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 2ej0_1_D DATA FIRST_RESID 2 DATA SEQUENCE QIKAGLIWMN GAFVPQEEAK TSVLSHALHY GTSVFEGIRA YETAKGPAIF DATA SEQUENCE RLKEHVKRFY NSAKVLRMEI PFAPEELEEA IKEVVRRNGY RSCYIRPLAW DATA SEQUENCE MGAKALGVNP LPNNPAEVMV AAWEWGAYLX XXXVRKGARL ITSSWARFPA DATA SEQUENCE NVMPGKAKVG GNYVNSALAK MEAVAAGADE ALLLDEEGYV AEGSGENLFF DATA SEQUENCE VRDGVIYALE HSVNLEGITR DSVIRIAKDL GYEVQVVRAT RDQLYMADEV DATA SEQUENCE FMTGTAAEVT PVSMIDWRPI GKGTAGPVAL RLREVYLEAV TGRRPEYEGW DATA SEQUENCE LTYVN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 2 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 2 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 3 I N 1.409 121.887 120.570 -0.155 0.000 2.378 3 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 3 I C -0.616 175.458 176.117 -0.070 0.000 0.992 3 I CA -1.165 60.001 61.300 -0.223 0.000 1.154 3 I CB 1.639 39.401 38.000 -0.398 0.000 1.315 3 I HN 0.398 nan 8.210 nan 0.000 0.448 4 K N 6.261 126.666 120.400 0.008 0.000 2.180 4 K HA 0.385 4.705 4.320 -0.001 0.000 0.250 4 K C 0.554 177.314 176.600 0.267 0.000 1.135 4 K CA -0.174 56.188 56.287 0.124 0.000 1.037 4 K CB 1.104 33.689 32.500 0.142 0.000 1.624 4 K HN 0.740 nan 8.250 nan 0.000 0.382 5 A N 1.258 124.234 122.820 0.259 0.000 1.956 5 A HA 0.306 4.625 4.320 -0.001 0.000 0.212 5 A C 1.244 179.033 177.584 0.342 0.000 1.188 5 A CA 1.157 53.431 52.037 0.396 0.000 0.675 5 A CB -0.304 18.907 19.000 0.352 0.000 0.845 5 A HN 0.731 nan 8.150 nan 0.000 0.455 6 G N -0.605 108.324 108.800 0.215 0.000 2.514 6 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 6 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 6 G C -0.017 174.976 174.900 0.155 0.000 1.150 6 G CA -0.045 45.143 45.100 0.146 0.000 0.959 6 G HN 0.734 nan 8.290 nan 0.000 0.556 7 L N 1.167 122.477 121.223 0.145 0.000 2.418 7 L HA 0.460 4.800 4.340 -0.001 0.000 0.274 7 L C 0.479 177.581 176.870 0.385 0.000 1.135 7 L CA 0.017 54.999 54.840 0.237 0.000 0.870 7 L CB 0.343 42.507 42.059 0.176 0.000 1.154 7 L HN 0.354 nan 8.230 nan 0.000 0.462 8 I N 2.285 123.050 120.570 0.325 0.000 2.404 8 I HA 0.170 4.340 4.170 -0.001 0.000 0.293 8 I C -0.589 175.559 176.117 0.051 0.000 0.992 8 I CA -0.551 60.890 61.300 0.236 0.000 1.149 8 I CB 1.813 39.908 38.000 0.158 0.000 1.315 8 I HN 0.603 nan 8.210 nan 0.000 0.446 9 W N 8.506 129.545 121.300 -0.435 0.000 2.419 9 W HA 0.317 4.977 4.660 -0.001 0.000 0.312 9 W C -0.785 175.524 176.519 -0.350 0.000 1.323 9 W CA -0.362 56.478 57.345 -0.841 0.000 1.293 9 W CB 0.603 29.443 29.460 -1.034 0.000 1.324 9 W HN 0.253 nan 8.180 nan 0.000 0.512 10 M N 7.386 126.600 119.600 -0.644 0.000 2.043 10 M HA 0.098 4.578 4.480 -0.001 0.000 0.322 10 M C 0.138 175.968 176.300 -0.784 0.000 0.962 10 M CA -0.361 54.655 55.300 -0.473 0.000 0.927 10 M CB 0.935 33.425 32.600 -0.184 0.000 1.466 10 M HN 0.509 nan 8.290 nan 0.000 0.412 11 N N 2.892 121.056 118.700 -0.894 0.000 2.699 11 N HA -0.214 4.525 4.740 -0.001 0.000 0.256 11 N C 0.888 176.001 175.510 -0.663 0.000 0.993 11 N CA 1.409 54.076 53.050 -0.639 0.000 0.759 11 N CB -0.598 37.798 38.487 -0.152 0.000 0.906 11 N HN 1.187 nan 8.380 nan 0.000 0.541 12 G N -2.371 105.453 108.800 -1.627 0.000 2.218 12 G HA2 0.023 3.983 3.960 -0.001 0.000 0.216 12 G HA3 0.023 3.983 3.960 -0.001 0.000 0.216 12 G C -0.038 174.581 174.900 -0.468 0.000 0.994 12 G CA 0.346 45.108 45.100 -0.562 0.000 0.637 12 G HN 1.248 nan 8.290 nan 0.000 0.505 13 A N -0.648 121.704 122.820 -0.781 0.000 2.549 13 A HA 0.782 5.102 4.320 -0.001 0.000 0.297 13 A C -0.798 176.579 177.584 -0.345 0.000 1.061 13 A CA -0.695 51.154 52.037 -0.314 0.000 0.690 13 A CB 0.935 19.871 19.000 -0.107 0.000 1.287 13 A HN 0.724 nan 8.150 nan 0.000 0.402 14 F N 1.018 120.958 119.950 -0.016 0.000 2.443 14 F HA 0.483 5.009 4.527 -0.001 0.000 0.353 14 F C 0.818 176.624 175.800 0.010 0.000 1.101 14 F CA 0.472 58.497 58.000 0.043 0.000 1.226 14 F CB 1.686 40.747 39.000 0.103 0.000 1.140 14 F HN 0.565 nan 8.300 nan 0.000 0.557 15 V N 1.019 121.040 119.914 0.177 0.000 3.114 15 V HA 0.674 4.793 4.120 -0.001 0.000 0.308 15 V C -2.987 173.180 176.094 0.122 0.000 1.168 15 V CA -3.102 59.264 62.300 0.110 0.000 1.015 15 V CB 1.899 33.748 31.823 0.043 0.000 1.050 15 V HN 0.403 nan 8.190 nan 0.000 0.433 16 P HA 0.150 nan 4.420 nan 0.000 0.269 16 P C 0.606 177.952 177.300 0.077 0.000 1.215 16 P CA 0.172 63.320 63.100 0.079 0.000 0.780 16 P CB 0.527 32.259 31.700 0.054 0.000 0.898 17 Q N 1.879 121.728 119.800 0.082 0.000 2.112 17 Q HA -0.297 4.043 4.340 -0.001 0.000 0.206 17 Q C 1.785 177.812 176.000 0.046 0.000 0.987 17 Q CA 1.772 57.620 55.803 0.075 0.000 0.858 17 Q CB -0.169 28.616 28.738 0.078 0.000 0.905 17 Q HN 0.518 nan 8.270 nan 0.000 0.420 18 E N -0.149 120.073 120.200 0.037 0.000 2.267 18 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 18 E C 0.951 177.564 176.600 0.022 0.000 0.998 18 E CA 1.178 57.591 56.400 0.023 0.000 0.830 18 E CB 0.145 29.857 29.700 0.020 0.000 0.751 18 E HN 0.475 nan 8.360 nan 0.000 0.491 19 E N -0.566 119.652 120.200 0.030 0.000 2.472 19 E HA 0.115 4.464 4.350 -0.001 0.000 0.196 19 E C 0.059 176.678 176.600 0.032 0.000 1.033 19 E CA 0.052 56.469 56.400 0.028 0.000 0.886 19 E CB 0.753 30.470 29.700 0.030 0.000 0.944 19 E HN 0.122 nan 8.360 nan 0.000 0.492 20 A N 2.341 125.181 122.820 0.035 0.000 2.990 20 A HA 0.152 4.472 4.320 -0.001 0.000 0.282 20 A C -0.150 177.445 177.584 0.018 0.000 1.688 20 A CA 0.105 52.165 52.037 0.039 0.000 1.391 20 A CB -0.312 18.717 19.000 0.048 0.000 1.112 20 A HN -0.027 nan 8.150 nan 0.000 0.588 21 K N -0.078 120.341 120.400 0.033 0.000 2.444 21 K HA 0.742 5.062 4.320 -0.001 0.000 0.252 21 K C -0.717 175.924 176.600 0.070 0.000 0.993 21 K CA -0.659 55.637 56.287 0.015 0.000 0.847 21 K CB 2.305 34.810 32.500 0.009 0.000 1.340 21 K HN 0.340 nan 8.250 nan 0.000 0.446 22 T N -0.581 114.005 114.554 0.052 0.000 2.883 22 T HA 0.224 4.574 4.350 -0.001 0.000 0.301 22 T C -0.883 173.877 174.700 0.100 0.000 1.158 22 T CA -0.490 61.700 62.100 0.151 0.000 1.007 22 T CB 1.621 70.649 68.868 0.266 0.000 1.186 22 T HN 0.532 nan 8.240 nan 0.000 0.499 23 S N 1.151 116.931 115.700 0.134 0.000 2.558 23 S HA 0.048 4.517 4.470 -0.001 0.000 0.288 23 S C 1.708 176.365 174.600 0.095 0.000 1.318 23 S CA 0.089 58.348 58.200 0.099 0.000 1.056 23 S CB 0.214 63.476 63.200 0.104 0.000 0.853 23 S HN 0.912 nan 8.310 nan 0.000 0.505 24 V N 4.232 124.189 119.914 0.071 0.000 3.510 24 V HA 0.158 4.278 4.120 -0.001 0.000 0.270 24 V C 1.172 177.382 176.094 0.192 0.000 1.201 24 V CA 1.082 63.425 62.300 0.073 0.000 1.166 24 V CB -0.952 30.890 31.823 0.031 0.000 0.825 24 V HN 0.793 nan 8.190 nan 0.000 0.484 25 L N 0.366 121.683 121.223 0.156 0.000 2.700 25 L HA 0.309 4.649 4.340 -0.001 0.000 0.234 25 L C 0.953 177.867 176.870 0.073 0.000 1.156 25 L CA -0.105 54.798 54.840 0.105 0.000 0.946 25 L CB 0.018 42.096 42.059 0.033 0.000 1.216 25 L HN 0.199 nan 8.230 nan 0.000 0.493 26 S N -0.381 115.430 115.700 0.184 0.000 2.533 26 S HA -0.030 4.439 4.470 -0.001 0.000 0.282 26 S C 1.318 176.074 174.600 0.259 0.000 1.304 26 S CA -0.242 58.109 58.200 0.251 0.000 1.063 26 S CB 0.475 63.885 63.200 0.351 0.000 0.881 26 S HN 0.299 nan 8.310 nan 0.000 0.493 27 H N 3.439 122.601 119.070 0.153 0.000 2.321 27 H HA -0.230 4.325 4.556 -0.001 0.000 0.295 27 H C 2.118 177.571 175.328 0.208 0.000 1.102 27 H CA 2.107 58.259 56.048 0.173 0.000 1.266 27 H CB -0.192 29.699 29.762 0.215 0.000 1.363 27 H HN 0.747 nan 8.280 nan 0.000 0.492 28 A N 0.594 123.654 122.820 0.400 0.000 2.019 28 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 28 A C 2.474 180.138 177.584 0.134 0.000 1.164 28 A CA 1.181 53.401 52.037 0.304 0.000 0.644 28 A CB -0.601 18.624 19.000 0.374 0.000 0.805 28 A HN 0.395 nan 8.150 nan 0.000 0.449 29 L N -1.305 119.977 121.223 0.098 0.000 2.395 29 L HA -0.019 4.320 4.340 -0.001 0.000 0.218 29 L C 2.011 178.765 176.870 -0.194 0.000 1.130 29 L CA 1.540 56.353 54.840 -0.045 0.000 0.826 29 L CB -0.402 41.627 42.059 -0.050 0.000 0.941 29 L HN 0.533 nan 8.230 nan 0.000 0.451 30 H N -2.866 116.010 119.070 -0.323 0.000 2.557 30 H HA 0.122 4.677 4.556 -0.001 0.000 0.281 30 H C 0.562 175.514 175.328 -0.627 0.000 0.990 30 H CA 0.991 56.670 56.048 -0.615 0.000 1.278 30 H CB 0.437 29.526 29.762 -1.122 0.000 1.451 30 H HN 0.362 nan 8.280 nan 0.000 0.516 31 Y N -0.456 119.857 120.300 0.021 0.000 2.641 31 Y HA 0.291 4.840 4.550 -0.001 0.000 0.248 31 Y C 1.491 177.426 175.900 0.059 0.000 1.170 31 Y CA 0.029 58.122 58.100 -0.011 0.000 1.201 31 Y CB 1.330 39.699 38.460 -0.151 0.000 1.232 31 Y HN 0.206 nan 8.280 nan 0.000 0.537 32 G N 1.323 110.229 108.800 0.177 0.000 2.168 32 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.257 32 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.257 32 G C 0.418 175.443 174.900 0.208 0.000 0.997 32 G CA 0.760 45.961 45.100 0.168 0.000 0.708 32 G HN 0.408 nan 8.290 nan 0.000 0.520 33 T N -0.527 114.192 114.554 0.275 0.000 4.309 33 T HA 0.580 4.930 4.350 -0.001 0.000 0.242 33 T C 0.528 175.379 174.700 0.251 0.000 1.142 33 T CA 0.496 62.761 62.100 0.275 0.000 1.042 33 T CB 0.217 69.330 68.868 0.409 0.000 1.366 33 T HN 1.473 nan 8.240 nan 0.000 0.942 34 S N 0.327 116.164 115.700 0.229 0.000 2.627 34 S HA 0.856 5.326 4.470 -0.001 0.000 0.283 34 S C -0.554 174.170 174.600 0.206 0.000 1.127 34 S CA -0.720 57.633 58.200 0.256 0.000 0.863 34 S CB 1.914 65.298 63.200 0.307 0.000 1.121 34 S HN 1.024 nan 8.310 nan 0.000 0.479 35 V N -0.650 119.367 119.914 0.173 0.000 2.925 35 V HA 1.000 5.120 4.120 -0.001 0.000 0.311 35 V C -0.915 175.339 176.094 0.267 0.000 1.104 35 V CA -1.062 61.275 62.300 0.062 0.000 0.954 35 V CB 0.804 32.482 31.823 -0.241 0.000 1.022 35 V HN 1.401 nan 8.190 nan 0.000 0.427 36 F N -0.004 120.047 119.950 0.168 0.000 2.715 36 F HA 0.988 5.515 4.527 -0.001 0.000 0.318 36 F C -0.822 175.159 175.800 0.303 0.000 1.141 36 F CA -0.719 57.471 58.000 0.316 0.000 0.950 36 F CB 1.583 40.669 39.000 0.143 0.000 1.374 36 F HN 0.577 nan 8.300 nan 0.000 0.477 37 E N -0.262 120.176 120.200 0.397 0.000 2.433 37 E HA 0.623 4.972 4.350 -0.001 0.000 0.273 37 E C -1.322 175.359 176.600 0.134 0.000 0.950 37 E CA -0.995 55.509 56.400 0.174 0.000 0.796 37 E CB 2.139 31.892 29.700 0.088 0.000 1.330 37 E HN 1.034 nan 8.360 nan 0.000 0.455 38 G N 1.244 110.030 108.800 -0.023 0.000 2.730 38 G HA2 0.645 4.605 3.960 -0.001 0.000 0.291 38 G HA3 0.645 4.605 3.960 -0.001 0.000 0.291 38 G C -0.733 173.784 174.900 -0.638 0.000 1.456 38 G CA -0.321 44.610 45.100 -0.282 0.000 0.996 38 G HN 0.245 nan 8.290 nan 0.000 0.528 39 I N 1.884 121.884 120.570 -0.949 0.000 2.608 39 I HA 0.555 4.725 4.170 -0.001 0.000 0.295 39 I C -0.442 175.277 176.117 -0.663 0.000 1.049 39 I CA -1.154 59.647 61.300 -0.832 0.000 1.063 39 I CB 2.527 40.119 38.000 -0.681 0.000 1.248 39 I HN 0.128 nan 8.210 nan 0.000 0.424 40 R N 3.278 123.581 120.500 -0.327 0.000 2.604 40 R HA 0.835 5.175 4.340 -0.001 0.000 0.287 40 R C -0.911 175.312 176.300 -0.127 0.000 0.970 40 R CA -0.890 55.075 56.100 -0.226 0.000 0.946 40 R CB 2.070 32.325 30.300 -0.075 0.000 1.127 40 R HN 0.777 nan 8.270 nan 0.000 0.473 41 A N 2.907 125.600 122.820 -0.212 0.000 2.355 41 A HA 0.694 5.014 4.320 -0.001 0.000 0.317 41 A C -1.515 175.969 177.584 -0.167 0.000 1.094 41 A CA -0.507 51.476 52.037 -0.089 0.000 0.764 41 A CB 0.903 19.849 19.000 -0.090 0.000 1.230 41 A HN 0.611 nan 8.150 nan 0.000 0.448 42 Y N 0.214 120.498 120.300 -0.026 0.000 2.485 42 Y HA 0.504 5.054 4.550 -0.001 0.000 0.345 42 Y C 0.374 176.270 175.900 -0.008 0.000 0.998 42 Y CA -0.592 57.495 58.100 -0.022 0.000 1.059 42 Y CB 1.833 40.263 38.460 -0.051 0.000 1.234 42 Y HN 0.807 nan 8.280 nan 0.000 0.461 43 E N 1.655 121.948 120.200 0.154 0.000 2.316 43 E HA 0.335 4.685 4.350 -0.001 0.000 0.275 43 E C -0.365 176.310 176.600 0.126 0.000 1.029 43 E CA -0.080 56.386 56.400 0.111 0.000 0.871 43 E CB 0.603 30.344 29.700 0.068 0.000 1.022 43 E HN 0.664 nan 8.360 nan 0.000 0.418 44 T N 0.607 115.242 114.554 0.136 0.000 2.858 44 T HA 0.663 5.013 4.350 -0.001 0.000 0.285 44 T C 0.907 175.684 174.700 0.128 0.000 1.052 44 T CA -0.306 61.884 62.100 0.150 0.000 1.009 44 T CB 1.128 70.146 68.868 0.250 0.000 1.241 44 T HN 0.337 nan 8.240 nan 0.000 0.542 45 A N 0.075 122.962 122.820 0.111 0.000 2.121 45 A HA 0.121 4.441 4.320 -0.001 0.000 0.218 45 A C 1.603 179.222 177.584 0.058 0.000 1.154 45 A CA 0.961 53.038 52.037 0.067 0.000 0.679 45 A CB -0.696 18.331 19.000 0.045 0.000 0.795 45 A HN 0.781 nan 8.150 nan 0.000 0.458 46 K N -0.508 119.949 120.400 0.096 0.000 2.498 46 K HA 0.443 4.762 4.320 -0.001 0.000 0.207 46 K C 0.575 177.260 176.600 0.142 0.000 1.033 46 K CA 0.464 56.773 56.287 0.036 0.000 1.138 46 K CB 0.400 32.783 32.500 -0.196 0.000 0.860 46 K HN 0.598 nan 8.250 nan 0.000 0.490 47 G N 1.464 110.355 108.800 0.153 0.000 2.660 47 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.247 47 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.247 47 G C -2.897 172.112 174.900 0.182 0.000 1.328 47 G CA -1.357 43.832 45.100 0.147 0.000 0.884 47 G HN -0.059 nan 8.290 nan 0.000 0.531 48 P HA 0.476 nan 4.420 nan 0.000 0.267 48 P C -0.249 177.087 177.300 0.060 0.000 1.205 48 P CA 0.971 64.127 63.100 0.093 0.000 0.765 48 P CB 1.193 32.936 31.700 0.072 0.000 0.828 49 A N 4.420 127.234 122.820 -0.011 0.000 2.343 49 A HA 0.570 4.890 4.320 -0.001 0.000 0.308 49 A C -0.365 177.191 177.584 -0.046 0.000 1.092 49 A CA -0.765 51.159 52.037 -0.189 0.000 0.751 49 A CB 0.468 19.182 19.000 -0.477 0.000 1.203 49 A HN 0.441 nan 8.150 nan 0.000 0.452 50 I N 2.078 122.614 120.570 -0.056 0.000 2.441 50 I HA 0.173 4.343 4.170 -0.001 0.000 0.287 50 I C -0.410 175.751 176.117 0.073 0.000 1.049 50 I CA -0.148 61.151 61.300 -0.000 0.000 1.381 50 I CB 0.815 38.784 38.000 -0.052 0.000 1.409 50 I HN 0.667 nan 8.210 nan 0.000 0.523 51 F N 6.504 126.449 119.950 -0.009 0.000 2.421 51 F HA 0.350 4.877 4.527 -0.001 0.000 0.358 51 F C 0.849 176.676 175.800 0.045 0.000 1.115 51 F CA -0.733 57.278 58.000 0.019 0.000 1.160 51 F CB 0.022 39.056 39.000 0.056 0.000 1.123 51 F HN 0.431 nan 8.300 nan 0.000 0.508 52 R N 4.793 124.942 120.500 -0.584 0.000 3.188 52 R HA -0.252 4.088 4.340 -0.001 0.000 0.247 52 R C 0.948 177.200 176.300 -0.082 0.000 0.918 52 R CA 0.537 56.372 56.100 -0.441 0.000 0.629 52 R CB -1.773 28.051 30.300 -0.794 0.000 1.087 52 R HN 0.746 nan 8.270 nan 0.000 0.462 53 L N 1.177 122.370 121.223 -0.050 0.000 1.989 53 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 53 L C 2.035 178.908 176.870 0.004 0.000 1.071 53 L CA 1.927 56.760 54.840 -0.013 0.000 0.749 53 L CB -0.203 41.828 42.059 -0.046 0.000 0.890 53 L HN 0.268 nan 8.230 nan 0.000 0.431 54 K N -0.787 119.601 120.400 -0.019 0.000 2.097 54 K HA -0.230 4.090 4.320 -0.001 0.000 0.206 54 K C 2.091 178.683 176.600 -0.014 0.000 1.049 54 K CA 1.518 57.797 56.287 -0.013 0.000 0.933 54 K CB -0.134 32.357 32.500 -0.015 0.000 0.717 54 K HN 0.283 nan 8.250 nan 0.000 0.442 55 E N 0.345 120.511 120.200 -0.056 0.000 2.106 55 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 55 E C 1.821 178.351 176.600 -0.117 0.000 0.984 55 E CA 1.355 57.690 56.400 -0.110 0.000 0.806 55 E CB 0.012 29.587 29.700 -0.209 0.000 0.750 55 E HN 0.328 nan 8.360 nan 0.000 0.458 56 H N -0.902 118.139 119.070 -0.048 0.000 2.357 56 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 56 H C 2.100 177.449 175.328 0.036 0.000 1.082 56 H CA 1.523 57.557 56.048 -0.023 0.000 1.342 56 H CB 0.006 29.726 29.762 -0.070 0.000 1.389 56 H HN 0.094 nan 8.280 nan 0.000 0.511 57 V N 1.302 121.303 119.914 0.146 0.000 2.427 57 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 57 V C 2.595 178.876 176.094 0.311 0.000 1.051 57 V CA 1.730 64.148 62.300 0.196 0.000 1.048 57 V CB -0.385 31.504 31.823 0.109 0.000 0.666 57 V HN 0.327 nan 8.190 nan 0.000 0.456 58 K N 0.462 120.956 120.400 0.157 0.000 2.057 58 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 58 K C 2.382 179.080 176.600 0.164 0.000 1.049 58 K CA 1.840 58.205 56.287 0.130 0.000 0.931 58 K CB -0.181 32.340 32.500 0.035 0.000 0.714 58 K HN 0.300 nan 8.250 nan 0.000 0.440 59 R N -0.461 120.109 120.500 0.116 0.000 2.115 59 R HA -0.136 4.203 4.340 -0.001 0.000 0.230 59 R C 2.180 178.566 176.300 0.142 0.000 1.111 59 R CA 1.290 57.440 56.100 0.083 0.000 0.976 59 R CB -0.326 29.985 30.300 0.019 0.000 0.870 59 R HN 0.245 nan 8.270 nan 0.000 0.445 60 F N 0.158 120.140 119.950 0.054 0.000 2.069 60 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 60 F C 1.417 177.193 175.800 -0.039 0.000 1.113 60 F CA 1.649 59.648 58.000 -0.003 0.000 1.214 60 F CB -0.459 38.542 39.000 0.002 0.000 0.978 60 F HN 0.008 nan 8.300 nan 0.000 0.474 61 Y N 0.361 120.728 120.300 0.111 0.000 2.293 61 Y HA -0.153 4.396 4.550 -0.001 0.000 0.291 61 Y C 2.310 178.179 175.900 -0.052 0.000 1.137 61 Y CA 1.864 59.964 58.100 0.001 0.000 1.202 61 Y CB -1.078 37.427 38.460 0.076 0.000 0.990 61 Y HN 0.181 nan 8.280 nan 0.000 0.537 62 N N -0.886 117.879 118.700 0.107 0.000 2.188 62 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 62 N C 1.880 177.368 175.510 -0.037 0.000 1.018 62 N CA 1.192 54.260 53.050 0.031 0.000 0.858 62 N CB -0.137 38.364 38.487 0.022 0.000 0.989 62 N HN 0.138 nan 8.380 nan 0.000 0.426 63 S N 0.640 116.290 115.700 -0.084 0.000 2.368 63 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 63 S C 2.136 176.643 174.600 -0.156 0.000 1.030 63 S CA 1.033 59.158 58.200 -0.126 0.000 0.999 63 S CB -0.269 62.830 63.200 -0.168 0.000 0.844 63 S HN 0.452 nan 8.310 nan 0.000 0.459 64 A N 1.821 124.499 122.820 -0.236 0.000 1.908 64 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 64 A C 2.019 179.536 177.584 -0.111 0.000 1.181 64 A CA 1.901 53.806 52.037 -0.220 0.000 0.627 64 A CB -0.574 18.236 19.000 -0.316 0.000 0.818 64 A HN 0.486 nan 8.150 nan 0.000 0.445 65 K N -0.135 120.224 120.400 -0.068 0.000 2.103 65 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 65 K C 1.740 178.315 176.600 -0.041 0.000 1.048 65 K CA 1.651 57.917 56.287 -0.035 0.000 0.930 65 K CB -0.302 32.194 32.500 -0.008 0.000 0.716 65 K HN 0.253 nan 8.250 nan 0.000 0.444 66 V N 1.607 121.491 119.914 -0.050 0.000 2.392 66 V HA -0.230 3.889 4.120 -0.001 0.000 0.249 66 V C 2.061 178.126 176.094 -0.047 0.000 1.059 66 V CA 1.519 63.790 62.300 -0.048 0.000 1.051 66 V CB -0.310 31.480 31.823 -0.055 0.000 0.658 66 V HN 0.352 nan 8.190 nan 0.000 0.455 67 L N -0.872 120.319 121.223 -0.053 0.000 2.592 67 L HA 0.232 4.572 4.340 -0.001 0.000 0.227 67 L C 1.122 177.964 176.870 -0.047 0.000 1.127 67 L CA 0.093 54.907 54.840 -0.043 0.000 0.884 67 L CB -0.211 41.826 42.059 -0.036 0.000 1.065 67 L HN 0.302 nan 8.230 nan 0.000 0.457 68 R N -0.005 120.466 120.500 -0.048 0.000 3.641 68 R HA -0.193 4.147 4.340 -0.001 0.000 0.286 68 R C 0.315 176.583 176.300 -0.055 0.000 1.153 68 R CA 0.566 56.639 56.100 -0.045 0.000 0.775 68 R CB -1.682 28.593 30.300 -0.041 0.000 1.215 68 R HN 0.371 nan 8.270 nan 0.000 0.474 69 M N 1.415 120.975 119.600 -0.066 0.000 2.180 69 M HA 0.131 4.610 4.480 -0.001 0.000 0.358 69 M C -0.094 176.161 176.300 -0.074 0.000 1.233 69 M CA 0.109 55.361 55.300 -0.080 0.000 1.114 69 M CB 0.833 33.374 32.600 -0.099 0.000 1.594 69 M HN -0.081 nan 8.290 nan 0.000 0.467 70 E N 6.278 126.439 120.200 -0.066 0.000 2.146 70 E HA 0.354 4.704 4.350 -0.001 0.000 0.282 70 E C -0.880 175.698 176.600 -0.037 0.000 0.989 70 E CA -0.206 56.170 56.400 -0.041 0.000 0.799 70 E CB 1.206 30.882 29.700 -0.040 0.000 1.088 70 E HN 0.718 nan 8.360 nan 0.000 0.397 71 I N 5.657 126.228 120.570 0.002 0.000 2.297 71 I HA 0.120 4.290 4.170 -0.001 0.000 0.291 71 I C -1.348 174.848 176.117 0.131 0.000 1.033 71 I CA -1.741 59.597 61.300 0.063 0.000 1.253 71 I CB 1.162 39.140 38.000 -0.037 0.000 1.396 71 I HN 0.142 nan 8.210 nan 0.000 0.476 72 P HA 0.062 nan 4.420 nan 0.000 0.269 72 P C -0.642 176.341 177.300 -0.528 0.000 1.461 72 P CA 0.554 63.502 63.100 -0.253 0.000 0.809 72 P CB -0.369 31.091 31.700 -0.399 0.000 1.503 73 F N -0.056 120.011 119.950 0.194 0.000 2.601 73 F HA 0.566 5.092 4.527 -0.001 0.000 0.309 73 F C 0.360 176.319 175.800 0.265 0.000 1.089 73 F CA -1.399 56.739 58.000 0.230 0.000 0.940 73 F CB 1.302 40.483 39.000 0.301 0.000 1.273 73 F HN -0.196 nan 8.300 nan 0.000 0.450 74 A N 2.910 125.928 122.820 0.330 0.000 2.371 74 A HA 0.478 4.798 4.320 -0.001 0.000 0.257 74 A C -1.907 175.753 177.584 0.127 0.000 1.089 74 A CA -1.250 50.882 52.037 0.158 0.000 0.794 74 A CB 0.196 19.245 19.000 0.081 0.000 1.029 74 A HN 0.613 nan 8.150 nan 0.000 0.488 75 P HA -0.234 nan 4.420 nan 0.000 0.217 75 P C 1.108 178.385 177.300 -0.039 0.000 1.151 75 P CA 1.789 64.765 63.100 -0.207 0.000 0.849 75 P CB 0.139 31.574 31.700 -0.442 0.000 0.787 76 E N 0.327 120.506 120.200 -0.035 0.000 2.110 76 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 76 E C 1.734 178.330 176.600 -0.007 0.000 0.988 76 E CA 1.347 57.736 56.400 -0.018 0.000 0.804 76 E CB -1.094 28.603 29.700 -0.005 0.000 0.745 76 E HN 0.460 nan 8.360 nan 0.000 0.458 77 E N 0.585 120.810 120.200 0.041 0.000 2.072 77 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 77 E C 2.169 178.676 176.600 -0.156 0.000 0.985 77 E CA 0.590 57.014 56.400 0.039 0.000 0.801 77 E CB -0.156 29.680 29.700 0.226 0.000 0.750 77 E HN 0.075 nan 8.360 nan 0.000 0.452 78 L N 1.670 122.808 121.223 -0.142 0.000 2.093 78 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 78 L C 1.895 178.568 176.870 -0.328 0.000 1.085 78 L CA 1.715 56.344 54.840 -0.351 0.000 0.755 78 L CB -0.101 41.892 42.059 -0.109 0.000 0.904 78 L HN 0.030 nan 8.230 nan 0.000 0.435 79 E N -0.829 119.269 120.200 -0.171 0.000 2.077 79 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 79 E C 1.986 178.495 176.600 -0.152 0.000 0.989 79 E CA 1.174 57.488 56.400 -0.143 0.000 0.800 79 E CB -0.073 29.580 29.700 -0.078 0.000 0.746 79 E HN 0.452 nan 8.360 nan 0.000 0.452 80 E N 1.230 121.346 120.200 -0.139 0.000 2.077 80 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 80 E C 1.850 178.357 176.600 -0.156 0.000 0.989 80 E CA 1.416 57.755 56.400 -0.101 0.000 0.800 80 E CB -0.236 29.436 29.700 -0.047 0.000 0.746 80 E HN 0.218 nan 8.360 nan 0.000 0.452 81 A N 0.454 123.050 122.820 -0.373 0.000 1.933 81 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 81 A C 2.368 179.757 177.584 -0.326 0.000 1.175 81 A CA 1.487 53.160 52.037 -0.608 0.000 0.628 81 A CB -0.672 17.290 19.000 -1.730 0.000 0.814 81 A HN 0.366 nan 8.150 nan 0.000 0.444 82 I N -0.644 119.733 120.570 -0.320 0.000 2.315 82 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 82 I C 2.426 178.484 176.117 -0.098 0.000 1.117 82 I CA 1.465 62.639 61.300 -0.211 0.000 1.404 82 I CB -0.215 37.641 38.000 -0.239 0.000 1.071 82 I HN 0.286 nan 8.210 nan 0.000 0.419 83 K N 0.589 120.940 120.400 -0.081 0.000 2.057 83 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 83 K C 1.984 178.579 176.600 -0.008 0.000 1.050 83 K CA 1.298 57.563 56.287 -0.036 0.000 0.935 83 K CB -0.117 32.366 32.500 -0.028 0.000 0.715 83 K HN 0.342 nan 8.250 nan 0.000 0.439 84 E N 0.524 120.737 120.200 0.022 0.000 2.150 84 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 84 E C 1.991 178.588 176.600 -0.004 0.000 0.985 84 E CA 0.728 57.137 56.400 0.015 0.000 0.814 84 E CB 0.023 29.796 29.700 0.121 0.000 0.752 84 E HN 0.048 nan 8.360 nan 0.000 0.466 85 V N 0.640 120.688 119.914 0.224 0.000 2.594 85 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 85 V C 2.003 178.159 176.094 0.104 0.000 1.069 85 V CA 1.216 63.684 62.300 0.279 0.000 1.082 85 V CB 0.065 32.071 31.823 0.305 0.000 0.680 85 V HN 0.077 nan 8.190 nan 0.000 0.469 86 V N 0.183 120.140 119.914 0.071 0.000 2.302 86 V HA -0.157 3.963 4.120 -0.001 0.000 0.243 86 V C 2.572 178.655 176.094 -0.019 0.000 1.036 86 V CA 2.261 64.620 62.300 0.097 0.000 1.020 86 V CB -0.748 31.115 31.823 0.066 0.000 0.657 86 V HN 0.477 nan 8.190 nan 0.000 0.453 87 R N 0.175 120.643 120.500 -0.053 0.000 2.070 87 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 87 R C 2.497 178.699 176.300 -0.163 0.000 1.138 87 R CA 1.606 57.653 56.100 -0.089 0.000 0.936 87 R CB -0.443 29.809 30.300 -0.078 0.000 0.839 87 R HN 0.425 nan 8.270 nan 0.000 0.429 88 R N 0.417 120.769 120.500 -0.245 0.000 2.159 88 R HA -0.054 4.286 4.340 -0.001 0.000 0.237 88 R C 1.298 177.428 176.300 -0.283 0.000 1.131 88 R CA 0.939 56.854 56.100 -0.310 0.000 0.982 88 R CB -0.215 29.752 30.300 -0.556 0.000 0.868 88 R HN 0.327 nan 8.270 nan 0.000 0.453 89 N N -0.385 118.104 118.700 -0.352 0.000 2.280 89 N HA 0.018 4.757 4.740 -0.001 0.000 0.192 89 N C 0.755 175.934 175.510 -0.552 0.000 1.109 89 N CA 0.811 53.536 53.050 -0.541 0.000 0.855 89 N CB 1.210 39.119 38.487 -0.963 0.000 0.974 89 N HN 0.341 nan 8.380 nan 0.000 0.482 90 G N 1.043 109.653 108.800 -0.318 0.000 2.179 90 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 90 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 90 G C -0.120 174.742 174.900 -0.064 0.000 1.010 90 G CA 0.090 45.093 45.100 -0.160 0.000 0.736 90 G HN 0.437 nan 8.290 nan 0.000 0.513 91 Y N -0.614 119.685 120.300 -0.002 0.000 2.357 91 Y HA 0.424 4.974 4.550 -0.000 0.000 0.340 91 Y C 1.827 177.723 175.900 -0.006 0.000 1.260 91 Y CA -0.393 57.707 58.100 0.000 0.000 1.425 91 Y CB 0.567 39.025 38.460 -0.004 0.000 1.326 91 Y HN 0.126 nan 8.280 nan 0.000 0.580 92 R N 0.003 120.614 120.500 0.184 0.000 2.091 92 R HA 0.239 4.579 4.340 -0.001 0.000 0.121 92 R C -0.205 176.115 176.300 0.035 0.000 1.812 92 R CA -0.513 55.638 56.100 0.085 0.000 1.565 92 R CB -0.265 30.067 30.300 0.052 0.000 1.305 92 R HN 0.434 nan 8.270 nan 0.000 0.467 93 S N 0.925 116.614 115.700 -0.018 0.000 2.531 93 S HA 0.221 4.690 4.470 -0.001 0.000 0.279 93 S C -0.026 174.492 174.600 -0.136 0.000 1.305 93 S CA -0.385 57.753 58.200 -0.103 0.000 1.058 93 S CB 0.093 63.219 63.200 -0.122 0.000 0.899 93 S HN 0.516 nan 8.310 nan 0.000 0.493 94 C N 2.956 122.139 119.300 -0.195 0.000 3.306 94 C HA 0.678 5.138 4.460 -0.001 0.000 0.335 94 C C -1.416 173.415 174.990 -0.265 0.000 1.382 94 C CA -1.290 57.573 59.018 -0.258 0.000 1.254 94 C CB 0.314 27.772 27.740 -0.471 0.000 1.555 94 C HN 0.784 nan 8.230 nan 0.000 0.463 95 Y N 0.964 120.918 120.300 -0.577 0.000 2.352 95 Y HA 0.820 5.370 4.550 -0.001 0.000 0.339 95 Y C -0.457 174.867 175.900 -0.960 0.000 0.992 95 Y CA -0.929 56.713 58.100 -0.764 0.000 1.100 95 Y CB 0.954 38.807 38.460 -1.011 0.000 1.192 95 Y HN 0.728 nan 8.280 nan 0.000 0.458 96 I N 6.548 126.468 120.570 -1.083 0.000 2.378 96 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 96 I C -0.699 174.923 176.117 -0.826 0.000 0.992 96 I CA -0.900 59.924 61.300 -0.794 0.000 1.154 96 I CB 1.599 39.288 38.000 -0.518 0.000 1.315 96 I HN 0.447 nan 8.210 nan 0.000 0.448 97 R N 8.190 128.376 120.500 -0.523 0.000 2.363 97 R HA 0.509 4.848 4.340 -0.001 0.000 0.297 97 R C -2.898 173.348 176.300 -0.090 0.000 1.208 97 R CA -2.188 53.775 56.100 -0.228 0.000 1.121 97 R CB 0.687 30.988 30.300 0.001 0.000 1.124 97 R HN 0.174 nan 8.270 nan 0.000 0.561 98 P HA 0.260 nan 4.420 nan 0.000 0.279 98 P C -1.404 175.982 177.300 0.142 0.000 1.239 98 P CA -0.555 62.431 63.100 -0.191 0.000 0.789 98 P CB 1.157 32.462 31.700 -0.659 0.000 0.933 99 L N 2.365 123.781 121.223 0.322 0.000 2.464 99 L HA 0.781 5.121 4.340 -0.001 0.000 0.266 99 L C -1.525 175.769 176.870 0.706 0.000 0.965 99 L CA -0.615 54.557 54.840 0.553 0.000 0.833 99 L CB 1.748 44.023 42.059 0.360 0.000 1.296 99 L HN 0.413 nan 8.230 nan 0.000 0.405 100 A N 4.145 127.339 122.820 0.623 0.000 2.330 100 A HA 0.854 5.174 4.320 -0.001 0.000 0.313 100 A C -1.718 176.109 177.584 0.405 0.000 1.124 100 A CA -0.344 51.929 52.037 0.394 0.000 0.774 100 A CB 0.633 19.666 19.000 0.055 0.000 1.198 100 A HN 0.937 nan 8.150 nan 0.000 0.465 101 W N 2.056 123.415 121.300 0.098 0.000 3.107 101 W HA 0.724 5.384 4.660 -0.001 0.000 0.331 101 W C -1.092 175.472 176.519 0.075 0.000 1.204 101 W CA -1.273 56.124 57.345 0.088 0.000 1.184 101 W CB 1.035 30.556 29.460 0.101 0.000 1.421 101 W HN 0.357 nan 8.180 nan 0.000 0.544 102 M N 3.712 123.431 119.600 0.197 0.000 2.188 102 M HA 0.293 4.773 4.480 -0.001 0.000 0.354 102 M C 0.681 177.083 176.300 0.171 0.000 1.342 102 M CA -0.052 55.289 55.300 0.070 0.000 1.117 102 M CB 0.093 32.731 32.600 0.063 0.000 1.670 102 M HN 0.879 nan 8.290 nan 0.000 0.466 103 G N 2.200 111.004 108.800 0.007 0.000 2.494 103 G HA2 0.470 4.430 3.960 -0.001 0.000 0.270 103 G HA3 0.470 4.430 3.960 -0.001 0.000 0.270 103 G C 0.126 175.115 174.900 0.150 0.000 1.423 103 G CA -0.106 45.048 45.100 0.090 0.000 1.055 103 G HN 0.809 nan 8.290 nan 0.000 0.536 104 A N -1.023 121.867 122.820 0.117 0.000 2.640 104 A HA 0.333 4.652 4.320 -0.001 0.000 0.282 104 A C 1.688 179.305 177.584 0.055 0.000 1.357 104 A CA -0.048 52.045 52.037 0.093 0.000 0.946 104 A CB -0.185 18.868 19.000 0.088 0.000 1.065 104 A HN 0.560 nan 8.150 nan 0.000 0.541 105 K N -0.029 120.397 120.400 0.043 0.000 2.103 105 K HA 0.205 4.525 4.320 -0.001 0.000 0.204 105 K C 0.722 177.341 176.600 0.032 0.000 1.052 105 K CA 1.227 57.527 56.287 0.022 0.000 0.945 105 K CB 0.007 32.506 32.500 -0.002 0.000 0.722 105 K HN 0.578 nan 8.250 nan 0.000 0.443 106 A N -0.119 122.739 122.820 0.062 0.000 2.601 106 A HA 0.500 4.820 4.320 -0.001 0.000 0.291 106 A C -0.968 176.708 177.584 0.153 0.000 1.075 106 A CA -0.697 51.386 52.037 0.076 0.000 0.671 106 A CB 0.847 19.883 19.000 0.059 0.000 1.277 106 A HN 0.090 nan 8.150 nan 0.000 0.417 107 L N 1.343 122.643 121.223 0.129 0.000 3.202 107 L HA 0.335 4.675 4.340 -0.001 0.000 0.278 107 L C 1.086 178.092 176.870 0.226 0.000 1.268 107 L CA -0.055 54.899 54.840 0.190 0.000 1.034 107 L CB 0.538 42.584 42.059 -0.021 0.000 1.407 107 L HN 0.893 nan 8.230 nan 0.000 0.581 108 G N -0.481 108.418 108.800 0.165 0.000 2.527 108 G HA2 0.224 4.184 3.960 -0.001 0.000 0.248 108 G HA3 0.224 4.184 3.960 -0.001 0.000 0.248 108 G C 0.904 175.813 174.900 0.013 0.000 1.231 108 G CA -0.317 44.819 45.100 0.061 0.000 0.838 108 G HN -0.071 nan 8.290 nan 0.000 0.570 109 V N 1.575 121.359 119.914 -0.216 0.000 2.490 109 V HA -0.097 4.023 4.120 -0.001 0.000 0.250 109 V C 1.405 177.472 176.094 -0.044 0.000 1.061 109 V CA 1.327 63.359 62.300 -0.446 0.000 1.064 109 V CB -0.544 31.020 31.823 -0.432 0.000 0.670 109 V HN 0.699 nan 8.190 nan 0.000 0.461 110 N N 1.001 119.694 118.700 -0.012 0.000 2.452 110 N HA 0.060 4.799 4.740 -0.001 0.000 0.266 110 N C -1.463 174.009 175.510 -0.063 0.000 1.209 110 N CA -1.334 51.703 53.050 -0.022 0.000 0.929 110 N CB 1.503 39.969 38.487 -0.034 0.000 1.063 110 N HN 0.275 nan 8.380 nan 0.000 0.472 111 P HA -0.002 nan 4.420 nan 0.000 0.240 111 P C 1.568 178.718 177.300 -0.251 0.000 1.190 111 P CA 0.360 63.193 63.100 -0.445 0.000 0.781 111 P CB 0.513 31.996 31.700 -0.362 0.000 0.931 112 L N 0.336 121.474 121.223 -0.141 0.000 2.043 112 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 112 L C -0.286 176.529 176.870 -0.091 0.000 1.075 112 L CA 2.122 56.903 54.840 -0.099 0.000 0.752 112 L CB -2.524 39.495 42.059 -0.067 0.000 0.891 112 L HN 0.070 nan 8.230 nan 0.000 0.432 113 P HA -0.101 nan 4.420 nan 0.000 0.225 113 P C 0.646 177.905 177.300 -0.068 0.000 1.148 113 P CA 1.118 64.182 63.100 -0.060 0.000 0.779 113 P CB -0.075 31.602 31.700 -0.038 0.000 0.780 114 N N -1.788 116.848 118.700 -0.107 0.000 2.412 114 N HA -0.014 4.726 4.740 -0.001 0.000 0.184 114 N C 0.437 175.886 175.510 -0.102 0.000 1.101 114 N CA 0.203 53.192 53.050 -0.102 0.000 0.881 114 N CB -0.521 37.877 38.487 -0.149 0.000 0.969 114 N HN 0.090 nan 8.380 nan 0.000 0.459 115 N N 1.887 120.526 118.700 -0.100 0.000 2.416 115 N HA 0.084 4.824 4.740 -0.001 0.000 0.246 115 N C -2.274 173.184 175.510 -0.086 0.000 1.260 115 N CA -0.524 52.469 53.050 -0.093 0.000 0.897 115 N CB 0.384 38.823 38.487 -0.080 0.000 1.110 115 N HN 0.157 nan 8.380 nan 0.000 0.439 116 P HA 0.213 nan 4.420 nan 0.000 0.278 116 P C -0.995 176.228 177.300 -0.128 0.000 1.258 116 P CA -0.495 62.545 63.100 -0.100 0.000 0.811 116 P CB 0.691 32.330 31.700 -0.101 0.000 1.063 117 A N 1.571 124.314 122.820 -0.128 0.000 2.366 117 A HA 0.170 4.490 4.320 -0.001 0.000 0.249 117 A C 0.386 177.808 177.584 -0.269 0.000 1.084 117 A CA -0.276 51.646 52.037 -0.193 0.000 0.794 117 A CB -0.292 18.624 19.000 -0.139 0.000 1.034 117 A HN 0.565 nan 8.150 nan 0.000 0.491 118 E N -0.313 119.529 120.200 -0.596 0.000 2.313 118 E HA 0.509 4.858 4.350 -0.001 0.000 0.272 118 E C -1.044 175.114 176.600 -0.736 0.000 1.038 118 E CA -0.489 55.424 56.400 -0.813 0.000 0.863 118 E CB 1.535 30.353 29.700 -1.471 0.000 1.060 118 E HN 0.361 nan 8.360 nan 0.000 0.402 119 V N 2.548 122.280 119.914 -0.304 0.000 2.841 119 V HA 0.506 4.625 4.120 -0.001 0.000 0.310 119 V C -0.547 175.695 176.094 0.246 0.000 1.090 119 V CA -0.927 61.439 62.300 0.109 0.000 0.930 119 V CB 1.522 33.519 31.823 0.289 0.000 1.014 119 V HN 0.739 nan 8.190 nan 0.000 0.425 120 M N 3.739 123.630 119.600 0.485 0.000 2.569 120 M HA 0.932 5.412 4.480 -0.001 0.000 0.279 120 M C -1.984 174.511 176.300 0.324 0.000 1.253 120 M CA -0.585 54.969 55.300 0.424 0.000 0.867 120 M CB 2.306 35.157 32.600 0.418 0.000 1.727 120 M HN 0.181 nan 8.290 nan 0.000 0.467 121 V N 1.912 121.985 119.914 0.265 0.000 2.525 121 V HA 0.985 5.104 4.120 -0.001 0.000 0.299 121 V C -0.562 175.593 176.094 0.101 0.000 1.034 121 V CA -0.238 62.102 62.300 0.065 0.000 0.863 121 V CB 1.129 32.871 31.823 -0.134 0.000 0.999 121 V HN 1.204 nan 8.190 nan 0.000 0.423 122 A N 3.736 126.605 122.820 0.081 0.000 2.423 122 A HA 1.078 5.397 4.320 -0.001 0.000 0.304 122 A C -0.426 177.171 177.584 0.022 0.000 1.104 122 A CA -0.202 51.929 52.037 0.156 0.000 0.757 122 A CB 2.097 21.255 19.000 0.263 0.000 1.313 122 A HN 1.664 nan 8.150 nan 0.000 0.423 123 A N -0.176 122.720 122.820 0.125 0.000 2.594 123 A HA 0.867 5.186 4.320 -0.001 0.000 0.295 123 A C -1.509 176.147 177.584 0.119 0.000 1.071 123 A CA -0.333 51.620 52.037 -0.139 0.000 0.685 123 A CB 0.840 19.826 19.000 -0.022 0.000 1.285 123 A HN 2.032 nan 8.150 nan 0.000 0.405 124 W N 0.181 121.376 121.300 -0.175 0.000 3.167 124 W HA 0.723 5.382 4.660 -0.001 0.000 0.324 124 W C -0.560 175.661 176.519 -0.497 0.000 1.230 124 W CA -0.713 56.454 57.345 -0.297 0.000 1.184 124 W CB 0.571 30.019 29.460 -0.019 0.000 1.414 124 W HN 0.882 nan 8.180 nan 0.000 0.551 125 E N 2.308 122.340 120.200 -0.281 0.000 2.452 125 E HA 0.044 4.393 4.350 -0.001 0.000 0.261 125 E C -0.941 175.808 176.600 0.249 0.000 0.987 125 E CA 0.239 56.550 56.400 -0.147 0.000 0.926 125 E CB 0.698 30.398 29.700 -0.000 0.000 0.934 125 E HN 0.546 nan 8.360 nan 0.000 0.452 126 W N 2.945 124.181 121.300 -0.106 0.000 3.363 126 W HA 0.356 5.016 4.660 -0.001 0.000 0.306 126 W C -0.297 176.167 176.519 -0.092 0.000 1.253 126 W CA 0.012 57.340 57.345 -0.028 0.000 1.195 126 W CB 1.614 31.078 29.460 0.007 0.000 1.366 126 W HN 0.805 nan 8.180 nan 0.000 0.551 127 G N 2.018 110.559 108.800 -0.433 0.000 2.246 127 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.273 127 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.273 127 G C 0.738 175.536 174.900 -0.170 0.000 1.055 127 G CA 0.504 45.458 45.100 -0.244 0.000 0.851 127 G HN 1.246 nan 8.290 nan 0.000 0.500 128 A N -1.301 121.392 122.820 -0.213 0.000 2.024 128 A HA 0.284 4.604 4.320 -0.001 0.000 0.220 128 A C 0.842 178.116 177.584 -0.517 0.000 1.164 128 A CA 1.427 53.268 52.037 -0.326 0.000 0.643 128 A CB -0.053 18.741 19.000 -0.344 0.000 0.806 128 A HN 0.891 nan 8.150 nan 0.000 0.451 129 Y N -1.944 118.311 120.300 -0.074 0.000 2.376 129 Y HA 0.609 5.158 4.550 -0.001 0.000 0.340 129 Y C -0.159 175.725 175.900 -0.026 0.000 0.965 129 Y CA -1.088 56.987 58.100 -0.042 0.000 1.078 129 Y CB 1.528 39.957 38.460 -0.053 0.000 1.193 129 Y HN 0.172 nan 8.280 nan 0.000 0.452 136 R N 1.045 121.551 120.500 0.009 0.000 2.120 136 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 136 R C 2.057 178.366 176.300 0.016 0.000 1.123 136 R CA 1.669 57.775 56.100 0.010 0.000 0.975 136 R CB -0.177 30.129 30.300 0.009 0.000 0.866 136 R HN 0.451 nan 8.270 nan 0.000 0.446 137 K N 0.723 121.133 120.400 0.016 0.000 2.148 137 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 137 K C 0.365 176.979 176.600 0.023 0.000 1.050 137 K CA 0.993 57.292 56.287 0.020 0.000 0.942 137 K CB 0.058 32.569 32.500 0.018 0.000 0.724 137 K HN 0.289 nan 8.250 nan 0.000 0.446 138 G N -0.170 108.644 108.800 0.023 0.000 2.705 138 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.686 138 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.686 138 G C -0.599 174.314 174.900 0.022 0.000 1.285 138 G CA -0.408 44.709 45.100 0.028 0.000 0.800 138 G HN 0.446 nan 8.290 nan 0.000 0.611 139 A N 1.623 124.459 122.820 0.026 0.000 2.322 139 A HA 0.829 5.149 4.320 -0.001 0.000 0.269 139 A C 0.784 178.360 177.584 -0.014 0.000 1.094 139 A CA -0.084 51.960 52.037 0.012 0.000 0.807 139 A CB 0.598 19.614 19.000 0.027 0.000 1.047 139 A HN 0.880 nan 8.150 nan 0.000 0.487 140 R N 1.065 121.535 120.500 -0.049 0.000 2.338 140 R HA 0.585 4.924 4.340 -0.001 0.000 0.317 140 R C -1.104 175.112 176.300 -0.139 0.000 0.968 140 R CA -0.279 55.748 56.100 -0.122 0.000 0.849 140 R CB 1.170 31.358 30.300 -0.186 0.000 1.128 140 R HN 0.642 nan 8.270 nan 0.000 0.448 141 L N 3.829 124.964 121.223 -0.146 0.000 2.322 141 L HA 0.673 5.012 4.340 -0.001 0.000 0.269 141 L C -0.207 176.553 176.870 -0.183 0.000 1.012 141 L CA -1.087 53.682 54.840 -0.118 0.000 0.815 141 L CB 1.688 43.716 42.059 -0.051 0.000 1.295 141 L HN 0.485 nan 8.230 nan 0.000 0.438 142 I N 0.072 120.565 120.570 -0.127 0.000 2.619 142 I HA 0.215 4.385 4.170 -0.001 0.000 0.292 142 I C -0.309 175.791 176.117 -0.029 0.000 1.100 142 I CA -0.435 60.796 61.300 -0.115 0.000 1.043 142 I CB 2.607 40.535 38.000 -0.120 0.000 1.239 142 I HN 0.538 nan 8.210 nan 0.000 0.420 143 T N 3.713 118.267 114.554 -0.000 0.000 2.888 143 T HA 0.057 4.406 4.350 -0.001 0.000 0.301 143 T C 0.273 174.987 174.700 0.023 0.000 1.001 143 T CA 0.191 62.296 62.100 0.010 0.000 1.147 143 T CB 0.849 69.726 68.868 0.016 0.000 0.931 143 T HN 0.569 nan 8.240 nan 0.000 0.541 144 S N 1.437 117.155 115.700 0.031 0.000 2.603 144 S HA 0.217 4.687 4.470 -0.001 0.000 0.268 144 S C 1.441 176.060 174.600 0.031 0.000 1.317 144 S CA -0.474 57.767 58.200 0.069 0.000 1.012 144 S CB 0.491 63.762 63.200 0.118 0.000 0.926 144 S HN 0.794 nan 8.310 nan 0.000 0.539 145 S N 1.975 117.680 115.700 0.008 0.000 2.575 145 S HA 0.197 4.666 4.470 -0.001 0.000 0.215 145 S C -0.372 174.042 174.600 -0.310 0.000 0.966 145 S CA -0.603 57.502 58.200 -0.157 0.000 0.911 145 S CB -0.238 62.829 63.200 -0.222 0.000 0.780 145 S HN 0.650 nan 8.310 nan 0.000 0.514 146 W N 1.778 123.061 121.300 -0.028 0.000 2.429 146 W HA 0.741 5.401 4.660 -0.000 0.000 0.314 146 W C 0.126 176.604 176.519 -0.069 0.000 1.062 146 W CA -0.826 56.496 57.345 -0.039 0.000 1.211 146 W CB 1.211 30.648 29.460 -0.039 0.000 1.305 146 W HN 0.171 nan 8.180 nan 0.000 0.476 147 A N 3.515 126.404 122.820 0.115 0.000 2.310 147 A HA 0.669 4.989 4.320 -0.001 0.000 0.299 147 A C -0.083 177.471 177.584 -0.050 0.000 1.147 147 A CA -0.809 51.241 52.037 0.021 0.000 0.818 147 A CB 0.534 19.537 19.000 0.005 0.000 1.096 147 A HN 0.662 nan 8.150 nan 0.000 0.495 148 R N 1.531 121.938 120.500 -0.156 0.000 2.537 148 R HA 0.309 4.649 4.340 -0.001 0.000 0.280 148 R C -0.620 175.501 176.300 -0.298 0.000 1.058 148 R CA -0.172 55.675 56.100 -0.421 0.000 1.057 148 R CB -0.463 29.637 30.300 -0.334 0.000 0.973 148 R HN 0.553 nan 8.270 nan 0.000 0.438 149 F N 3.634 123.600 119.950 0.027 0.000 2.607 149 F HA 0.316 4.843 4.527 -0.001 0.000 0.374 149 F C -1.887 173.924 175.800 0.019 0.000 1.104 149 F CA -2.767 55.249 58.000 0.027 0.000 1.296 149 F CB -0.745 38.264 39.000 0.014 0.000 1.085 149 F HN 0.457 nan 8.300 nan 0.000 0.584 150 P HA 0.115 nan 4.420 nan 0.000 0.270 150 P C 0.251 177.639 177.300 0.147 0.000 1.223 150 P CA 0.246 63.434 63.100 0.148 0.000 0.785 150 P CB 0.777 32.538 31.700 0.102 0.000 0.923 151 A N 2.387 125.266 122.820 0.098 0.000 2.216 151 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 151 A C 1.111 178.713 177.584 0.029 0.000 1.160 151 A CA 1.274 53.350 52.037 0.065 0.000 0.725 151 A CB -1.072 17.956 19.000 0.046 0.000 0.784 151 A HN 0.686 nan 8.150 nan 0.000 0.472 152 N N -1.113 117.606 118.700 0.032 0.000 2.235 152 N HA 0.151 4.891 4.740 -0.001 0.000 0.231 152 N C 0.392 175.908 175.510 0.010 0.000 1.177 152 N CA 0.516 53.574 53.050 0.013 0.000 0.874 152 N CB 0.264 38.760 38.487 0.016 0.000 1.097 152 N HN 0.125 nan 8.380 nan 0.000 0.518 153 V N -0.529 119.393 119.914 0.015 0.000 2.948 153 V HA 0.394 4.514 4.120 -0.001 0.000 0.234 153 V C 0.324 176.373 176.094 -0.076 0.000 1.205 153 V CA 0.767 63.074 62.300 0.011 0.000 1.234 153 V CB 0.192 32.065 31.823 0.084 0.000 1.020 153 V HN 0.181 nan 8.190 nan 0.000 0.491 154 M N 1.346 120.834 119.600 -0.187 0.000 2.501 154 M HA 0.435 4.914 4.480 -0.001 0.000 0.293 154 M C -3.020 173.035 176.300 -0.407 0.000 1.192 154 M CA -1.965 53.058 55.300 -0.462 0.000 0.886 154 M CB 2.026 33.953 32.600 -1.121 0.000 1.710 154 M HN -0.050 nan 8.290 nan 0.000 0.457 155 P HA 0.156 nan 4.420 nan 0.000 0.260 155 P C 0.798 178.004 177.300 -0.157 0.000 1.651 155 P CA 0.115 63.110 63.100 -0.175 0.000 1.139 155 P CB -0.293 31.333 31.700 -0.123 0.000 1.756 156 G N 3.674 112.444 108.800 -0.049 0.000 2.535 156 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 156 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 156 G C 1.282 176.225 174.900 0.072 0.000 1.122 156 G CA 0.250 45.434 45.100 0.140 0.000 0.769 156 G HN 0.310 nan 8.290 nan 0.000 0.549 157 K N 0.266 120.669 120.400 0.006 0.000 2.393 157 K HA 0.337 4.657 4.320 -0.001 0.000 0.193 157 K C 0.845 177.427 176.600 -0.030 0.000 1.026 157 K CA 0.223 56.496 56.287 -0.024 0.000 1.064 157 K CB 0.639 33.109 32.500 -0.050 0.000 0.833 157 K HN 0.287 nan 8.250 nan 0.000 0.521 158 A N 1.159 123.961 122.820 -0.030 0.000 2.337 158 A HA 0.466 4.786 4.320 -0.001 0.000 0.331 158 A C -0.571 176.999 177.584 -0.023 0.000 1.137 158 A CA -0.644 51.367 52.037 -0.044 0.000 0.807 158 A CB 0.956 19.918 19.000 -0.062 0.000 1.250 158 A HN 0.021 nan 8.150 nan 0.000 0.468 159 K N 1.626 121.976 120.400 -0.082 0.000 2.363 159 K HA 0.368 4.688 4.320 -0.001 0.000 0.240 159 K C -1.026 175.501 176.600 -0.122 0.000 1.169 159 K CA -0.104 56.090 56.287 -0.155 0.000 1.131 159 K CB 0.586 32.736 32.500 -0.583 0.000 1.771 159 K HN 0.392 nan 8.250 nan 0.000 0.380 160 V N 1.436 121.407 119.914 0.095 0.000 2.465 160 V HA 0.078 4.197 4.120 -0.001 0.000 0.279 160 V C 1.716 178.027 176.094 0.363 0.000 1.045 160 V CA -0.029 62.356 62.300 0.142 0.000 0.938 160 V CB 1.334 33.183 31.823 0.044 0.000 0.986 160 V HN 0.867 nan 8.190 nan 0.000 0.467 161 G N 4.268 113.300 108.800 0.386 0.000 2.574 161 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 161 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 161 G C 1.571 176.692 174.900 0.369 0.000 1.173 161 G CA 1.163 46.517 45.100 0.424 0.000 0.772 161 G HN 0.981 nan 8.290 nan 0.000 0.585 162 G N 0.866 109.803 108.800 0.228 0.000 2.475 162 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 162 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 162 G C 1.725 176.707 174.900 0.138 0.000 1.125 162 G CA 1.236 46.429 45.100 0.154 0.000 0.755 162 G HN 0.439 nan 8.290 nan 0.000 0.565 163 N N 0.217 118.987 118.700 0.116 0.000 2.149 163 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 163 N C 1.499 177.065 175.510 0.094 0.000 1.019 163 N CA 0.857 53.910 53.050 0.005 0.000 0.857 163 N CB -0.489 37.921 38.487 -0.129 0.000 0.997 163 N HN 0.479 nan 8.380 nan 0.000 0.426 164 Y N 0.072 120.508 120.300 0.227 0.000 2.632 164 Y HA 0.049 4.599 4.550 -0.000 0.000 0.301 164 Y C 1.999 177.946 175.900 0.079 0.000 1.172 164 Y CA -0.051 58.157 58.100 0.180 0.000 1.328 164 Y CB -0.237 38.341 38.460 0.196 0.000 1.016 164 Y HN -0.132 nan 8.280 nan 0.000 0.529 165 V N 0.309 120.298 119.914 0.125 0.000 2.427 165 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 165 V C 2.417 178.450 176.094 -0.101 0.000 1.051 165 V CA 1.940 64.243 62.300 0.006 0.000 1.048 165 V CB -0.439 31.384 31.823 0.000 0.000 0.666 165 V HN 0.578 nan 8.190 nan 0.000 0.456 166 N N 0.129 118.810 118.700 -0.032 0.000 2.142 166 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 166 N C 1.922 177.325 175.510 -0.179 0.000 1.023 166 N CA 1.858 54.833 53.050 -0.125 0.000 0.852 166 N CB 0.068 38.545 38.487 -0.016 0.000 0.998 166 N HN 0.435 nan 8.380 nan 0.000 0.424 167 S N 0.666 116.300 115.700 -0.110 0.000 2.368 167 S HA -0.021 4.448 4.470 -0.001 0.000 0.224 167 S C 2.144 176.723 174.600 -0.036 0.000 1.029 167 S CA 1.043 59.207 58.200 -0.061 0.000 0.988 167 S CB -0.327 62.888 63.200 0.026 0.000 0.838 167 S HN 0.568 nan 8.310 nan 0.000 0.462 168 A N 1.623 124.425 122.820 -0.031 0.000 1.877 168 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 168 A C 2.129 179.627 177.584 -0.142 0.000 1.186 168 A CA 1.237 53.242 52.037 -0.053 0.000 0.620 168 A CB -0.824 18.150 19.000 -0.044 0.000 0.822 168 A HN 0.442 nan 8.150 nan 0.000 0.443 169 L N -0.794 120.246 121.223 -0.306 0.000 2.042 169 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 169 L C 3.091 179.776 176.870 -0.309 0.000 1.076 169 L CA 1.161 55.697 54.840 -0.507 0.000 0.749 169 L CB -0.519 40.772 42.059 -1.280 0.000 0.893 169 L HN 0.451 nan 8.230 nan 0.000 0.432 170 A N -0.105 122.590 122.820 -0.208 0.000 1.898 170 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 170 A C 2.302 179.902 177.584 0.026 0.000 1.181 170 A CA 1.856 53.900 52.037 0.012 0.000 0.620 170 A CB -0.366 18.647 19.000 0.021 0.000 0.819 170 A HN 0.217 nan 8.150 nan 0.000 0.442 171 K N -0.139 120.259 120.400 -0.003 0.000 2.057 171 K HA -0.013 4.307 4.320 -0.001 0.000 0.207 171 K C 1.956 178.568 176.600 0.020 0.000 1.049 171 K CA 1.887 58.184 56.287 0.016 0.000 0.931 171 K CB -0.456 32.055 32.500 0.020 0.000 0.714 171 K HN 0.486 nan 8.250 nan 0.000 0.440 172 M N 0.310 119.912 119.600 0.004 0.000 2.108 172 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 172 M C 2.239 178.569 176.300 0.049 0.000 1.066 172 M CA 2.022 57.332 55.300 0.017 0.000 1.107 172 M CB -0.400 32.200 32.600 -0.001 0.000 1.356 172 M HN 0.336 nan 8.290 nan 0.000 0.406 173 E N 0.585 120.831 120.200 0.077 0.000 2.077 173 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 173 E C 1.933 178.588 176.600 0.091 0.000 0.989 173 E CA 1.383 57.853 56.400 0.117 0.000 0.800 173 E CB 0.016 29.837 29.700 0.201 0.000 0.746 173 E HN 0.462 nan 8.360 nan 0.000 0.452 174 A N 0.658 123.520 122.820 0.070 0.000 1.877 174 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 174 A C 2.436 180.046 177.584 0.042 0.000 1.186 174 A CA 1.526 53.590 52.037 0.045 0.000 0.620 174 A CB -0.749 18.266 19.000 0.025 0.000 0.822 174 A HN 0.233 nan 8.150 nan 0.000 0.443 175 V N -0.081 119.858 119.914 0.042 0.000 2.343 175 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 175 V C 3.032 179.160 176.094 0.057 0.000 1.051 175 V CA 1.928 64.253 62.300 0.042 0.000 1.036 175 V CB -1.212 30.631 31.823 0.033 0.000 0.654 175 V HN 0.615 nan 8.190 nan 0.000 0.451 176 A N -0.092 122.765 122.820 0.062 0.000 1.972 176 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 176 A C 2.256 179.895 177.584 0.092 0.000 1.169 176 A CA 1.769 53.848 52.037 0.069 0.000 0.635 176 A CB -0.552 18.489 19.000 0.068 0.000 0.810 176 A HN 0.590 nan 8.150 nan 0.000 0.446 177 A N -1.981 120.904 122.820 0.109 0.000 2.208 177 A HA 0.405 4.725 4.320 -0.001 0.000 0.209 177 A C 1.748 179.472 177.584 0.233 0.000 1.161 177 A CA 1.249 53.385 52.037 0.166 0.000 0.782 177 A CB -0.780 18.319 19.000 0.165 0.000 0.816 177 A HN 1.852 nan 8.150 nan 0.000 0.477 178 G N -2.496 106.399 108.800 0.158 0.000 2.159 178 G HA2 0.148 4.108 3.960 -0.001 0.000 0.227 178 G HA3 0.148 4.108 3.960 -0.001 0.000 0.227 178 G C 0.358 175.308 174.900 0.084 0.000 0.986 178 G CA 0.284 45.490 45.100 0.177 0.000 0.651 178 G HN 1.483 nan 8.290 nan 0.000 0.523 179 A N -0.435 122.385 122.820 0.000 0.000 2.248 179 A HA 0.731 5.051 4.320 -0.001 0.000 0.316 179 A C 0.999 178.563 177.584 -0.033 0.000 1.101 179 A CA 0.425 52.408 52.037 -0.091 0.000 0.875 179 A CB 0.684 19.593 19.000 -0.152 0.000 1.207 179 A HN 0.038 nan 8.150 nan 0.000 0.504 180 D N -0.872 119.503 120.400 -0.041 0.000 2.240 180 D HA 0.127 4.766 4.640 -0.001 0.000 0.206 180 D C 0.130 176.434 176.300 0.007 0.000 0.963 180 D CA 1.165 55.161 54.000 -0.006 0.000 0.863 180 D CB 0.546 41.345 40.800 -0.002 0.000 0.973 180 D HN 0.566 nan 8.370 nan 0.000 0.501 181 E N -0.624 119.573 120.200 -0.006 0.000 2.423 181 E HA 0.555 4.905 4.350 -0.001 0.000 0.280 181 E C -1.806 174.793 176.600 -0.001 0.000 1.030 181 E CA -0.847 55.559 56.400 0.011 0.000 0.812 181 E CB 1.759 31.474 29.700 0.026 0.000 1.313 181 E HN -0.073 nan 8.360 nan 0.000 0.456 182 A N 2.416 125.244 122.820 0.014 0.000 2.312 182 A HA 0.698 5.018 4.320 -0.001 0.000 0.328 182 A C -1.052 176.537 177.584 0.008 0.000 1.158 182 A CA -0.676 51.369 52.037 0.013 0.000 0.821 182 A CB 0.542 19.561 19.000 0.032 0.000 1.170 182 A HN 0.585 nan 8.150 nan 0.000 0.490 183 L N 2.906 124.129 121.223 -0.000 0.000 2.294 183 L HA 0.576 4.915 4.340 -0.001 0.000 0.283 183 L C -1.629 175.234 176.870 -0.012 0.000 1.015 183 L CA -0.753 54.081 54.840 -0.010 0.000 0.831 183 L CB 0.791 42.837 42.059 -0.021 0.000 1.217 183 L HN 0.631 nan 8.230 nan 0.000 0.420 184 L N 5.444 126.655 121.223 -0.020 0.000 2.325 184 L HA 0.485 4.825 4.340 -0.001 0.000 0.279 184 L C -0.099 176.748 176.870 -0.038 0.000 1.054 184 L CA 0.024 54.849 54.840 -0.026 0.000 0.804 184 L CB 1.525 43.552 42.059 -0.054 0.000 1.200 184 L HN 0.531 nan 8.230 nan 0.000 0.436 185 L N 1.117 122.320 121.223 -0.034 0.000 2.358 185 L HA 0.491 4.830 4.340 -0.001 0.000 0.268 185 L C -0.293 176.563 176.870 -0.023 0.000 1.032 185 L CA -1.109 53.711 54.840 -0.032 0.000 0.805 185 L CB 1.476 43.506 42.059 -0.048 0.000 1.253 185 L HN 0.648 nan 8.230 nan 0.000 0.452 186 D N -0.850 119.555 120.400 0.008 0.000 2.451 186 D HA 0.026 4.666 4.640 -0.001 0.000 0.259 186 D C 0.589 176.901 176.300 0.020 0.000 1.201 186 D CA -0.518 53.493 54.000 0.018 0.000 1.028 186 D CB 0.659 41.493 40.800 0.056 0.000 1.095 186 D HN 0.462 nan 8.370 nan 0.000 0.539 187 E N -0.873 119.345 120.200 0.030 0.000 2.265 187 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 187 E C 1.115 177.726 176.600 0.018 0.000 0.996 187 E CA 1.173 57.586 56.400 0.022 0.000 0.832 187 E CB -0.059 29.663 29.700 0.035 0.000 0.756 187 E HN 0.479 nan 8.360 nan 0.000 0.491 188 E N -1.578 118.655 120.200 0.054 0.000 2.481 188 E HA 0.193 4.543 4.350 -0.001 0.000 0.195 188 E C 1.131 177.702 176.600 -0.048 0.000 1.047 188 E CA 0.717 57.153 56.400 0.059 0.000 0.867 188 E CB 0.368 30.179 29.700 0.186 0.000 0.858 188 E HN 0.324 nan 8.360 nan 0.000 0.513 189 G N -0.837 107.922 108.800 -0.068 0.000 2.179 189 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 189 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 189 G C -0.196 174.541 174.900 -0.272 0.000 0.990 189 G CA -0.295 44.690 45.100 -0.191 0.000 0.646 189 G HN 0.222 nan 8.290 nan 0.000 0.517 190 Y N 0.100 120.362 120.300 -0.064 0.000 2.316 190 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 190 Y C 1.309 177.157 175.900 -0.086 0.000 1.267 190 Y CA -0.701 57.352 58.100 -0.079 0.000 1.311 190 Y CB 1.151 39.573 38.460 -0.063 0.000 1.267 190 Y HN 0.043 nan 8.280 nan 0.000 0.516 191 V N 2.405 122.359 119.914 0.066 0.000 2.673 191 V HA 0.124 4.243 4.120 -0.001 0.000 0.303 191 V C 0.514 176.613 176.094 0.009 0.000 1.046 191 V CA 0.861 63.154 62.300 -0.011 0.000 1.126 191 V CB 0.445 32.231 31.823 -0.062 0.000 0.934 191 V HN 1.045 nan 8.190 nan 0.000 0.487 192 A N 4.347 127.158 122.820 -0.015 0.000 2.213 192 A HA 0.572 4.892 4.320 -0.001 0.000 0.220 192 A C 0.456 178.023 177.584 -0.028 0.000 2.232 192 A CA 0.575 52.600 52.037 -0.021 0.000 1.017 192 A CB 0.322 19.298 19.000 -0.040 0.000 1.372 192 A HN 0.897 nan 8.150 nan 0.000 0.614 193 E N -2.279 117.901 120.200 -0.033 0.000 2.442 193 E HA 0.509 4.859 4.350 -0.001 0.000 0.278 193 E C -0.011 176.582 176.600 -0.012 0.000 1.082 193 E CA -0.646 55.744 56.400 -0.017 0.000 0.861 193 E CB 0.431 30.128 29.700 -0.004 0.000 1.462 193 E HN 0.551 nan 8.360 nan 0.000 0.458 194 G N -0.156 108.653 108.800 0.015 0.000 2.588 194 G HA2 0.256 4.216 3.960 -0.001 0.000 0.281 194 G HA3 0.256 4.216 3.960 -0.001 0.000 0.281 194 G C 0.864 175.777 174.900 0.022 0.000 1.236 194 G CA -0.016 45.098 45.100 0.023 0.000 0.969 194 G HN 0.613 nan 8.290 nan 0.000 0.504 195 S N -1.605 114.114 115.700 0.031 0.000 2.440 195 S HA 0.085 4.555 4.470 -0.001 0.000 0.238 195 S C 1.515 176.173 174.600 0.097 0.000 1.010 195 S CA 1.317 59.538 58.200 0.035 0.000 0.972 195 S CB 0.032 63.259 63.200 0.046 0.000 0.774 195 S HN 1.462 nan 8.310 nan 0.000 0.501 196 G N -0.186 108.687 108.800 0.122 0.000 5.129 196 G HA2 0.513 4.472 3.960 -0.001 0.000 0.253 196 G HA3 0.513 4.472 3.960 -0.001 0.000 0.253 196 G C -0.731 174.265 174.900 0.160 0.000 0.912 196 G CA -0.552 44.661 45.100 0.187 0.000 0.729 196 G HN 0.408 nan 8.290 nan 0.000 0.373 197 E N -0.211 120.062 120.200 0.121 0.000 2.408 197 E HA 0.424 4.774 4.350 -0.001 0.000 0.275 197 E C -0.842 175.819 176.600 0.101 0.000 0.935 197 E CA -0.744 55.728 56.400 0.120 0.000 0.775 197 E CB 1.446 31.215 29.700 0.115 0.000 1.277 197 E HN 0.191 nan 8.360 nan 0.000 0.455 198 N N 0.576 119.349 118.700 0.122 0.000 2.495 198 N HA 0.443 5.182 4.740 -0.001 0.000 0.280 198 N C -0.997 174.577 175.510 0.108 0.000 1.168 198 N CA -0.642 52.462 53.050 0.091 0.000 0.978 198 N CB 0.809 39.358 38.487 0.103 0.000 1.191 198 N HN 0.119 nan 8.380 nan 0.000 0.497 199 L N 1.848 123.071 121.223 0.001 0.000 2.334 199 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 199 L C -0.928 175.847 176.870 -0.158 0.000 1.013 199 L CA -0.291 54.547 54.840 -0.002 0.000 0.816 199 L CB 0.823 42.874 42.059 -0.014 0.000 1.278 199 L HN 0.551 nan 8.230 nan 0.000 0.431 200 F N 1.929 121.648 119.950 -0.385 0.000 2.613 200 F HA 0.635 5.162 4.527 -0.001 0.000 0.314 200 F C -0.145 175.449 175.800 -0.344 0.000 1.075 200 F CA -0.779 56.881 58.000 -0.567 0.000 0.945 200 F CB 2.050 40.181 39.000 -1.450 0.000 1.310 200 F HN 0.324 nan 8.300 nan 0.000 0.467 201 F N -0.723 119.179 119.950 -0.080 0.000 2.645 201 F HA 0.908 5.435 4.527 -0.000 0.000 0.310 201 F C -2.065 173.853 175.800 0.197 0.000 1.102 201 F CA -1.404 56.611 58.000 0.025 0.000 0.952 201 F CB 1.181 40.181 39.000 0.001 0.000 1.326 201 F HN 0.196 nan 8.300 nan 0.000 0.456 202 V N 2.143 122.270 119.914 0.355 0.000 2.540 202 V HA 0.810 4.930 4.120 -0.001 0.000 0.302 202 V C -0.974 175.329 176.094 0.348 0.000 1.035 202 V CA -0.612 61.854 62.300 0.277 0.000 0.873 202 V CB 1.657 33.610 31.823 0.216 0.000 0.992 202 V HN 0.871 nan 8.190 nan 0.000 0.428 203 R N 2.769 123.489 120.500 0.368 0.000 2.522 203 R HA 0.494 4.834 4.340 -0.001 0.000 0.283 203 R C -0.961 175.503 176.300 0.274 0.000 1.074 203 R CA -0.329 55.966 56.100 0.325 0.000 0.925 203 R CB 0.842 31.349 30.300 0.346 0.000 1.205 203 R HN 0.717 nan 8.270 nan 0.000 0.436 204 D N 3.765 124.279 120.400 0.189 0.000 2.689 204 D HA -0.177 4.463 4.640 -0.001 0.000 0.237 204 D C 0.780 177.163 176.300 0.137 0.000 1.148 204 D CA 2.255 56.344 54.000 0.148 0.000 0.656 204 D CB -1.111 39.773 40.800 0.140 0.000 1.050 204 D HN 1.055 nan 8.370 nan 0.000 0.426 205 G N -2.576 106.308 108.800 0.141 0.000 2.234 205 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 205 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 205 G C 0.409 175.384 174.900 0.124 0.000 0.987 205 G CA 0.324 45.509 45.100 0.140 0.000 0.625 205 G HN 0.668 nan 8.290 nan 0.000 0.532 206 V N 1.934 121.891 119.914 0.071 0.000 2.472 206 V HA 0.585 4.705 4.120 -0.001 0.000 0.290 206 V C 0.792 176.748 176.094 -0.229 0.000 1.037 206 V CA -0.704 61.525 62.300 -0.118 0.000 0.908 206 V CB 1.784 33.437 31.823 -0.284 0.000 0.985 206 V HN 0.297 nan 8.190 nan 0.000 0.454 207 I N 4.669 125.072 120.570 -0.277 0.000 2.342 207 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 207 I C -1.027 174.815 176.117 -0.458 0.000 1.010 207 I CA -0.296 60.881 61.300 -0.206 0.000 1.308 207 I CB 0.785 38.752 38.000 -0.055 0.000 1.400 207 I HN 0.529 nan 8.210 nan 0.000 0.488 208 Y N 5.131 125.205 120.300 -0.376 0.000 2.334 208 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 208 Y C 0.446 176.045 175.900 -0.501 0.000 0.960 208 Y CA -0.689 57.054 58.100 -0.595 0.000 1.164 208 Y CB 1.592 39.220 38.460 -1.388 0.000 1.155 208 Y HN 0.578 nan 8.280 nan 0.000 0.478 209 A N 4.607 127.237 122.820 -0.318 0.000 2.306 209 A HA 0.697 5.016 4.320 -0.001 0.000 0.314 209 A C -0.586 176.726 177.584 -0.453 0.000 1.164 209 A CA -0.717 50.891 52.037 -0.715 0.000 0.822 209 A CB 0.546 19.150 19.000 -0.659 0.000 1.130 209 A HN 0.820 nan 8.150 nan 0.000 0.496 210 L N 1.734 122.673 121.223 -0.474 0.000 2.395 210 L HA 0.223 4.563 4.340 -0.001 0.000 0.269 210 L C 0.797 177.502 176.870 -0.275 0.000 1.133 210 L CA -0.318 54.377 54.840 -0.242 0.000 0.812 210 L CB 0.640 42.603 42.059 -0.159 0.000 1.125 210 L HN 0.803 nan 8.230 nan 0.000 0.452 211 E N 0.794 120.874 120.200 -0.200 0.000 2.425 211 E HA -0.063 4.287 4.350 -0.001 0.000 0.258 211 E C 0.688 177.177 176.600 -0.185 0.000 1.151 211 E CA -0.325 55.938 56.400 -0.228 0.000 0.958 211 E CB 0.603 30.218 29.700 -0.141 0.000 0.968 211 E HN 0.464 nan 8.360 nan 0.000 0.451 212 H N 1.058 120.089 119.070 -0.065 0.000 2.423 212 H HA -0.143 4.413 4.556 -0.001 0.000 0.297 212 H C 1.794 177.102 175.328 -0.034 0.000 1.075 212 H CA 1.150 57.170 56.048 -0.047 0.000 1.342 212 H CB -0.307 29.436 29.762 -0.031 0.000 1.395 212 H HN 0.697 nan 8.280 nan 0.000 0.530 213 S N 0.310 116.054 115.700 0.073 0.000 4.135 213 S HA -0.327 4.143 4.470 -0.001 0.000 0.538 213 S C 1.706 176.340 174.600 0.057 0.000 1.522 213 S CA 2.892 61.111 58.200 0.033 0.000 3.869 213 S CB -1.477 61.719 63.200 -0.006 0.000 1.628 213 S HN 0.391 nan 8.310 nan 0.000 0.492 214 V N -0.146 119.800 119.914 0.053 0.000 3.444 214 V HA 0.444 4.564 4.120 -0.001 0.000 0.308 214 V C 0.513 176.661 176.094 0.090 0.000 1.371 214 V CA -0.103 62.247 62.300 0.082 0.000 1.141 214 V CB -1.181 30.698 31.823 0.092 0.000 1.037 214 V HN 0.589 nan 8.190 nan 0.000 0.433 215 N N 0.899 119.641 118.700 0.069 0.000 2.413 215 N HA 0.471 5.210 4.740 -0.001 0.000 0.266 215 N C -0.610 174.941 175.510 0.069 0.000 1.238 215 N CA -0.537 52.551 53.050 0.064 0.000 0.972 215 N CB 1.706 40.227 38.487 0.056 0.000 1.210 215 N HN 0.275 nan 8.380 nan 0.000 0.547 216 L N 0.611 121.874 121.223 0.067 0.000 2.371 216 L HA 0.128 4.467 4.340 -0.001 0.000 0.272 216 L C 0.208 177.095 176.870 0.029 0.000 1.124 216 L CA 0.064 54.931 54.840 0.045 0.000 0.816 216 L CB 0.309 42.414 42.059 0.077 0.000 1.129 216 L HN 0.416 nan 8.230 nan 0.000 0.448 217 E N 3.912 124.072 120.200 -0.067 0.000 1.814 217 E HA 0.222 4.572 4.350 -0.001 0.000 0.264 217 E C 0.141 176.740 176.600 -0.001 0.000 1.179 217 E CA -0.228 56.100 56.400 -0.120 0.000 0.972 217 E CB 0.167 29.641 29.700 -0.377 0.000 1.077 217 E HN 0.835 nan 8.360 nan 0.000 0.417 218 G N 2.348 111.196 108.800 0.080 0.000 2.380 218 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.242 218 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.242 218 G C 0.779 175.710 174.900 0.052 0.000 1.298 218 G CA -0.314 44.835 45.100 0.081 0.000 0.878 218 G HN 0.574 nan 8.290 nan 0.000 0.542 219 I N 1.382 121.951 120.570 -0.002 0.000 2.617 219 I HA -0.107 4.063 4.170 -0.001 0.000 0.256 219 I C 2.693 178.823 176.117 0.021 0.000 1.167 219 I CA 0.968 62.228 61.300 -0.068 0.000 1.469 219 I CB 0.016 37.866 38.000 -0.251 0.000 1.098 219 I HN 0.498 nan 8.210 nan 0.000 0.436 220 T N 0.277 114.886 114.554 0.091 0.000 2.857 220 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 220 T C 1.981 176.713 174.700 0.053 0.000 1.048 220 T CA 0.925 63.057 62.100 0.054 0.000 1.139 220 T CB -0.232 68.630 68.868 -0.009 0.000 0.874 220 T HN 0.311 nan 8.240 nan 0.000 0.455 221 R N 1.273 121.870 120.500 0.163 0.000 2.083 221 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 221 R C 2.162 178.634 176.300 0.286 0.000 1.137 221 R CA 2.198 58.507 56.100 0.348 0.000 0.951 221 R CB -0.473 29.998 30.300 0.285 0.000 0.851 221 R HN 0.389 nan 8.270 nan 0.000 0.434 222 D N -0.398 120.099 120.400 0.161 0.000 2.117 222 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 222 D C 1.680 178.058 176.300 0.130 0.000 0.987 222 D CA 1.926 56.007 54.000 0.134 0.000 0.829 222 D CB 0.070 40.910 40.800 0.066 0.000 0.961 222 D HN 0.198 nan 8.370 nan 0.000 0.460 223 S N -0.773 114.940 115.700 0.022 0.000 2.368 223 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 223 S C 2.190 176.878 174.600 0.147 0.000 1.030 223 S CA 0.958 59.137 58.200 -0.035 0.000 0.999 223 S CB -0.332 62.778 63.200 -0.149 0.000 0.844 223 S HN 0.177 nan 8.310 nan 0.000 0.459 224 V N 2.094 122.048 119.914 0.067 0.000 2.407 224 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 224 V C 2.051 178.198 176.094 0.090 0.000 1.055 224 V CA 1.442 63.737 62.300 -0.009 0.000 1.049 224 V CB -0.696 30.989 31.823 -0.231 0.000 0.662 224 V HN 0.447 nan 8.190 nan 0.000 0.455 225 I N -0.341 120.354 120.570 0.208 0.000 2.252 225 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 225 I C 2.749 178.991 176.117 0.208 0.000 1.102 225 I CA 1.681 63.122 61.300 0.236 0.000 1.385 225 I CB -0.406 37.742 38.000 0.246 0.000 1.064 225 I HN 0.223 nan 8.210 nan 0.000 0.414 226 R N 1.428 122.079 120.500 0.251 0.000 2.081 226 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 226 R C 2.338 178.803 176.300 0.275 0.000 1.131 226 R CA 1.525 57.797 56.100 0.286 0.000 0.960 226 R CB -0.199 30.358 30.300 0.428 0.000 0.856 226 R HN 0.285 nan 8.270 nan 0.000 0.436 227 I N 0.820 121.542 120.570 0.254 0.000 2.179 227 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 227 I C 2.595 178.842 176.117 0.217 0.000 1.088 227 I CA 1.318 62.750 61.300 0.220 0.000 1.357 227 I CB -0.424 37.648 38.000 0.121 0.000 1.051 227 I HN 0.318 nan 8.210 nan 0.000 0.409 228 A N 0.913 123.839 122.820 0.177 0.000 1.883 228 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 228 A C 2.314 180.066 177.584 0.279 0.000 1.186 228 A CA 1.784 53.955 52.037 0.223 0.000 0.624 228 A CB -0.488 18.580 19.000 0.113 0.000 0.822 228 A HN 0.335 nan 8.150 nan 0.000 0.444 229 K N -0.542 119.978 120.400 0.201 0.000 2.097 229 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 229 K C 1.408 178.087 176.600 0.132 0.000 1.050 229 K CA 1.334 57.713 56.287 0.155 0.000 0.938 229 K CB -0.231 32.346 32.500 0.128 0.000 0.718 229 K HN 0.380 nan 8.250 nan 0.000 0.442 230 D N 0.976 121.473 120.400 0.162 0.000 2.219 230 D HA -0.102 4.537 4.640 -0.001 0.000 0.205 230 D C 1.621 177.979 176.300 0.097 0.000 0.970 230 D CA 0.935 55.014 54.000 0.131 0.000 0.851 230 D CB 0.035 40.956 40.800 0.201 0.000 0.943 230 D HN 0.164 nan 8.370 nan 0.000 0.488 231 L N -0.832 120.469 121.223 0.130 0.000 2.599 231 L HA 0.161 4.501 4.340 -0.001 0.000 0.230 231 L C 1.561 178.371 176.870 -0.100 0.000 1.141 231 L CA 0.504 55.379 54.840 0.058 0.000 0.877 231 L CB 0.040 42.202 42.059 0.172 0.000 1.009 231 L HN 0.138 nan 8.230 nan 0.000 0.447 232 G N -1.627 107.142 108.800 -0.052 0.000 2.179 232 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.220 232 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.220 232 G C -0.011 174.806 174.900 -0.138 0.000 0.990 232 G CA -0.572 44.457 45.100 -0.119 0.000 0.646 232 G HN 0.180 nan 8.290 nan 0.000 0.517 233 Y N 1.209 121.518 120.300 0.015 0.000 2.336 233 Y HA 0.481 5.031 4.550 -0.001 0.000 0.331 233 Y C 0.947 176.840 175.900 -0.011 0.000 1.211 233 Y CA -0.039 58.063 58.100 0.003 0.000 1.346 233 Y CB 0.701 39.168 38.460 0.011 0.000 1.271 233 Y HN 0.265 nan 8.280 nan 0.000 0.538 234 E N 1.923 122.208 120.200 0.142 0.000 2.259 234 E HA 0.469 4.818 4.350 -0.001 0.000 0.281 234 E C -1.652 174.932 176.600 -0.026 0.000 1.027 234 E CA -0.440 55.979 56.400 0.031 0.000 0.838 234 E CB 0.777 30.468 29.700 -0.014 0.000 1.066 234 E HN 0.427 nan 8.360 nan 0.000 0.401 235 V N 5.060 124.948 119.914 -0.043 0.000 2.487 235 V HA 0.288 4.407 4.120 -0.001 0.000 0.298 235 V C -0.417 175.588 176.094 -0.149 0.000 1.028 235 V CA -0.865 61.379 62.300 -0.093 0.000 0.860 235 V CB 1.608 33.440 31.823 0.015 0.000 0.991 235 V HN 0.697 nan 8.190 nan 0.000 0.427 236 Q N 2.798 122.430 119.800 -0.279 0.000 2.377 236 Q HA 0.654 4.994 4.340 -0.001 0.000 0.271 236 Q C -1.083 174.834 176.000 -0.139 0.000 1.077 236 Q CA -0.656 55.024 55.803 -0.204 0.000 0.820 236 Q CB 2.882 31.464 28.738 -0.260 0.000 1.347 236 Q HN 0.511 nan 8.270 nan 0.000 0.444 237 V N 2.376 122.242 119.914 -0.080 0.000 2.384 237 V HA 0.659 4.778 4.120 -0.001 0.000 0.287 237 V C 0.074 176.141 176.094 -0.045 0.000 1.020 237 V CA -0.596 61.642 62.300 -0.103 0.000 0.850 237 V CB 1.447 33.188 31.823 -0.138 0.000 0.987 237 V HN 0.613 nan 8.190 nan 0.000 0.436 238 V N 2.603 122.501 119.914 -0.026 0.000 3.182 238 V HA 0.722 4.841 4.120 -0.001 0.000 0.308 238 V C -0.613 175.468 176.094 -0.022 0.000 1.240 238 V CA -1.315 60.988 62.300 0.006 0.000 1.063 238 V CB 2.166 34.045 31.823 0.093 0.000 1.076 238 V HN 0.808 nan 8.190 nan 0.000 0.446 239 R N 0.963 121.433 120.500 -0.049 0.000 2.404 239 R HA 0.855 5.195 4.340 -0.001 0.000 0.291 239 R C -0.361 175.937 176.300 -0.002 0.000 1.025 239 R CA 0.359 56.400 56.100 -0.097 0.000 0.991 239 R CB 1.433 31.567 30.300 -0.276 0.000 1.053 239 R HN 1.415 nan 8.270 nan 0.000 0.479 240 A N 1.860 124.706 122.820 0.043 0.000 2.469 240 A HA 0.554 4.873 4.320 -0.001 0.000 0.299 240 A C -0.741 176.874 177.584 0.052 0.000 1.098 240 A CA -0.722 51.332 52.037 0.029 0.000 0.737 240 A CB 1.724 20.706 19.000 -0.030 0.000 1.312 240 A HN 0.820 nan 8.150 nan 0.000 0.414 241 T N -1.819 112.686 114.554 -0.080 0.000 2.952 241 T HA 0.454 4.804 4.350 -0.001 0.000 0.286 241 T C 1.210 175.712 174.700 -0.329 0.000 1.024 241 T CA -0.207 61.795 62.100 -0.163 0.000 1.029 241 T CB 1.250 70.009 68.868 -0.183 0.000 1.094 241 T HN 0.880 nan 8.240 nan 0.000 0.515 242 R N 1.008 121.277 120.500 -0.385 0.000 2.105 242 R HA -0.126 4.214 4.340 -0.001 0.000 0.239 242 R C 0.989 176.678 176.300 -1.017 0.000 1.135 242 R CA 2.003 57.729 56.100 -0.624 0.000 0.967 242 R CB -0.960 29.008 30.300 -0.553 0.000 0.861 242 R HN 0.758 nan 8.270 nan 0.000 0.442 243 D N 0.461 120.443 120.400 -0.696 0.000 2.347 243 D HA -0.121 4.519 4.640 -0.001 0.000 0.215 243 D C 1.561 177.671 176.300 -0.318 0.000 0.976 243 D CA 0.578 54.286 54.000 -0.487 0.000 0.884 243 D CB -0.204 40.524 40.800 -0.119 0.000 0.915 243 D HN 0.453 nan 8.370 nan 0.000 0.526 244 Q N -0.097 119.463 119.800 -0.400 0.000 2.187 244 Q HA 0.109 4.449 4.340 -0.001 0.000 0.199 244 Q C 2.308 177.957 176.000 -0.585 0.000 0.957 244 Q CA 0.451 55.991 55.803 -0.439 0.000 0.857 244 Q CB 0.173 28.601 28.738 -0.516 0.000 0.929 244 Q HN 0.334 nan 8.270 nan 0.000 0.453 245 L N -0.742 120.116 121.223 -0.608 0.000 2.072 245 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 245 L C 2.021 178.804 176.870 -0.145 0.000 1.079 245 L CA 1.162 55.724 54.840 -0.463 0.000 0.752 245 L CB -0.604 41.227 42.059 -0.380 0.000 0.906 245 L HN 0.326 nan 8.230 nan 0.000 0.436 246 Y N 0.629 120.837 120.300 -0.153 0.000 2.193 246 Y HA -0.284 4.266 4.550 -0.001 0.000 0.285 246 Y C 2.508 178.371 175.900 -0.061 0.000 1.166 246 Y CA 1.012 59.061 58.100 -0.085 0.000 1.181 246 Y CB -0.219 38.199 38.460 -0.070 0.000 0.976 246 Y HN 0.328 nan 8.280 nan 0.000 0.520 247 M N -0.597 119.049 119.600 0.077 0.000 2.453 247 M HA 0.486 4.966 4.480 -0.001 0.000 0.239 247 M C 0.490 176.816 176.300 0.044 0.000 1.151 247 M CA -0.183 55.147 55.300 0.050 0.000 0.989 247 M CB 0.107 32.725 32.600 0.030 0.000 1.548 247 M HN -0.049 nan 8.290 nan 0.000 0.479 248 A N 1.223 124.064 122.820 0.035 0.000 2.366 248 A HA 0.208 4.527 4.320 -0.001 0.000 0.249 248 A C 0.478 178.148 177.584 0.144 0.000 1.084 248 A CA -0.304 51.808 52.037 0.125 0.000 0.794 248 A CB 0.336 19.440 19.000 0.174 0.000 1.034 248 A HN 0.455 nan 8.150 nan 0.000 0.491 249 D N 0.140 120.647 120.400 0.178 0.000 2.183 249 D HA 0.023 4.663 4.640 -0.001 0.000 0.203 249 D C 0.271 176.661 176.300 0.150 0.000 0.969 249 D CA 1.383 55.470 54.000 0.145 0.000 0.842 249 D CB 0.300 41.187 40.800 0.145 0.000 0.957 249 D HN 0.721 nan 8.370 nan 0.000 0.484 250 E N -0.786 119.533 120.200 0.197 0.000 2.412 250 E HA 0.519 4.869 4.350 -0.001 0.000 0.279 250 E C -1.347 175.413 176.600 0.267 0.000 0.984 250 E CA -0.675 55.852 56.400 0.210 0.000 0.788 250 E CB 3.328 33.157 29.700 0.217 0.000 1.277 250 E HN -0.290 nan 8.360 nan 0.000 0.455 251 V N 2.041 122.107 119.914 0.254 0.000 2.888 251 V HA 0.637 4.757 4.120 -0.001 0.000 0.309 251 V C -1.285 174.983 176.094 0.290 0.000 1.114 251 V CA -0.837 61.596 62.300 0.221 0.000 0.940 251 V CB 1.405 33.309 31.823 0.134 0.000 1.021 251 V HN 0.664 nan 8.190 nan 0.000 0.426 252 F N 1.720 121.749 119.950 0.132 0.000 2.668 252 F HA 0.881 5.407 4.527 -0.000 0.000 0.309 252 F C -1.046 174.825 175.800 0.118 0.000 1.117 252 F CA -1.263 56.778 58.000 0.068 0.000 0.951 252 F CB 1.819 40.803 39.000 -0.026 0.000 1.323 252 F HN 0.343 nan 8.300 nan 0.000 0.451 253 M N 1.835 121.610 119.600 0.290 0.000 2.578 253 M HA 0.672 5.152 4.480 -0.001 0.000 0.321 253 M C -0.806 175.630 176.300 0.227 0.000 1.182 253 M CA -0.736 54.690 55.300 0.211 0.000 0.965 253 M CB 2.688 35.373 32.600 0.141 0.000 1.694 253 M HN 0.843 nan 8.290 nan 0.000 0.461 254 T N -1.056 113.619 114.554 0.203 0.000 2.900 254 T HA 0.948 5.298 4.350 -0.001 0.000 0.295 254 T C -0.421 174.345 174.700 0.110 0.000 1.044 254 T CA -0.767 61.400 62.100 0.112 0.000 0.995 254 T CB 2.153 71.097 68.868 0.128 0.000 1.072 254 T HN 1.018 nan 8.240 nan 0.000 0.473 255 G N 0.304 109.144 108.800 0.066 0.000 2.519 255 G HA2 0.446 4.406 3.960 -0.001 0.000 0.292 255 G HA3 0.446 4.406 3.960 -0.001 0.000 0.292 255 G C 0.262 175.251 174.900 0.148 0.000 1.507 255 G CA -0.230 44.947 45.100 0.127 0.000 0.806 255 G HN 0.615 nan 8.290 nan 0.000 0.523 256 T N 0.895 115.579 114.554 0.218 0.000 2.720 256 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 256 T C 2.639 177.506 174.700 0.278 0.000 1.037 256 T CA 2.745 65.005 62.100 0.266 0.000 1.144 256 T CB -0.184 68.837 68.868 0.253 0.000 0.864 256 T HN 0.910 nan 8.240 nan 0.000 0.444 257 A N 0.797 123.773 122.820 0.261 0.000 1.935 257 A HA 0.514 4.834 4.320 -0.001 0.000 0.214 257 A C 2.430 180.169 177.584 0.258 0.000 1.178 257 A CA 1.117 53.316 52.037 0.269 0.000 0.640 257 A CB -0.628 18.467 19.000 0.159 0.000 0.825 257 A HN 0.461 nan 8.150 nan 0.000 0.447 258 A N -1.035 121.898 122.820 0.189 0.000 2.169 258 A HA 0.260 4.580 4.320 -0.001 0.000 0.212 258 A C 0.898 178.543 177.584 0.103 0.000 1.153 258 A CA 1.121 53.245 52.037 0.145 0.000 0.756 258 A CB -0.322 18.750 19.000 0.120 0.000 0.813 258 A HN 0.592 nan 8.150 nan 0.000 0.471 259 E N -2.209 118.047 120.200 0.094 0.000 3.289 259 E HA -0.253 4.097 4.350 -0.001 0.000 0.386 259 E C -0.478 175.998 176.600 -0.207 0.000 1.526 259 E CA 1.595 57.977 56.400 -0.030 0.000 1.519 259 E CB -1.105 28.680 29.700 0.142 0.000 1.657 259 E HN 0.270 nan 8.360 nan 0.000 0.479 260 V N 1.288 121.088 119.914 -0.190 0.000 2.350 260 V HA 0.347 4.467 4.120 -0.001 0.000 0.285 260 V C -0.455 175.600 176.094 -0.066 0.000 1.014 260 V CA -0.244 61.945 62.300 -0.186 0.000 0.831 260 V CB 1.629 33.252 31.823 -0.332 0.000 1.000 260 V HN 0.429 nan 8.190 nan 0.000 0.433 261 T N 7.904 122.476 114.554 0.029 0.000 2.788 261 T HA 0.412 4.761 4.350 -0.001 0.000 0.296 261 T C -2.663 172.099 174.700 0.103 0.000 1.009 261 T CA -1.295 60.838 62.100 0.056 0.000 0.949 261 T CB 1.759 70.672 68.868 0.075 0.000 0.946 261 T HN 0.336 nan 8.240 nan 0.000 0.453 262 P HA 0.238 nan 4.420 nan 0.000 0.271 262 P C -0.880 176.482 177.300 0.103 0.000 1.216 262 P CA -0.407 62.753 63.100 0.099 0.000 0.776 262 P CB 0.603 32.324 31.700 0.035 0.000 0.881 263 V N 2.750 122.741 119.914 0.128 0.000 2.357 263 V HA 0.145 4.264 4.120 -0.001 0.000 0.284 263 V C 1.117 177.254 176.094 0.073 0.000 1.018 263 V CA 0.131 62.483 62.300 0.086 0.000 0.841 263 V CB 1.144 33.020 31.823 0.088 0.000 0.991 263 V HN 0.662 nan 8.190 nan 0.000 0.437 264 S N 3.597 119.323 115.700 0.044 0.000 2.517 264 S HA 0.380 4.850 4.470 -0.001 0.000 0.214 264 S C 0.247 174.862 174.600 0.024 0.000 0.991 264 S CA -0.082 58.142 58.200 0.039 0.000 0.906 264 S CB 0.279 63.499 63.200 0.033 0.000 0.789 264 S HN 0.650 nan 8.310 nan 0.000 0.513 265 M N 0.871 120.470 119.600 -0.002 0.000 2.414 265 M HA 0.545 5.024 4.480 -0.001 0.000 0.287 265 M C -2.546 173.711 176.300 -0.072 0.000 1.181 265 M CA -0.628 54.651 55.300 -0.035 0.000 0.933 265 M CB 1.861 34.424 32.600 -0.062 0.000 1.732 265 M HN 0.126 nan 8.290 nan 0.000 0.486 266 I N 3.999 124.536 120.570 -0.055 0.000 2.534 266 I HA 0.322 4.492 4.170 -0.001 0.000 0.288 266 I C -0.770 175.297 176.117 -0.084 0.000 1.077 266 I CA -0.528 60.753 61.300 -0.032 0.000 1.051 266 I CB 2.051 40.135 38.000 0.139 0.000 1.234 266 I HN 0.787 nan 8.210 nan 0.000 0.425 267 D N 5.324 125.606 120.400 -0.197 0.000 2.708 267 D HA -0.239 4.400 4.640 -0.001 0.000 0.236 267 D C -0.096 176.137 176.300 -0.112 0.000 1.146 267 D CA 1.198 55.088 54.000 -0.183 0.000 0.662 267 D CB -0.867 39.943 40.800 0.018 0.000 1.059 267 D HN 0.814 nan 8.370 nan 0.000 0.428 268 W N -2.011 119.261 121.300 -0.047 0.000 3.520 268 W HA -0.319 4.341 4.660 -0.001 0.000 0.305 268 W C 0.723 177.185 176.519 -0.095 0.000 1.150 268 W CA 0.344 57.655 57.345 -0.058 0.000 0.656 268 W CB -2.062 27.366 29.460 -0.053 0.000 2.198 268 W HN 0.146 nan 8.180 nan 0.000 1.417 269 R N 1.508 121.988 120.500 -0.033 0.000 2.310 269 R HA 0.308 4.647 4.340 -0.001 0.000 0.324 269 R C -1.980 174.293 176.300 -0.046 0.000 0.955 269 R CA -1.878 54.161 56.100 -0.101 0.000 0.830 269 R CB 0.877 30.961 30.300 -0.360 0.000 1.154 269 R HN -0.255 nan 8.270 nan 0.000 0.458 270 P HA 0.019 nan 4.420 nan 0.000 0.268 270 P C -0.415 176.902 177.300 0.029 0.000 1.205 270 P CA 0.008 63.119 63.100 0.019 0.000 0.771 270 P CB 0.863 32.580 31.700 0.029 0.000 0.858 271 I N 2.496 123.093 120.570 0.045 0.000 2.304 271 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 271 I C 1.692 177.849 176.117 0.068 0.000 1.018 271 I CA 0.510 61.850 61.300 0.067 0.000 1.260 271 I CB -0.278 37.771 38.000 0.081 0.000 1.390 271 I HN 0.762 nan 8.210 nan 0.000 0.475 272 G N 7.837 116.679 108.800 0.070 0.000 2.622 272 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.307 272 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.307 272 G C 0.983 175.916 174.900 0.054 0.000 1.226 272 G CA 0.701 45.842 45.100 0.068 0.000 0.997 272 G HN 0.780 nan 8.290 nan 0.000 0.551 273 K N 1.940 122.372 120.400 0.053 0.000 2.515 273 K HA 0.325 4.645 4.320 -0.001 0.000 0.196 273 K C 1.798 178.422 176.600 0.040 0.000 1.038 273 K CA 1.440 57.753 56.287 0.044 0.000 0.967 273 K CB -0.201 32.325 32.500 0.042 0.000 0.780 273 K HN 2.420 nan 8.250 nan 0.000 0.483 274 G N 1.001 109.827 108.800 0.043 0.000 2.176 274 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.253 274 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.253 274 G C 0.203 175.126 174.900 0.038 0.000 0.979 274 G CA 0.583 45.707 45.100 0.039 0.000 0.641 274 G HN 0.714 nan 8.290 nan 0.000 0.530 275 T N -2.913 111.664 114.554 0.039 0.000 2.778 275 T HA 0.863 5.213 4.350 -0.001 0.000 0.293 275 T C 0.331 175.054 174.700 0.039 0.000 1.144 275 T CA 0.378 62.498 62.100 0.035 0.000 1.010 275 T CB 1.513 70.399 68.868 0.029 0.000 1.325 275 T HN 1.841 nan 8.240 nan 0.000 0.515 276 A N 0.150 122.989 122.820 0.032 0.000 2.540 276 A HA 0.578 4.898 4.320 -0.001 0.000 0.239 276 A C 0.906 178.507 177.584 0.028 0.000 1.061 276 A CA 0.222 52.276 52.037 0.030 0.000 0.758 276 A CB -0.811 18.197 19.000 0.013 0.000 0.991 276 A HN 1.333 nan 8.150 nan 0.000 0.502 277 G N 1.175 109.994 108.800 0.033 0.000 2.502 277 G HA2 0.537 4.496 3.960 -0.001 0.000 0.305 277 G HA3 0.537 4.496 3.960 -0.001 0.000 0.305 277 G C -1.232 173.671 174.900 0.006 0.000 1.190 277 G CA -0.912 44.208 45.100 0.033 0.000 0.933 277 G HN 0.487 nan 8.290 nan 0.000 0.503 278 P HA -0.093 nan 4.420 nan 0.000 0.218 278 P C 1.885 179.176 177.300 -0.015 0.000 1.149 278 P CA 0.695 63.802 63.100 0.012 0.000 0.817 278 P CB 0.209 31.934 31.700 0.041 0.000 0.785 279 V N 1.160 121.053 119.914 -0.034 0.000 2.270 279 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 279 V C 2.941 178.853 176.094 -0.303 0.000 1.043 279 V CA 2.265 64.478 62.300 -0.146 0.000 1.014 279 V CB -1.746 29.971 31.823 -0.177 0.000 0.645 279 V HN 0.096 nan 8.190 nan 0.000 0.447 280 A N -0.259 122.370 122.820 -0.319 0.000 1.902 280 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 280 A C 2.221 179.580 177.584 -0.375 0.000 1.181 280 A CA 1.742 53.434 52.037 -0.575 0.000 0.623 280 A CB -0.558 18.227 19.000 -0.359 0.000 0.818 280 A HN 0.504 nan 8.150 nan 0.000 0.443 281 L N -1.272 119.836 121.223 -0.191 0.000 2.093 281 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 281 L C 2.801 179.609 176.870 -0.103 0.000 1.085 281 L CA 1.624 56.394 54.840 -0.117 0.000 0.755 281 L CB -0.431 41.595 42.059 -0.055 0.000 0.904 281 L HN 0.463 nan 8.230 nan 0.000 0.435 282 R N 0.576 121.019 120.500 -0.095 0.000 2.075 282 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 282 R C 2.336 178.595 176.300 -0.068 0.000 1.126 282 R CA 1.167 57.243 56.100 -0.039 0.000 0.963 282 R CB -0.129 30.193 30.300 0.036 0.000 0.858 282 R HN 0.293 nan 8.270 nan 0.000 0.435 283 L N 0.273 121.383 121.223 -0.187 0.000 2.046 283 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 283 L C 2.896 179.671 176.870 -0.158 0.000 1.077 283 L CA 1.447 56.158 54.840 -0.215 0.000 0.747 283 L CB -0.526 41.252 42.059 -0.467 0.000 0.896 283 L HN 0.277 nan 8.230 nan 0.000 0.432 284 R N 0.484 120.864 120.500 -0.200 0.000 2.073 284 R HA -0.243 4.097 4.340 -0.001 0.000 0.234 284 R C 2.251 178.546 176.300 -0.008 0.000 1.134 284 R CA 1.921 57.958 56.100 -0.106 0.000 0.952 284 R CB -0.085 30.143 30.300 -0.120 0.000 0.850 284 R HN 0.219 nan 8.270 nan 0.000 0.433 285 E N 0.158 120.344 120.200 -0.023 0.000 2.051 285 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 285 E C 1.846 178.453 176.600 0.011 0.000 0.991 285 E CA 1.860 58.259 56.400 -0.002 0.000 0.799 285 E CB -0.241 29.459 29.700 -0.000 0.000 0.748 285 E HN 0.212 nan 8.360 nan 0.000 0.449 286 V N 0.390 120.323 119.914 0.031 0.000 2.427 286 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 286 V C 2.169 178.285 176.094 0.038 0.000 1.051 286 V CA 1.997 64.335 62.300 0.063 0.000 1.048 286 V CB -0.792 31.095 31.823 0.108 0.000 0.666 286 V HN 0.408 nan 8.190 nan 0.000 0.456 287 Y N 0.489 120.725 120.300 -0.108 0.000 2.181 287 Y HA -0.210 4.339 4.550 -0.000 0.000 0.288 287 Y C 2.226 177.980 175.900 -0.244 0.000 1.146 287 Y CA 1.680 59.671 58.100 -0.183 0.000 1.164 287 Y CB -0.121 38.211 38.460 -0.214 0.000 0.982 287 Y HN 0.138 nan 8.280 nan 0.000 0.515 288 L N 0.020 121.142 121.223 -0.169 0.000 2.141 288 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 288 L C 2.205 178.907 176.870 -0.280 0.000 1.094 288 L CA 1.538 56.202 54.840 -0.292 0.000 0.763 288 L CB -0.490 41.511 42.059 -0.095 0.000 0.908 288 L HN 0.327 nan 8.230 nan 0.000 0.437 289 E N 0.214 120.329 120.200 -0.142 0.000 2.152 289 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 289 E C 2.315 178.874 176.600 -0.068 0.000 0.983 289 E CA 0.988 57.346 56.400 -0.070 0.000 0.818 289 E CB -0.094 29.609 29.700 0.006 0.000 0.758 289 E HN 0.490 nan 8.360 nan 0.000 0.467 290 A N 1.466 124.228 122.820 -0.096 0.000 1.855 290 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 290 A C 2.566 180.075 177.584 -0.124 0.000 1.191 290 A CA 1.618 53.660 52.037 0.009 0.000 0.613 290 A CB -0.927 18.080 19.000 0.012 0.000 0.829 290 A HN 0.231 nan 8.150 nan 0.000 0.442 291 V N -1.657 117.922 119.914 -0.559 0.000 2.759 291 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 291 V C 1.922 177.766 176.094 -0.417 0.000 1.080 291 V CA 2.224 64.103 62.300 -0.702 0.000 1.101 291 V CB -1.758 29.110 31.823 -1.591 0.000 0.698 291 V HN 0.669 nan 8.190 nan 0.000 0.477 292 T N -2.703 111.665 114.554 -0.310 0.000 3.188 292 T HA 0.462 4.812 4.350 -0.001 0.000 0.250 292 T C 1.496 176.207 174.700 0.018 0.000 1.077 292 T CA 0.470 62.508 62.100 -0.103 0.000 0.967 292 T CB -0.137 68.684 68.868 -0.078 0.000 1.006 292 T HN 1.592 nan 8.240 nan 0.000 0.552 293 G N 2.158 110.983 108.800 0.042 0.000 2.198 293 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 293 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 293 G C 0.766 175.734 174.900 0.112 0.000 1.025 293 G CA 0.245 45.432 45.100 0.145 0.000 0.769 293 G HN 0.582 nan 8.290 nan 0.000 0.507 294 R N -0.876 119.663 120.500 0.066 0.000 2.334 294 R HA 0.141 4.481 4.340 -0.001 0.000 0.216 294 R C 0.558 176.888 176.300 0.049 0.000 0.905 294 R CA -0.036 56.093 56.100 0.049 0.000 1.064 294 R CB 0.304 30.620 30.300 0.027 0.000 1.046 294 R HN 0.140 nan 8.270 nan 0.000 0.508 295 R N 0.655 121.201 120.500 0.077 0.000 2.310 295 R HA 0.218 4.558 4.340 -0.001 0.000 0.316 295 R C -2.299 173.998 176.300 -0.004 0.000 1.004 295 R CA -2.185 53.947 56.100 0.053 0.000 0.900 295 R CB 1.258 31.670 30.300 0.186 0.000 1.152 295 R HN -0.112 nan 8.270 nan 0.000 0.513 296 P HA -0.226 nan 4.420 nan 0.000 0.216 296 P C 1.170 178.377 177.300 -0.156 0.000 1.150 296 P CA 1.207 64.265 63.100 -0.069 0.000 0.843 296 P CB 0.351 32.008 31.700 -0.071 0.000 0.787 297 E N -0.843 119.173 120.200 -0.308 0.000 2.338 297 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 297 E C 0.726 176.940 176.600 -0.644 0.000 1.007 297 E CA 1.329 57.424 56.400 -0.509 0.000 0.849 297 E CB -0.915 28.363 29.700 -0.704 0.000 0.774 297 E HN 0.444 nan 8.360 nan 0.000 0.506 298 Y N 0.463 120.645 120.300 -0.197 0.000 2.584 298 Y HA 0.226 4.775 4.550 -0.001 0.000 0.254 298 Y C 1.763 177.589 175.900 -0.122 0.000 1.177 298 Y CA -0.560 57.342 58.100 -0.329 0.000 1.216 298 Y CB 0.685 39.029 38.460 -0.195 0.000 1.172 298 Y HN -0.097 nan 8.280 nan 0.000 0.529 299 E N 0.499 120.727 120.200 0.047 0.000 2.209 299 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 299 E C 2.262 178.929 176.600 0.112 0.000 0.993 299 E CA 1.101 57.576 56.400 0.124 0.000 0.819 299 E CB -0.264 29.500 29.700 0.106 0.000 0.745 299 E HN 0.657 nan 8.360 nan 0.000 0.477 300 G N 0.135 108.941 108.800 0.010 0.000 2.479 300 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 300 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 300 G C 0.950 175.923 174.900 0.121 0.000 1.115 300 G CA 0.247 45.358 45.100 0.019 0.000 0.757 300 G HN 0.240 nan 8.290 nan 0.000 0.560 301 W N -0.180 121.126 121.300 0.009 0.000 2.800 301 W HA 0.399 5.059 4.660 -0.001 0.000 0.249 301 W C 0.081 176.495 176.519 -0.175 0.000 1.294 301 W CA -0.467 56.788 57.345 -0.150 0.000 1.402 301 W CB -0.395 28.944 29.460 -0.201 0.000 1.126 301 W HN -0.031 nan 8.180 nan 0.000 0.652 302 L N 0.016 121.327 121.223 0.146 0.000 2.322 302 L HA 0.355 4.694 4.340 -0.001 0.000 0.279 302 L C 0.436 177.257 176.870 -0.082 0.000 1.036 302 L CA 0.108 54.935 54.840 -0.022 0.000 0.807 302 L CB 1.521 43.473 42.059 -0.179 0.000 1.226 302 L HN -0.428 nan 8.230 nan 0.000 0.433 303 T N 2.158 116.624 114.554 -0.146 0.000 2.912 303 T HA 0.399 4.748 4.350 -0.001 0.000 0.326 303 T C -0.737 173.895 174.700 -0.112 0.000 1.080 303 T CA -0.327 61.737 62.100 -0.061 0.000 1.000 303 T CB -0.120 68.732 68.868 -0.027 0.000 1.008 303 T HN 0.104 nan 8.240 nan 0.000 0.473 304 Y N 2.222 122.549 120.300 0.045 0.000 2.402 304 Y HA 0.166 4.715 4.550 -0.001 0.000 0.333 304 Y C 1.795 177.710 175.900 0.025 0.000 1.076 304 Y CA -0.646 57.479 58.100 0.040 0.000 1.299 304 Y CB 0.562 39.044 38.460 0.036 0.000 1.197 304 Y HN 0.509 nan 8.280 nan 0.000 0.517 305 V N -0.277 119.717 119.914 0.133 0.000 2.667 305 V HA -0.072 4.048 4.120 -0.001 0.000 0.252 305 V C 0.531 176.672 176.094 0.077 0.000 1.065 305 V CA 1.001 63.347 62.300 0.077 0.000 1.083 305 V CB -0.380 31.469 31.823 0.044 0.000 0.692 305 V HN 0.649 nan 8.190 nan 0.000 0.468 306 N N 0.000 118.763 118.700 0.105 0.000 1.763 306 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 306 N CA 0.000 53.090 53.050 0.066 0.000 0.885 306 N CB 0.000 38.520 38.487 0.054 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667