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_C DATA FIRST_RESID 2 DATA SEQUENCE QIKAGLIWMN GAFVPQEEAK TSVLSHALHY GTSVFEGIRA YETAKGPAIF DATA SEQUENCE RLKEHVKRFY NSAKVLRMEI PFAPEELEEA IKEVVRRNGY RSCYIRPLAW DATA SEQUENCE MGAKALGVNP LPNNPAEVMV AAWEWXXXXX 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 0.000 175.903 176.000 -0.161 0.000 1.003 2 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 2 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 3 I N 2.406 122.858 120.570 -0.197 0.000 2.365 3 I HA 0.287 4.459 4.170 0.004 0.000 0.291 3 I C -0.218 175.823 176.117 -0.126 0.000 1.004 3 I CA -0.389 60.746 61.300 -0.275 0.000 1.311 3 I CB 1.199 38.933 38.000 -0.443 0.000 1.401 3 I HN 0.360 nan 8.210 nan 0.000 0.491 4 K N 5.788 126.147 120.400 -0.068 0.000 2.222 4 K HA 0.353 4.675 4.320 0.004 0.000 0.243 4 K C 0.725 177.455 176.600 0.216 0.000 1.160 4 K CA -0.190 56.138 56.287 0.067 0.000 1.090 4 K CB 0.799 33.347 32.500 0.080 0.000 1.694 4 K HN 0.767 nan 8.250 nan 0.000 0.361 5 A N 1.841 124.796 122.820 0.224 0.000 1.943 5 A HA 0.250 4.572 4.320 0.004 0.000 0.213 5 A C 1.299 179.091 177.584 0.347 0.000 1.181 5 A CA 1.155 53.422 52.037 0.382 0.000 0.653 5 A CB -0.382 18.823 19.000 0.341 0.000 0.833 5 A HN 0.771 nan 8.150 nan 0.000 0.451 6 G N -0.766 108.163 108.800 0.214 0.000 2.509 6 G HA2 -0.222 3.740 3.960 0.004 0.000 0.256 6 G HA3 -0.222 3.740 3.960 0.004 0.000 0.256 6 G C -0.032 174.961 174.900 0.156 0.000 1.152 6 G CA -0.094 45.095 45.100 0.148 0.000 0.951 6 G HN 0.739 nan 8.290 nan 0.000 0.559 7 L N 1.101 122.411 121.223 0.144 0.000 2.410 7 L HA 0.471 4.814 4.340 0.004 0.000 0.273 7 L C 0.474 177.566 176.870 0.369 0.000 1.144 7 L CA 0.070 55.049 54.840 0.232 0.000 0.863 7 L CB 0.350 42.517 42.059 0.180 0.000 1.140 7 L HN 0.365 nan 8.230 nan 0.000 0.463 8 I N 2.175 122.938 120.570 0.323 0.000 2.433 8 I HA 0.174 4.346 4.170 0.004 0.000 0.292 8 I C -0.627 175.528 176.117 0.063 0.000 1.001 8 I CA -0.558 60.886 61.300 0.240 0.000 1.119 8 I CB 1.918 40.018 38.000 0.166 0.000 1.289 8 I HN 0.605 nan 8.210 nan 0.000 0.438 9 W N 8.517 129.563 121.300 -0.424 0.000 2.419 9 W HA 0.311 4.973 4.660 0.004 0.000 0.312 9 W C -0.773 175.540 176.519 -0.343 0.000 1.323 9 W CA -0.313 56.532 57.345 -0.833 0.000 1.293 9 W CB 0.601 29.441 29.460 -1.034 0.000 1.324 9 W HN 0.256 nan 8.180 nan 0.000 0.512 10 M N 7.506 126.721 119.600 -0.641 0.000 2.043 10 M HA 0.100 4.582 4.480 0.004 0.000 0.322 10 M C 0.120 175.948 176.300 -0.787 0.000 0.962 10 M CA -0.334 54.682 55.300 -0.472 0.000 0.927 10 M CB 0.897 33.390 32.600 -0.178 0.000 1.466 10 M HN 0.524 nan 8.290 nan 0.000 0.412 11 N N 2.805 120.951 118.700 -0.924 0.000 2.699 11 N HA -0.214 4.528 4.740 0.004 0.000 0.256 11 N C 0.860 175.983 175.510 -0.646 0.000 0.993 11 N CA 1.353 54.015 53.050 -0.648 0.000 0.759 11 N CB -0.662 37.743 38.487 -0.137 0.000 0.906 11 N HN 1.186 nan 8.380 nan 0.000 0.541 12 G N -2.380 105.444 108.800 -1.626 0.000 2.218 12 G HA2 0.043 4.006 3.960 0.004 0.000 0.216 12 G HA3 0.043 4.006 3.960 0.004 0.000 0.216 12 G C -0.055 174.591 174.900 -0.423 0.000 0.994 12 G CA 0.321 45.114 45.100 -0.512 0.000 0.637 12 G HN 1.250 nan 8.290 nan 0.000 0.505 13 A N -0.654 121.710 122.820 -0.760 0.000 2.574 13 A HA 0.779 5.101 4.320 0.004 0.000 0.297 13 A C -0.775 176.614 177.584 -0.326 0.000 1.062 13 A CA -0.697 51.167 52.037 -0.288 0.000 0.686 13 A CB 0.927 19.869 19.000 -0.096 0.000 1.285 13 A HN 0.732 nan 8.150 nan 0.000 0.403 14 F N 0.965 120.907 119.950 -0.013 0.000 2.429 14 F HA 0.499 5.028 4.527 0.004 0.000 0.348 14 F C 0.827 176.635 175.800 0.012 0.000 1.109 14 F CA 0.429 58.456 58.000 0.045 0.000 1.232 14 F CB 1.709 40.772 39.000 0.105 0.000 1.157 14 F HN 0.581 nan 8.300 nan 0.000 0.564 15 V N 0.599 120.621 119.914 0.181 0.000 3.114 15 V HA 0.661 4.783 4.120 0.004 0.000 0.308 15 V C -3.003 173.164 176.094 0.121 0.000 1.168 15 V CA -3.064 59.303 62.300 0.111 0.000 1.015 15 V CB 1.873 33.724 31.823 0.046 0.000 1.050 15 V HN 0.410 nan 8.190 nan 0.000 0.433 16 P HA 0.139 nan 4.420 nan 0.000 0.268 16 P C 0.609 177.955 177.300 0.075 0.000 1.208 16 P CA 0.215 63.361 63.100 0.078 0.000 0.777 16 P CB 0.520 32.251 31.700 0.052 0.000 0.875 17 Q N 2.269 122.116 119.800 0.079 0.000 2.112 17 Q HA -0.279 4.063 4.340 0.004 0.000 0.206 17 Q C 1.690 177.715 176.000 0.042 0.000 0.987 17 Q CA 2.127 57.973 55.803 0.071 0.000 0.858 17 Q CB -0.123 28.658 28.738 0.072 0.000 0.905 17 Q HN 0.581 nan 8.270 nan 0.000 0.420 18 E N -0.392 119.827 120.200 0.033 0.000 2.267 18 E HA -0.216 4.136 4.350 0.004 0.000 0.197 18 E C 1.107 177.718 176.600 0.019 0.000 0.998 18 E CA 1.418 57.830 56.400 0.019 0.000 0.830 18 E CB -0.085 29.624 29.700 0.015 0.000 0.751 18 E HN 0.510 nan 8.360 nan 0.000 0.491 19 E N 0.554 120.771 120.200 0.029 0.000 2.474 19 E HA 0.152 4.504 4.350 0.004 0.000 0.194 19 E C 0.267 176.886 176.600 0.033 0.000 1.041 19 E CA 0.204 56.621 56.400 0.029 0.000 0.874 19 E CB 0.570 30.288 29.700 0.031 0.000 0.914 19 E HN 0.298 nan 8.360 nan 0.000 0.498 20 A N 2.310 125.152 122.820 0.036 0.000 2.990 20 A HA 0.151 4.473 4.320 0.004 0.000 0.282 20 A C -0.141 177.455 177.584 0.020 0.000 1.688 20 A CA 0.129 52.191 52.037 0.041 0.000 1.391 20 A CB -0.307 18.724 19.000 0.052 0.000 1.112 20 A HN -0.033 nan 8.150 nan 0.000 0.588 21 K N -0.092 120.328 120.400 0.033 0.000 2.400 21 K HA 0.734 5.057 4.320 0.004 0.000 0.246 21 K C -0.666 175.975 176.600 0.068 0.000 0.995 21 K CA -0.616 55.680 56.287 0.015 0.000 0.840 21 K CB 2.302 34.808 32.500 0.010 0.000 1.293 21 K HN 0.364 nan 8.250 nan 0.000 0.445 22 T N -0.613 113.971 114.554 0.050 0.000 2.896 22 T HA 0.224 4.576 4.350 0.004 0.000 0.297 22 T C -0.892 173.867 174.700 0.099 0.000 1.108 22 T CA -0.495 61.693 62.100 0.146 0.000 1.004 22 T CB 1.599 70.609 68.868 0.238 0.000 1.159 22 T HN 0.520 nan 8.240 nan 0.000 0.499 23 S N 1.179 116.959 115.700 0.134 0.000 2.558 23 S HA 0.056 4.529 4.470 0.004 0.000 0.288 23 S C 1.728 176.385 174.600 0.096 0.000 1.318 23 S CA 0.064 58.324 58.200 0.100 0.000 1.056 23 S CB 0.232 63.495 63.200 0.105 0.000 0.853 23 S HN 0.910 nan 8.310 nan 0.000 0.505 24 V N 4.286 124.243 119.914 0.071 0.000 3.444 24 V HA 0.138 4.260 4.120 0.004 0.000 0.271 24 V C 1.222 177.429 176.094 0.188 0.000 1.188 24 V CA 1.133 63.476 62.300 0.072 0.000 1.168 24 V CB -0.945 30.896 31.823 0.030 0.000 0.810 24 V HN 0.799 nan 8.190 nan 0.000 0.500 25 L N 0.441 121.757 121.223 0.156 0.000 2.628 25 L HA 0.296 4.638 4.340 0.004 0.000 0.229 25 L C 0.980 177.893 176.870 0.071 0.000 1.137 25 L CA -0.109 54.797 54.840 0.109 0.000 0.909 25 L CB -0.021 42.059 42.059 0.036 0.000 1.137 25 L HN 0.207 nan 8.230 nan 0.000 0.470 26 S N -0.398 115.410 115.700 0.180 0.000 2.537 26 S HA -0.039 4.434 4.470 0.004 0.000 0.286 26 S C 1.316 176.067 174.600 0.252 0.000 1.299 26 S CA -0.240 58.108 58.200 0.246 0.000 1.067 26 S CB 0.476 63.880 63.200 0.341 0.000 0.864 26 S HN 0.297 nan 8.310 nan 0.000 0.494 27 H N 3.437 122.594 119.070 0.146 0.000 2.321 27 H HA -0.223 4.335 4.556 0.004 0.000 0.295 27 H C 2.121 177.570 175.328 0.202 0.000 1.102 27 H CA 2.097 58.240 56.048 0.159 0.000 1.266 27 H CB -0.209 29.678 29.762 0.209 0.000 1.363 27 H HN 0.746 nan 8.280 nan 0.000 0.492 28 A N 0.576 123.643 122.820 0.411 0.000 2.019 28 A HA -0.118 4.204 4.320 0.004 0.000 0.219 28 A C 2.477 180.153 177.584 0.154 0.000 1.164 28 A CA 1.162 53.391 52.037 0.321 0.000 0.644 28 A CB -0.598 18.635 19.000 0.388 0.000 0.805 28 A HN 0.391 nan 8.150 nan 0.000 0.449 29 L N -1.288 120.004 121.223 0.115 0.000 2.313 29 L HA -0.018 4.324 4.340 0.004 0.000 0.214 29 L C 2.021 178.793 176.870 -0.164 0.000 1.119 29 L CA 1.539 56.365 54.840 -0.023 0.000 0.809 29 L CB -0.399 41.641 42.059 -0.032 0.000 0.933 29 L HN 0.538 nan 8.230 nan 0.000 0.449 30 H N -2.938 115.944 119.070 -0.312 0.000 2.557 30 H HA 0.123 4.681 4.556 0.004 0.000 0.281 30 H C 0.549 175.541 175.328 -0.560 0.000 0.990 30 H CA 0.948 56.644 56.048 -0.587 0.000 1.278 30 H CB 0.450 29.545 29.762 -1.113 0.000 1.451 30 H HN 0.359 nan 8.280 nan 0.000 0.516 31 Y N -0.417 119.908 120.300 0.042 0.000 2.641 31 Y HA 0.289 4.841 4.550 0.004 0.000 0.248 31 Y C 1.468 177.415 175.900 0.078 0.000 1.170 31 Y CA -0.004 58.102 58.100 0.009 0.000 1.201 31 Y CB 1.329 39.711 38.460 -0.130 0.000 1.232 31 Y HN 0.199 nan 8.280 nan 0.000 0.537 32 G N 1.448 110.369 108.800 0.202 0.000 2.168 32 G HA2 -0.351 3.611 3.960 0.004 0.000 0.257 32 G HA3 -0.351 3.611 3.960 0.004 0.000 0.257 32 G C 0.389 175.425 174.900 0.226 0.000 0.997 32 G CA 0.789 46.003 45.100 0.190 0.000 0.708 32 G HN 0.412 nan 8.290 nan 0.000 0.520 33 T N -0.651 114.078 114.554 0.292 0.000 4.313 33 T HA 0.593 4.946 4.350 0.004 0.000 0.272 33 T C 0.519 175.375 174.700 0.260 0.000 1.298 33 T CA 0.458 62.727 62.100 0.281 0.000 1.124 33 T CB 0.304 69.407 68.868 0.392 0.000 1.352 33 T HN 1.434 nan 8.240 nan 0.000 1.013 34 S N 0.397 116.243 115.700 0.243 0.000 2.661 34 S HA 0.867 5.339 4.470 0.004 0.000 0.285 34 S C -0.539 174.195 174.600 0.223 0.000 1.138 34 S CA -0.719 57.646 58.200 0.274 0.000 0.855 34 S CB 1.901 65.298 63.200 0.329 0.000 1.136 34 S HN 1.045 nan 8.310 nan 0.000 0.484 35 V N -0.734 119.299 119.914 0.198 0.000 2.925 35 V HA 0.995 5.118 4.120 0.004 0.000 0.311 35 V C -0.939 175.336 176.094 0.302 0.000 1.104 35 V CA -1.072 61.279 62.300 0.084 0.000 0.954 35 V CB 0.801 32.494 31.823 -0.216 0.000 1.022 35 V HN 1.397 nan 8.190 nan 0.000 0.427 36 F N -0.032 120.041 119.950 0.204 0.000 2.715 36 F HA 0.992 5.521 4.527 0.004 0.000 0.318 36 F C -0.813 175.180 175.800 0.322 0.000 1.141 36 F CA -0.718 57.487 58.000 0.342 0.000 0.950 36 F CB 1.570 40.674 39.000 0.173 0.000 1.374 36 F HN 0.581 nan 8.300 nan 0.000 0.477 37 E N -0.289 120.169 120.200 0.431 0.000 2.433 37 E HA 0.628 4.980 4.350 0.004 0.000 0.273 37 E C -1.328 175.380 176.600 0.180 0.000 0.950 37 E CA -0.996 55.532 56.400 0.214 0.000 0.796 37 E CB 2.140 31.907 29.700 0.111 0.000 1.330 37 E HN 1.036 nan 8.360 nan 0.000 0.455 38 G N 1.217 110.037 108.800 0.033 0.000 2.730 38 G HA2 0.649 4.612 3.960 0.004 0.000 0.291 38 G HA3 0.649 4.612 3.960 0.004 0.000 0.291 38 G C -0.718 173.849 174.900 -0.555 0.000 1.456 38 G CA -0.314 44.668 45.100 -0.197 0.000 0.996 38 G HN 0.244 nan 8.290 nan 0.000 0.528 39 I N 1.225 121.272 120.570 -0.872 0.000 2.689 39 I HA 0.582 4.755 4.170 0.004 0.000 0.299 39 I C -0.156 175.569 176.117 -0.653 0.000 1.059 39 I CA -1.022 59.792 61.300 -0.810 0.000 1.055 39 I CB 2.839 40.436 38.000 -0.672 0.000 1.243 39 I HN 0.245 nan 8.210 nan 0.000 0.425 40 R N 2.858 123.116 120.500 -0.403 0.000 2.803 40 R HA 0.864 5.207 4.340 0.004 0.000 0.276 40 R C -1.070 175.070 176.300 -0.266 0.000 0.978 40 R CA -0.899 54.963 56.100 -0.397 0.000 0.939 40 R CB 2.412 32.424 30.300 -0.480 0.000 1.179 40 R HN 0.749 nan 8.270 nan 0.000 0.472 41 A N 2.229 124.840 122.820 -0.348 0.000 2.355 41 A HA 0.649 4.972 4.320 0.004 0.000 0.317 41 A C -1.589 175.817 177.584 -0.297 0.000 1.094 41 A CA -0.489 51.436 52.037 -0.186 0.000 0.764 41 A CB 0.770 19.691 19.000 -0.132 0.000 1.230 41 A HN 0.631 nan 8.150 nan 0.000 0.448 42 Y N 0.196 120.423 120.300 -0.122 0.000 2.468 42 Y HA 0.509 5.061 4.550 0.004 0.000 0.342 42 Y C 0.381 176.251 175.900 -0.050 0.000 1.021 42 Y CA -0.606 57.429 58.100 -0.108 0.000 1.079 42 Y CB 1.793 40.162 38.460 -0.151 0.000 1.226 42 Y HN 0.798 nan 8.280 nan 0.000 0.460 43 E N 1.653 121.937 120.200 0.139 0.000 2.316 43 E HA 0.329 4.682 4.350 0.004 0.000 0.275 43 E C -0.358 176.313 176.600 0.119 0.000 1.029 43 E CA -0.123 56.344 56.400 0.112 0.000 0.871 43 E CB 0.602 30.360 29.700 0.096 0.000 1.022 43 E HN 0.668 nan 8.360 nan 0.000 0.418 44 T N 0.643 115.274 114.554 0.129 0.000 2.807 44 T HA 0.659 5.011 4.350 0.004 0.000 0.277 44 T C 0.956 175.733 174.700 0.129 0.000 1.006 44 T CA -0.300 61.884 62.100 0.141 0.000 1.006 44 T CB 1.123 70.129 68.868 0.230 0.000 1.274 44 T HN 0.335 nan 8.240 nan 0.000 0.569 45 A N 0.022 122.911 122.820 0.114 0.000 2.121 45 A HA 0.117 4.439 4.320 0.004 0.000 0.218 45 A C 1.544 179.167 177.584 0.065 0.000 1.154 45 A CA 0.822 52.903 52.037 0.073 0.000 0.679 45 A CB -0.624 18.405 19.000 0.049 0.000 0.795 45 A HN 0.753 nan 8.150 nan 0.000 0.458 46 K N -0.326 120.138 120.400 0.106 0.000 2.726 46 K HA 0.421 4.743 4.320 0.004 0.000 0.209 46 K C 0.443 177.135 176.600 0.153 0.000 1.082 46 K CA 0.239 56.558 56.287 0.053 0.000 1.081 46 K CB 0.202 32.613 32.500 -0.147 0.000 0.830 46 K HN 0.554 nan 8.250 nan 0.000 0.470 47 G N 2.190 111.083 108.800 0.155 0.000 2.728 47 G HA2 -0.192 3.770 3.960 0.004 0.000 0.294 47 G HA3 -0.192 3.770 3.960 0.004 0.000 0.294 47 G C -2.965 172.044 174.900 0.182 0.000 1.342 47 G CA -1.290 43.901 45.100 0.152 0.000 0.866 47 G HN -0.021 nan 8.290 nan 0.000 0.534 48 P HA 0.439 nan 4.420 nan 0.000 0.265 48 P C -0.170 177.150 177.300 0.033 0.000 1.193 48 P CA 1.116 64.263 63.100 0.079 0.000 0.765 48 P CB 1.007 32.746 31.700 0.064 0.000 0.823 49 A N 4.383 127.172 122.820 -0.052 0.000 2.335 49 A HA 0.560 4.882 4.320 0.004 0.000 0.304 49 A C -0.403 177.132 177.584 -0.083 0.000 1.118 49 A CA -0.731 51.165 52.037 -0.234 0.000 0.757 49 A CB 0.486 19.177 19.000 -0.516 0.000 1.188 49 A HN 0.435 nan 8.150 nan 0.000 0.460 50 I N 2.116 122.637 120.570 -0.083 0.000 2.441 50 I HA 0.185 4.357 4.170 0.004 0.000 0.287 50 I C -0.407 175.738 176.117 0.046 0.000 1.049 50 I CA -0.175 61.107 61.300 -0.030 0.000 1.381 50 I CB 0.866 38.824 38.000 -0.070 0.000 1.409 50 I HN 0.673 nan 8.210 nan 0.000 0.523 51 F N 6.441 126.360 119.950 -0.052 0.000 2.424 51 F HA 0.354 4.884 4.527 0.004 0.000 0.356 51 F C 0.857 176.668 175.800 0.020 0.000 1.110 51 F CA -0.726 57.262 58.000 -0.019 0.000 1.161 51 F CB 0.059 39.060 39.000 0.001 0.000 1.115 51 F HN 0.429 nan 8.300 nan 0.000 0.507 52 R N 4.820 124.962 120.500 -0.597 0.000 3.188 52 R HA -0.252 4.090 4.340 0.004 0.000 0.247 52 R C 0.975 177.220 176.300 -0.092 0.000 0.918 52 R CA 0.538 56.362 56.100 -0.459 0.000 0.629 52 R CB -1.766 28.038 30.300 -0.827 0.000 1.087 52 R HN 0.748 nan 8.270 nan 0.000 0.462 53 L N 1.163 122.352 121.223 -0.057 0.000 2.012 53 L HA -0.202 4.140 4.340 0.004 0.000 0.210 53 L C 2.027 178.899 176.870 0.004 0.000 1.073 53 L CA 1.949 56.779 54.840 -0.016 0.000 0.748 53 L CB -0.196 41.833 42.059 -0.049 0.000 0.891 53 L HN 0.269 nan 8.230 nan 0.000 0.431 54 K N -0.749 119.637 120.400 -0.022 0.000 2.057 54 K HA -0.163 4.159 4.320 0.004 0.000 0.207 54 K C 2.005 178.594 176.600 -0.018 0.000 1.049 54 K CA 1.460 57.738 56.287 -0.015 0.000 0.931 54 K CB -0.211 32.279 32.500 -0.017 0.000 0.714 54 K HN 0.365 nan 8.250 nan 0.000 0.440 55 E N 0.220 120.379 120.200 -0.068 0.000 2.110 55 E HA -0.165 4.187 4.350 0.004 0.000 0.193 55 E C 2.034 178.560 176.600 -0.125 0.000 0.988 55 E CA 1.129 57.456 56.400 -0.122 0.000 0.804 55 E CB -0.159 29.404 29.700 -0.229 0.000 0.745 55 E HN 0.435 nan 8.360 nan 0.000 0.458 56 H N 0.002 119.042 119.070 -0.049 0.000 2.357 56 H HA -0.030 4.528 4.556 0.004 0.000 0.301 56 H C 2.306 177.661 175.328 0.044 0.000 1.082 56 H CA 1.059 57.095 56.048 -0.019 0.000 1.342 56 H CB 0.064 29.786 29.762 -0.066 0.000 1.389 56 H HN -0.014 nan 8.280 nan 0.000 0.511 57 V N 1.271 121.276 119.914 0.152 0.000 2.427 57 V HA -0.211 3.911 4.120 0.004 0.000 0.248 57 V C 2.595 178.876 176.094 0.311 0.000 1.051 57 V CA 1.702 64.125 62.300 0.204 0.000 1.048 57 V CB -0.381 31.511 31.823 0.115 0.000 0.666 57 V HN 0.322 nan 8.190 nan 0.000 0.456 58 K N 0.419 120.913 120.400 0.157 0.000 2.057 58 K HA -0.238 4.084 4.320 0.004 0.000 0.207 58 K C 2.380 179.078 176.600 0.163 0.000 1.049 58 K CA 1.810 58.174 56.287 0.129 0.000 0.931 58 K CB -0.169 32.352 32.500 0.035 0.000 0.714 58 K HN 0.298 nan 8.250 nan 0.000 0.440 59 R N -0.459 120.113 120.500 0.119 0.000 2.115 59 R HA -0.136 4.207 4.340 0.004 0.000 0.230 59 R C 2.173 178.560 176.300 0.145 0.000 1.111 59 R CA 1.275 57.428 56.100 0.087 0.000 0.976 59 R CB -0.320 29.997 30.300 0.027 0.000 0.870 59 R HN 0.234 nan 8.270 nan 0.000 0.445 60 F N 0.157 120.145 119.950 0.063 0.000 2.069 60 F HA -0.238 4.291 4.527 0.004 0.000 0.298 60 F C 1.410 177.192 175.800 -0.031 0.000 1.113 60 F CA 1.642 59.647 58.000 0.009 0.000 1.214 60 F CB -0.465 38.544 39.000 0.015 0.000 0.978 60 F HN 0.008 nan 8.300 nan 0.000 0.474 61 Y N 0.337 120.691 120.300 0.091 0.000 2.293 61 Y HA -0.148 4.404 4.550 0.004 0.000 0.291 61 Y C 2.320 178.184 175.900 -0.060 0.000 1.137 61 Y CA 1.826 59.917 58.100 -0.015 0.000 1.202 61 Y CB -1.108 37.392 38.460 0.066 0.000 0.990 61 Y HN 0.180 nan 8.280 nan 0.000 0.537 62 N N -0.838 117.923 118.700 0.103 0.000 2.142 62 N HA -0.168 4.574 4.740 0.004 0.000 0.186 62 N C 1.887 177.374 175.510 -0.039 0.000 1.023 62 N CA 1.241 54.308 53.050 0.029 0.000 0.852 62 N CB -0.154 38.346 38.487 0.022 0.000 0.998 62 N HN 0.137 nan 8.380 nan 0.000 0.424 63 S N 0.631 116.281 115.700 -0.083 0.000 2.368 63 S HA -0.113 4.360 4.470 0.004 0.000 0.225 63 S C 2.122 176.627 174.600 -0.157 0.000 1.030 63 S CA 1.043 59.168 58.200 -0.125 0.000 0.999 63 S CB -0.266 62.837 63.200 -0.162 0.000 0.844 63 S HN 0.453 nan 8.310 nan 0.000 0.459 64 A N 1.770 124.447 122.820 -0.239 0.000 1.902 64 A HA -0.165 4.158 4.320 0.004 0.000 0.217 64 A C 2.019 179.535 177.584 -0.114 0.000 1.181 64 A CA 1.874 53.775 52.037 -0.226 0.000 0.623 64 A CB -0.555 18.247 19.000 -0.328 0.000 0.818 64 A HN 0.486 nan 8.150 nan 0.000 0.443 65 K N -0.139 120.219 120.400 -0.070 0.000 2.103 65 K HA -0.110 4.212 4.320 0.004 0.000 0.207 65 K C 1.722 178.297 176.600 -0.042 0.000 1.048 65 K CA 1.592 57.857 56.287 -0.036 0.000 0.930 65 K CB -0.283 32.211 32.500 -0.009 0.000 0.716 65 K HN 0.249 nan 8.250 nan 0.000 0.444 66 V N 1.575 121.459 119.914 -0.051 0.000 2.392 66 V HA -0.225 3.897 4.120 0.004 0.000 0.249 66 V C 2.029 178.096 176.094 -0.046 0.000 1.059 66 V CA 1.489 63.760 62.300 -0.048 0.000 1.051 66 V CB -0.295 31.494 31.823 -0.056 0.000 0.658 66 V HN 0.352 nan 8.190 nan 0.000 0.455 67 L N -0.836 120.357 121.223 -0.051 0.000 2.592 67 L HA 0.241 4.584 4.340 0.004 0.000 0.227 67 L C 1.079 177.922 176.870 -0.045 0.000 1.127 67 L CA 0.068 54.884 54.840 -0.041 0.000 0.884 67 L CB -0.190 41.849 42.059 -0.033 0.000 1.065 67 L HN 0.299 nan 8.230 nan 0.000 0.457 68 R N 0.058 120.531 120.500 -0.046 0.000 3.641 68 R HA -0.193 4.149 4.340 0.004 0.000 0.286 68 R C 0.284 176.552 176.300 -0.053 0.000 1.153 68 R CA 0.562 56.636 56.100 -0.042 0.000 0.775 68 R CB -1.677 28.600 30.300 -0.038 0.000 1.215 68 R HN 0.372 nan 8.270 nan 0.000 0.474 69 M N 1.345 120.907 119.600 -0.065 0.000 2.216 69 M HA 0.145 4.628 4.480 0.004 0.000 0.356 69 M C -0.123 176.133 176.300 -0.073 0.000 1.205 69 M CA 0.042 55.295 55.300 -0.078 0.000 1.122 69 M CB 0.890 33.432 32.600 -0.097 0.000 1.571 69 M HN -0.079 nan 8.290 nan 0.000 0.464 70 E N 6.146 126.307 120.200 -0.064 0.000 2.134 70 E HA 0.365 4.718 4.350 0.004 0.000 0.278 70 E C -0.900 175.679 176.600 -0.035 0.000 0.959 70 E CA -0.227 56.150 56.400 -0.039 0.000 0.783 70 E CB 1.316 30.994 29.700 -0.037 0.000 1.095 70 E HN 0.719 nan 8.360 nan 0.000 0.399 71 I N 5.594 126.165 120.570 0.002 0.000 2.297 71 I HA 0.123 4.295 4.170 0.004 0.000 0.291 71 I C -1.379 174.822 176.117 0.139 0.000 1.033 71 I CA -1.751 59.586 61.300 0.062 0.000 1.253 71 I CB 1.205 39.170 38.000 -0.059 0.000 1.396 71 I HN 0.140 nan 8.210 nan 0.000 0.476 72 P HA 0.081 nan 4.420 nan 0.000 0.269 72 P C -0.668 176.340 177.300 -0.487 0.000 1.461 72 P CA 0.515 63.484 63.100 -0.218 0.000 0.809 72 P CB -0.366 31.119 31.700 -0.359 0.000 1.503 73 F N -0.077 119.991 119.950 0.197 0.000 2.601 73 F HA 0.569 5.098 4.527 0.004 0.000 0.309 73 F C 0.342 176.303 175.800 0.268 0.000 1.089 73 F CA -1.377 56.764 58.000 0.234 0.000 0.940 73 F CB 1.278 40.463 39.000 0.307 0.000 1.273 73 F HN -0.192 nan 8.300 nan 0.000 0.450 74 A N 2.690 125.712 122.820 0.337 0.000 2.371 74 A HA 0.502 4.824 4.320 0.004 0.000 0.257 74 A C -1.940 175.726 177.584 0.136 0.000 1.089 74 A CA -1.278 50.858 52.037 0.164 0.000 0.794 74 A CB 0.223 19.273 19.000 0.083 0.000 1.029 74 A HN 0.606 nan 8.150 nan 0.000 0.488 75 P HA -0.218 nan 4.420 nan 0.000 0.216 75 P C 1.066 178.345 177.300 -0.034 0.000 1.150 75 P CA 1.710 64.695 63.100 -0.191 0.000 0.843 75 P CB 0.145 31.584 31.700 -0.436 0.000 0.787 76 E N 0.289 120.469 120.200 -0.033 0.000 2.153 76 E HA -0.208 4.144 4.350 0.004 0.000 0.194 76 E C 1.718 178.315 176.600 -0.004 0.000 0.988 76 E CA 1.285 57.675 56.400 -0.016 0.000 0.811 76 E CB -1.018 28.680 29.700 -0.004 0.000 0.746 76 E HN 0.467 nan 8.360 nan 0.000 0.466 77 E N 0.587 120.813 120.200 0.043 0.000 2.072 77 E HA -0.097 4.255 4.350 0.004 0.000 0.190 77 E C 2.158 178.667 176.600 -0.152 0.000 0.982 77 E CA 0.524 56.950 56.400 0.043 0.000 0.803 77 E CB -0.147 29.691 29.700 0.231 0.000 0.755 77 E HN 0.068 nan 8.360 nan 0.000 0.453 78 L N 1.739 122.879 121.223 -0.139 0.000 2.093 78 L HA -0.162 4.181 4.340 0.004 0.000 0.208 78 L C 1.880 178.551 176.870 -0.332 0.000 1.085 78 L CA 1.754 56.381 54.840 -0.356 0.000 0.755 78 L CB -0.137 41.856 42.059 -0.109 0.000 0.904 78 L HN 0.028 nan 8.230 nan 0.000 0.435 79 E N -0.865 119.233 120.200 -0.170 0.000 2.110 79 E HA -0.276 4.076 4.350 0.004 0.000 0.193 79 E C 1.996 178.506 176.600 -0.149 0.000 0.988 79 E CA 1.180 57.496 56.400 -0.140 0.000 0.804 79 E CB -0.052 29.603 29.700 -0.075 0.000 0.745 79 E HN 0.457 nan 8.360 nan 0.000 0.458 80 E N 1.059 121.176 120.200 -0.139 0.000 2.072 80 E HA -0.131 4.222 4.350 0.004 0.000 0.191 80 E C 1.825 178.335 176.600 -0.149 0.000 0.985 80 E CA 1.358 57.699 56.400 -0.098 0.000 0.801 80 E CB -0.214 29.460 29.700 -0.044 0.000 0.750 80 E HN 0.218 nan 8.360 nan 0.000 0.452 81 A N 0.518 123.116 122.820 -0.369 0.000 1.933 81 A HA -0.108 4.214 4.320 0.004 0.000 0.218 81 A C 2.359 179.757 177.584 -0.311 0.000 1.175 81 A CA 1.446 53.129 52.037 -0.591 0.000 0.628 81 A CB -0.666 17.299 19.000 -1.726 0.000 0.814 81 A HN 0.362 nan 8.150 nan 0.000 0.444 82 I N -0.622 119.759 120.570 -0.314 0.000 2.315 82 I HA -0.254 3.918 4.170 0.004 0.000 0.248 82 I C 2.419 178.479 176.117 -0.094 0.000 1.117 82 I CA 1.454 62.631 61.300 -0.205 0.000 1.404 82 I CB -0.224 37.636 38.000 -0.233 0.000 1.071 82 I HN 0.291 nan 8.210 nan 0.000 0.419 83 K N 0.629 120.983 120.400 -0.078 0.000 2.097 83 K HA -0.149 4.173 4.320 0.004 0.000 0.205 83 K C 1.920 178.519 176.600 -0.002 0.000 1.050 83 K CA 1.230 57.497 56.287 -0.034 0.000 0.938 83 K CB -0.081 32.403 32.500 -0.027 0.000 0.718 83 K HN 0.383 nan 8.250 nan 0.000 0.442 84 E N 0.541 120.760 120.200 0.032 0.000 2.152 84 E HA -0.126 4.226 4.350 0.004 0.000 0.192 84 E C 1.951 178.564 176.600 0.020 0.000 0.983 84 E CA 0.611 57.029 56.400 0.029 0.000 0.818 84 E CB 0.034 29.815 29.700 0.135 0.000 0.758 84 E HN 0.025 nan 8.360 nan 0.000 0.467 85 V N 0.727 120.782 119.914 0.235 0.000 2.626 85 V HA -0.180 3.942 4.120 0.004 0.000 0.252 85 V C 1.967 178.131 176.094 0.116 0.000 1.067 85 V CA 1.159 63.637 62.300 0.297 0.000 1.081 85 V CB 0.097 32.102 31.823 0.305 0.000 0.686 85 V HN 0.085 nan 8.190 nan 0.000 0.468 86 V N 0.127 120.088 119.914 0.078 0.000 2.346 86 V HA -0.141 3.981 4.120 0.004 0.000 0.244 86 V C 2.557 178.642 176.094 -0.016 0.000 1.037 86 V CA 2.173 64.533 62.300 0.099 0.000 1.029 86 V CB -0.720 31.144 31.823 0.068 0.000 0.663 86 V HN 0.472 nan 8.190 nan 0.000 0.454 87 R N 0.130 120.601 120.500 -0.047 0.000 2.070 87 R HA -0.121 4.221 4.340 0.004 0.000 0.232 87 R C 2.513 178.719 176.300 -0.156 0.000 1.138 87 R CA 1.654 57.704 56.100 -0.083 0.000 0.936 87 R CB -0.437 29.818 30.300 -0.074 0.000 0.839 87 R HN 0.393 nan 8.270 nan 0.000 0.429 88 R N 0.336 120.694 120.500 -0.237 0.000 2.159 88 R HA -0.051 4.291 4.340 0.004 0.000 0.237 88 R C 1.322 177.456 176.300 -0.277 0.000 1.131 88 R CA 1.007 56.927 56.100 -0.300 0.000 0.982 88 R CB -0.145 29.835 30.300 -0.533 0.000 0.868 88 R HN 0.307 nan 8.270 nan 0.000 0.453 89 N N -0.538 117.949 118.700 -0.355 0.000 2.280 89 N HA 0.021 4.763 4.740 0.004 0.000 0.192 89 N C 0.618 175.791 175.510 -0.562 0.000 1.109 89 N CA 0.820 53.534 53.050 -0.560 0.000 0.855 89 N CB 1.266 39.134 38.487 -1.033 0.000 0.974 89 N HN 0.316 nan 8.380 nan 0.000 0.482 90 G N 1.095 109.709 108.800 -0.310 0.000 2.249 90 G HA2 -0.305 3.657 3.960 0.004 0.000 0.273 90 G HA3 -0.305 3.657 3.960 0.004 0.000 0.273 90 G C -0.217 174.669 174.900 -0.024 0.000 1.036 90 G CA 0.058 45.075 45.100 -0.139 0.000 0.824 90 G HN 0.442 nan 8.290 nan 0.000 0.504 91 Y N -0.941 119.368 120.300 0.015 0.000 2.326 91 Y HA 0.472 5.025 4.550 0.004 0.000 0.333 91 Y C 1.832 177.741 175.900 0.014 0.000 1.240 91 Y CA -0.581 57.532 58.100 0.022 0.000 1.365 91 Y CB 0.758 39.226 38.460 0.015 0.000 1.289 91 Y HN 0.143 nan 8.280 nan 0.000 0.548 92 R N 0.111 120.734 120.500 0.205 0.000 2.081 92 R HA 0.199 4.541 4.340 0.004 0.000 0.158 92 R C -0.357 175.974 176.300 0.052 0.000 1.886 92 R CA -0.117 56.049 56.100 0.110 0.000 1.479 92 R CB -0.150 30.209 30.300 0.100 0.000 1.254 92 R HN 0.352 nan 8.270 nan 0.000 0.475 93 S N 1.233 116.950 115.700 0.028 0.000 2.438 93 S HA 0.414 4.886 4.470 0.004 0.000 0.293 93 S C -0.254 174.295 174.600 -0.086 0.000 1.141 93 S CA -0.748 57.412 58.200 -0.068 0.000 1.080 93 S CB 0.740 63.932 63.200 -0.014 0.000 0.978 93 S HN 0.508 nan 8.310 nan 0.000 0.479 94 C N 2.395 121.574 119.300 -0.203 0.000 3.332 94 C HA 0.755 5.217 4.460 0.004 0.000 0.329 94 C C -1.441 173.382 174.990 -0.278 0.000 1.434 94 C CA -1.232 57.645 59.018 -0.235 0.000 1.314 94 C CB 0.327 27.824 27.740 -0.405 0.000 1.664 94 C HN 0.763 nan 8.230 nan 0.000 0.457 95 Y N 0.869 120.880 120.300 -0.482 0.000 2.352 95 Y HA 0.815 5.368 4.550 0.004 0.000 0.339 95 Y C -0.519 174.915 175.900 -0.776 0.000 0.992 95 Y CA -1.040 56.716 58.100 -0.575 0.000 1.100 95 Y CB 0.943 39.134 38.460 -0.448 0.000 1.192 95 Y HN 0.726 nan 8.280 nan 0.000 0.458 96 I N 6.559 126.522 120.570 -1.011 0.000 2.404 96 I HA 0.431 4.603 4.170 0.004 0.000 0.293 96 I C -0.684 174.942 176.117 -0.818 0.000 0.992 96 I CA -0.905 59.947 61.300 -0.747 0.000 1.149 96 I CB 1.589 39.296 38.000 -0.488 0.000 1.315 96 I HN 0.448 nan 8.210 nan 0.000 0.446 97 R N 8.175 128.379 120.500 -0.493 0.000 2.363 97 R HA 0.509 4.851 4.340 0.004 0.000 0.297 97 R C -2.910 173.353 176.300 -0.063 0.000 1.208 97 R CA -2.158 53.817 56.100 -0.207 0.000 1.121 97 R CB 0.726 31.051 30.300 0.042 0.000 1.124 97 R HN 0.173 nan 8.270 nan 0.000 0.561 98 P HA 0.276 nan 4.420 nan 0.000 0.279 98 P C -1.417 175.970 177.300 0.144 0.000 1.239 98 P CA -0.578 62.413 63.100 -0.181 0.000 0.789 98 P CB 1.184 32.490 31.700 -0.657 0.000 0.933 99 L N 2.282 123.700 121.223 0.325 0.000 2.493 99 L HA 0.784 5.126 4.340 0.004 0.000 0.265 99 L C -1.556 175.746 176.870 0.719 0.000 0.954 99 L CA -0.624 54.557 54.840 0.568 0.000 0.844 99 L CB 1.766 44.058 42.059 0.389 0.000 1.302 99 L HN 0.418 nan 8.230 nan 0.000 0.405 100 A N 4.084 127.292 122.820 0.646 0.000 2.330 100 A HA 0.855 5.177 4.320 0.004 0.000 0.313 100 A C -1.731 176.102 177.584 0.415 0.000 1.124 100 A CA -0.340 51.941 52.037 0.406 0.000 0.774 100 A CB 0.638 19.684 19.000 0.077 0.000 1.198 100 A HN 0.939 nan 8.150 nan 0.000 0.465 101 W N 2.017 123.383 121.300 0.112 0.000 3.107 101 W HA 0.728 5.391 4.660 0.004 0.000 0.331 101 W C -1.088 175.481 176.519 0.083 0.000 1.204 101 W CA -1.283 56.122 57.345 0.100 0.000 1.184 101 W CB 1.028 30.556 29.460 0.114 0.000 1.421 101 W HN 0.354 nan 8.180 nan 0.000 0.544 102 M N 3.696 123.418 119.600 0.203 0.000 2.188 102 M HA 0.296 4.778 4.480 0.004 0.000 0.354 102 M C 0.692 177.098 176.300 0.177 0.000 1.342 102 M CA -0.114 55.228 55.300 0.069 0.000 1.117 102 M CB 0.077 32.705 32.600 0.046 0.000 1.670 102 M HN 0.874 nan 8.290 nan 0.000 0.466 103 G N 2.200 111.009 108.800 0.015 0.000 2.489 103 G HA2 0.460 4.422 3.960 0.004 0.000 0.271 103 G HA3 0.460 4.422 3.960 0.004 0.000 0.271 103 G C 0.175 175.168 174.900 0.156 0.000 1.427 103 G CA -0.084 45.076 45.100 0.100 0.000 1.057 103 G HN 0.814 nan 8.290 nan 0.000 0.532 104 A N -1.071 121.823 122.820 0.124 0.000 2.640 104 A HA 0.324 4.646 4.320 0.004 0.000 0.282 104 A C 1.717 179.337 177.584 0.060 0.000 1.357 104 A CA -0.019 52.077 52.037 0.098 0.000 0.946 104 A CB -0.173 18.882 19.000 0.093 0.000 1.065 104 A HN 0.567 nan 8.150 nan 0.000 0.541 105 K N -0.053 120.376 120.400 0.049 0.000 2.148 105 K HA 0.184 4.506 4.320 0.004 0.000 0.204 105 K C 0.706 177.329 176.600 0.038 0.000 1.050 105 K CA 1.206 57.510 56.287 0.028 0.000 0.942 105 K CB -0.013 32.491 32.500 0.006 0.000 0.724 105 K HN 0.576 nan 8.250 nan 0.000 0.446 106 A N -0.129 122.732 122.820 0.068 0.000 2.601 106 A HA 0.494 4.816 4.320 0.004 0.000 0.291 106 A C -0.979 176.697 177.584 0.154 0.000 1.075 106 A CA -0.702 51.383 52.037 0.080 0.000 0.671 106 A CB 0.858 19.898 19.000 0.066 0.000 1.277 106 A HN 0.088 nan 8.150 nan 0.000 0.417 107 L N 1.395 122.693 121.223 0.126 0.000 3.202 107 L HA 0.338 4.680 4.340 0.004 0.000 0.278 107 L C 1.065 178.071 176.870 0.226 0.000 1.268 107 L CA -0.065 54.880 54.840 0.176 0.000 1.034 107 L CB 0.539 42.576 42.059 -0.036 0.000 1.407 107 L HN 0.891 nan 8.230 nan 0.000 0.581 108 G N -0.496 108.407 108.800 0.172 0.000 2.503 108 G HA2 0.233 4.195 3.960 0.004 0.000 0.257 108 G HA3 0.233 4.195 3.960 0.004 0.000 0.257 108 G C 0.891 175.811 174.900 0.034 0.000 1.214 108 G CA -0.323 44.820 45.100 0.072 0.000 0.839 108 G HN -0.068 nan 8.290 nan 0.000 0.559 109 V N 1.676 121.466 119.914 -0.208 0.000 2.594 109 V HA -0.097 4.025 4.120 0.004 0.000 0.253 109 V C 1.397 177.479 176.094 -0.021 0.000 1.069 109 V CA 1.308 63.345 62.300 -0.437 0.000 1.082 109 V CB -0.547 31.001 31.823 -0.458 0.000 0.680 109 V HN 0.697 nan 8.190 nan 0.000 0.469 110 N N 1.046 119.749 118.700 0.006 0.000 2.452 110 N HA 0.058 4.800 4.740 0.004 0.000 0.266 110 N C -1.444 174.050 175.510 -0.027 0.000 1.209 110 N CA -1.331 51.718 53.050 -0.003 0.000 0.929 110 N CB 1.488 39.963 38.487 -0.020 0.000 1.063 110 N HN 0.281 nan 8.380 nan 0.000 0.472 111 P HA -0.006 nan 4.420 nan 0.000 0.240 111 P C 1.566 178.722 177.300 -0.240 0.000 1.190 111 P CA 0.362 63.205 63.100 -0.429 0.000 0.781 111 P CB 0.493 31.965 31.700 -0.380 0.000 0.931 112 L N 0.301 121.446 121.223 -0.130 0.000 2.043 112 L HA -0.134 4.209 4.340 0.004 0.000 0.212 112 L C -0.311 176.509 176.870 -0.083 0.000 1.075 112 L CA 2.095 56.880 54.840 -0.091 0.000 0.752 112 L CB -2.502 39.520 42.059 -0.060 0.000 0.891 112 L HN 0.077 nan 8.230 nan 0.000 0.432 113 P HA -0.084 nan 4.420 nan 0.000 0.226 113 P C 0.607 177.872 177.300 -0.060 0.000 1.153 113 P CA 1.052 64.121 63.100 -0.051 0.000 0.777 113 P CB -0.053 31.630 31.700 -0.028 0.000 0.794 114 N N -1.787 116.855 118.700 -0.097 0.000 2.412 114 N HA -0.010 4.733 4.740 0.004 0.000 0.184 114 N C 0.441 175.894 175.510 -0.095 0.000 1.101 114 N CA 0.176 53.171 53.050 -0.092 0.000 0.881 114 N CB -0.505 37.901 38.487 -0.135 0.000 0.969 114 N HN 0.076 nan 8.380 nan 0.000 0.459 115 N N 1.948 120.590 118.700 -0.095 0.000 2.416 115 N HA 0.078 4.820 4.740 0.004 0.000 0.246 115 N C -2.268 173.194 175.510 -0.081 0.000 1.260 115 N CA -0.479 52.518 53.050 -0.089 0.000 0.897 115 N CB 0.359 38.800 38.487 -0.076 0.000 1.110 115 N HN 0.160 nan 8.380 nan 0.000 0.439 116 P HA 0.215 nan 4.420 nan 0.000 0.278 116 P C -0.968 176.258 177.300 -0.124 0.000 1.258 116 P CA -0.496 62.547 63.100 -0.095 0.000 0.811 116 P CB 0.687 32.330 31.700 -0.095 0.000 1.063 117 A N 1.665 124.409 122.820 -0.125 0.000 2.406 117 A HA 0.169 4.491 4.320 0.004 0.000 0.243 117 A C 0.413 177.836 177.584 -0.269 0.000 1.082 117 A CA -0.259 51.662 52.037 -0.193 0.000 0.786 117 A CB -0.271 18.644 19.000 -0.141 0.000 1.029 117 A HN 0.569 nan 8.150 nan 0.000 0.495 118 E N -0.404 119.436 120.200 -0.600 0.000 2.283 118 E HA 0.524 4.877 4.350 0.004 0.000 0.271 118 E C -1.055 175.115 176.600 -0.717 0.000 1.031 118 E CA -0.563 55.359 56.400 -0.796 0.000 0.868 118 E CB 1.572 30.409 29.700 -1.438 0.000 1.094 118 E HN 0.353 nan 8.360 nan 0.000 0.401 119 V N 2.194 121.933 119.914 -0.291 0.000 2.925 119 V HA 0.518 4.640 4.120 0.004 0.000 0.311 119 V C -0.543 175.703 176.094 0.254 0.000 1.104 119 V CA -0.926 61.442 62.300 0.114 0.000 0.954 119 V CB 1.563 33.558 31.823 0.287 0.000 1.022 119 V HN 0.760 nan 8.190 nan 0.000 0.427 120 M N 3.543 123.434 119.600 0.484 0.000 2.578 120 M HA 0.932 5.414 4.480 0.004 0.000 0.276 120 M C -2.051 174.445 176.300 0.327 0.000 1.245 120 M CA -0.567 54.991 55.300 0.430 0.000 0.871 120 M CB 2.294 35.152 32.600 0.429 0.000 1.722 120 M HN 0.190 nan 8.290 nan 0.000 0.473 121 V N 1.796 121.870 119.914 0.265 0.000 2.569 121 V HA 0.992 5.115 4.120 0.004 0.000 0.301 121 V C -0.602 175.564 176.094 0.121 0.000 1.044 121 V CA -0.184 62.163 62.300 0.078 0.000 0.874 121 V CB 1.192 32.943 31.823 -0.119 0.000 1.002 121 V HN 1.224 nan 8.190 nan 0.000 0.424 122 A N 3.645 126.534 122.820 0.115 0.000 2.423 122 A HA 1.087 5.409 4.320 0.004 0.000 0.304 122 A C -0.451 177.191 177.584 0.096 0.000 1.104 122 A CA -0.172 51.987 52.037 0.204 0.000 0.757 122 A CB 2.136 21.323 19.000 0.311 0.000 1.313 122 A HN 1.729 nan 8.150 nan 0.000 0.423 123 A N -0.391 122.554 122.820 0.209 0.000 2.606 123 A HA 0.880 5.202 4.320 0.004 0.000 0.293 123 A C -1.552 176.157 177.584 0.208 0.000 1.082 123 A CA -0.246 51.763 52.037 -0.047 0.000 0.685 123 A CB 0.819 19.841 19.000 0.036 0.000 1.284 123 A HN 2.106 nan 8.150 nan 0.000 0.408 124 W N -0.148 121.068 121.300 -0.141 0.000 3.213 124 W HA 0.696 5.358 4.660 0.003 0.000 0.318 124 W C -0.759 175.460 176.519 -0.500 0.000 1.248 124 W CA -0.751 56.397 57.345 -0.327 0.000 1.187 124 W CB 0.242 29.673 29.460 -0.049 0.000 1.403 124 W HN 0.750 nan 8.180 nan 0.000 0.556 125 E N 2.346 122.370 120.200 -0.293 0.000 2.452 125 E HA -0.100 4.252 4.350 0.004 0.000 0.261 125 E C 0.207 176.875 176.600 0.113 0.000 0.987 125 E CA -0.026 56.284 56.400 -0.150 0.000 0.926 125 E CB 1.074 30.768 29.700 -0.010 0.000 0.934 125 E HN 0.460 nan 8.360 nan 0.000 0.452 136 R N 1.058 121.572 120.500 0.022 0.000 2.066 136 R HA 0.069 4.412 4.340 0.004 0.000 0.232 136 R C 2.232 178.546 176.300 0.022 0.000 1.131 136 R CA 3.399 59.511 56.100 0.019 0.000 0.955 136 R CB -1.669 28.642 30.300 0.020 0.000 0.851 136 R HN 0.986 nan 8.270 nan 0.000 0.432 137 K N -0.430 119.984 120.400 0.024 0.000 2.057 137 K HA 0.324 4.646 4.320 0.004 0.000 0.206 137 K C 1.589 178.205 176.600 0.027 0.000 1.050 137 K CA 1.540 57.842 56.287 0.025 0.000 0.935 137 K CB -1.009 31.506 32.500 0.025 0.000 0.715 137 K HN 2.015 nan 8.250 nan 0.000 0.439 138 G N -2.007 106.809 108.800 0.027 0.000 2.674 138 G HA2 0.481 4.443 3.960 0.004 0.000 0.686 138 G HA3 0.481 4.443 3.960 0.004 0.000 0.686 138 G C -0.115 174.798 174.900 0.022 0.000 1.195 138 G CA -0.030 45.088 45.100 0.030 0.000 0.776 138 G HN 1.332 nan 8.290 nan 0.000 0.654 139 A N 1.606 124.442 122.820 0.025 0.000 2.340 139 A HA 0.814 5.137 4.320 0.004 0.000 0.268 139 A C 0.779 178.353 177.584 -0.017 0.000 1.100 139 A CA -0.060 51.983 52.037 0.010 0.000 0.803 139 A CB 0.555 19.570 19.000 0.024 0.000 1.043 139 A HN 0.822 nan 8.150 nan 0.000 0.488 140 R N 1.233 121.701 120.500 -0.054 0.000 2.338 140 R HA 0.563 4.906 4.340 0.004 0.000 0.317 140 R C -1.070 175.142 176.300 -0.146 0.000 0.968 140 R CA -0.255 55.769 56.100 -0.127 0.000 0.849 140 R CB 1.096 31.282 30.300 -0.189 0.000 1.128 140 R HN 0.664 nan 8.270 nan 0.000 0.448 141 L N 3.991 125.123 121.223 -0.152 0.000 2.322 141 L HA 0.668 5.010 4.340 0.004 0.000 0.269 141 L C -0.186 176.570 176.870 -0.190 0.000 1.012 141 L CA -1.046 53.720 54.840 -0.124 0.000 0.815 141 L CB 1.702 43.728 42.059 -0.054 0.000 1.295 141 L HN 0.475 nan 8.230 nan 0.000 0.438 142 I N 0.074 120.564 120.570 -0.133 0.000 2.619 142 I HA 0.226 4.398 4.170 0.004 0.000 0.292 142 I C -0.315 175.784 176.117 -0.030 0.000 1.100 142 I CA -0.445 60.783 61.300 -0.118 0.000 1.043 142 I CB 2.640 40.569 38.000 -0.119 0.000 1.239 142 I HN 0.536 nan 8.210 nan 0.000 0.420 143 T N 3.666 118.221 114.554 0.000 0.000 2.870 143 T HA 0.066 4.418 4.350 0.004 0.000 0.300 143 T C 0.250 174.964 174.700 0.024 0.000 0.989 143 T CA 0.151 62.257 62.100 0.011 0.000 1.139 143 T CB 0.869 69.748 68.868 0.017 0.000 0.920 143 T HN 0.566 nan 8.240 nan 0.000 0.537 144 S N 1.485 117.205 115.700 0.032 0.000 2.603 144 S HA 0.207 4.680 4.470 0.004 0.000 0.268 144 S C 1.457 176.077 174.600 0.033 0.000 1.317 144 S CA -0.491 57.751 58.200 0.071 0.000 1.012 144 S CB 0.479 63.751 63.200 0.120 0.000 0.926 144 S HN 0.791 nan 8.310 nan 0.000 0.539 145 S N 2.037 117.743 115.700 0.010 0.000 2.575 145 S HA 0.183 4.656 4.470 0.004 0.000 0.215 145 S C -0.348 174.072 174.600 -0.299 0.000 0.966 145 S CA -0.575 57.532 58.200 -0.154 0.000 0.911 145 S CB -0.245 62.819 63.200 -0.226 0.000 0.780 145 S HN 0.653 nan 8.310 nan 0.000 0.514 146 W N 1.858 123.141 121.300 -0.028 0.000 2.429 146 W HA 0.741 5.403 4.660 0.003 0.000 0.314 146 W C 0.182 176.660 176.519 -0.068 0.000 1.062 146 W CA -0.824 56.498 57.345 -0.039 0.000 1.211 146 W CB 1.115 30.552 29.460 -0.038 0.000 1.305 146 W HN 0.169 nan 8.180 nan 0.000 0.476 147 A N 3.493 126.383 122.820 0.116 0.000 2.316 147 A HA 0.657 4.980 4.320 0.004 0.000 0.284 147 A C -0.060 177.498 177.584 -0.044 0.000 1.115 147 A CA -0.762 51.289 52.037 0.023 0.000 0.812 147 A CB 0.506 19.510 19.000 0.007 0.000 1.064 147 A HN 0.616 nan 8.150 nan 0.000 0.489 148 R N 1.193 121.605 120.500 -0.146 0.000 2.537 148 R HA 0.319 4.661 4.340 0.004 0.000 0.280 148 R C -0.594 175.536 176.300 -0.283 0.000 1.058 148 R CA -0.328 55.534 56.100 -0.397 0.000 1.057 148 R CB -0.567 29.546 30.300 -0.312 0.000 0.973 148 R HN 0.542 nan 8.270 nan 0.000 0.438 149 F N 3.808 123.776 119.950 0.030 0.000 2.607 149 F HA 0.287 4.817 4.527 0.004 0.000 0.374 149 F C -1.854 173.960 175.800 0.022 0.000 1.104 149 F CA -2.793 55.225 58.000 0.030 0.000 1.296 149 F CB -0.798 38.211 39.000 0.016 0.000 1.085 149 F HN 0.439 nan 8.300 nan 0.000 0.584 150 P HA 0.125 nan 4.420 nan 0.000 0.270 150 P C 0.285 177.676 177.300 0.151 0.000 1.223 150 P CA 0.218 63.409 63.100 0.152 0.000 0.785 150 P CB 0.779 32.542 31.700 0.104 0.000 0.923 151 A N 2.339 125.220 122.820 0.102 0.000 2.216 151 A HA -0.137 4.185 4.320 0.004 0.000 0.214 151 A C 1.118 178.720 177.584 0.029 0.000 1.160 151 A CA 1.291 53.367 52.037 0.066 0.000 0.725 151 A CB -1.080 17.949 19.000 0.048 0.000 0.784 151 A HN 0.688 nan 8.150 nan 0.000 0.472 152 N N -1.113 117.607 118.700 0.034 0.000 2.235 152 N HA 0.149 4.891 4.740 0.004 0.000 0.231 152 N C 0.391 175.910 175.510 0.014 0.000 1.177 152 N CA 0.543 53.602 53.050 0.015 0.000 0.874 152 N CB 0.261 38.759 38.487 0.018 0.000 1.097 152 N HN 0.128 nan 8.380 nan 0.000 0.518 153 V N -0.553 119.373 119.914 0.021 0.000 2.996 153 V HA 0.396 4.519 4.120 0.004 0.000 0.235 153 V C 0.325 176.387 176.094 -0.053 0.000 1.205 153 V CA 0.762 63.076 62.300 0.022 0.000 1.225 153 V CB 0.186 32.065 31.823 0.092 0.000 0.995 153 V HN 0.180 nan 8.190 nan 0.000 0.484 154 M N 1.315 120.822 119.600 -0.154 0.000 2.446 154 M HA 0.429 4.911 4.480 0.004 0.000 0.294 154 M C -3.039 173.017 176.300 -0.406 0.000 1.158 154 M CA -1.898 53.156 55.300 -0.409 0.000 0.899 154 M CB 2.068 34.105 32.600 -0.938 0.000 1.687 154 M HN -0.059 nan 8.290 nan 0.000 0.455 155 P HA 0.151 nan 4.420 nan 0.000 0.263 155 P C 0.802 177.980 177.300 -0.202 0.000 1.601 155 P CA 0.131 63.114 63.100 -0.195 0.000 1.161 155 P CB -0.318 31.303 31.700 -0.132 0.000 1.730 156 G N 3.615 112.348 108.800 -0.111 0.000 2.559 156 G HA2 -0.179 3.783 3.960 0.004 0.000 0.216 156 G HA3 -0.179 3.783 3.960 0.004 0.000 0.216 156 G C 1.274 176.213 174.900 0.066 0.000 1.126 156 G CA 0.232 45.390 45.100 0.096 0.000 0.778 156 G HN 0.310 nan 8.290 nan 0.000 0.543 157 K N 0.253 120.652 120.400 -0.001 0.000 2.404 157 K HA 0.346 4.668 4.320 0.004 0.000 0.194 157 K C 0.823 177.406 176.600 -0.029 0.000 1.023 157 K CA 0.202 56.475 56.287 -0.023 0.000 1.094 157 K CB 0.693 33.163 32.500 -0.051 0.000 0.841 157 K HN 0.285 nan 8.250 nan 0.000 0.523 158 A N 1.152 123.952 122.820 -0.034 0.000 2.337 158 A HA 0.474 4.797 4.320 0.004 0.000 0.331 158 A C -0.590 176.981 177.584 -0.021 0.000 1.137 158 A CA -0.649 51.361 52.037 -0.045 0.000 0.807 158 A CB 0.968 19.929 19.000 -0.065 0.000 1.250 158 A HN 0.024 nan 8.150 nan 0.000 0.468 159 K N 1.579 121.934 120.400 -0.075 0.000 2.363 159 K HA 0.373 4.695 4.320 0.004 0.000 0.240 159 K C -1.036 175.491 176.600 -0.121 0.000 1.169 159 K CA -0.112 56.089 56.287 -0.142 0.000 1.131 159 K CB 0.634 32.795 32.500 -0.565 0.000 1.771 159 K HN 0.384 nan 8.250 nan 0.000 0.380 160 V N 1.452 121.423 119.914 0.095 0.000 2.465 160 V HA 0.077 4.199 4.120 0.004 0.000 0.279 160 V C 1.716 178.028 176.094 0.364 0.000 1.045 160 V CA 0.004 62.389 62.300 0.141 0.000 0.938 160 V CB 1.341 33.191 31.823 0.045 0.000 0.986 160 V HN 0.873 nan 8.190 nan 0.000 0.467 161 G N 4.282 113.316 108.800 0.390 0.000 2.574 161 G HA2 -0.264 3.698 3.960 0.004 0.000 0.220 161 G HA3 -0.264 3.698 3.960 0.004 0.000 0.220 161 G C 1.572 176.706 174.900 0.390 0.000 1.173 161 G CA 1.173 46.538 45.100 0.441 0.000 0.772 161 G HN 0.983 nan 8.290 nan 0.000 0.585 162 G N 0.865 109.813 108.800 0.247 0.000 2.475 162 G HA2 -0.281 3.682 3.960 0.004 0.000 0.220 162 G HA3 -0.281 3.682 3.960 0.004 0.000 0.220 162 G C 1.727 176.722 174.900 0.158 0.000 1.125 162 G CA 1.243 46.447 45.100 0.174 0.000 0.755 162 G HN 0.440 nan 8.290 nan 0.000 0.565 163 N N 0.179 118.958 118.700 0.132 0.000 2.137 163 N HA -0.117 4.626 4.740 0.004 0.000 0.190 163 N C 1.488 177.054 175.510 0.093 0.000 1.017 163 N CA 0.853 53.910 53.050 0.011 0.000 0.859 163 N CB -0.471 37.920 38.487 -0.161 0.000 1.002 163 N HN 0.483 nan 8.380 nan 0.000 0.428 164 Y N -0.055 120.390 120.300 0.241 0.000 2.632 164 Y HA 0.059 4.612 4.550 0.004 0.000 0.301 164 Y C 1.990 177.949 175.900 0.097 0.000 1.172 164 Y CA -0.059 58.163 58.100 0.203 0.000 1.328 164 Y CB -0.197 38.402 38.460 0.233 0.000 1.016 164 Y HN -0.131 nan 8.280 nan 0.000 0.529 165 V N 0.314 120.311 119.914 0.137 0.000 2.453 165 V HA -0.279 3.843 4.120 0.004 0.000 0.247 165 V C 2.411 178.449 176.094 -0.094 0.000 1.048 165 V CA 1.930 64.239 62.300 0.016 0.000 1.049 165 V CB -0.431 31.396 31.823 0.008 0.000 0.672 165 V HN 0.577 nan 8.190 nan 0.000 0.457 166 N N 0.064 118.745 118.700 -0.032 0.000 2.120 166 N HA -0.159 4.583 4.740 0.004 0.000 0.188 166 N C 1.932 177.340 175.510 -0.171 0.000 1.024 166 N CA 1.875 54.850 53.050 -0.124 0.000 0.852 166 N CB 0.061 38.540 38.487 -0.012 0.000 1.003 166 N HN 0.429 nan 8.380 nan 0.000 0.424 167 S N 0.633 116.274 115.700 -0.098 0.000 2.368 167 S HA -0.027 4.445 4.470 0.004 0.000 0.224 167 S C 2.137 176.722 174.600 -0.024 0.000 1.029 167 S CA 1.060 59.232 58.200 -0.047 0.000 0.988 167 S CB -0.332 62.897 63.200 0.049 0.000 0.838 167 S HN 0.570 nan 8.310 nan 0.000 0.462 168 A N 1.520 124.331 122.820 -0.016 0.000 1.877 168 A HA -0.029 4.293 4.320 0.004 0.000 0.216 168 A C 2.125 179.629 177.584 -0.133 0.000 1.186 168 A CA 1.210 53.222 52.037 -0.040 0.000 0.620 168 A CB -0.780 18.203 19.000 -0.029 0.000 0.822 168 A HN 0.445 nan 8.150 nan 0.000 0.443 169 L N -0.848 120.199 121.223 -0.292 0.000 2.046 169 L HA -0.205 4.137 4.340 0.004 0.000 0.208 169 L C 3.102 179.797 176.870 -0.291 0.000 1.077 169 L CA 1.130 55.678 54.840 -0.487 0.000 0.747 169 L CB -0.518 40.796 42.059 -1.242 0.000 0.896 169 L HN 0.448 nan 8.230 nan 0.000 0.432 170 A N -0.052 122.649 122.820 -0.198 0.000 1.898 170 A HA -0.234 4.089 4.320 0.004 0.000 0.216 170 A C 2.296 179.896 177.584 0.027 0.000 1.181 170 A CA 1.877 53.924 52.037 0.016 0.000 0.620 170 A CB -0.379 18.637 19.000 0.025 0.000 0.819 170 A HN 0.218 nan 8.150 nan 0.000 0.442 171 K N -0.134 120.266 120.400 -0.002 0.000 2.026 171 K HA -0.036 4.286 4.320 0.004 0.000 0.208 171 K C 1.963 178.573 176.600 0.016 0.000 1.048 171 K CA 1.959 58.255 56.287 0.015 0.000 0.929 171 K CB -0.460 32.051 32.500 0.019 0.000 0.713 171 K HN 0.489 nan 8.250 nan 0.000 0.439 172 M N 0.310 119.912 119.600 0.002 0.000 2.108 172 M HA -0.184 4.299 4.480 0.004 0.000 0.261 172 M C 2.255 178.582 176.300 0.045 0.000 1.066 172 M CA 1.987 57.295 55.300 0.013 0.000 1.107 172 M CB -0.413 32.185 32.600 -0.003 0.000 1.356 172 M HN 0.336 nan 8.290 nan 0.000 0.406 173 E N 0.531 120.776 120.200 0.075 0.000 2.058 173 E HA -0.211 4.141 4.350 0.004 0.000 0.194 173 E C 1.934 178.587 176.600 0.088 0.000 0.997 173 E CA 1.465 57.934 56.400 0.115 0.000 0.801 173 E CB 0.017 29.835 29.700 0.196 0.000 0.746 173 E HN 0.471 nan 8.360 nan 0.000 0.450 174 A N 0.619 123.479 122.820 0.067 0.000 1.877 174 A HA -0.144 4.178 4.320 0.004 0.000 0.216 174 A C 2.443 180.050 177.584 0.038 0.000 1.186 174 A CA 1.605 53.667 52.037 0.042 0.000 0.620 174 A CB -0.790 18.222 19.000 0.021 0.000 0.822 174 A HN 0.236 nan 8.150 nan 0.000 0.443 175 V N -0.111 119.824 119.914 0.034 0.000 2.343 175 V HA -0.245 3.877 4.120 0.004 0.000 0.247 175 V C 3.023 179.147 176.094 0.049 0.000 1.051 175 V CA 1.919 64.238 62.300 0.032 0.000 1.036 175 V CB -1.192 30.643 31.823 0.020 0.000 0.654 175 V HN 0.620 nan 8.190 nan 0.000 0.451 176 A N -0.121 122.732 122.820 0.056 0.000 1.972 176 A HA -0.013 4.310 4.320 0.004 0.000 0.219 176 A C 2.236 179.873 177.584 0.089 0.000 1.169 176 A CA 1.712 53.787 52.037 0.064 0.000 0.635 176 A CB -0.520 18.518 19.000 0.063 0.000 0.810 176 A HN 0.587 nan 8.150 nan 0.000 0.446 177 A N -1.966 120.920 122.820 0.110 0.000 2.238 177 A HA 0.412 4.734 4.320 0.004 0.000 0.208 177 A C 1.740 179.473 177.584 0.249 0.000 1.177 177 A CA 1.212 53.352 52.037 0.172 0.000 0.804 177 A CB -0.791 18.314 19.000 0.174 0.000 0.823 177 A HN 1.830 nan 8.150 nan 0.000 0.482 178 G N -2.428 106.473 108.800 0.168 0.000 2.159 178 G HA2 0.127 4.090 3.960 0.004 0.000 0.227 178 G HA3 0.127 4.090 3.960 0.004 0.000 0.227 178 G C 0.398 175.356 174.900 0.096 0.000 0.986 178 G CA 0.298 45.512 45.100 0.191 0.000 0.651 178 G HN 1.496 nan 8.290 nan 0.000 0.523 179 A N -0.378 122.445 122.820 0.005 0.000 2.248 179 A HA 0.721 5.043 4.320 0.004 0.000 0.316 179 A C 1.005 178.565 177.584 -0.040 0.000 1.101 179 A CA 0.462 52.441 52.037 -0.096 0.000 0.875 179 A CB 0.659 19.561 19.000 -0.164 0.000 1.207 179 A HN 0.042 nan 8.150 nan 0.000 0.504 180 D N -0.892 119.478 120.400 -0.050 0.000 2.240 180 D HA 0.131 4.773 4.640 0.004 0.000 0.206 180 D C 0.143 176.439 176.300 -0.007 0.000 0.963 180 D CA 1.136 55.125 54.000 -0.018 0.000 0.863 180 D CB 0.540 41.333 40.800 -0.013 0.000 0.973 180 D HN 0.567 nan 8.370 nan 0.000 0.501 181 E N -0.567 119.623 120.200 -0.016 0.000 2.430 181 E HA 0.561 4.913 4.350 0.004 0.000 0.279 181 E C -1.791 174.805 176.600 -0.006 0.000 1.003 181 E CA -0.864 55.537 56.400 0.003 0.000 0.801 181 E CB 1.798 31.509 29.700 0.019 0.000 1.313 181 E HN -0.071 nan 8.360 nan 0.000 0.459 182 A N 2.401 125.228 122.820 0.010 0.000 2.303 182 A HA 0.692 5.015 4.320 0.004 0.000 0.317 182 A C -1.042 176.546 177.584 0.007 0.000 1.149 182 A CA -0.670 51.374 52.037 0.011 0.000 0.822 182 A CB 0.514 19.532 19.000 0.030 0.000 1.131 182 A HN 0.588 nan 8.150 nan 0.000 0.493 183 L N 2.957 124.179 121.223 -0.001 0.000 2.294 183 L HA 0.582 4.924 4.340 0.004 0.000 0.283 183 L C -1.641 175.222 176.870 -0.011 0.000 1.015 183 L CA -0.741 54.093 54.840 -0.010 0.000 0.831 183 L CB 0.764 42.811 42.059 -0.021 0.000 1.217 183 L HN 0.622 nan 8.230 nan 0.000 0.420 184 L N 5.431 126.643 121.223 -0.020 0.000 2.325 184 L HA 0.490 4.832 4.340 0.004 0.000 0.279 184 L C -0.089 176.758 176.870 -0.038 0.000 1.054 184 L CA 0.013 54.837 54.840 -0.026 0.000 0.804 184 L CB 1.515 43.542 42.059 -0.055 0.000 1.200 184 L HN 0.533 nan 8.230 nan 0.000 0.436 185 L N 1.032 122.234 121.223 -0.034 0.000 2.358 185 L HA 0.503 4.846 4.340 0.004 0.000 0.268 185 L C -0.285 176.571 176.870 -0.023 0.000 1.032 185 L CA -1.123 53.698 54.840 -0.032 0.000 0.805 185 L CB 1.406 43.437 42.059 -0.047 0.000 1.253 185 L HN 0.643 nan 8.230 nan 0.000 0.452 186 D N -0.909 119.496 120.400 0.009 0.000 2.451 186 D HA 0.032 4.674 4.640 0.004 0.000 0.259 186 D C 0.582 176.894 176.300 0.021 0.000 1.201 186 D CA -0.525 53.486 54.000 0.019 0.000 1.028 186 D CB 0.660 41.494 40.800 0.056 0.000 1.095 186 D HN 0.469 nan 8.370 nan 0.000 0.539 187 E N -0.905 119.314 120.200 0.031 0.000 2.265 187 E HA -0.171 4.181 4.350 0.004 0.000 0.196 187 E C 1.105 177.717 176.600 0.019 0.000 0.996 187 E CA 1.142 57.555 56.400 0.022 0.000 0.832 187 E CB -0.055 29.667 29.700 0.036 0.000 0.756 187 E HN 0.471 nan 8.360 nan 0.000 0.491 188 E N -1.555 118.678 120.200 0.054 0.000 2.481 188 E HA 0.191 4.543 4.350 0.004 0.000 0.195 188 E C 1.135 177.706 176.600 -0.047 0.000 1.047 188 E CA 0.723 57.159 56.400 0.060 0.000 0.867 188 E CB 0.360 30.172 29.700 0.188 0.000 0.858 188 E HN 0.321 nan 8.360 nan 0.000 0.513 189 G N -0.855 107.906 108.800 -0.065 0.000 2.179 189 G HA2 -0.270 3.692 3.960 0.004 0.000 0.220 189 G HA3 -0.270 3.692 3.960 0.004 0.000 0.220 189 G C -0.179 174.562 174.900 -0.265 0.000 0.990 189 G CA -0.274 44.714 45.100 -0.187 0.000 0.646 189 G HN 0.225 nan 8.290 nan 0.000 0.517 190 Y N 0.032 120.292 120.300 -0.065 0.000 2.326 190 Y HA 0.532 5.084 4.550 0.004 0.000 0.324 190 Y C 1.302 177.149 175.900 -0.088 0.000 1.291 190 Y CA -0.706 57.345 58.100 -0.081 0.000 1.348 190 Y CB 1.140 39.560 38.460 -0.065 0.000 1.294 190 Y HN 0.043 nan 8.280 nan 0.000 0.525 191 V N 2.313 122.268 119.914 0.068 0.000 2.655 191 V HA 0.150 4.272 4.120 0.004 0.000 0.300 191 V C 0.493 176.592 176.094 0.008 0.000 1.044 191 V CA 0.796 63.089 62.300 -0.011 0.000 1.095 191 V CB 0.442 32.227 31.823 -0.064 0.000 0.952 191 V HN 1.038 nan 8.190 nan 0.000 0.485 192 A N 4.351 127.162 122.820 -0.015 0.000 2.284 192 A HA 0.574 4.896 4.320 0.004 0.000 0.219 192 A C 0.460 178.028 177.584 -0.025 0.000 2.353 192 A CA 0.543 52.569 52.037 -0.019 0.000 1.164 192 A CB 0.319 19.296 19.000 -0.038 0.000 1.293 192 A HN 0.889 nan 8.150 nan 0.000 0.586 193 E N -2.154 118.028 120.200 -0.031 0.000 2.449 193 E HA 0.515 4.868 4.350 0.004 0.000 0.278 193 E C 0.004 176.598 176.600 -0.009 0.000 1.059 193 E CA -0.634 55.758 56.400 -0.012 0.000 0.854 193 E CB 0.496 30.198 29.700 0.004 0.000 1.465 193 E HN 0.549 nan 8.360 nan 0.000 0.462 194 G N -0.146 108.665 108.800 0.019 0.000 2.621 194 G HA2 0.244 4.206 3.960 0.004 0.000 0.271 194 G HA3 0.244 4.206 3.960 0.004 0.000 0.271 194 G C 0.864 175.781 174.900 0.028 0.000 1.236 194 G CA 0.002 45.119 45.100 0.027 0.000 0.958 194 G HN 0.605 nan 8.290 nan 0.000 0.512 195 S N -1.648 114.075 115.700 0.038 0.000 2.442 195 S HA 0.095 4.567 4.470 0.004 0.000 0.236 195 S C 1.504 176.173 174.600 0.115 0.000 1.007 195 S CA 1.296 59.524 58.200 0.046 0.000 0.965 195 S CB 0.044 63.277 63.200 0.055 0.000 0.773 195 S HN 1.473 nan 8.310 nan 0.000 0.504 196 G N -0.148 108.736 108.800 0.140 0.000 5.129 196 G HA2 0.513 4.475 3.960 0.004 0.000 0.253 196 G HA3 0.513 4.475 3.960 0.004 0.000 0.253 196 G C -0.764 174.242 174.900 0.178 0.000 0.912 196 G CA -0.558 44.670 45.100 0.212 0.000 0.729 196 G HN 0.401 nan 8.290 nan 0.000 0.373 197 E N -0.202 120.078 120.200 0.133 0.000 2.383 197 E HA 0.413 4.765 4.350 0.004 0.000 0.275 197 E C -0.842 175.823 176.600 0.108 0.000 0.918 197 E CA -0.741 55.734 56.400 0.126 0.000 0.764 197 E CB 1.462 31.232 29.700 0.116 0.000 1.252 197 E HN 0.195 nan 8.360 nan 0.000 0.449 198 N N 0.670 119.447 118.700 0.127 0.000 2.495 198 N HA 0.448 5.191 4.740 0.004 0.000 0.280 198 N C -0.988 174.594 175.510 0.120 0.000 1.168 198 N CA -0.629 52.481 53.050 0.100 0.000 0.978 198 N CB 0.785 39.338 38.487 0.110 0.000 1.191 198 N HN 0.128 nan 8.380 nan 0.000 0.497 199 L N 1.715 122.949 121.223 0.020 0.000 2.334 199 L HA 0.587 4.929 4.340 0.004 0.000 0.273 199 L C -0.935 175.863 176.870 -0.120 0.000 1.013 199 L CA -0.302 54.549 54.840 0.018 0.000 0.816 199 L CB 0.846 42.901 42.059 -0.006 0.000 1.278 199 L HN 0.551 nan 8.230 nan 0.000 0.431 200 F N 1.794 121.515 119.950 -0.381 0.000 2.626 200 F HA 0.639 5.168 4.527 0.004 0.000 0.311 200 F C -0.162 175.430 175.800 -0.348 0.000 1.088 200 F CA -0.799 56.862 58.000 -0.565 0.000 0.949 200 F CB 2.040 40.154 39.000 -1.476 0.000 1.322 200 F HN 0.326 nan 8.300 nan 0.000 0.461 201 F N -0.789 119.106 119.950 -0.091 0.000 2.645 201 F HA 0.909 5.438 4.527 0.003 0.000 0.310 201 F C -2.067 173.845 175.800 0.187 0.000 1.102 201 F CA -1.387 56.622 58.000 0.015 0.000 0.952 201 F CB 1.199 40.199 39.000 -0.000 0.000 1.326 201 F HN 0.199 nan 8.300 nan 0.000 0.456 202 V N 2.066 122.176 119.914 0.327 0.000 2.604 202 V HA 0.809 4.931 4.120 0.004 0.000 0.305 202 V C -0.989 175.300 176.094 0.326 0.000 1.043 202 V CA -0.620 61.831 62.300 0.251 0.000 0.888 202 V CB 1.726 33.673 31.823 0.207 0.000 0.995 202 V HN 0.867 nan 8.190 nan 0.000 0.429 203 R N 2.724 123.429 120.500 0.342 0.000 2.522 203 R HA 0.492 4.834 4.340 0.004 0.000 0.283 203 R C -0.965 175.491 176.300 0.259 0.000 1.074 203 R CA -0.316 55.970 56.100 0.311 0.000 0.925 203 R CB 0.854 31.357 30.300 0.338 0.000 1.205 203 R HN 0.721 nan 8.270 nan 0.000 0.436 204 D N 3.789 124.297 120.400 0.180 0.000 2.689 204 D HA -0.180 4.462 4.640 0.004 0.000 0.237 204 D C 0.781 177.158 176.300 0.128 0.000 1.148 204 D CA 2.219 56.304 54.000 0.140 0.000 0.656 204 D CB -1.101 39.780 40.800 0.135 0.000 1.050 204 D HN 1.053 nan 8.370 nan 0.000 0.426 205 G N -2.492 106.386 108.800 0.130 0.000 2.234 205 G HA2 -0.339 3.623 3.960 0.004 0.000 0.260 205 G HA3 -0.339 3.623 3.960 0.004 0.000 0.260 205 G C 0.434 175.398 174.900 0.107 0.000 0.987 205 G CA 0.348 45.525 45.100 0.128 0.000 0.625 205 G HN 0.662 nan 8.290 nan 0.000 0.532 206 V N 2.012 121.959 119.914 0.055 0.000 2.481 206 V HA 0.567 4.689 4.120 0.004 0.000 0.286 206 V C 0.825 176.767 176.094 -0.253 0.000 1.042 206 V CA -0.622 61.599 62.300 -0.132 0.000 0.928 206 V CB 1.713 33.366 31.823 -0.284 0.000 0.986 206 V HN 0.306 nan 8.190 nan 0.000 0.462 207 I N 4.885 125.277 120.570 -0.296 0.000 2.342 207 I HA 0.330 4.502 4.170 0.004 0.000 0.291 207 I C -0.997 174.832 176.117 -0.481 0.000 1.010 207 I CA -0.271 60.893 61.300 -0.226 0.000 1.308 207 I CB 0.743 38.703 38.000 -0.067 0.000 1.400 207 I HN 0.525 nan 8.210 nan 0.000 0.488 208 Y N 5.188 125.249 120.300 -0.398 0.000 2.334 208 Y HA 0.587 5.139 4.550 0.003 0.000 0.336 208 Y C 0.440 176.029 175.900 -0.518 0.000 0.960 208 Y CA -0.709 57.030 58.100 -0.602 0.000 1.164 208 Y CB 1.567 39.218 38.460 -1.349 0.000 1.155 208 Y HN 0.579 nan 8.280 nan 0.000 0.478 209 A N 3.774 126.391 122.820 -0.338 0.000 2.306 209 A HA 0.669 4.991 4.320 0.004 0.000 0.314 209 A C -0.878 176.435 177.584 -0.453 0.000 1.164 209 A CA -0.593 50.997 52.037 -0.745 0.000 0.822 209 A CB 0.515 19.081 19.000 -0.724 0.000 1.130 209 A HN 0.670 nan 8.150 nan 0.000 0.496 210 L N 1.763 122.708 121.223 -0.463 0.000 2.417 210 L HA 0.216 4.558 4.340 0.004 0.000 0.268 210 L C 0.980 177.687 176.870 -0.272 0.000 1.158 210 L CA 0.457 55.157 54.840 -0.234 0.000 0.819 210 L CB 0.392 42.357 42.059 -0.157 0.000 1.112 210 L HN 0.797 nan 8.230 nan 0.000 0.458 211 E N 1.710 121.792 120.200 -0.197 0.000 2.428 211 E HA -0.041 4.311 4.350 0.004 0.000 0.257 211 E C 0.582 177.071 176.600 -0.185 0.000 1.197 211 E CA -0.310 55.955 56.400 -0.226 0.000 0.974 211 E CB 0.364 29.981 29.700 -0.139 0.000 0.976 211 E HN 0.466 nan 8.360 nan 0.000 0.463 212 H N 0.874 119.906 119.070 -0.063 0.000 2.423 212 H HA -0.136 4.422 4.556 0.004 0.000 0.297 212 H C 1.816 177.126 175.328 -0.030 0.000 1.075 212 H CA 1.141 57.163 56.048 -0.044 0.000 1.342 212 H CB -0.277 29.468 29.762 -0.028 0.000 1.395 212 H HN 0.708 nan 8.280 nan 0.000 0.530 213 S N 0.361 116.107 115.700 0.076 0.000 4.135 213 S HA -0.328 4.144 4.470 0.004 0.000 0.538 213 S C 1.728 176.365 174.600 0.062 0.000 1.522 213 S CA 2.954 61.176 58.200 0.037 0.000 3.869 213 S CB -1.468 61.730 63.200 -0.004 0.000 1.628 213 S HN 0.377 nan 8.310 nan 0.000 0.492 214 V N -0.206 119.744 119.914 0.061 0.000 3.444 214 V HA 0.444 4.566 4.120 0.004 0.000 0.308 214 V C 0.497 176.659 176.094 0.113 0.000 1.371 214 V CA -0.099 62.259 62.300 0.097 0.000 1.141 214 V CB -1.174 30.714 31.823 0.108 0.000 1.037 214 V HN 0.588 nan 8.190 nan 0.000 0.433 215 N N 0.970 119.722 118.700 0.085 0.000 2.434 215 N HA 0.462 5.205 4.740 0.004 0.000 0.266 215 N C -0.592 174.971 175.510 0.089 0.000 1.223 215 N CA -0.531 52.569 53.050 0.084 0.000 0.972 215 N CB 1.727 40.255 38.487 0.069 0.000 1.207 215 N HN 0.275 nan 8.380 nan 0.000 0.525 216 L N 0.632 121.908 121.223 0.089 0.000 2.397 216 L HA 0.110 4.452 4.340 0.004 0.000 0.271 216 L C 0.246 177.145 176.870 0.049 0.000 1.148 216 L CA 0.118 54.996 54.840 0.064 0.000 0.825 216 L CB 0.264 42.381 42.059 0.097 0.000 1.117 216 L HN 0.422 nan 8.230 nan 0.000 0.456 217 E N 4.003 124.177 120.200 -0.044 0.000 1.814 217 E HA 0.216 4.568 4.350 0.004 0.000 0.264 217 E C 0.167 176.777 176.600 0.016 0.000 1.179 217 E CA -0.219 56.131 56.400 -0.083 0.000 0.972 217 E CB 0.132 29.626 29.700 -0.344 0.000 1.077 217 E HN 0.841 nan 8.360 nan 0.000 0.417 218 G N 2.268 111.121 108.800 0.089 0.000 2.353 218 G HA2 -0.035 3.927 3.960 0.004 0.000 0.239 218 G HA3 -0.035 3.927 3.960 0.004 0.000 0.239 218 G C 0.788 175.716 174.900 0.046 0.000 1.295 218 G CA -0.303 44.845 45.100 0.081 0.000 0.884 218 G HN 0.569 nan 8.290 nan 0.000 0.537 219 I N 1.403 121.965 120.570 -0.013 0.000 2.617 219 I HA -0.107 4.065 4.170 0.004 0.000 0.256 219 I C 2.701 178.815 176.117 -0.005 0.000 1.167 219 I CA 0.976 62.223 61.300 -0.088 0.000 1.469 219 I CB -0.005 37.827 38.000 -0.281 0.000 1.098 219 I HN 0.499 nan 8.210 nan 0.000 0.436 220 T N 0.311 114.905 114.554 0.066 0.000 2.812 220 T HA -0.151 4.201 4.350 0.004 0.000 0.264 220 T C 1.987 176.707 174.700 0.033 0.000 1.042 220 T CA 0.948 63.065 62.100 0.028 0.000 1.140 220 T CB -0.233 68.612 68.868 -0.038 0.000 0.870 220 T HN 0.310 nan 8.240 nan 0.000 0.445 221 R N 1.283 121.869 120.500 0.142 0.000 2.083 221 R HA -0.185 4.157 4.340 0.004 0.000 0.237 221 R C 2.165 178.622 176.300 0.262 0.000 1.137 221 R CA 2.260 58.553 56.100 0.322 0.000 0.951 221 R CB -0.508 29.953 30.300 0.268 0.000 0.851 221 R HN 0.396 nan 8.270 nan 0.000 0.434 222 D N -0.389 120.097 120.400 0.143 0.000 2.104 222 D HA -0.127 4.516 4.640 0.004 0.000 0.194 222 D C 1.696 178.062 176.300 0.111 0.000 0.994 222 D CA 1.986 56.056 54.000 0.117 0.000 0.830 222 D CB 0.050 40.881 40.800 0.051 0.000 0.959 222 D HN 0.204 nan 8.370 nan 0.000 0.452 223 S N -0.798 114.901 115.700 -0.002 0.000 2.368 223 S HA -0.133 4.339 4.470 0.004 0.000 0.225 223 S C 2.176 176.851 174.600 0.126 0.000 1.030 223 S CA 0.982 59.144 58.200 -0.063 0.000 0.999 223 S CB -0.292 62.801 63.200 -0.179 0.000 0.844 223 S HN 0.186 nan 8.310 nan 0.000 0.459 224 V N 2.004 121.953 119.914 0.059 0.000 2.407 224 V HA -0.138 3.984 4.120 0.004 0.000 0.248 224 V C 2.026 178.178 176.094 0.097 0.000 1.055 224 V CA 1.365 63.661 62.300 -0.005 0.000 1.049 224 V CB -0.708 30.988 31.823 -0.211 0.000 0.662 224 V HN 0.444 nan 8.190 nan 0.000 0.455 225 I N -0.243 120.453 120.570 0.210 0.000 2.252 225 I HA -0.228 3.944 4.170 0.004 0.000 0.245 225 I C 2.759 179.000 176.117 0.205 0.000 1.102 225 I CA 1.680 63.121 61.300 0.234 0.000 1.385 225 I CB -0.401 37.739 38.000 0.233 0.000 1.064 225 I HN 0.221 nan 8.210 nan 0.000 0.414 226 R N 1.478 122.125 120.500 0.245 0.000 2.073 226 R HA -0.163 4.179 4.340 0.004 0.000 0.234 226 R C 2.335 178.801 176.300 0.276 0.000 1.134 226 R CA 1.602 57.872 56.100 0.284 0.000 0.952 226 R CB -0.234 30.323 30.300 0.427 0.000 0.850 226 R HN 0.282 nan 8.270 nan 0.000 0.433 227 I N 0.859 121.576 120.570 0.246 0.000 2.179 227 I HA -0.262 3.910 4.170 0.004 0.000 0.242 227 I C 2.617 178.866 176.117 0.220 0.000 1.088 227 I CA 1.332 62.757 61.300 0.209 0.000 1.357 227 I CB -0.433 37.625 38.000 0.096 0.000 1.051 227 I HN 0.327 nan 8.210 nan 0.000 0.409 228 A N 0.909 123.840 122.820 0.186 0.000 1.883 228 A HA -0.246 4.077 4.320 0.004 0.000 0.217 228 A C 2.318 180.079 177.584 0.295 0.000 1.186 228 A CA 1.801 53.989 52.037 0.251 0.000 0.624 228 A CB -0.500 18.570 19.000 0.116 0.000 0.822 228 A HN 0.330 nan 8.150 nan 0.000 0.444 229 K N -0.517 120.006 120.400 0.205 0.000 2.057 229 K HA -0.142 4.180 4.320 0.004 0.000 0.207 229 K C 1.501 178.179 176.600 0.130 0.000 1.049 229 K CA 1.407 57.788 56.287 0.155 0.000 0.931 229 K CB -0.256 32.321 32.500 0.127 0.000 0.714 229 K HN 0.384 nan 8.250 nan 0.000 0.440 230 D N 0.983 121.479 120.400 0.159 0.000 2.178 230 D HA -0.116 4.526 4.640 0.004 0.000 0.201 230 D C 1.680 178.033 176.300 0.087 0.000 0.980 230 D CA 0.956 55.032 54.000 0.127 0.000 0.842 230 D CB -0.018 40.902 40.800 0.199 0.000 0.948 230 D HN 0.158 nan 8.370 nan 0.000 0.472 231 L N -0.797 120.494 121.223 0.115 0.000 2.552 231 L HA 0.117 4.460 4.340 0.004 0.000 0.227 231 L C 1.594 178.386 176.870 -0.130 0.000 1.146 231 L CA 0.613 55.467 54.840 0.023 0.000 0.858 231 L CB -0.010 42.113 42.059 0.107 0.000 0.969 231 L HN 0.164 nan 8.230 nan 0.000 0.451 232 G N -1.830 106.930 108.800 -0.067 0.000 2.179 232 G HA2 -0.271 3.691 3.960 0.004 0.000 0.220 232 G HA3 -0.271 3.691 3.960 0.004 0.000 0.220 232 G C -0.019 174.808 174.900 -0.121 0.000 0.990 232 G CA -0.596 44.434 45.100 -0.116 0.000 0.646 232 G HN 0.167 nan 8.290 nan 0.000 0.517 233 Y N 1.158 121.465 120.300 0.011 0.000 2.326 233 Y HA 0.486 5.038 4.550 0.003 0.000 0.333 233 Y C 0.954 176.846 175.900 -0.014 0.000 1.240 233 Y CA -0.050 58.050 58.100 -0.001 0.000 1.365 233 Y CB 0.677 39.140 38.460 0.005 0.000 1.289 233 Y HN 0.261 nan 8.280 nan 0.000 0.548 234 E N 1.746 122.030 120.200 0.140 0.000 2.259 234 E HA 0.480 4.832 4.350 0.004 0.000 0.281 234 E C -1.678 174.902 176.600 -0.033 0.000 1.027 234 E CA -0.447 55.970 56.400 0.027 0.000 0.838 234 E CB 0.788 30.478 29.700 -0.017 0.000 1.066 234 E HN 0.430 nan 8.360 nan 0.000 0.401 235 V N 4.993 124.877 119.914 -0.051 0.000 2.487 235 V HA 0.278 4.401 4.120 0.004 0.000 0.298 235 V C -0.429 175.573 176.094 -0.154 0.000 1.028 235 V CA -0.725 61.514 62.300 -0.102 0.000 0.860 235 V CB 1.623 33.451 31.823 0.008 0.000 0.991 235 V HN 0.756 nan 8.190 nan 0.000 0.427 236 Q N 2.551 122.180 119.800 -0.286 0.000 2.345 236 Q HA 0.730 5.072 4.340 0.004 0.000 0.268 236 Q C -1.407 174.511 176.000 -0.136 0.000 1.054 236 Q CA -0.811 54.870 55.803 -0.202 0.000 0.835 236 Q CB 3.125 31.719 28.738 -0.240 0.000 1.339 236 Q HN 0.559 nan 8.270 nan 0.000 0.447 237 V N 2.682 122.549 119.914 -0.078 0.000 2.384 237 V HA 0.579 4.701 4.120 0.004 0.000 0.287 237 V C -0.204 175.866 176.094 -0.041 0.000 1.020 237 V CA -0.519 61.720 62.300 -0.102 0.000 0.850 237 V CB 1.283 33.023 31.823 -0.138 0.000 0.987 237 V HN 0.623 nan 8.190 nan 0.000 0.436 238 V N 2.516 122.416 119.914 -0.023 0.000 3.181 238 V HA 0.710 4.832 4.120 0.004 0.000 0.308 238 V C -0.564 175.516 176.094 -0.023 0.000 1.214 238 V CA -1.309 60.997 62.300 0.009 0.000 1.053 238 V CB 2.119 34.000 31.823 0.098 0.000 1.069 238 V HN 0.838 nan 8.190 nan 0.000 0.441 239 R N 1.152 121.621 120.500 -0.052 0.000 2.404 239 R HA 0.840 5.182 4.340 0.004 0.000 0.291 239 R C -0.383 175.907 176.300 -0.016 0.000 1.025 239 R CA 0.325 56.359 56.100 -0.111 0.000 0.991 239 R CB 1.348 31.478 30.300 -0.284 0.000 1.053 239 R HN 1.401 nan 8.270 nan 0.000 0.479 240 A N 2.171 125.007 122.820 0.027 0.000 2.454 240 A HA 0.543 4.865 4.320 0.004 0.000 0.302 240 A C -0.682 176.927 177.584 0.042 0.000 1.079 240 A CA -0.727 51.318 52.037 0.012 0.000 0.731 240 A CB 1.766 20.736 19.000 -0.050 0.000 1.299 240 A HN 0.834 nan 8.150 nan 0.000 0.413 241 T N -1.728 112.771 114.554 -0.091 0.000 2.952 241 T HA 0.456 4.808 4.350 0.004 0.000 0.286 241 T C 1.214 175.713 174.700 -0.334 0.000 1.024 241 T CA -0.242 61.757 62.100 -0.167 0.000 1.029 241 T CB 1.268 70.023 68.868 -0.188 0.000 1.094 241 T HN 0.872 nan 8.240 nan 0.000 0.515 242 R N 1.038 121.305 120.500 -0.387 0.000 2.105 242 R HA -0.130 4.212 4.340 0.004 0.000 0.239 242 R C 1.004 176.694 176.300 -1.017 0.000 1.135 242 R CA 2.026 57.751 56.100 -0.625 0.000 0.967 242 R CB -0.968 28.998 30.300 -0.556 0.000 0.861 242 R HN 0.759 nan 8.270 nan 0.000 0.442 243 D N 0.489 120.466 120.400 -0.704 0.000 2.347 243 D HA -0.126 4.517 4.640 0.004 0.000 0.215 243 D C 1.581 177.688 176.300 -0.322 0.000 0.976 243 D CA 0.608 54.308 54.000 -0.500 0.000 0.884 243 D CB -0.227 40.493 40.800 -0.133 0.000 0.915 243 D HN 0.455 nan 8.370 nan 0.000 0.526 244 Q N -0.077 119.483 119.800 -0.401 0.000 2.187 244 Q HA 0.097 4.439 4.340 0.004 0.000 0.199 244 Q C 2.326 177.983 176.000 -0.572 0.000 0.957 244 Q CA 0.494 56.035 55.803 -0.438 0.000 0.857 244 Q CB 0.139 28.562 28.738 -0.525 0.000 0.929 244 Q HN 0.338 nan 8.270 nan 0.000 0.453 245 L N -0.775 120.089 121.223 -0.598 0.000 2.072 245 L HA -0.145 4.198 4.340 0.004 0.000 0.205 245 L C 2.029 178.825 176.870 -0.124 0.000 1.079 245 L CA 1.169 55.743 54.840 -0.443 0.000 0.752 245 L CB -0.613 41.227 42.059 -0.365 0.000 0.906 245 L HN 0.324 nan 8.230 nan 0.000 0.436 246 Y N -0.088 120.123 120.300 -0.147 0.000 2.207 246 Y HA -0.244 4.309 4.550 0.005 0.000 0.287 246 Y C 2.447 178.314 175.900 -0.056 0.000 1.156 246 Y CA 0.651 58.703 58.100 -0.081 0.000 1.182 246 Y CB -0.195 38.224 38.460 -0.068 0.000 0.979 246 Y HN 0.216 nan 8.280 nan 0.000 0.521 247 M N -0.307 119.343 119.600 0.083 0.000 2.495 247 M HA 0.206 4.689 4.480 0.004 0.000 0.237 247 M C 0.777 177.109 176.300 0.052 0.000 1.131 247 M CA -0.295 55.037 55.300 0.053 0.000 1.032 247 M CB 0.204 32.819 32.600 0.025 0.000 1.513 247 M HN 0.031 nan 8.290 nan 0.000 0.488 248 A N 0.889 123.737 122.820 0.047 0.000 2.366 248 A HA 0.096 4.418 4.320 0.004 0.000 0.249 248 A C 0.609 178.282 177.584 0.149 0.000 1.084 248 A CA -0.318 51.804 52.037 0.141 0.000 0.794 248 A CB 0.348 19.471 19.000 0.206 0.000 1.034 248 A HN 0.262 nan 8.150 nan 0.000 0.491 249 D N 0.180 120.687 120.400 0.178 0.000 2.183 249 D HA 0.023 4.665 4.640 0.004 0.000 0.203 249 D C 0.293 176.682 176.300 0.149 0.000 0.969 249 D CA 1.385 55.471 54.000 0.144 0.000 0.842 249 D CB 0.288 41.173 40.800 0.142 0.000 0.957 249 D HN 0.724 nan 8.370 nan 0.000 0.484 250 E N -0.804 119.514 120.200 0.196 0.000 2.413 250 E HA 0.528 4.881 4.350 0.004 0.000 0.277 250 E C -1.338 175.420 176.600 0.263 0.000 0.958 250 E CA -0.691 55.834 56.400 0.209 0.000 0.779 250 E CB 3.320 33.149 29.700 0.216 0.000 1.278 250 E HN -0.292 nan 8.360 nan 0.000 0.456 251 V N 2.007 122.071 119.914 0.249 0.000 2.888 251 V HA 0.631 4.754 4.120 0.004 0.000 0.309 251 V C -1.298 174.965 176.094 0.281 0.000 1.114 251 V CA -0.831 61.598 62.300 0.214 0.000 0.940 251 V CB 1.404 33.306 31.823 0.132 0.000 1.021 251 V HN 0.663 nan 8.190 nan 0.000 0.426 252 F N 1.747 121.771 119.950 0.123 0.000 2.668 252 F HA 0.887 5.416 4.527 0.003 0.000 0.309 252 F C -1.030 174.831 175.800 0.101 0.000 1.117 252 F CA -1.269 56.763 58.000 0.054 0.000 0.951 252 F CB 1.828 40.800 39.000 -0.047 0.000 1.323 252 F HN 0.343 nan 8.300 nan 0.000 0.451 253 M N 1.745 121.511 119.600 0.277 0.000 2.598 253 M HA 0.683 5.165 4.480 0.004 0.000 0.317 253 M C -0.836 175.586 176.300 0.204 0.000 1.179 253 M CA -0.738 54.680 55.300 0.198 0.000 0.936 253 M CB 2.728 35.408 32.600 0.133 0.000 1.713 253 M HN 0.845 nan 8.290 nan 0.000 0.460 254 T N -1.113 113.550 114.554 0.182 0.000 2.900 254 T HA 0.951 5.303 4.350 0.004 0.000 0.295 254 T C -0.435 174.321 174.700 0.093 0.000 1.044 254 T CA -0.758 61.395 62.100 0.088 0.000 0.995 254 T CB 2.166 71.093 68.868 0.100 0.000 1.072 254 T HN 1.027 nan 8.240 nan 0.000 0.473 255 G N 0.275 109.101 108.800 0.042 0.000 2.489 255 G HA2 0.446 4.408 3.960 0.004 0.000 0.291 255 G HA3 0.446 4.408 3.960 0.004 0.000 0.291 255 G C 0.260 175.220 174.900 0.100 0.000 1.487 255 G CA -0.209 44.954 45.100 0.106 0.000 0.795 255 G HN 0.619 nan 8.290 nan 0.000 0.513 256 T N 0.893 115.551 114.554 0.173 0.000 2.720 256 T HA -0.047 4.305 4.350 0.004 0.000 0.268 256 T C 2.660 177.423 174.700 0.104 0.000 1.037 256 T CA 2.763 64.969 62.100 0.177 0.000 1.144 256 T CB -0.205 68.793 68.868 0.217 0.000 0.864 256 T HN 0.910 nan 8.240 nan 0.000 0.444 257 A N 0.882 123.801 122.820 0.165 0.000 1.935 257 A HA 0.478 4.800 4.320 0.004 0.000 0.214 257 A C 2.451 180.168 177.584 0.221 0.000 1.178 257 A CA 1.195 53.345 52.037 0.189 0.000 0.640 257 A CB -0.690 18.501 19.000 0.319 0.000 0.825 257 A HN 0.466 nan 8.150 nan 0.000 0.447 258 A N -1.072 121.847 122.820 0.165 0.000 2.167 258 A HA 0.244 4.567 4.320 0.004 0.000 0.214 258 A C 0.906 178.528 177.584 0.063 0.000 1.151 258 A CA 1.140 53.256 52.037 0.131 0.000 0.735 258 A CB -0.342 18.724 19.000 0.110 0.000 0.802 258 A HN 0.601 nan 8.150 nan 0.000 0.467 259 E N -2.176 118.030 120.200 0.010 0.000 3.289 259 E HA -0.255 4.097 4.350 0.004 0.000 0.386 259 E C -0.456 175.977 176.600 -0.279 0.000 1.526 259 E CA 1.611 57.921 56.400 -0.150 0.000 1.519 259 E CB -1.098 28.627 29.700 0.042 0.000 1.657 259 E HN 0.264 nan 8.360 nan 0.000 0.479 260 V N 1.271 121.034 119.914 -0.251 0.000 2.350 260 V HA 0.348 4.470 4.120 0.004 0.000 0.285 260 V C -0.391 175.650 176.094 -0.087 0.000 1.014 260 V CA -0.228 61.940 62.300 -0.221 0.000 0.831 260 V CB 1.613 33.215 31.823 -0.369 0.000 1.000 260 V HN 0.422 nan 8.190 nan 0.000 0.433 261 T N 8.039 122.601 114.554 0.014 0.000 2.772 261 T HA 0.419 4.772 4.350 0.004 0.000 0.288 261 T C -2.665 172.092 174.700 0.096 0.000 0.994 261 T CA -1.281 60.848 62.100 0.048 0.000 0.951 261 T CB 1.840 70.750 68.868 0.071 0.000 0.933 261 T HN 0.337 nan 8.240 nan 0.000 0.447 262 P HA 0.249 nan 4.420 nan 0.000 0.271 262 P C -0.904 176.456 177.300 0.101 0.000 1.216 262 P CA -0.414 62.744 63.100 0.096 0.000 0.776 262 P CB 0.613 32.335 31.700 0.036 0.000 0.881 263 V N 2.701 122.689 119.914 0.124 0.000 2.357 263 V HA 0.143 4.265 4.120 0.004 0.000 0.284 263 V C 1.172 177.307 176.094 0.070 0.000 1.018 263 V CA 0.158 62.508 62.300 0.082 0.000 0.841 263 V CB 1.143 33.016 31.823 0.084 0.000 0.991 263 V HN 0.667 nan 8.190 nan 0.000 0.437 264 S N 3.694 119.419 115.700 0.041 0.000 2.503 264 S HA 0.355 4.827 4.470 0.004 0.000 0.215 264 S C 0.300 174.913 174.600 0.022 0.000 1.003 264 S CA -0.033 58.189 58.200 0.037 0.000 0.910 264 S CB 0.300 63.519 63.200 0.031 0.000 0.790 264 S HN 0.649 nan 8.310 nan 0.000 0.514 265 M N 0.799 120.395 119.600 -0.006 0.000 2.414 265 M HA 0.546 5.028 4.480 0.004 0.000 0.287 265 M C -2.544 173.708 176.300 -0.079 0.000 1.181 265 M CA -0.647 54.630 55.300 -0.039 0.000 0.933 265 M CB 1.893 34.454 32.600 -0.064 0.000 1.732 265 M HN 0.127 nan 8.290 nan 0.000 0.486 266 I N 3.999 124.532 120.570 -0.063 0.000 2.534 266 I HA 0.324 4.496 4.170 0.004 0.000 0.288 266 I C -0.747 175.311 176.117 -0.099 0.000 1.077 266 I CA -0.509 60.766 61.300 -0.042 0.000 1.051 266 I CB 2.039 40.118 38.000 0.132 0.000 1.234 266 I HN 0.788 nan 8.210 nan 0.000 0.425 267 D N 5.326 125.600 120.400 -0.211 0.000 2.708 267 D HA -0.240 4.403 4.640 0.004 0.000 0.236 267 D C -0.110 176.116 176.300 -0.124 0.000 1.146 267 D CA 1.183 55.066 54.000 -0.196 0.000 0.662 267 D CB -0.877 39.928 40.800 0.009 0.000 1.059 267 D HN 0.810 nan 8.370 nan 0.000 0.428 268 W N -2.017 119.252 121.300 -0.051 0.000 3.520 268 W HA -0.319 4.343 4.660 0.002 0.000 0.305 268 W C 0.728 177.189 176.519 -0.097 0.000 1.150 268 W CA 0.334 57.643 57.345 -0.060 0.000 0.656 268 W CB -2.077 27.351 29.460 -0.054 0.000 2.198 268 W HN 0.145 nan 8.180 nan 0.000 1.417 269 R N 1.536 122.012 120.500 -0.040 0.000 2.310 269 R HA 0.303 4.645 4.340 0.004 0.000 0.324 269 R C -1.979 174.291 176.300 -0.050 0.000 0.955 269 R CA -1.877 54.160 56.100 -0.105 0.000 0.830 269 R CB 0.868 30.953 30.300 -0.359 0.000 1.154 269 R HN -0.257 nan 8.270 nan 0.000 0.458 270 P HA 0.010 nan 4.420 nan 0.000 0.268 270 P C -0.397 176.919 177.300 0.027 0.000 1.204 270 P CA 0.030 63.140 63.100 0.017 0.000 0.768 270 P CB 0.839 32.556 31.700 0.028 0.000 0.842 271 I N 2.626 123.222 120.570 0.044 0.000 2.304 271 I HA 0.247 4.420 4.170 0.004 0.000 0.291 271 I C 1.707 177.865 176.117 0.068 0.000 1.018 271 I CA 0.550 61.890 61.300 0.067 0.000 1.260 271 I CB -0.326 37.722 38.000 0.081 0.000 1.390 271 I HN 0.760 nan 8.210 nan 0.000 0.475 272 G N 7.861 116.704 108.800 0.071 0.000 2.629 272 G HA2 -0.380 3.582 3.960 0.004 0.000 0.313 272 G HA3 -0.380 3.582 3.960 0.004 0.000 0.313 272 G C 0.977 175.910 174.900 0.055 0.000 1.217 272 G CA 0.672 45.813 45.100 0.069 0.000 0.994 272 G HN 0.768 nan 8.290 nan 0.000 0.549 273 K N 1.975 122.407 120.400 0.054 0.000 2.504 273 K HA 0.334 4.656 4.320 0.004 0.000 0.195 273 K C 1.798 178.423 176.600 0.041 0.000 1.036 273 K CA 1.432 57.745 56.287 0.044 0.000 0.984 273 K CB -0.149 32.377 32.500 0.043 0.000 0.788 273 K HN 2.414 nan 8.250 nan 0.000 0.488 274 G N 1.054 109.880 108.800 0.044 0.000 2.175 274 G HA2 -0.280 3.682 3.960 0.004 0.000 0.244 274 G HA3 -0.280 3.682 3.960 0.004 0.000 0.244 274 G C 0.194 175.117 174.900 0.039 0.000 0.982 274 G CA 0.540 45.664 45.100 0.040 0.000 0.641 274 G HN 0.707 nan 8.290 nan 0.000 0.527 275 T N -2.892 111.686 114.554 0.040 0.000 2.812 275 T HA 0.854 5.206 4.350 0.004 0.000 0.294 275 T C 0.292 175.016 174.700 0.041 0.000 1.159 275 T CA 0.375 62.498 62.100 0.037 0.000 1.008 275 T CB 1.517 70.404 68.868 0.032 0.000 1.289 275 T HN 1.868 nan 8.240 nan 0.000 0.514 276 A N 0.364 123.205 122.820 0.035 0.000 2.567 276 A HA 0.548 4.870 4.320 0.004 0.000 0.240 276 A C 0.945 178.548 177.584 0.031 0.000 1.053 276 A CA 0.299 52.355 52.037 0.033 0.000 0.755 276 A CB -0.883 18.128 19.000 0.018 0.000 0.978 276 A HN 1.340 nan 8.150 nan 0.000 0.507 277 G N 1.820 110.642 108.800 0.036 0.000 2.502 277 G HA2 0.526 4.488 3.960 0.004 0.000 0.305 277 G HA3 0.526 4.488 3.960 0.004 0.000 0.305 277 G C -1.089 173.818 174.900 0.011 0.000 1.190 277 G CA -0.833 44.289 45.100 0.037 0.000 0.933 277 G HN 0.490 nan 8.290 nan 0.000 0.503 278 P HA -0.115 nan 4.420 nan 0.000 0.216 278 P C 1.956 179.252 177.300 -0.007 0.000 1.153 278 P CA 0.888 63.998 63.100 0.018 0.000 0.848 278 P CB 0.132 31.860 31.700 0.046 0.000 0.787 279 V N 1.164 121.065 119.914 -0.022 0.000 2.261 279 V HA -0.220 3.902 4.120 0.004 0.000 0.246 279 V C 2.959 178.872 176.094 -0.301 0.000 1.047 279 V CA 2.394 64.615 62.300 -0.131 0.000 1.015 279 V CB -1.809 29.916 31.823 -0.163 0.000 0.642 279 V HN 0.109 nan 8.190 nan 0.000 0.446 280 A N -0.310 122.321 122.820 -0.314 0.000 1.902 280 A HA -0.143 4.180 4.320 0.004 0.000 0.217 280 A C 2.227 179.596 177.584 -0.357 0.000 1.181 280 A CA 1.762 53.468 52.037 -0.553 0.000 0.623 280 A CB -0.555 18.254 19.000 -0.319 0.000 0.818 280 A HN 0.506 nan 8.150 nan 0.000 0.443 281 L N -1.255 119.860 121.223 -0.179 0.000 2.093 281 L HA -0.157 4.186 4.340 0.004 0.000 0.208 281 L C 2.807 179.618 176.870 -0.099 0.000 1.085 281 L CA 1.696 56.471 54.840 -0.109 0.000 0.755 281 L CB -0.433 41.597 42.059 -0.048 0.000 0.904 281 L HN 0.456 nan 8.230 nan 0.000 0.435 282 R N 0.533 120.980 120.500 -0.088 0.000 2.075 282 R HA -0.124 4.218 4.340 0.004 0.000 0.232 282 R C 2.342 178.602 176.300 -0.068 0.000 1.126 282 R CA 1.167 57.246 56.100 -0.035 0.000 0.963 282 R CB -0.137 30.189 30.300 0.043 0.000 0.858 282 R HN 0.293 nan 8.270 nan 0.000 0.435 283 L N 0.296 121.408 121.223 -0.185 0.000 2.083 283 L HA -0.162 4.180 4.340 0.004 0.000 0.209 283 L C 2.890 179.652 176.870 -0.179 0.000 1.083 283 L CA 1.450 56.153 54.840 -0.228 0.000 0.752 283 L CB -0.512 41.246 42.059 -0.501 0.000 0.899 283 L HN 0.286 nan 8.230 nan 0.000 0.433 284 R N 0.477 120.850 120.500 -0.212 0.000 2.073 284 R HA -0.240 4.102 4.340 0.004 0.000 0.234 284 R C 2.252 178.539 176.300 -0.020 0.000 1.134 284 R CA 1.909 57.936 56.100 -0.121 0.000 0.952 284 R CB -0.078 30.148 30.300 -0.122 0.000 0.850 284 R HN 0.217 nan 8.270 nan 0.000 0.433 285 E N 0.174 120.354 120.200 -0.032 0.000 2.077 285 E HA -0.126 4.226 4.350 0.004 0.000 0.193 285 E C 1.831 178.428 176.600 -0.005 0.000 0.989 285 E CA 1.733 58.127 56.400 -0.011 0.000 0.800 285 E CB -0.214 29.481 29.700 -0.008 0.000 0.746 285 E HN 0.213 nan 8.360 nan 0.000 0.452 286 V N 0.456 120.377 119.914 0.012 0.000 2.515 286 V HA -0.217 3.905 4.120 0.004 0.000 0.250 286 V C 2.145 178.247 176.094 0.013 0.000 1.058 286 V CA 1.933 64.254 62.300 0.035 0.000 1.064 286 V CB -0.785 31.083 31.823 0.075 0.000 0.675 286 V HN 0.405 nan 8.190 nan 0.000 0.461 287 Y N 0.501 120.720 120.300 -0.134 0.000 2.181 287 Y HA -0.202 4.350 4.550 0.004 0.000 0.288 287 Y C 2.226 177.957 175.900 -0.282 0.000 1.146 287 Y CA 1.632 59.604 58.100 -0.214 0.000 1.164 287 Y CB -0.107 38.206 38.460 -0.246 0.000 0.982 287 Y HN 0.140 nan 8.280 nan 0.000 0.515 288 L N 0.025 121.121 121.223 -0.211 0.000 2.083 288 L HA -0.203 4.140 4.340 0.004 0.000 0.209 288 L C 2.244 178.925 176.870 -0.315 0.000 1.083 288 L CA 1.645 56.285 54.840 -0.334 0.000 0.752 288 L CB -0.520 41.463 42.059 -0.127 0.000 0.899 288 L HN 0.314 nan 8.230 nan 0.000 0.433 289 E N 0.120 120.218 120.200 -0.170 0.000 2.106 289 E HA -0.173 4.179 4.350 0.004 0.000 0.192 289 E C 2.315 178.859 176.600 -0.093 0.000 0.984 289 E CA 1.039 57.383 56.400 -0.093 0.000 0.806 289 E CB -0.101 29.590 29.700 -0.015 0.000 0.750 289 E HN 0.492 nan 8.360 nan 0.000 0.458 290 A N 1.189 123.933 122.820 -0.127 0.000 1.873 290 A HA -0.144 4.178 4.320 0.004 0.000 0.215 290 A C 2.526 180.018 177.584 -0.153 0.000 1.186 290 A CA 1.591 53.614 52.037 -0.024 0.000 0.616 290 A CB -0.896 18.080 19.000 -0.040 0.000 0.823 290 A HN 0.242 nan 8.150 nan 0.000 0.442 291 V N -1.685 117.871 119.914 -0.596 0.000 2.913 291 V HA -0.090 4.032 4.120 0.004 0.000 0.260 291 V C 1.857 177.680 176.094 -0.453 0.000 1.098 291 V CA 2.203 64.054 62.300 -0.748 0.000 1.121 291 V CB -1.655 29.158 31.823 -1.683 0.000 0.714 291 V HN 0.666 nan 8.190 nan 0.000 0.487 292 T N -2.824 111.532 114.554 -0.331 0.000 3.163 292 T HA 0.478 4.831 4.350 0.004 0.000 0.252 292 T C 1.476 176.173 174.700 -0.005 0.000 1.056 292 T CA 0.461 62.482 62.100 -0.132 0.000 0.947 292 T CB -0.068 68.738 68.868 -0.105 0.000 1.016 292 T HN 1.592 nan 8.240 nan 0.000 0.554 293 G N 2.335 111.147 108.800 0.020 0.000 2.176 293 G HA2 -0.262 3.700 3.960 0.004 0.000 0.252 293 G HA3 -0.262 3.700 3.960 0.004 0.000 0.252 293 G C 0.907 175.860 174.900 0.089 0.000 1.024 293 G CA 0.006 45.177 45.100 0.119 0.000 0.755 293 G HN 0.469 nan 8.290 nan 0.000 0.507 294 R N -0.547 119.982 120.500 0.048 0.000 2.312 294 R HA 0.156 4.498 4.340 0.004 0.000 0.205 294 R C 0.760 177.081 176.300 0.035 0.000 0.904 294 R CA 0.224 56.344 56.100 0.035 0.000 1.052 294 R CB 0.216 30.525 30.300 0.016 0.000 1.014 294 R HN 0.404 nan 8.270 nan 0.000 0.503 295 R N 0.852 121.388 120.500 0.060 0.000 2.358 295 R HA 0.292 4.635 4.340 0.004 0.000 0.309 295 R C -2.177 174.101 176.300 -0.036 0.000 1.026 295 R CA -2.067 54.051 56.100 0.030 0.000 0.909 295 R CB 1.295 31.690 30.300 0.159 0.000 1.153 295 R HN -0.175 nan 8.270 nan 0.000 0.515 296 P HA -0.232 nan 4.420 nan 0.000 0.217 296 P C 1.186 178.371 177.300 -0.193 0.000 1.148 296 P CA 1.211 64.255 63.100 -0.093 0.000 0.828 296 P CB 0.344 31.993 31.700 -0.086 0.000 0.783 297 E N -0.791 119.195 120.200 -0.356 0.000 2.265 297 E HA -0.205 4.147 4.350 0.004 0.000 0.196 297 E C 0.732 176.901 176.600 -0.719 0.000 0.996 297 E CA 1.408 57.460 56.400 -0.579 0.000 0.832 297 E CB -0.990 28.218 29.700 -0.820 0.000 0.756 297 E HN 0.449 nan 8.360 nan 0.000 0.491 298 Y N 0.037 120.185 120.300 -0.254 0.000 2.584 298 Y HA 0.231 4.783 4.550 0.004 0.000 0.254 298 Y C 1.793 177.579 175.900 -0.190 0.000 1.177 298 Y CA -0.338 57.506 58.100 -0.427 0.000 1.216 298 Y CB 0.674 38.944 38.460 -0.317 0.000 1.172 298 Y HN -0.010 nan 8.280 nan 0.000 0.529 299 E N 1.170 121.366 120.200 -0.006 0.000 2.209 299 E HA -0.138 4.214 4.350 0.004 0.000 0.196 299 E C 2.384 179.032 176.600 0.081 0.000 0.993 299 E CA 1.431 57.881 56.400 0.084 0.000 0.819 299 E CB -0.345 29.395 29.700 0.067 0.000 0.745 299 E HN 0.507 nan 8.360 nan 0.000 0.477 300 G N -0.541 108.246 108.800 -0.021 0.000 2.498 300 G HA2 -0.214 3.749 3.960 0.004 0.000 0.219 300 G HA3 -0.214 3.749 3.960 0.004 0.000 0.219 300 G C 0.790 175.756 174.900 0.110 0.000 1.119 300 G CA 0.590 45.691 45.100 0.002 0.000 0.766 300 G HN 0.269 nan 8.290 nan 0.000 0.552 301 W N -0.190 121.106 121.300 -0.006 0.000 2.905 301 W HA 0.427 5.089 4.660 0.003 0.000 0.251 301 W C 0.002 176.410 176.519 -0.186 0.000 1.305 301 W CA -0.553 56.692 57.345 -0.168 0.000 1.465 301 W CB -0.333 28.986 29.460 -0.234 0.000 1.122 301 W HN -0.037 nan 8.180 nan 0.000 0.659 302 L N 0.122 121.430 121.223 0.141 0.000 2.322 302 L HA 0.362 4.704 4.340 0.004 0.000 0.279 302 L C 0.417 177.243 176.870 -0.073 0.000 1.036 302 L CA 0.122 54.953 54.840 -0.016 0.000 0.807 302 L CB 1.564 43.535 42.059 -0.146 0.000 1.226 302 L HN -0.423 nan 8.230 nan 0.000 0.433 303 T N 2.369 116.838 114.554 -0.140 0.000 2.864 303 T HA 0.410 4.762 4.350 0.004 0.000 0.310 303 T C -0.745 173.886 174.700 -0.115 0.000 1.040 303 T CA -0.325 61.740 62.100 -0.057 0.000 0.977 303 T CB -0.059 68.792 68.868 -0.028 0.000 0.976 303 T HN 0.101 nan 8.240 nan 0.000 0.459 304 Y N 2.241 122.562 120.300 0.036 0.000 2.402 304 Y HA 0.181 4.733 4.550 0.004 0.000 0.333 304 Y C 1.769 177.680 175.900 0.019 0.000 1.076 304 Y CA -0.700 57.419 58.100 0.032 0.000 1.299 304 Y CB 0.586 39.064 38.460 0.029 0.000 1.197 304 Y HN 0.508 nan 8.280 nan 0.000 0.517 305 V N -0.435 119.556 119.914 0.128 0.000 2.809 305 V HA -0.084 4.038 4.120 0.004 0.000 0.256 305 V C 0.621 176.762 176.094 0.078 0.000 1.080 305 V CA 0.858 63.202 62.300 0.075 0.000 1.102 305 V CB -0.447 31.401 31.823 0.042 0.000 0.705 305 V HN 0.628 nan 8.190 nan 0.000 0.475 306 N N 0.000 118.765 118.700 0.108 0.000 1.763 306 N HA 0.000 4.742 4.740 0.004 0.000 0.220 306 N CA 0.000 53.092 53.050 0.069 0.000 0.885 306 N CB 0.000 38.526 38.487 0.064 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667