REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cdb_1_B DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.602 176.600 0.003 0.000 1.382 441 E CA 0.000 56.402 56.400 0.003 0.000 0.976 441 E CB 0.000 29.702 29.700 0.003 0.000 0.812 442 P HA 0.114 nan 4.420 nan 0.000 0.265 442 P C -0.355 176.944 177.300 -0.002 0.000 1.222 442 P CA 0.583 63.683 63.100 0.000 0.000 0.767 442 P CB 0.361 32.060 31.700 -0.001 0.000 0.801 443 R N 4.327 124.825 120.500 -0.004 0.000 2.543 443 R HA 0.426 4.769 4.340 0.005 0.000 0.268 443 R C -2.022 174.269 176.300 -0.016 0.000 1.067 443 R CA -1.736 54.359 56.100 -0.008 0.000 1.142 443 R CB -0.276 30.020 30.300 -0.008 0.000 1.110 443 R HN 0.324 nan 8.270 nan 0.000 0.549 444 P HA 0.001 nan 4.420 nan 0.000 0.270 444 P C -0.120 177.150 177.300 -0.050 0.000 1.227 444 P CA -0.155 62.930 63.100 -0.025 0.000 0.788 444 P CB 0.533 32.219 31.700 -0.022 0.000 0.926 445 N N 0.728 119.388 118.700 -0.066 0.000 2.104 445 N HA -0.159 4.584 4.740 0.005 0.000 0.190 445 N C 1.410 176.797 175.510 -0.206 0.000 1.024 445 N CA 1.442 54.401 53.050 -0.151 0.000 0.853 445 N CB -0.386 37.996 38.487 -0.175 0.000 1.008 445 N HN 0.566 nan 8.380 nan 0.000 0.424 446 E N 0.528 120.643 120.200 -0.142 0.000 2.150 446 E HA -0.141 4.212 4.350 0.005 0.000 0.193 446 E C 1.670 178.217 176.600 -0.089 0.000 0.985 446 E CA 0.598 56.926 56.400 -0.119 0.000 0.814 446 E CB 0.035 29.697 29.700 -0.064 0.000 0.752 446 E HN 0.460 nan 8.360 nan 0.000 0.466 447 E N -0.101 120.058 120.200 -0.068 0.000 2.107 447 E HA -0.140 4.213 4.350 0.005 0.000 0.191 447 E C 1.887 178.455 176.600 -0.053 0.000 0.982 447 E CA 0.718 57.087 56.400 -0.051 0.000 0.809 447 E CB 0.086 29.766 29.700 -0.034 0.000 0.756 447 E HN 0.245 nan 8.360 nan 0.000 0.459 448 C N 0.413 119.675 119.300 -0.064 0.000 2.435 448 C HA -0.025 4.438 4.460 0.005 0.000 0.279 448 C C 2.474 177.425 174.990 -0.065 0.000 1.321 448 C CA 0.326 59.312 59.018 -0.054 0.000 1.752 448 C CB -0.763 26.944 27.740 -0.056 0.000 1.959 448 C HN 0.451 nan 8.230 nan 0.000 0.500 449 L N 0.908 122.072 121.223 -0.100 0.000 2.179 449 L HA -0.138 4.205 4.340 0.005 0.000 0.208 449 L C 2.824 179.656 176.870 -0.063 0.000 1.096 449 L CA 1.383 56.167 54.840 -0.094 0.000 0.779 449 L CB -0.521 41.453 42.059 -0.142 0.000 0.922 449 L HN 0.458 nan 8.230 nan 0.000 0.443 450 Q N 0.303 120.067 119.800 -0.061 0.000 2.167 450 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 450 Q C 1.909 177.876 176.000 -0.055 0.000 0.970 450 Q CA 1.693 57.465 55.803 -0.052 0.000 0.855 450 Q CB -0.377 28.332 28.738 -0.049 0.000 0.911 450 Q HN 0.456 nan 8.270 nan 0.000 0.438 451 I N 0.184 120.723 120.570 -0.052 0.000 2.353 451 I HA -0.176 3.997 4.170 0.005 0.000 0.248 451 I C 2.279 178.373 176.117 -0.039 0.000 1.119 451 I CA 0.678 61.945 61.300 -0.055 0.000 1.417 451 I CB -0.172 37.813 38.000 -0.025 0.000 1.078 451 I HN 0.274 nan 8.210 nan 0.000 0.421 452 L N 0.440 121.647 121.223 -0.027 0.000 2.046 452 L HA -0.150 4.193 4.340 0.005 0.000 0.208 452 L C 2.373 179.229 176.870 -0.023 0.000 1.077 452 L CA 1.864 56.694 54.840 -0.017 0.000 0.747 452 L CB -0.686 41.360 42.059 -0.022 0.000 0.896 452 L HN 0.329 nan 8.230 nan 0.000 0.432 453 G N -1.020 107.761 108.800 -0.031 0.000 2.712 453 G HA2 -0.180 3.783 3.960 0.005 0.000 0.212 453 G HA3 -0.180 3.783 3.960 0.005 0.000 0.212 453 G C 0.685 175.562 174.900 -0.037 0.000 1.142 453 G CA -0.238 44.844 45.100 -0.029 0.000 0.789 453 G HN 0.250 nan 8.290 nan 0.000 0.535 454 N N 1.223 119.891 118.700 -0.053 0.000 2.438 454 N HA 0.270 5.013 4.740 0.005 0.000 0.267 454 N C 1.404 176.874 175.510 -0.067 0.000 1.222 454 N CA 0.374 53.380 53.050 -0.073 0.000 0.930 454 N CB 1.429 39.847 38.487 -0.114 0.000 1.083 454 N HN 0.029 nan 8.380 nan 0.000 0.476 455 A N 3.817 126.605 122.820 -0.054 0.000 2.015 455 A HA -0.139 4.184 4.320 0.005 0.000 0.219 455 A C 1.370 178.930 177.584 -0.040 0.000 1.163 455 A CA 1.336 53.351 52.037 -0.036 0.000 0.646 455 A CB -0.289 18.695 19.000 -0.026 0.000 0.806 455 A HN 0.864 nan 8.150 nan 0.000 0.448 456 E N -0.967 119.189 120.200 -0.073 0.000 2.394 456 E HA 0.193 4.546 4.350 0.005 0.000 0.191 456 E C 0.718 177.211 176.600 -0.178 0.000 1.044 456 E CA -0.100 56.252 56.400 -0.080 0.000 0.939 456 E CB 0.185 29.841 29.700 -0.073 0.000 1.089 456 E HN 0.531 nan 8.360 nan 0.000 0.456 457 K N 0.029 120.307 120.400 -0.203 0.000 3.248 457 K HA 0.467 4.790 4.320 0.005 0.000 0.255 457 K C 0.700 177.345 176.600 0.075 0.000 1.395 457 K CA 0.024 56.124 56.287 -0.312 0.000 1.139 457 K CB 0.452 32.618 32.500 -0.557 0.000 2.091 457 K HN 0.155 nan 8.250 nan 0.000 0.408 458 G N 0.509 109.332 108.800 0.038 0.000 2.508 458 G HA2 -0.216 3.747 3.960 0.005 0.000 0.220 458 G HA3 -0.216 3.747 3.960 0.005 0.000 0.220 458 G C 0.548 175.512 174.900 0.107 0.000 1.287 458 G CA 0.014 45.154 45.100 0.067 0.000 0.916 458 G HN 0.451 nan 8.290 nan 0.000 0.574 459 A N -0.214 122.650 122.820 0.074 0.000 2.066 459 A HA 0.147 4.471 4.320 0.005 0.000 0.218 459 A C 2.161 179.786 177.584 0.068 0.000 1.157 459 A CA 2.430 54.500 52.037 0.056 0.000 0.670 459 A CB -0.410 18.602 19.000 0.021 0.000 0.804 459 A HN 0.942 nan 8.150 nan 0.000 0.453 460 K N -1.207 119.249 120.400 0.092 0.000 2.152 460 K HA -0.145 4.178 4.320 0.005 0.000 0.206 460 K C 0.554 177.113 176.600 -0.069 0.000 1.048 460 K CA 1.477 57.772 56.287 0.013 0.000 0.933 460 K CB -0.242 32.271 32.500 0.021 0.000 0.721 460 K HN 0.445 nan 8.250 nan 0.000 0.447 461 F N 0.803 120.744 119.950 -0.015 0.000 2.692 461 F HA 0.237 4.767 4.527 0.005 0.000 0.303 461 F C 0.294 176.085 175.800 -0.015 0.000 1.114 461 F CA -0.043 57.949 58.000 -0.014 0.000 1.361 461 F CB 0.280 39.271 39.000 -0.014 0.000 1.063 461 F HN -0.131 nan 8.300 nan 0.000 0.550 462 L N -0.764 120.523 121.223 0.106 0.000 2.322 462 L HA 0.473 4.816 4.340 0.005 0.000 0.269 462 L C 0.526 177.404 176.870 0.014 0.000 1.012 462 L CA -1.059 53.813 54.840 0.053 0.000 0.815 462 L CB 1.734 43.816 42.059 0.038 0.000 1.295 462 L HN -0.066 nan 8.230 nan 0.000 0.438 463 S N -1.337 114.367 115.700 0.007 0.000 2.652 463 S HA 0.185 4.658 4.470 0.005 0.000 0.270 463 S C 0.318 174.916 174.600 -0.004 0.000 1.243 463 S CA -0.686 57.512 58.200 -0.003 0.000 0.999 463 S CB 1.501 64.699 63.200 -0.003 0.000 0.973 463 S HN 0.596 nan 8.310 nan 0.000 0.544 464 D N 1.692 122.088 120.400 -0.006 0.000 2.116 464 D HA -0.097 4.546 4.640 0.005 0.000 0.193 464 D C 2.171 178.466 176.300 -0.008 0.000 0.998 464 D CA 2.145 56.140 54.000 -0.008 0.000 0.836 464 D CB -0.804 39.991 40.800 -0.008 0.000 0.951 464 D HN 0.736 nan 8.370 nan 0.000 0.449 465 A N 0.503 123.319 122.820 -0.006 0.000 1.972 465 A HA -0.195 4.128 4.320 0.005 0.000 0.219 465 A C 2.035 179.617 177.584 -0.004 0.000 1.169 465 A CA 1.471 53.505 52.037 -0.006 0.000 0.635 465 A CB -0.448 18.549 19.000 -0.004 0.000 0.810 465 A HN 0.229 nan 8.150 nan 0.000 0.446 466 E N -0.389 119.809 120.200 -0.003 0.000 2.072 466 E HA -0.099 4.254 4.350 0.005 0.000 0.190 466 E C 1.828 178.424 176.600 -0.005 0.000 0.982 466 E CA 1.066 57.464 56.400 -0.004 0.000 0.803 466 E CB -0.237 29.462 29.700 -0.002 0.000 0.755 466 E HN 0.694 nan 8.360 nan 0.000 0.453 467 I N 0.923 121.490 120.570 -0.005 0.000 2.226 467 I HA -0.275 3.898 4.170 0.005 0.000 0.245 467 I C 2.265 178.378 176.117 -0.006 0.000 1.100 467 I CA 1.071 62.367 61.300 -0.008 0.000 1.374 467 I CB -0.151 37.843 38.000 -0.010 0.000 1.057 467 I HN 0.101 nan 8.210 nan 0.000 0.413 468 I N 0.171 120.736 120.570 -0.008 0.000 2.315 468 I HA -0.311 3.862 4.170 0.005 0.000 0.248 468 I C 2.678 178.797 176.117 0.002 0.000 1.117 468 I CA 1.279 62.575 61.300 -0.007 0.000 1.404 468 I CB -0.367 37.626 38.000 -0.011 0.000 1.071 468 I HN 0.342 nan 8.210 nan 0.000 0.419 469 Q N 0.652 120.455 119.800 0.005 0.000 2.124 469 Q HA -0.230 4.113 4.340 0.005 0.000 0.202 469 Q C 2.201 178.223 176.000 0.037 0.000 0.977 469 Q CA 1.522 57.334 55.803 0.015 0.000 0.850 469 Q CB 0.094 28.837 28.738 0.009 0.000 0.901 469 Q HN 0.341 nan 8.270 nan 0.000 0.429 470 L N -0.269 120.973 121.223 0.032 0.000 2.156 470 L HA -0.095 4.248 4.340 0.005 0.000 0.208 470 L C 2.202 179.118 176.870 0.077 0.000 1.095 470 L CA 0.925 55.804 54.840 0.066 0.000 0.770 470 L CB -0.609 41.462 42.059 0.020 0.000 0.914 470 L HN 0.102 nan 8.230 nan 0.000 0.439 471 V N -0.523 119.409 119.914 0.029 0.000 2.379 471 V HA -0.224 3.899 4.120 0.005 0.000 0.245 471 V C 1.930 178.029 176.094 0.009 0.000 1.044 471 V CA 1.690 63.995 62.300 0.008 0.000 1.036 471 V CB -0.606 31.211 31.823 -0.009 0.000 0.664 471 V HN 0.520 nan 8.190 nan 0.000 0.453 472 N N 0.348 119.056 118.700 0.013 0.000 2.396 472 N HA -0.008 4.735 4.740 0.005 0.000 0.180 472 N C 1.430 176.945 175.510 0.009 0.000 1.028 472 N CA 0.895 53.949 53.050 0.008 0.000 0.893 472 N CB -0.141 38.351 38.487 0.007 0.000 0.967 472 N HN 0.463 nan 8.380 nan 0.000 0.440 473 A N 0.682 123.522 122.820 0.034 0.000 2.337 473 A HA 0.115 4.438 4.320 0.005 0.000 0.227 473 A C 0.106 177.638 177.584 -0.088 0.000 1.259 473 A CA -0.020 52.033 52.037 0.028 0.000 0.870 473 A CB 0.214 19.301 19.000 0.145 0.000 0.927 473 A HN 0.003 nan 8.150 nan 0.000 0.497 474 K N -0.146 120.212 120.400 -0.069 0.000 3.192 474 K HA -0.193 4.130 4.320 0.005 0.000 0.278 474 K C 0.137 176.616 176.600 -0.201 0.000 1.164 474 K CA 1.235 57.450 56.287 -0.121 0.000 0.816 474 K CB -2.587 29.835 32.500 -0.130 0.000 1.256 474 K HN 0.786 nan 8.250 nan 0.000 0.497 475 H N -0.661 118.393 119.070 -0.027 0.000 2.516 475 H HA 0.252 4.811 4.556 0.005 0.000 0.284 475 H C 0.805 176.104 175.328 -0.048 0.000 0.999 475 H CA 0.588 56.617 56.048 -0.030 0.000 1.303 475 H CB 0.666 30.413 29.762 -0.025 0.000 1.452 475 H HN 0.196 nan 8.280 nan 0.000 0.530 476 I N 2.451 123.051 120.570 0.049 0.000 2.418 476 I HA 0.262 4.435 4.170 0.005 0.000 0.287 476 I C -2.405 173.651 176.117 -0.103 0.000 1.008 476 I CA -2.214 59.060 61.300 -0.044 0.000 1.104 476 I CB 2.164 40.136 38.000 -0.047 0.000 1.264 476 I HN -0.210 nan 8.210 nan 0.000 0.438 477 P HA 0.030 nan 4.420 nan 0.000 0.267 477 P C 0.582 177.717 177.300 -0.276 0.000 1.200 477 P CA -0.049 62.893 63.100 -0.263 0.000 0.772 477 P CB 0.892 32.249 31.700 -0.570 0.000 0.855 478 A N 2.870 125.625 122.820 -0.108 0.000 2.019 478 A HA -0.216 4.107 4.320 0.005 0.000 0.219 478 A C 1.837 179.405 177.584 -0.026 0.000 1.164 478 A CA 1.683 53.694 52.037 -0.043 0.000 0.644 478 A CB -1.622 17.392 19.000 0.023 0.000 0.805 478 A HN 0.763 nan 8.150 nan 0.000 0.449 479 Y N -1.279 119.022 120.300 0.002 0.000 2.395 479 Y HA 0.153 4.706 4.550 0.005 0.000 0.293 479 Y C 1.778 177.683 175.900 0.008 0.000 1.123 479 Y CA 1.104 59.207 58.100 0.004 0.000 1.227 479 Y CB -0.355 38.108 38.460 0.005 0.000 1.012 479 Y HN 0.083 nan 8.280 nan 0.000 0.552 480 K N 0.935 121.033 120.400 -0.502 0.000 2.442 480 K HA -0.035 4.288 4.320 0.005 0.000 0.198 480 K C 1.775 178.312 176.600 -0.105 0.000 1.042 480 K CA 0.836 56.954 56.287 -0.282 0.000 0.958 480 K CB -0.241 32.029 32.500 -0.384 0.000 0.766 480 K HN 0.452 nan 8.250 nan 0.000 0.474 481 L N 0.616 121.789 121.223 -0.083 0.000 2.043 481 L HA -0.273 4.070 4.340 0.005 0.000 0.212 481 L C 2.380 179.248 176.870 -0.004 0.000 1.075 481 L CA 1.397 56.214 54.840 -0.038 0.000 0.752 481 L CB -0.408 41.633 42.059 -0.030 0.000 0.891 481 L HN 0.226 nan 8.230 nan 0.000 0.432 482 E N 0.045 120.259 120.200 0.025 0.000 2.070 482 E HA -0.241 4.112 4.350 0.005 0.000 0.197 482 E C 2.064 178.698 176.600 0.057 0.000 1.004 482 E CA 2.354 58.788 56.400 0.056 0.000 0.805 482 E CB -0.011 29.737 29.700 0.080 0.000 0.744 482 E HN 0.580 nan 8.360 nan 0.000 0.451 483 T N -1.880 112.701 114.554 0.044 0.000 2.978 483 T HA -0.016 4.337 4.350 0.005 0.000 0.262 483 T C 1.700 176.408 174.700 0.013 0.000 1.063 483 T CA 0.452 62.574 62.100 0.037 0.000 1.140 483 T CB -0.096 68.798 68.868 0.043 0.000 0.886 483 T HN 0.007 nan 8.240 nan 0.000 0.470 484 L N 0.644 121.867 121.223 -0.000 0.000 2.131 484 L HA 0.416 4.759 4.340 0.005 0.000 0.206 484 L C 1.038 177.904 176.870 -0.006 0.000 1.087 484 L CA 0.740 55.575 54.840 -0.007 0.000 0.767 484 L CB -0.557 41.489 42.059 -0.021 0.000 0.917 484 L HN 0.349 nan 8.230 nan 0.000 0.441 485 I N -0.091 120.473 120.570 -0.010 0.000 2.441 485 I HA 0.006 4.179 4.170 0.005 0.000 0.287 485 I C 1.298 177.392 176.117 -0.038 0.000 1.049 485 I CA -0.328 60.962 61.300 -0.016 0.000 1.381 485 I CB 1.131 39.122 38.000 -0.015 0.000 1.409 485 I HN 0.140 nan 8.210 nan 0.000 0.523 486 E N 2.425 122.600 120.200 -0.041 0.000 2.047 486 E HA -0.054 4.299 4.350 0.005 0.000 0.191 486 E C 0.273 176.792 176.600 -0.136 0.000 0.987 486 E CA 0.988 57.349 56.400 -0.066 0.000 0.799 486 E CB -0.302 29.376 29.700 -0.036 0.000 0.752 486 E HN 0.520 nan 8.360 nan 0.000 0.449 487 T N 0.214 114.706 114.554 -0.103 0.000 2.875 487 T HA 0.206 4.559 4.350 0.005 0.000 0.284 487 T C 0.253 174.897 174.700 -0.094 0.000 0.995 487 T CA -0.402 61.631 62.100 -0.113 0.000 1.060 487 T CB 0.865 69.721 68.868 -0.020 0.000 0.967 487 T HN 0.180 nan 8.240 nan 0.000 0.476 488 H N 1.007 120.108 119.070 0.051 0.000 2.357 488 H HA -0.057 4.502 4.556 0.005 0.000 0.301 488 H C 2.241 177.549 175.328 -0.034 0.000 1.082 488 H CA 1.457 57.518 56.048 0.021 0.000 1.342 488 H CB 0.381 30.200 29.762 0.095 0.000 1.389 488 H HN 0.715 nan 8.280 nan 0.000 0.511 489 E N 1.066 121.386 120.200 0.201 0.000 2.153 489 E HA -0.207 4.146 4.350 0.005 0.000 0.194 489 E C 2.310 178.990 176.600 0.133 0.000 0.988 489 E CA 0.683 57.206 56.400 0.206 0.000 0.811 489 E CB 0.113 29.999 29.700 0.309 0.000 0.746 489 E HN 0.312 nan 8.360 nan 0.000 0.466 490 R N -0.449 120.100 120.500 0.082 0.000 2.090 490 R HA -0.072 4.271 4.340 0.005 0.000 0.228 490 R C 2.346 178.644 176.300 -0.004 0.000 1.110 490 R CA 1.170 57.296 56.100 0.043 0.000 0.973 490 R CB -0.388 29.926 30.300 0.022 0.000 0.869 490 R HN 0.265 nan 8.270 nan 0.000 0.440 491 G N 0.207 108.999 108.800 -0.013 0.000 2.446 491 G HA2 -0.238 3.725 3.960 0.005 0.000 0.217 491 G HA3 -0.238 3.725 3.960 0.005 0.000 0.217 491 G C 1.399 176.248 174.900 -0.084 0.000 1.168 491 G CA 0.988 46.067 45.100 -0.035 0.000 0.771 491 G HN 0.202 nan 8.290 nan 0.000 0.551 492 V N 0.820 120.655 119.914 -0.133 0.000 2.287 492 V HA -0.214 3.909 4.120 0.005 0.000 0.248 492 V C 3.030 178.961 176.094 -0.271 0.000 1.053 492 V CA 2.312 64.483 62.300 -0.216 0.000 1.027 492 V CB -0.665 30.983 31.823 -0.293 0.000 0.646 492 V HN 0.495 nan 8.190 nan 0.000 0.447 493 S N -0.479 115.089 115.700 -0.218 0.000 2.359 493 S HA -0.184 4.289 4.470 0.005 0.000 0.224 493 S C 1.887 176.378 174.600 -0.182 0.000 1.035 493 S CA 2.024 60.068 58.200 -0.260 0.000 1.018 493 S CB -0.343 62.848 63.200 -0.014 0.000 0.876 493 S HN 0.522 nan 8.310 nan 0.000 0.448 494 I N 0.611 121.116 120.570 -0.108 0.000 2.406 494 I HA -0.028 4.145 4.170 0.005 0.000 0.249 494 I C 2.709 178.774 176.117 -0.086 0.000 1.122 494 I CA 0.922 62.176 61.300 -0.077 0.000 1.431 494 I CB -0.270 37.702 38.000 -0.047 0.000 1.087 494 I HN 0.273 nan 8.210 nan 0.000 0.424 495 R N 1.163 121.605 120.500 -0.097 0.000 2.105 495 R HA -0.168 4.175 4.340 0.005 0.000 0.239 495 R C 2.377 178.614 176.300 -0.104 0.000 1.135 495 R CA 1.504 57.553 56.100 -0.086 0.000 0.967 495 R CB -0.077 30.174 30.300 -0.082 0.000 0.861 495 R HN 0.227 nan 8.270 nan 0.000 0.442 496 R N -0.142 120.261 120.500 -0.163 0.000 2.075 496 R HA -0.115 4.228 4.340 0.005 0.000 0.232 496 R C 2.487 178.713 176.300 -0.122 0.000 1.126 496 R CA 1.912 57.907 56.100 -0.174 0.000 0.963 496 R CB -0.182 29.934 30.300 -0.305 0.000 0.858 496 R HN 0.402 nan 8.270 nan 0.000 0.435 497 Q N 0.412 120.144 119.800 -0.112 0.000 2.084 497 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 497 Q C 2.209 178.178 176.000 -0.053 0.000 0.978 497 Q CA 1.268 57.027 55.803 -0.073 0.000 0.844 497 Q CB -0.109 28.593 28.738 -0.060 0.000 0.898 497 Q HN 0.308 nan 8.270 nan 0.000 0.426 498 L N 0.111 121.304 121.223 -0.050 0.000 1.994 498 L HA -0.223 4.120 4.340 0.005 0.000 0.208 498 L C 2.357 179.207 176.870 -0.033 0.000 1.071 498 L CA 0.693 55.511 54.840 -0.035 0.000 0.745 498 L CB -0.555 41.485 42.059 -0.031 0.000 0.892 498 L HN 0.256 nan 8.230 nan 0.000 0.431 499 L N -0.584 120.615 121.223 -0.040 0.000 2.043 499 L HA -0.223 4.120 4.340 0.005 0.000 0.212 499 L C 2.566 179.418 176.870 -0.031 0.000 1.075 499 L CA 1.888 56.707 54.840 -0.034 0.000 0.752 499 L CB -0.661 41.373 42.059 -0.043 0.000 0.891 499 L HN 0.139 nan 8.230 nan 0.000 0.432 500 S N -0.457 115.220 115.700 -0.039 0.000 2.382 500 S HA -0.189 4.284 4.470 0.005 0.000 0.228 500 S C 1.818 176.403 174.600 -0.024 0.000 1.027 500 S CA 1.520 59.699 58.200 -0.034 0.000 0.991 500 S CB -0.280 62.895 63.200 -0.042 0.000 0.823 500 S HN 0.520 nan 8.310 nan 0.000 0.469 501 K N 1.162 121.548 120.400 -0.023 0.000 2.211 501 K HA 0.003 4.326 4.320 0.005 0.000 0.203 501 K C 1.903 178.496 176.600 -0.012 0.000 1.050 501 K CA 0.855 57.132 56.287 -0.016 0.000 0.945 501 K CB -0.056 32.435 32.500 -0.015 0.000 0.732 501 K HN 0.280 nan 8.250 nan 0.000 0.451 502 K N 0.639 121.031 120.400 -0.013 0.000 2.296 502 K HA 0.037 4.360 4.320 0.005 0.000 0.200 502 K C 0.512 177.108 176.600 -0.008 0.000 1.048 502 K CA 0.370 56.652 56.287 -0.009 0.000 0.966 502 K CB -0.019 32.476 32.500 -0.008 0.000 0.754 502 K HN 0.066 nan 8.250 nan 0.000 0.466 503 L N 1.224 122.441 121.223 -0.010 0.000 2.417 503 L HA 0.035 4.378 4.340 0.005 0.000 0.268 503 L C 1.721 178.588 176.870 -0.005 0.000 1.158 503 L CA -0.362 54.473 54.840 -0.007 0.000 0.819 503 L CB 1.246 43.300 42.059 -0.009 0.000 1.112 503 L HN 0.098 nan 8.230 nan 0.000 0.458 504 S N -0.226 115.472 115.700 -0.003 0.000 2.453 504 S HA -0.023 4.450 4.470 0.005 0.000 0.231 504 S C 0.661 175.261 174.600 -0.001 0.000 1.005 504 S CA 0.548 58.748 58.200 -0.001 0.000 0.949 504 S CB 0.026 63.226 63.200 0.000 0.000 0.774 504 S HN 0.618 nan 8.310 nan 0.000 0.510 505 E N 1.677 121.877 120.200 -0.001 0.000 2.186 505 E HA 0.363 4.717 4.350 0.005 0.000 0.255 505 E C -2.355 174.242 176.600 -0.005 0.000 0.881 505 E CA -2.418 53.982 56.400 -0.000 0.000 0.752 505 E CB 1.931 31.634 29.700 0.005 0.000 1.176 505 E HN 0.101 nan 8.360 nan 0.000 0.421 506 P HA -0.105 nan 4.420 nan 0.000 0.222 506 P C 0.981 178.268 177.300 -0.022 0.000 1.147 506 P CA 0.877 63.967 63.100 -0.016 0.000 0.790 506 P CB 0.339 32.030 31.700 -0.015 0.000 0.780 507 S N -1.724 113.964 115.700 -0.020 0.000 2.634 507 S HA 0.048 4.521 4.470 0.005 0.000 0.221 507 S C 1.633 176.216 174.600 -0.029 0.000 0.952 507 S CA 0.252 58.432 58.200 -0.033 0.000 0.930 507 S CB -1.121 62.060 63.200 -0.033 0.000 0.780 507 S HN 0.150 nan 8.310 nan 0.000 0.498 508 S N 2.088 117.781 115.700 -0.011 0.000 2.419 508 S HA 0.083 4.556 4.470 0.005 0.000 0.233 508 S C 1.498 176.101 174.600 0.005 0.000 1.016 508 S CA 0.523 58.728 58.200 0.008 0.000 0.974 508 S CB -0.787 62.419 63.200 0.010 0.000 0.786 508 S HN 0.590 nan 8.310 nan 0.000 0.492 509 L N 0.976 122.186 121.223 -0.021 0.000 2.591 509 L HA 0.144 4.487 4.340 0.005 0.000 0.228 509 L C 2.741 179.584 176.870 -0.044 0.000 1.133 509 L CA 0.256 55.080 54.840 -0.025 0.000 0.880 509 L CB -0.532 41.500 42.059 -0.046 0.000 1.033 509 L HN 0.421 nan 8.230 nan 0.000 0.450 510 Q N 0.492 120.228 119.800 -0.106 0.000 2.152 510 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 510 Q C 1.181 176.992 176.000 -0.316 0.000 0.985 510 Q CA 2.000 57.648 55.803 -0.258 0.000 0.863 510 Q CB 0.017 28.488 28.738 -0.445 0.000 0.904 510 Q HN 0.583 nan 8.270 nan 0.000 0.422 511 Y N -0.751 119.549 120.300 0.000 0.000 2.485 511 Y HA 0.168 4.721 4.550 0.005 0.000 0.260 511 Y C -0.145 175.732 175.900 -0.038 0.000 1.173 511 Y CA -0.834 57.258 58.100 -0.014 0.000 1.252 511 Y CB 0.826 39.279 38.460 -0.013 0.000 1.123 511 Y HN 0.083 nan 8.280 nan 0.000 0.524 512 L N 4.627 125.891 121.223 0.067 0.000 2.283 512 L HA 0.388 4.731 4.340 0.005 0.000 0.287 512 L C -2.458 174.383 176.870 -0.049 0.000 1.073 512 L CA -2.261 52.572 54.840 -0.012 0.000 0.822 512 L CB 0.155 42.207 42.059 -0.012 0.000 1.186 512 L HN -0.163 nan 8.230 nan 0.000 0.436 513 P HA 0.148 nan 4.420 nan 0.000 0.274 513 P C -1.019 176.069 177.300 -0.354 0.000 1.231 513 P CA 0.146 63.047 63.100 -0.332 0.000 0.790 513 P CB 0.747 32.109 31.700 -0.562 0.000 0.951 514 Y N -0.725 119.485 120.300 -0.151 0.000 2.449 514 Y HA 0.397 4.950 4.550 0.005 0.000 0.278 514 Y C 0.651 176.788 175.900 0.396 0.000 1.066 514 Y CA -0.618 57.580 58.100 0.163 0.000 1.166 514 Y CB -0.005 38.548 38.460 0.155 0.000 1.346 514 Y HN -0.001 nan 8.280 nan 0.000 0.562 515 R N 2.931 123.239 120.500 -0.319 0.000 2.539 515 R HA 0.100 4.443 4.340 0.005 0.000 0.275 515 R C -0.508 175.851 176.300 0.097 0.000 1.077 515 R CA 0.566 56.554 56.100 -0.186 0.000 1.097 515 R CB 0.072 30.149 30.300 -0.372 0.000 1.018 515 R HN 0.351 nan 8.270 nan 0.000 0.483 516 D N 0.300 120.769 120.400 0.115 0.000 2.870 516 D HA -0.254 4.389 4.640 0.005 0.000 0.228 516 D C -0.856 175.492 176.300 0.080 0.000 1.147 516 D CA 1.212 55.263 54.000 0.085 0.000 0.757 516 D CB -1.352 39.476 40.800 0.046 0.000 1.091 516 D HN 0.440 nan 8.370 nan 0.000 0.429 517 Y N 1.052 121.295 120.300 -0.097 0.000 2.409 517 Y HA 0.418 4.971 4.550 0.005 0.000 0.339 517 Y C 0.247 175.893 175.900 -0.422 0.000 1.033 517 Y CA -1.455 56.434 58.100 -0.353 0.000 1.094 517 Y CB 1.086 39.221 38.460 -0.543 0.000 1.210 517 Y HN -0.223 nan 8.280 nan 0.000 0.456 518 N N 4.615 122.660 118.700 -1.092 0.000 2.549 518 N HA -0.003 4.740 4.740 0.005 0.000 0.267 518 N C -0.334 174.740 175.510 -0.726 0.000 1.182 518 N CA 0.501 53.128 53.050 -0.706 0.000 1.019 518 N CB -0.521 37.648 38.487 -0.529 0.000 1.380 518 N HN 0.718 nan 8.380 nan 0.000 0.505 519 Y N 0.184 120.361 120.300 -0.205 0.000 2.583 519 Y HA -0.122 4.431 4.550 0.005 0.000 0.293 519 Y C 2.398 178.146 175.900 -0.253 0.000 1.157 519 Y CA 0.475 58.508 58.100 -0.112 0.000 1.315 519 Y CB 0.118 38.595 38.460 0.028 0.000 1.021 519 Y HN 0.540 nan 8.280 nan 0.000 0.536 520 S N 0.113 115.774 115.700 -0.066 0.000 2.382 520 S HA -0.172 4.301 4.470 0.005 0.000 0.228 520 S C 1.531 176.078 174.600 -0.088 0.000 1.027 520 S CA 1.122 59.278 58.200 -0.073 0.000 0.991 520 S CB -0.680 62.543 63.200 0.038 0.000 0.823 520 S HN 0.550 nan 8.310 nan 0.000 0.469 521 L N 0.835 121.999 121.223 -0.098 0.000 2.592 521 L HA 0.247 4.590 4.340 0.005 0.000 0.227 521 L C 1.673 178.520 176.870 -0.038 0.000 1.127 521 L CA -0.050 54.748 54.840 -0.070 0.000 0.884 521 L CB 0.077 42.082 42.059 -0.091 0.000 1.065 521 L HN 0.245 nan 8.230 nan 0.000 0.457 522 V N -1.728 118.175 119.914 -0.019 0.000 2.908 522 V HA 0.099 4.222 4.120 0.005 0.000 0.240 522 V C 0.994 177.110 176.094 0.036 0.000 1.117 522 V CA 0.215 62.550 62.300 0.060 0.000 1.133 522 V CB 0.067 32.012 31.823 0.202 0.000 0.857 522 V HN 0.188 nan 8.190 nan 0.000 0.478 523 M N 1.343 120.923 119.600 -0.035 0.000 2.246 523 M HA 0.457 4.940 4.480 0.005 0.000 0.350 523 M C 1.177 177.461 176.300 -0.028 0.000 1.406 523 M CA 0.978 56.241 55.300 -0.062 0.000 1.089 523 M CB -0.191 32.277 32.600 -0.219 0.000 1.782 523 M HN 0.406 nan 8.290 nan 0.000 0.457 524 G N 2.582 111.387 108.800 0.008 0.000 2.198 524 G HA2 -0.066 3.897 3.960 0.005 0.000 0.260 524 G HA3 -0.066 3.897 3.960 0.005 0.000 0.260 524 G C 0.403 175.312 174.900 0.015 0.000 1.025 524 G CA 0.567 45.678 45.100 0.019 0.000 0.769 524 G HN 1.177 nan 8.290 nan 0.000 0.507 525 A N -3.043 119.786 122.820 0.016 0.000 1.626 525 A HA 0.447 4.770 4.320 0.005 0.000 0.201 525 A C 1.603 179.200 177.584 0.023 0.000 1.920 525 A CA 1.584 53.630 52.037 0.016 0.000 1.499 525 A CB -0.205 18.800 19.000 0.008 0.000 1.498 525 A HN 0.946 nan 8.150 nan 0.000 0.333 526 C N -0.986 118.335 119.300 0.034 0.000 3.449 526 C HA 0.615 5.078 4.460 0.005 0.000 0.404 526 C C 0.446 175.470 174.990 0.057 0.000 1.383 526 C CA 0.054 59.099 59.018 0.044 0.000 1.936 526 C CB -0.353 27.420 27.740 0.054 0.000 2.738 526 C HN 0.711 nan 8.230 nan 0.000 0.663 527 C N 1.186 120.524 119.300 0.063 0.000 3.247 527 C HA 0.574 5.037 4.460 0.005 0.000 0.375 527 C C -1.857 173.170 174.990 0.060 0.000 1.102 527 C CA -0.249 58.811 59.018 0.069 0.000 1.227 527 C CB 0.846 28.645 27.740 0.099 0.000 1.586 527 C HN 0.530 nan 8.230 nan 0.000 0.544 528 E N 1.116 121.345 120.200 0.049 0.000 2.355 528 E HA 0.517 4.870 4.350 0.005 0.000 0.261 528 E C -0.102 176.519 176.600 0.035 0.000 0.943 528 E CA -0.637 55.787 56.400 0.040 0.000 0.806 528 E CB 0.541 30.261 29.700 0.033 0.000 1.286 528 E HN 0.697 nan 8.360 nan 0.000 0.424 529 N N -0.801 117.916 118.700 0.029 0.000 2.707 529 N HA -0.169 4.574 4.740 0.005 0.000 0.253 529 N C -1.009 174.505 175.510 0.007 0.000 0.998 529 N CA -0.083 52.978 53.050 0.018 0.000 0.751 529 N CB -1.034 37.466 38.487 0.021 0.000 0.920 529 N HN 0.058 nan 8.380 nan 0.000 0.539 530 V N 1.623 121.537 119.914 -0.000 0.000 2.470 530 V HA 0.069 4.192 4.120 0.005 0.000 0.276 530 V C 1.502 177.572 176.094 -0.040 0.000 1.040 530 V CA 0.193 62.498 62.300 0.009 0.000 1.008 530 V CB 0.699 32.542 31.823 0.032 0.000 0.990 530 V HN 0.361 nan 8.190 nan 0.000 0.477 531 I N 1.912 122.477 120.570 -0.009 0.000 3.974 531 I HA 0.737 4.910 4.170 0.005 0.000 0.334 531 I C 0.737 176.854 176.117 -0.001 0.000 1.437 531 I CA 0.317 61.584 61.300 -0.054 0.000 1.113 531 I CB 0.197 38.163 38.000 -0.056 0.000 1.063 531 I HN 0.711 nan 8.210 nan 0.000 0.400 532 G N 1.663 110.543 108.800 0.133 0.000 2.288 532 G HA2 0.152 4.115 3.960 0.005 0.000 0.227 532 G HA3 0.152 4.115 3.960 0.005 0.000 0.227 532 G C -1.745 173.295 174.900 0.232 0.000 1.339 532 G CA -0.217 45.020 45.100 0.228 0.000 1.057 532 G HN 0.506 nan 8.290 nan 0.000 0.470 533 Y N -2.489 117.828 120.300 0.027 0.000 2.592 533 Y HA 0.839 5.392 4.550 0.005 0.000 0.334 533 Y C -0.823 175.032 175.900 -0.076 0.000 1.136 533 Y CA -1.788 56.241 58.100 -0.119 0.000 1.042 533 Y CB 1.745 39.937 38.460 -0.447 0.000 1.325 533 Y HN 0.845 nan 8.280 nan 0.000 0.457 534 M N 5.132 124.816 119.600 0.139 0.000 2.047 534 M HA 0.588 5.071 4.480 0.005 0.000 0.342 534 M C -2.958 173.423 176.300 0.135 0.000 1.058 534 M CA -2.983 52.366 55.300 0.082 0.000 0.991 534 M CB 0.717 33.346 32.600 0.048 0.000 1.474 534 M HN 0.505 nan 8.290 nan 0.000 0.419 535 P HA 0.332 nan 4.420 nan 0.000 0.282 535 P C -1.187 176.152 177.300 0.065 0.000 1.262 535 P CA -0.213 62.965 63.100 0.130 0.000 0.773 535 P CB 0.354 32.147 31.700 0.154 0.000 0.879 536 I N 4.829 125.427 120.570 0.047 0.000 2.362 536 I HA 0.291 4.464 4.170 0.005 0.000 0.289 536 I C -2.147 173.985 176.117 0.026 0.000 0.994 536 I CA -3.078 58.241 61.300 0.031 0.000 1.158 536 I CB 0.749 38.765 38.000 0.027 0.000 1.315 536 I HN 0.146 nan 8.210 nan 0.000 0.451 537 P HA 0.075 nan 4.420 nan 0.000 0.262 537 P C -0.443 176.866 177.300 0.015 0.000 1.182 537 P CA 0.068 63.178 63.100 0.017 0.000 0.761 537 P CB 0.562 32.270 31.700 0.013 0.000 0.795 538 V N 3.524 123.447 119.914 0.015 0.000 2.398 538 V HA 0.692 4.815 4.120 0.005 0.000 0.286 538 V C 0.792 176.894 176.094 0.012 0.000 1.026 538 V CA -0.142 62.166 62.300 0.014 0.000 0.868 538 V CB 1.552 33.383 31.823 0.014 0.000 0.982 538 V HN 0.773 nan 8.190 nan 0.000 0.443 539 G N 2.386 111.193 108.800 0.012 0.000 2.600 539 G HA2 0.663 4.626 3.960 0.005 0.000 0.303 539 G HA3 0.663 4.626 3.960 0.005 0.000 0.303 539 G C -1.519 173.389 174.900 0.014 0.000 1.253 539 G CA -0.713 44.394 45.100 0.012 0.000 0.974 539 G HN 0.677 nan 8.290 nan 0.000 0.483 540 V N -0.013 119.910 119.914 0.015 0.000 2.531 540 V HA 0.782 4.905 4.120 0.005 0.000 0.301 540 V C -0.271 175.835 176.094 0.020 0.000 1.034 540 V CA -0.489 61.823 62.300 0.020 0.000 0.865 540 V CB 1.150 32.986 31.823 0.022 0.000 0.995 540 V HN 1.326 nan 8.190 nan 0.000 0.424 541 A N 4.876 127.710 122.820 0.024 0.000 2.287 541 A HA 1.026 5.350 4.320 0.005 0.000 0.317 541 A C 0.212 177.818 177.584 0.037 0.000 1.220 541 A CA 0.259 52.311 52.037 0.025 0.000 0.835 541 A CB 1.101 20.112 19.000 0.018 0.000 1.180 541 A HN 2.052 nan 8.150 nan 0.000 0.500 542 G N 1.816 110.638 108.800 0.036 0.000 2.315 542 G HA2 0.546 4.510 3.960 0.005 0.000 0.294 542 G HA3 0.546 4.510 3.960 0.005 0.000 0.294 542 G C -3.449 171.469 174.900 0.031 0.000 1.300 542 G CA -0.591 44.536 45.100 0.046 0.000 0.843 542 G HN 0.601 nan 8.290 nan 0.000 0.527 543 P HA 0.416 nan 4.420 nan 0.000 0.276 543 P C -0.618 176.718 177.300 0.061 0.000 1.230 543 P CA -0.323 62.801 63.100 0.040 0.000 0.776 543 P CB 1.657 33.363 31.700 0.011 0.000 0.888 544 L N 4.717 126.007 121.223 0.111 0.000 2.261 544 L HA 0.278 4.621 4.340 0.005 0.000 0.289 544 L C -0.623 176.348 176.870 0.168 0.000 1.059 544 L CA -0.303 54.617 54.840 0.134 0.000 0.816 544 L CB -0.030 42.122 42.059 0.155 0.000 1.191 544 L HN 0.358 nan 8.230 nan 0.000 0.431 545 C N 6.360 125.720 119.300 0.101 0.000 2.322 545 C HA 0.550 5.013 4.460 0.005 0.000 0.343 545 C C -0.091 174.966 174.990 0.112 0.000 1.190 545 C CA -0.616 58.450 59.018 0.080 0.000 1.704 545 C CB -0.808 26.955 27.740 0.038 0.000 2.293 545 C HN 0.691 nan 8.230 nan 0.000 0.523 546 L N 4.576 125.907 121.223 0.180 0.000 2.441 546 L HA 0.453 4.796 4.340 0.005 0.000 0.270 546 L C -0.371 176.615 176.870 0.194 0.000 0.973 546 L CA 0.516 55.476 54.840 0.200 0.000 0.842 546 L CB 0.814 43.035 42.059 0.271 0.000 1.239 546 L HN 0.694 nan 8.230 nan 0.000 0.406 547 D N 4.153 124.620 120.400 0.112 0.000 2.699 547 D HA -0.229 4.414 4.640 0.005 0.000 0.239 547 D C 0.179 176.517 176.300 0.063 0.000 1.136 547 D CA 1.246 55.299 54.000 0.087 0.000 0.668 547 D CB -0.540 40.322 40.800 0.104 0.000 1.060 547 D HN 0.970 nan 8.370 nan 0.000 0.429 548 E N -2.227 117.998 120.200 0.040 0.000 2.791 548 E HA -0.287 4.066 4.350 0.005 0.000 0.271 548 E C 0.189 176.773 176.600 -0.027 0.000 1.044 548 E CA 1.215 57.620 56.400 0.008 0.000 0.814 548 E CB -0.721 28.983 29.700 0.007 0.000 1.400 548 E HN 0.547 nan 8.360 nan 0.000 0.423 549 K N 0.055 120.427 120.400 -0.046 0.000 2.378 549 K HA 0.564 4.887 4.320 0.005 0.000 0.244 549 K C -0.396 176.042 176.600 -0.270 0.000 1.039 549 K CA -0.810 55.356 56.287 -0.203 0.000 0.863 549 K CB 1.653 33.962 32.500 -0.318 0.000 1.326 549 K HN -0.039 nan 8.250 nan 0.000 0.460 550 E N 0.861 120.778 120.200 -0.472 0.000 2.248 550 E HA 0.407 4.760 4.350 0.005 0.000 0.267 550 E C -1.407 174.850 176.600 -0.571 0.000 0.877 550 E CA -0.598 55.597 56.400 -0.341 0.000 0.759 550 E CB 1.721 31.321 29.700 -0.167 0.000 1.182 550 E HN 0.261 nan 8.360 nan 0.000 0.418 551 F N 1.260 121.211 119.950 0.002 0.000 2.547 551 F HA 0.238 4.768 4.527 0.005 0.000 0.316 551 F C 0.017 175.818 175.800 0.002 0.000 1.121 551 F CA -1.028 56.973 58.000 0.002 0.000 0.911 551 F CB 1.930 40.932 39.000 0.003 0.000 1.179 551 F HN 0.095 nan 8.300 nan 0.000 0.443 552 Q N 3.462 123.370 119.800 0.180 0.000 2.368 552 Q HA 0.394 4.737 4.340 0.005 0.000 0.256 552 Q C -0.781 175.284 176.000 0.108 0.000 0.980 552 Q CA -0.507 55.361 55.803 0.107 0.000 0.887 552 Q CB 2.138 30.913 28.738 0.061 0.000 1.221 552 Q HN 0.384 nan 8.270 nan 0.000 0.458 553 V N 5.852 125.816 119.914 0.084 0.000 2.364 553 V HA 0.301 4.424 4.120 0.005 0.000 0.272 553 V C -1.977 174.137 176.094 0.035 0.000 1.036 553 V CA -1.673 60.660 62.300 0.054 0.000 0.880 553 V CB 1.245 33.089 31.823 0.035 0.000 0.991 553 V HN 0.555 nan 8.190 nan 0.000 0.460 554 P HA 0.413 nan 4.420 nan 0.000 0.279 554 P C -0.923 176.389 177.300 0.020 0.000 1.239 554 P CA -0.416 62.698 63.100 0.024 0.000 0.789 554 P CB 1.031 32.745 31.700 0.023 0.000 0.933 555 M N 2.175 121.784 119.600 0.015 0.000 2.122 555 M HA 0.400 4.883 4.480 0.005 0.000 0.269 555 M C -0.627 175.679 176.300 0.010 0.000 0.954 555 M CA -0.573 54.733 55.300 0.010 0.000 0.998 555 M CB 2.300 34.900 32.600 -0.001 0.000 1.755 555 M HN 0.296 nan 8.290 nan 0.000 0.459 556 A N 2.552 125.381 122.820 0.016 0.000 2.279 556 A HA 0.734 5.057 4.320 0.005 0.000 0.306 556 A C -0.096 177.495 177.584 0.011 0.000 1.300 556 A CA -0.106 51.941 52.037 0.016 0.000 0.925 556 A CB 0.527 19.541 19.000 0.023 0.000 1.152 556 A HN 0.728 nan 8.150 nan 0.000 0.544 557 T N 0.158 114.717 114.554 0.008 0.000 2.792 557 T HA 0.549 4.902 4.350 0.005 0.000 0.303 557 T C 0.453 175.156 174.700 0.006 0.000 1.310 557 T CA 0.364 62.466 62.100 0.003 0.000 1.007 557 T CB 1.374 70.238 68.868 -0.006 0.000 1.335 557 T HN 0.961 nan 8.240 nan 0.000 0.504 558 T N -0.895 113.661 114.554 0.004 0.000 3.200 558 T HA 0.396 4.749 4.350 0.005 0.000 0.284 558 T C 0.177 174.880 174.700 0.005 0.000 1.009 558 T CA -0.333 61.770 62.100 0.005 0.000 0.907 558 T CB -0.022 68.849 68.868 0.005 0.000 1.120 558 T HN 0.550 nan 8.240 nan 0.000 0.534 559 E N 1.461 121.664 120.200 0.005 0.000 2.115 559 E HA 0.515 4.868 4.350 0.005 0.000 0.282 559 E C 0.478 177.086 176.600 0.012 0.000 0.987 559 E CA -0.795 55.610 56.400 0.009 0.000 0.797 559 E CB 0.660 30.366 29.700 0.011 0.000 1.086 559 E HN 0.487 nan 8.360 nan 0.000 0.397 560 G N 2.563 111.371 108.800 0.013 0.000 2.380 560 G HA2 0.055 4.018 3.960 0.005 0.000 0.242 560 G HA3 0.055 4.018 3.960 0.005 0.000 0.242 560 G C 0.514 175.426 174.900 0.020 0.000 1.298 560 G CA -0.021 45.087 45.100 0.014 0.000 0.878 560 G HN 0.934 nan 8.290 nan 0.000 0.542 561 C N 1.123 120.435 119.300 0.019 0.000 4.933 561 C HA -0.179 4.284 4.460 0.005 0.000 0.249 561 C C 2.241 177.252 174.990 0.034 0.000 1.406 561 C CA 0.485 59.517 59.018 0.023 0.000 1.505 561 C CB -2.144 25.611 27.740 0.024 0.000 1.870 561 C HN 0.859 nan 8.230 nan 0.000 0.651 562 L N 1.249 122.491 121.223 0.032 0.000 2.056 562 L HA 0.020 4.363 4.340 0.005 0.000 0.207 562 L C 2.196 179.078 176.870 0.020 0.000 1.078 562 L CA 2.506 57.367 54.840 0.035 0.000 0.749 562 L CB -0.431 41.634 42.059 0.010 0.000 0.901 562 L HN 0.316 nan 8.230 nan 0.000 0.433 563 V N -0.017 119.904 119.914 0.012 0.000 2.379 563 V HA -0.152 3.971 4.120 0.005 0.000 0.245 563 V C 2.784 178.887 176.094 0.015 0.000 1.044 563 V CA 1.363 63.668 62.300 0.009 0.000 1.036 563 V CB -1.292 30.535 31.823 0.008 0.000 0.664 563 V HN 0.562 nan 8.190 nan 0.000 0.453 564 A N -0.348 122.482 122.820 0.017 0.000 1.902 564 A HA -0.229 4.094 4.320 0.005 0.000 0.217 564 A C 2.571 180.167 177.584 0.021 0.000 1.181 564 A CA 2.217 54.264 52.037 0.016 0.000 0.623 564 A CB -0.794 18.214 19.000 0.012 0.000 0.818 564 A HN 0.481 nan 8.150 nan 0.000 0.443 565 S N -0.862 114.857 115.700 0.032 0.000 2.356 565 S HA -0.154 4.319 4.470 0.005 0.000 0.223 565 S C 2.045 176.674 174.600 0.049 0.000 1.032 565 S CA 2.297 60.524 58.200 0.045 0.000 1.005 565 S CB -0.666 62.580 63.200 0.076 0.000 0.867 565 S HN 0.593 nan 8.310 nan 0.000 0.449 566 T N 1.702 116.283 114.554 0.045 0.000 2.833 566 T HA -0.050 4.303 4.350 0.005 0.000 0.269 566 T C 1.726 176.441 174.700 0.025 0.000 1.054 566 T CA 1.508 63.627 62.100 0.032 0.000 1.135 566 T CB -0.623 68.248 68.868 0.005 0.000 0.869 566 T HN 0.561 nan 8.240 nan 0.000 0.466 567 N N 0.978 119.691 118.700 0.022 0.000 2.270 567 N HA -0.028 4.715 4.740 0.005 0.000 0.181 567 N C 1.897 177.418 175.510 0.018 0.000 1.016 567 N CA 0.812 53.874 53.050 0.020 0.000 0.870 567 N CB -0.100 38.397 38.487 0.017 0.000 0.979 567 N HN 0.257 nan 8.380 nan 0.000 0.431 568 R N -0.592 119.919 120.500 0.018 0.000 2.092 568 R HA -0.014 4.329 4.340 0.005 0.000 0.231 568 R C 2.023 178.332 176.300 0.016 0.000 1.119 568 R CA 1.400 57.508 56.100 0.014 0.000 0.970 568 R CB -0.567 29.739 30.300 0.011 0.000 0.864 568 R HN 0.325 nan 8.270 nan 0.000 0.440 569 G N 0.066 108.879 108.800 0.022 0.000 2.422 569 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 569 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 569 G C 1.512 176.423 174.900 0.019 0.000 1.146 569 G CA 0.880 45.993 45.100 0.021 0.000 0.769 569 G HN 0.402 nan 8.290 nan 0.000 0.547 570 C N -0.100 119.213 119.300 0.022 0.000 2.425 570 C HA 0.040 4.503 4.460 0.005 0.000 0.277 570 C C 2.846 177.849 174.990 0.021 0.000 1.280 570 C CA 0.962 59.995 59.018 0.025 0.000 1.744 570 C CB -0.663 27.095 27.740 0.031 0.000 1.989 570 C HN 0.496 nan 8.230 nan 0.000 0.491 571 R N 1.702 122.213 120.500 0.017 0.000 2.081 571 R HA -0.032 4.311 4.340 0.005 0.000 0.235 571 R C 2.113 178.420 176.300 0.011 0.000 1.131 571 R CA 1.998 58.106 56.100 0.013 0.000 0.960 571 R CB -0.709 29.597 30.300 0.010 0.000 0.856 571 R HN 0.437 nan 8.270 nan 0.000 0.436 572 A N 0.096 122.922 122.820 0.010 0.000 1.969 572 A HA -0.054 4.269 4.320 0.005 0.000 0.218 572 A C 2.226 179.815 177.584 0.008 0.000 1.169 572 A CA 1.453 53.494 52.037 0.007 0.000 0.635 572 A CB -0.487 18.516 19.000 0.005 0.000 0.810 572 A HN 0.370 nan 8.150 nan 0.000 0.445 573 I N -0.596 119.980 120.570 0.010 0.000 2.286 573 I HA -0.126 4.047 4.170 0.005 0.000 0.245 573 I C 2.665 178.792 176.117 0.015 0.000 1.104 573 I CA 0.993 62.299 61.300 0.011 0.000 1.397 573 I CB -0.474 37.535 38.000 0.014 0.000 1.072 573 I HN 0.381 nan 8.210 nan 0.000 0.417 574 G N 0.980 109.790 108.800 0.017 0.000 2.404 574 G HA2 -0.151 3.812 3.960 0.005 0.000 0.215 574 G HA3 -0.151 3.812 3.960 0.005 0.000 0.215 574 G C 1.663 176.570 174.900 0.011 0.000 1.174 574 G CA 0.367 45.477 45.100 0.016 0.000 0.780 574 G HN 0.254 nan 8.290 nan 0.000 0.537 575 L N 0.838 122.067 121.223 0.010 0.000 2.376 575 L HA 0.104 4.447 4.340 0.005 0.000 0.219 575 L C 2.738 179.614 176.870 0.010 0.000 1.133 575 L CA 0.564 55.409 54.840 0.008 0.000 0.816 575 L CB -0.153 41.910 42.059 0.007 0.000 0.933 575 L HN 0.327 nan 8.230 nan 0.000 0.449 576 G N -1.175 107.632 108.800 0.011 0.000 3.088 576 G HA2 0.272 4.235 3.960 0.005 0.000 0.212 576 G HA3 0.272 4.235 3.960 0.005 0.000 0.212 576 G C 1.216 176.125 174.900 0.017 0.000 1.173 576 G CA 0.509 45.617 45.100 0.013 0.000 0.779 576 G HN 0.474 nan 8.290 nan 0.000 0.540 577 G N -1.719 107.090 108.800 0.016 0.000 2.176 577 G HA2 0.321 4.285 3.960 0.005 0.000 0.232 577 G HA3 0.321 4.285 3.960 0.005 0.000 0.232 577 G C 0.844 175.756 174.900 0.020 0.000 0.986 577 G CA 0.473 45.583 45.100 0.017 0.000 0.643 577 G HN 2.120 nan 8.290 nan 0.000 0.522 578 G N -1.209 107.604 108.800 0.021 0.000 2.663 578 G HA2 0.514 4.477 3.960 0.005 0.000 0.686 578 G HA3 0.514 4.477 3.960 0.005 0.000 0.686 578 G C -0.066 174.850 174.900 0.027 0.000 1.288 578 G CA 0.793 45.909 45.100 0.027 0.000 0.836 578 G HN 2.219 nan 8.290 nan 0.000 0.584 579 A N -0.083 122.757 122.820 0.034 0.000 2.340 579 A HA 0.949 5.272 4.320 0.005 0.000 0.331 579 A C 0.314 177.921 177.584 0.037 0.000 1.140 579 A CA 0.399 52.451 52.037 0.026 0.000 0.801 579 A CB 1.574 20.585 19.000 0.019 0.000 1.234 579 A HN 1.941 nan 8.150 nan 0.000 0.469 580 S N 0.802 116.521 115.700 0.031 0.000 2.502 580 S HA 0.712 5.185 4.470 0.005 0.000 0.304 580 S C -0.158 174.458 174.600 0.027 0.000 1.097 580 S CA -0.442 57.780 58.200 0.037 0.000 1.045 580 S CB 1.430 64.655 63.200 0.042 0.000 1.019 580 S HN 1.248 nan 8.310 nan 0.000 0.481 581 S N 2.855 118.570 115.700 0.026 0.000 2.599 581 S HA 0.827 5.300 4.470 0.005 0.000 0.294 581 S C -1.178 173.430 174.600 0.013 0.000 1.094 581 S CA -1.075 57.132 58.200 0.013 0.000 0.931 581 S CB 1.509 64.709 63.200 0.001 0.000 1.093 581 S HN 0.530 nan 8.310 nan 0.000 0.488 582 R N 0.838 121.341 120.500 0.005 0.000 2.604 582 R HA 0.480 4.823 4.340 0.005 0.000 0.281 582 R C -1.573 174.722 176.300 -0.007 0.000 1.020 582 R CA -0.698 55.403 56.100 0.002 0.000 0.899 582 R CB 1.916 32.218 30.300 0.003 0.000 1.205 582 R HN 0.623 nan 8.270 nan 0.000 0.450 583 V N 5.193 125.103 119.914 -0.008 0.000 2.408 583 V HA 0.152 4.275 4.120 0.005 0.000 0.267 583 V C 1.556 177.640 176.094 -0.016 0.000 1.047 583 V CA 0.009 62.301 62.300 -0.013 0.000 0.937 583 V CB 0.860 32.676 31.823 -0.010 0.000 0.999 583 V HN 0.626 nan 8.190 nan 0.000 0.472 584 L N 3.973 125.182 121.223 -0.025 0.000 2.354 584 L HA 0.509 4.852 4.340 0.005 0.000 0.212 584 L C 0.956 177.806 176.870 -0.033 0.000 1.091 584 L CA 0.832 55.653 54.840 -0.032 0.000 0.828 584 L CB -0.073 41.958 42.059 -0.047 0.000 0.973 584 L HN 0.732 nan 8.230 nan 0.000 0.461 585 A N -0.962 121.839 122.820 -0.031 0.000 2.602 585 A HA 0.661 4.984 4.320 0.005 0.000 0.290 585 A C -1.884 175.690 177.584 -0.016 0.000 1.114 585 A CA -0.356 51.665 52.037 -0.027 0.000 0.683 585 A CB 1.872 20.848 19.000 -0.040 0.000 1.281 585 A HN -0.042 nan 8.150 nan 0.000 0.416 586 D N -0.892 119.504 120.400 -0.007 0.000 2.738 586 D HA 0.527 5.170 4.640 0.005 0.000 0.218 586 D C -0.670 175.640 176.300 0.016 0.000 1.345 586 D CA 0.957 54.958 54.000 0.003 0.000 0.943 586 D CB 1.409 42.211 40.800 0.003 0.000 1.514 586 D HN 1.550 nan 8.370 nan 0.000 0.585 587 G N 2.569 111.382 108.800 0.022 0.000 1.824 587 G HA2 0.359 4.322 3.960 0.005 0.000 0.294 587 G HA3 0.359 4.322 3.960 0.005 0.000 0.294 587 G C -0.677 174.254 174.900 0.052 0.000 1.796 587 G CA -0.906 44.220 45.100 0.043 0.000 0.919 587 G HN 0.365 nan 8.290 nan 0.000 0.595 588 M N 2.517 122.159 119.600 0.070 0.000 2.250 588 M HA 0.640 5.123 4.480 0.005 0.000 0.325 588 M C 0.871 177.239 176.300 0.113 0.000 1.084 588 M CA 0.123 55.472 55.300 0.081 0.000 1.161 588 M CB 0.608 33.258 32.600 0.083 0.000 1.481 588 M HN 0.864 nan 8.290 nan 0.000 0.449 589 T N 2.044 116.666 114.554 0.112 0.000 2.916 589 T HA 0.854 5.207 4.350 0.005 0.000 0.292 589 T C -0.907 173.896 174.700 0.173 0.000 1.064 589 T CA -1.069 61.119 62.100 0.146 0.000 1.011 589 T CB 1.678 70.606 68.868 0.100 0.000 1.152 589 T HN 0.799 nan 8.240 nan 0.000 0.510 590 R N -0.406 120.239 120.500 0.242 0.000 2.621 590 R HA 0.666 5.009 4.340 0.005 0.000 0.284 590 R C -0.440 176.064 176.300 0.340 0.000 0.998 590 R CA -0.366 55.883 56.100 0.249 0.000 0.895 590 R CB 1.915 32.350 30.300 0.226 0.000 1.195 590 R HN 1.101 nan 8.270 nan 0.000 0.450 591 G N 4.873 113.859 108.800 0.312 0.000 4.519 591 G HA2 0.313 4.276 3.960 0.005 0.000 0.336 591 G HA3 0.313 4.276 3.960 0.005 0.000 0.336 591 G C -2.567 172.560 174.900 0.377 0.000 1.491 591 G CA -1.180 44.160 45.100 0.401 0.000 1.008 591 G HN 0.438 nan 8.290 nan 0.000 0.515 592 P HA 0.156 nan 4.420 nan 0.000 0.269 592 P C -0.135 177.258 177.300 0.154 0.000 1.215 592 P CA -0.129 63.109 63.100 0.231 0.000 0.780 592 P CB 2.338 34.169 31.700 0.220 0.000 0.898 593 V N 3.769 123.702 119.914 0.032 0.000 2.417 593 V HA 0.424 4.547 4.120 0.005 0.000 0.291 593 V C -0.107 175.889 176.094 -0.165 0.000 1.024 593 V CA -0.672 61.484 62.300 -0.239 0.000 0.861 593 V CB 1.368 32.974 31.823 -0.362 0.000 0.985 593 V HN 0.452 nan 8.190 nan 0.000 0.436 594 V N 5.583 125.373 119.914 -0.207 0.000 3.019 594 V HA 0.805 4.928 4.120 0.005 0.000 0.317 594 V C -0.640 175.353 176.094 -0.169 0.000 1.094 594 V CA -0.990 61.236 62.300 -0.123 0.000 1.000 594 V CB 2.250 34.039 31.823 -0.056 0.000 1.060 594 V HN 0.865 nan 8.190 nan 0.000 0.443 595 R N 2.885 123.321 120.500 -0.107 0.000 2.513 595 R HA 0.625 4.968 4.340 0.005 0.000 0.301 595 R C -1.500 174.750 176.300 -0.082 0.000 0.968 595 R CA -0.699 55.341 56.100 -0.101 0.000 0.872 595 R CB 1.958 32.217 30.300 -0.069 0.000 1.177 595 R HN 0.614 nan 8.270 nan 0.000 0.444 596 L N 3.339 124.506 121.223 -0.095 0.000 2.358 596 L HA 0.409 4.752 4.340 0.005 0.000 0.268 596 L C -1.331 175.504 176.870 -0.058 0.000 1.032 596 L CA -2.287 52.501 54.840 -0.087 0.000 0.805 596 L CB 1.310 43.297 42.059 -0.120 0.000 1.253 596 L HN 0.215 nan 8.230 nan 0.000 0.452 597 P HA -0.051 nan 4.420 nan 0.000 0.216 597 P C -0.163 177.121 177.300 -0.027 0.000 1.150 597 P CA 1.466 64.549 63.100 -0.028 0.000 0.837 597 P CB 0.350 32.039 31.700 -0.020 0.000 0.786 598 R N -2.619 117.861 120.500 -0.033 0.000 2.837 598 R HA 0.603 4.946 4.340 0.005 0.000 0.271 598 R C 0.955 177.231 176.300 -0.040 0.000 0.993 598 R CA -0.445 55.638 56.100 -0.029 0.000 0.931 598 R CB 1.143 31.432 30.300 -0.019 0.000 1.206 598 R HN -0.207 nan 8.270 nan 0.000 0.474 599 A N 0.508 123.308 122.820 -0.033 0.000 1.940 599 A HA -0.174 4.149 4.320 0.005 0.000 0.219 599 A C 1.732 179.293 177.584 -0.038 0.000 1.176 599 A CA 1.628 53.643 52.037 -0.037 0.000 0.631 599 A CB -0.766 18.220 19.000 -0.024 0.000 0.814 599 A HN 0.810 nan 8.150 nan 0.000 0.446 600 C N -0.295 118.989 119.300 -0.027 0.000 2.425 600 C HA -0.096 4.367 4.460 0.005 0.000 0.277 600 C C 2.294 177.265 174.990 -0.031 0.000 1.280 600 C CA 0.998 60.004 59.018 -0.021 0.000 1.744 600 C CB -1.105 26.630 27.740 -0.008 0.000 1.989 600 C HN 0.608 nan 8.230 nan 0.000 0.491 601 D N 1.113 121.486 120.400 -0.044 0.000 2.149 601 D HA -0.087 4.556 4.640 0.005 0.000 0.201 601 D C 2.317 178.529 176.300 -0.147 0.000 0.972 601 D CA 1.831 55.788 54.000 -0.072 0.000 0.835 601 D CB -0.547 40.215 40.800 -0.063 0.000 0.966 601 D HN 0.628 nan 8.370 nan 0.000 0.476 602 S N 1.036 116.657 115.700 -0.132 0.000 2.402 602 S HA -0.046 4.427 4.470 0.005 0.000 0.229 602 S C 2.199 176.718 174.600 -0.135 0.000 1.021 602 S CA 1.050 59.154 58.200 -0.159 0.000 0.974 602 S CB -0.248 62.877 63.200 -0.126 0.000 0.800 602 S HN 0.225 nan 8.310 nan 0.000 0.484 603 A N 1.588 124.356 122.820 -0.086 0.000 1.972 603 A HA -0.064 4.259 4.320 0.005 0.000 0.219 603 A C 2.200 179.759 177.584 -0.042 0.000 1.169 603 A CA 1.458 53.463 52.037 -0.054 0.000 0.635 603 A CB -0.706 18.277 19.000 -0.029 0.000 0.810 603 A HN 0.660 nan 8.150 nan 0.000 0.446 604 E N -0.222 119.946 120.200 -0.055 0.000 2.072 604 E HA -0.112 4.241 4.350 0.005 0.000 0.191 604 E C 1.858 178.425 176.600 -0.055 0.000 0.985 604 E CA 1.347 57.745 56.400 -0.004 0.000 0.801 604 E CB -0.040 29.677 29.700 0.028 0.000 0.750 604 E HN 0.355 nan 8.360 nan 0.000 0.452 605 V N 1.613 121.323 119.914 -0.341 0.000 2.515 605 V HA -0.201 3.922 4.120 0.005 0.000 0.250 605 V C 2.456 178.492 176.094 -0.098 0.000 1.058 605 V CA 1.550 63.526 62.300 -0.540 0.000 1.064 605 V CB -0.417 30.924 31.823 -0.803 0.000 0.675 605 V HN 0.217 nan 8.190 nan 0.000 0.461 606 K N 0.522 120.877 120.400 -0.074 0.000 2.025 606 K HA -0.134 4.189 4.320 0.005 0.000 0.207 606 K C 2.178 178.802 176.600 0.040 0.000 1.049 606 K CA 1.587 57.861 56.287 -0.021 0.000 0.933 606 K CB -0.246 32.224 32.500 -0.050 0.000 0.714 606 K HN 0.422 nan 8.250 nan 0.000 0.438 607 A N 0.089 122.945 122.820 0.060 0.000 1.969 607 A HA -0.163 4.160 4.320 0.005 0.000 0.218 607 A C 1.856 179.522 177.584 0.137 0.000 1.169 607 A CA 1.025 53.107 52.037 0.075 0.000 0.635 607 A CB -0.842 18.200 19.000 0.070 0.000 0.810 607 A HN 0.682 nan 8.150 nan 0.000 0.445 608 W N 0.430 121.747 121.300 0.030 0.000 2.381 608 W HA -0.082 4.580 4.660 0.005 0.000 0.301 608 W C 1.558 178.113 176.519 0.059 0.000 1.205 608 W CA 1.627 59.024 57.345 0.088 0.000 1.285 608 W CB -0.117 29.490 29.460 0.246 0.000 1.133 608 W HN 0.232 nan 8.180 nan 0.000 0.521 609 L N 0.300 121.730 121.223 0.346 0.000 2.291 609 L HA -0.108 4.235 4.340 0.005 0.000 0.214 609 L C 1.961 178.842 176.870 0.018 0.000 1.120 609 L CA 1.224 56.189 54.840 0.208 0.000 0.799 609 L CB -0.513 41.677 42.059 0.219 0.000 0.925 609 L HN 0.010 nan 8.230 nan 0.000 0.446 610 E N -0.771 119.414 120.200 -0.024 0.000 2.385 610 E HA -0.030 4.323 4.350 0.005 0.000 0.194 610 E C 0.765 177.302 176.600 -0.105 0.000 1.013 610 E CA 0.246 56.595 56.400 -0.085 0.000 0.866 610 E CB 0.276 29.939 29.700 -0.061 0.000 0.832 610 E HN 0.434 nan 8.360 nan 0.000 0.500 611 T N -0.912 113.565 114.554 -0.130 0.000 2.918 611 T HA 0.024 4.377 4.350 0.005 0.000 0.302 611 T C 1.425 176.043 174.700 -0.137 0.000 1.045 611 T CA -0.001 62.009 62.100 -0.150 0.000 1.114 611 T CB 1.640 70.378 68.868 -0.216 0.000 0.965 611 T HN 0.015 nan 8.240 nan 0.000 0.540 612 S N 1.046 116.694 115.700 -0.086 0.000 2.423 612 S HA -0.153 4.320 4.470 0.005 0.000 0.231 612 S C 1.692 176.262 174.600 -0.050 0.000 1.014 612 S CA 0.718 58.909 58.200 -0.015 0.000 0.965 612 S CB -0.464 62.732 63.200 -0.007 0.000 0.785 612 S HN 0.883 nan 8.310 nan 0.000 0.495 613 E N 1.582 121.692 120.200 -0.150 0.000 2.122 613 E HA 0.059 4.412 4.350 0.005 0.000 0.190 613 E C 2.182 178.557 176.600 -0.375 0.000 0.977 613 E CA 1.034 57.317 56.400 -0.194 0.000 0.820 613 E CB -1.190 28.415 29.700 -0.158 0.000 0.770 613 E HN 0.566 nan 8.360 nan 0.000 0.462 614 G N 1.028 109.425 108.800 -0.671 0.000 2.402 614 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 614 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 614 G C 1.357 175.845 174.900 -0.687 0.000 1.162 614 G CA 0.678 44.952 45.100 -1.376 0.000 0.777 614 G HN 0.280 nan 8.290 nan 0.000 0.539 615 F N 2.627 122.314 119.950 -0.438 0.000 2.134 615 F HA 0.068 4.598 4.527 0.006 0.000 0.299 615 F C 2.696 178.431 175.800 -0.108 0.000 1.097 615 F CA 1.126 59.011 58.000 -0.191 0.000 1.264 615 F CB -0.377 38.536 39.000 -0.144 0.000 1.001 615 F HN 0.219 nan 8.300 nan 0.000 0.479 616 A N -0.359 122.306 122.820 -0.259 0.000 1.972 616 A HA -0.097 4.226 4.320 0.005 0.000 0.219 616 A C 2.324 179.787 177.584 -0.201 0.000 1.169 616 A CA 1.780 53.652 52.037 -0.274 0.000 0.635 616 A CB -1.311 17.616 19.000 -0.120 0.000 0.810 616 A HN 0.281 nan 8.150 nan 0.000 0.446 617 V N 0.330 120.157 119.914 -0.145 0.000 2.453 617 V HA -0.170 3.953 4.120 0.005 0.000 0.247 617 V C 2.316 178.443 176.094 0.056 0.000 1.048 617 V CA 1.412 63.705 62.300 -0.011 0.000 1.049 617 V CB -0.457 31.386 31.823 0.034 0.000 0.672 617 V HN 0.508 nan 8.190 nan 0.000 0.457 618 I N 0.175 120.770 120.570 0.041 0.000 2.439 618 I HA -0.150 4.023 4.170 0.005 0.000 0.251 618 I C 2.346 178.499 176.117 0.061 0.000 1.139 618 I CA 1.485 62.874 61.300 0.149 0.000 1.438 618 I CB -1.047 37.110 38.000 0.261 0.000 1.085 618 I HN 0.355 nan 8.210 nan 0.000 0.427 619 K N 1.238 121.510 120.400 -0.212 0.000 2.097 619 K HA -0.205 4.119 4.320 0.005 0.000 0.205 619 K C 2.086 178.674 176.600 -0.021 0.000 1.050 619 K CA 1.324 57.469 56.287 -0.236 0.000 0.938 619 K CB 0.032 32.156 32.500 -0.626 0.000 0.718 619 K HN 0.239 nan 8.250 nan 0.000 0.442 620 E N -0.097 120.086 120.200 -0.028 0.000 2.106 620 E HA -0.184 4.169 4.350 0.005 0.000 0.192 620 E C 1.750 178.392 176.600 0.069 0.000 0.984 620 E CA 0.975 57.390 56.400 0.024 0.000 0.806 620 E CB -0.102 29.607 29.700 0.015 0.000 0.750 620 E HN 0.430 nan 8.360 nan 0.000 0.458 621 A N 0.628 123.508 122.820 0.100 0.000 1.877 621 A HA -0.182 4.141 4.320 0.005 0.000 0.216 621 A C 2.005 179.658 177.584 0.115 0.000 1.186 621 A CA 1.317 53.419 52.037 0.110 0.000 0.620 621 A CB -0.915 18.172 19.000 0.145 0.000 0.822 621 A HN 0.500 nan 8.150 nan 0.000 0.443 622 F N 1.033 121.000 119.950 0.028 0.000 2.102 622 F HA -0.173 4.357 4.527 0.005 0.000 0.298 622 F C 1.639 177.450 175.800 0.019 0.000 1.105 622 F CA 2.122 60.137 58.000 0.025 0.000 1.239 622 F CB -0.074 38.975 39.000 0.082 0.000 0.991 622 F HN 0.231 nan 8.300 nan 0.000 0.474 623 D N -0.468 120.092 120.400 0.266 0.000 2.269 623 D HA -0.124 4.519 4.640 0.005 0.000 0.208 623 D C 2.443 178.762 176.300 0.033 0.000 0.963 623 D CA 1.291 55.391 54.000 0.166 0.000 0.864 623 D CB -0.498 40.389 40.800 0.145 0.000 0.936 623 D HN 0.371 nan 8.370 nan 0.000 0.505 624 S N -0.278 115.428 115.700 0.010 0.000 2.474 624 S HA -0.130 4.343 4.470 0.005 0.000 0.235 624 S C 1.903 176.468 174.600 -0.058 0.000 0.997 624 S CA 1.423 59.611 58.200 -0.020 0.000 0.949 624 S CB -0.685 62.511 63.200 -0.007 0.000 0.766 624 S HN 0.330 nan 8.310 nan 0.000 0.517 625 T N -1.900 112.592 114.554 -0.103 0.000 3.067 625 T HA 0.282 4.635 4.350 0.005 0.000 0.261 625 T C 0.676 175.307 174.700 -0.114 0.000 1.110 625 T CA 0.460 62.481 62.100 -0.131 0.000 1.113 625 T CB -0.162 68.573 68.868 -0.221 0.000 0.917 625 T HN 0.400 nan 8.240 nan 0.000 0.499 626 S N 0.149 115.788 115.700 -0.102 0.000 2.567 626 S HA 0.369 4.842 4.470 0.005 0.000 0.270 626 S C 0.631 175.150 174.600 -0.134 0.000 1.152 626 S CA -0.908 57.234 58.200 -0.098 0.000 0.835 626 S CB 1.453 64.634 63.200 -0.032 0.000 1.115 626 S HN 0.406 nan 8.310 nan 0.000 0.459 627 R N 1.246 121.567 120.500 -0.299 0.000 2.235 627 R HA 0.060 4.403 4.340 0.005 0.000 0.213 627 R C 0.730 176.804 176.300 -0.376 0.000 1.059 627 R CA 1.410 57.274 56.100 -0.393 0.000 0.997 627 R CB -0.575 29.403 30.300 -0.536 0.000 0.884 627 R HN 0.605 nan 8.270 nan 0.000 0.462 628 F N 1.700 121.668 119.950 0.030 0.000 2.698 628 F HA 0.337 4.867 4.527 0.005 0.000 0.295 628 F C 1.304 177.156 175.800 0.087 0.000 1.124 628 F CA -0.292 57.737 58.000 0.049 0.000 1.426 628 F CB 0.141 39.166 39.000 0.042 0.000 1.120 628 F HN -0.014 nan 8.300 nan 0.000 0.583 629 A N 1.781 124.737 122.820 0.226 0.000 2.505 629 A HA 0.300 4.623 4.320 0.005 0.000 0.271 629 A C 0.295 178.053 177.584 0.290 0.000 1.112 629 A CA 0.109 52.321 52.037 0.291 0.000 0.781 629 A CB -0.301 18.799 19.000 0.166 0.000 1.059 629 A HN 0.306 nan 8.150 nan 0.000 0.508 630 R N 3.300 123.976 120.500 0.293 0.000 2.607 630 R HA 0.377 4.720 4.340 0.005 0.000 0.278 630 R C -1.456 174.926 176.300 0.136 0.000 1.637 630 R CA -0.570 55.643 56.100 0.188 0.000 1.325 630 R CB 0.019 30.407 30.300 0.146 0.000 1.211 630 R HN 0.572 nan 8.270 nan 0.000 0.565 631 L N 3.401 124.668 121.223 0.072 0.000 2.477 631 L HA 0.254 4.597 4.340 0.005 0.000 0.272 631 L C -0.073 176.855 176.870 0.097 0.000 1.157 631 L CA 0.831 55.612 54.840 -0.098 0.000 0.889 631 L CB 0.589 42.477 42.059 -0.284 0.000 1.158 631 L HN 0.696 nan 8.230 nan 0.000 0.473 632 Q N 3.234 123.082 119.800 0.080 0.000 2.316 632 Q HA 0.264 4.607 4.340 0.005 0.000 0.215 632 Q C -0.232 175.829 176.000 0.102 0.000 1.020 632 Q CA -0.823 55.041 55.803 0.103 0.000 0.970 632 Q CB 0.624 29.380 28.738 0.030 0.000 1.187 632 Q HN 0.442 nan 8.270 nan 0.000 0.546 633 K N 0.854 121.211 120.400 -0.072 0.000 2.530 633 K HA -0.059 4.264 4.320 0.005 0.000 0.280 633 K C -0.721 175.739 176.600 -0.232 0.000 1.004 633 K CA -0.083 55.997 56.287 -0.345 0.000 1.071 633 K CB 0.141 32.472 32.500 -0.281 0.000 0.876 633 K HN 0.208 nan 8.250 nan 0.000 0.487 634 L N 3.575 124.600 121.223 -0.331 0.000 2.416 634 L HA 0.088 4.431 4.340 0.005 0.000 0.272 634 L C -0.203 176.622 176.870 -0.074 0.000 1.161 634 L CA 0.315 55.050 54.840 -0.173 0.000 0.845 634 L CB 0.344 42.303 42.059 -0.167 0.000 1.119 634 L HN 0.532 nan 8.230 nan 0.000 0.464 635 H N 1.715 120.720 119.070 -0.108 0.000 2.481 635 H HA 0.642 5.201 4.556 0.005 0.000 0.333 635 H C -0.535 174.839 175.328 0.076 0.000 1.066 635 H CA -0.363 55.672 56.048 -0.021 0.000 1.209 635 H CB 1.067 30.825 29.762 -0.007 0.000 1.445 635 H HN 0.725 nan 8.280 nan 0.000 0.488 636 T N 1.302 115.651 114.554 -0.341 0.000 2.901 636 T HA 0.650 5.003 4.350 0.005 0.000 0.293 636 T C -0.741 173.784 174.700 -0.293 0.000 1.084 636 T CA -1.057 60.917 62.100 -0.210 0.000 1.008 636 T CB 1.696 70.484 68.868 -0.133 0.000 1.170 636 T HN 0.497 nan 8.240 nan 0.000 0.509 637 S N 0.427 115.988 115.700 -0.232 0.000 2.543 637 S HA 0.642 5.115 4.470 0.005 0.000 0.271 637 S C -1.443 173.100 174.600 -0.095 0.000 1.148 637 S CA -0.850 57.227 58.200 -0.204 0.000 0.914 637 S CB 0.767 63.781 63.200 -0.310 0.000 1.096 637 S HN 0.761 nan 8.310 nan 0.000 0.471 638 I N 3.257 123.795 120.570 -0.053 0.000 2.412 638 I HA 0.689 4.863 4.170 0.005 0.000 0.296 638 I C 0.037 176.168 176.117 0.023 0.000 0.987 638 I CA -0.498 60.794 61.300 -0.014 0.000 1.180 638 I CB 1.817 39.794 38.000 -0.038 0.000 1.340 638 I HN 0.788 nan 8.210 nan 0.000 0.455 639 A N 5.126 127.991 122.820 0.075 0.000 2.702 639 A HA 0.699 5.022 4.320 0.005 0.000 0.305 639 A C 0.310 177.919 177.584 0.041 0.000 1.213 639 A CA 0.135 52.213 52.037 0.069 0.000 0.745 639 A CB 0.315 19.392 19.000 0.129 0.000 1.161 639 A HN 1.077 nan 8.150 nan 0.000 0.445 640 G N 2.817 111.623 108.800 0.010 0.000 2.536 640 G HA2 -0.345 3.618 3.960 0.005 0.000 0.280 640 G HA3 -0.345 3.618 3.960 0.005 0.000 0.280 640 G C 0.997 175.883 174.900 -0.024 0.000 1.152 640 G CA 0.636 45.734 45.100 -0.004 0.000 0.970 640 G HN 1.573 nan 8.290 nan 0.000 0.549 641 R N 1.314 121.795 120.500 -0.032 0.000 2.310 641 R HA 0.158 4.501 4.340 0.005 0.000 0.202 641 R C 0.227 176.473 176.300 -0.089 0.000 0.933 641 R CA 0.410 56.477 56.100 -0.056 0.000 1.054 641 R CB -0.289 29.983 30.300 -0.047 0.000 0.985 641 R HN 0.405 nan 8.270 nan 0.000 0.489 642 N N 1.637 120.282 118.700 -0.092 0.000 2.503 642 N HA 0.167 4.910 4.740 0.005 0.000 0.267 642 N C -0.979 174.388 175.510 -0.238 0.000 1.214 642 N CA -0.291 52.637 53.050 -0.203 0.000 0.959 642 N CB 1.220 39.590 38.487 -0.196 0.000 1.142 642 N HN 0.112 nan 8.380 nan 0.000 0.455 643 L N 2.118 123.102 121.223 -0.399 0.000 2.482 643 L HA 0.391 4.734 4.340 0.005 0.000 0.269 643 L C -1.879 174.719 176.870 -0.453 0.000 0.967 643 L CA -0.626 54.030 54.840 -0.306 0.000 0.851 643 L CB 0.769 42.707 42.059 -0.201 0.000 1.242 643 L HN 0.392 nan 8.230 nan 0.000 0.404 644 Y N 5.704 125.858 120.300 -0.242 0.000 2.326 644 Y HA 0.646 5.200 4.550 0.006 0.000 0.337 644 Y C -0.010 175.794 175.900 -0.160 0.000 1.023 644 Y CA -0.428 57.504 58.100 -0.279 0.000 1.143 644 Y CB 1.273 39.282 38.460 -0.753 0.000 1.183 644 Y HN 0.401 nan 8.280 nan 0.000 0.485 645 I N 4.048 124.707 120.570 0.148 0.000 2.418 645 I HA 0.420 4.593 4.170 0.005 0.000 0.287 645 I C -0.244 175.998 176.117 0.209 0.000 1.008 645 I CA -0.819 60.533 61.300 0.086 0.000 1.104 645 I CB 1.761 39.764 38.000 0.005 0.000 1.264 645 I HN 0.464 nan 8.210 nan 0.000 0.438 646 R N 6.200 126.788 120.500 0.148 0.000 2.346 646 R HA 0.423 4.766 4.340 0.005 0.000 0.309 646 R C -1.265 175.050 176.300 0.025 0.000 1.119 646 R CA -0.620 55.596 56.100 0.194 0.000 1.112 646 R CB 0.395 30.814 30.300 0.198 0.000 1.132 646 R HN 0.365 nan 8.270 nan 0.000 0.538 647 F N 2.246 122.271 119.950 0.124 0.000 2.467 647 F HA 0.161 4.691 4.527 0.005 0.000 0.362 647 F C 0.758 176.564 175.800 0.010 0.000 1.090 647 F CA 0.338 58.353 58.000 0.025 0.000 1.202 647 F CB 0.998 40.039 39.000 0.068 0.000 1.113 647 F HN 0.353 nan 8.300 nan 0.000 0.541 648 Q N 2.343 122.189 119.800 0.076 0.000 2.375 648 Q HA 0.667 5.010 4.340 0.005 0.000 0.271 648 Q C -1.169 174.850 176.000 0.032 0.000 1.074 648 Q CA -0.650 55.194 55.803 0.068 0.000 0.808 648 Q CB 2.132 30.890 28.738 0.034 0.000 1.327 648 Q HN 0.710 nan 8.270 nan 0.000 0.441 649 S N 2.287 118.050 115.700 0.105 0.000 2.580 649 S HA 0.434 4.907 4.470 0.005 0.000 0.281 649 S C -1.377 173.313 174.600 0.151 0.000 1.129 649 S CA -0.788 57.498 58.200 0.143 0.000 0.862 649 S CB 1.113 64.478 63.200 0.276 0.000 1.090 649 S HN 0.745 nan 8.310 nan 0.000 0.451 650 R N 1.202 121.781 120.500 0.132 0.000 2.827 650 R HA 0.387 4.730 4.340 0.005 0.000 0.269 650 R C 0.512 176.891 176.300 0.131 0.000 1.048 650 R CA 0.603 56.766 56.100 0.103 0.000 1.173 650 R CB 0.307 30.662 30.300 0.092 0.000 1.070 650 R HN 0.810 nan 8.270 nan 0.000 0.498 651 S N -0.921 114.804 115.700 0.043 0.000 3.041 651 S HA 0.255 4.728 4.470 0.005 0.000 0.250 651 S C 0.685 175.093 174.600 -0.320 0.000 0.898 651 S CA -0.229 57.970 58.200 -0.002 0.000 1.100 651 S CB 0.642 63.850 63.200 0.015 0.000 1.149 651 S HN 1.099 nan 8.310 nan 0.000 0.540 652 G N 2.989 111.496 108.800 -0.490 0.000 2.583 652 G HA2 -0.318 3.645 3.960 0.005 0.000 0.292 652 G HA3 -0.318 3.645 3.960 0.005 0.000 0.292 652 G C 0.085 174.724 174.900 -0.434 0.000 1.203 652 G CA 0.747 45.322 45.100 -0.875 0.000 0.987 652 G HN 0.472 nan 8.290 nan 0.000 0.554 653 D N 1.784 121.935 120.400 -0.415 0.000 2.349 653 D HA 0.406 5.049 4.640 0.005 0.000 0.214 653 D C 1.418 177.612 176.300 -0.177 0.000 1.063 653 D CA 0.756 54.625 54.000 -0.220 0.000 0.847 653 D CB 0.231 40.934 40.800 -0.161 0.000 0.933 653 D HN 0.764 nan 8.370 nan 0.000 0.513 654 A N 1.252 123.949 122.820 -0.206 0.000 2.386 654 A HA 0.120 4.443 4.320 0.005 0.000 0.248 654 A C 1.441 178.971 177.584 -0.092 0.000 1.082 654 A CA -0.304 51.659 52.037 -0.123 0.000 0.789 654 A CB 0.841 19.784 19.000 -0.096 0.000 1.025 654 A HN 0.000 nan 8.150 nan 0.000 0.490 655 M N 1.605 121.165 119.600 -0.068 0.000 2.065 655 M HA -0.059 4.424 4.480 0.005 0.000 0.259 655 M C 1.286 177.578 176.300 -0.014 0.000 1.069 655 M CA 2.725 57.997 55.300 -0.047 0.000 1.110 655 M CB -0.695 31.876 32.600 -0.049 0.000 1.328 655 M HN 1.685 nan 8.290 nan 0.000 0.405 656 G N -0.412 108.385 108.800 -0.004 0.000 2.151 656 G HA2 -0.184 3.779 3.960 0.005 0.000 0.156 656 G HA3 -0.184 3.779 3.960 0.005 0.000 0.156 656 G C 0.611 175.539 174.900 0.046 0.000 1.017 656 G CA 0.459 45.573 45.100 0.023 0.000 0.686 656 G HN 0.466 nan 8.290 nan 0.000 0.503 657 M N -0.191 119.430 119.600 0.036 0.000 2.236 657 M HA 0.016 4.499 4.480 0.005 0.000 0.266 657 M C 2.350 178.670 176.300 0.033 0.000 1.070 657 M CA 1.120 56.448 55.300 0.046 0.000 1.137 657 M CB -0.524 32.102 32.600 0.044 0.000 1.378 657 M HN 0.219 nan 8.290 nan 0.000 0.426 658 N N 0.932 119.644 118.700 0.020 0.000 2.084 658 N HA -0.146 4.597 4.740 0.005 0.000 0.190 658 N C 1.724 177.231 175.510 -0.006 0.000 1.030 658 N CA 1.293 54.347 53.050 0.007 0.000 0.849 658 N CB -0.373 38.118 38.487 0.007 0.000 1.012 658 N HN 0.303 nan 8.380 nan 0.000 0.423 659 M N 0.730 120.335 119.600 0.008 0.000 2.132 659 M HA -0.058 4.425 4.480 0.005 0.000 0.263 659 M C 1.590 177.858 176.300 -0.053 0.000 1.065 659 M CA 1.168 56.464 55.300 -0.007 0.000 1.122 659 M CB -0.250 32.383 32.600 0.054 0.000 1.365 659 M HN -0.009 nan 8.290 nan 0.000 0.411 660 I N 0.307 120.894 120.570 0.029 0.000 2.439 660 I HA -0.190 3.983 4.170 0.005 0.000 0.251 660 I C 2.572 178.704 176.117 0.024 0.000 1.139 660 I CA 1.561 62.926 61.300 0.108 0.000 1.438 660 I CB -1.479 36.653 38.000 0.220 0.000 1.085 660 I HN 0.396 nan 8.210 nan 0.000 0.427 661 S N 0.596 116.295 115.700 -0.001 0.000 2.406 661 S HA -0.186 4.287 4.470 0.005 0.000 0.228 661 S C 2.048 176.589 174.600 -0.098 0.000 1.020 661 S CA 0.852 59.036 58.200 -0.027 0.000 0.965 661 S CB -0.271 62.929 63.200 0.000 0.000 0.798 661 S HN 0.406 nan 8.310 nan 0.000 0.488 662 K N 1.264 121.587 120.400 -0.128 0.000 2.062 662 K HA 0.029 4.352 4.320 0.005 0.000 0.205 662 K C 2.274 178.710 176.600 -0.274 0.000 1.051 662 K CA 1.187 57.379 56.287 -0.159 0.000 0.941 662 K CB -0.894 31.529 32.500 -0.129 0.000 0.719 662 K HN 0.470 nan 8.250 nan 0.000 0.440 663 G N -0.238 108.266 108.800 -0.493 0.000 2.422 663 G HA2 -0.177 3.786 3.960 0.005 0.000 0.218 663 G HA3 -0.177 3.786 3.960 0.005 0.000 0.218 663 G C 1.359 175.893 174.900 -0.610 0.000 1.140 663 G CA 1.127 45.657 45.100 -0.950 0.000 0.775 663 G HN 0.309 nan 8.290 nan 0.000 0.545 664 T N 0.451 114.789 114.554 -0.360 0.000 2.857 664 T HA -0.003 4.350 4.350 0.005 0.000 0.266 664 T C 2.168 176.695 174.700 -0.289 0.000 1.048 664 T CA 1.129 62.982 62.100 -0.413 0.000 1.139 664 T CB -0.041 68.627 68.868 -0.333 0.000 0.874 664 T HN 0.395 nan 8.240 nan 0.000 0.455 665 E N 0.676 120.772 120.200 -0.174 0.000 2.072 665 E HA -0.110 4.243 4.350 0.005 0.000 0.191 665 E C 2.201 178.763 176.600 -0.064 0.000 0.985 665 E CA 0.908 57.251 56.400 -0.095 0.000 0.801 665 E CB -0.033 29.622 29.700 -0.075 0.000 0.750 665 E HN 0.245 nan 8.360 nan 0.000 0.452 666 K N 0.789 121.140 120.400 -0.082 0.000 2.148 666 K HA -0.057 4.266 4.320 0.005 0.000 0.204 666 K C 1.815 178.438 176.600 0.038 0.000 1.050 666 K CA 1.014 57.282 56.287 -0.030 0.000 0.942 666 K CB -0.031 32.435 32.500 -0.057 0.000 0.724 666 K HN 0.069 nan 8.250 nan 0.000 0.446 667 A N 0.517 123.363 122.820 0.043 0.000 1.898 667 A HA -0.066 4.257 4.320 0.005 0.000 0.216 667 A C 1.989 179.702 177.584 0.215 0.000 1.181 667 A CA 1.269 53.413 52.037 0.178 0.000 0.620 667 A CB -0.558 18.578 19.000 0.226 0.000 0.819 667 A HN 0.298 nan 8.150 nan 0.000 0.442 668 L N -0.822 120.483 121.223 0.136 0.000 2.291 668 L HA -0.051 4.292 4.340 0.005 0.000 0.214 668 L C 2.693 179.665 176.870 0.169 0.000 1.120 668 L CA 0.982 55.930 54.840 0.181 0.000 0.799 668 L CB -0.256 41.880 42.059 0.127 0.000 0.925 668 L HN 0.407 nan 8.230 nan 0.000 0.446 669 S N 0.037 115.806 115.700 0.115 0.000 2.387 669 S HA -0.165 4.309 4.470 0.005 0.000 0.226 669 S C 2.034 176.729 174.600 0.158 0.000 1.026 669 S CA 1.270 59.528 58.200 0.096 0.000 0.972 669 S CB 0.064 63.286 63.200 0.038 0.000 0.814 669 S HN 0.204 nan 8.310 nan 0.000 0.477 670 K N 1.284 121.796 120.400 0.186 0.000 2.103 670 K HA 0.098 4.421 4.320 0.005 0.000 0.204 670 K C 1.869 178.667 176.600 0.329 0.000 1.052 670 K CA 0.931 57.368 56.287 0.250 0.000 0.945 670 K CB -0.796 31.860 32.500 0.261 0.000 0.722 670 K HN 0.328 nan 8.250 nan 0.000 0.443 671 L N 0.616 122.015 121.223 0.293 0.000 2.131 671 L HA -0.132 4.211 4.340 0.005 0.000 0.210 671 L C 2.245 179.256 176.870 0.235 0.000 1.092 671 L CA 1.865 56.852 54.840 0.244 0.000 0.759 671 L CB -0.669 41.538 42.059 0.245 0.000 0.903 671 L HN 0.443 nan 8.230 nan 0.000 0.435 672 H N -0.342 118.809 119.070 0.136 0.000 2.462 672 H HA -0.096 4.463 4.556 0.005 0.000 0.292 672 H C 1.880 177.225 175.328 0.029 0.000 1.049 672 H CA 1.567 57.668 56.048 0.088 0.000 1.334 672 H CB 0.415 30.211 29.762 0.058 0.000 1.404 672 H HN 0.532 nan 8.280 nan 0.000 0.544 673 E N -0.384 119.902 120.200 0.144 0.000 2.077 673 E HA -0.192 4.161 4.350 0.005 0.000 0.193 673 E C 1.578 178.024 176.600 -0.257 0.000 0.989 673 E CA 1.184 57.558 56.400 -0.042 0.000 0.800 673 E CB -0.057 29.591 29.700 -0.087 0.000 0.746 673 E HN 0.527 nan 8.360 nan 0.000 0.452 674 Y N -1.397 118.727 120.300 -0.293 0.000 2.519 674 Y HA 0.043 4.596 4.550 0.005 0.000 0.287 674 Y C 0.251 175.497 175.900 -1.090 0.000 1.128 674 Y CA 0.478 58.161 58.100 -0.695 0.000 1.282 674 Y CB 0.487 38.349 38.460 -0.997 0.000 1.027 674 Y HN -0.085 nan 8.280 nan 0.000 0.551 675 F N -0.080 119.744 119.950 -0.209 0.000 2.872 675 F HA 0.301 4.831 4.527 0.005 0.000 0.363 675 F C -2.065 173.489 175.800 -0.409 0.000 1.357 675 F CA -1.933 55.905 58.000 -0.270 0.000 1.174 675 F CB 1.137 39.968 39.000 -0.282 0.000 1.860 675 F HN -0.191 nan 8.300 nan 0.000 0.615 676 P HA -0.134 nan 4.420 nan 0.000 0.225 676 P C 0.987 178.086 177.300 -0.336 0.000 1.148 676 P CA 1.305 64.155 63.100 -0.416 0.000 0.779 676 P CB 0.431 32.051 31.700 -0.133 0.000 0.780 677 E N -0.671 119.429 120.200 -0.167 0.000 2.427 677 E HA -0.001 4.352 4.350 0.005 0.000 0.196 677 E C 1.194 177.744 176.600 -0.083 0.000 1.028 677 E CA -0.039 56.312 56.400 -0.081 0.000 0.864 677 E CB -0.537 29.142 29.700 -0.035 0.000 0.813 677 E HN 0.383 nan 8.360 nan 0.000 0.514 678 M N 1.513 121.020 119.600 -0.155 0.000 2.248 678 M HA -0.042 4.441 4.480 0.005 0.000 0.345 678 M C 0.018 176.344 176.300 0.044 0.000 1.243 678 M CA 0.509 55.759 55.300 -0.082 0.000 1.090 678 M CB 0.540 33.088 32.600 -0.086 0.000 1.683 678 M HN -0.168 nan 8.290 nan 0.000 0.450 679 Q N 5.525 125.352 119.800 0.044 0.000 2.333 679 Q HA 0.407 4.750 4.340 0.005 0.000 0.268 679 Q C -1.551 174.479 176.000 0.049 0.000 1.007 679 Q CA -0.577 55.268 55.803 0.070 0.000 0.810 679 Q CB 1.188 29.943 28.738 0.028 0.000 1.264 679 Q HN 0.813 nan 8.270 nan 0.000 0.452 680 I N 5.558 126.169 120.570 0.068 0.000 2.329 680 I HA -0.030 4.143 4.170 0.005 0.000 0.295 680 I C 0.976 177.104 176.117 0.018 0.000 1.109 680 I CA -0.116 61.209 61.300 0.042 0.000 1.297 680 I CB 0.705 38.734 38.000 0.049 0.000 1.433 680 I HN 0.693 nan 8.210 nan 0.000 0.509 681 L N 7.112 128.335 121.223 0.000 0.000 2.095 681 L HA 0.302 4.645 4.340 0.005 0.000 0.204 681 L C 0.831 177.709 176.870 0.013 0.000 1.080 681 L CA 1.171 56.010 54.840 -0.002 0.000 0.759 681 L CB 0.073 42.117 42.059 -0.024 0.000 0.914 681 L HN 0.685 nan 8.230 nan 0.000 0.439 682 A N -2.344 120.490 122.820 0.023 0.000 2.540 682 A HA 0.417 4.740 4.320 0.005 0.000 0.297 682 A C 0.198 177.817 177.584 0.059 0.000 1.056 682 A CA 0.056 52.118 52.037 0.042 0.000 0.700 682 A CB 0.729 19.762 19.000 0.055 0.000 1.280 682 A HN -0.134 nan 8.150 nan 0.000 0.398 683 V N 1.341 121.288 119.914 0.056 0.000 2.759 683 V HA 0.039 4.162 4.120 0.005 0.000 0.256 683 V C 0.972 177.127 176.094 0.102 0.000 1.080 683 V CA 2.567 64.906 62.300 0.066 0.000 1.101 683 V CB 0.161 32.006 31.823 0.038 0.000 0.698 683 V HN 1.054 nan 8.190 nan 0.000 0.477 684 S N -0.488 115.275 115.700 0.105 0.000 2.530 684 S HA 0.615 5.088 4.470 0.005 0.000 0.322 684 S C 0.535 175.229 174.600 0.156 0.000 1.085 684 S CA -0.034 58.250 58.200 0.139 0.000 1.096 684 S CB 1.267 64.537 63.200 0.117 0.000 0.988 684 S HN 0.464 nan 8.310 nan 0.000 0.466 685 G N 3.100 112.034 108.800 0.224 0.000 3.609 685 G HA2 0.194 4.157 3.960 0.005 0.000 0.280 685 G HA3 0.194 4.157 3.960 0.005 0.000 0.280 685 G C 0.368 175.454 174.900 0.311 0.000 1.155 685 G CA -0.595 44.680 45.100 0.291 0.000 0.876 685 G HN 0.816 nan 8.290 nan 0.000 0.535 686 N N -1.421 117.415 118.700 0.226 0.000 2.741 686 N HA -0.234 4.509 4.740 0.005 0.000 0.251 686 N C 0.239 175.880 175.510 0.219 0.000 1.112 686 N CA 0.784 53.941 53.050 0.177 0.000 0.750 686 N CB -1.559 37.001 38.487 0.123 0.000 1.119 686 N HN 0.534 nan 8.380 nan 0.000 0.561 687 Y N -0.455 119.916 120.300 0.119 0.000 2.524 687 Y HA 0.258 4.811 4.550 0.005 0.000 0.266 687 Y C 1.617 177.591 175.900 0.122 0.000 1.180 687 Y CA -0.286 57.871 58.100 0.095 0.000 1.244 687 Y CB -0.009 38.543 38.460 0.154 0.000 1.125 687 Y HN 0.349 nan 8.280 nan 0.000 0.524 688 C N -0.989 118.389 119.300 0.130 0.000 2.508 688 C HA 0.009 4.472 4.460 0.005 0.000 0.280 688 C C 1.118 176.110 174.990 0.005 0.000 1.262 688 C CA 0.844 59.912 59.018 0.083 0.000 1.706 688 C CB -1.071 26.740 27.740 0.119 0.000 2.078 688 C HN 0.314 nan 8.230 nan 0.000 0.480 689 T N 0.985 115.545 114.554 0.010 0.000 2.797 689 T HA 0.384 4.737 4.350 0.005 0.000 0.279 689 T C -1.105 173.628 174.700 0.055 0.000 0.991 689 T CA 0.097 62.224 62.100 0.045 0.000 0.979 689 T CB 1.382 70.269 68.868 0.032 0.000 0.943 689 T HN 0.306 nan 8.240 nan 0.000 0.444 690 D N 2.258 122.698 120.400 0.068 0.000 2.280 690 D HA 0.313 4.956 4.640 0.005 0.000 0.236 690 D C 0.109 176.443 176.300 0.057 0.000 1.082 690 D CA -0.445 53.594 54.000 0.065 0.000 0.834 690 D CB 0.424 41.267 40.800 0.071 0.000 1.100 690 D HN 0.497 nan 8.370 nan 0.000 0.486 691 K N 0.819 121.251 120.400 0.054 0.000 3.209 691 K HA -0.236 4.087 4.320 0.005 0.000 0.289 691 K C -0.585 176.036 176.600 0.035 0.000 1.191 691 K CA 0.796 57.110 56.287 0.046 0.000 0.851 691 K CB -0.983 31.545 32.500 0.047 0.000 1.242 691 K HN 0.329 nan 8.250 nan 0.000 0.480 692 K N 0.050 120.470 120.400 0.034 0.000 2.435 692 K HA 0.390 4.713 4.320 0.005 0.000 0.251 692 K C -2.707 173.903 176.600 0.016 0.000 0.954 692 K CA -2.091 54.209 56.287 0.023 0.000 0.820 692 K CB 1.307 33.824 32.500 0.028 0.000 1.292 692 K HN -0.236 nan 8.250 nan 0.000 0.436 693 P HA 0.259 nan 4.420 nan 0.000 0.268 693 P C -1.377 175.923 177.300 -0.000 0.000 1.204 693 P CA -0.353 62.740 63.100 -0.011 0.000 0.768 693 P CB 0.914 32.592 31.700 -0.036 0.000 0.842 694 A N 2.114 124.940 122.820 0.009 0.000 2.532 694 A HA 0.546 4.869 4.320 0.005 0.000 0.296 694 A C 0.792 178.408 177.584 0.052 0.000 1.058 694 A CA -0.092 51.959 52.037 0.023 0.000 0.729 694 A CB 0.959 19.973 19.000 0.024 0.000 1.285 694 A HN 0.389 nan 8.150 nan 0.000 0.396 695 A N 1.825 124.680 122.820 0.058 0.000 2.019 695 A HA -0.031 4.292 4.320 0.005 0.000 0.219 695 A C 1.736 179.402 177.584 0.138 0.000 1.164 695 A CA 1.799 53.908 52.037 0.120 0.000 0.644 695 A CB -0.518 18.541 19.000 0.100 0.000 0.805 695 A HN 1.277 nan 8.150 nan 0.000 0.449 696 I N -0.264 120.337 120.570 0.051 0.000 2.394 696 I HA -0.241 3.932 4.170 0.005 0.000 0.251 696 I C 1.784 177.891 176.117 -0.017 0.000 1.136 696 I CA 1.386 62.672 61.300 -0.025 0.000 1.425 696 I CB -0.145 37.761 38.000 -0.157 0.000 1.079 696 I HN 0.271 nan 8.210 nan 0.000 0.425 697 N N 0.434 119.156 118.700 0.036 0.000 2.188 697 N HA -0.249 4.494 4.740 0.005 0.000 0.184 697 N C 1.492 177.077 175.510 0.125 0.000 1.018 697 N CA 1.369 54.454 53.050 0.059 0.000 0.858 697 N CB -0.623 37.912 38.487 0.080 0.000 0.989 697 N HN 0.606 nan 8.380 nan 0.000 0.426 698 W N 1.274 122.559 121.300 -0.026 0.000 2.374 698 W HA -0.040 4.622 4.660 0.003 0.000 0.288 698 W C 1.255 177.759 176.519 -0.024 0.000 1.218 698 W CA 0.791 58.130 57.345 -0.010 0.000 1.245 698 W CB 0.037 29.505 29.460 0.014 0.000 1.126 698 W HN 0.008 nan 8.180 nan 0.000 0.545 699 I N -0.160 120.402 120.570 -0.012 0.000 2.810 699 I HA -0.121 4.052 4.170 0.005 0.000 0.262 699 I C 2.155 178.176 176.117 -0.160 0.000 1.131 699 I CA 0.658 61.883 61.300 -0.126 0.000 1.453 699 I CB -0.290 37.698 38.000 -0.020 0.000 1.161 699 I HN -0.268 nan 8.210 nan 0.000 0.444 700 E N 0.995 121.111 120.200 -0.140 0.000 2.276 700 E HA 0.223 4.577 4.350 0.005 0.000 0.193 700 E C 0.945 177.467 176.600 -0.130 0.000 0.983 700 E CA 0.679 56.977 56.400 -0.169 0.000 0.861 700 E CB 0.325 29.893 29.700 -0.220 0.000 0.817 700 E HN 0.372 nan 8.360 nan 0.000 0.485 701 G N 1.532 110.272 108.800 -0.099 0.000 2.690 701 G HA2 -0.198 3.765 3.960 0.005 0.000 0.686 701 G HA3 -0.198 3.765 3.960 0.005 0.000 0.686 701 G C -0.609 174.271 174.900 -0.034 0.000 1.277 701 G CA -0.190 44.869 45.100 -0.067 0.000 0.799 701 G HN 0.185 nan 8.290 nan 0.000 0.613 702 R N 0.689 121.187 120.500 -0.004 0.000 2.536 702 R HA 0.599 4.942 4.340 0.005 0.000 0.269 702 R C 0.949 177.265 176.300 0.028 0.000 1.113 702 R CA 0.832 56.941 56.100 0.015 0.000 0.948 702 R CB 1.097 31.414 30.300 0.028 0.000 1.237 702 R HN 2.829 nan 8.270 nan 0.000 0.441 703 G N 3.443 112.260 108.800 0.029 0.000 2.531 703 G HA2 -0.265 3.698 3.960 0.005 0.000 0.274 703 G HA3 -0.265 3.698 3.960 0.005 0.000 0.274 703 G C -1.195 173.714 174.900 0.014 0.000 1.159 703 G CA -0.076 45.040 45.100 0.027 0.000 0.969 703 G HN 0.494 nan 8.290 nan 0.000 0.554 704 K N 1.339 121.748 120.400 0.014 0.000 2.248 704 K HA 0.584 4.907 4.320 0.005 0.000 0.281 704 K C -0.324 176.275 176.600 -0.002 0.000 1.054 704 K CA -0.244 56.045 56.287 0.003 0.000 0.903 704 K CB 1.499 34.000 32.500 0.001 0.000 1.077 704 K HN 0.443 nan 8.250 nan 0.000 0.474 705 S N 1.627 117.316 115.700 -0.019 0.000 2.499 705 S HA 0.487 4.960 4.470 0.005 0.000 0.279 705 S C -0.131 174.450 174.600 -0.033 0.000 1.219 705 S CA -0.766 57.412 58.200 -0.037 0.000 1.062 705 S CB 0.950 64.112 63.200 -0.063 0.000 0.978 705 S HN 0.302 nan 8.310 nan 0.000 0.489 706 V N 3.243 123.139 119.914 -0.031 0.000 2.808 706 V HA 0.587 4.710 4.120 0.005 0.000 0.308 706 V C -0.650 175.430 176.094 -0.024 0.000 1.099 706 V CA -0.768 61.518 62.300 -0.023 0.000 0.920 706 V CB 1.977 33.792 31.823 -0.014 0.000 1.014 706 V HN 0.605 nan 8.190 nan 0.000 0.425 707 V N 3.879 123.781 119.914 -0.019 0.000 2.680 707 V HA 0.785 4.908 4.120 0.005 0.000 0.309 707 V C -0.790 175.300 176.094 -0.007 0.000 1.052 707 V CA -0.188 62.104 62.300 -0.013 0.000 0.908 707 V CB 1.813 33.631 31.823 -0.009 0.000 1.001 707 V HN 1.142 nan 8.190 nan 0.000 0.431 708 C N 6.004 125.297 119.300 -0.011 0.000 2.802 708 C HA 0.943 5.406 4.460 0.005 0.000 0.307 708 C C -0.687 174.278 174.990 -0.042 0.000 1.222 708 C CA -0.037 58.971 59.018 -0.017 0.000 1.580 708 C CB 1.399 29.126 27.740 -0.022 0.000 2.119 708 C HN 1.114 nan 8.230 nan 0.000 0.479 709 E N 2.904 123.076 120.200 -0.047 0.000 2.445 709 E HA 0.824 5.177 4.350 0.005 0.000 0.279 709 E C -1.389 175.154 176.600 -0.095 0.000 1.018 709 E CA -0.785 55.542 56.400 -0.120 0.000 0.816 709 E CB 1.831 31.508 29.700 -0.039 0.000 1.356 709 E HN 1.283 nan 8.360 nan 0.000 0.462 710 A N 0.385 123.106 122.820 -0.166 0.000 2.590 710 A HA 0.492 4.815 4.320 0.005 0.000 0.294 710 A C -1.754 175.793 177.584 -0.061 0.000 1.046 710 A CA -0.643 51.353 52.037 -0.068 0.000 0.684 710 A CB 1.553 20.521 19.000 -0.054 0.000 1.279 710 A HN 0.376 nan 8.150 nan 0.000 0.415 711 V N 2.925 122.861 119.914 0.035 0.000 2.384 711 V HA 0.437 4.560 4.120 0.005 0.000 0.287 711 V C -0.533 175.583 176.094 0.036 0.000 1.020 711 V CA -0.504 61.839 62.300 0.072 0.000 0.850 711 V CB 1.378 33.273 31.823 0.119 0.000 0.987 711 V HN 0.641 nan 8.190 nan 0.000 0.436 712 I N 6.873 127.458 120.570 0.026 0.000 2.306 712 I HA 0.373 4.546 4.170 0.005 0.000 0.288 712 I C -2.294 173.837 176.117 0.024 0.000 1.036 712 I CA -2.719 58.591 61.300 0.017 0.000 1.221 712 I CB 1.054 39.057 38.000 0.005 0.000 1.385 712 I HN 0.339 nan 8.210 nan 0.000 0.472 713 P HA 0.019 nan 4.420 nan 0.000 0.267 713 P C 0.781 178.091 177.300 0.017 0.000 1.201 713 P CA 0.138 63.251 63.100 0.020 0.000 0.775 713 P CB 0.895 32.605 31.700 0.017 0.000 0.854 714 A N 3.456 126.285 122.820 0.016 0.000 1.908 714 A HA -0.246 4.077 4.320 0.005 0.000 0.218 714 A C 2.103 179.693 177.584 0.010 0.000 1.181 714 A CA 1.848 53.893 52.037 0.013 0.000 0.627 714 A CB -1.123 17.885 19.000 0.013 0.000 0.818 714 A HN 0.589 nan 8.150 nan 0.000 0.445 715 K N -0.349 120.057 120.400 0.009 0.000 2.044 715 K HA -0.143 4.180 4.320 0.005 0.000 0.210 715 K C 1.799 178.402 176.600 0.006 0.000 1.049 715 K CA 1.887 58.178 56.287 0.007 0.000 0.927 715 K CB -0.289 32.215 32.500 0.006 0.000 0.713 715 K HN 0.262 nan 8.250 nan 0.000 0.443 716 V N 0.624 120.542 119.914 0.007 0.000 2.427 716 V HA -0.193 3.930 4.120 0.005 0.000 0.248 716 V C 2.266 178.363 176.094 0.005 0.000 1.051 716 V CA 1.361 63.665 62.300 0.006 0.000 1.048 716 V CB -0.045 31.783 31.823 0.008 0.000 0.666 716 V HN 0.162 nan 8.190 nan 0.000 0.456 717 V N -0.016 119.902 119.914 0.006 0.000 2.490 717 V HA -0.253 3.870 4.120 0.005 0.000 0.250 717 V C 2.537 178.632 176.094 0.003 0.000 1.061 717 V CA 2.186 64.489 62.300 0.005 0.000 1.064 717 V CB -0.817 31.010 31.823 0.008 0.000 0.670 717 V HN 0.472 nan 8.190 nan 0.000 0.461 718 R N -0.100 120.402 120.500 0.003 0.000 2.062 718 R HA -0.118 4.225 4.340 0.005 0.000 0.229 718 R C 2.289 178.589 176.300 -0.001 0.000 1.128 718 R CA 1.742 57.843 56.100 0.002 0.000 0.960 718 R CB -0.001 30.300 30.300 0.002 0.000 0.855 718 R HN 0.608 nan 8.270 nan 0.000 0.432 719 E N -0.716 119.484 120.200 -0.000 0.000 2.140 719 E HA -0.047 4.306 4.350 0.005 0.000 0.191 719 E C 1.928 178.527 176.600 -0.003 0.000 0.973 719 E CA 0.727 57.126 56.400 -0.001 0.000 0.829 719 E CB 0.409 30.109 29.700 -0.000 0.000 0.781 719 E HN 0.107 nan 8.360 nan 0.000 0.466 720 V N 1.071 120.985 119.914 -0.001 0.000 2.374 720 V HA -0.102 4.021 4.120 0.005 0.000 0.241 720 V C 2.000 178.092 176.094 -0.003 0.000 1.034 720 V CA 1.136 63.435 62.300 -0.001 0.000 1.037 720 V CB -0.168 31.656 31.823 0.002 0.000 0.682 720 V HN 0.208 nan 8.190 nan 0.000 0.463 721 L N -0.318 120.904 121.223 -0.003 0.000 2.567 721 L HA 0.198 4.541 4.340 0.005 0.000 0.225 721 L C 0.753 177.618 176.870 -0.007 0.000 1.119 721 L CA 0.047 54.884 54.840 -0.004 0.000 0.871 721 L CB -0.110 41.948 42.059 -0.002 0.000 1.036 721 L HN 0.259 nan 8.230 nan 0.000 0.459 722 K N 0.383 120.779 120.400 -0.007 0.000 3.129 722 K HA -0.178 4.145 4.320 0.005 0.000 0.273 722 K C 0.170 176.766 176.600 -0.006 0.000 1.123 722 K CA 0.995 57.276 56.287 -0.009 0.000 0.800 722 K CB -2.283 30.207 32.500 -0.017 0.000 1.238 722 K HN 0.464 nan 8.250 nan 0.000 0.492 723 T N -1.443 113.109 114.554 -0.003 0.000 2.648 723 T HA 0.515 4.868 4.350 0.005 0.000 0.304 723 T C -1.120 173.582 174.700 0.002 0.000 1.312 723 T CA 0.217 62.317 62.100 -0.000 0.000 1.023 723 T CB 1.684 70.551 68.868 -0.001 0.000 1.612 723 T HN 0.233 nan 8.240 nan 0.000 0.487 724 T N -0.900 113.657 114.554 0.004 0.000 2.950 724 T HA 0.469 4.822 4.350 0.005 0.000 0.288 724 T C 1.217 175.923 174.700 0.009 0.000 1.035 724 T CA -0.228 61.876 62.100 0.007 0.000 1.028 724 T CB 1.025 69.897 68.868 0.007 0.000 1.109 724 T HN 0.466 nan 8.240 nan 0.000 0.514 725 T N 0.349 114.911 114.554 0.013 0.000 2.720 725 T HA -0.115 4.238 4.350 0.005 0.000 0.268 725 T C 1.680 176.391 174.700 0.018 0.000 1.037 725 T CA 1.793 63.903 62.100 0.017 0.000 1.144 725 T CB -0.402 68.480 68.868 0.023 0.000 0.864 725 T HN 0.838 nan 8.240 nan 0.000 0.444 726 E N 0.671 120.880 120.200 0.015 0.000 2.077 726 E HA -0.143 4.210 4.350 0.005 0.000 0.193 726 E C 2.362 178.969 176.600 0.013 0.000 0.989 726 E CA 1.106 57.515 56.400 0.014 0.000 0.800 726 E CB -0.187 29.520 29.700 0.012 0.000 0.746 726 E HN 0.484 nan 8.360 nan 0.000 0.452 727 A N 0.728 123.554 122.820 0.010 0.000 1.969 727 A HA -0.129 4.194 4.320 0.005 0.000 0.218 727 A C 2.174 179.763 177.584 0.008 0.000 1.169 727 A CA 1.322 53.363 52.037 0.008 0.000 0.635 727 A CB -0.372 18.632 19.000 0.006 0.000 0.810 727 A HN 0.288 nan 8.150 nan 0.000 0.445 728 M N -0.937 118.668 119.600 0.009 0.000 2.156 728 M HA -0.018 4.466 4.480 0.005 0.000 0.264 728 M C 2.044 178.351 176.300 0.013 0.000 1.067 728 M CA 1.316 56.621 55.300 0.008 0.000 1.131 728 M CB -0.434 32.170 32.600 0.007 0.000 1.368 728 M HN 0.379 nan 8.290 nan 0.000 0.416 729 I N -0.037 120.545 120.570 0.018 0.000 2.286 729 I HA -0.272 3.901 4.170 0.005 0.000 0.248 729 I C 2.424 178.554 176.117 0.022 0.000 1.115 729 I CA 1.319 62.634 61.300 0.025 0.000 1.392 729 I CB -0.333 37.684 38.000 0.029 0.000 1.065 729 I HN 0.362 nan 8.210 nan 0.000 0.418 730 E N 0.533 120.743 120.200 0.017 0.000 2.106 730 E HA -0.166 4.187 4.350 0.005 0.000 0.192 730 E C 2.312 178.920 176.600 0.013 0.000 0.984 730 E CA 1.095 57.504 56.400 0.014 0.000 0.806 730 E CB 0.234 29.941 29.700 0.011 0.000 0.750 730 E HN 0.252 nan 8.360 nan 0.000 0.458 731 V N 1.224 121.144 119.914 0.010 0.000 2.427 731 V HA -0.222 3.901 4.120 0.005 0.000 0.248 731 V C 2.126 178.226 176.094 0.011 0.000 1.051 731 V CA 1.957 64.260 62.300 0.006 0.000 1.048 731 V CB -0.660 31.163 31.823 -0.001 0.000 0.666 731 V HN 0.319 nan 8.190 nan 0.000 0.456 732 N N 0.161 118.871 118.700 0.016 0.000 2.142 732 N HA -0.096 4.647 4.740 0.005 0.000 0.186 732 N C 1.673 177.206 175.510 0.038 0.000 1.023 732 N CA 1.430 54.495 53.050 0.025 0.000 0.852 732 N CB -0.174 38.329 38.487 0.028 0.000 0.998 732 N HN 0.445 nan 8.380 nan 0.000 0.424 733 I N 0.396 120.987 120.570 0.035 0.000 2.179 733 I HA -0.230 3.943 4.170 0.005 0.000 0.242 733 I C 1.467 177.609 176.117 0.041 0.000 1.088 733 I CA 0.983 62.307 61.300 0.039 0.000 1.357 733 I CB -0.264 37.755 38.000 0.031 0.000 1.051 733 I HN 0.272 nan 8.210 nan 0.000 0.409 734 N N 0.313 119.031 118.700 0.029 0.000 2.446 734 N HA -0.096 4.647 4.740 0.005 0.000 0.179 734 N C 1.624 177.147 175.510 0.021 0.000 1.054 734 N CA 0.591 53.656 53.050 0.025 0.000 0.905 734 N CB 0.278 38.774 38.487 0.016 0.000 0.973 734 N HN 0.448 nan 8.380 nan 0.000 0.448 735 K N 1.021 121.434 120.400 0.021 0.000 2.157 735 K HA 0.098 4.421 4.320 0.005 0.000 0.207 735 K C 1.159 177.775 176.600 0.025 0.000 1.030 735 K CA 0.434 56.727 56.287 0.011 0.000 0.965 735 K CB 0.198 32.697 32.500 -0.002 0.000 0.877 735 K HN -0.128 nan 8.250 nan 0.000 0.460 736 N N 0.844 119.573 118.700 0.048 0.000 2.354 736 N HA -0.014 4.729 4.740 0.005 0.000 0.179 736 N C 1.754 177.384 175.510 0.199 0.000 1.021 736 N CA 0.788 53.890 53.050 0.087 0.000 0.887 736 N CB 0.138 38.678 38.487 0.087 0.000 0.974 736 N HN 0.220 nan 8.380 nan 0.000 0.437 737 L N -0.706 120.623 121.223 0.176 0.000 2.296 737 L HA 0.115 4.458 4.340 0.005 0.000 0.193 737 L C 2.055 179.046 176.870 0.202 0.000 1.123 737 L CA 0.350 55.331 54.840 0.236 0.000 0.805 737 L CB -0.569 41.553 42.059 0.105 0.000 1.004 737 L HN -0.153 nan 8.230 nan 0.000 0.478 738 V N 0.482 120.459 119.914 0.106 0.000 2.358 738 V HA -0.127 3.996 4.120 0.005 0.000 0.246 738 V C 2.571 178.696 176.094 0.051 0.000 1.047 738 V CA 1.960 64.304 62.300 0.074 0.000 1.035 738 V CB -1.290 30.559 31.823 0.044 0.000 0.658 738 V HN 0.573 nan 8.190 nan 0.000 0.452 739 G N -0.306 108.513 108.800 0.032 0.000 2.421 739 G HA2 -0.225 3.738 3.960 0.005 0.000 0.216 739 G HA3 -0.225 3.738 3.960 0.005 0.000 0.216 739 G C 1.835 176.715 174.900 -0.035 0.000 1.171 739 G CA 1.132 46.230 45.100 -0.003 0.000 0.775 739 G HN 0.501 nan 8.290 nan 0.000 0.543 740 S N 1.099 116.764 115.700 -0.058 0.000 2.400 740 S HA -0.046 4.427 4.470 0.005 0.000 0.232 740 S C 2.726 177.222 174.600 -0.175 0.000 1.025 740 S CA 1.217 59.295 58.200 -0.204 0.000 0.993 740 S CB -0.326 62.622 63.200 -0.421 0.000 0.808 740 S HN 0.598 nan 8.310 nan 0.000 0.478 741 A N 1.655 124.482 122.820 0.011 0.000 1.898 741 A HA -0.037 4.286 4.320 0.005 0.000 0.216 741 A C 2.031 179.621 177.584 0.010 0.000 1.181 741 A CA 1.316 53.397 52.037 0.073 0.000 0.620 741 A CB -0.455 18.634 19.000 0.147 0.000 0.819 741 A HN 0.368 nan 8.150 nan 0.000 0.442 742 M N -0.299 119.300 119.600 -0.001 0.000 2.296 742 M HA 0.034 4.517 4.480 0.005 0.000 0.265 742 M C 2.208 178.489 176.300 -0.032 0.000 1.064 742 M CA 1.116 56.409 55.300 -0.011 0.000 1.109 742 M CB -1.518 31.078 32.600 -0.008 0.000 1.396 742 M HN 0.464 nan 8.290 nan 0.000 0.430 743 A N -0.436 122.350 122.820 -0.057 0.000 2.169 743 A HA 0.403 4.726 4.320 0.005 0.000 0.212 743 A C 1.504 179.039 177.584 -0.082 0.000 1.153 743 A CA 0.857 52.850 52.037 -0.073 0.000 0.756 743 A CB -0.719 18.223 19.000 -0.096 0.000 0.813 743 A HN 0.621 nan 8.150 nan 0.000 0.471 744 G N -0.186 108.565 108.800 -0.082 0.000 2.341 744 G HA2 -0.123 3.840 3.960 0.005 0.000 0.278 744 G HA3 -0.123 3.840 3.960 0.005 0.000 0.278 744 G C 0.089 174.912 174.900 -0.129 0.000 1.111 744 G CA 0.496 45.549 45.100 -0.077 0.000 0.982 744 G HN 1.089 nan 8.290 nan 0.000 0.502 745 S N -0.312 115.259 115.700 -0.215 0.000 2.508 745 S HA 0.739 5.212 4.470 0.005 0.000 0.284 745 S C 0.571 174.963 174.600 -0.345 0.000 1.192 745 S CA -0.913 57.085 58.200 -0.337 0.000 1.070 745 S CB 0.433 63.308 63.200 -0.542 0.000 1.004 745 S HN 0.443 nan 8.310 nan 0.000 0.493 746 I N 4.448 124.820 120.570 -0.329 0.000 2.330 746 I HA 0.350 4.523 4.170 0.005 0.000 0.286 746 I C 1.333 177.059 176.117 -0.651 0.000 1.025 746 I CA 0.132 61.206 61.300 -0.376 0.000 1.197 746 I CB 0.040 37.906 38.000 -0.224 0.000 1.358 746 I HN 1.051 nan 8.210 nan 0.000 0.467 747 G N 4.768 112.923 108.800 -1.075 0.000 2.143 747 G HA2 -0.216 3.747 3.960 0.005 0.000 0.249 747 G HA3 -0.216 3.747 3.960 0.005 0.000 0.249 747 G C 0.764 175.213 174.900 -0.752 0.000 0.981 747 G CA 0.074 44.165 45.100 -1.683 0.000 0.665 747 G HN 0.905 nan 8.290 nan 0.000 0.528 748 G N -0.365 108.052 108.800 -0.638 0.000 4.294 748 G HA2 0.477 4.440 3.960 0.005 0.000 0.301 748 G HA3 0.477 4.440 3.960 0.005 0.000 0.301 748 G C 0.083 174.724 174.900 -0.432 0.000 1.321 748 G CA -0.502 44.343 45.100 -0.425 0.000 1.190 748 G HN 0.402 nan 8.290 nan 0.000 0.600 749 Y N 1.707 121.929 120.300 -0.129 0.000 2.903 749 Y HA 0.252 4.802 4.550 0.001 0.000 0.387 749 Y C 0.681 176.587 175.900 0.011 0.000 1.189 749 Y CA -0.817 57.261 58.100 -0.036 0.000 1.856 749 Y CB -0.322 38.149 38.460 0.017 0.000 1.917 749 Y HN 0.562 nan 8.280 nan 0.000 0.448 750 N N -1.934 116.803 118.700 0.063 0.000 2.825 750 N HA 0.647 5.390 4.740 0.005 0.000 0.253 750 N C 0.035 175.562 175.510 0.028 0.000 1.426 750 N CA -0.518 52.572 53.050 0.066 0.000 0.851 750 N CB 0.783 39.316 38.487 0.077 0.000 1.470 750 N HN -0.035 nan 8.380 nan 0.000 0.517 751 A N -0.233 122.612 122.820 0.041 0.000 1.850 751 A HA 0.063 4.386 4.320 0.005 0.000 0.212 751 A C 0.783 178.407 177.584 0.066 0.000 1.208 751 A CA 1.532 53.567 52.037 -0.004 0.000 0.609 751 A CB -0.945 18.001 19.000 -0.090 0.000 0.860 751 A HN 0.970 nan 8.150 nan 0.000 0.448 752 H N -4.658 114.399 119.070 -0.023 0.000 3.237 752 H HA 0.642 5.201 4.556 0.006 0.000 0.224 752 H C 0.846 176.153 175.328 -0.034 0.000 1.370 752 H CA 0.038 56.067 56.048 -0.031 0.000 1.112 752 H CB -0.153 29.593 29.762 -0.027 0.000 2.482 752 H HN 0.298 nan 8.280 nan 0.000 0.561 753 A N 1.404 124.263 122.820 0.064 0.000 1.958 753 A HA -0.229 4.094 4.320 0.005 0.000 0.221 753 A C 2.567 180.083 177.584 -0.115 0.000 1.178 753 A CA 2.247 54.263 52.037 -0.036 0.000 0.642 753 A CB -0.886 18.114 19.000 -0.001 0.000 0.816 753 A HN 0.750 nan 8.150 nan 0.000 0.453 754 A N -0.278 122.487 122.820 -0.091 0.000 1.972 754 A HA -0.201 4.122 4.320 0.005 0.000 0.219 754 A C 1.931 179.426 177.584 -0.148 0.000 1.169 754 A CA 1.792 53.756 52.037 -0.121 0.000 0.635 754 A CB -0.610 18.341 19.000 -0.081 0.000 0.810 754 A HN 0.565 nan 8.150 nan 0.000 0.446 755 N N 0.001 118.599 118.700 -0.171 0.000 2.043 755 N HA -0.136 4.608 4.740 0.005 0.000 0.193 755 N C 1.479 176.862 175.510 -0.212 0.000 1.037 755 N CA 1.673 54.602 53.050 -0.201 0.000 0.851 755 N CB -0.416 37.886 38.487 -0.309 0.000 1.027 755 N HN 0.436 nan 8.380 nan 0.000 0.422 756 I N 0.293 120.705 120.570 -0.264 0.000 2.233 756 I HA -0.150 4.024 4.170 0.005 0.000 0.243 756 I C 2.214 178.238 176.117 -0.155 0.000 1.093 756 I CA 0.526 61.712 61.300 -0.189 0.000 1.380 756 I CB -0.480 37.412 38.000 -0.180 0.000 1.067 756 I HN -0.114 nan 8.210 nan 0.000 0.413 757 V N 0.145 119.933 119.914 -0.209 0.000 2.332 757 V HA -0.327 3.796 4.120 0.005 0.000 0.248 757 V C 2.441 178.302 176.094 -0.387 0.000 1.055 757 V CA 2.504 64.596 62.300 -0.347 0.000 1.038 757 V CB -1.098 30.458 31.823 -0.445 0.000 0.651 757 V HN 0.468 nan 8.190 nan 0.000 0.450 758 T N 0.059 114.463 114.554 -0.250 0.000 2.777 758 T HA -0.081 4.272 4.350 0.005 0.000 0.266 758 T C 2.045 176.728 174.700 -0.028 0.000 1.040 758 T CA 1.449 63.468 62.100 -0.136 0.000 1.141 758 T CB -0.351 68.460 68.868 -0.095 0.000 0.868 758 T HN 0.569 nan 8.240 nan 0.000 0.444 759 A N 1.197 123.991 122.820 -0.043 0.000 1.873 759 A HA 0.013 4.336 4.320 0.005 0.000 0.215 759 A C 2.255 179.860 177.584 0.035 0.000 1.186 759 A CA 1.156 53.188 52.037 -0.007 0.000 0.616 759 A CB -0.756 18.226 19.000 -0.030 0.000 0.823 759 A HN 0.502 nan 8.150 nan 0.000 0.442 760 I N -1.878 118.721 120.570 0.047 0.000 2.286 760 I HA -0.250 3.923 4.170 0.005 0.000 0.248 760 I C 2.361 178.597 176.117 0.199 0.000 1.115 760 I CA 1.157 62.519 61.300 0.103 0.000 1.392 760 I CB -0.338 37.726 38.000 0.105 0.000 1.065 760 I HN 0.335 nan 8.210 nan 0.000 0.418 761 Y N 0.675 120.961 120.300 -0.023 0.000 2.163 761 Y HA -0.162 4.391 4.550 0.006 0.000 0.288 761 Y C 2.425 178.319 175.900 -0.010 0.000 1.136 761 Y CA 1.043 59.134 58.100 -0.016 0.000 1.147 761 Y CB -0.620 37.832 38.460 -0.013 0.000 0.987 761 Y HN 0.070 nan 8.280 nan 0.000 0.509 762 I N -0.706 119.958 120.570 0.157 0.000 2.226 762 I HA -0.322 3.851 4.170 0.005 0.000 0.245 762 I C 2.504 178.651 176.117 0.049 0.000 1.100 762 I CA 1.283 62.632 61.300 0.081 0.000 1.374 762 I CB -0.581 37.456 38.000 0.062 0.000 1.057 762 I HN 0.127 nan 8.210 nan 0.000 0.413 763 A N -0.689 122.160 122.820 0.048 0.000 1.969 763 A HA -0.187 4.136 4.320 0.005 0.000 0.218 763 A C 2.062 179.656 177.584 0.015 0.000 1.169 763 A CA 1.424 53.479 52.037 0.029 0.000 0.635 763 A CB -0.775 18.242 19.000 0.029 0.000 0.810 763 A HN 0.572 nan 8.150 nan 0.000 0.445 764 C N -1.062 118.244 119.300 0.010 0.000 2.884 764 C HA 0.512 4.975 4.460 0.005 0.000 0.287 764 C C 1.692 176.652 174.990 -0.050 0.000 1.310 764 C CA -0.101 58.905 59.018 -0.021 0.000 1.725 764 C CB -1.005 26.717 27.740 -0.030 0.000 2.060 764 C HN 1.054 nan 8.230 nan 0.000 0.618 765 G N 1.507 110.286 108.800 -0.035 0.000 2.176 765 G HA2 -0.179 3.784 3.960 0.005 0.000 0.252 765 G HA3 -0.179 3.784 3.960 0.005 0.000 0.252 765 G C -0.051 174.799 174.900 -0.083 0.000 1.024 765 G CA 0.010 45.085 45.100 -0.041 0.000 0.755 765 G HN 0.520 nan 8.290 nan 0.000 0.507 766 Q N 0.029 119.746 119.800 -0.139 0.000 2.318 766 Q HA 0.344 4.687 4.340 0.005 0.000 0.222 766 Q C -0.060 175.879 176.000 -0.102 0.000 1.003 766 Q CA -0.617 55.034 55.803 -0.253 0.000 0.936 766 Q CB 0.652 28.951 28.738 -0.732 0.000 1.204 766 Q HN 0.318 nan 8.270 nan 0.000 0.524 767 D N 0.250 120.599 120.400 -0.084 0.000 2.344 767 D HA 0.198 4.841 4.640 0.005 0.000 0.253 767 D C 0.218 176.604 176.300 0.144 0.000 1.255 767 D CA -0.014 54.002 54.000 0.026 0.000 0.894 767 D CB 0.882 41.697 40.800 0.025 0.000 1.067 767 D HN 0.540 nan 8.370 nan 0.000 0.492 768 A N 3.663 126.574 122.820 0.152 0.000 2.119 768 A HA 0.054 4.377 4.320 0.005 0.000 0.217 768 A C 1.984 179.646 177.584 0.131 0.000 1.153 768 A CA 1.180 53.337 52.037 0.200 0.000 0.692 768 A CB -0.040 19.035 19.000 0.125 0.000 0.799 768 A HN 0.594 nan 8.150 nan 0.000 0.458 769 A N -0.632 122.247 122.820 0.100 0.000 2.066 769 A HA -0.108 4.215 4.320 0.005 0.000 0.218 769 A C 1.875 179.506 177.584 0.078 0.000 1.157 769 A CA 1.132 53.211 52.037 0.069 0.000 0.670 769 A CB -0.356 18.676 19.000 0.055 0.000 0.804 769 A HN 0.614 nan 8.150 nan 0.000 0.453 770 Q N -0.269 119.607 119.800 0.128 0.000 2.482 770 Q HA -0.104 4.239 4.340 0.005 0.000 0.209 770 Q C 1.372 177.447 176.000 0.124 0.000 0.961 770 Q CA 0.762 56.651 55.803 0.143 0.000 0.945 770 Q CB -0.282 28.566 28.738 0.184 0.000 1.012 770 Q HN 0.957 nan 8.270 nan 0.000 0.515 771 N N -1.139 117.588 118.700 0.044 0.000 2.453 771 N HA -0.128 4.615 4.740 0.005 0.000 0.183 771 N C 1.378 176.851 175.510 -0.062 0.000 1.041 771 N CA 0.633 53.614 53.050 -0.114 0.000 0.900 771 N CB -0.056 38.314 38.487 -0.194 0.000 0.961 771 N HN -0.079 nan 8.380 nan 0.000 0.443 772 V N 0.111 120.016 119.914 -0.015 0.000 2.250 772 V HA -0.209 3.914 4.120 0.005 0.000 0.250 772 V C 2.366 178.455 176.094 -0.008 0.000 1.060 772 V CA 2.244 64.537 62.300 -0.013 0.000 1.030 772 V CB -1.135 30.691 31.823 0.005 0.000 0.643 772 V HN 0.707 nan 8.190 nan 0.000 0.445 773 G N -2.001 106.810 108.800 0.019 0.000 2.608 773 G HA2 -0.071 3.892 3.960 0.005 0.000 0.210 773 G HA3 -0.071 3.892 3.960 0.005 0.000 0.210 773 G C 1.695 176.628 174.900 0.054 0.000 1.139 773 G CA 0.713 45.838 45.100 0.042 0.000 0.812 773 G HN 0.482 nan 8.290 nan 0.000 0.529 774 S N 1.318 117.041 115.700 0.039 0.000 2.419 774 S HA -0.074 4.399 4.470 0.005 0.000 0.233 774 S C 2.456 177.041 174.600 -0.025 0.000 1.016 774 S CA 1.201 59.419 58.200 0.030 0.000 0.974 774 S CB -0.080 63.142 63.200 0.036 0.000 0.786 774 S HN 0.300 nan 8.310 nan 0.000 0.492 775 S N 1.785 117.449 115.700 -0.060 0.000 2.561 775 S HA 0.092 4.565 4.470 0.005 0.000 0.225 775 S C 0.462 175.070 174.600 0.012 0.000 0.977 775 S CA -0.097 58.068 58.200 -0.059 0.000 0.926 775 S CB -0.290 62.858 63.200 -0.087 0.000 0.769 775 S HN 0.435 nan 8.310 nan 0.000 0.533 776 N N 1.841 120.581 118.700 0.066 0.000 2.301 776 N HA 0.032 4.775 4.740 0.005 0.000 0.267 776 N C -0.587 175.093 175.510 0.282 0.000 1.304 776 N CA 0.425 53.575 53.050 0.167 0.000 0.851 776 N CB 0.173 38.856 38.487 0.327 0.000 1.070 776 N HN 0.274 nan 8.380 nan 0.000 0.483 777 C N 4.047 123.520 119.300 0.288 0.000 3.006 777 C HA 0.573 5.036 4.460 0.005 0.000 0.359 777 C C -0.701 174.510 174.990 0.367 0.000 1.103 777 C CA -1.012 58.187 59.018 0.301 0.000 1.286 777 C CB 0.536 28.363 27.740 0.144 0.000 1.694 777 C HN 0.747 nan 8.230 nan 0.000 0.511 778 I N 5.036 125.852 120.570 0.409 0.000 2.389 778 I HA 0.493 4.666 4.170 0.005 0.000 0.288 778 I C -0.118 176.107 176.117 0.179 0.000 0.999 778 I CA 0.372 61.877 61.300 0.342 0.000 1.129 778 I CB 1.638 39.862 38.000 0.374 0.000 1.288 778 I HN 0.754 nan 8.210 nan 0.000 0.444 779 T N 8.340 122.982 114.554 0.146 0.000 2.749 779 T HA 0.513 4.866 4.350 0.005 0.000 0.287 779 T C -0.274 174.468 174.700 0.070 0.000 0.970 779 T CA -0.311 61.839 62.100 0.084 0.000 0.980 779 T CB 0.609 69.520 68.868 0.071 0.000 0.924 779 T HN 0.358 nan 8.240 nan 0.000 0.456 780 L N 3.901 125.151 121.223 0.046 0.000 2.334 780 L HA 0.673 5.016 4.340 0.005 0.000 0.276 780 L C -0.208 176.685 176.870 0.038 0.000 1.014 780 L CA -0.778 54.096 54.840 0.056 0.000 0.815 780 L CB 1.800 43.909 42.059 0.084 0.000 1.268 780 L HN 0.423 nan 8.230 nan 0.000 0.428 781 M N 2.788 122.424 119.600 0.061 0.000 2.267 781 M HA 0.427 4.910 4.480 0.005 0.000 0.289 781 M C -1.102 175.259 176.300 0.101 0.000 1.043 781 M CA -0.344 54.991 55.300 0.058 0.000 0.928 781 M CB 2.793 35.411 32.600 0.031 0.000 1.613 781 M HN 0.571 nan 8.290 nan 0.000 0.450 782 E N 1.124 121.420 120.200 0.159 0.000 2.359 782 E HA 0.753 5.106 4.350 0.005 0.000 0.266 782 E C -1.023 175.648 176.600 0.119 0.000 0.920 782 E CA -0.810 55.679 56.400 0.147 0.000 0.788 782 E CB 2.628 32.445 29.700 0.196 0.000 1.279 782 E HN 0.750 nan 8.360 nan 0.000 0.438 783 A N 1.194 124.057 122.820 0.072 0.000 2.354 783 A HA 0.511 4.834 4.320 0.005 0.000 0.269 783 A C -0.259 177.356 177.584 0.050 0.000 1.109 783 A CA 0.012 52.081 52.037 0.054 0.000 0.800 783 A CB 1.073 20.091 19.000 0.031 0.000 1.045 783 A HN 0.325 nan 8.150 nan 0.000 0.489 784 S N 0.161 115.892 115.700 0.052 0.000 2.618 784 S HA 0.810 5.283 4.470 0.005 0.000 0.277 784 S C 0.002 174.618 174.600 0.027 0.000 1.138 784 S CA 0.685 58.908 58.200 0.038 0.000 0.844 784 S CB 1.206 64.450 63.200 0.074 0.000 1.127 784 S HN 2.759 nan 8.310 nan 0.000 0.474 785 G N 2.582 111.391 108.800 0.016 0.000 2.796 785 G HA2 -0.127 3.836 3.960 0.005 0.000 0.571 785 G HA3 -0.127 3.836 3.960 0.005 0.000 0.571 785 G C -1.975 172.930 174.900 0.007 0.000 1.370 785 G CA -0.124 44.983 45.100 0.012 0.000 0.856 785 G HN 0.594 nan 8.290 nan 0.000 0.538 786 P HA -0.001 nan 4.420 nan 0.000 0.219 786 P C 1.445 178.747 177.300 0.004 0.000 1.150 786 P CA 2.542 65.644 63.100 0.003 0.000 0.814 786 P CB -0.092 31.610 31.700 0.003 0.000 0.787 787 T N -5.012 109.546 114.554 0.006 0.000 3.129 787 T HA 0.210 4.563 4.350 0.005 0.000 0.267 787 T C 0.489 175.194 174.700 0.009 0.000 1.018 787 T CA -0.459 61.645 62.100 0.007 0.000 0.903 787 T CB -0.827 68.045 68.868 0.007 0.000 1.067 787 T HN -0.108 nan 8.240 nan 0.000 0.549 788 N N 1.565 120.271 118.700 0.011 0.000 2.747 788 N HA -0.146 4.597 4.740 0.005 0.000 0.249 788 N C 0.244 175.765 175.510 0.019 0.000 1.107 788 N CA 1.084 54.144 53.050 0.015 0.000 0.707 788 N CB -1.361 37.133 38.487 0.013 0.000 1.054 788 N HN 0.727 nan 8.380 nan 0.000 0.555 789 E N -0.747 119.464 120.200 0.019 0.000 2.489 789 E HA 0.057 4.410 4.350 0.005 0.000 0.204 789 E C -0.493 176.121 176.600 0.023 0.000 1.006 789 E CA -0.191 56.220 56.400 0.019 0.000 0.936 789 E CB 0.414 30.122 29.700 0.014 0.000 1.002 789 E HN 0.272 nan 8.360 nan 0.000 0.488 790 D N 0.808 121.226 120.400 0.029 0.000 2.283 790 D HA 0.184 4.827 4.640 0.005 0.000 0.248 790 D C -0.637 175.695 176.300 0.053 0.000 1.072 790 D CA -0.389 53.634 54.000 0.038 0.000 0.929 790 D CB 1.616 42.442 40.800 0.043 0.000 1.182 790 D HN -0.062 nan 8.370 nan 0.000 0.433 791 L N 3.058 124.314 121.223 0.054 0.000 2.301 791 L HA 0.243 4.586 4.340 0.005 0.000 0.278 791 L C -1.289 175.633 176.870 0.086 0.000 1.022 791 L CA -0.841 54.036 54.840 0.061 0.000 0.854 791 L CB 0.401 42.476 42.059 0.027 0.000 1.226 791 L HN 0.235 nan 8.230 nan 0.000 0.429 792 Y N 5.819 126.123 120.300 0.008 0.000 2.465 792 Y HA 0.409 4.961 4.550 0.003 0.000 0.331 792 Y C -0.422 175.485 175.900 0.011 0.000 1.102 792 Y CA 0.128 58.233 58.100 0.009 0.000 1.358 792 Y CB 0.570 39.033 38.460 0.006 0.000 1.213 792 Y HN 0.657 nan 8.280 nan 0.000 0.525 793 I N 6.007 126.218 120.570 -0.599 0.000 2.647 793 I HA 0.613 4.786 4.170 0.005 0.000 0.295 793 I C -1.352 174.378 176.117 -0.646 0.000 1.078 793 I CA -0.363 60.665 61.300 -0.454 0.000 1.048 793 I CB 1.646 39.527 38.000 -0.199 0.000 1.239 793 I HN 0.728 nan 8.210 nan 0.000 0.421 794 S N 5.713 121.192 115.700 -0.369 0.000 2.541 794 S HA 0.649 5.122 4.470 0.005 0.000 0.271 794 S C -1.353 173.203 174.600 -0.073 0.000 1.133 794 S CA -0.692 57.377 58.200 -0.219 0.000 0.876 794 S CB 1.394 64.509 63.200 -0.142 0.000 1.105 794 S HN 0.700 nan 8.310 nan 0.000 0.470 795 C N 2.319 121.596 119.300 -0.038 0.000 2.408 795 C HA 0.843 5.306 4.460 0.005 0.000 0.321 795 C C -0.014 174.985 174.990 0.015 0.000 1.245 795 C CA -0.345 58.678 59.018 0.009 0.000 1.523 795 C CB 1.100 28.848 27.740 0.013 0.000 2.178 795 C HN 0.955 nan 8.230 nan 0.000 0.488 796 T N 4.703 119.280 114.554 0.037 0.000 2.786 796 T HA 0.544 4.897 4.350 0.005 0.000 0.283 796 T C -0.427 174.294 174.700 0.034 0.000 0.992 796 T CA -0.225 61.878 62.100 0.006 0.000 0.954 796 T CB 0.741 69.587 68.868 -0.036 0.000 0.934 796 T HN 0.562 nan 8.240 nan 0.000 0.440 797 M N 4.694 124.302 119.600 0.014 0.000 1.999 797 M HA 0.288 4.771 4.480 0.005 0.000 0.299 797 M C -2.171 174.130 176.300 0.002 0.000 0.900 797 M CA -2.077 53.256 55.300 0.054 0.000 0.904 797 M CB 2.441 35.073 32.600 0.054 0.000 1.477 797 M HN 0.228 nan 8.290 nan 0.000 0.403 798 P HA 0.007 nan 4.420 nan 0.000 0.241 798 P C 0.178 177.469 177.300 -0.015 0.000 1.191 798 P CA 0.614 63.659 63.100 -0.093 0.000 0.771 798 P CB 0.268 31.816 31.700 -0.252 0.000 0.929 799 S N -1.607 114.121 115.700 0.048 0.000 2.598 799 S HA 0.307 4.780 4.470 0.005 0.000 0.209 799 S C -0.204 174.443 174.600 0.077 0.000 1.029 799 S CA -0.593 57.644 58.200 0.062 0.000 1.172 799 S CB -1.270 61.984 63.200 0.091 0.000 1.427 799 S HN -0.115 nan 8.310 nan 0.000 0.418 800 I N 2.399 123.011 120.570 0.070 0.000 2.421 800 I HA 0.159 4.332 4.170 0.005 0.000 0.291 800 I C 0.150 176.334 176.117 0.112 0.000 1.089 800 I CA 0.244 61.607 61.300 0.106 0.000 1.354 800 I CB 0.425 38.478 38.000 0.088 0.000 1.413 800 I HN 0.402 nan 8.210 nan 0.000 0.513 801 E N 7.469 127.767 120.200 0.162 0.000 2.046 801 E HA 0.600 4.953 4.350 0.005 0.000 0.279 801 E C -0.674 175.955 176.600 0.049 0.000 0.989 801 E CA -0.128 56.336 56.400 0.106 0.000 0.798 801 E CB 1.509 31.277 29.700 0.114 0.000 1.086 801 E HN 0.464 nan 8.360 nan 0.000 0.399 802 I N 1.515 122.066 120.570 -0.031 0.000 3.093 802 I HA 0.724 4.897 4.170 0.005 0.000 0.308 802 I C -0.965 175.081 176.117 -0.118 0.000 1.303 802 I CA -0.533 60.684 61.300 -0.138 0.000 0.975 802 I CB 2.232 40.179 38.000 -0.088 0.000 1.286 802 I HN 0.562 nan 8.210 nan 0.000 0.459 803 G N 0.708 109.418 108.800 -0.151 0.000 2.667 803 G HA2 0.406 4.369 3.960 0.005 0.000 0.294 803 G HA3 0.406 4.369 3.960 0.005 0.000 0.294 803 G C -0.361 174.470 174.900 -0.116 0.000 1.467 803 G CA 0.258 45.287 45.100 -0.118 0.000 0.852 803 G HN 0.636 nan 8.290 nan 0.000 0.521 804 T N -2.367 112.130 114.554 -0.096 0.000 3.044 804 T HA 0.419 4.772 4.350 0.005 0.000 0.260 804 T C 0.426 175.087 174.700 -0.066 0.000 1.019 804 T CA 0.266 62.319 62.100 -0.078 0.000 0.921 804 T CB 0.315 69.145 68.868 -0.064 0.000 1.053 804 T HN 0.563 nan 8.240 nan 0.000 0.533 805 V N 0.933 120.804 119.914 -0.073 0.000 2.715 805 V HA 0.833 4.956 4.120 0.005 0.000 0.310 805 V C 0.839 176.903 176.094 -0.049 0.000 1.054 805 V CA -0.102 62.165 62.300 -0.055 0.000 0.928 805 V CB 0.731 32.522 31.823 -0.055 0.000 1.007 805 V HN 0.842 nan 8.190 nan 0.000 0.437 806 G N 1.817 110.598 108.800 -0.032 0.000 2.758 806 G HA2 0.421 4.384 3.960 0.005 0.000 0.686 806 G HA3 0.421 4.384 3.960 0.005 0.000 0.686 806 G C 0.460 175.344 174.900 -0.028 0.000 1.389 806 G CA -0.276 44.810 45.100 -0.024 0.000 0.845 806 G HN 2.385 nan 8.290 nan 0.000 0.572 807 G N -0.305 108.484 108.800 -0.017 0.000 2.574 807 G HA2 0.181 4.144 3.960 0.005 0.000 0.286 807 G HA3 0.181 4.144 3.960 0.005 0.000 0.286 807 G C 1.928 176.820 174.900 -0.013 0.000 1.212 807 G CA 1.867 46.958 45.100 -0.014 0.000 0.979 807 G HN 2.523 nan 8.290 nan 0.000 0.557 808 G N -0.553 108.237 108.800 -0.016 0.000 2.559 808 G HA2 0.180 4.143 3.960 0.005 0.000 0.216 808 G HA3 0.180 4.143 3.960 0.005 0.000 0.216 808 G C 1.813 176.701 174.900 -0.019 0.000 1.126 808 G CA 2.234 47.329 45.100 -0.008 0.000 0.778 808 G HN 1.957 nan 8.290 nan 0.000 0.543 809 T N -1.941 112.593 114.554 -0.034 0.000 3.160 809 T HA 0.021 4.374 4.350 0.005 0.000 0.257 809 T C 1.830 176.512 174.700 -0.029 0.000 1.147 809 T CA 0.623 62.700 62.100 -0.037 0.000 1.064 809 T CB -0.176 68.661 68.868 -0.051 0.000 0.949 809 T HN 0.118 nan 8.240 nan 0.000 0.526 810 N N 0.970 119.656 118.700 -0.023 0.000 2.409 810 N HA 0.172 4.915 4.740 0.005 0.000 0.179 810 N C 0.468 175.960 175.510 -0.031 0.000 1.032 810 N CA 0.244 53.280 53.050 -0.023 0.000 0.898 810 N CB -0.110 38.366 38.487 -0.018 0.000 0.971 810 N HN 0.502 nan 8.380 nan 0.000 0.441 811 L N 1.155 122.362 121.223 -0.027 0.000 2.397 811 L HA 0.169 4.512 4.340 0.005 0.000 0.271 811 L C 1.793 178.637 176.870 -0.042 0.000 1.148 811 L CA -0.333 54.483 54.840 -0.039 0.000 0.825 811 L CB 1.088 43.145 42.059 -0.003 0.000 1.117 811 L HN -0.068 nan 8.230 nan 0.000 0.456 812 L N 2.293 123.476 121.223 -0.067 0.000 2.109 812 L HA -0.057 4.286 4.340 0.005 0.000 0.207 812 L C -0.396 176.450 176.870 -0.039 0.000 1.086 812 L CA 1.023 55.828 54.840 -0.058 0.000 0.760 812 L CB -1.338 40.673 42.059 -0.080 0.000 0.910 812 L HN 0.583 nan 8.230 nan 0.000 0.437 813 P HA -0.158 nan 4.420 nan 0.000 0.216 813 P C 1.409 178.703 177.300 -0.009 0.000 1.153 813 P CA 1.083 64.174 63.100 -0.016 0.000 0.848 813 P CB 0.096 31.794 31.700 -0.003 0.000 0.787 814 Q N -0.439 119.357 119.800 -0.007 0.000 2.124 814 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 814 Q C 2.312 178.304 176.000 -0.014 0.000 0.977 814 Q CA 1.492 57.290 55.803 -0.008 0.000 0.850 814 Q CB -0.760 27.973 28.738 -0.008 0.000 0.901 814 Q HN 0.383 nan 8.270 nan 0.000 0.429 815 Q N -0.898 118.891 119.800 -0.018 0.000 2.224 815 Q HA -0.049 4.294 4.340 0.005 0.000 0.203 815 Q C 1.901 177.894 176.000 -0.011 0.000 0.970 815 Q CA 0.947 56.739 55.803 -0.018 0.000 0.865 815 Q CB -0.069 28.656 28.738 -0.022 0.000 0.922 815 Q HN 0.427 nan 8.270 nan 0.000 0.445 816 A N 0.022 122.836 122.820 -0.010 0.000 1.898 816 A HA -0.176 4.147 4.320 0.005 0.000 0.216 816 A C 2.232 179.817 177.584 0.003 0.000 1.181 816 A CA 1.130 53.165 52.037 -0.004 0.000 0.620 816 A CB -0.781 18.215 19.000 -0.006 0.000 0.819 816 A HN 0.471 nan 8.150 nan 0.000 0.442 817 C N -0.793 118.509 119.300 0.003 0.000 2.435 817 C HA 0.031 4.494 4.460 0.005 0.000 0.279 817 C C 2.610 177.606 174.990 0.011 0.000 1.321 817 C CA 0.825 59.849 59.018 0.009 0.000 1.752 817 C CB -1.448 26.296 27.740 0.008 0.000 1.959 817 C HN 0.612 nan 8.230 nan 0.000 0.500 818 L N 0.026 121.249 121.223 0.001 0.000 2.109 818 L HA -0.176 4.167 4.340 0.005 0.000 0.207 818 L C 2.757 179.636 176.870 0.014 0.000 1.086 818 L CA 1.367 56.207 54.840 -0.000 0.000 0.760 818 L CB -0.690 41.360 42.059 -0.015 0.000 0.910 818 L HN 0.410 nan 8.230 nan 0.000 0.437 819 Q N -0.529 119.278 119.800 0.013 0.000 2.170 819 Q HA -0.202 4.141 4.340 0.005 0.000 0.203 819 Q C 2.346 178.365 176.000 0.032 0.000 0.976 819 Q CA 1.367 57.181 55.803 0.018 0.000 0.858 819 Q CB -0.096 28.647 28.738 0.009 0.000 0.907 819 Q HN 0.530 nan 8.270 nan 0.000 0.433 820 M N -0.009 119.612 119.600 0.035 0.000 2.144 820 M HA -0.219 4.264 4.480 0.005 0.000 0.260 820 M C 1.685 178.039 176.300 0.089 0.000 1.067 820 M CA 1.467 56.797 55.300 0.050 0.000 1.095 820 M CB -0.139 32.489 32.600 0.047 0.000 1.365 820 M HN 0.224 nan 8.290 nan 0.000 0.406 821 L N -1.175 120.112 121.223 0.106 0.000 2.567 821 L HA 0.203 4.546 4.340 0.005 0.000 0.225 821 L C 1.247 178.238 176.870 0.201 0.000 1.119 821 L CA 0.126 55.084 54.840 0.196 0.000 0.871 821 L CB -0.245 41.877 42.059 0.105 0.000 1.036 821 L HN 0.578 nan 8.230 nan 0.000 0.459 822 G N 0.879 109.745 108.800 0.109 0.000 2.176 822 G HA2 -0.261 3.702 3.960 0.005 0.000 0.252 822 G HA3 -0.261 3.702 3.960 0.005 0.000 0.252 822 G C 0.614 175.556 174.900 0.070 0.000 1.024 822 G CA 0.439 45.590 45.100 0.085 0.000 0.755 822 G HN 0.359 nan 8.290 nan 0.000 0.507 823 V N -3.379 116.564 119.914 0.047 0.000 3.432 823 V HA 0.466 4.589 4.120 0.005 0.000 0.298 823 V C 0.820 176.912 176.094 -0.003 0.000 1.464 823 V CA 0.583 62.893 62.300 0.018 0.000 1.046 823 V CB 0.813 32.634 31.823 -0.003 0.000 0.887 823 V HN 0.430 nan 8.190 nan 0.000 0.441 824 Q N 2.040 121.841 119.800 0.001 0.000 2.337 824 Q HA 0.439 4.782 4.340 0.005 0.000 0.270 824 Q C 0.782 176.774 176.000 -0.013 0.000 1.002 824 Q CA 1.803 57.600 55.803 -0.010 0.000 0.888 824 Q CB 0.899 29.634 28.738 -0.005 0.000 1.222 824 Q HN 1.108 nan 8.270 nan 0.000 0.400 825 G N 2.405 111.192 108.800 -0.021 0.000 2.697 825 G HA2 -0.179 3.784 3.960 0.005 0.000 0.240 825 G HA3 -0.179 3.784 3.960 0.005 0.000 0.240 825 G C -0.601 174.284 174.900 -0.025 0.000 1.346 825 G CA -0.216 44.872 45.100 -0.020 0.000 0.887 825 G HN 1.044 nan 8.290 nan 0.000 0.569 826 A N -1.211 121.599 122.820 -0.017 0.000 2.340 826 A HA 0.555 4.878 4.320 0.005 0.000 0.268 826 A C 0.773 178.356 177.584 -0.002 0.000 1.100 826 A CA 0.700 52.724 52.037 -0.020 0.000 0.803 826 A CB 0.858 19.862 19.000 0.006 0.000 1.043 826 A HN 2.263 nan 8.150 nan 0.000 0.488 827 C N 2.802 122.099 119.300 -0.005 0.000 2.325 827 C HA 0.460 4.923 4.460 0.005 0.000 0.347 827 C C 1.420 176.431 174.990 0.035 0.000 1.263 827 C CA -0.701 58.325 59.018 0.012 0.000 1.806 827 C CB -0.991 26.753 27.740 0.006 0.000 2.405 827 C HN 1.015 nan 8.230 nan 0.000 0.537 828 K N 2.692 123.115 120.400 0.038 0.000 2.001 828 K HA -0.099 4.224 4.320 0.005 0.000 0.208 828 K C 1.358 177.991 176.600 0.055 0.000 1.048 828 K CA 2.445 58.763 56.287 0.051 0.000 0.932 828 K CB -0.065 32.457 32.500 0.038 0.000 0.715 828 K HN 0.877 nan 8.250 nan 0.000 0.437 829 D N -0.886 119.539 120.400 0.041 0.000 2.289 829 D HA -0.084 4.559 4.640 0.005 0.000 0.207 829 D C 0.237 176.563 176.300 0.043 0.000 0.966 829 D CA 0.493 54.516 54.000 0.039 0.000 0.868 829 D CB 0.048 40.865 40.800 0.029 0.000 0.943 829 D HN -0.025 nan 8.370 nan 0.000 0.514 830 N N 0.279 119.005 118.700 0.044 0.000 2.707 830 N HA 0.222 4.965 4.740 0.005 0.000 0.249 830 N C -2.978 172.556 175.510 0.040 0.000 1.299 830 N CA -1.943 51.132 53.050 0.042 0.000 0.769 830 N CB 0.931 39.436 38.487 0.030 0.000 1.236 830 N HN -0.201 nan 8.380 nan 0.000 0.524 831 P HA 0.195 nan 4.420 nan 0.000 0.263 831 P C 0.806 178.095 177.300 -0.019 0.000 1.195 831 P CA 0.853 63.979 63.100 0.044 0.000 0.762 831 P CB 0.509 32.319 31.700 0.184 0.000 0.799 832 G N 2.965 111.716 108.800 -0.081 0.000 2.194 832 G HA2 -0.266 3.697 3.960 0.005 0.000 0.236 832 G HA3 -0.266 3.697 3.960 0.005 0.000 0.236 832 G C 1.086 175.959 174.900 -0.045 0.000 0.987 832 G CA 0.385 45.435 45.100 -0.083 0.000 0.635 832 G HN 0.519 nan 8.290 nan 0.000 0.520 833 E N 1.136 121.321 120.200 -0.024 0.000 2.150 833 E HA -0.007 4.346 4.350 0.005 0.000 0.193 833 E C 2.223 178.815 176.600 -0.013 0.000 0.985 833 E CA 1.767 58.162 56.400 -0.008 0.000 0.814 833 E CB -0.264 29.440 29.700 0.008 0.000 0.752 833 E HN 0.473 nan 8.360 nan 0.000 0.466 834 N N 0.193 118.879 118.700 -0.023 0.000 2.142 834 N HA -0.074 4.669 4.740 0.005 0.000 0.186 834 N C 1.567 177.052 175.510 -0.043 0.000 1.023 834 N CA 1.527 54.562 53.050 -0.025 0.000 0.852 834 N CB -0.565 37.906 38.487 -0.027 0.000 0.998 834 N HN 0.287 nan 8.380 nan 0.000 0.424 835 A N 1.353 124.138 122.820 -0.059 0.000 1.902 835 A HA -0.078 4.245 4.320 0.005 0.000 0.217 835 A C 2.257 179.810 177.584 -0.052 0.000 1.181 835 A CA 1.050 53.047 52.037 -0.066 0.000 0.623 835 A CB -0.374 18.578 19.000 -0.079 0.000 0.818 835 A HN 0.194 nan 8.150 nan 0.000 0.443 836 R N -1.204 119.271 120.500 -0.042 0.000 2.096 836 R HA -0.168 4.175 4.340 0.005 0.000 0.235 836 R C 2.488 178.765 176.300 -0.040 0.000 1.127 836 R CA 1.673 57.754 56.100 -0.032 0.000 0.968 836 R CB -0.201 30.088 30.300 -0.019 0.000 0.861 836 R HN 0.634 nan 8.270 nan 0.000 0.440 837 Q N 0.820 120.596 119.800 -0.040 0.000 2.119 837 Q HA -0.124 4.220 4.340 0.005 0.000 0.201 837 Q C 1.842 177.765 176.000 -0.129 0.000 0.972 837 Q CA 1.220 56.986 55.803 -0.061 0.000 0.847 837 Q CB -0.213 28.517 28.738 -0.014 0.000 0.903 837 Q HN 0.205 nan 8.270 nan 0.000 0.433 838 L N 0.031 121.194 121.223 -0.100 0.000 2.083 838 L HA 0.037 4.380 4.340 0.005 0.000 0.209 838 L C 2.007 178.825 176.870 -0.087 0.000 1.083 838 L CA 2.093 56.868 54.840 -0.109 0.000 0.752 838 L CB -0.979 41.032 42.059 -0.080 0.000 0.899 838 L HN 0.256 nan 8.230 nan 0.000 0.433 839 A N -0.766 122.019 122.820 -0.058 0.000 1.968 839 A HA -0.148 4.175 4.320 0.005 0.000 0.217 839 A C 2.416 179.972 177.584 -0.046 0.000 1.169 839 A CA 1.312 53.333 52.037 -0.025 0.000 0.638 839 A CB -0.445 18.549 19.000 -0.011 0.000 0.812 839 A HN 0.458 nan 8.150 nan 0.000 0.446 840 R N -0.662 119.792 120.500 -0.077 0.000 2.092 840 R HA 0.022 4.365 4.340 0.005 0.000 0.231 840 R C 1.848 178.064 176.300 -0.139 0.000 1.119 840 R CA 1.395 57.443 56.100 -0.087 0.000 0.970 840 R CB -0.384 29.870 30.300 -0.077 0.000 0.864 840 R HN 0.561 nan 8.270 nan 0.000 0.440 841 I N 0.016 120.447 120.570 -0.232 0.000 2.315 841 I HA -0.231 3.942 4.170 0.005 0.000 0.248 841 I C 2.137 178.167 176.117 -0.145 0.000 1.117 841 I CA 0.936 62.055 61.300 -0.302 0.000 1.404 841 I CB -0.100 37.619 38.000 -0.469 0.000 1.071 841 I HN -0.042 nan 8.210 nan 0.000 0.419 842 V N -0.148 119.716 119.914 -0.085 0.000 2.343 842 V HA -0.335 3.788 4.120 0.005 0.000 0.247 842 V C 2.511 178.584 176.094 -0.034 0.000 1.051 842 V CA 1.886 64.169 62.300 -0.029 0.000 1.036 842 V CB -0.439 31.409 31.823 0.041 0.000 0.654 842 V HN 0.644 nan 8.190 nan 0.000 0.451 843 C N 0.706 119.985 119.300 -0.034 0.000 2.450 843 C HA 0.027 4.490 4.460 0.005 0.000 0.279 843 C C 2.861 177.835 174.990 -0.027 0.000 1.335 843 C CA 0.776 59.780 59.018 -0.024 0.000 1.749 843 C CB -1.449 26.280 27.740 -0.018 0.000 1.963 843 C HN 0.633 nan 8.230 nan 0.000 0.501 844 G N -0.643 108.134 108.800 -0.040 0.000 2.403 844 G HA2 -0.082 3.881 3.960 0.005 0.000 0.216 844 G HA3 -0.082 3.881 3.960 0.005 0.000 0.216 844 G C 1.771 176.659 174.900 -0.020 0.000 1.154 844 G CA 1.450 46.533 45.100 -0.028 0.000 0.784 844 G HN 0.520 nan 8.290 nan 0.000 0.538 845 T N 0.842 115.377 114.554 -0.031 0.000 2.857 845 T HA -0.048 4.305 4.350 0.005 0.000 0.266 845 T C 2.532 177.215 174.700 -0.028 0.000 1.048 845 T CA 0.885 62.970 62.100 -0.024 0.000 1.139 845 T CB -0.090 68.758 68.868 -0.033 0.000 0.874 845 T HN 0.044 nan 8.240 nan 0.000 0.455 846 V N 1.703 121.596 119.914 -0.034 0.000 2.343 846 V HA -0.188 3.935 4.120 0.005 0.000 0.247 846 V C 2.432 178.528 176.094 0.004 0.000 1.051 846 V CA 1.756 64.038 62.300 -0.029 0.000 1.036 846 V CB -0.529 31.279 31.823 -0.025 0.000 0.654 846 V HN 0.485 nan 8.190 nan 0.000 0.451 847 M N -0.401 119.198 119.600 -0.001 0.000 2.175 847 M HA -0.130 4.353 4.480 0.005 0.000 0.264 847 M C 2.104 178.409 176.300 0.009 0.000 1.063 847 M CA 1.957 57.257 55.300 -0.000 0.000 1.119 847 M CB -0.226 32.361 32.600 -0.022 0.000 1.377 847 M HN 0.362 nan 8.290 nan 0.000 0.415 848 A N -0.024 122.803 122.820 0.011 0.000 1.898 848 A HA -0.029 4.294 4.320 0.005 0.000 0.216 848 A C 2.242 179.854 177.584 0.047 0.000 1.181 848 A CA 1.724 53.773 52.037 0.021 0.000 0.620 848 A CB -1.570 17.440 19.000 0.018 0.000 0.819 848 A HN 0.603 nan 8.150 nan 0.000 0.442 849 G N -0.452 108.383 108.800 0.059 0.000 2.418 849 G HA2 -0.189 3.774 3.960 0.005 0.000 0.217 849 G HA3 -0.189 3.774 3.960 0.005 0.000 0.217 849 G C 1.394 176.450 174.900 0.259 0.000 1.158 849 G CA 0.973 46.168 45.100 0.158 0.000 0.771 849 G HN 0.485 nan 8.290 nan 0.000 0.545 850 E N 0.355 120.645 120.200 0.150 0.000 2.072 850 E HA -0.013 4.341 4.350 0.005 0.000 0.191 850 E C 2.640 179.262 176.600 0.036 0.000 0.985 850 E CA 0.236 56.693 56.400 0.095 0.000 0.801 850 E CB -0.372 29.366 29.700 0.062 0.000 0.750 850 E HN 0.395 nan 8.360 nan 0.000 0.452 851 L N 0.590 121.831 121.223 0.029 0.000 2.012 851 L HA -0.213 4.130 4.340 0.005 0.000 0.210 851 L C 2.695 179.570 176.870 0.008 0.000 1.073 851 L CA 1.309 56.154 54.840 0.009 0.000 0.748 851 L CB -0.335 41.728 42.059 0.005 0.000 0.891 851 L HN 0.130 nan 8.230 nan 0.000 0.431 852 S N -0.363 115.353 115.700 0.025 0.000 2.335 852 S HA -0.173 4.300 4.470 0.005 0.000 0.217 852 S C 1.838 176.432 174.600 -0.010 0.000 1.032 852 S CA 1.204 59.415 58.200 0.018 0.000 0.985 852 S CB -0.245 62.981 63.200 0.042 0.000 0.896 852 S HN 0.279 nan 8.310 nan 0.000 0.445 853 L N 1.894 123.094 121.223 -0.037 0.000 2.042 853 L HA -0.002 4.341 4.340 0.005 0.000 0.210 853 L C 2.203 179.007 176.870 -0.110 0.000 1.076 853 L CA 1.908 56.661 54.840 -0.145 0.000 0.749 853 L CB -0.707 41.076 42.059 -0.460 0.000 0.893 853 L HN 0.327 nan 8.230 nan 0.000 0.432 854 M N -0.929 118.624 119.600 -0.077 0.000 2.175 854 M HA -0.084 4.399 4.480 0.005 0.000 0.264 854 M C 2.386 178.668 176.300 -0.030 0.000 1.063 854 M CA 1.566 56.837 55.300 -0.050 0.000 1.119 854 M CB -1.615 30.967 32.600 -0.029 0.000 1.377 854 M HN 0.431 nan 8.290 nan 0.000 0.415 855 A N 0.372 123.178 122.820 -0.023 0.000 1.902 855 A HA 0.019 4.342 4.320 0.005 0.000 0.217 855 A C 2.437 180.011 177.584 -0.017 0.000 1.181 855 A CA 2.020 54.048 52.037 -0.015 0.000 0.623 855 A CB -0.837 18.157 19.000 -0.010 0.000 0.818 855 A HN 0.467 nan 8.150 nan 0.000 0.443 856 A N -0.493 122.313 122.820 -0.023 0.000 1.930 856 A HA 0.035 4.358 4.320 0.005 0.000 0.217 856 A C 2.105 179.681 177.584 -0.012 0.000 1.175 856 A CA 1.376 53.402 52.037 -0.020 0.000 0.627 856 A CB -0.502 18.484 19.000 -0.024 0.000 0.815 856 A HN 0.461 nan 8.150 nan 0.000 0.443 857 L N -1.049 120.160 121.223 -0.024 0.000 2.217 857 L HA -0.068 4.275 4.340 0.005 0.000 0.211 857 L C 2.831 179.696 176.870 -0.008 0.000 1.107 857 L CA 0.748 55.577 54.840 -0.019 0.000 0.783 857 L CB -0.279 41.758 42.059 -0.036 0.000 0.919 857 L HN 0.415 nan 8.230 nan 0.000 0.442 858 A N -0.301 122.514 122.820 -0.008 0.000 2.119 858 A HA 0.085 4.408 4.320 0.005 0.000 0.216 858 A C 2.426 180.012 177.584 0.004 0.000 1.152 858 A CA 1.171 53.207 52.037 -0.002 0.000 0.708 858 A CB -0.303 18.696 19.000 -0.003 0.000 0.805 858 A HN 0.354 nan 8.150 nan 0.000 0.460 859 A N -1.069 121.754 122.820 0.006 0.000 1.855 859 A HA 0.457 4.780 4.320 0.005 0.000 0.213 859 A C 1.635 179.236 177.584 0.027 0.000 1.195 859 A CA 1.893 53.937 52.037 0.012 0.000 0.610 859 A CB -0.742 18.261 19.000 0.005 0.000 0.837 859 A HN 1.906 nan 8.150 nan 0.000 0.444 860 G N -3.092 105.732 108.800 0.041 0.000 2.255 860 G HA2 0.265 4.228 3.960 0.005 0.000 0.216 860 G HA3 0.265 4.228 3.960 0.005 0.000 0.216 860 G C -0.031 174.945 174.900 0.127 0.000 1.307 860 G CA 0.253 45.389 45.100 0.059 0.000 1.162 860 G HN 1.444 nan 8.290 nan 0.000 0.494 861 H N 0.000 119.065 119.070 -0.009 0.000 2.539 861 H HA 0.000 4.559 4.556 0.005 0.000 0.296 861 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 861 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496