 0.028 0.000 1.238 554 P CA -0.407 62.711 63.100 0.029 0.000 0.794 554 P CB 0.975 32.691 31.700 0.026 0.000 0.955 555 M N 1.792 121.408 119.600 0.027 0.000 2.206 555 M HA 0.444 4.886 4.480 -0.063 0.000 0.272 555 M C -0.871 175.445 176.300 0.026 0.000 1.012 555 M CA -0.555 54.761 55.300 0.027 0.000 0.986 555 M CB 2.511 35.124 32.600 0.022 0.000 1.740 555 M HN 0.288 nan 8.290 nan 0.000 0.472 556 A N 2.505 125.343 122.820 0.030 0.000 2.253 556 A HA 0.802 5.085 4.320 -0.063 0.000 0.316 556 A C -0.283 177.316 177.584 0.026 0.000 1.327 556 A CA -0.341 51.713 52.037 0.028 0.000 0.917 556 A CB 0.783 19.802 19.000 0.031 0.000 1.162 556 A HN 0.731 nan 8.150 nan 0.000 0.535 557 T N 0.117 114.684 114.554 0.022 0.000 2.821 557 T HA 0.544 4.856 4.350 -0.063 0.000 0.306 557 T C 0.557 175.267 174.700 0.017 0.000 1.313 557 T CA 0.390 62.502 62.100 0.019 0.000 1.012 557 T CB 1.436 70.316 68.868 0.020 0.000 1.298 557 T HN 1.001 nan 8.240 nan 0.000 0.502 558 T N -0.732 113.831 114.554 0.014 0.000 3.084 558 T HA 0.348 4.661 4.350 -0.063 0.000 0.270 558 T C 0.334 175.039 174.700 0.008 0.000 1.008 558 T CA -0.235 61.871 62.100 0.010 0.000 0.900 558 T CB -0.056 68.817 68.868 0.009 0.000 1.084 558 T HN 0.615 nan 8.240 nan 0.000 0.538 559 E N 1.753 121.960 120.200 0.011 0.000 2.180 559 E HA 0.477 4.789 4.350 -0.063 0.000 0.283 559 E C 0.700 177.304 176.600 0.007 0.000 1.061 559 E CA -0.637 55.769 56.400 0.010 0.000 0.861 559 E CB 0.194 29.905 29.700 0.017 0.000 1.056 559 E HN 0.450 nan 8.360 nan 0.000 0.407 560 G N 3.146 111.946 108.800 -0.000 0.000 2.265 560 G HA2 0.004 3.927 3.960 -0.063 0.000 0.240 560 G HA3 0.004 3.927 3.960 -0.063 0.000 0.240 560 G C 0.547 175.444 174.900 -0.005 0.000 1.270 560 G CA 0.053 45.150 45.100 -0.004 0.000 0.901 560 G HN 0.962 nan 8.290 nan 0.000 0.507 561 C N 1.220 120.519 119.300 -0.003 0.000 5.319 561 C HA -0.193 4.230 4.460 -0.063 0.000 0.239 561 C C 2.314 177.310 174.990 0.009 0.000 1.472 561 C CA 0.466 59.481 59.018 -0.004 0.000 1.403 561 C CB -2.062 25.667 27.740 -0.019 0.000 2.126 561 C HN 0.856 nan 8.230 nan 0.000 0.613 562 L N 1.511 122.747 121.223 0.022 0.000 2.017 562 L HA -0.064 4.239 4.340 -0.063 0.000 0.208 562 L C 2.273 179.173 176.870 0.050 0.000 1.073 562 L CA 2.713 57.583 54.840 0.050 0.000 0.745 562 L CB -0.513 41.581 42.059 0.057 0.000 0.894 562 L HN 0.345 nan 8.230 nan 0.000 0.432 563 V N -0.118 119.815 119.914 0.033 0.000 2.358 563 V HA -0.218 3.865 4.120 -0.063 0.000 0.246 563 V C 2.755 178.865 176.094 0.026 0.000 1.047 563 V CA 1.458 63.776 62.300 0.029 0.000 1.035 563 V CB -1.295 30.542 31.823 0.022 0.000 0.658 563 V HN 0.592 nan 8.190 nan 0.000 0.452 564 A N -0.632 122.199 122.820 0.019 0.000 1.898 564 A HA -0.219 4.063 4.320 -0.063 0.000 0.216 564 A C 2.558 180.152 177.584 0.018 0.000 1.181 564 A CA 2.145 54.191 52.037 0.014 0.000 0.620 564 A CB -0.749 18.255 19.000 0.006 0.000 0.819 564 A HN 0.468 nan 8.150 nan 0.000 0.442 565 S N -0.880 114.833 115.700 0.022 0.000 2.356 565 S HA -0.143 4.290 4.470 -0.063 0.000 0.223 565 S C 2.063 176.690 174.600 0.045 0.000 1.032 565 S CA 2.225 60.441 58.200 0.027 0.000 1.005 565 S CB -0.584 62.630 63.200 0.024 0.000 0.867 565 S HN 0.620 nan 8.310 nan 0.000 0.449 566 T N 2.373 116.961 114.554 0.057 0.000 2.788 566 T HA -0.050 4.262 4.350 -0.063 0.000 0.268 566 T C 1.859 176.581 174.700 0.036 0.000 1.044 566 T CA 1.125 63.257 62.100 0.053 0.000 1.139 566 T CB -0.548 68.346 68.868 0.044 0.000 0.867 566 T HN 0.401 nan 8.240 nan 0.000 0.454 567 N N 1.035 119.753 118.700 0.031 0.000 2.223 567 N HA -0.083 4.619 4.740 -0.063 0.000 0.185 567 N C 2.058 177.581 175.510 0.023 0.000 1.016 567 N CA 0.926 53.991 53.050 0.026 0.000 0.863 567 N CB -0.135 38.365 38.487 0.022 0.000 0.983 567 N HN 0.372 nan 8.380 nan 0.000 0.429 568 R N -0.026 120.487 120.500 0.022 0.000 2.075 568 R HA -0.052 4.251 4.340 -0.063 0.000 0.232 568 R C 2.179 178.491 176.300 0.020 0.000 1.126 568 R CA 1.461 57.572 56.100 0.018 0.000 0.963 568 R CB -0.501 29.807 30.300 0.014 0.000 0.858 568 R HN 0.175 nan 8.270 nan 0.000 0.435 569 G N -0.018 108.798 108.800 0.026 0.000 2.422 569 G HA2 -0.260 3.663 3.960 -0.063 0.000 0.218 569 G HA3 -0.260 3.663 3.960 -0.063 0.000 0.218 569 G C 1.484 176.397 174.900 0.022 0.000 1.146 569 G CA 0.922 46.037 45.100 0.025 0.000 0.769 569 G HN 0.411 nan 8.290 nan 0.000 0.547 570 C N -0.184 119.132 119.300 0.025 0.000 2.446 570 C HA 0.083 4.505 4.460 -0.063 0.000 0.277 570 C C 2.825 177.830 174.990 0.024 0.000 1.275 570 C CA 0.860 59.895 59.018 0.028 0.000 1.727 570 C CB -0.617 27.144 27.740 0.034 0.000 2.010 570 C HN 0.480 nan 8.230 nan 0.000 0.486 571 R N 1.881 122.394 120.500 0.021 0.000 2.081 571 R HA -0.053 4.250 4.340 -0.063 0.000 0.235 571 R C 2.119 178.428 176.300 0.015 0.000 1.131 571 R CA 2.118 58.228 56.100 0.017 0.000 0.960 571 R CB -0.813 29.496 30.300 0.014 0.000 0.856 571 R HN 0.443 nan 8.270 nan 0.000 0.436 572 A N 0.172 123.001 122.820 0.015 0.000 1.902 572 A HA -0.080 4.202 4.320 -0.063 0.000 0.217 572 A C 2.306 179.899 177.584 0.014 0.000 1.181 572 A CA 1.582 53.627 52.037 0.013 0.000 0.623 572 A CB -0.545 18.462 19.000 0.012 0.000 0.818 572 A HN 0.370 nan 8.150 nan 0.000 0.443 573 I N -0.423 120.155 120.570 0.015 0.000 2.252 573 I HA -0.173 3.959 4.170 -0.063 0.000 0.245 573 I C 2.652 178.781 176.117 0.020 0.000 1.102 573 I CA 1.105 62.415 61.300 0.016 0.000 1.385 573 I CB -0.439 37.571 38.000 0.018 0.000 1.064 573 I HN 0.396 nan 8.210 nan 0.000 0.414 574 G N 0.658 109.470 108.800 0.020 0.000 2.408 574 G HA2 -0.147 3.775 3.960 -0.063 0.000 0.217 574 G HA3 -0.147 3.775 3.960 -0.063 0.000 0.217 574 G C 1.632 176.541 174.900 0.015 0.000 1.150 574 G CA 0.314 45.425 45.100 0.019 0.000 0.776 574 G HN 0.280 nan 8.290 nan 0.000 0.542 575 L N 0.800 122.032 121.223 0.014 0.000 2.478 575 L HA 0.154 4.457 4.340 -0.063 0.000 0.223 575 L C 2.516 179.395 176.870 0.015 0.000 1.140 575 L CA 0.416 55.264 54.840 0.013 0.000 0.842 575 L CB 0.126 42.192 42.059 0.012 0.000 0.953 575 L HN 0.309 nan 8.230 nan 0.000 0.452 576 G N -1.470 107.340 108.800 0.018 0.000 3.284 576 G HA2 0.341 4.263 3.960 -0.063 0.000 0.236 576 G HA3 0.341 4.263 3.960 -0.063 0.000 0.236 576 G C 1.189 176.104 174.900 0.025 0.000 1.158 576 G CA 0.485 45.598 45.100 0.022 0.000 0.774 576 G HN 0.417 nan 8.290 nan 0.000 0.545 577 G N -1.387 107.426 108.800 0.021 0.000 2.234 577 G HA2 0.285 4.207 3.960 -0.063 0.000 0.235 577 G HA3 0.285 4.207 3.960 -0.063 0.000 0.235 577 G C 0.941 175.856 174.900 0.025 0.000 0.997 577 G CA 0.578 45.691 45.100 0.022 0.000 0.623 577 G HN 2.171 nan 8.290 nan 0.000 0.514 578 G N -1.021 107.795 108.800 0.027 0.000 2.525 578 G HA2 0.520 4.443 3.960 -0.063 0.000 0.685 578 G HA3 0.520 4.443 3.960 -0.063 0.000 0.685 578 G C -0.065 174.857 174.900 0.036 0.000 1.290 578 G CA 0.841 45.960 45.100 0.032 0.000 0.915 578 G HN 2.182 nan 8.290 nan 0.000 0.548 579 A N -0.453 122.392 122.820 0.042 0.000 2.311 579 A HA 0.958 5.240 4.320 -0.063 0.000 0.334 579 A C 0.367 177.979 177.584 0.048 0.000 1.139 579 A CA 0.493 52.552 52.037 0.037 0.000 0.830 579 A CB 1.487 20.505 19.000 0.030 0.000 1.234 579 A HN 1.933 nan 8.150 nan 0.000 0.483 580 S N 0.219 115.946 115.700 0.044 0.000 2.526 580 S HA 0.789 5.221 4.470 -0.063 0.000 0.293 580 S C -0.364 174.258 174.600 0.038 0.000 1.092 580 S CA -0.359 57.869 58.200 0.047 0.000 0.980 580 S CB 1.613 64.844 63.200 0.052 0.000 1.048 580 S HN 1.395 nan 8.310 nan 0.000 0.483 581 S N 2.151 117.871 115.700 0.035 0.000 2.588 581 S HA 0.825 5.258 4.470 -0.063 0.000 0.275 581 S C -1.569 173.042 174.600 0.018 0.000 1.130 581 S CA -1.106 57.106 58.200 0.021 0.000 0.855 581 S CB 1.616 64.821 63.200 0.009 0.000 1.116 581 S HN 0.529 nan 8.310 nan 0.000 0.472 582 R N 0.980 121.485 120.500 0.009 0.000 2.548 582 R HA 0.467 4.770 4.340 -0.063 0.000 0.280 582 R C -1.579 174.718 176.300 -0.005 0.000 1.061 582 R CA -0.662 55.441 56.100 0.005 0.000 0.915 582 R CB 1.880 32.183 30.300 0.006 0.000 1.210 582 R HN 0.633 nan 8.270 nan 0.000 0.442 583 V N 5.256 125.167 119.914 -0.006 0.000 2.427 583 V HA 0.156 4.238 4.120 -0.063 0.000 0.268 583 V C 1.583 177.669 176.094 -0.013 0.000 1.046 583 V CA 0.021 62.314 62.300 -0.011 0.000 0.970 583 V CB 0.886 32.703 31.823 -0.011 0.000 1.001 583 V HN 0.630 nan 8.190 nan 0.000 0.476 584 L N 3.980 125.191 121.223 -0.021 0.000 2.298 584 L HA 0.524 4.827 4.340 -0.063 0.000 0.209 584 L C 0.922 177.776 176.870 -0.027 0.000 1.084 584 L CA 0.782 55.606 54.840 -0.027 0.000 0.816 584 L CB -0.024 42.011 42.059 -0.040 0.000 0.967 584 L HN 0.729 nan 8.230 nan 0.000 0.460 585 A N -0.853 121.951 122.820 -0.025 0.000 2.606 585 A HA 0.637 4.919 4.320 -0.063 0.000 0.293 585 A C -1.919 175.657 177.584 -0.013 0.000 1.082 585 A CA -0.374 51.651 52.037 -0.021 0.000 0.685 585 A CB 1.893 20.875 19.000 -0.030 0.000 1.284 585 A HN -0.041 nan 8.150 nan 0.000 0.408 586 D N -0.434 119.963 120.400 -0.005 0.000 2.764 586 D HA 0.559 5.161 4.640 -0.063 0.000 0.227 586 D C -0.589 175.719 176.300 0.013 0.000 1.347 586 D CA 0.925 54.926 54.000 0.002 0.000 0.953 586 D CB 1.552 42.352 40.800 -0.001 0.000 1.476 586 D HN 1.503 nan 8.370 nan 0.000 0.585 587 G N 2.443 111.255 108.800 0.020 0.000 2.030 587 G HA2 0.362 4.284 3.960 -0.063 0.000 0.309 587 G HA3 0.362 4.284 3.960 -0.063 0.000 0.309 587 G C -0.867 174.062 174.900 0.048 0.000 1.668 587 G CA -0.925 44.199 45.100 0.039 0.000 0.926 587 G HN 0.355 nan 8.290 nan 0.000 0.652 588 M N 2.532 122.171 119.600 0.065 0.000 2.243 588 M HA 0.683 5.126 4.480 -0.063 0.000 0.341 588 M C 0.804 177.171 176.300 0.111 0.000 1.130 588 M CA -0.170 55.176 55.300 0.077 0.000 1.162 588 M CB 0.730 33.376 32.600 0.076 0.000 1.497 588 M HN 0.870 nan 8.290 nan 0.000 0.456 589 T N 2.088 116.708 114.554 0.110 0.000 2.916 589 T HA 0.873 5.185 4.350 -0.063 0.000 0.292 589 T C -0.877 173.927 174.700 0.173 0.000 1.055 589 T CA -1.022 61.165 62.100 0.145 0.000 1.009 589 T CB 1.698 70.623 68.868 0.095 0.000 1.118 589 T HN 0.748 nan 8.240 nan 0.000 0.497 590 R N -0.003 120.648 120.500 0.251 0.000 2.621 590 R HA 0.703 5.006 4.340 -0.063 0.000 0.284 590 R C -0.351 176.161 176.300 0.353 0.000 0.998 590 R CA -0.560 55.691 56.100 0.253 0.000 0.895 590 R CB 1.791 32.223 30.300 0.219 0.000 1.195 590 R HN 1.103 nan 8.270 nan 0.000 0.450 591 G N 4.985 113.976 108.800 0.318 0.000 4.519 591 G HA2 0.320 4.242 3.960 -0.063 0.000 0.336 591 G HA3 0.320 4.242 3.960 -0.063 0.000 0.336 591 G C -2.498 172.638 174.900 0.392 0.000 1.491 591 G CA -1.177 44.174 45.100 0.419 0.000 1.008 591 G HN 0.466 nan 8.290 nan 0.000 0.515 592 P HA 0.130 nan 4.420 nan 0.000 0.270 592 P C -0.144 177.250 177.300 0.157 0.000 1.223 592 P CA -0.095 63.147 63.100 0.237 0.000 0.785 592 P CB 2.241 34.078 31.700 0.230 0.000 0.923 593 V N 3.325 123.255 119.914 0.027 0.000 2.417 593 V HA 0.427 4.509 4.120 -0.063 0.000 0.291 593 V C -0.177 175.811 176.094 -0.178 0.000 1.024 593 V CA -0.710 61.435 62.300 -0.259 0.000 0.861 593 V CB 1.374 32.984 31.823 -0.355 0.000 0.985 593 V HN 0.446 nan 8.190 nan 0.000 0.436 594 V N 5.278 125.064 119.914 -0.214 0.000 2.919 594 V HA 0.795 4.877 4.120 -0.063 0.000 0.316 594 V C -0.576 175.415 176.094 -0.171 0.000 1.077 594 V CA -0.997 61.224 62.300 -0.131 0.000 0.977 594 V CB 2.073 33.860 31.823 -0.059 0.000 1.039 594 V HN 0.944 nan 8.190 nan 0.000 0.441 595 R N 3.362 123.795 120.500 -0.111 0.000 2.686 595 R HA 0.730 5.032 4.340 -0.063 0.000 0.286 595 R C -1.440 174.822 176.300 -0.064 0.000 0.969 595 R CA -0.869 55.173 56.100 -0.096 0.000 0.898 595 R CB 1.919 32.175 30.300 -0.073 0.000 1.183 595 R HN 0.544 nan 8.270 nan 0.000 0.456 596 L N 2.338 123.523 121.223 -0.064 0.000 2.331 596 L HA 0.410 4.712 4.340 -0.063 0.000 0.268 596 L C -1.533 175.323 176.870 -0.024 0.000 1.015 596 L CA -2.558 52.257 54.840 -0.041 0.000 0.807 596 L CB 1.486 43.505 42.059 -0.066 0.000 1.293 596 L HN 0.323 nan 8.230 nan 0.000 0.451 597 P HA -0.048 nan 4.420 nan 0.000 0.216 597 P C -0.084 177.214 177.300 -0.004 0.000 1.150 597 P CA 1.385 64.484 63.100 -0.001 0.000 0.837 597 P CB 0.325 32.032 31.700 0.011 0.000 0.786 598 R N -2.324 118.172 120.500 -0.006 0.000 2.837 598 R HA 0.556 4.858 4.340 -0.063 0.000 0.271 598 R C 0.899 177.190 176.300 -0.014 0.000 0.993 598 R CA -0.467 55.630 56.100 -0.005 0.000 0.931 598 R CB 0.869 31.170 30.300 0.003 0.000 1.206 598 R HN -0.147 nan 8.270 nan 0.000 0.474 599 A N 0.474 123.288 122.820 -0.010 0.000 1.978 599 A HA -0.144 4.138 4.320 -0.063 0.000 0.220 599 A C 1.849 179.425 177.584 -0.013 0.000 1.170 599 A CA 1.566 53.596 52.037 -0.013 0.000 0.636 599 A CB -0.670 18.328 19.000 -0.003 0.000 0.810 599 A HN 0.748 nan 8.150 nan 0.000 0.448 600 C N -0.292 119.006 119.300 -0.005 0.000 2.422 600 C HA -0.079 4.343 4.460 -0.063 0.000 0.279 600 C C 2.249 177.236 174.990 -0.005 0.000 1.305 600 C CA 0.999 60.018 59.018 0.002 0.000 1.757 600 C CB -1.031 26.715 27.740 0.011 0.000 1.962 600 C HN 0.603 nan 8.230 nan 0.000 0.499 601 D N 1.032 121.423 120.400 -0.014 0.000 2.123 601 D HA -0.075 4.527 4.640 -0.063 0.000 0.200 601 D C 2.312 178.549 176.300 -0.105 0.000 0.976 601 D CA 1.760 55.741 54.000 -0.031 0.000 0.831 601 D CB -0.559 40.233 40.800 -0.014 0.000 0.974 601 D HN 0.605 nan 8.370 nan 0.000 0.469 602 S N 1.211 116.855 115.700 -0.094 0.000 2.382 602 S HA -0.079 4.354 4.470 -0.063 0.000 0.228 602 S C 2.225 176.761 174.600 -0.107 0.000 1.027 602 S CA 1.114 59.240 58.200 -0.124 0.000 0.991 602 S CB -0.352 62.793 63.200 -0.091 0.000 0.823 602 S HN 0.240 nan 8.310 nan 0.000 0.469 603 A N 1.794 124.578 122.820 -0.059 0.000 1.933 603 A HA -0.114 4.168 4.320 -0.063 0.000 0.218 603 A C 2.202 179.771 177.584 -0.024 0.000 1.175 603 A CA 1.586 53.605 52.037 -0.031 0.000 0.628 603 A CB -0.799 18.197 19.000 -0.007 0.000 0.814 603 A HN 0.679 nan 8.150 nan 0.000 0.444 604 E N -0.182 119.998 120.200 -0.033 0.000 2.077 604 E HA -0.132 4.181 4.350 -0.063 0.000 0.193 604 E C 1.864 178.431 176.600 -0.055 0.000 0.989 604 E CA 1.452 57.862 56.400 0.016 0.000 0.800 604 E CB -0.090 29.653 29.700 0.072 0.000 0.746 604 E HN 0.350 nan 8.360 nan 0.000 0.452 605 V N 1.493 121.205 119.914 -0.336 0.000 2.427 605 V HA -0.233 3.850 4.120 -0.063 0.000 0.248 605 V C 2.500 178.543 176.094 -0.085 0.000 1.051 605 V CA 1.953 63.935 62.300 -0.530 0.000 1.048 605 V CB -0.505 30.885 31.823 -0.722 0.000 0.666 605 V HN 0.257 nan 8.190 nan 0.000 0.456 606 K N 0.426 120.792 120.400 -0.057 0.000 2.026 606 K HA -0.190 4.092 4.320 -0.063 0.000 0.208 606 K C 2.199 178.827 176.600 0.046 0.000 1.048 606 K CA 1.671 57.958 56.287 0.001 0.000 0.929 606 K CB -0.330 32.159 32.500 -0.017 0.000 0.713 606 K HN 0.422 nan 8.250 nan 0.000 0.439 607 A N 0.232 123.089 122.820 0.063 0.000 1.933 607 A HA -0.186 4.097 4.320 -0.063 0.000 0.218 607 A C 1.886 179.553 177.584 0.139 0.000 1.175 607 A CA 1.343 53.427 52.037 0.078 0.000 0.628 607 A CB -0.933 18.115 19.000 0.080 0.000 0.814 607 A HN 0.731 nan 8.150 nan 0.000 0.444 608 W N 0.453 121.775 121.300 0.036 0.000 2.381 608 W HA -0.066 4.563 4.660 -0.050 0.000 0.301 608 W C 1.594 178.146 176.519 0.055 0.000 1.205 608 W CA 1.566 58.965 57.345 0.090 0.000 1.285 608 W CB -0.170 29.442 29.460 0.252 0.000 1.133 608 W HN 0.229 nan 8.180 nan 0.000 0.521 609 L N 0.465 121.868 121.223 0.299 0.000 2.191 609 L HA -0.165 4.138 4.340 -0.063 0.000 0.212 609 L C 2.019 178.870 176.870 -0.032 0.000 1.103 609 L CA 1.421 56.337 54.840 0.127 0.000 0.769 609 L CB -0.605 41.565 42.059 0.184 0.000 0.908 609 L HN 0.029 nan 8.230 nan 0.000 0.438 610 E N -0.755 119.414 120.200 -0.052 0.000 2.435 610 E HA -0.038 4.274 4.350 -0.063 0.000 0.195 610 E C 0.804 177.325 176.600 -0.132 0.000 1.029 610 E CA 0.331 56.667 56.400 -0.106 0.000 0.865 610 E CB 0.205 29.854 29.700 -0.085 0.000 0.833 610 E HN 0.472 nan 8.360 nan 0.000 0.510 611 T N -1.213 113.243 114.554 -0.163 0.000 2.899 611 T HA 0.054 4.366 4.350 -0.063 0.000 0.295 611 T C 1.479 176.073 174.700 -0.176 0.000 1.033 611 T CA -0.075 61.918 62.100 -0.178 0.000 1.084 611 T CB 1.683 70.417 68.868 -0.224 0.000 0.979 611 T HN 0.011 nan 8.240 nan 0.000 0.532 612 S N 0.999 116.626 115.700 -0.120 0.000 2.382 612 S HA -0.190 4.242 4.470 -0.063 0.000 0.228 612 S C 1.794 176.342 174.600 -0.085 0.000 1.027 612 S CA 0.948 59.113 58.200 -0.058 0.000 0.991 612 S CB -0.598 62.577 63.200 -0.042 0.000 0.823 612 S HN 0.900 nan 8.310 nan 0.000 0.469 613 E N 1.972 122.069 120.200 -0.172 0.000 2.072 613 E HA -0.028 4.285 4.350 -0.063 0.000 0.190 613 E C 2.219 178.569 176.600 -0.416 0.000 0.982 613 E CA 1.290 57.563 56.400 -0.212 0.000 0.803 613 E CB -1.255 28.346 29.700 -0.164 0.000 0.755 613 E HN 0.578 nan 8.360 nan 0.000 0.453 614 G N 0.740 109.080 108.800 -0.767 0.000 2.402 614 G HA2 -0.254 3.668 3.960 -0.063 0.000 0.216 614 G HA3 -0.254 3.668 3.960 -0.063 0.000 0.216 614 G C 1.366 175.803 174.900 -0.772 0.000 1.162 614 G CA 0.672 44.834 45.100 -1.562 0.000 0.777 614 G HN 0.322 nan 8.290 nan 0.000 0.539 615 F N 2.482 122.138 119.950 -0.490 0.000 2.234 615 F HA 0.164 4.651 4.527 -0.067 0.000 0.299 615 F C 2.659 178.375 175.800 -0.140 0.000 1.087 615 F CA 1.006 58.864 58.000 -0.237 0.000 1.340 615 F CB -0.187 38.703 39.000 -0.184 0.000 1.031 615 F HN 0.217 nan 8.300 nan 0.000 0.500 616 A N -0.131 122.536 122.820 -0.254 0.000 1.902 616 A HA -0.106 4.177 4.320 -0.063 0.000 0.217 616 A C 2.329 179.787 177.584 -0.210 0.000 1.181 616 A CA 1.848 53.736 52.037 -0.249 0.000 0.623 616 A CB -1.365 17.575 19.000 -0.100 0.000 0.818 616 A HN 0.252 nan 8.150 nan 0.000 0.443 617 V N 0.545 120.366 119.914 -0.154 0.000 2.343 617 V HA -0.237 3.845 4.120 -0.063 0.000 0.247 617 V C 2.411 178.519 176.094 0.025 0.000 1.051 617 V CA 1.775 64.064 62.300 -0.018 0.000 1.036 617 V CB -0.556 31.293 31.823 0.043 0.000 0.654 617 V HN 0.518 nan 8.190 nan 0.000 0.451 618 I N 0.011 120.569 120.570 -0.019 0.000 2.353 618 I HA -0.175 3.957 4.170 -0.063 0.000 0.248 618 I C 2.401 178.522 176.117 0.007 0.000 1.119 618 I CA 1.586 62.941 61.300 0.091 0.000 1.417 618 I CB -1.074 37.033 38.000 0.178 0.000 1.078 618 I HN 0.382 nan 8.210 nan 0.000 0.421 619 K N 1.337 121.564 120.400 -0.289 0.000 2.057 619 K HA -0.238 4.044 4.320 -0.063 0.000 0.207 619 K C 2.083 178.657 176.600 -0.043 0.000 1.049 619 K CA 1.658 57.771 56.287 -0.290 0.000 0.931 619 K CB -0.049 32.058 32.500 -0.655 0.000 0.714 619 K HN 0.241 nan 8.250 nan 0.000 0.440 620 E N -0.093 120.078 120.200 -0.047 0.000 2.058 620 E HA -0.235 4.078 4.350 -0.063 0.000 0.194 620 E C 1.776 178.416 176.600 0.067 0.000 0.997 620 E CA 1.363 57.774 56.400 0.017 0.000 0.801 620 E CB -0.191 29.519 29.700 0.017 0.000 0.746 620 E HN 0.453 nan 8.360 nan 0.000 0.450 621 A N 0.310 123.187 122.820 0.095 0.000 1.898 621 A HA -0.153 4.130 4.320 -0.063 0.000 0.216 621 A C 2.034 179.684 177.584 0.109 0.000 1.181 621 A CA 1.229 53.327 52.037 0.102 0.000 0.620 621 A CB -0.891 18.186 19.000 0.129 0.000 0.819 621 A HN 0.510 nan 8.150 nan 0.000 0.442 622 F N 1.129 121.089 119.950 0.017 0.000 2.075 622 F HA -0.210 4.276 4.527 -0.068 0.000 0.297 622 F C 1.628 177.435 175.800 0.013 0.000 1.113 622 F CA 2.191 60.199 58.000 0.014 0.000 1.218 622 F CB -0.060 38.975 39.000 0.059 0.000 0.984 622 F HN 0.235 nan 8.300 nan 0.000 0.472 623 D N -0.480 120.101 120.400 0.301 0.000 2.269 623 D HA -0.116 4.486 4.640 -0.063 0.000 0.208 623 D C 2.421 178.761 176.300 0.067 0.000 0.963 623 D CA 1.243 55.366 54.000 0.205 0.000 0.864 623 D CB -0.454 40.438 40.800 0.154 0.000 0.936 623 D HN 0.370 nan 8.370 nan 0.000 0.505 624 S N -0.357 115.363 115.700 0.034 0.000 2.474 624 S HA -0.130 4.303 4.470 -0.063 0.000 0.235 624 S C 1.917 176.495 174.600 -0.037 0.000 0.997 624 S CA 1.369 59.568 58.200 -0.001 0.000 0.949 624 S CB -0.701 62.502 63.200 0.005 0.000 0.766 624 S HN 0.327 nan 8.310 nan 0.000 0.517 625 T N -1.724 112.784 114.554 -0.078 0.000 3.055 625 T HA 0.279 4.592 4.350 -0.063 0.000 0.265 625 T C 0.633 175.279 174.700 -0.091 0.000 1.111 625 T CA 0.461 62.494 62.100 -0.112 0.000 1.118 625 T CB -0.217 68.524 68.868 -0.210 0.000 0.909 625 T HN 0.446 nan 8.240 nan 0.000 0.501 626 S N 0.158 115.817 115.700 -0.069 0.000 2.586 626 S HA 0.322 4.754 4.470 -0.063 0.000 0.277 626 S C 0.610 175.164 174.600 -0.077 0.000 1.131 626 S CA -0.738 57.426 58.200 -0.060 0.000 0.848 626 S CB 1.279 64.470 63.200 -0.016 0.000 1.091 626 S HN 0.443 nan 8.310 nan 0.000 0.453 627 R N 1.438 121.819 120.500 -0.198 0.000 2.189 627 R HA 0.059 4.362 4.340 -0.063 0.000 0.223 627 R C 0.865 176.985 176.300 -0.300 0.000 1.092 627 R CA 1.565 57.484 56.100 -0.302 0.000 0.989 627 R CB -0.570 29.452 30.300 -0.463 0.000 0.876 627 R HN 0.593 nan 8.270 nan 0.000 0.457 628 F N 1.557 121.531 119.950 0.041 0.000 2.698 628 F HA 0.324 4.813 4.527 -0.064 0.000 0.295 628 F C 1.278 177.140 175.800 0.103 0.000 1.124 628 F CA -0.297 57.739 58.000 0.060 0.000 1.426 628 F CB 0.246 39.276 39.000 0.050 0.000 1.120 628 F HN 0.017 nan 8.300 nan 0.000 0.583 629 A N 1.492 124.465 122.820 0.256 0.000 2.535 629 A HA 0.301 4.583 4.320 -0.063 0.000 0.290 629 A C -0.010 177.781 177.584 0.344 0.000 1.270 629 A CA 0.107 52.343 52.037 0.332 0.000 0.937 629 A CB -0.476 18.625 19.000 0.168 0.000 1.096 629 A HN 0.237 nan 8.150 nan 0.000 0.534 630 R N 2.110 122.796 120.500 0.309 0.000 2.415 630 R HA 0.351 4.653 4.340 -0.063 0.000 0.292 630 R C -0.940 175.414 176.300 0.091 0.000 1.295 630 R CA -0.538 55.674 56.100 0.185 0.000 1.137 630 R CB 0.803 31.190 30.300 0.145 0.000 1.135 630 R HN 0.666 nan 8.270 nan 0.000 0.560 631 L N 2.582 123.795 121.223 -0.017 0.000 2.462 631 L HA 0.149 4.451 4.340 -0.063 0.000 0.272 631 L C 0.084 176.980 176.870 0.042 0.000 1.166 631 L CA 0.827 55.533 54.840 -0.223 0.000 0.880 631 L CB 0.479 42.290 42.059 -0.412 0.000 1.142 631 L HN 0.592 nan 8.230 nan 0.000 0.473 632 Q N 2.362 122.185 119.800 0.038 0.000 2.162 632 Q HA 0.265 4.567 4.340 -0.063 0.000 0.197 632 Q C -0.377 175.680 176.000 0.095 0.000 1.013 632 Q CA -1.009 54.844 55.803 0.083 0.000 1.040 632 Q CB 0.539 29.291 28.738 0.022 0.000 1.114 632 Q HN 0.425 nan 8.270 nan 0.000 0.547 633 K N 0.808 121.163 120.400 -0.074 0.000 2.550 633 K HA -0.042 4.240 4.320 -0.063 0.000 0.280 633 K C -1.125 175.375 176.600 -0.167 0.000 0.987 633 K CA 0.194 56.312 56.287 -0.282 0.000 1.048 633 K CB 0.007 32.359 32.500 -0.246 0.000 0.879 633 K HN 0.278 nan 8.250 nan 0.000 0.491 634 L N 4.304 125.388 121.223 -0.232 0.000 2.350 634 L HA 0.295 4.597 4.340 -0.063 0.000 0.275 634 L C -0.410 176.400 176.870 -0.100 0.000 1.099 634 L CA 0.060 54.819 54.840 -0.135 0.000 0.808 634 L CB 0.793 42.778 42.059 -0.125 0.000 1.149 634 L HN 0.782 nan 8.230 nan 0.000 0.442 635 H N 0.838 119.866 119.070 -0.069 0.000 2.489 635 H HA 0.630 5.147 4.556 -0.066 0.000 0.343 635 H C -0.544 174.839 175.328 0.092 0.000 1.086 635 H CA -0.469 55.583 56.048 0.007 0.000 1.198 635 H CB 1.135 30.916 29.762 0.032 0.000 1.490 635 H HN 0.744 nan 8.280 nan 0.000 0.504 636 T N 1.179 115.922 114.554 0.316 0.000 2.924 636 T HA 0.555 4.868 4.350 -0.063 0.000 0.291 636 T C -0.561 174.298 174.700 0.265 0.000 1.045 636 T CA -1.032 61.201 62.100 0.220 0.000 1.015 636 T CB 1.804 70.699 68.868 0.045 0.000 1.103 636 T HN 0.434 nan 8.240 nan 0.000 0.496 637 S N 0.776 116.508 115.700 0.054 0.000 2.619 637 S HA 0.597 5.029 4.470 -0.063 0.000 0.280 637 S C -1.023 173.605 174.600 0.046 0.000 1.150 637 S CA -0.845 57.372 58.200 0.028 0.000 0.978 637 S CB 0.510 63.643 63.200 -0.112 0.000 1.041 637 S HN 0.725 nan 8.310 nan 0.000 0.485 638 I N 3.468 124.071 120.570 0.055 0.000 2.428 638 I HA 0.622 4.754 4.170 -0.063 0.000 0.296 638 I C 0.203 176.371 176.117 0.085 0.000 0.985 638 I CA -0.448 60.886 61.300 0.057 0.000 1.260 638 I CB 1.662 39.675 38.000 0.021 0.000 1.389 638 I HN 0.766 nan 8.210 nan 0.000 0.484 639 A N 5.123 128.014 122.820 0.119 0.000 2.815 639 A HA 0.667 4.950 4.320 -0.063 0.000 0.318 639 A C 0.323 177.947 177.584 0.066 0.000 1.186 639 A CA 0.135 52.236 52.037 0.106 0.000 0.754 639 A CB 0.340 19.446 19.000 0.176 0.000 1.151 639 A HN 1.069 nan 8.150 nan 0.000 0.452 640 G N 2.923 111.743 108.800 0.034 0.000 2.536 640 G HA2 -0.367 3.556 3.960 -0.063 0.000 0.280 640 G HA3 -0.367 3.556 3.960 -0.063 0.000 0.280 640 G C 1.111 176.010 174.900 -0.002 0.000 1.152 640 G CA 0.697 45.807 45.100 0.016 0.000 0.970 640 G HN 1.492 nan 8.290 nan 0.000 0.549 641 R N 1.292 121.785 120.500 -0.012 0.000 2.299 641 R HA 0.114 4.417 4.340 -0.063 0.000 0.197 641 R C 0.263 176.523 176.300 -0.067 0.000 0.971 641 R CA 0.644 56.724 56.100 -0.034 0.000 1.030 641 R CB -0.336 29.947 30.300 -0.028 0.000 0.932 641 R HN 0.400 nan 8.270 nan 0.000 0.477 642 N N 1.768 120.425 118.700 -0.070 0.000 2.518 642 N HA 0.143 4.846 4.740 -0.063 0.000 0.266 642 N C -1.043 174.341 175.510 -0.211 0.000 1.196 642 N CA -0.220 52.721 53.050 -0.180 0.000 0.947 642 N CB 1.301 39.684 38.487 -0.175 0.000 1.098 642 N HN 0.112 nan 8.380 nan 0.000 0.450 643 L N 2.887 123.900 121.223 -0.350 0.000 2.404 643 L HA 0.412 4.715 4.340 -0.063 0.000 0.272 643 L C -1.750 174.857 176.870 -0.438 0.000 0.980 643 L CA -0.656 54.024 54.840 -0.267 0.000 0.836 643 L CB 0.685 42.649 42.059 -0.158 0.000 1.238 643 L HN 0.393 nan 8.230 nan 0.000 0.408 644 Y N 5.733 125.901 120.300 -0.220 0.000 2.326 644 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 644 Y C -0.031 175.739 175.900 -0.217 0.000 1.023 644 Y CA -0.377 57.530 58.100 -0.322 0.000 1.143 644 Y CB 1.214 39.159 38.460 -0.859 0.000 1.183 644 Y HN 0.398 nan 8.280 nan 0.000 0.485 645 I N 4.111 124.751 120.570 0.117 0.000 2.418 645 I HA 0.404 4.537 4.170 -0.063 0.000 0.287 645 I C -0.356 175.885 176.117 0.207 0.000 1.008 645 I CA -0.839 60.512 61.300 0.085 0.000 1.104 645 I CB 1.794 39.783 38.000 -0.018 0.000 1.264 645 I HN 0.462 nan 8.210 nan 0.000 0.438 646 R N 6.077 126.694 120.500 0.195 0.000 2.215 646 R HA 0.460 4.763 4.340 -0.063 0.000 0.337 646 R C -1.387 174.923 176.300 0.016 0.000 1.010 646 R CA -0.507 55.724 56.100 0.218 0.000 0.871 646 R CB 0.500 30.914 30.300 0.189 0.000 1.134 646 R HN 0.356 nan 8.270 nan 0.000 0.477 647 F N 2.468 122.512 119.950 0.157 0.000 2.410 647 F HA 0.249 4.730 4.527 -0.077 0.000 0.348 647 F C 0.565 176.390 175.800 0.041 0.000 1.106 647 F CA -0.075 57.971 58.000 0.077 0.000 1.163 647 F CB 1.427 40.526 39.000 0.166 0.000 1.129 647 F HN 0.355 nan 8.300 nan 0.000 0.516 648 Q N 2.614 122.471 119.800 0.095 0.000 2.304 648 Q HA 0.599 4.902 4.340 -0.063 0.000 0.270 648 Q C -1.231 174.778 176.000 0.015 0.000 1.035 648 Q CA -0.510 55.336 55.803 0.070 0.000 0.781 648 Q CB 1.985 30.748 28.738 0.042 0.000 1.261 648 Q HN 0.720 nan 8.270 nan 0.000 0.444 649 S N 3.034 118.789 115.700 0.092 0.000 2.550 649 S HA 0.547 4.979 4.470 -0.063 0.000 0.270 649 S C -0.994 173.683 174.600 0.128 0.000 1.145 649 S CA -0.776 57.493 58.200 0.114 0.000 0.852 649 S CB 1.320 64.651 63.200 0.218 0.000 1.119 649 S HN 0.730 nan 8.310 nan 0.000 0.465 650 R N 1.047 121.611 120.500 0.107 0.000 2.863 650 R HA 0.356 4.659 4.340 -0.063 0.000 0.273 650 R C 0.306 176.666 176.300 0.101 0.000 1.057 650 R CA 0.573 56.719 56.100 0.077 0.000 1.191 650 R CB 0.309 30.646 30.300 0.061 0.000 1.104 650 R HN 0.831 nan 8.270 nan 0.000 0.519 651 S N -1.330 114.371 115.700 0.002 0.000 2.924 651 S HA 0.244 4.677 4.470 -0.063 0.000 0.244 651 S C 0.574 174.946 174.600 -0.381 0.000 0.842 651 S CA -0.206 57.972 58.200 -0.036 0.000 1.086 651 S CB 0.539 63.746 63.200 0.011 0.000 1.295 651 S HN 1.124 nan 8.310 nan 0.000 0.500 652 G N 2.910 111.304 108.800 -0.676 0.000 2.574 652 G HA2 -0.306 3.617 3.960 -0.063 0.000 0.286 652 G HA3 -0.306 3.617 3.960 -0.063 0.000 0.286 652 G C 0.030 174.640 174.900 -0.483 0.000 1.212 652 G CA 0.699 45.144 45.100 -1.092 0.000 0.979 652 G HN 0.472 nan 8.290 nan 0.000 0.557 653 D N 1.856 122.014 120.400 -0.404 0.000 2.349 653 D HA 0.421 5.023 4.640 -0.063 0.000 0.214 653 D C 1.308 177.512 176.300 -0.159 0.000 1.063 653 D CA 0.782 54.658 54.000 -0.208 0.000 0.847 653 D CB 0.288 41.002 40.800 -0.145 0.000 0.933 653 D HN 0.756 nan 8.370 nan 0.000 0.513 654 A N 1.180 123.895 122.820 -0.175 0.000 2.340 654 A HA 0.181 4.463 4.320 -0.063 0.000 0.268 654 A C 1.399 178.934 177.584 -0.080 0.000 1.100 654 A CA -0.387 51.590 52.037 -0.101 0.000 0.803 654 A CB 0.991 19.951 19.000 -0.066 0.000 1.043 654 A HN 0.000 nan 8.150 nan 0.000 0.488 655 M N 1.626 121.189 119.600 -0.061 0.000 2.106 655 M HA -0.099 4.343 4.480 -0.063 0.000 0.259 655 M C 1.345 177.637 176.300 -0.012 0.000 1.068 655 M CA 2.773 58.046 55.300 -0.044 0.000 1.100 655 M CB -0.808 31.764 32.600 -0.045 0.000 1.351 655 M HN 1.703 nan 8.290 nan 0.000 0.404 656 G N -1.042 107.757 108.800 -0.002 0.000 2.179 656 G HA2 -0.226 3.696 3.960 -0.063 0.000 0.220 656 G HA3 -0.226 3.696 3.960 -0.063 0.000 0.220 656 G C 0.864 175.792 174.900 0.047 0.000 0.990 656 G CA 0.536 45.652 45.100 0.026 0.000 0.646 656 G HN 0.398 nan 8.290 nan 0.000 0.517 657 M N 0.440 120.063 119.600 0.037 0.000 2.065 657 M HA -0.081 4.361 4.480 -0.063 0.000 0.259 657 M C 2.449 178.771 176.300 0.037 0.000 1.069 657 M CA 1.961 57.289 55.300 0.046 0.000 1.110 657 M CB -0.836 31.787 32.600 0.039 0.000 1.328 657 M HN 0.339 nan 8.290 nan 0.000 0.405 658 N N 0.166 118.880 118.700 0.023 0.000 2.104 658 N HA -0.176 4.526 4.740 -0.063 0.000 0.190 658 N C 1.658 177.167 175.510 -0.003 0.000 1.024 658 N CA 1.218 54.273 53.050 0.010 0.000 0.853 658 N CB -0.480 38.012 38.487 0.008 0.000 1.008 658 N HN 0.369 nan 8.380 nan 0.000 0.424 659 M N 0.613 120.220 119.600 0.011 0.000 2.132 659 M HA -0.054 4.388 4.480 -0.063 0.000 0.263 659 M C 1.503 177.778 176.300 -0.042 0.000 1.065 659 M CA 1.143 56.441 55.300 -0.002 0.000 1.122 659 M CB -0.148 32.484 32.600 0.054 0.000 1.365 659 M HN -0.032 nan 8.290 nan 0.000 0.411 660 I N 0.007 120.599 120.570 0.037 0.000 2.439 660 I HA -0.174 3.958 4.170 -0.063 0.000 0.251 660 I C 2.279 178.400 176.117 0.007 0.000 1.139 660 I CA 0.920 62.287 61.300 0.111 0.000 1.438 660 I CB -1.360 36.776 38.000 0.225 0.000 1.085 660 I HN 0.269 nan 8.210 nan 0.000 0.427 661 S N 0.625 116.320 115.700 -0.008 0.000 2.382 661 S HA -0.190 4.243 4.470 -0.063 0.000 0.228 661 S C 2.025 176.556 174.600 -0.115 0.000 1.027 661 S CA 1.242 59.420 58.200 -0.036 0.000 0.991 661 S CB -0.105 63.090 63.200 -0.008 0.000 0.823 661 S HN 0.381 nan 8.310 nan 0.000 0.469 662 K N 0.900 121.216 120.400 -0.140 0.000 2.025 662 K HA -0.058 4.224 4.320 -0.063 0.000 0.207 662 K C 2.314 178.728 176.600 -0.311 0.000 1.049 662 K CA 1.178 57.360 56.287 -0.176 0.000 0.933 662 K CB -0.599 31.818 32.500 -0.138 0.000 0.714 662 K HN 0.364 nan 8.250 nan 0.000 0.438 663 G N -0.072 108.401 108.800 -0.545 0.000 2.469 663 G HA2 -0.262 3.660 3.960 -0.063 0.000 0.219 663 G HA3 -0.262 3.660 3.960 -0.063 0.000 0.219 663 G C 1.416 175.868 174.900 -0.748 0.000 1.150 663 G CA 1.542 45.971 45.100 -1.117 0.000 0.763 663 G HN 0.330 nan 8.290 nan 0.000 0.561 664 T N 0.787 115.060 114.554 -0.467 0.000 2.777 664 T HA -0.047 4.266 4.350 -0.063 0.000 0.266 664 T C 2.200 176.691 174.700 -0.349 0.000 1.040 664 T CA 1.430 63.219 62.100 -0.518 0.000 1.141 664 T CB -0.173 68.455 68.868 -0.400 0.000 0.868 664 T HN 0.465 nan 8.240 nan 0.000 0.444 665 E N 0.783 120.855 120.200 -0.213 0.000 2.077 665 E HA -0.163 4.149 4.350 -0.063 0.000 0.193 665 E C 2.260 178.811 176.600 -0.083 0.000 0.989 665 E CA 1.034 57.364 56.400 -0.117 0.000 0.800 665 E CB -0.113 29.534 29.700 -0.088 0.000 0.746 665 E HN 0.253 nan 8.360 nan 0.000 0.452 666 K N 0.992 121.327 120.400 -0.108 0.000 2.097 666 K HA -0.086 4.197 4.320 -0.063 0.000 0.205 666 K C 1.892 178.503 176.600 0.018 0.000 1.050 666 K CA 1.182 57.440 56.287 -0.050 0.000 0.938 666 K CB -0.179 32.271 32.500 -0.083 0.000 0.718 666 K HN 0.098 nan 8.250 nan 0.000 0.442 667 A N 0.401 123.229 122.820 0.014 0.000 1.898 667 A HA -0.075 4.207 4.320 -0.063 0.000 0.216 667 A C 2.088 179.787 177.584 0.191 0.000 1.181 667 A CA 1.317 53.446 52.037 0.153 0.000 0.620 667 A CB -0.562 18.579 19.000 0.234 0.000 0.819 667 A HN 0.296 nan 8.150 nan 0.000 0.442 668 L N -1.111 120.175 121.223 0.105 0.000 2.109 668 L HA -0.096 4.207 4.340 -0.063 0.000 0.207 668 L C 2.847 179.811 176.870 0.157 0.000 1.086 668 L CA 1.213 56.145 54.840 0.154 0.000 0.760 668 L CB -0.421 41.690 42.059 0.086 0.000 0.910 668 L HN 0.449 nan 8.230 nan 0.000 0.437 669 S N 0.203 115.971 115.700 0.112 0.000 2.370 669 S HA -0.240 4.192 4.470 -0.063 0.000 0.226 669 S C 2.045 176.753 174.600 0.181 0.000 1.033 669 S CA 1.778 60.058 58.200 0.134 0.000 1.011 669 S CB -0.039 63.208 63.200 0.078 0.000 0.852 669 S HN 0.210 nan 8.310 nan 0.000 0.457 670 K N 1.030 121.538 120.400 0.180 0.000 2.097 670 K HA 0.037 4.319 4.320 -0.063 0.000 0.205 670 K C 1.887 178.671 176.600 0.306 0.000 1.050 670 K CA 1.104 57.528 56.287 0.229 0.000 0.938 670 K CB -0.795 31.851 32.500 0.243 0.000 0.718 670 K HN 0.360 nan 8.250 nan 0.000 0.442 671 L N 0.708 122.109 121.223 0.296 0.000 2.093 671 L HA -0.120 4.183 4.340 -0.063 0.000 0.208 671 L C 2.311 179.343 176.870 0.270 0.000 1.085 671 L CA 1.953 56.964 54.840 0.284 0.000 0.755 671 L CB -0.741 41.492 42.059 0.290 0.000 0.904 671 L HN 0.507 nan 8.230 nan 0.000 0.435 672 H N -0.534 118.621 119.070 0.142 0.000 2.421 672 H HA -0.157 4.361 4.556 -0.064 0.000 0.298 672 H C 1.798 177.146 175.328 0.033 0.000 1.087 672 H CA 1.638 57.741 56.048 0.092 0.000 1.330 672 H CB 0.346 30.142 29.762 0.058 0.000 1.388 672 H HN 0.539 nan 8.280 nan 0.000 0.526 673 E N -0.127 119.995 120.200 -0.129 0.000 2.085 673 E HA -0.211 4.102 4.350 -0.063 0.000 0.194 673 E C 1.768 178.122 176.600 -0.410 0.000 0.994 673 E CA 1.422 57.642 56.400 -0.299 0.000 0.801 673 E CB -0.119 29.456 29.700 -0.209 0.000 0.743 673 E HN 0.605 nan 8.360 nan 0.000 0.453 674 Y N -1.213 118.884 120.300 -0.338 0.000 2.457 674 Y HA 0.015 4.523 4.550 -0.070 0.000 0.292 674 Y C 0.500 175.823 175.900 -0.963 0.000 1.125 674 Y CA 0.520 58.219 58.100 -0.667 0.000 1.254 674 Y CB 0.428 38.311 38.460 -0.962 0.000 1.012 674 Y HN -0.095 nan 8.280 nan 0.000 0.555 675 F N 0.581 120.440 119.950 -0.152 0.000 2.686 675 F HA 0.331 4.829 4.527 -0.049 0.000 0.365 675 F C -1.936 173.838 175.800 -0.044 0.000 1.196 675 F CA -2.342 55.590 58.000 -0.114 0.000 1.198 675 F CB 1.195 40.127 39.000 -0.113 0.000 1.454 675 F HN -0.177 nan 8.300 nan 0.000 0.539 676 P HA -0.157 nan 4.420 nan 0.000 0.222 676 P C 0.752 178.184 177.300 0.220 0.000 1.147 676 P CA 1.418 64.504 63.100 -0.024 0.000 0.790 676 P CB 0.356 31.981 31.700 -0.124 0.000 0.780 677 E N -0.976 119.321 120.200 0.161 0.000 2.502 677 E HA 0.054 4.367 4.350 -0.063 0.000 0.194 677 E C 0.992 177.658 176.600 0.109 0.000 1.062 677 E CA -0.264 56.209 56.400 0.122 0.000 0.867 677 E CB -0.199 29.550 29.700 0.082 0.000 0.888 677 E HN 0.291 nan 8.360 nan 0.000 0.510 678 M N 2.279 121.973 119.600 0.158 0.000 2.268 678 M HA -0.035 4.408 4.480 -0.063 0.000 0.349 678 M C -0.135 176.179 176.300 0.023 0.000 1.485 678 M CA 0.382 55.733 55.300 0.084 0.000 1.094 678 M CB 0.494 33.162 32.600 0.113 0.000 1.843 678 M HN -0.134 nan 8.290 nan 0.000 0.460 679 Q N 5.596 125.385 119.800 -0.018 0.000 2.274 679 Q HA 0.358 4.660 4.340 -0.063 0.000 0.256 679 Q C -1.257 174.713 176.000 -0.051 0.000 0.927 679 Q CA -0.482 55.291 55.803 -0.050 0.000 0.939 679 Q CB 0.875 29.590 28.738 -0.040 0.000 1.201 679 Q HN 0.808 nan 8.270 nan 0.000 0.426 680 I N 5.849 126.383 120.570 -0.060 0.000 2.329 680 I HA -0.056 4.076 4.170 -0.063 0.000 0.295 680 I C 0.922 177.017 176.117 -0.036 0.000 1.109 680 I CA -0.215 61.061 61.300 -0.039 0.000 1.297 680 I CB 0.644 38.624 38.000 -0.034 0.000 1.433 680 I HN 0.731 nan 8.210 nan 0.000 0.509 681 L N 7.208 128.409 121.223 -0.038 0.000 2.095 681 L HA 0.275 4.577 4.340 -0.063 0.000 0.204 681 L C 0.826 177.691 176.870 -0.007 0.000 1.080 681 L CA 1.220 56.043 54.840 -0.028 0.000 0.759 681 L CB -0.014 42.020 42.059 -0.041 0.000 0.914 681 L HN 0.665 nan 8.230 nan 0.000 0.439 682 A N -2.566 120.257 122.820 0.004 0.000 2.532 682 A HA 0.474 4.756 4.320 -0.063 0.000 0.296 682 A C 0.529 178.141 177.584 0.046 0.000 1.058 682 A CA -0.148 51.906 52.037 0.028 0.000 0.729 682 A CB 0.570 19.598 19.000 0.046 0.000 1.285 682 A HN -0.124 nan 8.150 nan 0.000 0.396 683 V N 1.038 120.977 119.914 0.041 0.000 2.720 683 V HA -0.050 4.033 4.120 -0.063 0.000 0.256 683 V C 1.361 177.510 176.094 0.092 0.000 1.082 683 V CA 2.311 64.642 62.300 0.052 0.000 1.101 683 V CB -0.161 31.676 31.823 0.023 0.000 0.693 683 V HN 0.865 nan 8.190 nan 0.000 0.479 684 S N 0.209 115.966 115.700 0.095 0.000 2.640 684 S HA 0.588 5.020 4.470 -0.063 0.000 0.320 684 S C 0.633 175.322 174.600 0.147 0.000 1.097 684 S CA -0.099 58.179 58.200 0.130 0.000 1.092 684 S CB 1.218 64.482 63.200 0.106 0.000 0.988 684 S HN 0.393 nan 8.310 nan 0.000 0.470 685 G N 3.156 112.084 108.800 0.214 0.000 3.609 685 G HA2 0.189 4.111 3.960 -0.063 0.000 0.280 685 G HA3 0.189 4.111 3.960 -0.063 0.000 0.280 685 G C 0.412 175.491 174.900 0.297 0.000 1.155 685 G CA -0.591 44.676 45.100 0.278 0.000 0.876 685 G HN 0.819 nan 8.290 nan 0.000 0.535 686 N N -1.526 117.301 118.700 0.212 0.000 2.741 686 N HA -0.234 4.468 4.740 -0.063 0.000 0.251 686 N C 0.270 175.890 175.510 0.183 0.000 1.112 686 N CA 0.801 53.945 53.050 0.156 0.000 0.750 686 N CB -1.574 36.975 38.487 0.104 0.000 1.119 686 N HN 0.552 nan 8.380 nan 0.000 0.561 687 Y N -0.518 119.837 120.300 0.091 0.000 2.458 687 Y HA 0.248 4.770 4.550 -0.047 0.000 0.256 687 Y C 1.703 177.647 175.900 0.074 0.000 1.159 687 Y CA -0.067 58.066 58.100 0.057 0.000 1.261 687 Y CB 0.070 38.611 38.460 0.136 0.000 1.119 687 Y HN 0.350 nan 8.280 nan 0.000 0.524 688 C N -0.866 118.489 119.300 0.092 0.000 2.473 688 C HA -0.017 4.405 4.460 -0.063 0.000 0.279 688 C C 1.181 176.151 174.990 -0.034 0.000 1.250 688 C CA 0.910 59.961 59.018 0.054 0.000 1.713 688 C CB -1.168 26.632 27.740 0.100 0.000 2.066 688 C HN 0.320 nan 8.230 nan 0.000 0.474 689 T N 0.910 115.445 114.554 -0.031 0.000 2.824 689 T HA 0.393 4.706 4.350 -0.063 0.000 0.280 689 T C -1.032 173.686 174.700 0.031 0.000 0.995 689 T CA 0.121 62.227 62.100 0.010 0.000 1.009 689 T CB 1.379 70.242 68.868 -0.009 0.000 0.955 689 T HN 0.310 nan 8.240 nan 0.000 0.452 690 D N 1.822 122.250 120.400 0.047 0.000 2.303 690 D HA 0.329 4.932 4.640 -0.063 0.000 0.236 690 D C 0.053 176.378 176.300 0.042 0.000 1.068 690 D CA -0.506 53.523 54.000 0.049 0.000 0.830 690 D CB 0.488 41.323 40.800 0.058 0.000 1.109 690 D HN 0.489 nan 8.370 nan 0.000 0.496 691 K N 0.772 121.195 120.400 0.039 0.000 3.209 691 K HA -0.241 4.042 4.320 -0.063 0.000 0.289 691 K C -0.595 176.017 176.600 0.020 0.000 1.191 691 K CA 0.870 57.176 56.287 0.032 0.000 0.851 691 K CB -0.884 31.637 32.500 0.035 0.000 1.242 691 K HN 0.317 nan 8.250 nan 0.000 0.480 692 K N 0.063 120.473 120.400 0.017 0.000 2.426 692 K HA 0.381 4.663 4.320 -0.063 0.000 0.251 692 K C -2.709 173.889 176.600 -0.003 0.000 0.941 692 K CA -2.123 54.167 56.287 0.006 0.000 0.808 692 K CB 1.311 33.817 32.500 0.010 0.000 1.265 692 K HN -0.235 nan 8.250 nan 0.000 0.432 693 P HA 0.235 nan 4.420 nan 0.000 0.267 693 P C -1.382 175.903 177.300 -0.025 0.000 1.205 693 P CA -0.354 62.727 63.100 -0.031 0.000 0.765 693 P CB 0.940 32.607 31.700 -0.054 0.000 0.828 694 A N 2.542 125.352 122.820 -0.017 0.000 2.491 694 A HA 0.549 4.831 4.320 -0.063 0.000 0.293 694 A C 0.960 178.553 177.584 0.015 0.000 1.047 694 A CA -0.124 51.905 52.037 -0.013 0.000 0.735 694 A CB 1.147 20.133 19.000 -0.022 0.000 1.281 694 A HN 0.400 nan 8.150 nan 0.000 0.398 695 A N 2.064 124.893 122.820 0.016 0.000 2.032 695 A HA -0.124 4.158 4.320 -0.063 0.000 0.221 695 A C 1.767 179.406 177.584 0.091 0.000 1.165 695 A CA 1.952 54.037 52.037 0.079 0.000 0.645 695 A CB -0.568 18.465 19.000 0.055 0.000 0.807 695 A HN 1.330 nan 8.150 nan 0.000 0.453 696 I N -0.427 120.134 120.570 -0.015 0.000 2.394 696 I HA -0.239 3.894 4.170 -0.063 0.000 0.251 696 I C 1.804 177.889 176.117 -0.053 0.000 1.136 696 I CA 1.501 62.742 61.300 -0.099 0.000 1.425 696 I CB -0.157 37.674 38.000 -0.282 0.000 1.079 696 I HN 0.265 nan 8.210 nan 0.000 0.425 697 N N 0.448 119.151 118.700 0.006 0.000 2.188 697 N HA -0.239 4.463 4.740 -0.063 0.000 0.184 697 N C 1.475 177.057 175.510 0.120 0.000 1.018 697 N CA 1.360 54.435 53.050 0.042 0.000 0.858 697 N CB -0.607 37.916 38.487 0.060 0.000 0.989 697 N HN 0.608 nan 8.380 nan 0.000 0.426 698 W N 1.309 122.587 121.300 -0.037 0.000 2.358 698 W HA -0.071 4.551 4.660 -0.065 0.000 0.303 698 W C 1.386 177.893 176.519 -0.021 0.000 1.208 698 W CA 0.851 58.187 57.345 -0.015 0.000 1.274 698 W CB -0.058 29.404 29.460 0.004 0.000 1.138 698 W HN 0.002 nan 8.180 nan 0.000 0.515 699 I N 0.141 120.711 120.570 -0.000 0.000 2.628 699 I HA -0.155 3.977 4.170 -0.063 0.000 0.255 699 I C 2.064 178.104 176.117 -0.129 0.000 1.119 699 I CA 0.839 62.069 61.300 -0.118 0.000 1.448 699 I CB -0.314 37.678 38.000 -0.013 0.000 1.133 699 I HN -0.230 nan 8.210 nan 0.000 0.438 700 E N 1.000 121.143 120.200 -0.096 0.000 2.400 700 E HA 0.216 4.529 4.350 -0.063 0.000 0.195 700 E C 0.954 177.508 176.600 -0.077 0.000 1.012 700 E CA 0.555 56.902 56.400 -0.088 0.000 0.875 700 E CB 0.219 29.858 29.700 -0.101 0.000 0.859 700 E HN 0.375 nan 8.360 nan 0.000 0.498 701 G N 1.820 110.574 108.800 -0.076 0.000 2.755 701 G HA2 -0.246 3.676 3.960 -0.063 0.000 0.686 701 G HA3 -0.246 3.676 3.960 -0.063 0.000 0.686 701 G C -0.505 174.382 174.900 -0.023 0.000 1.427 701 G CA -0.088 44.981 45.100 -0.052 0.000 0.873 701 G HN 0.225 nan 8.290 nan 0.000 0.580 702 R N 0.686 121.186 120.500 -0.000 0.000 2.536 702 R HA 0.598 4.900 4.340 -0.063 0.000 0.269 702 R C 1.037 177.353 176.300 0.026 0.000 1.113 702 R CA 0.778 56.887 56.100 0.015 0.000 0.948 702 R CB 1.095 31.408 30.300 0.023 0.000 1.237 702 R HN 2.783 nan 8.270 nan 0.000 0.441 703 G N 3.204 112.021 108.800 0.029 0.000 2.561 703 G HA2 -0.347 3.576 3.960 -0.063 0.000 0.289 703 G HA3 -0.347 3.576 3.960 -0.063 0.000 0.289 703 G C -0.936 173.972 174.900 0.014 0.000 1.169 703 G CA 0.339 45.454 45.100 0.026 0.000 0.980 703 G HN 0.516 nan 8.290 nan 0.000 0.550 704 K N 0.964 121.372 120.400 0.013 0.000 2.213 704 K HA 0.609 4.891 4.320 -0.063 0.000 0.270 704 K C -0.388 176.212 176.600 0.000 0.000 1.002 704 K CA -0.012 56.277 56.287 0.002 0.000 0.868 704 K CB 1.565 34.064 32.500 -0.002 0.000 1.093 704 K HN 0.433 nan 8.250 nan 0.000 0.454 705 S N 1.935 117.626 115.700 -0.016 0.000 2.457 705 S HA 0.452 4.885 4.470 -0.063 0.000 0.289 705 S C -0.522 174.060 174.600 -0.029 0.000 1.163 705 S CA -0.861 57.320 58.200 -0.032 0.000 1.078 705 S CB 0.900 64.066 63.200 -0.057 0.000 0.987 705 S HN 0.253 nan 8.310 nan 0.000 0.482 706 V N 3.077 122.975 119.914 -0.026 0.000 2.962 706 V HA 0.681 4.764 4.120 -0.063 0.000 0.313 706 V C -0.568 175.513 176.094 -0.022 0.000 1.099 706 V CA -0.797 61.491 62.300 -0.020 0.000 0.971 706 V CB 2.109 33.924 31.823 -0.013 0.000 1.028 706 V HN 0.596 nan 8.190 nan 0.000 0.430 707 V N 2.897 122.802 119.914 -0.015 0.000 2.709 707 V HA 0.747 4.829 4.120 -0.063 0.000 0.308 707 V C -0.868 175.226 176.094 -0.001 0.000 1.062 707 V CA -0.196 62.099 62.300 -0.008 0.000 0.901 707 V CB 1.717 33.537 31.823 -0.005 0.000 1.003 707 V HN 1.138 nan 8.190 nan 0.000 0.425 708 C N 5.943 125.240 119.300 -0.005 0.000 2.779 708 C HA 0.962 5.385 4.460 -0.063 0.000 0.314 708 C C -0.655 174.320 174.990 -0.024 0.000 1.231 708 C CA -0.017 58.996 59.018 -0.007 0.000 1.652 708 C CB 1.553 29.283 27.740 -0.016 0.000 2.198 708 C HN 1.105 nan 8.230 nan 0.000 0.483 709 E N 2.574 122.762 120.200 -0.020 0.000 2.445 709 E HA 0.817 5.129 4.350 -0.063 0.000 0.279 709 E C -1.399 175.171 176.600 -0.049 0.000 1.018 709 E CA -0.801 55.555 56.400 -0.074 0.000 0.816 709 E CB 1.826 31.559 29.700 0.055 0.000 1.356 709 E HN 1.144 nan 8.360 nan 0.000 0.462 710 A N 0.481 123.236 122.820 -0.109 0.000 2.597 710 A HA 0.539 4.822 4.320 -0.063 0.000 0.292 710 A C -1.708 175.876 177.584 -0.001 0.000 1.057 710 A CA -0.672 51.353 52.037 -0.021 0.000 0.674 710 A CB 1.755 20.739 19.000 -0.027 0.000 1.278 710 A HN 0.347 nan 8.150 nan 0.000 0.416 711 V N 2.548 122.507 119.914 0.075 0.000 2.417 711 V HA 0.446 4.528 4.120 -0.063 0.000 0.291 711 V C -0.719 175.406 176.094 0.052 0.000 1.024 711 V CA -0.523 61.837 62.300 0.101 0.000 0.861 711 V CB 1.417 33.323 31.823 0.138 0.000 0.985 711 V HN 0.635 nan 8.190 nan 0.000 0.436 712 I N 6.701 127.294 120.570 0.039 0.000 2.312 712 I HA 0.401 4.533 4.170 -0.063 0.000 0.290 712 I C -2.338 173.798 176.117 0.032 0.000 1.008 712 I CA -3.102 58.214 61.300 0.027 0.000 1.226 712 I CB 1.051 39.060 38.000 0.015 0.000 1.371 712 I HN 0.338 nan 8.210 nan 0.000 0.468 713 P HA 0.022 nan 4.420 nan 0.000 0.266 713 P C 0.786 178.099 177.300 0.022 0.000 1.193 713 P CA 0.157 63.273 63.100 0.026 0.000 0.770 713 P CB 0.814 32.527 31.700 0.021 0.000 0.836 714 A N 4.131 126.964 122.820 0.022 0.000 1.903 714 A HA -0.289 3.993 4.320 -0.063 0.000 0.219 714 A C 2.107 179.700 177.584 0.015 0.000 1.191 714 A CA 2.204 54.253 52.037 0.019 0.000 0.638 714 A CB -1.193 17.817 19.000 0.017 0.000 0.823 714 A HN 0.605 nan 8.150 nan 0.000 0.451 715 K N -0.501 119.907 120.400 0.014 0.000 2.063 715 K HA -0.106 4.176 4.320 -0.063 0.000 0.208 715 K C 1.750 178.357 176.600 0.012 0.000 1.048 715 K CA 1.679 57.973 56.287 0.012 0.000 0.928 715 K CB -0.279 32.227 32.500 0.011 0.000 0.713 715 K HN 0.244 nan 8.250 nan 0.000 0.442 716 V N 0.688 120.609 119.914 0.013 0.000 2.407 716 V HA -0.204 3.878 4.120 -0.063 0.000 0.248 716 V C 2.252 178.353 176.094 0.012 0.000 1.055 716 V CA 1.406 63.713 62.300 0.012 0.000 1.049 716 V CB -0.105 31.726 31.823 0.014 0.000 0.662 716 V HN 0.172 nan 8.190 nan 0.000 0.455 717 V N 0.165 120.087 119.914 0.013 0.000 2.407 717 V HA -0.250 3.832 4.120 -0.063 0.000 0.248 717 V C 2.556 178.657 176.094 0.011 0.000 1.055 717 V CA 2.071 64.379 62.300 0.013 0.000 1.049 717 V CB -0.775 31.056 31.823 0.015 0.000 0.662 717 V HN 0.503 nan 8.190 nan 0.000 0.455 718 R N -0.123 120.384 120.500 0.011 0.000 2.062 718 R HA -0.056 4.247 4.340 -0.063 0.000 0.229 718 R C 2.312 178.617 176.300 0.008 0.000 1.128 718 R CA 1.370 57.475 56.100 0.009 0.000 0.960 718 R CB -0.241 30.065 30.300 0.009 0.000 0.855 718 R HN 0.578 nan 8.270 nan 0.000 0.432 719 E N 0.101 120.306 120.200 0.008 0.000 2.033 719 E HA -0.081 4.231 4.350 -0.063 0.000 0.189 719 E C 2.064 178.668 176.600 0.007 0.000 0.979 719 E CA 1.207 57.611 56.400 0.007 0.000 0.802 719 E CB 0.138 29.842 29.700 0.007 0.000 0.763 719 E HN 0.075 nan 8.360 nan 0.000 0.449 720 V N 1.297 121.216 119.914 0.008 0.000 2.379 720 V HA -0.134 3.948 4.120 -0.063 0.000 0.243 720 V C 2.127 178.225 176.094 0.007 0.000 1.035 720 V CA 1.230 63.535 62.300 0.008 0.000 1.035 720 V CB -0.182 31.647 31.823 0.009 0.000 0.673 720 V HN 0.196 nan 8.190 nan 0.000 0.457 721 L N -0.538 120.690 121.223 0.008 0.000 2.585 721 L HA 0.209 4.512 4.340 -0.063 0.000 0.226 721 L C 0.708 177.583 176.870 0.008 0.000 1.113 721 L CA 0.012 54.857 54.840 0.008 0.000 0.876 721 L CB 0.036 42.100 42.059 0.010 0.000 1.072 721 L HN 0.226 nan 8.230 nan 0.000 0.468 722 K N 0.522 120.927 120.400 0.008 0.000 3.117 722 K HA -0.178 4.104 4.320 -0.063 0.000 0.269 722 K C 0.139 176.744 176.600 0.009 0.000 1.098 722 K CA 1.002 57.294 56.287 0.008 0.000 0.785 722 K CB -2.341 30.163 32.500 0.006 0.000 1.242 722 K HN 0.450 nan 8.250 nan 0.000 0.491 723 T N -1.458 113.102 114.554 0.010 0.000 2.626 723 T HA 0.602 4.914 4.350 -0.063 0.000 0.299 723 T C -1.132 173.574 174.700 0.011 0.000 1.181 723 T CA 0.298 62.404 62.100 0.010 0.000 1.053 723 T CB 1.743 70.617 68.868 0.010 0.000 1.566 723 T HN 0.235 nan 8.240 nan 0.000 0.486 724 T N -0.849 113.712 114.554 0.012 0.000 2.924 724 T HA 0.476 4.788 4.350 -0.063 0.000 0.291 724 T C 1.157 175.866 174.700 0.016 0.000 1.045 724 T CA -0.349 61.759 62.100 0.013 0.000 1.015 724 T CB 1.076 69.952 68.868 0.012 0.000 1.103 724 T HN 0.486 nan 8.240 nan 0.000 0.496 725 T N 0.609 115.174 114.554 0.018 0.000 2.684 725 T HA -0.144 4.168 4.350 -0.063 0.000 0.267 725 T C 1.676 176.389 174.700 0.023 0.000 1.036 725 T CA 1.933 64.047 62.100 0.023 0.000 1.148 725 T CB -0.433 68.452 68.868 0.027 0.000 0.863 725 T HN 0.836 nan 8.240 nan 0.000 0.436 726 E N 0.471 120.683 120.200 0.020 0.000 2.118 726 E HA -0.166 4.147 4.350 -0.063 0.000 0.195 726 E C 2.302 178.912 176.600 0.017 0.000 0.992 726 E CA 1.103 57.514 56.400 0.018 0.000 0.804 726 E CB -0.164 29.545 29.700 0.015 0.000 0.741 726 E HN 0.506 nan 8.360 nan 0.000 0.458 727 A N 0.312 123.141 122.820 0.015 0.000 1.970 727 A HA -0.097 4.186 4.320 -0.063 0.000 0.216 727 A C 2.087 179.680 177.584 0.014 0.000 1.170 727 A CA 0.874 52.919 52.037 0.013 0.000 0.645 727 A CB -0.186 18.820 19.000 0.011 0.000 0.816 727 A HN 0.216 nan 8.150 nan 0.000 0.447 728 M N -0.494 119.116 119.600 0.016 0.000 2.175 728 M HA -0.013 4.429 4.480 -0.063 0.000 0.264 728 M C 2.110 178.423 176.300 0.021 0.000 1.063 728 M CA 1.229 56.540 55.300 0.017 0.000 1.119 728 M CB -0.975 31.635 32.600 0.016 0.000 1.377 728 M HN 0.411 nan 8.290 nan 0.000 0.415 729 I N -0.035 120.549 120.570 0.024 0.000 2.179 729 I HA -0.295 3.837 4.170 -0.063 0.000 0.242 729 I C 2.485 178.618 176.117 0.026 0.000 1.088 729 I CA 1.379 62.697 61.300 0.029 0.000 1.357 729 I CB -0.369 37.651 38.000 0.033 0.000 1.051 729 I HN 0.374 nan 8.210 nan 0.000 0.409 730 E N 0.587 120.799 120.200 0.021 0.000 2.106 730 E HA -0.170 4.143 4.350 -0.063 0.000 0.192 730 E C 2.258 178.868 176.600 0.018 0.000 0.984 730 E CA 1.124 57.535 56.400 0.018 0.000 0.806 730 E CB 0.231 29.939 29.700 0.014 0.000 0.750 730 E HN 0.265 nan 8.360 nan 0.000 0.458 731 V N 1.170 121.094 119.914 0.017 0.000 2.379 731 V HA -0.214 3.869 4.120 -0.063 0.000 0.245 731 V C 2.171 178.278 176.094 0.022 0.000 1.044 731 V CA 1.933 64.242 62.300 0.016 0.000 1.036 731 V CB -0.734 31.096 31.823 0.012 0.000 0.664 731 V HN 0.330 nan 8.190 nan 0.000 0.453 732 N N 0.242 118.958 118.700 0.027 0.000 2.120 732 N HA -0.131 4.572 4.740 -0.063 0.000 0.188 732 N C 1.640 177.176 175.510 0.043 0.000 1.024 732 N CA 1.569 54.640 53.050 0.036 0.000 0.852 732 N CB -0.214 38.293 38.487 0.035 0.000 1.003 732 N HN 0.457 nan 8.380 nan 0.000 0.424 733 I N 0.294 120.887 120.570 0.037 0.000 2.179 733 I HA -0.218 3.915 4.170 -0.063 0.000 0.242 733 I C 1.534 177.676 176.117 0.040 0.000 1.088 733 I CA 0.983 62.306 61.300 0.039 0.000 1.357 733 I CB -0.222 37.796 38.000 0.030 0.000 1.051 733 I HN 0.265 nan 8.210 nan 0.000 0.409 734 N N 0.150 118.869 118.700 0.031 0.000 2.422 734 N HA -0.082 4.621 4.740 -0.063 0.000 0.181 734 N C 1.612 177.137 175.510 0.025 0.000 1.080 734 N CA 0.520 53.586 53.050 0.026 0.000 0.893 734 N CB 0.376 38.873 38.487 0.017 0.000 0.973 734 N HN 0.444 nan 8.380 nan 0.000 0.456 735 K N 0.954 121.371 120.400 0.028 0.000 2.214 735 K HA 0.107 4.390 4.320 -0.063 0.000 0.210 735 K C 1.135 177.758 176.600 0.039 0.000 1.036 735 K CA 0.285 56.586 56.287 0.023 0.000 0.958 735 K CB 0.174 32.683 32.500 0.016 0.000 0.973 735 K HN -0.157 nan 8.250 nan 0.000 0.466 736 N N 1.035 119.770 118.700 0.058 0.000 2.331 736 N HA -0.028 4.674 4.740 -0.063 0.000 0.180 736 N C 1.757 177.378 175.510 0.185 0.000 1.019 736 N CA 0.823 53.929 53.050 0.093 0.000 0.881 736 N CB 0.105 38.648 38.487 0.093 0.000 0.972 736 N HN 0.233 nan 8.380 nan 0.000 0.435 737 L N -0.850 120.467 121.223 0.156 0.000 2.296 737 L HA 0.110 4.413 4.340 -0.063 0.000 0.193 737 L C 2.051 179.025 176.870 0.173 0.000 1.123 737 L CA 0.335 55.292 54.840 0.195 0.000 0.805 737 L CB -0.639 41.471 42.059 0.084 0.000 1.004 737 L HN -0.152 nan 8.230 nan 0.000 0.478 738 V N 0.560 120.530 119.914 0.093 0.000 2.358 738 V HA -0.143 3.939 4.120 -0.063 0.000 0.246 738 V C 2.576 178.700 176.094 0.050 0.000 1.047 738 V CA 1.998 64.338 62.300 0.066 0.000 1.035 738 V CB -1.237 30.610 31.823 0.040 0.000 0.658 738 V HN 0.593 nan 8.190 nan 0.000 0.452 739 G N -0.523 108.298 108.800 0.036 0.000 2.421 739 G HA2 -0.232 3.691 3.960 -0.063 0.000 0.216 739 G HA3 -0.232 3.691 3.960 -0.063 0.000 0.216 739 G C 1.853 176.743 174.900 -0.017 0.000 1.171 739 G CA 1.139 46.243 45.100 0.007 0.000 0.775 739 G HN 0.495 nan 8.290 nan 0.000 0.543 740 S N 0.987 116.673 115.700 -0.022 0.000 2.383 740 S HA -0.054 4.379 4.470 -0.063 0.000 0.229 740 S C 2.731 177.264 174.600 -0.112 0.000 1.030 740 S CA 1.266 59.384 58.200 -0.136 0.000 1.002 740 S CB -0.321 62.725 63.200 -0.256 0.000 0.829 740 S HN 0.595 nan 8.310 nan 0.000 0.467 741 A N 1.440 124.289 122.820 0.048 0.000 1.929 741 A HA -0.008 4.274 4.320 -0.063 0.000 0.216 741 A C 2.026 179.620 177.584 0.017 0.000 1.176 741 A CA 1.211 53.298 52.037 0.084 0.000 0.628 741 A CB -0.411 18.672 19.000 0.139 0.000 0.816 741 A HN 0.372 nan 8.150 nan 0.000 0.444 742 M N -0.332 119.271 119.600 0.005 0.000 2.319 742 M HA 0.044 4.487 4.480 -0.063 0.000 0.265 742 M C 2.213 178.496 176.300 -0.028 0.000 1.068 742 M CA 1.190 56.486 55.300 -0.007 0.000 1.118 742 M CB -1.483 31.114 32.600 -0.005 0.000 1.395 742 M HN 0.456 nan 8.290 nan 0.000 0.435 743 A N -0.332 122.458 122.820 -0.049 0.000 2.167 743 A HA 0.393 4.676 4.320 -0.063 0.000 0.214 743 A C 1.515 179.050 177.584 -0.081 0.000 1.151 743 A CA 0.882 52.879 52.037 -0.067 0.000 0.735 743 A CB -0.734 18.214 19.000 -0.087 0.000 0.802 743 A HN 0.629 nan 8.150 nan 0.000 0.467 744 G N -0.256 108.495 108.800 -0.081 0.000 2.341 744 G HA2 -0.138 3.784 3.960 -0.063 0.000 0.278 744 G HA3 -0.138 3.784 3.960 -0.063 0.000 0.278 744 G C 0.111 174.927 174.900 -0.141 0.000 1.111 744 G CA 0.475 45.526 45.100 -0.082 0.000 0.982 744 G HN 1.014 nan 8.290 nan 0.000 0.502 745 S N -0.349 115.214 115.700 -0.229 0.000 2.537 745 S HA 0.704 5.136 4.470 -0.063 0.000 0.275 745 S C 0.599 174.963 174.600 -0.393 0.000 1.272 745 S CA -0.816 57.159 58.200 -0.374 0.000 1.050 745 S CB 0.313 63.148 63.200 -0.609 0.000 0.961 745 S HN 0.394 nan 8.310 nan 0.000 0.496 746 I N 4.484 124.834 120.570 -0.367 0.000 2.328 746 I HA 0.379 4.511 4.170 -0.063 0.000 0.287 746 I C 1.361 177.075 176.117 -0.671 0.000 1.012 746 I CA 0.200 61.250 61.300 -0.416 0.000 1.195 746 I CB 0.176 38.028 38.000 -0.248 0.000 1.350 746 I HN 1.026 nan 8.210 nan 0.000 0.464 747 G N 4.942 113.054 108.800 -1.147 0.000 2.176 747 G HA2 -0.211 3.711 3.960 -0.063 0.000 0.253 747 G HA3 -0.211 3.711 3.960 -0.063 0.000 0.253 747 G C 0.790 175.227 174.900 -0.773 0.000 0.979 747 G CA 0.059 44.256 45.100 -1.505 0.000 0.641 747 G HN 0.940 nan 8.290 nan 0.000 0.530 748 G N -0.297 108.067 108.800 -0.727 0.000 4.291 748 G HA2 0.486 4.408 3.960 -0.063 0.000 0.304 748 G HA3 0.486 4.408 3.960 -0.063 0.000 0.304 748 G C 0.072 174.690 174.900 -0.470 0.000 1.264 748 G CA -0.480 44.336 45.100 -0.473 0.000 1.039 748 G HN 0.393 nan 8.290 nan 0.000 0.578 749 Y N 1.774 121.985 120.300 -0.149 0.000 2.903 749 Y HA 0.258 4.770 4.550 -0.063 0.000 0.387 749 Y C 0.739 176.638 175.900 -0.002 0.000 1.189 749 Y CA -0.762 57.308 58.100 -0.050 0.000 1.856 749 Y CB -0.376 38.084 38.460 0.001 0.000 1.917 749 Y HN 0.579 nan 8.280 nan 0.000 0.448 750 N N -1.844 116.888 118.700 0.054 0.000 3.020 750 N HA 0.648 5.350 4.740 -0.063 0.000 0.248 750 N C -0.061 175.471 175.510 0.036 0.000 1.480 750 N CA -0.481 52.603 53.050 0.057 0.000 0.874 750 N CB 0.656 39.172 38.487 0.049 0.000 1.433 750 N HN -0.040 nan 8.380 nan 0.000 0.530 751 A N -0.382 122.481 122.820 0.072 0.000 1.881 751 A HA 0.136 4.418 4.320 -0.063 0.000 0.210 751 A C 0.792 178.475 177.584 0.165 0.000 1.239 751 A CA 1.594 53.691 52.037 0.100 0.000 0.629 751 A CB -0.926 18.151 19.000 0.128 0.000 0.906 751 A HN 1.002 nan 8.150 nan 0.000 0.460 752 H N -4.539 114.516 119.070 -0.025 0.000 3.407 752 H HA 0.657 5.176 4.556 -0.062 0.000 0.222 752 H C 0.705 176.010 175.328 -0.037 0.000 1.357 752 H CA 0.189 56.217 56.048 -0.033 0.000 1.145 752 H CB -0.166 29.580 29.762 -0.028 0.000 2.622 752 H HN 0.259 nan 8.280 nan 0.000 0.556 753 A N 1.229 123.951 122.820 -0.164 0.000 1.948 753 A HA -0.141 4.142 4.320 -0.063 0.000 0.220 753 A C 2.594 180.058 177.584 -0.200 0.000 1.177 753 A CA 2.003 53.920 52.037 -0.201 0.000 0.636 753 A CB -0.968 17.972 19.000 -0.100 0.000 0.815 753 A HN 0.774 nan 8.150 nan 0.000 0.449 754 A N 0.264 122.999 122.820 -0.142 0.000 1.917 754 A HA -0.271 4.012 4.320 -0.063 0.000 0.219 754 A C 1.960 179.465 177.584 -0.131 0.000 1.182 754 A CA 2.016 53.973 52.037 -0.133 0.000 0.633 754 A CB -0.727 18.223 19.000 -0.085 0.000 0.819 754 A HN 0.555 nan 8.150 nan 0.000 0.448 755 N N -0.205 118.433 118.700 -0.103 0.000 2.061 755 N HA -0.164 4.539 4.740 -0.063 0.000 0.193 755 N C 1.474 176.921 175.510 -0.105 0.000 1.030 755 N CA 1.807 54.823 53.050 -0.057 0.000 0.856 755 N CB -0.451 38.091 38.487 0.091 0.000 1.023 755 N HN 0.456 nan 8.380 nan 0.000 0.424 756 I N 0.111 120.564 120.570 -0.194 0.000 2.286 756 I HA -0.130 4.002 4.170 -0.063 0.000 0.245 756 I C 2.214 178.248 176.117 -0.138 0.000 1.104 756 I CA 0.471 61.680 61.300 -0.152 0.000 1.397 756 I CB -0.494 37.392 38.000 -0.189 0.000 1.072 756 I HN -0.123 nan 8.210 nan 0.000 0.417 757 V N 0.237 120.024 119.914 -0.213 0.000 2.287 757 V HA -0.333 3.749 4.120 -0.063 0.000 0.248 757 V C 2.459 178.318 176.094 -0.391 0.000 1.053 757 V CA 2.537 64.616 62.300 -0.369 0.000 1.027 757 V CB -1.113 30.417 31.823 -0.489 0.000 0.646 757 V HN 0.462 nan 8.190 nan 0.000 0.447 758 T N 0.166 114.573 114.554 -0.244 0.000 2.777 758 T HA -0.120 4.193 4.350 -0.063 0.000 0.266 758 T C 2.030 176.728 174.700 -0.002 0.000 1.040 758 T CA 1.560 63.590 62.100 -0.117 0.000 1.141 758 T CB -0.398 68.423 68.868 -0.077 0.000 0.868 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 1.055 123.869 122.820 -0.011 0.000 1.898 759 A HA 0.051 4.334 4.320 -0.063 0.000 0.216 759 A C 2.277 179.894 177.584 0.055 0.000 1.181 759 A CA 1.006 53.057 52.037 0.023 0.000 0.620 759 A CB -0.692 18.314 19.000 0.010 0.000 0.819 759 A HN 0.512 nan 8.150 nan 0.000 0.442 760 I N -1.872 118.740 120.570 0.070 0.000 2.315 760 I HA -0.227 3.906 4.170 -0.063 0.000 0.248 760 I C 2.313 178.553 176.117 0.204 0.000 1.117 760 I CA 1.143 62.514 61.300 0.117 0.000 1.404 760 I CB -0.351 37.721 38.000 0.120 0.000 1.071 760 I HN 0.326 nan 8.210 nan 0.000 0.419 761 Y N 0.813 121.102 120.300 -0.018 0.000 2.200 761 Y HA -0.134 4.378 4.550 -0.063 0.000 0.290 761 Y C 2.419 178.315 175.900 -0.007 0.000 1.137 761 Y CA 1.003 59.094 58.100 -0.014 0.000 1.163 761 Y CB -0.581 37.871 38.460 -0.012 0.000 0.988 761 Y HN 0.060 nan 8.280 nan 0.000 0.518 762 I N -0.699 119.965 120.570 0.156 0.000 2.252 762 I HA -0.304 3.828 4.170 -0.063 0.000 0.245 762 I C 2.542 178.690 176.117 0.052 0.000 1.102 762 I CA 1.211 62.561 61.300 0.083 0.000 1.385 762 I CB -0.625 37.414 38.000 0.065 0.000 1.064 762 I HN 0.114 nan 8.210 nan 0.000 0.414 763 A N -0.505 122.346 122.820 0.052 0.000 1.940 763 A HA -0.221 4.062 4.320 -0.063 0.000 0.219 763 A C 2.054 179.648 177.584 0.016 0.000 1.176 763 A CA 1.701 53.757 52.037 0.032 0.000 0.631 763 A CB -0.895 18.126 19.000 0.034 0.000 0.814 763 A HN 0.584 nan 8.150 nan 0.000 0.446 764 C N -1.167 118.139 119.300 0.009 0.000 2.778 764 C HA 0.522 4.944 4.460 -0.063 0.000 0.294 764 C C 1.710 176.668 174.990 -0.053 0.000 1.331 764 C CA -0.147 58.857 59.018 -0.025 0.000 1.741 764 C CB -1.010 26.705 27.740 -0.040 0.000 2.106 764 C HN 1.085 nan 8.230 nan 0.000 0.603 765 G N 1.350 110.129 108.800 -0.035 0.000 2.160 765 G HA2 -0.187 3.735 3.960 -0.063 0.000 0.251 765 G HA3 -0.187 3.735 3.960 -0.063 0.000 0.251 765 G C 0.004 174.857 174.900 -0.078 0.000 1.008 765 G CA 0.049 45.125 45.100 -0.039 0.000 0.724 765 G HN 0.516 nan 8.290 nan 0.000 0.514 766 Q N 0.140 119.861 119.800 -0.132 0.000 2.318 766 Q HA 0.325 4.627 4.340 -0.063 0.000 0.222 766 Q C 0.010 175.959 176.000 -0.085 0.000 1.003 766 Q CA -0.533 55.127 55.803 -0.238 0.000 0.936 766 Q CB 0.600 28.928 28.738 -0.684 0.000 1.204 766 Q HN 0.332 nan 8.270 nan 0.000 0.524 767 D N 0.262 120.625 120.400 -0.062 0.000 2.359 767 D HA 0.187 4.790 4.640 -0.063 0.000 0.250 767 D C 0.375 176.765 176.300 0.151 0.000 1.264 767 D CA -0.019 54.004 54.000 0.038 0.000 0.911 767 D CB 0.797 41.615 40.800 0.031 0.000 1.056 767 D HN 0.528 nan 8.370 nan 0.000 0.499 768 A N 3.944 126.853 122.820 0.149 0.000 2.015 768 A HA -0.053 4.230 4.320 -0.063 0.000 0.219 768 A C 2.102 179.757 177.584 0.118 0.000 1.163 768 A CA 1.454 53.601 52.037 0.182 0.000 0.646 768 A CB -0.269 18.799 19.000 0.113 0.000 0.806 768 A HN 0.623 nan 8.150 nan 0.000 0.448 769 A N -0.722 122.150 122.820 0.087 0.000 2.076 769 A HA -0.197 4.085 4.320 -0.063 0.000 0.220 769 A C 1.930 179.553 177.584 0.064 0.000 1.160 769 A CA 1.500 53.572 52.037 0.059 0.000 0.653 769 A CB -0.441 18.588 19.000 0.048 0.000 0.801 769 A HN 0.658 nan 8.150 nan 0.000 0.455 770 Q N -0.867 119.000 119.800 0.112 0.000 2.444 770 Q HA -0.060 4.242 4.340 -0.063 0.000 0.206 770 Q C 1.457 177.509 176.000 0.086 0.000 0.948 770 Q CA 0.366 56.243 55.803 0.123 0.000 0.946 770 Q CB -0.172 28.671 28.738 0.175 0.000 1.027 770 Q HN 0.755 nan 8.270 nan 0.000 0.513 771 N N -0.002 118.703 118.700 0.009 0.000 2.334 771 N HA -0.163 4.540 4.740 -0.063 0.000 0.187 771 N C 1.330 176.796 175.510 -0.073 0.000 1.016 771 N CA 0.925 53.899 53.050 -0.127 0.000 0.879 771 N CB 0.055 38.457 38.487 -0.141 0.000 0.965 771 N HN 0.021 nan 8.380 nan 0.000 0.438 772 V N -0.480 119.419 119.914 -0.026 0.000 2.255 772 V HA -0.162 3.920 4.120 -0.063 0.000 0.247 772 V C 2.255 178.337 176.094 -0.020 0.000 1.051 772 V CA 2.167 64.452 62.300 -0.025 0.000 1.018 772 V CB -1.131 30.686 31.823 -0.009 0.000 0.641 772 V HN 0.562 nan 8.190 nan 0.000 0.445 773 G N -1.705 107.099 108.800 0.006 0.000 2.492 773 G HA2 -0.105 3.817 3.960 -0.063 0.000 0.214 773 G HA3 -0.105 3.817 3.960 -0.063 0.000 0.214 773 G C 1.746 176.668 174.900 0.036 0.000 1.147 773 G CA 0.761 45.878 45.100 0.028 0.000 0.809 773 G HN 0.476 nan 8.290 nan 0.000 0.533 774 S N 1.071 116.783 115.700 0.020 0.000 2.447 774 S HA -0.053 4.379 4.470 -0.063 0.000 0.233 774 S C 2.522 177.091 174.600 -0.051 0.000 1.006 774 S CA 1.066 59.271 58.200 0.007 0.000 0.957 774 S CB -0.068 63.136 63.200 0.007 0.000 0.773 774 S HN 0.307 nan 8.310 nan 0.000 0.507 775 S N 1.820 117.473 115.700 -0.079 0.000 2.481 775 S HA 0.079 4.511 4.470 -0.063 0.000 0.231 775 S C 0.540 175.131 174.600 -0.016 0.000 0.996 775 S CA -0.003 58.148 58.200 -0.082 0.000 0.942 775 S CB -0.273 62.867 63.200 -0.100 0.000 0.768 775 S HN 0.465 nan 8.310 nan 0.000 0.520 776 N N 1.552 120.277 118.700 0.040 0.000 2.294 776 N HA 0.053 4.755 4.740 -0.063 0.000 0.263 776 N C -0.530 175.125 175.510 0.243 0.000 1.281 776 N CA 0.437 53.570 53.050 0.138 0.000 0.846 776 N CB 0.227 38.896 38.487 0.303 0.000 1.061 776 N HN 0.275 nan 8.380 nan 0.000 0.478 777 C N 3.754 123.218 119.300 0.273 0.000 3.146 777 C HA 0.508 4.931 4.460 -0.063 0.000 0.405 777 C C -0.831 174.365 174.990 0.344 0.000 1.012 777 C CA -1.016 58.168 59.018 0.278 0.000 1.217 777 C CB 0.239 28.045 27.740 0.110 0.000 1.599 777 C HN 0.763 nan 8.230 nan 0.000 0.567 778 I N 5.291 126.106 120.570 0.409 0.000 2.362 778 I HA 0.533 4.665 4.170 -0.063 0.000 0.289 778 I C 0.010 176.229 176.117 0.169 0.000 0.994 778 I CA 0.433 61.936 61.300 0.338 0.000 1.158 778 I CB 1.629 39.857 38.000 0.380 0.000 1.315 778 I HN 0.766 nan 8.210 nan 0.000 0.451 779 T N 8.286 122.920 114.554 0.134 0.000 2.767 779 T HA 0.545 4.857 4.350 -0.063 0.000 0.284 779 T C -0.316 174.419 174.700 0.058 0.000 0.973 779 T CA -0.324 61.818 62.100 0.069 0.000 0.996 779 T CB 0.716 69.619 68.868 0.058 0.000 0.927 779 T HN 0.365 nan 8.240 nan 0.000 0.456 780 L N 3.656 124.895 121.223 0.027 0.000 2.354 780 L HA 0.707 5.009 4.340 -0.063 0.000 0.269 780 L C -0.428 176.446 176.870 0.006 0.000 1.005 780 L CA -0.854 54.007 54.840 0.036 0.000 0.819 780 L CB 2.049 44.147 42.059 0.065 0.000 1.311 780 L HN 0.447 nan 8.230 nan 0.000 0.423 781 M N 3.071 122.696 119.600 0.042 0.000 2.277 781 M HA 0.383 4.826 4.480 -0.063 0.000 0.282 781 M C -1.287 175.069 176.300 0.095 0.000 1.074 781 M CA -0.402 54.923 55.300 0.042 0.000 0.954 781 M CB 2.787 35.399 32.600 0.020 0.000 1.672 781 M HN 0.635 nan 8.290 nan 0.000 0.471 782 E N 1.828 122.121 120.200 0.155 0.000 2.456 782 E HA 0.852 5.164 4.350 -0.063 0.000 0.276 782 E C -1.231 175.445 176.600 0.127 0.000 0.981 782 E CA -1.304 55.176 56.400 0.133 0.000 0.814 782 E CB 1.668 31.450 29.700 0.136 0.000 1.382 782 E HN 0.612 nan 8.360 nan 0.000 0.459 783 A N 0.730 123.596 122.820 0.077 0.000 2.371 783 A HA 0.535 4.817 4.320 -0.063 0.000 0.257 783 A C -0.191 177.425 177.584 0.055 0.000 1.089 783 A CA -0.094 51.978 52.037 0.059 0.000 0.794 783 A CB 0.905 19.926 19.000 0.035 0.000 1.029 783 A HN 0.395 nan 8.150 nan 0.000 0.488 784 S N -0.337 115.396 115.700 0.053 0.000 2.556 784 S HA 0.765 5.198 4.470 -0.063 0.000 0.271 784 S C -0.167 174.448 174.600 0.025 0.000 1.135 784 S CA 0.649 58.871 58.200 0.036 0.000 0.858 784 S CB 1.284 64.534 63.200 0.084 0.000 1.114 784 S HN 2.744 nan 8.310 nan 0.000 0.468 785 G N 3.763 112.568 108.800 0.008 0.000 2.712 785 G HA2 -0.098 3.824 3.960 -0.063 0.000 0.683 785 G HA3 -0.098 3.824 3.960 -0.063 0.000 0.683 785 G C -2.343 172.559 174.900 0.003 0.000 1.320 785 G CA -0.277 44.828 45.100 0.008 0.000 0.847 785 G HN 0.582 nan 8.290 nan 0.000 0.553 786 P HA -0.081 nan 4.420 nan 0.000 0.216 786 P C 2.070 179.372 177.300 0.003 0.000 1.157 786 P CA 2.682 65.783 63.100 0.001 0.000 0.880 786 P CB -0.140 31.562 31.700 0.003 0.000 0.791 787 T N -2.104 112.454 114.554 0.006 0.000 2.904 787 T HA -0.099 4.214 4.350 -0.063 0.000 0.267 787 T C 0.953 175.658 174.700 0.009 0.000 1.059 787 T CA 0.903 63.008 62.100 0.008 0.000 1.137 787 T CB -0.836 68.038 68.868 0.010 0.000 0.879 787 T HN 0.308 nan 8.240 nan 0.000 0.467 788 N N 0.354 119.060 118.700 0.011 0.000 2.815 788 N HA -0.190 4.512 4.740 -0.063 0.000 0.249 788 N C 0.375 175.896 175.510 0.019 0.000 1.114 788 N CA 0.679 53.737 53.050 0.013 0.000 0.717 788 N CB -0.534 37.958 38.487 0.009 0.000 1.074 788 N HN 0.575 nan 8.380 nan 0.000 0.555 789 E N -0.209 120.003 120.200 0.021 0.000 2.539 789 E HA 0.045 4.357 4.350 -0.063 0.000 0.215 789 E C -0.694 175.923 176.600 0.028 0.000 0.965 789 E CA -0.283 56.130 56.400 0.022 0.000 1.019 789 E CB 0.412 30.122 29.700 0.017 0.000 1.059 789 E HN 0.288 nan 8.360 nan 0.000 0.496 790 D N 0.966 121.387 120.400 0.034 0.000 2.313 790 D HA 0.118 4.721 4.640 -0.063 0.000 0.247 790 D C -0.346 175.991 176.300 0.061 0.000 1.094 790 D CA -0.324 53.702 54.000 0.044 0.000 0.925 790 D CB 1.689 42.517 40.800 0.047 0.000 1.188 790 D HN 0.042 nan 8.370 nan 0.000 0.430 791 L N 2.888 124.147 121.223 0.061 0.000 2.259 791 L HA 0.190 4.492 4.340 -0.063 0.000 0.288 791 L C -1.117 175.810 176.870 0.096 0.000 1.051 791 L CA -0.662 54.218 54.840 0.066 0.000 0.824 791 L CB 0.149 42.228 42.059 0.033 0.000 1.206 791 L HN 0.221 nan 8.230 nan 0.000 0.429 792 Y N 6.063 126.370 120.300 0.012 0.000 2.335 792 Y HA 0.498 5.010 4.550 -0.063 0.000 0.331 792 Y C -0.543 175.366 175.900 0.015 0.000 1.094 792 Y CA -0.307 57.800 58.100 0.012 0.000 1.253 792 Y CB 0.757 39.222 38.460 0.009 0.000 1.203 792 Y HN 0.628 nan 8.280 nan 0.000 0.508 793 I N 6.003 126.132 120.570 -0.735 0.000 2.582 793 I HA 0.543 4.676 4.170 -0.063 0.000 0.292 793 I C -1.396 174.276 176.117 -0.742 0.000 1.066 793 I CA -0.383 60.583 61.300 -0.557 0.000 1.053 793 I CB 1.591 39.450 38.000 -0.234 0.000 1.241 793 I HN 0.755 nan 8.210 nan 0.000 0.421 794 S N 5.715 121.150 115.700 -0.442 0.000 2.541 794 S HA 0.657 5.090 4.470 -0.063 0.000 0.280 794 S C -1.183 173.365 174.600 -0.087 0.000 1.112 794 S CA -0.682 57.377 58.200 -0.234 0.000 0.925 794 S CB 1.500 64.636 63.200 -0.106 0.000 1.067 794 S HN 0.658 nan 8.310 nan 0.000 0.479 795 C N 2.425 121.695 119.300 -0.050 0.000 2.345 795 C HA 0.808 5.231 4.460 -0.063 0.000 0.323 795 C C 0.072 175.067 174.990 0.008 0.000 1.276 795 C CA -0.358 58.657 59.018 -0.005 0.000 1.543 795 C CB 0.929 28.663 27.740 -0.010 0.000 2.211 795 C HN 0.961 nan 8.230 nan 0.000 0.493 796 T N 5.066 119.639 114.554 0.032 0.000 2.786 796 T HA 0.540 4.853 4.350 -0.063 0.000 0.283 796 T C -0.387 174.339 174.700 0.044 0.000 0.992 796 T CA -0.226 61.881 62.100 0.011 0.000 0.954 796 T CB 0.747 69.600 68.868 -0.025 0.000 0.934 796 T HN 0.562 nan 8.240 nan 0.000 0.440 797 M N 4.806 124.419 119.600 0.021 0.000 1.999 797 M HA 0.289 4.731 4.480 -0.063 0.000 0.299 797 M C -2.160 174.148 176.300 0.012 0.000 0.900 797 M CA -2.087 53.248 55.300 0.057 0.000 0.904 797 M CB 2.377 35.004 32.600 0.045 0.000 1.477 797 M HN 0.227 nan 8.290 nan 0.000 0.403 798 P HA 0.005 nan 4.420 nan 0.000 0.236 798 P C 0.227 177.522 177.300 -0.008 0.000 1.177 798 P CA 0.643 63.697 63.100 -0.077 0.000 0.773 798 P CB 0.288 31.852 31.700 -0.226 0.000 0.878 799 S N -1.341 114.388 115.700 0.049 0.000 2.569 799 S HA 0.331 4.763 4.470 -0.063 0.000 0.215 799 S C -0.154 174.488 174.600 0.070 0.000 1.096 799 S CA -0.633 57.602 58.200 0.058 0.000 1.183 799 S CB -1.203 62.046 63.200 0.082 0.000 1.324 799 S HN -0.102 nan 8.310 nan 0.000 0.421 800 I N 2.283 122.893 120.570 0.066 0.000 2.421 800 I HA 0.174 4.307 4.170 -0.063 0.000 0.291 800 I C 0.136 176.315 176.117 0.104 0.000 1.089 800 I CA 0.184 61.544 61.300 0.101 0.000 1.354 800 I CB 0.403 38.455 38.000 0.086 0.000 1.413 800 I HN 0.408 nan 8.210 nan 0.000 0.513 801 E N 7.543 127.835 120.200 0.153 0.000 2.055 801 E HA 0.636 4.949 4.350 -0.063 0.000 0.274 801 E C -0.685 175.943 176.600 0.046 0.000 0.949 801 E CA -0.200 56.259 56.400 0.099 0.000 0.775 801 E CB 1.802 31.566 29.700 0.107 0.000 1.097 801 E HN 0.480 nan 8.360 nan 0.000 0.404 802 I N 1.471 122.021 120.570 -0.034 0.000 3.093 802 I HA 0.719 4.851 4.170 -0.063 0.000 0.308 802 I C -0.968 175.077 176.117 -0.121 0.000 1.303 802 I CA -0.539 60.675 61.300 -0.143 0.000 0.975 802 I CB 2.286 40.221 38.000 -0.109 0.000 1.286 802 I HN 0.589 nan 8.210 nan 0.000 0.459 803 G N 0.522 109.229 108.800 -0.154 0.000 2.579 803 G HA2 0.411 4.334 3.960 -0.063 0.000 0.292 803 G HA3 0.411 4.334 3.960 -0.063 0.000 0.292 803 G C -0.487 174.343 174.900 -0.116 0.000 1.484 803 G CA 0.256 45.285 45.100 -0.118 0.000 0.813 803 G HN 0.626 nan 8.290 nan 0.000 0.515 804 T N -2.482 112.016 114.554 -0.093 0.000 3.084 804 T HA 0.505 4.818 4.350 -0.063 0.000 0.270 804 T C 0.096 174.761 174.700 -0.059 0.000 1.008 804 T CA -0.019 62.036 62.100 -0.075 0.000 0.900 804 T CB 0.365 69.195 68.868 -0.064 0.000 1.084 804 T HN 0.646 nan 8.240 nan 0.000 0.538 805 V N 0.777 120.655 119.914 -0.061 0.000 2.876 805 V HA 0.831 4.914 4.120 -0.063 0.000 0.312 805 V C 0.664 176.736 176.094 -0.037 0.000 1.085 805 V CA 0.069 62.344 62.300 -0.041 0.000 0.945 805 V CB 1.066 32.867 31.823 -0.036 0.000 1.017 805 V HN 0.887 nan 8.190 nan 0.000 0.428 806 G N 2.403 111.190 108.800 -0.022 0.000 2.730 806 G HA2 0.422 4.345 3.960 -0.063 0.000 0.686 806 G HA3 0.422 4.345 3.960 -0.063 0.000 0.686 806 G C 0.543 175.431 174.900 -0.020 0.000 1.343 806 G CA -0.153 44.938 45.100 -0.015 0.000 0.826 806 G HN 2.361 nan 8.290 nan 0.000 0.582 807 G N -0.129 108.665 108.800 -0.010 0.000 2.611 807 G HA2 0.127 4.050 3.960 -0.063 0.000 0.301 807 G HA3 0.127 4.050 3.960 -0.063 0.000 0.301 807 G C 2.013 176.909 174.900 -0.007 0.000 1.233 807 G CA 2.097 47.193 45.100 -0.008 0.000 0.993 807 G HN 2.522 nan 8.290 nan 0.000 0.553 808 G N -0.588 108.205 108.800 -0.011 0.000 2.471 808 G HA2 0.142 4.064 3.960 -0.063 0.000 0.219 808 G HA3 0.142 4.064 3.960 -0.063 0.000 0.219 808 G C 1.915 176.805 174.900 -0.016 0.000 1.125 808 G CA 2.379 47.475 45.100 -0.006 0.000 0.775 808 G HN 1.948 nan 8.290 nan 0.000 0.548 809 T N -1.440 113.095 114.554 -0.031 0.000 3.113 809 T HA -0.024 4.288 4.350 -0.063 0.000 0.263 809 T C 1.874 176.559 174.700 -0.025 0.000 1.143 809 T CA 0.890 62.969 62.100 -0.034 0.000 1.090 809 T CB -0.244 68.595 68.868 -0.048 0.000 0.922 809 T HN 0.126 nan 8.240 nan 0.000 0.521 810 N N 0.975 119.663 118.700 -0.019 0.000 2.494 810 N HA 0.162 4.865 4.740 -0.063 0.000 0.182 810 N C 0.322 175.817 175.510 -0.025 0.000 1.076 810 N CA 0.295 53.334 53.050 -0.018 0.000 0.908 810 N CB -0.168 38.312 38.487 -0.012 0.000 0.967 810 N HN 0.533 nan 8.380 nan 0.000 0.449 811 L N 0.655 121.865 121.223 -0.021 0.000 2.357 811 L HA 0.261 4.563 4.340 -0.063 0.000 0.273 811 L C 1.717 178.565 176.870 -0.037 0.000 1.080 811 L CA -0.500 54.322 54.840 -0.031 0.000 0.803 811 L CB 1.368 43.431 42.059 0.007 0.000 1.174 811 L HN -0.129 nan 8.230 nan 0.000 0.443 812 L N 1.981 123.166 121.223 -0.064 0.000 2.056 812 L HA -0.078 4.225 4.340 -0.063 0.000 0.207 812 L C -0.434 176.413 176.870 -0.038 0.000 1.078 812 L CA 1.223 56.029 54.840 -0.058 0.000 0.749 812 L CB -1.367 40.642 42.059 -0.083 0.000 0.901 812 L HN 0.577 nan 8.230 nan 0.000 0.433 813 P HA -0.195 nan 4.420 nan 0.000 0.215 813 P C 1.344 178.639 177.300 -0.009 0.000 1.157 813 P CA 1.200 64.290 63.100 -0.015 0.000 0.868 813 P CB -0.101 31.599 31.700 -0.001 0.000 0.788 814 Q N -0.311 119.485 119.800 -0.006 0.000 2.230 814 Q HA -0.121 4.182 4.340 -0.063 0.000 0.202 814 Q C 1.998 177.990 176.000 -0.013 0.000 0.963 814 Q CA 1.226 57.025 55.803 -0.007 0.000 0.866 814 Q CB -1.051 27.683 28.738 -0.007 0.000 0.931 814 Q HN 0.453 nan 8.270 nan 0.000 0.452 815 Q N 0.582 120.372 119.800 -0.017 0.000 2.224 815 Q HA 0.012 4.315 4.340 -0.063 0.000 0.203 815 Q C 2.063 178.056 176.000 -0.011 0.000 0.970 815 Q CA 1.185 56.978 55.803 -0.017 0.000 0.865 815 Q CB -0.110 28.616 28.738 -0.020 0.000 0.922 815 Q HN 0.502 nan 8.270 nan 0.000 0.445 816 A N 0.052 122.866 122.820 -0.010 0.000 1.902 816 A HA -0.185 4.098 4.320 -0.063 0.000 0.217 816 A C 2.233 179.819 177.584 0.003 0.000 1.181 816 A CA 1.202 53.237 52.037 -0.004 0.000 0.623 816 A CB -0.772 18.224 19.000 -0.007 0.000 0.818 816 A HN 0.476 nan 8.150 nan 0.000 0.443 817 C N -0.838 118.463 119.300 0.002 0.000 2.457 817 C HA 0.040 4.462 4.460 -0.063 0.000 0.278 817 C C 2.593 177.588 174.990 0.008 0.000 1.309 817 C CA 0.801 59.824 59.018 0.008 0.000 1.735 817 C CB -1.450 26.294 27.740 0.008 0.000 1.992 817 C HN 0.618 nan 8.230 nan 0.000 0.493 818 L N 0.243 121.464 121.223 -0.002 0.000 2.141 818 L HA -0.197 4.105 4.340 -0.063 0.000 0.209 818 L C 2.735 179.612 176.870 0.011 0.000 1.094 818 L CA 1.411 56.248 54.840 -0.005 0.000 0.763 818 L CB -0.700 41.348 42.059 -0.019 0.000 0.908 818 L HN 0.438 nan 8.230 nan 0.000 0.437 819 Q N -0.566 119.241 119.800 0.012 0.000 2.119 819 Q HA -0.175 4.127 4.340 -0.063 0.000 0.201 819 Q C 2.373 178.394 176.000 0.035 0.000 0.972 819 Q CA 1.288 57.103 55.803 0.019 0.000 0.847 819 Q CB -0.082 28.662 28.738 0.010 0.000 0.903 819 Q HN 0.520 nan 8.270 nan 0.000 0.433 820 M N 0.196 119.818 119.600 0.037 0.000 2.089 820 M HA -0.249 4.193 4.480 -0.063 0.000 0.257 820 M C 1.898 178.256 176.300 0.097 0.000 1.071 820 M CA 1.612 56.944 55.300 0.054 0.000 1.096 820 M CB -0.361 32.270 32.600 0.051 0.000 1.330 820 M HN 0.240 nan 8.290 nan 0.000 0.403 821 L N -0.935 120.352 121.223 0.107 0.000 2.554 821 L HA 0.098 4.401 4.340 -0.063 0.000 0.226 821 L C 1.293 178.287 176.870 0.207 0.000 1.137 821 L CA 0.351 55.304 54.840 0.188 0.000 0.863 821 L CB -0.563 41.534 42.059 0.063 0.000 0.985 821 L HN 0.675 nan 8.230 nan 0.000 0.451 822 G N 0.602 109.472 108.800 0.116 0.000 2.149 822 G HA2 -0.249 3.673 3.960 -0.063 0.000 0.235 822 G HA3 -0.249 3.673 3.960 -0.063 0.000 0.235 822 G C 0.566 175.507 174.900 0.068 0.000 1.018 822 G CA 0.341 45.498 45.100 0.094 0.000 0.728 822 G HN 0.349 nan 8.290 nan 0.000 0.508 823 V N -3.324 116.614 119.914 0.040 0.000 3.330 823 V HA 0.479 4.561 4.120 -0.063 0.000 0.309 823 V C 0.746 176.835 176.094 -0.008 0.000 1.481 823 V CA 0.491 62.797 62.300 0.009 0.000 1.068 823 V CB 0.843 32.656 31.823 -0.017 0.000 0.935 823 V HN 0.417 nan 8.190 nan 0.000 0.453 824 Q N 2.099 121.899 119.800 -0.001 0.000 2.330 824 Q HA 0.434 4.736 4.340 -0.063 0.000 0.279 824 Q C 0.811 176.805 176.000 -0.010 0.000 1.024 824 Q CA 1.869 57.666 55.803 -0.010 0.000 0.900 824 Q CB 0.846 29.581 28.738 -0.005 0.000 1.221 824 Q HN 1.140 nan 8.270 nan 0.000 0.396 825 G N 2.637 111.426 108.800 -0.018 0.000 2.697 825 G HA2 -0.196 3.726 3.960 -0.063 0.000 0.240 825 G HA3 -0.196 3.726 3.960 -0.063 0.000 0.240 825 G C -0.617 174.273 174.900 -0.017 0.000 1.346 825 G CA -0.236 44.855 45.100 -0.014 0.000 0.887 825 G HN 1.048 nan 8.290 nan 0.000 0.569 826 A N -1.195 121.621 122.820 -0.006 0.000 2.354 826 A HA 0.533 4.816 4.320 -0.063 0.000 0.269 826 A C 0.807 178.395 177.584 0.007 0.000 1.109 826 A CA 0.713 52.747 52.037 -0.005 0.000 0.800 826 A CB 0.761 19.778 19.000 0.027 0.000 1.045 826 A HN 2.299 nan 8.150 nan 0.000 0.489 827 C N 4.379 123.680 119.300 0.001 0.000 2.256 827 C HA 0.363 4.786 4.460 -0.063 0.000 0.333 827 C C 1.411 176.423 174.990 0.037 0.000 1.183 827 C CA -0.774 58.254 59.018 0.015 0.000 1.692 827 C CB -0.887 26.858 27.740 0.007 0.000 2.274 827 C HN 0.888 nan 8.230 nan 0.000 0.509 828 K N 2.642 123.068 120.400 0.044 0.000 2.062 828 K HA -0.046 4.236 4.320 -0.063 0.000 0.205 828 K C 1.264 177.899 176.600 0.059 0.000 1.051 828 K CA 1.544 57.867 56.287 0.060 0.000 0.941 828 K CB -0.066 32.462 32.500 0.047 0.000 0.719 828 K HN 0.746 nan 8.250 nan 0.000 0.440 829 D N 0.438 120.865 120.400 0.044 0.000 2.347 829 D HA -0.068 4.535 4.640 -0.063 0.000 0.215 829 D C 0.182 176.508 176.300 0.043 0.000 0.976 829 D CA 0.645 54.669 54.000 0.040 0.000 0.884 829 D CB 0.064 40.882 40.800 0.030 0.000 0.915 829 D HN 0.049 nan 8.370 nan 0.000 0.526 830 N N 0.259 118.986 118.700 0.044 0.000 2.732 830 N HA 0.145 4.847 4.740 -0.063 0.000 0.235 830 N C -2.928 172.603 175.510 0.036 0.000 1.466 830 N CA -1.417 51.658 53.050 0.041 0.000 0.751 830 N CB 0.943 39.447 38.487 0.029 0.000 1.317 830 N HN -0.293 nan 8.380 nan 0.000 0.525 831 P HA 0.123 nan 4.420 nan 0.000 0.257 831 P C 0.871 178.142 177.300 -0.050 0.000 1.162 831 P CA 1.307 64.424 63.100 0.029 0.000 0.762 831 P CB 0.308 32.120 31.700 0.186 0.000 0.753 832 G N 3.206 111.941 108.800 -0.109 0.000 2.213 832 G HA2 -0.265 3.657 3.960 -0.063 0.000 0.226 832 G HA3 -0.265 3.657 3.960 -0.063 0.000 0.226 832 G C 1.111 175.975 174.900 -0.060 0.000 0.992 832 G CA 0.387 45.422 45.100 -0.109 0.000 0.632 832 G HN 0.520 nan 8.290 nan 0.000 0.511 833 E N 1.330 121.510 120.200 -0.034 0.000 2.150 833 E HA -0.028 4.285 4.350 -0.063 0.000 0.193 833 E C 2.182 178.770 176.600 -0.019 0.000 0.985 833 E CA 1.913 58.305 56.400 -0.015 0.000 0.814 833 E CB -0.311 29.392 29.700 0.004 0.000 0.752 833 E HN 0.482 nan 8.360 nan 0.000 0.466 834 N N 0.179 118.863 118.700 -0.027 0.000 2.142 834 N HA -0.069 4.634 4.740 -0.063 0.000 0.186 834 N C 1.499 176.979 175.510 -0.050 0.000 1.023 834 N CA 1.595 54.627 53.050 -0.029 0.000 0.852 834 N CB -0.575 37.895 38.487 -0.028 0.000 0.998 834 N HN 0.303 nan 8.380 nan 0.000 0.424 835 A N 0.941 123.723 122.820 -0.063 0.000 1.968 835 A HA -0.020 4.262 4.320 -0.063 0.000 0.217 835 A C 2.227 179.774 177.584 -0.061 0.000 1.169 835 A CA 0.851 52.845 52.037 -0.072 0.000 0.638 835 A CB -0.267 18.682 19.000 -0.085 0.000 0.812 835 A HN 0.169 nan 8.150 nan 0.000 0.446 836 R N -1.081 119.389 120.500 -0.050 0.000 2.073 836 R HA -0.168 4.134 4.340 -0.063 0.000 0.234 836 R C 2.488 178.760 176.300 -0.047 0.000 1.134 836 R CA 1.696 57.773 56.100 -0.039 0.000 0.952 836 R CB -0.237 30.048 30.300 -0.025 0.000 0.850 836 R HN 0.585 nan 8.270 nan 0.000 0.433 837 Q N 0.799 120.569 119.800 -0.050 0.000 2.124 837 Q HA -0.140 4.162 4.340 -0.063 0.000 0.202 837 Q C 1.828 177.740 176.000 -0.147 0.000 0.977 837 Q CA 1.318 57.075 55.803 -0.077 0.000 0.850 837 Q CB -0.235 28.480 28.738 -0.037 0.000 0.901 837 Q HN 0.210 nan 8.270 nan 0.000 0.429 838 L N -0.071 121.082 121.223 -0.116 0.000 2.093 838 L HA 0.056 4.358 4.340 -0.063 0.000 0.208 838 L C 1.992 178.806 176.870 -0.093 0.000 1.085 838 L CA 2.039 56.805 54.840 -0.124 0.000 0.755 838 L CB -1.056 40.945 42.059 -0.096 0.000 0.904 838 L HN 0.245 nan 8.230 nan 0.000 0.435 839 A N -0.577 122.205 122.820 -0.063 0.000 1.898 839 A HA -0.166 4.117 4.320 -0.063 0.000 0.216 839 A C 2.390 179.946 177.584 -0.048 0.000 1.181 839 A CA 1.339 53.359 52.037 -0.028 0.000 0.620 839 A CB -0.470 18.521 19.000 -0.016 0.000 0.819 839 A HN 0.442 nan 8.150 nan 0.000 0.442 840 R N -0.603 119.853 120.500 -0.075 0.000 2.091 840 R HA -0.108 4.195 4.340 -0.063 0.000 0.238 840 R C 1.963 178.188 176.300 -0.125 0.000 1.136 840 R CA 1.700 57.751 56.100 -0.083 0.000 0.959 840 R CB -0.564 29.688 30.300 -0.080 0.000 0.856 840 R HN 0.583 nan 8.270 nan 0.000 0.437 841 I N 0.190 120.632 120.570 -0.213 0.000 2.315 841 I HA -0.225 3.907 4.170 -0.063 0.000 0.248 841 I C 2.315 178.355 176.117 -0.129 0.000 1.117 841 I CA 0.870 62.009 61.300 -0.268 0.000 1.404 841 I CB -0.123 37.620 38.000 -0.428 0.000 1.071 841 I HN -0.057 nan 8.210 nan 0.000 0.419 842 V N -0.174 119.695 119.914 -0.075 0.000 2.307 842 V HA -0.347 3.735 4.120 -0.063 0.000 0.245 842 V C 2.553 178.624 176.094 -0.037 0.000 1.045 842 V CA 1.937 64.223 62.300 -0.024 0.000 1.024 842 V CB -0.455 31.396 31.823 0.047 0.000 0.651 842 V HN 0.625 nan 8.190 nan 0.000 0.449 843 C N 0.776 120.055 119.300 -0.034 0.000 2.429 843 C HA -0.084 4.338 4.460 -0.063 0.000 0.277 843 C C 2.921 177.891 174.990 -0.035 0.000 1.262 843 C CA 1.038 60.038 59.018 -0.030 0.000 1.733 843 C CB -1.517 26.209 27.740 -0.022 0.000 2.010 843 C HN 0.666 nan 8.230 nan 0.000 0.483 844 G N -0.872 107.905 108.800 -0.039 0.000 2.408 844 G HA2 -0.125 3.797 3.960 -0.063 0.000 0.217 844 G HA3 -0.125 3.797 3.960 -0.063 0.000 0.217 844 G C 1.755 176.642 174.900 -0.022 0.000 1.150 844 G CA 1.506 46.591 45.100 -0.025 0.000 0.776 844 G HN 0.542 nan 8.290 nan 0.000 0.542 845 T N 0.787 115.321 114.554 -0.033 0.000 2.904 845 T HA -0.037 4.275 4.350 -0.063 0.000 0.267 845 T C 2.519 177.189 174.700 -0.049 0.000 1.059 845 T CA 0.858 62.941 62.100 -0.029 0.000 1.137 845 T CB -0.065 68.785 68.868 -0.030 0.000 0.879 845 T HN 0.053 nan 8.240 nan 0.000 0.467 846 V N 1.717 121.592 119.914 -0.066 0.000 2.295 846 V HA -0.182 3.901 4.120 -0.063 0.000 0.246 846 V C 2.455 178.510 176.094 -0.066 0.000 1.049 846 V CA 1.726 63.969 62.300 -0.095 0.000 1.024 846 V CB -0.546 31.226 31.823 -0.086 0.000 0.648 846 V HN 0.475 nan 8.190 nan 0.000 0.447 847 M N -0.366 119.209 119.600 -0.041 0.000 2.159 847 M HA -0.170 4.272 4.480 -0.063 0.000 0.263 847 M C 2.126 178.417 176.300 -0.015 0.000 1.063 847 M CA 2.053 57.335 55.300 -0.030 0.000 1.110 847 M CB -0.252 32.325 32.600 -0.038 0.000 1.374 847 M HN 0.382 nan 8.290 nan 0.000 0.411 848 A N -0.044 122.771 122.820 -0.009 0.000 1.877 848 A HA -0.064 4.218 4.320 -0.063 0.000 0.216 848 A C 2.247 179.851 177.584 0.033 0.000 1.186 848 A CA 1.812 53.855 52.037 0.010 0.000 0.620 848 A CB -1.622 17.386 19.000 0.013 0.000 0.822 848 A HN 0.603 nan 8.150 nan 0.000 0.443 849 G N -0.672 108.143 108.800 0.026 0.000 2.432 849 G HA2 -0.156 3.766 3.960 -0.063 0.000 0.219 849 G HA3 -0.156 3.766 3.960 -0.063 0.000 0.219 849 G C 1.383 176.423 174.900 0.233 0.000 1.135 849 G CA 0.955 46.122 45.100 0.112 0.000 0.767 849 G HN 0.487 nan 8.290 nan 0.000 0.550 850 E N 0.389 120.647 120.200 0.096 0.000 2.072 850 E HA -0.003 4.310 4.350 -0.063 0.000 0.191 850 E C 2.686 179.331 176.600 0.076 0.000 0.985 850 E CA 0.292 56.756 56.400 0.107 0.000 0.801 850 E CB -0.361 29.364 29.700 0.042 0.000 0.750 850 E HN 0.413 nan 8.360 nan 0.000 0.452 851 L N 0.633 121.883 121.223 0.044 0.000 2.012 851 L HA -0.207 4.095 4.340 -0.063 0.000 0.210 851 L C 2.724 179.613 176.870 0.031 0.000 1.073 851 L CA 1.322 56.178 54.840 0.026 0.000 0.748 851 L CB -0.390 41.676 42.059 0.013 0.000 0.891 851 L HN 0.097 nan 8.230 nan 0.000 0.431 852 S N -0.321 115.406 115.700 0.045 0.000 2.345 852 S HA -0.158 4.275 4.470 -0.063 0.000 0.220 852 S C 1.836 176.441 174.600 0.008 0.000 1.031 852 S CA 1.236 59.455 58.200 0.031 0.000 0.996 852 S CB -0.210 63.015 63.200 0.041 0.000 0.882 852 S HN 0.288 nan 8.310 nan 0.000 0.445 853 L N 1.456 122.679 121.223 0.001 0.000 2.141 853 L HA 0.113 4.415 4.340 -0.063 0.000 0.209 853 L C 2.099 178.942 176.870 -0.045 0.000 1.094 853 L CA 1.712 56.497 54.840 -0.090 0.000 0.763 853 L CB -0.567 41.308 42.059 -0.307 0.000 0.908 853 L HN 0.294 nan 8.230 nan 0.000 0.437 854 M N -0.789 118.810 119.600 -0.002 0.000 2.254 854 M HA -0.033 4.410 4.480 -0.063 0.000 0.265 854 M C 2.337 178.640 176.300 0.004 0.000 1.066 854 M CA 1.399 56.702 55.300 0.006 0.000 1.123 854 M CB -1.433 31.180 32.600 0.021 0.000 1.388 854 M HN 0.448 nan 8.290 nan 0.000 0.425 855 A N 0.340 123.163 122.820 0.005 0.000 1.898 855 A HA 0.061 4.343 4.320 -0.063 0.000 0.216 855 A C 2.447 180.033 177.584 0.004 0.000 1.181 855 A CA 1.827 53.868 52.037 0.006 0.000 0.620 855 A CB -0.821 18.183 19.000 0.007 0.000 0.819 855 A HN 0.439 nan 8.150 nan 0.000 0.442 856 A N -0.083 122.736 122.820 -0.003 0.000 1.883 856 A HA -0.088 4.195 4.320 -0.063 0.000 0.217 856 A C 2.161 179.752 177.584 0.012 0.000 1.186 856 A CA 1.607 53.645 52.037 0.001 0.000 0.624 856 A CB -0.663 18.327 19.000 -0.016 0.000 0.822 856 A HN 0.474 nan 8.150 nan 0.000 0.444 857 L N -0.962 120.260 121.223 -0.001 0.000 2.093 857 L HA -0.154 4.149 4.340 -0.063 0.000 0.208 857 L C 3.047 179.919 176.870 0.003 0.000 1.085 857 L CA 0.919 55.759 54.840 0.000 0.000 0.755 857 L CB -0.494 41.558 42.059 -0.011 0.000 0.904 857 L HN 0.442 nan 8.230 nan 0.000 0.435 858 A N 0.076 122.899 122.820 0.005 0.000 1.898 858 A HA -0.048 4.234 4.320 -0.063 0.000 0.216 858 A C 2.321 179.910 177.584 0.009 0.000 1.181 858 A CA 1.426 53.467 52.037 0.006 0.000 0.620 858 A CB -0.563 18.442 19.000 0.008 0.000 0.819 858 A HN 0.355 nan 8.150 nan 0.000 0.442 859 A N -0.897 121.932 122.820 0.014 0.000 2.252 859 A HA 0.424 4.707 4.320 -0.063 0.000 0.207 859 A C 1.430 179.031 177.584 0.029 0.000 1.194 859 A CA 0.874 52.922 52.037 0.019 0.000 0.809 859 A CB -1.367 17.645 19.000 0.021 0.000 0.814 859 A HN 1.943 nan 8.150 nan 0.000 0.482 860 G N -0.331 108.483 108.800 0.023 0.000 2.387 860 G HA2 -0.166 3.757 3.960 -0.063 0.000 0.270 860 G HA3 -0.166 3.757 3.960 -0.063 0.000 0.270 860 G C -0.011 174.940 174.900 0.084 0.000 0.957 860 G CA 0.837 45.945 45.100 0.014 0.000 1.352 860 G HN 1.389 nan 8.290 nan 0.000 0.457 861 H N 0.000 119.060 119.070 -0.017 0.000 2.539 861 H HA 0.000 4.518 4.556 -0.063 0.000 0.296 861 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 861 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496