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 3ccz_1_B DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILXXXXXXAK FLSDAEIIQL VNAKXXXXXX XXXLIETHER 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 VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.606 176.600 0.010 0.000 1.382 441 E CA 0.000 56.405 56.400 0.009 0.000 0.976 441 E CB 0.000 29.706 29.700 0.010 0.000 0.812 442 P HA 0.155 nan 4.420 nan 0.000 0.265 442 P C -0.243 177.061 177.300 0.006 0.000 1.222 442 P CA 0.464 63.568 63.100 0.007 0.000 0.767 442 P CB 0.373 32.075 31.700 0.004 0.000 0.801 443 R N 4.066 124.570 120.500 0.008 0.000 2.577 443 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 443 R C -2.001 174.301 176.300 0.003 0.000 1.084 443 R CA -1.618 54.485 56.100 0.006 0.000 1.163 443 R CB -0.367 29.938 30.300 0.008 0.000 1.100 443 R HN 0.337 nan 8.270 nan 0.000 0.547 444 P HA 0.036 nan 4.420 nan 0.000 0.271 444 P C -0.172 177.128 177.300 -0.000 0.000 1.244 444 P CA -0.168 62.932 63.100 -0.000 0.000 0.793 444 P CB 0.514 32.213 31.700 -0.002 0.000 0.984 445 N N -0.259 118.440 118.700 -0.001 0.000 2.244 445 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 445 N C 1.413 176.922 175.510 -0.002 0.000 1.016 445 N CA 1.061 54.111 53.050 -0.001 0.000 0.866 445 N CB -0.035 38.451 38.487 -0.002 0.000 0.980 445 N HN 0.437 nan 8.380 nan 0.000 0.430 446 E N 0.036 120.234 120.200 -0.003 0.000 2.072 446 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 446 E C 1.473 178.069 176.600 -0.007 0.000 0.982 446 E CA 0.811 57.208 56.400 -0.005 0.000 0.803 446 E CB 0.086 29.782 29.700 -0.006 0.000 0.755 446 E HN 0.455 nan 8.360 nan 0.000 0.453 447 E N -0.215 119.981 120.200 -0.007 0.000 2.208 447 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 447 E C 2.071 178.666 176.600 -0.007 0.000 0.988 447 E CA 0.614 57.008 56.400 -0.009 0.000 0.828 447 E CB 0.013 29.708 29.700 -0.008 0.000 0.763 447 E HN 0.322 nan 8.360 nan 0.000 0.478 448 C N 0.569 119.869 119.300 -0.000 0.000 2.450 448 C HA 0.009 4.469 4.460 -0.000 0.000 0.279 448 C C 2.553 177.547 174.990 0.007 0.000 1.335 448 C CA 0.190 59.212 59.018 0.007 0.000 1.749 448 C CB -0.751 26.995 27.740 0.010 0.000 1.963 448 C HN 0.371 nan 8.230 nan 0.000 0.501 449 L N 1.099 122.323 121.223 0.001 0.000 2.131 449 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 449 L C 2.884 179.752 176.870 -0.004 0.000 1.087 449 L CA 1.589 56.429 54.840 0.001 0.000 0.767 449 L CB -0.719 41.339 42.059 -0.002 0.000 0.917 449 L HN 0.478 nan 8.230 nan 0.000 0.441 450 Q N 0.235 120.028 119.800 -0.013 0.000 2.224 450 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 450 Q C 1.972 177.950 176.000 -0.036 0.000 0.970 450 Q CA 1.622 57.411 55.803 -0.023 0.000 0.865 450 Q CB -0.346 28.375 28.738 -0.029 0.000 0.922 450 Q HN 0.477 nan 8.270 nan 0.000 0.445 451 I N 0.273 120.822 120.570 -0.035 0.000 2.333 451 I HA -0.082 4.087 4.170 -0.000 0.000 0.246 451 I C 1.451 177.569 176.117 0.001 0.000 1.106 451 I CA 0.137 61.404 61.300 -0.054 0.000 1.411 451 I CB -0.091 37.885 38.000 -0.040 0.000 1.082 451 I HN 0.301 nan 8.210 nan 0.000 0.420 460 K N -0.510 119.864 120.400 -0.042 0.000 2.097 460 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 460 K C 1.481 177.962 176.600 -0.198 0.000 1.050 460 K CA 1.798 57.980 56.287 -0.175 0.000 0.938 460 K CB -0.273 32.028 32.500 -0.332 0.000 0.718 460 K HN 0.446 nan 8.250 nan 0.000 0.442 461 F N 1.304 121.259 119.950 0.009 0.000 2.206 461 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 461 F C 1.067 176.871 175.800 0.006 0.000 1.090 461 F CA 0.298 58.302 58.000 0.007 0.000 1.323 461 F CB -0.135 38.868 39.000 0.006 0.000 1.028 461 F HN -0.115 nan 8.300 nan 0.000 0.492 462 L N 0.022 121.355 121.223 0.183 0.000 2.466 462 L HA 0.189 4.529 4.340 -0.000 0.000 0.257 462 L C 0.845 177.750 176.870 0.058 0.000 1.189 462 L CA -0.578 54.323 54.840 0.102 0.000 0.813 462 L CB 0.526 42.632 42.059 0.080 0.000 1.118 462 L HN 0.045 nan 8.230 nan 0.000 0.471 463 S N -1.310 114.416 115.700 0.042 0.000 2.758 463 S HA 0.253 4.723 4.470 -0.000 0.000 0.292 463 S C 0.266 174.877 174.600 0.018 0.000 1.131 463 S CA -0.693 57.523 58.200 0.026 0.000 0.997 463 S CB 1.451 64.665 63.200 0.024 0.000 1.111 463 S HN 0.580 nan 8.310 nan 0.000 0.552 464 D N 0.862 121.270 120.400 0.012 0.000 2.144 464 D HA 0.115 4.755 4.640 -0.000 0.000 0.200 464 D C 2.093 178.394 176.300 0.001 0.000 0.978 464 D CA 1.641 55.644 54.000 0.006 0.000 0.833 464 D CB -0.535 40.268 40.800 0.005 0.000 0.961 464 D HN 0.654 nan 8.370 nan 0.000 0.470 465 A N 0.547 123.370 122.820 0.003 0.000 1.969 465 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 465 A C 1.956 179.541 177.584 0.002 0.000 1.169 465 A CA 1.224 53.262 52.037 0.001 0.000 0.635 465 A CB -0.399 18.602 19.000 0.002 0.000 0.810 465 A HN 0.164 nan 8.150 nan 0.000 0.445 466 E N -0.389 119.816 120.200 0.008 0.000 2.152 466 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 466 E C 1.716 178.320 176.600 0.007 0.000 0.983 466 E CA 0.946 57.352 56.400 0.010 0.000 0.818 466 E CB -0.204 29.507 29.700 0.018 0.000 0.758 466 E HN 0.700 nan 8.360 nan 0.000 0.467 467 I N 0.750 121.323 120.570 0.006 0.000 2.394 467 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 467 I C 2.117 178.230 176.117 -0.006 0.000 1.136 467 I CA 0.885 62.186 61.300 0.002 0.000 1.425 467 I CB -0.086 37.914 38.000 0.000 0.000 1.079 467 I HN 0.092 nan 8.210 nan 0.000 0.425 468 I N 0.220 120.785 120.570 -0.009 0.000 2.286 468 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 468 I C 2.626 178.737 176.117 -0.011 0.000 1.115 468 I CA 1.321 62.613 61.300 -0.014 0.000 1.392 468 I CB -0.306 37.684 38.000 -0.016 0.000 1.065 468 I HN 0.307 nan 8.210 nan 0.000 0.418 469 Q N 0.532 120.328 119.800 -0.007 0.000 2.167 469 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 469 Q C 2.197 178.194 176.000 -0.005 0.000 0.970 469 Q CA 1.275 57.075 55.803 -0.005 0.000 0.855 469 Q CB 0.133 28.869 28.738 -0.002 0.000 0.911 469 Q HN 0.366 nan 8.270 nan 0.000 0.438 470 L N -0.704 120.517 121.223 -0.004 0.000 2.141 470 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 470 L C 2.110 178.976 176.870 -0.007 0.000 1.094 470 L CA 0.983 55.821 54.840 -0.004 0.000 0.763 470 L CB -0.342 41.716 42.059 -0.001 0.000 0.908 470 L HN 0.085 nan 8.230 nan 0.000 0.437 471 V N -0.589 119.319 119.914 -0.010 0.000 2.379 471 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 471 V C 1.840 177.927 176.094 -0.012 0.000 1.044 471 V CA 1.896 64.189 62.300 -0.013 0.000 1.036 471 V CB -0.733 31.079 31.823 -0.018 0.000 0.664 471 V HN 0.509 nan 8.190 nan 0.000 0.453 472 N N 0.435 119.128 118.700 -0.011 0.000 2.459 472 N HA 0.017 4.756 4.740 -0.000 0.000 0.181 472 N C 1.681 177.186 175.510 -0.008 0.000 1.046 472 N CA 0.895 53.939 53.050 -0.010 0.000 0.904 472 N CB -0.211 38.269 38.487 -0.011 0.000 0.964 472 N HN 0.472 nan 8.380 nan 0.000 0.444 473 A N 0.803 123.619 122.820 -0.007 0.000 2.066 473 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 473 A C 0.415 177.996 177.584 -0.006 0.000 1.157 473 A CA 0.593 52.626 52.037 -0.006 0.000 0.670 473 A CB 0.075 19.072 19.000 -0.005 0.000 0.804 473 A HN 0.039 nan 8.150 nan 0.000 0.453 485 I N 0.950 121.514 120.570 -0.009 0.000 2.612 485 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 485 I C 1.327 177.458 176.117 0.023 0.000 1.011 485 I CA 0.046 61.345 61.300 -0.001 0.000 1.326 485 I CB 1.050 39.037 38.000 -0.022 0.000 1.427 485 I HN 0.317 nan 8.210 nan 0.000 0.537 486 E N 2.168 122.386 120.200 0.029 0.000 2.016 486 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 486 E C 0.512 177.163 176.600 0.084 0.000 0.985 486 E CA 1.089 57.513 56.400 0.039 0.000 0.802 486 E CB -0.159 29.547 29.700 0.009 0.000 0.762 486 E HN 0.818 nan 8.360 nan 0.000 0.448 487 T N -1.754 112.856 114.554 0.094 0.000 2.945 487 T HA 0.290 4.640 4.350 -0.000 0.000 0.286 487 T C 0.275 175.108 174.700 0.222 0.000 1.025 487 T CA -0.734 61.459 62.100 0.155 0.000 1.039 487 T CB 1.267 70.196 68.868 0.103 0.000 1.068 487 T HN -0.053 nan 8.240 nan 0.000 0.497 488 H N -0.140 118.960 119.070 0.051 0.000 2.428 488 H HA 0.132 4.688 4.556 -0.000 0.000 0.296 488 H C 2.089 177.413 175.328 -0.007 0.000 1.062 488 H CA 1.507 57.578 56.048 0.038 0.000 1.350 488 H CB 0.075 29.901 29.762 0.107 0.000 1.403 488 H HN 0.851 nan 8.280 nan 0.000 0.533 489 E N 0.737 121.070 120.200 0.221 0.000 2.106 489 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 489 E C 2.259 178.947 176.600 0.147 0.000 0.984 489 E CA 0.535 57.058 56.400 0.205 0.000 0.806 489 E CB 0.163 30.029 29.700 0.275 0.000 0.750 489 E HN 0.305 nan 8.360 nan 0.000 0.458 490 R N -0.283 120.283 120.500 0.109 0.000 2.092 490 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 490 R C 2.286 178.593 176.300 0.011 0.000 1.119 490 R CA 1.433 57.578 56.100 0.074 0.000 0.970 490 R CB -0.426 29.907 30.300 0.054 0.000 0.864 490 R HN 0.190 nan 8.270 nan 0.000 0.440 491 G N -0.242 108.541 108.800 -0.028 0.000 2.432 491 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 491 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 491 G C 1.311 176.136 174.900 -0.124 0.000 1.135 491 G CA 0.820 45.868 45.100 -0.085 0.000 0.767 491 G HN 0.227 nan 8.290 nan 0.000 0.550 492 V N 0.613 120.431 119.914 -0.160 0.000 2.453 492 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 492 V C 2.969 178.920 176.094 -0.238 0.000 1.048 492 V CA 2.016 64.185 62.300 -0.217 0.000 1.049 492 V CB -0.063 31.577 31.823 -0.305 0.000 0.672 492 V HN 0.473 nan 8.190 nan 0.000 0.457 493 S N -0.186 115.413 115.700 -0.168 0.000 2.383 493 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 493 S C 1.939 176.441 174.600 -0.163 0.000 1.026 493 S CA 1.189 59.251 58.200 -0.229 0.000 0.981 493 S CB -0.184 63.020 63.200 0.007 0.000 0.818 493 S HN 0.414 nan 8.310 nan 0.000 0.472 494 I N 1.450 121.959 120.570 -0.103 0.000 2.353 494 I HA -0.011 4.159 4.170 -0.000 0.000 0.248 494 I C 2.563 178.623 176.117 -0.094 0.000 1.119 494 I CA 1.076 62.328 61.300 -0.080 0.000 1.417 494 I CB -1.179 36.788 38.000 -0.054 0.000 1.078 494 I HN 0.361 nan 8.210 nan 0.000 0.421 495 R N 0.896 121.327 120.500 -0.114 0.000 2.148 495 R HA -0.105 4.234 4.340 -0.000 0.000 0.227 495 R C 2.374 178.601 176.300 -0.121 0.000 1.103 495 R CA 1.045 57.081 56.100 -0.108 0.000 0.983 495 R CB 0.041 30.274 30.300 -0.111 0.000 0.874 495 R HN 0.239 nan 8.270 nan 0.000 0.451 496 R N -0.436 119.962 120.500 -0.171 0.000 2.119 496 R HA -0.048 4.292 4.340 -0.000 0.000 0.222 496 R C 2.286 178.506 176.300 -0.135 0.000 1.088 496 R CA 1.358 57.348 56.100 -0.185 0.000 0.984 496 R CB 0.023 30.136 30.300 -0.311 0.000 0.884 496 R HN 0.323 nan 8.270 nan 0.000 0.447 497 Q N 0.220 119.949 119.800 -0.119 0.000 2.123 497 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 497 Q C 2.060 178.023 176.000 -0.062 0.000 0.966 497 Q CA 1.002 56.756 55.803 -0.082 0.000 0.845 497 Q CB 0.071 28.768 28.738 -0.068 0.000 0.907 497 Q HN 0.302 nan 8.270 nan 0.000 0.439 498 L N 0.109 121.295 121.223 -0.062 0.000 2.093 498 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 498 L C 2.240 179.082 176.870 -0.046 0.000 1.085 498 L CA 0.510 55.321 54.840 -0.048 0.000 0.755 498 L CB -0.311 41.720 42.059 -0.046 0.000 0.904 498 L HN 0.241 nan 8.230 nan 0.000 0.435 499 L N -0.998 120.192 121.223 -0.056 0.000 2.156 499 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 499 L C 2.505 179.348 176.870 -0.045 0.000 1.095 499 L CA 1.569 56.379 54.840 -0.050 0.000 0.770 499 L CB -0.380 41.643 42.059 -0.060 0.000 0.914 499 L HN 0.066 nan 8.230 nan 0.000 0.439 500 S N -0.517 115.152 115.700 -0.052 0.000 2.402 500 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 500 S C 1.852 176.432 174.600 -0.033 0.000 1.021 500 S CA 1.137 59.311 58.200 -0.045 0.000 0.974 500 S CB -0.188 62.980 63.200 -0.052 0.000 0.800 500 S HN 0.466 nan 8.310 nan 0.000 0.484 501 K N 1.167 121.548 120.400 -0.032 0.000 2.148 501 K HA -0.007 4.312 4.320 -0.000 0.000 0.204 501 K C 1.929 178.516 176.600 -0.021 0.000 1.050 501 K CA 0.891 57.163 56.287 -0.025 0.000 0.942 501 K CB -0.061 32.425 32.500 -0.024 0.000 0.724 501 K HN 0.268 nan 8.250 nan 0.000 0.446 502 K N 0.600 120.987 120.400 -0.023 0.000 2.217 502 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 502 K C 0.658 177.248 176.600 -0.017 0.000 1.051 502 K CA 0.405 56.680 56.287 -0.019 0.000 0.952 502 K CB -0.025 32.462 32.500 -0.020 0.000 0.736 502 K HN 0.051 nan 8.250 nan 0.000 0.453 503 L N 1.050 122.262 121.223 -0.019 0.000 2.436 503 L HA 0.007 4.347 4.340 -0.000 0.000 0.265 503 L C 1.769 178.631 176.870 -0.012 0.000 1.168 503 L CA -0.337 54.493 54.840 -0.015 0.000 0.815 503 L CB 1.183 43.231 42.059 -0.018 0.000 1.109 503 L HN 0.119 nan 8.230 nan 0.000 0.462 504 S N -0.515 115.179 115.700 -0.009 0.000 2.406 504 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 504 S C 0.715 175.312 174.600 -0.006 0.000 1.020 504 S CA 0.567 58.763 58.200 -0.007 0.000 0.965 504 S CB 0.029 63.226 63.200 -0.005 0.000 0.798 504 S HN 0.598 nan 8.310 nan 0.000 0.488 505 E N 1.962 122.158 120.200 -0.006 0.000 2.149 505 E HA 0.362 4.712 4.350 -0.000 0.000 0.255 505 E C -2.233 174.362 176.600 -0.010 0.000 0.888 505 E CA -2.570 53.828 56.400 -0.004 0.000 0.742 505 E CB 1.738 31.439 29.700 0.002 0.000 1.164 505 E HN 0.109 nan 8.360 nan 0.000 0.422 506 P HA -0.132 nan 4.420 nan 0.000 0.218 506 P C 0.839 178.124 177.300 -0.026 0.000 1.148 506 P CA 1.011 64.099 63.100 -0.020 0.000 0.822 506 P CB 0.271 31.959 31.700 -0.019 0.000 0.784 507 S N -2.381 113.307 115.700 -0.020 0.000 2.677 507 S HA 0.218 4.688 4.470 -0.000 0.000 0.246 507 S C 1.401 175.992 174.600 -0.015 0.000 1.005 507 S CA -0.289 57.894 58.200 -0.028 0.000 1.062 507 S CB -0.847 62.338 63.200 -0.024 0.000 0.778 507 S HN -0.101 nan 8.310 nan 0.000 0.461 508 S N 1.643 117.336 115.700 -0.012 0.000 2.387 508 S HA 0.191 4.661 4.470 -0.000 0.000 0.226 508 S C 1.340 175.941 174.600 0.002 0.000 1.026 508 S CA 0.709 58.911 58.200 0.003 0.000 0.972 508 S CB -0.312 62.886 63.200 -0.004 0.000 0.814 508 S HN 0.646 nan 8.310 nan 0.000 0.477 509 L N 1.574 122.780 121.223 -0.028 0.000 2.627 509 L HA 0.185 4.525 4.340 -0.000 0.000 0.232 509 L C 2.163 179.000 176.870 -0.056 0.000 1.150 509 L CA 0.082 54.898 54.840 -0.040 0.000 0.917 509 L CB -0.421 41.595 42.059 -0.072 0.000 1.104 509 L HN 0.332 nan 8.230 nan 0.000 0.445 510 Q N 0.558 120.306 119.800 -0.085 0.000 2.061 510 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 510 Q C 1.273 177.093 176.000 -0.301 0.000 0.984 510 Q CA 2.022 57.691 55.803 -0.225 0.000 0.846 510 Q CB 0.012 28.544 28.738 -0.345 0.000 0.902 510 Q HN 0.580 nan 8.270 nan 0.000 0.421 511 Y N -0.703 119.592 120.300 -0.008 0.000 2.458 511 Y HA 0.167 4.717 4.550 -0.000 0.000 0.256 511 Y C -0.184 175.691 175.900 -0.042 0.000 1.159 511 Y CA -0.762 57.329 58.100 -0.016 0.000 1.261 511 Y CB 0.779 39.230 38.460 -0.015 0.000 1.119 511 Y HN 0.113 nan 8.280 nan 0.000 0.524 512 L N 4.698 125.953 121.223 0.052 0.000 2.325 512 L HA 0.338 4.677 4.340 -0.000 0.000 0.284 512 L C -2.343 174.489 176.870 -0.063 0.000 1.089 512 L CA -2.208 52.614 54.840 -0.029 0.000 0.836 512 L CB 0.079 42.116 42.059 -0.037 0.000 1.184 512 L HN -0.145 nan 8.230 nan 0.000 0.444 513 P HA 0.181 nan 4.420 nan 0.000 0.276 513 P C -0.982 176.149 177.300 -0.282 0.000 1.252 513 P CA 0.136 63.068 63.100 -0.280 0.000 0.802 513 P CB 0.953 32.340 31.700 -0.521 0.000 1.035 514 Y N -2.208 118.014 120.300 -0.130 0.000 2.498 514 Y HA 0.340 4.890 4.550 -0.000 0.000 0.298 514 Y C 0.507 176.672 175.900 0.441 0.000 0.994 514 Y CA -0.575 57.649 58.100 0.206 0.000 0.958 514 Y CB -0.161 38.386 38.460 0.145 0.000 1.402 514 Y HN -0.007 nan 8.280 nan 0.000 0.581 515 R N 3.083 123.277 120.500 -0.510 0.000 2.641 515 R HA 0.103 4.443 4.340 -0.000 0.000 0.269 515 R C -0.438 175.883 176.300 0.035 0.000 1.074 515 R CA 0.704 56.592 56.100 -0.352 0.000 1.133 515 R CB -0.021 30.000 30.300 -0.465 0.000 1.029 515 R HN 0.372 nan 8.270 nan 0.000 0.488 516 D N -0.068 120.360 120.400 0.048 0.000 2.837 516 D HA -0.256 4.384 4.640 -0.000 0.000 0.230 516 D C -0.890 175.431 176.300 0.036 0.000 1.152 516 D CA 1.265 55.289 54.000 0.040 0.000 0.736 516 D CB -1.348 39.461 40.800 0.016 0.000 1.084 516 D HN 0.454 nan 8.370 nan 0.000 0.429 517 Y N 1.006 121.236 120.300 -0.117 0.000 2.377 517 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 517 Y C 0.175 175.822 175.900 -0.423 0.000 1.011 517 Y CA -1.436 56.439 58.100 -0.375 0.000 1.093 517 Y CB 1.112 39.218 38.460 -0.590 0.000 1.201 517 Y HN -0.206 nan 8.280 nan 0.000 0.455 518 N N 4.659 122.719 118.700 -1.068 0.000 2.466 518 N HA 0.005 4.745 4.740 -0.000 0.000 0.263 518 N C -0.529 174.575 175.510 -0.678 0.000 1.178 518 N CA 0.517 53.149 53.050 -0.696 0.000 0.983 518 N CB -0.284 37.873 38.487 -0.550 0.000 1.331 518 N HN 0.707 nan 8.380 nan 0.000 0.500 519 Y N 0.579 120.823 120.300 -0.093 0.000 2.546 519 Y HA -0.056 4.494 4.550 -0.000 0.000 0.287 519 Y C 2.355 178.319 175.900 0.107 0.000 1.158 519 Y CA 0.339 58.519 58.100 0.132 0.000 1.307 519 Y CB 0.141 38.773 38.460 0.287 0.000 1.036 519 Y HN 0.591 nan 8.280 nan 0.000 0.532 520 S N 0.117 115.853 115.700 0.059 0.000 2.382 520 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 520 S C 1.614 176.234 174.600 0.033 0.000 1.027 520 S CA 1.226 59.403 58.200 -0.037 0.000 0.991 520 S CB -0.734 62.375 63.200 -0.152 0.000 0.823 520 S HN 0.537 nan 8.310 nan 0.000 0.469 521 L N 0.784 122.009 121.223 0.003 0.000 2.509 521 L HA 0.191 4.531 4.340 -0.000 0.000 0.222 521 L C 2.113 179.025 176.870 0.071 0.000 1.123 521 L CA 0.062 54.910 54.840 0.014 0.000 0.856 521 L CB -0.148 41.888 42.059 -0.037 0.000 0.985 521 L HN 0.232 nan 8.230 nan 0.000 0.456 522 V N -1.413 118.584 119.914 0.139 0.000 2.575 522 V HA 0.036 4.156 4.120 -0.000 0.000 0.242 522 V C 1.275 177.481 176.094 0.186 0.000 1.045 522 V CA 0.519 62.936 62.300 0.195 0.000 1.065 522 V CB -0.118 31.903 31.823 0.330 0.000 0.717 522 V HN 0.214 nan 8.190 nan 0.000 0.467 523 M N 0.897 120.630 119.600 0.221 0.000 2.246 523 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 523 M C 1.290 177.660 176.300 0.116 0.000 1.406 523 M CA 0.615 56.014 55.300 0.164 0.000 1.089 523 M CB -1.007 31.699 32.600 0.177 0.000 1.782 523 M HN 0.435 nan 8.290 nan 0.000 0.457 524 G N 2.635 111.482 108.800 0.078 0.000 2.246 524 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.273 524 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.273 524 G C 0.456 175.389 174.900 0.056 0.000 1.055 524 G CA 0.728 45.862 45.100 0.058 0.000 0.851 524 G HN 1.145 nan 8.290 nan 0.000 0.500 525 A N -3.038 119.819 122.820 0.061 0.000 1.480 525 A HA 0.418 4.738 4.320 -0.000 0.000 0.207 525 A C 1.630 179.245 177.584 0.053 0.000 1.923 525 A CA 1.554 53.622 52.037 0.052 0.000 1.531 525 A CB -0.262 18.770 19.000 0.053 0.000 1.476 525 A HN 0.980 nan 8.150 nan 0.000 0.317 526 C N -1.012 118.330 119.300 0.071 0.000 3.095 526 C HA 0.613 5.073 4.460 -0.000 0.000 0.472 526 C C 0.596 175.632 174.990 0.077 0.000 1.348 526 C CA 0.149 59.210 59.018 0.071 0.000 2.206 526 C CB -0.093 27.698 27.740 0.084 0.000 3.088 526 C HN 0.711 nan 8.230 nan 0.000 0.599 527 C N 1.125 120.480 119.300 0.091 0.000 3.239 527 C HA 0.653 5.113 4.460 -0.000 0.000 0.329 527 C C -1.836 173.199 174.990 0.075 0.000 1.252 527 C CA -0.219 58.850 59.018 0.085 0.000 1.323 527 C CB 1.164 28.969 27.740 0.110 0.000 1.663 527 C HN 0.526 nan 8.230 nan 0.000 0.487 528 E N 1.859 122.090 120.200 0.052 0.000 2.320 528 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 528 E C -0.358 176.254 176.600 0.019 0.000 0.923 528 E CA -0.409 56.010 56.400 0.031 0.000 0.796 528 E CB 0.667 30.380 29.700 0.020 0.000 1.262 528 E HN 0.608 nan 8.360 nan 0.000 0.428 529 N N -0.546 118.153 118.700 -0.002 0.000 2.725 529 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 529 N C -0.966 174.534 175.510 -0.017 0.000 1.031 529 N CA 0.455 53.495 53.050 -0.017 0.000 0.720 529 N CB -1.648 36.831 38.487 -0.013 0.000 0.930 529 N HN 0.181 nan 8.380 nan 0.000 0.543 530 V N 1.297 121.203 119.914 -0.014 0.000 2.521 530 V HA 0.107 4.227 4.120 -0.000 0.000 0.286 530 V C 1.860 177.929 176.094 -0.042 0.000 1.034 530 V CA 0.043 62.349 62.300 0.010 0.000 1.045 530 V CB 0.796 32.659 31.823 0.066 0.000 0.974 530 V HN 0.392 nan 8.190 nan 0.000 0.480 531 I N 1.636 122.196 120.570 -0.017 0.000 4.009 531 I HA 0.782 4.952 4.170 -0.000 0.000 0.331 531 I C 0.667 176.772 176.117 -0.020 0.000 1.462 531 I CA 0.214 61.474 61.300 -0.067 0.000 1.117 531 I CB 0.343 38.298 38.000 -0.075 0.000 1.091 531 I HN 0.736 nan 8.210 nan 0.000 0.410 532 G N 1.501 110.369 108.800 0.114 0.000 2.291 532 G HA2 0.152 4.112 3.960 -0.000 0.000 0.249 532 G HA3 0.152 4.112 3.960 -0.000 0.000 0.249 532 G C -1.766 173.238 174.900 0.174 0.000 1.340 532 G CA -0.282 44.937 45.100 0.197 0.000 1.017 532 G HN 0.448 nan 8.290 nan 0.000 0.470 533 Y N -2.471 117.818 120.300 -0.018 0.000 2.588 533 Y HA 0.872 5.422 4.550 -0.000 0.000 0.343 533 Y C -0.519 175.337 175.900 -0.074 0.000 1.065 533 Y CA -1.889 56.119 58.100 -0.154 0.000 1.038 533 Y CB 2.013 40.190 38.460 -0.472 0.000 1.297 533 Y HN 0.755 nan 8.280 nan 0.000 0.467 534 M N 5.021 124.685 119.600 0.107 0.000 2.044 534 M HA 0.518 4.998 4.480 -0.000 0.000 0.333 534 M C -2.921 173.462 176.300 0.138 0.000 1.004 534 M CA -3.168 52.169 55.300 0.062 0.000 0.954 534 M CB 0.818 33.441 32.600 0.038 0.000 1.468 534 M HN 0.502 nan 8.290 nan 0.000 0.414 535 P HA 0.239 nan 4.420 nan 0.000 0.276 535 P C -1.118 176.231 177.300 0.082 0.000 1.264 535 P CA -0.104 63.090 63.100 0.157 0.000 0.769 535 P CB 0.169 31.974 31.700 0.176 0.000 0.840 536 I N 5.633 126.244 120.570 0.068 0.000 2.330 536 I HA 0.268 4.437 4.170 -0.000 0.000 0.289 536 I C -2.091 174.051 176.117 0.041 0.000 1.001 536 I CA -3.131 58.196 61.300 0.046 0.000 1.193 536 I CB 0.601 38.626 38.000 0.042 0.000 1.345 536 I HN 0.122 nan 8.210 nan 0.000 0.461 537 P HA 0.068 nan 4.420 nan 0.000 0.262 537 P C -0.435 176.881 177.300 0.027 0.000 1.182 537 P CA 0.098 63.216 63.100 0.029 0.000 0.761 537 P CB 0.522 32.236 31.700 0.023 0.000 0.795 538 V N 3.631 123.561 119.914 0.026 0.000 2.398 538 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 538 V C 0.829 176.935 176.094 0.021 0.000 1.026 538 V CA -0.224 62.090 62.300 0.024 0.000 0.868 538 V CB 1.553 33.390 31.823 0.023 0.000 0.982 538 V HN 0.755 nan 8.190 nan 0.000 0.443 539 G N 2.333 111.145 108.800 0.021 0.000 2.568 539 G HA2 0.656 4.616 3.960 -0.000 0.000 0.313 539 G HA3 0.656 4.616 3.960 -0.000 0.000 0.313 539 G C -1.443 173.470 174.900 0.022 0.000 1.227 539 G CA -0.711 44.401 45.100 0.020 0.000 0.979 539 G HN 0.632 nan 8.290 nan 0.000 0.486 540 V N -0.160 119.767 119.914 0.022 0.000 2.495 540 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 540 V C -0.302 175.808 176.094 0.027 0.000 1.031 540 V CA -0.510 61.806 62.300 0.026 0.000 0.871 540 V CB 1.369 33.208 31.823 0.026 0.000 0.988 540 V HN 1.300 nan 8.190 nan 0.000 0.432 541 A N 4.751 127.590 122.820 0.031 0.000 2.310 541 A HA 0.995 5.315 4.320 -0.000 0.000 0.304 541 A C 0.047 177.656 177.584 0.042 0.000 1.231 541 A CA 0.272 52.328 52.037 0.032 0.000 0.799 541 A CB 1.058 20.074 19.000 0.028 0.000 1.162 541 A HN 1.818 nan 8.150 nan 0.000 0.486 542 G N 1.861 110.684 108.800 0.039 0.000 2.342 542 G HA2 0.655 4.615 3.960 -0.000 0.000 0.297 542 G HA3 0.655 4.615 3.960 -0.000 0.000 0.297 542 G C -3.419 171.501 174.900 0.034 0.000 1.313 542 G CA -0.611 44.518 45.100 0.047 0.000 0.830 542 G HN 0.554 nan 8.290 nan 0.000 0.506 543 P HA 0.433 nan 4.420 nan 0.000 0.279 543 P C -0.791 176.546 177.300 0.061 0.000 1.239 543 P CA -0.409 62.716 63.100 0.042 0.000 0.789 543 P CB 1.826 33.535 31.700 0.015 0.000 0.933 544 L N 4.411 125.699 121.223 0.108 0.000 2.259 544 L HA 0.266 4.605 4.340 -0.000 0.000 0.288 544 L C -0.603 176.361 176.870 0.157 0.000 1.051 544 L CA -0.456 54.462 54.840 0.131 0.000 0.824 544 L CB -0.312 41.843 42.059 0.160 0.000 1.206 544 L HN 0.350 nan 8.230 nan 0.000 0.429 545 C N 6.261 125.618 119.300 0.094 0.000 2.383 545 C HA 0.516 4.976 4.460 -0.000 0.000 0.350 545 C C 0.019 175.073 174.990 0.107 0.000 1.173 545 C CA -0.596 58.467 59.018 0.075 0.000 1.645 545 C CB -1.103 26.660 27.740 0.038 0.000 2.221 545 C HN 0.699 nan 8.230 nan 0.000 0.528 546 L N 4.422 125.747 121.223 0.170 0.000 2.439 546 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 546 L C -0.329 176.657 176.870 0.192 0.000 0.972 546 L CA 0.509 55.462 54.840 0.189 0.000 0.836 546 L CB 0.914 43.120 42.059 0.246 0.000 1.255 546 L HN 0.687 nan 8.230 nan 0.000 0.404 547 D N 4.242 124.710 120.400 0.114 0.000 2.699 547 D HA -0.223 4.417 4.640 -0.000 0.000 0.239 547 D C 0.094 176.434 176.300 0.067 0.000 1.136 547 D CA 1.260 55.315 54.000 0.091 0.000 0.668 547 D CB -0.431 40.435 40.800 0.110 0.000 1.060 547 D HN 0.974 nan 8.370 nan 0.000 0.429 548 E N -2.121 118.105 120.200 0.043 0.000 2.791 548 E HA -0.279 4.071 4.350 -0.000 0.000 0.271 548 E C 0.206 176.790 176.600 -0.026 0.000 1.044 548 E CA 1.182 57.588 56.400 0.010 0.000 0.814 548 E CB -0.668 29.038 29.700 0.009 0.000 1.400 548 E HN 0.548 nan 8.360 nan 0.000 0.423 549 K N 0.034 120.406 120.400 -0.046 0.000 2.349 549 K HA 0.568 4.888 4.320 -0.000 0.000 0.243 549 K C -0.421 176.022 176.600 -0.262 0.000 1.058 549 K CA -0.804 55.361 56.287 -0.203 0.000 0.871 549 K CB 1.610 33.910 32.500 -0.333 0.000 1.337 549 K HN -0.048 nan 8.250 nan 0.000 0.469 550 E N 0.996 120.920 120.200 -0.460 0.000 2.246 550 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 550 E C -1.468 174.825 176.600 -0.512 0.000 0.880 550 E CA -0.496 55.712 56.400 -0.320 0.000 0.762 550 E CB 1.545 31.147 29.700 -0.162 0.000 1.180 550 E HN 0.262 nan 8.360 nan 0.000 0.416 551 F N 1.476 121.427 119.950 0.003 0.000 2.507 551 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 551 F C 0.244 176.047 175.800 0.003 0.000 1.116 551 F CA -1.020 56.982 58.000 0.003 0.000 0.930 551 F CB 1.790 40.792 39.000 0.004 0.000 1.146 551 F HN 0.105 nan 8.300 nan 0.000 0.447 552 Q N 3.454 123.361 119.800 0.177 0.000 2.398 552 Q HA 0.357 4.697 4.340 -0.000 0.000 0.251 552 Q C -0.725 175.340 176.000 0.108 0.000 0.999 552 Q CA -0.478 55.389 55.803 0.108 0.000 0.874 552 Q CB 1.940 30.715 28.738 0.062 0.000 1.215 552 Q HN 0.385 nan 8.270 nan 0.000 0.470 553 V N 5.938 125.904 119.914 0.087 0.000 2.364 553 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 553 V C -1.932 174.186 176.094 0.040 0.000 1.036 553 V CA -1.607 60.728 62.300 0.058 0.000 0.880 553 V CB 1.064 32.910 31.823 0.039 0.000 0.991 553 V HN 0.550 nan 8.190 nan 0.000 0.460 554 P HA 0.417 nan 4.420 nan 0.000 0.279 554 P C -0.913 176.402 177.300 0.026 0.000 1.239 554 P CA -0.453 62.664 63.100 0.028 0.000 0.789 554 P CB 1.017 32.732 31.700 0.026 0.000 0.933 555 M N 2.005 121.619 119.600 0.024 0.000 2.098 555 M HA 0.394 4.874 4.480 -0.000 0.000 0.265 555 M C -0.609 175.706 176.300 0.023 0.000 0.940 555 M CA -0.562 54.752 55.300 0.022 0.000 1.007 555 M CB 2.233 34.842 32.600 0.015 0.000 1.823 555 M HN 0.287 nan 8.290 nan 0.000 0.453 556 A N 2.479 125.316 122.820 0.028 0.000 2.310 556 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 556 A C -0.066 177.533 177.584 0.025 0.000 1.269 556 A CA -0.026 52.029 52.037 0.029 0.000 0.909 556 A CB 0.422 19.443 19.000 0.035 0.000 1.144 556 A HN 0.719 nan 8.150 nan 0.000 0.540 557 T N 0.250 114.817 114.554 0.022 0.000 2.802 557 T HA 0.541 4.891 4.350 -0.000 0.000 0.311 557 T C 0.434 175.144 174.700 0.017 0.000 1.405 557 T CA 0.342 62.452 62.100 0.017 0.000 1.016 557 T CB 1.385 70.261 68.868 0.014 0.000 1.352 557 T HN 0.970 nan 8.240 nan 0.000 0.498 558 T N -0.701 113.862 114.554 0.014 0.000 3.200 558 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 558 T C 0.206 174.912 174.700 0.010 0.000 1.009 558 T CA -0.333 61.774 62.100 0.012 0.000 0.907 558 T CB -0.055 68.819 68.868 0.010 0.000 1.120 558 T HN 0.586 nan 8.240 nan 0.000 0.534 559 E N 1.537 121.745 120.200 0.013 0.000 2.130 559 E HA 0.509 4.859 4.350 -0.000 0.000 0.284 559 E C 0.595 177.205 176.600 0.016 0.000 1.018 559 E CA -0.752 55.657 56.400 0.015 0.000 0.817 559 E CB 0.383 30.096 29.700 0.021 0.000 1.078 559 E HN 0.458 nan 8.360 nan 0.000 0.396 560 G N 2.792 111.599 108.800 0.011 0.000 2.380 560 G HA2 0.081 4.041 3.960 -0.000 0.000 0.242 560 G HA3 0.081 4.041 3.960 -0.000 0.000 0.242 560 G C 0.505 175.413 174.900 0.014 0.000 1.298 560 G CA -0.001 45.105 45.100 0.010 0.000 0.878 560 G HN 0.948 nan 8.290 nan 0.000 0.542 561 C N 1.059 120.368 119.300 0.015 0.000 4.933 561 C HA -0.182 4.278 4.460 -0.000 0.000 0.249 561 C C 2.261 177.270 174.990 0.031 0.000 1.406 561 C CA 0.498 59.526 59.018 0.018 0.000 1.505 561 C CB -2.095 25.651 27.740 0.010 0.000 1.870 561 C HN 0.835 nan 8.230 nan 0.000 0.651 562 L N 1.354 122.600 121.223 0.039 0.000 2.027 562 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 562 L C 2.257 179.157 176.870 0.050 0.000 1.074 562 L CA 2.567 57.444 54.840 0.061 0.000 0.745 562 L CB -0.583 41.508 42.059 0.053 0.000 0.898 562 L HN 0.311 nan 8.230 nan 0.000 0.433 563 V N 0.097 120.030 119.914 0.033 0.000 2.358 563 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 563 V C 2.787 178.898 176.094 0.028 0.000 1.047 563 V CA 1.523 63.840 62.300 0.027 0.000 1.035 563 V CB -1.292 30.544 31.823 0.022 0.000 0.658 563 V HN 0.588 nan 8.190 nan 0.000 0.452 564 A N -0.778 122.057 122.820 0.026 0.000 1.930 564 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 564 A C 2.549 180.149 177.584 0.027 0.000 1.175 564 A CA 2.138 54.188 52.037 0.023 0.000 0.627 564 A CB -0.665 18.345 19.000 0.017 0.000 0.815 564 A HN 0.476 nan 8.150 nan 0.000 0.443 565 S N -0.969 114.752 115.700 0.035 0.000 2.371 565 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 565 S C 2.008 176.640 174.600 0.053 0.000 1.029 565 S CA 2.013 60.237 58.200 0.040 0.000 0.978 565 S CB -0.541 62.688 63.200 0.047 0.000 0.833 565 S HN 0.591 nan 8.310 nan 0.000 0.466 566 T N 1.807 116.398 114.554 0.060 0.000 2.867 566 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 566 T C 1.680 176.402 174.700 0.036 0.000 1.057 566 T CA 1.450 63.580 62.100 0.051 0.000 1.136 566 T CB -0.573 68.314 68.868 0.032 0.000 0.874 566 T HN 0.524 nan 8.240 nan 0.000 0.466 567 N N 0.970 119.689 118.700 0.032 0.000 2.244 567 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 567 N C 1.912 177.437 175.510 0.025 0.000 1.016 567 N CA 0.846 53.913 53.050 0.027 0.000 0.866 567 N CB -0.079 38.422 38.487 0.024 0.000 0.980 567 N HN 0.264 nan 8.380 nan 0.000 0.430 568 R N -0.652 119.863 120.500 0.025 0.000 2.092 568 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 568 R C 2.038 178.351 176.300 0.021 0.000 1.119 568 R CA 1.386 57.498 56.100 0.020 0.000 0.970 568 R CB -0.541 29.769 30.300 0.017 0.000 0.864 568 R HN 0.316 nan 8.270 nan 0.000 0.440 569 G N -0.062 108.754 108.800 0.027 0.000 2.408 569 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 569 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 569 G C 1.475 176.388 174.900 0.023 0.000 1.150 569 G CA 0.840 45.955 45.100 0.026 0.000 0.776 569 G HN 0.398 nan 8.290 nan 0.000 0.542 570 C N -0.101 119.215 119.300 0.026 0.000 2.440 570 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 570 C C 2.830 177.835 174.990 0.025 0.000 1.295 570 C CA 0.886 59.921 59.018 0.029 0.000 1.738 570 C CB -0.561 27.200 27.740 0.035 0.000 1.987 570 C HN 0.477 nan 8.230 nan 0.000 0.492 571 R N 1.851 122.364 120.500 0.021 0.000 2.092 571 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 571 R C 2.067 178.376 176.300 0.015 0.000 1.119 571 R CA 2.015 58.125 56.100 0.017 0.000 0.970 571 R CB -0.762 29.547 30.300 0.015 0.000 0.864 571 R HN 0.432 nan 8.270 nan 0.000 0.440 572 A N 0.212 123.041 122.820 0.015 0.000 1.898 572 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 572 A C 2.268 179.859 177.584 0.012 0.000 1.181 572 A CA 1.468 53.512 52.037 0.012 0.000 0.620 572 A CB -0.495 18.511 19.000 0.010 0.000 0.819 572 A HN 0.349 nan 8.150 nan 0.000 0.442 573 I N -0.294 120.284 120.570 0.013 0.000 2.315 573 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 573 I C 2.626 178.754 176.117 0.018 0.000 1.117 573 I CA 1.111 62.419 61.300 0.014 0.000 1.404 573 I CB -0.419 37.590 38.000 0.016 0.000 1.071 573 I HN 0.386 nan 8.210 nan 0.000 0.419 574 G N 0.682 109.494 108.800 0.020 0.000 2.403 574 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 574 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 574 G C 1.646 176.555 174.900 0.015 0.000 1.154 574 G CA 0.298 45.409 45.100 0.019 0.000 0.784 574 G HN 0.277 nan 8.290 nan 0.000 0.538 575 L N 0.643 121.874 121.223 0.014 0.000 2.478 575 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 575 L C 2.439 179.317 176.870 0.014 0.000 1.140 575 L CA 0.488 55.336 54.840 0.012 0.000 0.842 575 L CB 0.162 42.228 42.059 0.011 0.000 0.953 575 L HN 0.291 nan 8.230 nan 0.000 0.452 576 G N -1.498 107.312 108.800 0.016 0.000 3.523 576 G HA2 0.374 4.334 3.960 -0.000 0.000 0.270 576 G HA3 0.374 4.334 3.960 -0.000 0.000 0.270 576 G C 1.150 176.063 174.900 0.022 0.000 1.134 576 G CA 0.442 45.553 45.100 0.019 0.000 0.825 576 G HN 0.395 nan 8.290 nan 0.000 0.534 577 G N -1.259 107.553 108.800 0.020 0.000 2.268 577 G HA2 0.260 4.220 3.960 -0.000 0.000 0.240 577 G HA3 0.260 4.220 3.960 -0.000 0.000 0.240 577 G C 0.971 175.885 174.900 0.023 0.000 1.010 577 G CA 0.622 45.735 45.100 0.021 0.000 0.618 577 G HN 2.204 nan 8.290 nan 0.000 0.516 578 G N -1.088 107.727 108.800 0.025 0.000 2.434 578 G HA2 0.550 4.510 3.960 -0.000 0.000 0.671 578 G HA3 0.550 4.510 3.960 -0.000 0.000 0.671 578 G C -0.193 174.725 174.900 0.030 0.000 1.280 578 G CA 0.885 46.002 45.100 0.030 0.000 0.975 578 G HN 2.208 nan 8.290 nan 0.000 0.510 579 A N -0.800 122.043 122.820 0.037 0.000 2.354 579 A HA 0.974 5.294 4.320 -0.000 0.000 0.321 579 A C 0.127 177.736 177.584 0.042 0.000 1.125 579 A CA 0.367 52.422 52.037 0.030 0.000 0.799 579 A CB 1.768 20.781 19.000 0.022 0.000 1.293 579 A HN 1.894 nan 8.150 nan 0.000 0.452 580 S N 0.324 116.046 115.700 0.036 0.000 2.538 580 S HA 0.744 5.214 4.470 -0.000 0.000 0.288 580 S C -0.403 174.215 174.600 0.031 0.000 1.108 580 S CA -0.390 57.835 58.200 0.041 0.000 0.971 580 S CB 1.595 64.823 63.200 0.046 0.000 1.041 580 S HN 1.317 nan 8.310 nan 0.000 0.483 581 S N 2.695 118.413 115.700 0.029 0.000 2.599 581 S HA 0.830 5.300 4.470 -0.000 0.000 0.287 581 S C -1.325 173.285 174.600 0.016 0.000 1.105 581 S CA -1.117 57.093 58.200 0.016 0.000 0.899 581 S CB 1.575 64.777 63.200 0.003 0.000 1.100 581 S HN 0.506 nan 8.310 nan 0.000 0.482 582 R N 0.865 121.370 120.500 0.008 0.000 2.621 582 R HA 0.500 4.840 4.340 -0.000 0.000 0.284 582 R C -1.547 174.751 176.300 -0.003 0.000 0.998 582 R CA -0.724 55.379 56.100 0.006 0.000 0.895 582 R CB 1.898 32.202 30.300 0.007 0.000 1.195 582 R HN 0.622 nan 8.270 nan 0.000 0.450 583 V N 5.302 125.214 119.914 -0.003 0.000 2.408 583 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 583 V C 1.583 177.671 176.094 -0.010 0.000 1.047 583 V CA 0.012 62.307 62.300 -0.008 0.000 0.937 583 V CB 0.883 32.703 31.823 -0.005 0.000 0.999 583 V HN 0.623 nan 8.190 nan 0.000 0.472 584 L N 4.094 125.306 121.223 -0.019 0.000 2.354 584 L HA 0.494 4.834 4.340 -0.000 0.000 0.212 584 L C 0.935 177.789 176.870 -0.027 0.000 1.091 584 L CA 0.830 55.654 54.840 -0.026 0.000 0.828 584 L CB -0.092 41.942 42.059 -0.041 0.000 0.973 584 L HN 0.729 nan 8.230 nan 0.000 0.461 585 A N -0.849 121.956 122.820 -0.024 0.000 2.610 585 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 585 A C -1.921 175.659 177.584 -0.008 0.000 1.086 585 A CA -0.376 51.649 52.037 -0.019 0.000 0.677 585 A CB 1.880 20.861 19.000 -0.033 0.000 1.278 585 A HN -0.036 nan 8.150 nan 0.000 0.414 586 D N -0.834 119.567 120.400 0.002 0.000 2.738 586 D HA 0.540 5.180 4.640 -0.000 0.000 0.218 586 D C -0.640 175.676 176.300 0.026 0.000 1.345 586 D CA 0.983 54.991 54.000 0.012 0.000 0.943 586 D CB 1.511 42.319 40.800 0.014 0.000 1.514 586 D HN 1.588 nan 8.370 nan 0.000 0.585 587 G N 2.542 111.362 108.800 0.032 0.000 1.824 587 G HA2 0.363 4.323 3.960 -0.000 0.000 0.294 587 G HA3 0.363 4.323 3.960 -0.000 0.000 0.294 587 G C -0.774 174.162 174.900 0.060 0.000 1.796 587 G CA -0.918 44.214 45.100 0.053 0.000 0.919 587 G HN 0.372 nan 8.290 nan 0.000 0.595 588 M N 2.549 122.195 119.600 0.078 0.000 2.245 588 M HA 0.661 5.141 4.480 -0.000 0.000 0.330 588 M C 0.840 177.213 176.300 0.122 0.000 1.098 588 M CA -0.019 55.334 55.300 0.088 0.000 1.172 588 M CB 0.673 33.325 32.600 0.086 0.000 1.467 588 M HN 0.861 nan 8.290 nan 0.000 0.454 589 T N 2.216 116.842 114.554 0.120 0.000 2.916 589 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 589 T C -0.900 173.908 174.700 0.181 0.000 1.055 589 T CA -1.060 61.133 62.100 0.155 0.000 1.009 589 T CB 1.656 70.589 68.868 0.107 0.000 1.118 589 T HN 0.808 nan 8.240 nan 0.000 0.497 590 R N -0.005 120.648 120.500 0.255 0.000 2.621 590 R HA 0.667 5.007 4.340 -0.000 0.000 0.284 590 R C -0.318 176.194 176.300 0.352 0.000 0.998 590 R CA -0.395 55.859 56.100 0.258 0.000 0.895 590 R CB 1.784 32.221 30.300 0.229 0.000 1.195 590 R HN 1.074 nan 8.270 nan 0.000 0.450 591 G N 5.107 114.097 108.800 0.317 0.000 4.782 591 G HA2 0.306 4.266 3.960 -0.000 0.000 0.327 591 G HA3 0.306 4.266 3.960 -0.000 0.000 0.327 591 G C -2.534 172.590 174.900 0.374 0.000 1.466 591 G CA -1.201 44.142 45.100 0.405 0.000 1.017 591 G HN 0.461 nan 8.290 nan 0.000 0.543 592 P HA 0.149 nan 4.420 nan 0.000 0.270 592 P C -0.163 177.209 177.300 0.120 0.000 1.223 592 P CA -0.142 63.084 63.100 0.210 0.000 0.785 592 P CB 2.191 34.012 31.700 0.201 0.000 0.923 593 V N 2.912 122.817 119.914 -0.015 0.000 2.448 593 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 593 V C -0.030 175.934 176.094 -0.216 0.000 1.025 593 V CA -0.677 61.438 62.300 -0.308 0.000 0.859 593 V CB 1.341 32.912 31.823 -0.421 0.000 0.988 593 V HN 0.454 nan 8.190 nan 0.000 0.431 594 V N 4.800 124.565 119.914 -0.250 0.000 3.177 594 V HA 0.826 4.946 4.120 -0.000 0.000 0.319 594 V C -0.461 175.521 176.094 -0.188 0.000 1.125 594 V CA -1.065 61.140 62.300 -0.157 0.000 1.029 594 V CB 2.115 33.885 31.823 -0.090 0.000 1.119 594 V HN 0.929 nan 8.190 nan 0.000 0.452 595 R N 0.802 121.231 120.500 -0.119 0.000 2.508 595 R HA 0.715 5.055 4.340 -0.000 0.000 0.283 595 R C -1.643 174.619 176.300 -0.062 0.000 1.120 595 R CA -0.330 55.710 56.100 -0.100 0.000 0.958 595 R CB 1.767 32.020 30.300 -0.080 0.000 1.215 595 R HN 0.782 nan 8.270 nan 0.000 0.427 596 L N 4.056 125.238 121.223 -0.067 0.000 2.365 596 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 596 L C -1.467 175.388 176.870 -0.026 0.000 1.033 596 L CA -2.011 52.804 54.840 -0.042 0.000 0.802 596 L CB 1.110 43.127 42.059 -0.071 0.000 1.267 596 L HN 0.443 nan 8.230 nan 0.000 0.457 597 P HA -0.092 nan 4.420 nan 0.000 0.216 597 P C -0.410 176.886 177.300 -0.007 0.000 1.150 597 P CA 1.444 64.542 63.100 -0.003 0.000 0.843 597 P CB 0.268 31.973 31.700 0.007 0.000 0.787 598 R N -2.953 117.540 120.500 -0.010 0.000 2.836 598 R HA 0.624 4.963 4.340 -0.000 0.000 0.269 598 R C 0.886 177.174 176.300 -0.020 0.000 1.010 598 R CA -0.472 55.622 56.100 -0.010 0.000 0.930 598 R CB 0.835 31.134 30.300 -0.002 0.000 1.218 598 R HN -0.238 nan 8.270 nan 0.000 0.473 599 A N 0.468 123.279 122.820 -0.016 0.000 2.019 599 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 599 A C 2.078 179.650 177.584 -0.019 0.000 1.164 599 A CA 1.790 53.816 52.037 -0.020 0.000 0.644 599 A CB -0.897 18.096 19.000 -0.011 0.000 0.805 599 A HN 0.907 nan 8.150 nan 0.000 0.449 600 C N -0.644 118.651 119.300 -0.009 0.000 2.435 600 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 600 C C 1.904 176.891 174.990 -0.005 0.000 1.321 600 C CA 1.203 60.220 59.018 -0.001 0.000 1.752 600 C CB -0.965 26.780 27.740 0.008 0.000 1.959 600 C HN 0.576 nan 8.230 nan 0.000 0.500 601 D N 1.651 122.043 120.400 -0.015 0.000 2.137 601 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 601 D C 2.606 178.846 176.300 -0.100 0.000 0.970 601 D CA 1.993 55.976 54.000 -0.029 0.000 0.837 601 D CB -0.392 40.398 40.800 -0.016 0.000 0.981 601 D HN 0.766 nan 8.370 nan 0.000 0.475 602 S N 0.978 116.620 115.700 -0.097 0.000 2.402 602 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 602 S C 2.165 176.696 174.600 -0.114 0.000 1.021 602 S CA 1.038 59.159 58.200 -0.132 0.000 0.974 602 S CB -0.182 62.956 63.200 -0.102 0.000 0.800 602 S HN 0.206 nan 8.310 nan 0.000 0.484 603 A N 1.656 124.436 122.820 -0.067 0.000 1.930 603 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 603 A C 2.188 179.758 177.584 -0.025 0.000 1.175 603 A CA 1.418 53.432 52.037 -0.038 0.000 0.627 603 A CB -0.771 18.220 19.000 -0.015 0.000 0.815 603 A HN 0.667 nan 8.150 nan 0.000 0.443 604 E N -0.135 120.050 120.200 -0.025 0.000 2.110 604 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 604 E C 1.808 178.401 176.600 -0.013 0.000 0.988 604 E CA 1.411 57.831 56.400 0.033 0.000 0.804 604 E CB -0.055 29.697 29.700 0.087 0.000 0.745 604 E HN 0.366 nan 8.360 nan 0.000 0.458 605 V N 1.376 121.120 119.914 -0.284 0.000 2.453 605 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 605 V C 2.459 178.508 176.094 -0.075 0.000 1.048 605 V CA 1.604 63.615 62.300 -0.481 0.000 1.049 605 V CB -0.430 30.950 31.823 -0.737 0.000 0.672 605 V HN 0.217 nan 8.190 nan 0.000 0.457 606 K N 0.476 120.840 120.400 -0.060 0.000 2.057 606 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 606 K C 2.181 178.806 176.600 0.041 0.000 1.050 606 K CA 1.560 57.838 56.287 -0.015 0.000 0.935 606 K CB -0.233 32.240 32.500 -0.044 0.000 0.715 606 K HN 0.432 nan 8.250 nan 0.000 0.439 607 A N 0.157 123.017 122.820 0.067 0.000 1.930 607 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 607 A C 1.867 179.534 177.584 0.139 0.000 1.175 607 A CA 1.118 53.205 52.037 0.082 0.000 0.627 607 A CB -0.876 18.175 19.000 0.086 0.000 0.815 607 A HN 0.670 nan 8.150 nan 0.000 0.443 608 W N 0.536 121.861 121.300 0.041 0.000 2.381 608 W HA -0.095 4.565 4.660 -0.000 0.000 0.301 608 W C 1.595 178.150 176.519 0.061 0.000 1.205 608 W CA 1.722 59.123 57.345 0.093 0.000 1.285 608 W CB -0.162 29.450 29.460 0.254 0.000 1.133 608 W HN 0.238 nan 8.180 nan 0.000 0.521 609 L N 0.274 121.673 121.223 0.293 0.000 2.275 609 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 609 L C 2.034 178.908 176.870 0.006 0.000 1.119 609 L CA 1.257 56.189 54.840 0.154 0.000 0.790 609 L CB -0.599 41.573 42.059 0.189 0.000 0.919 609 L HN -0.006 nan 8.230 nan 0.000 0.443 610 E N -0.612 119.572 120.200 -0.026 0.000 2.299 610 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 610 E C 0.878 177.414 176.600 -0.106 0.000 0.998 610 E CA 0.460 56.816 56.400 -0.075 0.000 0.851 610 E CB 0.215 29.885 29.700 -0.051 0.000 0.795 610 E HN 0.469 nan 8.360 nan 0.000 0.492 611 T N -1.200 113.270 114.554 -0.139 0.000 2.856 611 T HA 0.018 4.368 4.350 -0.000 0.000 0.306 611 T C 1.474 176.086 174.700 -0.146 0.000 1.062 611 T CA 0.003 62.006 62.100 -0.161 0.000 1.083 611 T CB 1.589 70.318 68.868 -0.231 0.000 0.984 611 T HN 0.038 nan 8.240 nan 0.000 0.542 612 S N 0.793 116.430 115.700 -0.104 0.000 2.368 612 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 612 S C 1.774 176.339 174.600 -0.057 0.000 1.029 612 S CA 0.857 59.032 58.200 -0.042 0.000 0.988 612 S CB -0.578 62.603 63.200 -0.032 0.000 0.838 612 S HN 0.898 nan 8.310 nan 0.000 0.462 613 E N 1.629 121.741 120.200 -0.146 0.000 2.158 613 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 613 E C 2.167 178.548 176.600 -0.364 0.000 0.982 613 E CA 1.045 57.336 56.400 -0.183 0.000 0.823 613 E CB -1.021 28.591 29.700 -0.147 0.000 0.766 613 E HN 0.590 nan 8.360 nan 0.000 0.468 614 G N 1.006 109.414 108.800 -0.654 0.000 2.402 614 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 614 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 614 G C 1.321 175.813 174.900 -0.680 0.000 1.162 614 G CA 0.590 44.879 45.100 -1.351 0.000 0.777 614 G HN 0.314 nan 8.290 nan 0.000 0.539 615 F N 2.461 122.156 119.950 -0.425 0.000 2.293 615 F HA 0.187 4.714 4.527 -0.000 0.000 0.300 615 F C 2.615 178.353 175.800 -0.105 0.000 1.086 615 F CA 0.957 58.843 58.000 -0.190 0.000 1.375 615 F CB -0.073 38.840 39.000 -0.145 0.000 1.045 615 F HN 0.211 nan 8.300 nan 0.000 0.516 616 A N -0.323 122.377 122.820 -0.199 0.000 1.930 616 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 616 A C 2.278 179.763 177.584 -0.165 0.000 1.175 616 A CA 1.703 53.618 52.037 -0.202 0.000 0.627 616 A CB -1.246 17.708 19.000 -0.076 0.000 0.815 616 A HN 0.245 nan 8.150 nan 0.000 0.443 617 V N 0.458 120.302 119.914 -0.116 0.000 2.358 617 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 617 V C 2.331 178.469 176.094 0.075 0.000 1.047 617 V CA 1.504 63.820 62.300 0.025 0.000 1.035 617 V CB -0.521 31.367 31.823 0.108 0.000 0.658 617 V HN 0.504 nan 8.190 nan 0.000 0.452 618 I N 0.197 120.793 120.570 0.044 0.000 2.439 618 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 618 I C 2.347 178.484 176.117 0.033 0.000 1.139 618 I CA 1.464 62.845 61.300 0.134 0.000 1.438 618 I CB -1.022 37.114 38.000 0.227 0.000 1.085 618 I HN 0.368 nan 8.210 nan 0.000 0.427 619 K N 1.249 121.500 120.400 -0.249 0.000 2.217 619 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 619 K C 2.028 178.607 176.600 -0.035 0.000 1.051 619 K CA 1.129 57.253 56.287 -0.273 0.000 0.952 619 K CB 0.120 32.227 32.500 -0.656 0.000 0.736 619 K HN 0.239 nan 8.250 nan 0.000 0.453 620 E N -0.167 120.019 120.200 -0.023 0.000 2.072 620 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 620 E C 1.720 178.364 176.600 0.072 0.000 0.982 620 E CA 0.971 57.388 56.400 0.028 0.000 0.803 620 E CB -0.068 29.648 29.700 0.027 0.000 0.755 620 E HN 0.423 nan 8.360 nan 0.000 0.453 621 A N 0.329 123.211 122.820 0.103 0.000 1.898 621 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 621 A C 1.971 179.618 177.584 0.104 0.000 1.181 621 A CA 0.981 53.081 52.037 0.105 0.000 0.620 621 A CB -0.774 18.307 19.000 0.135 0.000 0.819 621 A HN 0.479 nan 8.150 nan 0.000 0.442 622 F N 1.041 120.999 119.950 0.014 0.000 2.113 622 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 622 F C 1.575 177.381 175.800 0.009 0.000 1.103 622 F CA 2.047 60.051 58.000 0.006 0.000 1.248 622 F CB -0.009 39.022 39.000 0.051 0.000 0.999 622 F HN 0.217 nan 8.300 nan 0.000 0.475 623 D N -0.508 120.057 120.400 0.274 0.000 2.312 623 D HA -0.112 4.528 4.640 -0.000 0.000 0.211 623 D C 2.422 178.751 176.300 0.047 0.000 0.964 623 D CA 1.236 55.341 54.000 0.175 0.000 0.877 623 D CB -0.412 40.474 40.800 0.143 0.000 0.924 623 D HN 0.369 nan 8.370 nan 0.000 0.515 624 S N -0.361 115.351 115.700 0.021 0.000 2.453 624 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 624 S C 1.957 176.532 174.600 -0.043 0.000 1.005 624 S CA 1.383 59.577 58.200 -0.009 0.000 0.949 624 S CB -0.662 62.538 63.200 0.002 0.000 0.774 624 S HN 0.315 nan 8.310 nan 0.000 0.510 625 T N -1.662 112.840 114.554 -0.087 0.000 2.995 625 T HA 0.221 4.571 4.350 -0.000 0.000 0.269 625 T C 0.735 175.386 174.700 -0.082 0.000 1.091 625 T CA 0.627 62.660 62.100 -0.113 0.000 1.128 625 T CB -0.237 68.506 68.868 -0.209 0.000 0.891 625 T HN 0.391 nan 8.240 nan 0.000 0.492 626 S N 0.134 115.797 115.700 -0.061 0.000 2.547 626 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 626 S C 0.604 175.177 174.600 -0.045 0.000 1.150 626 S CA -0.955 57.230 58.200 -0.024 0.000 0.850 626 S CB 1.551 64.773 63.200 0.038 0.000 1.118 626 S HN 0.465 nan 8.310 nan 0.000 0.461 627 R N 1.542 121.950 120.500 -0.152 0.000 2.235 627 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 627 R C 0.584 176.681 176.300 -0.337 0.000 1.059 627 R CA 1.302 57.231 56.100 -0.284 0.000 0.997 627 R CB -0.496 29.549 30.300 -0.423 0.000 0.884 627 R HN 0.574 nan 8.270 nan 0.000 0.462 628 F N 1.579 121.547 119.950 0.030 0.000 2.754 628 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 628 F C 1.229 177.077 175.800 0.079 0.000 1.122 628 F CA -0.254 57.774 58.000 0.046 0.000 1.400 628 F CB 0.260 39.282 39.000 0.037 0.000 1.117 628 F HN 0.018 nan 8.300 nan 0.000 0.587 629 A N 1.866 124.822 122.820 0.226 0.000 2.444 629 A HA 0.349 4.669 4.320 -0.000 0.000 0.273 629 A C 0.339 178.080 177.584 0.261 0.000 1.136 629 A CA -0.055 52.145 52.037 0.272 0.000 0.799 629 A CB -0.013 19.104 19.000 0.195 0.000 1.081 629 A HN 0.254 nan 8.150 nan 0.000 0.509 630 R N 3.411 124.069 120.500 0.264 0.000 2.521 630 R HA 0.262 4.602 4.340 -0.000 0.000 0.295 630 R C -1.680 174.698 176.300 0.131 0.000 1.183 630 R CA -0.744 55.463 56.100 0.179 0.000 0.957 630 R CB 1.080 31.459 30.300 0.132 0.000 1.171 630 R HN 0.695 nan 8.270 nan 0.000 0.494 631 L N 4.136 125.396 121.223 0.062 0.000 2.361 631 L HA 0.174 4.514 4.340 -0.000 0.000 0.278 631 L C 0.125 177.054 176.870 0.098 0.000 1.113 631 L CA 0.561 55.333 54.840 -0.114 0.000 0.849 631 L CB 0.947 42.810 42.059 -0.326 0.000 1.155 631 L HN 0.540 nan 8.230 nan 0.000 0.452 632 Q N 3.116 122.965 119.800 0.081 0.000 2.222 632 Q HA 0.235 4.575 4.340 -0.000 0.000 0.211 632 Q C -0.379 175.694 176.000 0.121 0.000 1.013 632 Q CA -0.739 55.130 55.803 0.109 0.000 0.993 632 Q CB 0.514 29.273 28.738 0.035 0.000 1.151 632 Q HN 0.478 nan 8.270 nan 0.000 0.544 633 K N 1.027 121.385 120.400 -0.070 0.000 2.491 633 K HA -0.020 4.300 4.320 -0.000 0.000 0.279 633 K C -0.840 175.679 176.600 -0.135 0.000 1.026 633 K CA 0.012 56.127 56.287 -0.286 0.000 1.070 633 K CB 0.079 32.428 32.500 -0.252 0.000 0.887 633 K HN 0.372 nan 8.250 nan 0.000 0.481 634 L N 3.821 124.952 121.223 -0.153 0.000 2.426 634 L HA 0.107 4.447 4.340 -0.000 0.000 0.271 634 L C 0.133 176.987 176.870 -0.027 0.000 1.169 634 L CA -0.299 54.489 54.840 -0.086 0.000 0.836 634 L CB 0.442 42.438 42.059 -0.105 0.000 1.112 634 L HN 0.672 nan 8.230 nan 0.000 0.465 635 H N 1.483 120.512 119.070 -0.069 0.000 2.551 635 H HA 0.401 4.957 4.556 -0.000 0.000 0.321 635 H C -0.668 174.708 175.328 0.080 0.000 1.028 635 H CA -0.699 55.352 56.048 0.004 0.000 1.215 635 H CB 1.056 30.834 29.762 0.027 0.000 1.414 635 H HN 0.636 nan 8.280 nan 0.000 0.480 636 T N 1.642 115.955 114.554 -0.402 0.000 2.918 636 T HA 0.589 4.938 4.350 -0.000 0.000 0.286 636 T C -0.430 174.035 174.700 -0.392 0.000 1.026 636 T CA -1.101 60.823 62.100 -0.294 0.000 1.031 636 T CB 1.612 70.380 68.868 -0.166 0.000 1.046 636 T HN 0.481 nan 8.240 nan 0.000 0.479 637 S N 1.329 116.872 115.700 -0.261 0.000 2.668 637 S HA 0.543 5.013 4.470 -0.000 0.000 0.277 637 S C -0.925 173.621 174.600 -0.089 0.000 1.170 637 S CA -0.853 57.229 58.200 -0.196 0.000 0.994 637 S CB 0.338 63.396 63.200 -0.236 0.000 1.051 637 S HN 0.720 nan 8.310 nan 0.000 0.484 638 I N 3.570 124.111 120.570 -0.048 0.000 2.499 638 I HA 0.624 4.793 4.170 -0.000 0.000 0.296 638 I C 0.422 176.559 176.117 0.032 0.000 0.992 638 I CA -0.339 60.957 61.300 -0.007 0.000 1.297 638 I CB 1.655 39.639 38.000 -0.028 0.000 1.410 638 I HN 0.799 nan 8.210 nan 0.000 0.507 639 A N 4.801 127.668 122.820 0.079 0.000 2.943 639 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 639 A C 0.314 177.927 177.584 0.049 0.000 1.141 639 A CA 0.115 52.200 52.037 0.080 0.000 0.773 639 A CB 0.125 19.223 19.000 0.162 0.000 1.143 639 A HN 1.089 nan 8.150 nan 0.000 0.463 640 G N 2.638 111.449 108.800 0.019 0.000 2.536 640 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.280 640 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.280 640 G C 1.129 176.022 174.900 -0.012 0.000 1.152 640 G CA 0.741 45.844 45.100 0.005 0.000 0.970 640 G HN 1.561 nan 8.290 nan 0.000 0.549 641 R N 1.519 122.008 120.500 -0.019 0.000 2.313 641 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 641 R C 0.298 176.556 176.300 -0.069 0.000 0.958 641 R CA 0.701 56.777 56.100 -0.039 0.000 1.047 641 R CB -0.299 29.983 30.300 -0.030 0.000 0.955 641 R HN 0.408 nan 8.270 nan 0.000 0.481 642 N N 1.332 119.991 118.700 -0.070 0.000 2.513 642 N HA 0.220 4.960 4.740 -0.000 0.000 0.274 642 N C -1.209 174.191 175.510 -0.184 0.000 1.189 642 N CA -0.377 52.577 53.050 -0.161 0.000 0.975 642 N CB 1.282 39.681 38.487 -0.148 0.000 1.157 642 N HN 0.108 nan 8.380 nan 0.000 0.465 643 L N 2.165 123.194 121.223 -0.324 0.000 2.441 643 L HA 0.406 4.746 4.340 -0.000 0.000 0.270 643 L C -1.914 174.718 176.870 -0.398 0.000 0.973 643 L CA -0.642 54.046 54.840 -0.253 0.000 0.842 643 L CB 0.734 42.686 42.059 -0.178 0.000 1.239 643 L HN 0.436 nan 8.230 nan 0.000 0.406 644 Y N 5.892 126.041 120.300 -0.252 0.000 2.367 644 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 644 Y C 0.013 175.786 175.900 -0.212 0.000 0.979 644 Y CA -0.383 57.528 58.100 -0.314 0.000 1.161 644 Y CB 1.043 39.033 38.460 -0.783 0.000 1.155 644 Y HN 0.408 nan 8.280 nan 0.000 0.503 645 I N 4.246 124.865 120.570 0.082 0.000 2.354 645 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 645 I C -0.041 176.174 176.117 0.164 0.000 0.989 645 I CA -0.778 60.538 61.300 0.027 0.000 1.188 645 I CB 1.511 39.459 38.000 -0.087 0.000 1.342 645 I HN 0.449 nan 8.210 nan 0.000 0.457 646 R N 6.437 127.021 120.500 0.140 0.000 2.278 646 R HA 0.417 4.757 4.340 -0.000 0.000 0.322 646 R C -1.235 175.083 176.300 0.031 0.000 1.058 646 R CA -0.575 55.653 56.100 0.213 0.000 0.991 646 R CB 0.383 30.836 30.300 0.255 0.000 1.140 646 R HN 0.357 nan 8.270 nan 0.000 0.518 647 F N 2.109 122.142 119.950 0.139 0.000 2.443 647 F HA 0.205 4.731 4.527 -0.000 0.000 0.353 647 F C 0.685 176.500 175.800 0.025 0.000 1.101 647 F CA 0.300 58.324 58.000 0.040 0.000 1.226 647 F CB 1.103 40.160 39.000 0.095 0.000 1.140 647 F HN 0.382 nan 8.300 nan 0.000 0.557 648 Q N 2.067 121.922 119.800 0.092 0.000 2.315 648 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 648 Q C -1.353 174.667 176.000 0.033 0.000 1.053 648 Q CA -0.615 55.236 55.803 0.079 0.000 0.817 648 Q CB 2.168 30.936 28.738 0.049 0.000 1.326 648 Q HN 0.735 nan 8.270 nan 0.000 0.423 649 S N 2.534 118.300 115.700 0.110 0.000 2.558 649 S HA 0.472 4.942 4.470 -0.000 0.000 0.277 649 S C -1.400 173.294 174.600 0.156 0.000 1.143 649 S CA -0.785 57.501 58.200 0.143 0.000 0.865 649 S CB 1.225 64.585 63.200 0.268 0.000 1.102 649 S HN 0.745 nan 8.310 nan 0.000 0.454 650 R N 1.185 121.768 120.500 0.138 0.000 2.827 650 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 650 R C 0.492 176.877 176.300 0.141 0.000 1.048 650 R CA 0.601 56.771 56.100 0.116 0.000 1.173 650 R CB 0.384 30.750 30.300 0.109 0.000 1.070 650 R HN 0.805 nan 8.270 nan 0.000 0.498 651 S N -0.641 115.101 115.700 0.070 0.000 3.025 651 S HA 0.260 4.730 4.470 -0.000 0.000 0.251 651 S C 0.740 175.219 174.600 -0.202 0.000 0.954 651 S CA -0.251 57.962 58.200 0.021 0.000 1.092 651 S CB 0.719 63.928 63.200 0.015 0.000 1.079 651 S HN 1.080 nan 8.310 nan 0.000 0.543 652 G N 3.098 111.764 108.800 -0.222 0.000 2.622 652 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.307 652 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.307 652 G C 0.205 174.928 174.900 -0.295 0.000 1.226 652 G CA 0.820 45.635 45.100 -0.474 0.000 0.997 652 G HN 0.467 nan 8.290 nan 0.000 0.551 653 D N 1.856 122.047 120.400 -0.348 0.000 2.350 653 D HA 0.383 5.023 4.640 -0.000 0.000 0.213 653 D C 1.516 177.713 176.300 -0.171 0.000 1.031 653 D CA 0.831 54.712 54.000 -0.198 0.000 0.861 653 D CB 0.105 40.808 40.800 -0.161 0.000 0.926 653 D HN 0.756 nan 8.370 nan 0.000 0.520 654 A N 1.231 123.927 122.820 -0.207 0.000 2.386 654 A HA 0.124 4.444 4.320 -0.000 0.000 0.248 654 A C 1.382 178.910 177.584 -0.094 0.000 1.082 654 A CA -0.311 51.644 52.037 -0.137 0.000 0.789 654 A CB 0.787 19.708 19.000 -0.132 0.000 1.025 654 A HN 0.002 nan 8.150 nan 0.000 0.490 655 M N 1.412 120.969 119.600 -0.072 0.000 2.149 655 M HA -0.058 4.421 4.480 -0.000 0.000 0.261 655 M C 1.362 177.653 176.300 -0.015 0.000 1.064 655 M CA 2.572 57.845 55.300 -0.046 0.000 1.102 655 M CB -0.780 31.792 32.600 -0.046 0.000 1.369 655 M HN 1.692 nan 8.290 nan 0.000 0.408 656 G N -0.494 108.298 108.800 -0.013 0.000 2.144 656 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 656 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 656 G C 0.788 175.709 174.900 0.036 0.000 0.988 656 G CA 0.563 45.671 45.100 0.012 0.000 0.659 656 G HN 0.403 nan 8.290 nan 0.000 0.522 657 M N 0.042 119.660 119.600 0.029 0.000 2.117 657 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 657 M C 2.199 178.517 176.300 0.029 0.000 1.065 657 M CA 2.179 57.504 55.300 0.040 0.000 1.114 657 M CB -0.701 31.921 32.600 0.037 0.000 1.361 657 M HN 0.388 nan 8.290 nan 0.000 0.408 658 N N 0.156 118.864 118.700 0.014 0.000 2.216 658 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 658 N C 1.652 177.154 175.510 -0.014 0.000 1.017 658 N CA 1.018 54.068 53.050 0.001 0.000 0.861 658 N CB -0.057 38.429 38.487 -0.001 0.000 0.986 658 N HN 0.214 nan 8.380 nan 0.000 0.428 659 M N -0.200 119.397 119.600 -0.004 0.000 2.132 659 M HA -0.074 4.405 4.480 -0.000 0.000 0.263 659 M C 1.115 177.379 176.300 -0.060 0.000 1.065 659 M CA 1.132 56.421 55.300 -0.017 0.000 1.122 659 M CB -0.050 32.566 32.600 0.026 0.000 1.365 659 M HN 0.168 nan 8.290 nan 0.000 0.411 660 I N -0.321 120.259 120.570 0.018 0.000 2.546 660 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 660 I C 2.248 178.363 176.117 -0.003 0.000 1.163 660 I CA 0.895 62.247 61.300 0.087 0.000 1.457 660 I CB -1.220 36.914 38.000 0.223 0.000 1.092 660 I HN 0.254 nan 8.210 nan 0.000 0.434 661 S N 0.684 116.372 115.700 -0.020 0.000 2.383 661 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 661 S C 2.028 176.558 174.600 -0.115 0.000 1.026 661 S CA 1.137 59.313 58.200 -0.040 0.000 0.981 661 S CB -0.040 63.153 63.200 -0.012 0.000 0.818 661 S HN 0.388 nan 8.310 nan 0.000 0.472 662 K N 0.944 121.259 120.400 -0.143 0.000 2.057 662 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 662 K C 2.185 178.607 176.600 -0.296 0.000 1.050 662 K CA 1.213 57.396 56.287 -0.173 0.000 0.935 662 K CB -0.500 31.918 32.500 -0.138 0.000 0.715 662 K HN 0.362 nan 8.250 nan 0.000 0.439 663 G N -0.393 108.093 108.800 -0.524 0.000 2.422 663 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 663 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 663 G C 1.349 175.826 174.900 -0.704 0.000 1.140 663 G CA 1.175 45.668 45.100 -1.012 0.000 0.775 663 G HN 0.309 nan 8.290 nan 0.000 0.545 664 T N 0.597 114.885 114.554 -0.444 0.000 2.857 664 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 664 T C 2.160 176.664 174.700 -0.326 0.000 1.048 664 T CA 1.196 63.000 62.100 -0.493 0.000 1.139 664 T CB -0.071 68.589 68.868 -0.347 0.000 0.874 664 T HN 0.405 nan 8.240 nan 0.000 0.455 665 E N 0.693 120.772 120.200 -0.202 0.000 2.072 665 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 665 E C 2.231 178.779 176.600 -0.087 0.000 0.985 665 E CA 0.960 57.289 56.400 -0.118 0.000 0.801 665 E CB -0.052 29.593 29.700 -0.092 0.000 0.750 665 E HN 0.204 nan 8.360 nan 0.000 0.452 666 K N 0.820 121.155 120.400 -0.108 0.000 2.155 666 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 666 K C 1.775 178.386 176.600 0.017 0.000 1.052 666 K CA 1.082 57.339 56.287 -0.050 0.000 0.948 666 K CB -0.106 32.346 32.500 -0.080 0.000 0.728 666 K HN 0.080 nan 8.250 nan 0.000 0.448 667 A N 0.325 123.150 122.820 0.009 0.000 1.897 667 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 667 A C 2.050 179.751 177.584 0.195 0.000 1.181 667 A CA 1.198 53.325 52.037 0.151 0.000 0.620 667 A CB -0.534 18.582 19.000 0.193 0.000 0.821 667 A HN 0.287 nan 8.150 nan 0.000 0.443 668 L N -0.860 120.424 121.223 0.103 0.000 2.217 668 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 668 L C 2.808 179.751 176.870 0.122 0.000 1.107 668 L CA 1.196 56.118 54.840 0.137 0.000 0.783 668 L CB -0.264 41.832 42.059 0.061 0.000 0.919 668 L HN 0.461 nan 8.230 nan 0.000 0.442 669 S N 0.012 115.765 115.700 0.089 0.000 2.383 669 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 669 S C 2.036 176.740 174.600 0.172 0.000 1.026 669 S CA 1.379 59.644 58.200 0.109 0.000 0.981 669 S CB 0.031 63.267 63.200 0.061 0.000 0.818 669 S HN 0.202 nan 8.310 nan 0.000 0.472 670 K N 1.154 121.664 120.400 0.182 0.000 2.097 670 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 670 K C 1.859 178.652 176.600 0.322 0.000 1.050 670 K CA 1.063 57.492 56.287 0.237 0.000 0.938 670 K CB -0.811 31.843 32.500 0.257 0.000 0.718 670 K HN 0.363 nan 8.250 nan 0.000 0.442 671 L N 0.502 121.909 121.223 0.307 0.000 2.201 671 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 671 L C 2.141 179.191 176.870 0.300 0.000 1.105 671 L CA 1.752 56.767 54.840 0.292 0.000 0.775 671 L CB -0.569 41.657 42.059 0.278 0.000 0.913 671 L HN 0.451 nan 8.230 nan 0.000 0.440 672 H N -0.844 118.306 119.070 0.134 0.000 2.457 672 H HA -0.120 4.436 4.556 -0.000 0.000 0.294 672 H C 1.766 177.107 175.328 0.022 0.000 1.064 672 H CA 1.328 57.425 56.048 0.082 0.000 1.330 672 H CB 0.521 30.314 29.762 0.051 0.000 1.395 672 H HN 0.523 nan 8.280 nan 0.000 0.541 673 E N -0.182 120.022 120.200 0.007 0.000 2.072 673 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 673 E C 1.628 178.013 176.600 -0.357 0.000 0.985 673 E CA 1.128 57.405 56.400 -0.205 0.000 0.801 673 E CB -0.014 29.545 29.700 -0.234 0.000 0.750 673 E HN 0.572 nan 8.360 nan 0.000 0.452 674 Y N -0.978 119.139 120.300 -0.305 0.000 2.395 674 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 674 Y C 0.515 175.861 175.900 -0.923 0.000 1.123 674 Y CA 0.518 58.227 58.100 -0.652 0.000 1.227 674 Y CB 0.363 38.233 38.460 -0.985 0.000 1.012 674 Y HN -0.092 nan 8.280 nan 0.000 0.552 675 F N 0.810 120.686 119.950 -0.123 0.000 2.686 675 F HA 0.337 4.864 4.527 -0.000 0.000 0.365 675 F C -1.955 173.777 175.800 -0.113 0.000 1.196 675 F CA -2.372 55.557 58.000 -0.118 0.000 1.198 675 F CB 1.193 40.123 39.000 -0.117 0.000 1.454 675 F HN -0.173 nan 8.300 nan 0.000 0.539 676 P HA -0.117 nan 4.420 nan 0.000 0.226 676 P C 0.689 177.951 177.300 -0.064 0.000 1.153 676 P CA 1.254 64.206 63.100 -0.247 0.000 0.777 676 P CB 0.344 31.909 31.700 -0.226 0.000 0.794 677 E N -0.898 119.328 120.200 0.043 0.000 2.482 677 E HA 0.035 4.385 4.350 -0.000 0.000 0.196 677 E C 1.120 177.783 176.600 0.105 0.000 1.047 677 E CA -0.161 56.280 56.400 0.069 0.000 0.869 677 E CB -0.168 29.566 29.700 0.057 0.000 0.836 677 E HN 0.302 nan 8.360 nan 0.000 0.520 678 M N 1.740 121.440 119.600 0.166 0.000 2.245 678 M HA -0.026 4.454 4.480 -0.000 0.000 0.344 678 M C -0.301 176.079 176.300 0.133 0.000 1.170 678 M CA 0.637 56.019 55.300 0.138 0.000 1.135 678 M CB 0.677 33.377 32.600 0.168 0.000 1.574 678 M HN -0.140 nan 8.290 nan 0.000 0.452 679 Q N 5.195 125.011 119.800 0.027 0.000 2.309 679 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 679 Q C -1.538 174.426 176.000 -0.061 0.000 1.023 679 Q CA -0.543 55.248 55.803 -0.019 0.000 0.758 679 Q CB 1.241 29.974 28.738 -0.009 0.000 1.247 679 Q HN 0.797 nan 8.270 nan 0.000 0.455 680 I N 5.510 126.021 120.570 -0.098 0.000 2.372 680 I HA -0.072 4.097 4.170 -0.000 0.000 0.298 680 I C 1.144 177.226 176.117 -0.058 0.000 1.137 680 I CA -0.081 61.172 61.300 -0.079 0.000 1.314 680 I CB 0.482 38.424 38.000 -0.095 0.000 1.444 680 I HN 0.662 nan 8.210 nan 0.000 0.541 681 L N 7.022 128.213 121.223 -0.054 0.000 2.072 681 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 681 L C 0.887 177.746 176.870 -0.018 0.000 1.079 681 L CA 1.261 56.078 54.840 -0.038 0.000 0.752 681 L CB -0.033 41.996 42.059 -0.049 0.000 0.906 681 L HN 0.665 nan 8.230 nan 0.000 0.436 682 A N -2.369 120.445 122.820 -0.011 0.000 2.513 682 A HA 0.421 4.740 4.320 -0.000 0.000 0.296 682 A C 0.290 177.894 177.584 0.034 0.000 1.052 682 A CA 0.073 52.120 52.037 0.016 0.000 0.714 682 A CB 0.652 19.675 19.000 0.038 0.000 1.279 682 A HN -0.124 nan 8.150 nan 0.000 0.397 683 V N 1.615 121.549 119.914 0.034 0.000 2.594 683 V HA 0.016 4.136 4.120 -0.000 0.000 0.253 683 V C 1.016 177.163 176.094 0.090 0.000 1.069 683 V CA 2.637 64.965 62.300 0.047 0.000 1.082 683 V CB 0.187 32.023 31.823 0.021 0.000 0.680 683 V HN 1.096 nan 8.190 nan 0.000 0.469 684 S N -0.503 115.253 115.700 0.093 0.000 2.640 684 S HA 0.609 5.079 4.470 -0.000 0.000 0.320 684 S C 0.490 175.176 174.600 0.144 0.000 1.097 684 S CA -0.031 58.246 58.200 0.129 0.000 1.092 684 S CB 1.202 64.467 63.200 0.108 0.000 0.988 684 S HN 0.464 nan 8.310 nan 0.000 0.470 685 G N 3.122 112.047 108.800 0.207 0.000 3.609 685 G HA2 0.203 4.162 3.960 -0.000 0.000 0.280 685 G HA3 0.203 4.162 3.960 -0.000 0.000 0.280 685 G C 0.369 175.450 174.900 0.303 0.000 1.155 685 G CA -0.614 44.644 45.100 0.263 0.000 0.876 685 G HN 0.813 nan 8.290 nan 0.000 0.535 686 N N -1.442 117.394 118.700 0.225 0.000 2.741 686 N HA -0.230 4.509 4.740 -0.000 0.000 0.251 686 N C 0.233 175.884 175.510 0.235 0.000 1.112 686 N CA 0.753 53.914 53.050 0.184 0.000 0.750 686 N CB -1.570 36.997 38.487 0.132 0.000 1.119 686 N HN 0.525 nan 8.380 nan 0.000 0.561 687 Y N -0.501 119.880 120.300 0.135 0.000 2.485 687 Y HA 0.252 4.802 4.550 -0.000 0.000 0.260 687 Y C 1.665 177.643 175.900 0.131 0.000 1.173 687 Y CA -0.243 57.929 58.100 0.119 0.000 1.252 687 Y CB 0.037 38.612 38.460 0.193 0.000 1.123 687 Y HN 0.355 nan 8.280 nan 0.000 0.524 688 C N -0.878 118.503 119.300 0.136 0.000 2.473 688 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 688 C C 1.173 176.164 174.990 0.003 0.000 1.250 688 C CA 0.939 60.011 59.018 0.089 0.000 1.713 688 C CB -1.168 26.642 27.740 0.117 0.000 2.066 688 C HN 0.311 nan 8.230 nan 0.000 0.474 689 T N 0.898 115.453 114.554 0.001 0.000 2.829 689 T HA 0.401 4.751 4.350 -0.000 0.000 0.282 689 T C -1.017 173.713 174.700 0.051 0.000 0.990 689 T CA 0.094 62.218 62.100 0.040 0.000 1.028 689 T CB 1.433 70.317 68.868 0.026 0.000 0.951 689 T HN 0.312 nan 8.240 nan 0.000 0.460 690 D N 1.686 122.124 120.400 0.064 0.000 2.303 690 D HA 0.327 4.967 4.640 -0.000 0.000 0.236 690 D C 0.066 176.398 176.300 0.053 0.000 1.068 690 D CA -0.511 53.526 54.000 0.062 0.000 0.830 690 D CB 0.477 41.318 40.800 0.069 0.000 1.109 690 D HN 0.507 nan 8.370 nan 0.000 0.496 691 K N 0.771 121.201 120.400 0.049 0.000 3.274 691 K HA -0.235 4.085 4.320 -0.000 0.000 0.300 691 K C -0.582 176.036 176.600 0.030 0.000 1.230 691 K CA 0.828 57.139 56.287 0.041 0.000 0.884 691 K CB -0.901 31.625 32.500 0.043 0.000 1.242 691 K HN 0.333 nan 8.250 nan 0.000 0.467 692 K N 0.091 120.509 120.400 0.029 0.000 2.435 692 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 692 K C -2.704 173.904 176.600 0.012 0.000 0.954 692 K CA -2.079 54.220 56.287 0.019 0.000 0.820 692 K CB 1.401 33.916 32.500 0.026 0.000 1.292 692 K HN -0.229 nan 8.250 nan 0.000 0.436 693 P HA 0.271 nan 4.420 nan 0.000 0.271 693 P C -1.418 175.880 177.300 -0.004 0.000 1.216 693 P CA -0.384 62.708 63.100 -0.014 0.000 0.771 693 P CB 1.040 32.717 31.700 -0.039 0.000 0.864 694 A N 2.265 125.089 122.820 0.006 0.000 2.513 694 A HA 0.551 4.871 4.320 -0.000 0.000 0.296 694 A C 0.809 178.421 177.584 0.046 0.000 1.052 694 A CA -0.124 51.923 52.037 0.017 0.000 0.714 694 A CB 1.049 20.056 19.000 0.012 0.000 1.279 694 A HN 0.389 nan 8.150 nan 0.000 0.397 695 A N 1.863 124.714 122.820 0.051 0.000 2.019 695 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 695 A C 1.732 179.386 177.584 0.118 0.000 1.164 695 A CA 1.769 53.875 52.037 0.114 0.000 0.644 695 A CB -0.520 18.536 19.000 0.093 0.000 0.805 695 A HN 1.239 nan 8.150 nan 0.000 0.449 696 I N -0.236 120.347 120.570 0.021 0.000 2.315 696 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 696 I C 1.764 177.855 176.117 -0.044 0.000 1.117 696 I CA 1.443 62.703 61.300 -0.067 0.000 1.404 696 I CB -0.141 37.729 38.000 -0.217 0.000 1.071 696 I HN 0.270 nan 8.210 nan 0.000 0.419 697 N N 0.417 119.126 118.700 0.015 0.000 2.188 697 N HA -0.243 4.497 4.740 -0.000 0.000 0.184 697 N C 1.458 177.036 175.510 0.113 0.000 1.018 697 N CA 1.331 54.408 53.050 0.045 0.000 0.858 697 N CB -0.581 37.947 38.487 0.068 0.000 0.989 697 N HN 0.616 nan 8.380 nan 0.000 0.426 698 W N 1.292 122.572 121.300 -0.033 0.000 2.381 698 W HA -0.037 4.623 4.660 -0.000 0.000 0.301 698 W C 1.346 177.850 176.519 -0.024 0.000 1.205 698 W CA 0.790 58.127 57.345 -0.012 0.000 1.285 698 W CB -0.039 29.428 29.460 0.012 0.000 1.133 698 W HN -0.008 nan 8.180 nan 0.000 0.521 699 I N 0.257 120.795 120.570 -0.052 0.000 2.556 699 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 699 I C 2.248 178.254 176.117 -0.186 0.000 1.105 699 I CA 0.865 62.062 61.300 -0.173 0.000 1.436 699 I CB -0.423 37.547 38.000 -0.052 0.000 1.139 699 I HN -0.243 nan 8.210 nan 0.000 0.438 700 E N 1.061 121.170 120.200 -0.151 0.000 2.250 700 E HA 0.190 4.539 4.350 -0.000 0.000 0.192 700 E C 0.992 177.517 176.600 -0.125 0.000 0.986 700 E CA 0.691 56.994 56.400 -0.161 0.000 0.849 700 E CB 0.032 29.614 29.700 -0.198 0.000 0.797 700 E HN 0.395 nan 8.360 nan 0.000 0.482 701 G N 1.503 110.241 108.800 -0.104 0.000 2.705 701 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 701 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 701 G C -0.605 174.275 174.900 -0.033 0.000 1.285 701 G CA -0.169 44.889 45.100 -0.070 0.000 0.800 701 G HN 0.193 nan 8.290 nan 0.000 0.611 702 R N 0.958 121.455 120.500 -0.004 0.000 2.522 702 R HA 0.608 4.948 4.340 -0.000 0.000 0.283 702 R C 1.033 177.351 176.300 0.030 0.000 1.074 702 R CA 0.872 56.982 56.100 0.017 0.000 0.925 702 R CB 1.145 31.462 30.300 0.029 0.000 1.205 702 R HN 2.762 nan 8.270 nan 0.000 0.436 703 G N 3.464 112.283 108.800 0.033 0.000 2.556 703 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.283 703 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.283 703 G C -1.098 173.813 174.900 0.019 0.000 1.177 703 G CA -0.087 45.032 45.100 0.031 0.000 0.978 703 G HN 0.485 nan 8.290 nan 0.000 0.554 704 K N 1.459 121.871 120.400 0.019 0.000 2.248 704 K HA 0.550 4.870 4.320 -0.000 0.000 0.281 704 K C -0.275 176.326 176.600 0.002 0.000 1.054 704 K CA -0.155 56.136 56.287 0.008 0.000 0.903 704 K CB 1.432 33.936 32.500 0.007 0.000 1.077 704 K HN 0.424 nan 8.250 nan 0.000 0.474 705 S N 1.763 117.454 115.700 -0.015 0.000 2.499 705 S HA 0.469 4.939 4.470 -0.000 0.000 0.279 705 S C -0.046 174.537 174.600 -0.027 0.000 1.219 705 S CA -0.762 57.419 58.200 -0.032 0.000 1.062 705 S CB 0.995 64.160 63.200 -0.059 0.000 0.978 705 S HN 0.288 nan 8.310 nan 0.000 0.489 706 V N 3.090 122.989 119.914 -0.025 0.000 2.925 706 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 706 V C -0.602 175.480 176.094 -0.019 0.000 1.104 706 V CA -0.762 61.527 62.300 -0.018 0.000 0.954 706 V CB 2.087 33.904 31.823 -0.011 0.000 1.022 706 V HN 0.599 nan 8.190 nan 0.000 0.427 707 V N 2.772 122.678 119.914 -0.014 0.000 2.876 707 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 707 V C -1.031 175.062 176.094 -0.003 0.000 1.085 707 V CA -0.204 62.091 62.300 -0.008 0.000 0.945 707 V CB 1.945 33.765 31.823 -0.005 0.000 1.017 707 V HN 1.170 nan 8.190 nan 0.000 0.428 708 C N 5.323 124.619 119.300 -0.007 0.000 2.898 708 C HA 0.953 5.412 4.460 -0.000 0.000 0.304 708 C C -1.029 173.938 174.990 -0.038 0.000 1.237 708 C CA -0.016 58.993 59.018 -0.014 0.000 1.529 708 C CB 1.572 29.300 27.740 -0.020 0.000 2.021 708 C HN 1.124 nan 8.230 nan 0.000 0.474 709 E N 2.772 122.946 120.200 -0.043 0.000 2.430 709 E HA 0.812 5.162 4.350 -0.000 0.000 0.279 709 E C -1.306 175.240 176.600 -0.089 0.000 1.003 709 E CA -0.806 55.523 56.400 -0.118 0.000 0.801 709 E CB 1.780 31.465 29.700 -0.025 0.000 1.313 709 E HN 1.244 nan 8.360 nan 0.000 0.459 710 A N 0.690 123.410 122.820 -0.168 0.000 2.597 710 A HA 0.564 4.884 4.320 -0.000 0.000 0.292 710 A C -1.667 175.881 177.584 -0.060 0.000 1.057 710 A CA -0.728 51.270 52.037 -0.065 0.000 0.674 710 A CB 1.791 20.763 19.000 -0.048 0.000 1.278 710 A HN 0.391 nan 8.150 nan 0.000 0.416 711 V N 2.664 122.598 119.914 0.034 0.000 2.409 711 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 711 V C -0.676 175.441 176.094 0.038 0.000 1.020 711 V CA -0.508 61.834 62.300 0.070 0.000 0.848 711 V CB 1.339 33.233 31.823 0.120 0.000 0.990 711 V HN 0.639 nan 8.190 nan 0.000 0.430 712 I N 6.614 127.200 120.570 0.028 0.000 2.312 712 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 712 I C -2.296 173.837 176.117 0.027 0.000 1.008 712 I CA -2.946 58.367 61.300 0.020 0.000 1.226 712 I CB 1.112 39.118 38.000 0.010 0.000 1.371 712 I HN 0.338 nan 8.210 nan 0.000 0.468 713 P HA 0.016 nan 4.420 nan 0.000 0.266 713 P C 0.726 178.038 177.300 0.020 0.000 1.193 713 P CA 0.119 63.233 63.100 0.023 0.000 0.770 713 P CB 0.813 32.524 31.700 0.019 0.000 0.836 714 A N 3.642 126.473 122.820 0.019 0.000 1.940 714 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 714 A C 2.086 179.677 177.584 0.013 0.000 1.176 714 A CA 1.754 53.800 52.037 0.016 0.000 0.631 714 A CB -1.042 17.967 19.000 0.015 0.000 0.814 714 A HN 0.593 nan 8.150 nan 0.000 0.446 715 K N -0.249 120.159 120.400 0.012 0.000 2.057 715 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 715 K C 1.719 178.324 176.600 0.010 0.000 1.049 715 K CA 1.691 57.984 56.287 0.010 0.000 0.931 715 K CB -0.225 32.280 32.500 0.009 0.000 0.714 715 K HN 0.259 nan 8.250 nan 0.000 0.440 716 V N 0.724 120.644 119.914 0.011 0.000 2.548 716 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 716 V C 2.243 178.342 176.094 0.009 0.000 1.055 716 V CA 1.187 63.493 62.300 0.010 0.000 1.065 716 V CB 0.064 31.893 31.823 0.012 0.000 0.681 716 V HN 0.146 nan 8.190 nan 0.000 0.462 717 V N -0.062 119.858 119.914 0.010 0.000 2.515 717 V HA -0.222 3.897 4.120 -0.000 0.000 0.250 717 V C 2.515 178.613 176.094 0.007 0.000 1.058 717 V CA 2.199 64.505 62.300 0.009 0.000 1.064 717 V CB -0.721 31.108 31.823 0.011 0.000 0.675 717 V HN 0.468 nan 8.190 nan 0.000 0.461 718 R N -0.226 120.279 120.500 0.007 0.000 2.062 718 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 718 R C 2.306 178.609 176.300 0.005 0.000 1.125 718 R CA 1.477 57.580 56.100 0.006 0.000 0.966 718 R CB 0.019 30.323 30.300 0.006 0.000 0.861 718 R HN 0.597 nan 8.270 nan 0.000 0.433 719 E N -0.703 119.501 120.200 0.006 0.000 2.086 719 E HA -0.072 4.277 4.350 -0.000 0.000 0.190 719 E C 1.913 178.516 176.600 0.005 0.000 0.975 719 E CA 1.017 57.420 56.400 0.005 0.000 0.813 719 E CB 0.344 30.047 29.700 0.006 0.000 0.768 719 E HN 0.107 nan 8.360 nan 0.000 0.457 720 V N 1.067 120.985 119.914 0.006 0.000 2.379 720 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 720 V C 2.037 178.134 176.094 0.005 0.000 1.035 720 V CA 1.147 63.451 62.300 0.006 0.000 1.035 720 V CB -0.176 31.652 31.823 0.008 0.000 0.673 720 V HN 0.208 nan 8.190 nan 0.000 0.457 721 L N -0.321 120.905 121.223 0.005 0.000 2.567 721 L HA 0.185 4.525 4.340 -0.000 0.000 0.225 721 L C 0.625 177.495 176.870 0.001 0.000 1.119 721 L CA 0.034 54.876 54.840 0.003 0.000 0.871 721 L CB -0.087 41.974 42.059 0.004 0.000 1.036 721 L HN 0.251 nan 8.230 nan 0.000 0.459 722 K N 0.709 121.110 120.400 0.002 0.000 3.096 722 K HA -0.180 4.140 4.320 -0.000 0.000 0.266 722 K C 0.097 176.697 176.600 -0.000 0.000 1.043 722 K CA 0.932 57.219 56.287 0.000 0.000 0.758 722 K CB -2.317 30.182 32.500 -0.001 0.000 1.260 722 K HN 0.453 nan 8.250 nan 0.000 0.481 723 T N -1.679 112.876 114.554 0.001 0.000 2.637 723 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 723 T C -1.130 173.572 174.700 0.004 0.000 1.288 723 T CA 0.265 62.366 62.100 0.002 0.000 1.040 723 T CB 1.654 70.522 68.868 -0.000 0.000 1.644 723 T HN 0.279 nan 8.240 nan 0.000 0.480 724 T N -1.141 113.416 114.554 0.005 0.000 2.930 724 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 724 T C 1.077 175.783 174.700 0.011 0.000 1.052 724 T CA -0.262 61.842 62.100 0.008 0.000 1.017 724 T CB 1.079 69.952 68.868 0.008 0.000 1.137 724 T HN 0.452 nan 8.240 nan 0.000 0.511 725 T N 0.298 114.861 114.554 0.014 0.000 2.788 725 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 725 T C 1.662 176.374 174.700 0.019 0.000 1.044 725 T CA 1.699 63.810 62.100 0.019 0.000 1.139 725 T CB -0.356 68.527 68.868 0.025 0.000 0.867 725 T HN 0.821 nan 8.240 nan 0.000 0.454 726 E N 0.642 120.852 120.200 0.016 0.000 2.077 726 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 726 E C 2.345 178.952 176.600 0.013 0.000 0.989 726 E CA 0.994 57.403 56.400 0.015 0.000 0.800 726 E CB -0.152 29.555 29.700 0.012 0.000 0.746 726 E HN 0.481 nan 8.360 nan 0.000 0.452 727 A N 0.704 123.530 122.820 0.010 0.000 1.969 727 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 727 A C 2.135 179.724 177.584 0.008 0.000 1.169 727 A CA 1.072 53.113 52.037 0.007 0.000 0.635 727 A CB -0.267 18.735 19.000 0.004 0.000 0.810 727 A HN 0.252 nan 8.150 nan 0.000 0.445 728 M N -0.599 119.007 119.600 0.010 0.000 2.132 728 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 728 M C 2.103 178.413 176.300 0.016 0.000 1.065 728 M CA 1.293 56.599 55.300 0.011 0.000 1.122 728 M CB -0.956 31.651 32.600 0.011 0.000 1.365 728 M HN 0.414 nan 8.290 nan 0.000 0.411 729 I N -0.316 120.266 120.570 0.021 0.000 2.315 729 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 729 I C 2.302 178.432 176.117 0.023 0.000 1.117 729 I CA 1.017 62.333 61.300 0.027 0.000 1.404 729 I CB -0.274 37.744 38.000 0.031 0.000 1.071 729 I HN 0.222 nan 8.210 nan 0.000 0.419 730 E N 0.523 120.733 120.200 0.017 0.000 2.072 730 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 730 E C 2.188 178.797 176.600 0.014 0.000 0.985 730 E CA 1.011 57.420 56.400 0.015 0.000 0.801 730 E CB -0.006 29.700 29.700 0.011 0.000 0.750 730 E HN 0.211 nan 8.360 nan 0.000 0.452 731 V N 0.856 120.777 119.914 0.011 0.000 2.453 731 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 731 V C 2.068 178.171 176.094 0.015 0.000 1.048 731 V CA 1.816 64.121 62.300 0.009 0.000 1.049 731 V CB -0.636 31.188 31.823 0.002 0.000 0.672 731 V HN 0.308 nan 8.190 nan 0.000 0.457 732 N N 0.274 118.987 118.700 0.021 0.000 2.142 732 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 732 N C 1.659 177.192 175.510 0.039 0.000 1.023 732 N CA 1.443 54.511 53.050 0.031 0.000 0.852 732 N CB -0.188 38.319 38.487 0.033 0.000 0.998 732 N HN 0.450 nan 8.380 nan 0.000 0.424 733 I N 0.289 120.879 120.570 0.033 0.000 2.179 733 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 733 I C 1.391 177.529 176.117 0.035 0.000 1.088 733 I CA 0.964 62.285 61.300 0.034 0.000 1.357 733 I CB -0.225 37.791 38.000 0.027 0.000 1.051 733 I HN 0.262 nan 8.210 nan 0.000 0.409 734 N N 0.176 118.892 118.700 0.027 0.000 2.422 734 N HA -0.073 4.666 4.740 -0.000 0.000 0.181 734 N C 1.567 177.090 175.510 0.022 0.000 1.080 734 N CA 0.543 53.606 53.050 0.022 0.000 0.893 734 N CB 0.438 38.934 38.487 0.014 0.000 0.973 734 N HN 0.452 nan 8.380 nan 0.000 0.456 735 K N 0.760 121.175 120.400 0.024 0.000 2.267 735 K HA 0.131 4.450 4.320 -0.000 0.000 0.213 735 K C 1.043 177.664 176.600 0.034 0.000 1.060 735 K CA 0.147 56.445 56.287 0.017 0.000 0.935 735 K CB 0.203 32.707 32.500 0.007 0.000 1.096 735 K HN -0.169 nan 8.250 nan 0.000 0.468 736 N N 1.066 119.798 118.700 0.053 0.000 2.396 736 N HA -0.031 4.708 4.740 -0.000 0.000 0.180 736 N C 1.704 177.323 175.510 0.182 0.000 1.028 736 N CA 0.870 53.975 53.050 0.091 0.000 0.893 736 N CB 0.130 38.672 38.487 0.092 0.000 0.967 736 N HN 0.251 nan 8.380 nan 0.000 0.440 737 L N -0.966 120.345 121.223 0.146 0.000 2.416 737 L HA 0.141 4.481 4.340 -0.000 0.000 0.188 737 L C 1.999 178.962 176.870 0.155 0.000 1.145 737 L CA 0.283 55.229 54.840 0.177 0.000 0.826 737 L CB -0.576 41.528 42.059 0.075 0.000 1.064 737 L HN -0.161 nan 8.230 nan 0.000 0.490 738 V N 0.631 120.596 119.914 0.084 0.000 2.379 738 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 738 V C 2.588 178.710 176.094 0.047 0.000 1.044 738 V CA 1.957 64.293 62.300 0.060 0.000 1.036 738 V CB -1.228 30.617 31.823 0.036 0.000 0.664 738 V HN 0.574 nan 8.190 nan 0.000 0.453 739 G N -0.362 108.459 108.800 0.035 0.000 2.421 739 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 739 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 739 G C 1.839 176.730 174.900 -0.014 0.000 1.171 739 G CA 1.171 46.276 45.100 0.008 0.000 0.775 739 G HN 0.505 nan 8.290 nan 0.000 0.543 740 S N 0.967 116.657 115.700 -0.017 0.000 2.402 740 S HA 0.047 4.517 4.470 -0.000 0.000 0.229 740 S C 2.730 177.274 174.600 -0.094 0.000 1.021 740 S CA 1.060 59.185 58.200 -0.124 0.000 0.974 740 S CB -0.259 62.778 63.200 -0.273 0.000 0.800 740 S HN 0.585 nan 8.310 nan 0.000 0.484 741 A N 1.798 124.650 122.820 0.053 0.000 1.898 741 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 741 A C 2.044 179.639 177.584 0.018 0.000 1.181 741 A CA 1.328 53.415 52.037 0.084 0.000 0.620 741 A CB -0.482 18.593 19.000 0.125 0.000 0.819 741 A HN 0.357 nan 8.150 nan 0.000 0.442 742 M N -0.286 119.318 119.600 0.007 0.000 2.296 742 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 742 M C 2.219 178.504 176.300 -0.025 0.000 1.064 742 M CA 1.206 56.503 55.300 -0.006 0.000 1.109 742 M CB -1.513 31.085 32.600 -0.004 0.000 1.396 742 M HN 0.468 nan 8.290 nan 0.000 0.430 743 A N -0.626 122.166 122.820 -0.046 0.000 2.208 743 A HA 0.405 4.725 4.320 -0.000 0.000 0.209 743 A C 1.519 179.057 177.584 -0.077 0.000 1.161 743 A CA 0.836 52.834 52.037 -0.064 0.000 0.782 743 A CB -0.760 18.189 19.000 -0.085 0.000 0.816 743 A HN 0.632 nan 8.150 nan 0.000 0.477 744 G N -0.268 108.488 108.800 -0.074 0.000 2.291 744 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.271 744 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.271 744 G C 0.142 174.964 174.900 -0.129 0.000 1.099 744 G CA 0.508 45.564 45.100 -0.075 0.000 0.919 744 G HN 1.038 nan 8.290 nan 0.000 0.496 745 S N -0.449 115.125 115.700 -0.211 0.000 2.525 745 S HA 0.736 5.205 4.470 -0.000 0.000 0.278 745 S C 0.462 174.821 174.600 -0.402 0.000 1.234 745 S CA -0.831 57.156 58.200 -0.354 0.000 1.058 745 S CB 0.397 63.274 63.200 -0.538 0.000 0.983 745 S HN 0.407 nan 8.310 nan 0.000 0.495 746 I N 4.399 124.736 120.570 -0.388 0.000 2.390 746 I HA 0.387 4.557 4.170 -0.000 0.000 0.283 746 I C 1.270 176.970 176.117 -0.696 0.000 1.016 746 I CA 0.105 61.146 61.300 -0.432 0.000 1.151 746 I CB 0.166 38.024 38.000 -0.238 0.000 1.293 746 I HN 1.030 nan 8.210 nan 0.000 0.458 747 G N 4.820 112.920 108.800 -1.167 0.000 2.176 747 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 747 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 747 G C 0.797 175.232 174.900 -0.775 0.000 0.979 747 G CA 0.002 44.179 45.100 -1.537 0.000 0.641 747 G HN 0.907 nan 8.290 nan 0.000 0.530 748 G N -0.143 108.198 108.800 -0.765 0.000 4.294 748 G HA2 0.484 4.444 3.960 -0.000 0.000 0.301 748 G HA3 0.484 4.444 3.960 -0.000 0.000 0.301 748 G C 0.099 174.701 174.900 -0.497 0.000 1.321 748 G CA -0.465 44.338 45.100 -0.495 0.000 1.190 748 G HN 0.409 nan 8.290 nan 0.000 0.600 749 Y N 1.574 121.784 120.300 -0.150 0.000 2.903 749 Y HA 0.249 4.799 4.550 -0.000 0.000 0.387 749 Y C 0.718 176.615 175.900 -0.004 0.000 1.189 749 Y CA -0.862 57.205 58.100 -0.056 0.000 1.856 749 Y CB -0.373 38.081 38.460 -0.011 0.000 1.917 749 Y HN 0.566 nan 8.280 nan 0.000 0.448 750 N N -1.907 116.826 118.700 0.054 0.000 2.934 750 N HA 0.657 5.396 4.740 -0.000 0.000 0.253 750 N C 0.076 175.609 175.510 0.038 0.000 1.466 750 N CA -0.519 52.568 53.050 0.062 0.000 0.858 750 N CB 0.743 39.268 38.487 0.064 0.000 1.459 750 N HN -0.043 nan 8.380 nan 0.000 0.532 751 A N -0.260 122.602 122.820 0.070 0.000 1.844 751 A HA 0.075 4.395 4.320 -0.000 0.000 0.212 751 A C 0.781 178.445 177.584 0.134 0.000 1.221 751 A CA 1.655 53.731 52.037 0.065 0.000 0.607 751 A CB -0.982 18.044 19.000 0.044 0.000 0.878 751 A HN 0.999 nan 8.150 nan 0.000 0.451 752 H N -4.761 114.293 119.070 -0.027 0.000 3.345 752 H HA 0.641 5.197 4.556 -0.000 0.000 0.215 752 H C 0.705 176.011 175.328 -0.036 0.000 1.368 752 H CA 0.093 56.121 56.048 -0.034 0.000 1.211 752 H CB -0.161 29.583 29.762 -0.030 0.000 2.467 752 H HN 0.272 nan 8.280 nan 0.000 0.530 753 A N 1.255 124.037 122.820 -0.063 0.000 1.948 753 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 753 A C 2.554 180.036 177.584 -0.171 0.000 1.177 753 A CA 2.032 53.991 52.037 -0.131 0.000 0.636 753 A CB -0.874 18.094 19.000 -0.054 0.000 0.815 753 A HN 0.773 nan 8.150 nan 0.000 0.449 754 A N -0.069 122.674 122.820 -0.128 0.000 1.972 754 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 754 A C 1.947 179.440 177.584 -0.150 0.000 1.169 754 A CA 1.780 53.736 52.037 -0.136 0.000 0.635 754 A CB -0.600 18.345 19.000 -0.091 0.000 0.810 754 A HN 0.551 nan 8.150 nan 0.000 0.446 755 N N -0.097 118.507 118.700 -0.161 0.000 2.084 755 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 755 N C 1.476 176.881 175.510 -0.176 0.000 1.030 755 N CA 1.604 54.565 53.050 -0.148 0.000 0.849 755 N CB -0.389 38.020 38.487 -0.130 0.000 1.012 755 N HN 0.438 nan 8.380 nan 0.000 0.423 756 I N 0.207 120.624 120.570 -0.255 0.000 2.286 756 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 756 I C 2.219 178.250 176.117 -0.143 0.000 1.104 756 I CA 0.488 61.678 61.300 -0.183 0.000 1.397 756 I CB -0.491 37.389 38.000 -0.200 0.000 1.072 756 I HN -0.129 nan 8.210 nan 0.000 0.417 757 V N 0.201 119.993 119.914 -0.203 0.000 2.287 757 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 757 V C 2.466 178.348 176.094 -0.354 0.000 1.053 757 V CA 2.541 64.645 62.300 -0.326 0.000 1.027 757 V CB -1.135 30.417 31.823 -0.452 0.000 0.646 757 V HN 0.458 nan 8.190 nan 0.000 0.447 758 T N 0.198 114.605 114.554 -0.245 0.000 2.746 758 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 758 T C 2.025 176.718 174.700 -0.013 0.000 1.039 758 T CA 1.585 63.608 62.100 -0.128 0.000 1.142 758 T CB -0.404 68.410 68.868 -0.090 0.000 0.866 758 T HN 0.577 nan 8.240 nan 0.000 0.444 759 A N 1.034 123.840 122.820 -0.023 0.000 1.898 759 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 759 A C 2.264 179.878 177.584 0.051 0.000 1.181 759 A CA 1.088 53.132 52.037 0.012 0.000 0.620 759 A CB -0.685 18.311 19.000 -0.007 0.000 0.819 759 A HN 0.518 nan 8.150 nan 0.000 0.442 760 I N -1.978 118.633 120.570 0.069 0.000 2.315 760 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 760 I C 2.312 178.547 176.117 0.196 0.000 1.117 760 I CA 1.045 62.414 61.300 0.114 0.000 1.404 760 I CB -0.341 37.729 38.000 0.117 0.000 1.071 760 I HN 0.317 nan 8.210 nan 0.000 0.419 761 Y N 0.811 121.099 120.300 -0.020 0.000 2.200 761 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 761 Y C 2.405 178.302 175.900 -0.006 0.000 1.137 761 Y CA 1.138 59.230 58.100 -0.014 0.000 1.163 761 Y CB -0.584 37.868 38.460 -0.012 0.000 0.988 761 Y HN 0.075 nan 8.280 nan 0.000 0.518 762 I N -0.811 119.853 120.570 0.157 0.000 2.315 762 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 762 I C 2.497 178.646 176.117 0.054 0.000 1.117 762 I CA 1.153 62.504 61.300 0.086 0.000 1.404 762 I CB -0.545 37.497 38.000 0.069 0.000 1.071 762 I HN 0.111 nan 8.210 nan 0.000 0.419 763 A N -0.618 122.233 122.820 0.053 0.000 1.969 763 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 763 A C 2.000 179.594 177.584 0.016 0.000 1.169 763 A CA 1.368 53.424 52.037 0.033 0.000 0.635 763 A CB -0.772 18.248 19.000 0.033 0.000 0.810 763 A HN 0.568 nan 8.150 nan 0.000 0.445 764 C N -0.932 118.372 119.300 0.005 0.000 2.778 764 C HA 0.521 4.981 4.460 -0.000 0.000 0.294 764 C C 1.683 176.639 174.990 -0.056 0.000 1.331 764 C CA -0.203 58.798 59.018 -0.029 0.000 1.741 764 C CB -1.047 26.665 27.740 -0.046 0.000 2.106 764 C HN 1.042 nan 8.230 nan 0.000 0.603 765 G N 1.520 110.300 108.800 -0.034 0.000 2.176 765 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 765 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 765 G C -0.010 174.845 174.900 -0.075 0.000 1.024 765 G CA 0.086 45.164 45.100 -0.037 0.000 0.755 765 G HN 0.525 nan 8.290 nan 0.000 0.507 766 Q N 0.058 119.782 119.800 -0.127 0.000 2.318 766 Q HA 0.330 4.669 4.340 -0.000 0.000 0.222 766 Q C 0.013 175.973 176.000 -0.066 0.000 1.003 766 Q CA -0.612 55.056 55.803 -0.226 0.000 0.936 766 Q CB 0.590 28.921 28.738 -0.679 0.000 1.204 766 Q HN 0.318 nan 8.270 nan 0.000 0.524 767 D N 0.349 120.725 120.400 -0.040 0.000 2.359 767 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 767 D C 0.343 176.751 176.300 0.181 0.000 1.264 767 D CA -0.001 54.034 54.000 0.059 0.000 0.911 767 D CB 0.828 41.658 40.800 0.050 0.000 1.056 767 D HN 0.538 nan 8.370 nan 0.000 0.499 768 A N 3.767 126.685 122.820 0.163 0.000 2.067 768 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 768 A C 2.055 179.707 177.584 0.112 0.000 1.158 768 A CA 1.423 53.569 52.037 0.181 0.000 0.661 768 A CB -0.124 18.943 19.000 0.112 0.000 0.801 768 A HN 0.603 nan 8.150 nan 0.000 0.452 769 A N -0.662 122.212 122.820 0.090 0.000 2.067 769 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 769 A C 1.904 179.526 177.584 0.064 0.000 1.158 769 A CA 1.274 53.346 52.037 0.059 0.000 0.661 769 A CB -0.414 18.616 19.000 0.051 0.000 0.801 769 A HN 0.637 nan 8.150 nan 0.000 0.452 770 Q N -0.155 119.711 119.800 0.111 0.000 2.515 770 Q HA -0.118 4.222 4.340 -0.000 0.000 0.212 770 Q C 1.350 177.393 176.000 0.072 0.000 0.970 770 Q CA 0.792 56.667 55.803 0.120 0.000 0.941 770 Q CB -0.372 28.476 28.738 0.183 0.000 0.998 770 Q HN 1.019 nan 8.270 nan 0.000 0.518 771 N N -1.427 117.267 118.700 -0.010 0.000 2.443 771 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 771 N C 1.390 176.850 175.510 -0.083 0.000 1.037 771 N CA 0.681 53.645 53.050 -0.144 0.000 0.896 771 N CB -0.077 38.302 38.487 -0.179 0.000 0.959 771 N HN -0.071 nan 8.380 nan 0.000 0.442 772 V N 0.446 120.341 119.914 -0.032 0.000 2.255 772 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 772 V C 2.483 178.566 176.094 -0.019 0.000 1.051 772 V CA 2.232 64.517 62.300 -0.025 0.000 1.018 772 V CB -1.084 30.735 31.823 -0.006 0.000 0.641 772 V HN 0.700 nan 8.190 nan 0.000 0.445 773 G N -1.738 107.066 108.800 0.007 0.000 2.545 773 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 773 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 773 G C 1.702 176.625 174.900 0.039 0.000 1.144 773 G CA 0.730 45.849 45.100 0.032 0.000 0.813 773 G HN 0.484 nan 8.290 nan 0.000 0.531 774 S N 0.911 116.619 115.700 0.014 0.000 2.447 774 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 774 S C 2.477 177.048 174.600 -0.047 0.000 1.006 774 S CA 1.313 59.515 58.200 0.002 0.000 0.957 774 S CB -0.096 63.090 63.200 -0.022 0.000 0.773 774 S HN 0.525 nan 8.310 nan 0.000 0.507 775 S N 1.709 117.366 115.700 -0.072 0.000 2.527 775 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 775 S C 0.383 174.980 174.600 -0.004 0.000 0.985 775 S CA -0.279 57.877 58.200 -0.073 0.000 0.921 775 S CB -0.413 62.726 63.200 -0.102 0.000 0.772 775 S HN 0.269 nan 8.310 nan 0.000 0.529 776 N N 1.896 120.628 118.700 0.054 0.000 2.294 776 N HA 0.105 4.845 4.740 -0.000 0.000 0.263 776 N C -0.716 174.950 175.510 0.261 0.000 1.281 776 N CA 0.472 53.619 53.050 0.161 0.000 0.846 776 N CB 0.253 38.941 38.487 0.334 0.000 1.061 776 N HN 0.445 nan 8.380 nan 0.000 0.478 777 C N 3.810 123.278 119.300 0.280 0.000 3.113 777 C HA 0.566 5.026 4.460 -0.000 0.000 0.376 777 C C -0.862 174.333 174.990 0.341 0.000 1.077 777 C CA -0.999 58.187 59.018 0.281 0.000 1.253 777 C CB 0.444 28.258 27.740 0.124 0.000 1.637 777 C HN 0.756 nan 8.230 nan 0.000 0.535 778 I N 4.863 125.662 120.570 0.381 0.000 2.389 778 I HA 0.561 4.731 4.170 -0.000 0.000 0.288 778 I C -0.186 176.034 176.117 0.171 0.000 0.999 778 I CA 0.361 61.856 61.300 0.324 0.000 1.129 778 I CB 1.816 40.038 38.000 0.369 0.000 1.288 778 I HN 0.753 nan 8.210 nan 0.000 0.444 779 T N 8.257 122.894 114.554 0.137 0.000 2.758 779 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 779 T C -0.355 174.385 174.700 0.067 0.000 0.981 779 T CA -0.355 61.792 62.100 0.078 0.000 0.965 779 T CB 0.752 69.661 68.868 0.067 0.000 0.927 779 T HN 0.352 nan 8.240 nan 0.000 0.448 780 L N 3.867 125.117 121.223 0.045 0.000 2.346 780 L HA 0.705 5.044 4.340 -0.000 0.000 0.274 780 L C -0.304 176.592 176.870 0.044 0.000 1.007 780 L CA -0.852 54.022 54.840 0.057 0.000 0.818 780 L CB 1.853 43.962 42.059 0.083 0.000 1.284 780 L HN 0.426 nan 8.230 nan 0.000 0.424 781 M N 3.098 122.738 119.600 0.067 0.000 2.386 781 M HA 0.455 4.935 4.480 -0.000 0.000 0.293 781 M C -1.073 175.294 176.300 0.111 0.000 1.120 781 M CA -0.473 54.872 55.300 0.074 0.000 0.909 781 M CB 2.924 35.547 32.600 0.038 0.000 1.661 781 M HN 0.665 nan 8.290 nan 0.000 0.452 782 E N 1.608 121.906 120.200 0.162 0.000 2.449 782 E HA 0.832 5.182 4.350 -0.000 0.000 0.278 782 E C -1.454 175.215 176.600 0.114 0.000 0.992 782 E CA -1.224 55.248 56.400 0.121 0.000 0.807 782 E CB 1.710 31.474 29.700 0.106 0.000 1.350 782 E HN 0.663 nan 8.360 nan 0.000 0.462 783 A N 0.821 123.681 122.820 0.067 0.000 2.407 783 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 783 A C -0.104 177.508 177.584 0.047 0.000 1.082 783 A CA 0.102 52.171 52.037 0.053 0.000 0.785 783 A CB 0.952 19.971 19.000 0.030 0.000 1.020 783 A HN 0.457 nan 8.150 nan 0.000 0.489 784 S N -0.761 114.967 115.700 0.048 0.000 2.625 784 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 784 S C -0.155 174.462 174.600 0.028 0.000 1.161 784 S CA 0.728 58.950 58.200 0.036 0.000 0.820 784 S CB 1.176 64.427 63.200 0.085 0.000 1.137 784 S HN 2.788 nan 8.310 nan 0.000 0.470 785 G N 2.292 111.102 108.800 0.016 0.000 2.757 785 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.638 785 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.638 785 G C -2.097 172.807 174.900 0.006 0.000 1.344 785 G CA -0.129 44.979 45.100 0.014 0.000 0.855 785 G HN 0.590 nan 8.290 nan 0.000 0.537 786 P HA -0.019 nan 4.420 nan 0.000 0.221 786 P C 1.637 178.940 177.300 0.004 0.000 1.150 786 P CA 2.459 65.560 63.100 0.003 0.000 0.800 786 P CB -0.142 31.560 31.700 0.003 0.000 0.787 787 T N -5.468 109.090 114.554 0.007 0.000 3.086 787 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 787 T C 0.879 175.583 174.700 0.008 0.000 1.074 787 T CA 0.136 62.240 62.100 0.007 0.000 0.988 787 T CB -0.941 67.932 68.868 0.008 0.000 0.988 787 T HN -0.038 nan 8.240 nan 0.000 0.530 788 N N 1.079 119.784 118.700 0.010 0.000 2.741 788 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 788 N C 0.278 175.798 175.510 0.017 0.000 1.115 788 N CA 1.176 54.233 53.050 0.012 0.000 0.724 788 N CB -1.448 37.044 38.487 0.007 0.000 1.090 788 N HN 0.758 nan 8.380 nan 0.000 0.558 789 E N -1.105 119.107 120.200 0.019 0.000 2.511 789 E HA 0.088 4.437 4.350 -0.000 0.000 0.209 789 E C -0.602 176.014 176.600 0.026 0.000 0.986 789 E CA -0.249 56.163 56.400 0.020 0.000 0.974 789 E CB 0.351 30.061 29.700 0.015 0.000 1.030 789 E HN 0.395 nan 8.360 nan 0.000 0.490 790 D N 0.845 121.264 120.400 0.032 0.000 2.313 790 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 790 D C -0.468 175.867 176.300 0.058 0.000 1.094 790 D CA -0.338 53.687 54.000 0.042 0.000 0.925 790 D CB 1.670 42.498 40.800 0.046 0.000 1.188 790 D HN -0.047 nan 8.370 nan 0.000 0.430 791 L N 2.748 124.006 121.223 0.059 0.000 2.283 791 L HA 0.209 4.549 4.340 -0.000 0.000 0.281 791 L C -1.169 175.756 176.870 0.091 0.000 1.033 791 L CA -0.742 54.138 54.840 0.066 0.000 0.848 791 L CB 0.297 42.375 42.059 0.033 0.000 1.226 791 L HN 0.227 nan 8.230 nan 0.000 0.429 792 Y N 5.853 126.160 120.300 0.011 0.000 2.377 792 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 792 Y C -0.520 175.389 175.900 0.014 0.000 1.108 792 Y CA -0.073 58.034 58.100 0.011 0.000 1.308 792 Y CB 0.738 39.203 38.460 0.009 0.000 1.216 792 Y HN 0.643 nan 8.280 nan 0.000 0.518 793 I N 6.017 126.188 120.570 -0.666 0.000 2.647 793 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 793 I C -1.369 174.338 176.117 -0.683 0.000 1.078 793 I CA -0.377 60.630 61.300 -0.489 0.000 1.048 793 I CB 1.622 39.496 38.000 -0.211 0.000 1.239 793 I HN 0.746 nan 8.210 nan 0.000 0.421 794 S N 5.755 121.225 115.700 -0.383 0.000 2.549 794 S HA 0.701 5.171 4.470 -0.000 0.000 0.280 794 S C -1.235 173.322 174.600 -0.071 0.000 1.109 794 S CA -0.667 57.405 58.200 -0.213 0.000 0.905 794 S CB 1.564 64.712 63.200 -0.087 0.000 1.081 794 S HN 0.682 nan 8.310 nan 0.000 0.477 795 C N 2.122 121.398 119.300 -0.039 0.000 2.441 795 C HA 0.833 5.293 4.460 -0.000 0.000 0.318 795 C C -0.151 174.848 174.990 0.016 0.000 1.222 795 C CA -0.352 58.670 59.018 0.006 0.000 1.474 795 C CB 1.220 28.962 27.740 0.002 0.000 2.125 795 C HN 0.971 nan 8.230 nan 0.000 0.479 796 T N 4.746 119.326 114.554 0.043 0.000 2.815 796 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 796 T C -0.455 174.275 174.700 0.050 0.000 1.000 796 T CA -0.210 61.902 62.100 0.020 0.000 0.958 796 T CB 0.736 69.597 68.868 -0.011 0.000 0.944 796 T HN 0.560 nan 8.240 nan 0.000 0.442 797 M N 5.278 124.893 119.600 0.025 0.000 2.006 797 M HA 0.275 4.755 4.480 -0.000 0.000 0.314 797 M C -1.897 174.409 176.300 0.010 0.000 0.926 797 M CA -2.134 53.201 55.300 0.058 0.000 0.906 797 M CB 2.442 35.072 32.600 0.049 0.000 1.422 797 M HN 0.249 nan 8.290 nan 0.000 0.397 798 P HA 0.002 nan 4.420 nan 0.000 0.241 798 P C 0.157 177.446 177.300 -0.018 0.000 1.191 798 P CA 0.698 63.745 63.100 -0.089 0.000 0.771 798 P CB 0.229 31.775 31.700 -0.257 0.000 0.929 799 S N -1.205 114.520 115.700 0.043 0.000 2.598 799 S HA 0.327 4.797 4.470 -0.000 0.000 0.209 799 S C -0.109 174.533 174.600 0.071 0.000 1.029 799 S CA -0.640 57.593 58.200 0.056 0.000 1.172 799 S CB -1.232 62.015 63.200 0.079 0.000 1.427 799 S HN -0.097 nan 8.310 nan 0.000 0.418 800 I N 2.434 123.044 120.570 0.067 0.000 2.421 800 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 800 I C 0.098 176.282 176.117 0.111 0.000 1.089 800 I CA 0.189 61.551 61.300 0.103 0.000 1.354 800 I CB 0.352 38.405 38.000 0.089 0.000 1.413 800 I HN 0.394 nan 8.210 nan 0.000 0.513 801 E N 7.538 127.834 120.200 0.159 0.000 2.046 801 E HA 0.607 4.957 4.350 -0.000 0.000 0.279 801 E C -0.642 176.000 176.600 0.070 0.000 0.989 801 E CA -0.152 56.315 56.400 0.111 0.000 0.798 801 E CB 1.620 31.389 29.700 0.115 0.000 1.086 801 E HN 0.474 nan 8.360 nan 0.000 0.399 802 I N 1.557 122.115 120.570 -0.020 0.000 3.004 802 I HA 0.722 4.892 4.170 -0.000 0.000 0.305 802 I C -0.925 175.121 176.117 -0.119 0.000 1.312 802 I CA -0.514 60.703 61.300 -0.137 0.000 0.992 802 I CB 2.173 40.110 38.000 -0.105 0.000 1.282 802 I HN 0.577 nan 8.210 nan 0.000 0.449 803 G N 0.795 109.501 108.800 -0.157 0.000 2.632 803 G HA2 0.430 4.390 3.960 -0.000 0.000 0.292 803 G HA3 0.430 4.390 3.960 -0.000 0.000 0.292 803 G C -0.457 174.369 174.900 -0.123 0.000 1.465 803 G CA 0.239 45.266 45.100 -0.123 0.000 0.824 803 G HN 0.617 nan 8.290 nan 0.000 0.509 804 T N -2.694 111.799 114.554 -0.102 0.000 3.084 804 T HA 0.458 4.808 4.350 -0.000 0.000 0.270 804 T C 0.494 175.150 174.700 -0.074 0.000 1.008 804 T CA 0.631 62.680 62.100 -0.085 0.000 0.900 804 T CB -0.177 68.649 68.868 -0.070 0.000 1.084 804 T HN 1.600 nan 8.240 nan 0.000 0.538 805 V N -2.285 117.579 119.914 -0.082 0.000 2.876 805 V HA 0.954 5.074 4.120 -0.000 0.000 0.312 805 V C 0.291 176.347 176.094 -0.062 0.000 1.085 805 V CA -0.359 61.900 62.300 -0.069 0.000 0.945 805 V CB 0.835 32.611 31.823 -0.078 0.000 1.017 805 V HN 0.901 nan 8.190 nan 0.000 0.428 806 G N 0.818 109.592 108.800 -0.043 0.000 2.758 806 G HA2 0.445 4.404 3.960 -0.000 0.000 0.686 806 G HA3 0.445 4.404 3.960 -0.000 0.000 0.686 806 G C 0.770 175.653 174.900 -0.029 0.000 1.389 806 G CA 0.200 45.281 45.100 -0.031 0.000 0.845 806 G HN 3.093 nan 8.290 nan 0.000 0.572 807 G N -0.173 108.619 108.800 -0.014 0.000 2.550 807 G HA2 0.186 4.146 3.960 -0.000 0.000 0.277 807 G HA3 0.186 4.146 3.960 -0.000 0.000 0.277 807 G C 1.902 176.800 174.900 -0.003 0.000 1.190 807 G CA 1.816 46.911 45.100 -0.008 0.000 0.971 807 G HN 2.516 nan 8.290 nan 0.000 0.559 808 G N -0.436 108.360 108.800 -0.006 0.000 2.598 808 G HA2 0.228 4.188 3.960 -0.000 0.000 0.215 808 G HA3 0.228 4.188 3.960 -0.000 0.000 0.215 808 G C 1.791 176.683 174.900 -0.012 0.000 1.131 808 G CA 2.222 47.324 45.100 0.002 0.000 0.785 808 G HN 1.924 nan 8.290 nan 0.000 0.539 809 T N -1.832 112.704 114.554 -0.030 0.000 3.118 809 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 809 T C 1.810 176.492 174.700 -0.030 0.000 1.139 809 T CA 0.622 62.700 62.100 -0.037 0.000 1.085 809 T CB -0.160 68.675 68.868 -0.055 0.000 0.934 809 T HN 0.091 nan 8.240 nan 0.000 0.518 810 N N 1.019 119.706 118.700 -0.021 0.000 2.446 810 N HA 0.200 4.940 4.740 -0.000 0.000 0.179 810 N C 0.407 175.902 175.510 -0.026 0.000 1.054 810 N CA 0.218 53.255 53.050 -0.020 0.000 0.905 810 N CB -0.175 38.305 38.487 -0.011 0.000 0.973 810 N HN 0.503 nan 8.380 nan 0.000 0.448 811 L N 0.812 122.023 121.223 -0.021 0.000 2.395 811 L HA 0.195 4.535 4.340 -0.000 0.000 0.269 811 L C 1.682 178.524 176.870 -0.048 0.000 1.133 811 L CA -0.394 54.426 54.840 -0.034 0.000 0.812 811 L CB 1.049 43.110 42.059 0.002 0.000 1.125 811 L HN -0.077 nan 8.230 nan 0.000 0.452 812 L N 2.168 123.343 121.223 -0.081 0.000 2.072 812 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 812 L C -0.426 176.410 176.870 -0.057 0.000 1.079 812 L CA 1.123 55.917 54.840 -0.076 0.000 0.752 812 L CB -1.359 40.636 42.059 -0.107 0.000 0.906 812 L HN 0.581 nan 8.230 nan 0.000 0.436 813 P HA -0.169 nan 4.420 nan 0.000 0.217 813 P C 1.386 178.677 177.300 -0.015 0.000 1.150 813 P CA 1.131 64.213 63.100 -0.030 0.000 0.832 813 P CB 0.085 31.777 31.700 -0.013 0.000 0.787 814 Q N -0.700 119.093 119.800 -0.011 0.000 2.172 814 Q HA -0.101 4.238 4.340 -0.000 0.000 0.200 814 Q C 2.255 178.244 176.000 -0.017 0.000 0.964 814 Q CA 1.300 57.098 55.803 -0.009 0.000 0.855 814 Q CB -0.638 28.096 28.738 -0.007 0.000 0.918 814 Q HN 0.378 nan 8.270 nan 0.000 0.444 815 Q N -0.852 118.934 119.800 -0.023 0.000 2.297 815 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 815 Q C 1.839 177.829 176.000 -0.017 0.000 0.962 815 Q CA 0.887 56.676 55.803 -0.023 0.000 0.879 815 Q CB -0.012 28.709 28.738 -0.029 0.000 0.947 815 Q HN 0.415 nan 8.270 nan 0.000 0.462 816 A N -0.121 122.689 122.820 -0.016 0.000 1.930 816 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 816 A C 2.176 179.759 177.584 -0.001 0.000 1.175 816 A CA 1.027 53.058 52.037 -0.010 0.000 0.627 816 A CB -0.662 18.330 19.000 -0.013 0.000 0.815 816 A HN 0.458 nan 8.150 nan 0.000 0.443 817 C N -0.904 118.396 119.300 -0.000 0.000 2.450 817 C HA 0.080 4.540 4.460 -0.000 0.000 0.279 817 C C 2.579 177.574 174.990 0.008 0.000 1.335 817 C CA 0.712 59.734 59.018 0.007 0.000 1.749 817 C CB -1.383 26.361 27.740 0.007 0.000 1.963 817 C HN 0.617 nan 8.230 nan 0.000 0.501 818 L N 0.142 121.363 121.223 -0.003 0.000 2.141 818 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 818 L C 2.709 179.586 176.870 0.011 0.000 1.094 818 L CA 1.376 56.213 54.840 -0.005 0.000 0.763 818 L CB -0.626 41.421 42.059 -0.020 0.000 0.908 818 L HN 0.426 nan 8.230 nan 0.000 0.437 819 Q N -0.709 119.097 119.800 0.010 0.000 2.230 819 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 819 Q C 2.322 178.341 176.000 0.031 0.000 0.963 819 Q CA 1.122 56.934 55.803 0.016 0.000 0.866 819 Q CB -0.003 28.738 28.738 0.005 0.000 0.931 819 Q HN 0.528 nan 8.270 nan 0.000 0.452 820 M N 0.022 119.643 119.600 0.034 0.000 2.080 820 M HA -0.203 4.276 4.480 -0.000 0.000 0.260 820 M C 1.747 178.103 176.300 0.092 0.000 1.068 820 M CA 1.505 56.835 55.300 0.050 0.000 1.109 820 M CB -0.105 32.523 32.600 0.047 0.000 1.342 820 M HN 0.204 nan 8.290 nan 0.000 0.405 821 L N -0.915 120.373 121.223 0.109 0.000 2.492 821 L HA 0.140 4.480 4.340 -0.000 0.000 0.223 821 L C 1.247 178.247 176.870 0.216 0.000 1.132 821 L CA 0.269 55.230 54.840 0.202 0.000 0.850 821 L CB -0.547 41.567 42.059 0.091 0.000 0.966 821 L HN 0.624 nan 8.230 nan 0.000 0.454 822 G N 0.753 109.623 108.800 0.117 0.000 2.160 822 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 822 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 822 G C 0.547 175.491 174.900 0.074 0.000 1.022 822 G CA 0.360 45.515 45.100 0.091 0.000 0.741 822 G HN 0.369 nan 8.290 nan 0.000 0.508 823 V N -3.410 116.532 119.914 0.047 0.000 3.252 823 V HA 0.486 4.606 4.120 -0.000 0.000 0.320 823 V C 0.671 176.762 176.094 -0.006 0.000 1.459 823 V CA 0.323 62.632 62.300 0.016 0.000 1.095 823 V CB 0.893 32.713 31.823 -0.005 0.000 0.997 823 V HN 0.401 nan 8.190 nan 0.000 0.469 824 Q N 2.066 121.865 119.800 -0.002 0.000 2.311 824 Q HA 0.470 4.810 4.340 -0.000 0.000 0.272 824 Q C 0.746 176.736 176.000 -0.017 0.000 1.012 824 Q CA 1.872 57.667 55.803 -0.014 0.000 0.891 824 Q CB 0.938 29.670 28.738 -0.009 0.000 1.201 824 Q HN 1.157 nan 8.270 nan 0.000 0.391 825 G N 2.577 111.361 108.800 -0.028 0.000 2.693 825 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.226 825 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.226 825 G C -0.886 173.993 174.900 -0.034 0.000 1.354 825 G CA -0.318 44.765 45.100 -0.028 0.000 0.873 825 G HN 1.000 nan 8.290 nan 0.000 0.562 826 A N -1.143 121.659 122.820 -0.029 0.000 2.289 826 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 826 A C 0.651 178.232 177.584 -0.004 0.000 1.208 826 A CA 0.595 52.611 52.037 -0.035 0.000 0.845 826 A CB 0.875 19.854 19.000 -0.035 0.000 1.125 826 A HN 2.256 nan 8.150 nan 0.000 0.517 827 C N 3.946 123.244 119.300 -0.003 0.000 2.555 827 C HA 0.253 4.713 4.460 -0.000 0.000 0.385 827 C C 1.529 176.545 174.990 0.043 0.000 1.296 827 C CA -0.298 58.731 59.018 0.018 0.000 1.757 827 C CB -1.238 26.512 27.740 0.016 0.000 2.445 827 C HN 1.001 nan 8.230 nan 0.000 0.571 828 K N 2.455 122.883 120.400 0.046 0.000 2.031 828 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 828 K C 1.436 178.072 176.600 0.059 0.000 1.049 828 K CA 1.512 57.836 56.287 0.061 0.000 0.939 828 K CB 0.048 32.575 32.500 0.046 0.000 0.717 828 K HN 0.706 nan 8.250 nan 0.000 0.438 829 D N 0.590 121.016 120.400 0.044 0.000 2.219 829 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 829 D C 0.239 176.566 176.300 0.045 0.000 0.970 829 D CA 1.033 55.056 54.000 0.039 0.000 0.851 829 D CB -0.004 40.813 40.800 0.029 0.000 0.943 829 D HN 0.056 nan 8.370 nan 0.000 0.488 830 N N 0.077 118.807 118.700 0.050 0.000 2.685 830 N HA 0.176 4.916 4.740 -0.000 0.000 0.252 830 N C -2.945 172.601 175.510 0.060 0.000 1.261 830 N CA -1.563 51.518 53.050 0.053 0.000 0.768 830 N CB 1.361 39.871 38.487 0.039 0.000 1.304 830 N HN -0.309 nan 8.380 nan 0.000 0.536 831 P HA 0.166 nan 4.420 nan 0.000 0.262 831 P C 0.793 178.117 177.300 0.041 0.000 1.182 831 P CA 0.927 64.091 63.100 0.107 0.000 0.761 831 P CB 0.505 32.364 31.700 0.264 0.000 0.795 832 G N 2.723 111.506 108.800 -0.028 0.000 2.159 832 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 832 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 832 G C 1.049 175.938 174.900 -0.019 0.000 0.977 832 G CA 0.545 45.621 45.100 -0.040 0.000 0.652 832 G HN 0.538 nan 8.290 nan 0.000 0.531 833 E N 0.935 121.132 120.200 -0.005 0.000 2.107 833 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 833 E C 2.235 178.833 176.600 -0.003 0.000 0.982 833 E CA 1.694 58.098 56.400 0.005 0.000 0.809 833 E CB -0.297 29.415 29.700 0.019 0.000 0.756 833 E HN 0.446 nan 8.360 nan 0.000 0.459 834 N N 0.322 119.015 118.700 -0.013 0.000 2.216 834 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 834 N C 1.539 177.025 175.510 -0.039 0.000 1.017 834 N CA 1.432 54.471 53.050 -0.018 0.000 0.861 834 N CB -0.467 38.008 38.487 -0.021 0.000 0.986 834 N HN 0.294 nan 8.380 nan 0.000 0.428 835 A N 1.366 124.156 122.820 -0.051 0.000 1.930 835 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 835 A C 2.235 179.790 177.584 -0.049 0.000 1.175 835 A CA 0.900 52.900 52.037 -0.061 0.000 0.627 835 A CB -0.284 18.674 19.000 -0.071 0.000 0.815 835 A HN 0.168 nan 8.150 nan 0.000 0.443 836 R N -1.116 119.363 120.500 -0.035 0.000 2.115 836 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 836 R C 2.421 178.699 176.300 -0.036 0.000 1.111 836 R CA 1.524 57.608 56.100 -0.026 0.000 0.976 836 R CB -0.173 30.121 30.300 -0.011 0.000 0.870 836 R HN 0.629 nan 8.270 nan 0.000 0.445 837 Q N 0.980 120.757 119.800 -0.039 0.000 2.119 837 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 837 Q C 1.835 177.753 176.000 -0.135 0.000 0.972 837 Q CA 1.225 56.991 55.803 -0.062 0.000 0.847 837 Q CB -0.194 28.534 28.738 -0.017 0.000 0.903 837 Q HN 0.202 nan 8.270 nan 0.000 0.433 838 L N 0.005 121.163 121.223 -0.108 0.000 2.141 838 L HA 0.098 4.438 4.340 -0.000 0.000 0.209 838 L C 1.998 178.811 176.870 -0.094 0.000 1.094 838 L CA 1.943 56.710 54.840 -0.121 0.000 0.763 838 L CB -0.939 41.065 42.059 -0.092 0.000 0.908 838 L HN 0.249 nan 8.230 nan 0.000 0.437 839 A N -0.573 122.210 122.820 -0.063 0.000 1.930 839 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 839 A C 2.415 179.971 177.584 -0.047 0.000 1.175 839 A CA 1.439 53.459 52.037 -0.028 0.000 0.627 839 A CB -0.453 18.538 19.000 -0.014 0.000 0.815 839 A HN 0.465 nan 8.150 nan 0.000 0.443 840 R N -0.713 119.740 120.500 -0.078 0.000 2.092 840 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 840 R C 1.886 178.104 176.300 -0.138 0.000 1.119 840 R CA 1.413 57.461 56.100 -0.087 0.000 0.970 840 R CB -0.408 29.844 30.300 -0.079 0.000 0.864 840 R HN 0.558 nan 8.270 nan 0.000 0.440 841 I N 0.124 120.555 120.570 -0.231 0.000 2.315 841 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 841 I C 2.176 178.207 176.117 -0.143 0.000 1.117 841 I CA 0.930 62.051 61.300 -0.298 0.000 1.404 841 I CB -0.095 37.628 38.000 -0.461 0.000 1.071 841 I HN -0.050 nan 8.210 nan 0.000 0.419 842 V N -0.162 119.703 119.914 -0.083 0.000 2.307 842 V HA -0.338 3.782 4.120 -0.000 0.000 0.245 842 V C 2.533 178.605 176.094 -0.035 0.000 1.045 842 V CA 1.919 64.203 62.300 -0.027 0.000 1.024 842 V CB -0.483 31.367 31.823 0.046 0.000 0.651 842 V HN 0.637 nan 8.190 nan 0.000 0.449 843 C N 0.817 120.097 119.300 -0.034 0.000 2.435 843 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 843 C C 2.880 177.851 174.990 -0.031 0.000 1.321 843 C CA 0.884 59.886 59.018 -0.026 0.000 1.752 843 C CB -1.510 26.218 27.740 -0.019 0.000 1.959 843 C HN 0.648 nan 8.230 nan 0.000 0.500 844 G N -0.710 108.065 108.800 -0.042 0.000 2.403 844 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.216 844 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.216 844 G C 1.774 176.660 174.900 -0.023 0.000 1.154 844 G CA 1.453 46.535 45.100 -0.030 0.000 0.784 844 G HN 0.523 nan 8.290 nan 0.000 0.538 845 T N 0.855 115.388 114.554 -0.034 0.000 2.904 845 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 845 T C 2.512 177.188 174.700 -0.040 0.000 1.059 845 T CA 0.879 62.962 62.100 -0.028 0.000 1.137 845 T CB -0.077 68.771 68.868 -0.033 0.000 0.879 845 T HN 0.045 nan 8.240 nan 0.000 0.467 846 V N 1.688 121.571 119.914 -0.051 0.000 2.343 846 V HA -0.178 3.941 4.120 -0.000 0.000 0.247 846 V C 2.434 178.509 176.094 -0.031 0.000 1.051 846 V CA 1.728 63.989 62.300 -0.066 0.000 1.036 846 V CB -0.531 31.258 31.823 -0.057 0.000 0.654 846 V HN 0.486 nan 8.190 nan 0.000 0.451 847 M N -0.312 119.276 119.600 -0.020 0.000 2.159 847 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 847 M C 2.112 178.413 176.300 0.001 0.000 1.063 847 M CA 2.049 57.341 55.300 -0.012 0.000 1.110 847 M CB -0.244 32.339 32.600 -0.028 0.000 1.374 847 M HN 0.362 nan 8.290 nan 0.000 0.411 848 A N -0.027 122.795 122.820 0.003 0.000 1.902 848 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 848 A C 2.250 179.861 177.584 0.046 0.000 1.181 848 A CA 1.768 53.816 52.037 0.018 0.000 0.623 848 A CB -1.597 17.413 19.000 0.017 0.000 0.818 848 A HN 0.612 nan 8.150 nan 0.000 0.443 849 G N -0.593 108.237 108.800 0.050 0.000 2.422 849 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 849 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 849 G C 1.394 176.465 174.900 0.286 0.000 1.146 849 G CA 0.951 46.145 45.100 0.157 0.000 0.769 849 G HN 0.475 nan 8.290 nan 0.000 0.547 850 E N 0.450 120.740 120.200 0.150 0.000 2.072 850 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 850 E C 2.695 179.334 176.600 0.064 0.000 0.985 850 E CA 0.385 56.859 56.400 0.124 0.000 0.801 850 E CB -0.367 29.373 29.700 0.068 0.000 0.750 850 E HN 0.425 nan 8.360 nan 0.000 0.452 851 L N 0.535 121.784 121.223 0.042 0.000 2.042 851 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 851 L C 2.706 179.587 176.870 0.018 0.000 1.076 851 L CA 1.235 56.087 54.840 0.019 0.000 0.749 851 L CB -0.379 41.686 42.059 0.011 0.000 0.893 851 L HN 0.086 nan 8.230 nan 0.000 0.432 852 S N -0.325 115.394 115.700 0.033 0.000 2.357 852 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 852 S C 1.834 176.423 174.600 -0.019 0.000 1.031 852 S CA 0.980 59.190 58.200 0.017 0.000 0.982 852 S CB -0.161 63.062 63.200 0.038 0.000 0.853 852 S HN 0.266 nan 8.310 nan 0.000 0.458 853 L N 1.738 122.929 121.223 -0.052 0.000 2.056 853 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 853 L C 2.158 178.965 176.870 -0.106 0.000 1.078 853 L CA 1.839 56.578 54.840 -0.168 0.000 0.749 853 L CB -0.689 41.082 42.059 -0.481 0.000 0.901 853 L HN 0.291 nan 8.230 nan 0.000 0.433 854 M N -0.673 118.892 119.600 -0.058 0.000 2.229 854 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 854 M C 2.357 178.642 176.300 -0.025 0.000 1.063 854 M CA 1.556 56.836 55.300 -0.033 0.000 1.114 854 M CB -1.559 31.036 32.600 -0.009 0.000 1.387 854 M HN 0.448 nan 8.290 nan 0.000 0.420 855 A N 0.153 122.961 122.820 -0.020 0.000 1.930 855 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 855 A C 2.415 179.987 177.584 -0.020 0.000 1.175 855 A CA 1.786 53.815 52.037 -0.014 0.000 0.627 855 A CB -0.730 18.266 19.000 -0.008 0.000 0.815 855 A HN 0.461 nan 8.150 nan 0.000 0.443 856 A N -0.386 122.415 122.820 -0.031 0.000 1.969 856 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 856 A C 2.110 179.673 177.584 -0.034 0.000 1.169 856 A CA 1.345 53.361 52.037 -0.034 0.000 0.635 856 A CB -0.471 18.501 19.000 -0.046 0.000 0.810 856 A HN 0.459 nan 8.150 nan 0.000 0.445 857 L N -1.077 120.121 121.223 -0.040 0.000 2.131 857 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 857 L C 3.007 179.864 176.870 -0.023 0.000 1.087 857 L CA 0.846 55.665 54.840 -0.035 0.000 0.767 857 L CB -0.416 41.618 42.059 -0.042 0.000 0.917 857 L HN 0.400 nan 8.230 nan 0.000 0.441 858 A N 0.049 122.858 122.820 -0.018 0.000 1.930 858 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 858 A C 2.487 180.066 177.584 -0.009 0.000 1.175 858 A CA 1.531 53.562 52.037 -0.011 0.000 0.627 858 A CB -0.544 18.452 19.000 -0.007 0.000 0.815 858 A HN 0.362 nan 8.150 nan 0.000 0.443 859 A N -1.141 121.673 122.820 -0.011 0.000 1.929 859 A HA 0.417 4.737 4.320 -0.000 0.000 0.216 859 A C 1.768 179.346 177.584 -0.010 0.000 1.176 859 A CA 1.561 53.593 52.037 -0.009 0.000 0.628 859 A CB -1.220 17.775 19.000 -0.009 0.000 0.816 859 A HN 2.127 nan 8.150 nan 0.000 0.444 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925