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 1bgg_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.471 174.700 -0.382 0.000 1.109 2 T CA 0.000 61.929 62.100 -0.286 0.000 1.349 2 T CB 0.000 68.618 68.868 -0.417 0.000 0.612 3 I N 2.817 123.081 120.570 -0.509 0.000 2.359 3 I HA 0.514 4.683 4.170 -0.000 0.000 0.294 3 I C -1.009 174.716 176.117 -0.654 0.000 0.987 3 I CA -0.720 60.378 61.300 -0.337 0.000 1.225 3 I CB 0.936 38.791 38.000 -0.243 0.000 1.366 3 I HN 0.555 nan 8.210 nan 0.000 0.466 4 F N 4.778 124.659 119.950 -0.116 0.000 2.366 4 F HA 0.335 4.862 4.527 -0.000 0.000 0.366 4 F C 0.242 176.000 175.800 -0.071 0.000 1.096 4 F CA -0.787 56.948 58.000 -0.443 0.000 1.060 4 F CB 1.185 39.885 39.000 -0.501 0.000 1.282 4 F HN 0.377 nan 8.300 nan 0.000 0.450 5 Q N 2.908 122.745 119.800 0.063 0.000 2.267 5 Q HA 0.459 4.799 4.340 -0.000 0.000 0.255 5 Q C -1.429 174.711 176.000 0.235 0.000 0.923 5 Q CA -0.006 55.945 55.803 0.248 0.000 0.925 5 Q CB 0.659 29.452 28.738 0.091 0.000 1.195 5 Q HN 0.454 nan 8.270 nan 0.000 0.417 6 F N 4.321 124.440 119.950 0.282 0.000 2.403 6 F HA 0.518 5.045 4.527 -0.000 0.000 0.326 6 F C -1.686 174.186 175.800 0.120 0.000 1.081 6 F CA -2.280 55.795 58.000 0.124 0.000 1.041 6 F CB 0.922 39.930 39.000 0.013 0.000 1.234 6 F HN 0.571 nan 8.300 nan 0.000 0.503 7 P HA 0.011 nan 4.420 nan 0.000 0.269 7 P C 0.162 177.624 177.300 0.271 0.000 1.209 7 P CA 0.023 63.249 63.100 0.209 0.000 0.776 7 P CB 0.679 32.496 31.700 0.194 0.000 0.876 8 Q N 2.097 122.021 119.800 0.208 0.000 2.133 8 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 8 Q C 0.580 176.703 176.000 0.205 0.000 0.991 8 Q CA 2.057 57.978 55.803 0.196 0.000 0.867 8 Q CB -0.517 28.306 28.738 0.141 0.000 0.911 8 Q HN 0.405 nan 8.270 nan 0.000 0.417 9 D N -0.693 119.819 120.400 0.187 0.000 2.427 9 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 9 D C -0.707 175.687 176.300 0.157 0.000 1.157 9 D CA -0.195 53.901 54.000 0.160 0.000 0.828 9 D CB -0.366 40.505 40.800 0.118 0.000 0.974 9 D HN 0.160 nan 8.370 nan 0.000 0.498 10 F N 1.826 121.795 119.950 0.032 0.000 2.578 10 F HA 0.075 4.602 4.527 -0.000 0.000 0.376 10 F C 0.547 176.231 175.800 -0.192 0.000 1.085 10 F CA -0.181 57.751 58.000 -0.114 0.000 1.260 10 F CB 0.600 39.493 39.000 -0.178 0.000 1.095 10 F HN -0.173 nan 8.300 nan 0.000 0.573 11 M N 7.623 126.772 119.600 -0.752 0.000 2.094 11 M HA 0.220 4.700 4.480 -0.000 0.000 0.348 11 M C -1.641 174.338 176.300 -0.534 0.000 1.267 11 M CA -0.182 54.866 55.300 -0.421 0.000 1.125 11 M CB 0.313 32.812 32.600 -0.170 0.000 1.527 11 M HN 0.636 nan 8.290 nan 0.000 0.447 12 W N 4.027 125.291 121.300 -0.061 0.000 2.417 12 W HA 0.700 5.359 4.660 -0.000 0.000 0.317 12 W C 0.384 176.940 176.519 0.062 0.000 1.121 12 W CA -0.185 57.183 57.345 0.038 0.000 1.208 12 W CB 1.680 31.112 29.460 -0.046 0.000 1.253 12 W HN 0.782 nan 8.180 nan 0.000 0.533 13 G N 0.580 109.640 108.800 0.432 0.000 2.682 13 G HA2 0.665 4.625 3.960 -0.000 0.000 0.303 13 G HA3 0.665 4.625 3.960 -0.000 0.000 0.303 13 G C -1.078 174.035 174.900 0.355 0.000 1.341 13 G CA -0.674 44.612 45.100 0.311 0.000 0.784 13 G HN 0.443 nan 8.290 nan 0.000 0.497 14 T N -3.157 111.556 114.554 0.265 0.000 2.865 14 T HA 0.902 5.251 4.350 -0.000 0.000 0.294 14 T C -0.493 174.294 174.700 0.144 0.000 1.119 14 T CA -0.047 62.167 62.100 0.191 0.000 1.007 14 T CB 1.799 70.785 68.868 0.197 0.000 1.225 14 T HN 2.147 nan 8.240 nan 0.000 0.515 15 A N 0.739 123.574 122.820 0.025 0.000 2.539 15 A HA 0.983 5.303 4.320 -0.000 0.000 0.296 15 A C -0.048 177.382 177.584 -0.256 0.000 1.073 15 A CA -0.480 51.543 52.037 -0.024 0.000 0.700 15 A CB 1.536 20.631 19.000 0.158 0.000 1.296 15 A HN 1.721 nan 8.150 nan 0.000 0.405 16 T N -2.078 112.411 114.554 -0.109 0.000 2.754 16 T HA 0.910 5.260 4.350 -0.000 0.000 0.296 16 T C -0.485 174.276 174.700 0.101 0.000 1.205 16 T CA -0.172 61.850 62.100 -0.131 0.000 1.009 16 T CB 1.426 70.309 68.868 0.025 0.000 1.368 16 T HN 2.319 nan 8.240 nan 0.000 0.509 17 A N -0.351 122.490 122.820 0.034 0.000 2.449 17 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 17 A C 1.184 178.749 177.584 -0.031 0.000 1.048 17 A CA -0.362 51.560 52.037 -0.192 0.000 0.708 17 A CB 1.117 19.629 19.000 -0.813 0.000 1.274 17 A HN 1.612 nan 8.150 nan 0.000 0.410 18 A N 0.923 123.799 122.820 0.092 0.000 1.859 18 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 18 A C 1.829 179.501 177.584 0.146 0.000 1.209 18 A CA 2.450 54.617 52.037 0.218 0.000 0.639 18 A CB -1.187 18.019 19.000 0.342 0.000 0.835 18 A HN 1.535 nan 8.150 nan 0.000 0.450 19 Y N 0.759 121.073 120.300 0.023 0.000 2.403 19 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 19 Y C 2.433 178.219 175.900 -0.190 0.000 1.143 19 Y CA 1.978 60.055 58.100 -0.039 0.000 1.257 19 Y CB -0.235 38.257 38.460 0.053 0.000 0.984 19 Y HN 0.499 nan 8.280 nan 0.000 0.550 20 Q N -0.674 118.929 119.800 -0.327 0.000 2.269 20 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 20 Q C 1.847 177.756 176.000 -0.153 0.000 0.946 20 Q CA 1.638 57.220 55.803 -0.369 0.000 0.877 20 Q CB 0.173 28.640 28.738 -0.450 0.000 0.963 20 Q HN 0.752 nan 8.270 nan 0.000 0.472 21 I N -3.618 116.909 120.570 -0.072 0.000 4.338 21 I HA 0.222 4.392 4.170 -0.000 0.000 0.315 21 I C -0.017 176.129 176.117 0.048 0.000 1.262 21 I CA -0.299 61.019 61.300 0.029 0.000 1.298 21 I CB 0.414 38.459 38.000 0.075 0.000 1.257 21 I HN -0.211 nan 8.210 nan 0.000 0.444 22 E N 3.043 123.270 120.200 0.045 0.000 2.324 22 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 22 E C 0.069 176.656 176.600 -0.022 0.000 1.028 22 E CA -0.099 56.334 56.400 0.056 0.000 0.890 22 E CB 1.022 30.776 29.700 0.090 0.000 1.004 22 E HN 0.497 nan 8.360 nan 0.000 0.431 23 G N 2.118 110.918 108.800 -0.000 0.000 3.288 23 G HA2 0.482 4.442 3.960 -0.000 0.000 0.337 23 G HA3 0.482 4.442 3.960 -0.000 0.000 0.337 23 G C -0.114 174.769 174.900 -0.028 0.000 1.142 23 G CA -0.246 44.852 45.100 -0.004 0.000 1.304 23 G HN 0.480 nan 8.290 nan 0.000 0.475 24 A N 2.023 124.786 122.820 -0.095 0.000 2.883 24 A HA 0.301 4.621 4.320 -0.000 0.000 0.238 24 A C 0.352 177.834 177.584 -0.169 0.000 1.307 24 A CA -0.285 51.648 52.037 -0.173 0.000 1.267 24 A CB -1.007 17.650 19.000 -0.572 0.000 1.294 24 A HN 1.106 nan 8.150 nan 0.000 0.834 25 Y N -0.266 119.959 120.300 -0.125 0.000 2.384 25 Y HA -0.059 4.491 4.550 -0.000 0.000 0.289 25 Y C 1.287 177.165 175.900 -0.037 0.000 1.152 25 Y CA 2.388 60.463 58.100 -0.041 0.000 1.258 25 Y CB -0.106 38.396 38.460 0.071 0.000 0.979 25 Y HN 0.473 nan 8.280 nan 0.000 0.549 26 Q N 0.275 119.717 119.800 -0.597 0.000 2.189 26 Q HA 0.138 4.478 4.340 -0.000 0.000 0.223 26 Q C -0.166 175.667 176.000 -0.279 0.000 0.828 26 Q CA -0.165 55.332 55.803 -0.509 0.000 0.967 26 Q CB 0.727 29.078 28.738 -0.645 0.000 1.139 26 Q HN 0.533 nan 8.270 nan 0.000 0.497 27 E N 1.356 121.392 120.200 -0.273 0.000 2.366 27 E HA -0.023 4.327 4.350 -0.000 0.000 0.266 27 E C -0.625 175.856 176.600 -0.199 0.000 1.051 27 E CA -0.180 56.089 56.400 -0.218 0.000 0.884 27 E CB 0.498 30.046 29.700 -0.253 0.000 1.006 27 E HN 0.077 nan 8.360 nan 0.000 0.417 28 D N 2.824 123.183 120.400 -0.068 0.000 2.708 28 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 28 D C 0.613 176.908 176.300 -0.007 0.000 1.146 28 D CA 1.384 55.386 54.000 0.003 0.000 0.662 28 D CB -1.603 39.252 40.800 0.092 0.000 1.059 28 D HN 0.877 nan 8.370 nan 0.000 0.428 29 G N 0.010 108.792 108.800 -0.030 0.000 2.155 29 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.257 29 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.257 29 G C 0.418 175.306 174.900 -0.019 0.000 0.983 29 G CA 0.546 45.635 45.100 -0.018 0.000 0.676 29 G HN 0.708 nan 8.290 nan 0.000 0.528 30 R N 0.731 121.201 120.500 -0.051 0.000 2.522 30 R HA 0.415 4.755 4.340 -0.000 0.000 0.284 30 R C 1.102 177.389 176.300 -0.021 0.000 1.032 30 R CA 0.606 56.690 56.100 -0.026 0.000 1.049 30 R CB -0.039 30.221 30.300 -0.066 0.000 0.956 30 R HN 0.341 nan 8.270 nan 0.000 0.422 31 G N 3.523 112.330 108.800 0.011 0.000 2.502 31 G HA2 0.375 4.335 3.960 -0.000 0.000 0.305 31 G HA3 0.375 4.335 3.960 -0.000 0.000 0.305 31 G C -0.422 174.493 174.900 0.024 0.000 1.190 31 G CA -0.925 44.177 45.100 0.003 0.000 0.933 31 G HN 0.516 nan 8.290 nan 0.000 0.503 32 L N 0.715 121.954 121.223 0.027 0.000 2.417 32 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 32 L C 1.074 177.949 176.870 0.008 0.000 1.158 32 L CA -0.440 54.437 54.840 0.061 0.000 0.819 32 L CB 1.351 43.458 42.059 0.081 0.000 1.112 32 L HN 0.653 nan 8.230 nan 0.000 0.458 33 S N 1.923 117.631 115.700 0.014 0.000 2.718 33 S HA 0.418 4.888 4.470 -0.000 0.000 0.300 33 S C 1.050 175.627 174.600 -0.037 0.000 1.117 33 S CA -0.866 57.322 58.200 -0.019 0.000 1.002 33 S CB 1.278 64.493 63.200 0.025 0.000 1.092 33 S HN 0.621 nan 8.310 nan 0.000 0.542 34 I N -2.860 117.683 120.570 -0.045 0.000 2.567 34 I HA 0.027 4.197 4.170 -0.000 0.000 0.257 34 I C 1.656 177.677 176.117 -0.161 0.000 1.184 34 I CA 0.938 62.174 61.300 -0.107 0.000 1.451 34 I CB -0.386 37.526 38.000 -0.146 0.000 1.089 34 I HN 0.637 nan 8.210 nan 0.000 0.441 35 W N 2.174 123.381 121.300 -0.155 0.000 2.476 35 W HA -0.041 4.619 4.660 -0.000 0.000 0.281 35 W C 1.957 178.287 176.519 -0.315 0.000 1.230 35 W CA 1.134 58.358 57.345 -0.202 0.000 1.287 35 W CB -0.061 29.189 29.460 -0.349 0.000 1.108 35 W HN 0.164 nan 8.180 nan 0.000 0.567 36 D N -0.978 119.307 120.400 -0.193 0.000 2.097 36 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 36 D C 2.115 178.185 176.300 -0.384 0.000 0.984 36 D CA 2.220 56.045 54.000 -0.291 0.000 0.826 36 D CB -0.640 40.124 40.800 -0.061 0.000 0.973 36 D HN -0.082 nan 8.370 nan 0.000 0.460 37 T N 0.204 114.689 114.554 -0.115 0.000 2.684 37 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 37 T C 1.634 176.349 174.700 0.025 0.000 1.036 37 T CA 0.835 62.927 62.100 -0.013 0.000 1.148 37 T CB -0.524 68.346 68.868 0.002 0.000 0.863 37 T HN 0.086 nan 8.240 nan 0.000 0.436 38 F N 2.098 121.941 119.950 -0.178 0.000 2.075 38 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 38 F C 2.517 178.303 175.800 -0.023 0.000 1.113 38 F CA 0.991 58.877 58.000 -0.190 0.000 1.218 38 F CB -0.788 37.905 39.000 -0.512 0.000 0.984 38 F HN 0.146 nan 8.300 nan 0.000 0.472 39 A N -1.244 121.670 122.820 0.156 0.000 2.015 39 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 39 A C 1.620 179.285 177.584 0.135 0.000 1.163 39 A CA 1.588 53.743 52.037 0.196 0.000 0.646 39 A CB -1.045 18.148 19.000 0.321 0.000 0.806 39 A HN 0.556 nan 8.150 nan 0.000 0.448 40 H N -0.080 119.019 119.070 0.048 0.000 2.547 40 H HA 0.123 4.679 4.556 -0.000 0.000 0.266 40 H C -0.172 175.142 175.328 -0.023 0.000 0.988 40 H CA 0.550 56.605 56.048 0.011 0.000 1.147 40 H CB -0.388 29.390 29.762 0.028 0.000 1.365 40 H HN 0.256 nan 8.280 nan 0.000 0.589 41 T N 3.205 117.778 114.554 0.031 0.000 2.767 41 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 41 T C -2.380 172.274 174.700 -0.077 0.000 0.963 41 T CA -1.494 60.580 62.100 -0.045 0.000 1.019 41 T CB 1.805 70.600 68.868 -0.122 0.000 0.923 41 T HN -0.017 nan 8.240 nan 0.000 0.468 42 P HA 0.233 nan 4.420 nan 0.000 0.265 42 P C 1.101 178.360 177.300 -0.069 0.000 1.193 42 P CA 0.852 63.924 63.100 -0.046 0.000 0.765 42 P CB 0.347 32.028 31.700 -0.031 0.000 0.823 43 G N 2.525 111.288 108.800 -0.061 0.000 2.199 43 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.254 43 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.254 43 G C 1.204 176.052 174.900 -0.085 0.000 0.982 43 G CA 0.059 45.128 45.100 -0.052 0.000 0.632 43 G HN 0.461 nan 8.290 nan 0.000 0.529 44 K N -0.348 119.930 120.400 -0.204 0.000 2.211 44 K HA 0.389 4.709 4.320 -0.000 0.000 0.201 44 K C 0.984 177.491 176.600 -0.155 0.000 1.052 44 K CA 0.901 56.938 56.287 -0.418 0.000 0.973 44 K CB 0.358 32.142 32.500 -1.192 0.000 0.766 44 K HN 0.439 nan 8.250 nan 0.000 0.466 45 V N 1.776 121.688 119.914 -0.002 0.000 2.735 45 V HA 0.227 4.347 4.120 -0.000 0.000 0.310 45 V C -0.556 175.656 176.094 0.196 0.000 1.061 45 V CA -1.308 61.120 62.300 0.214 0.000 0.913 45 V CB 1.775 33.824 31.823 0.377 0.000 1.005 45 V HN 0.109 nan 8.190 nan 0.000 0.428 46 F N 5.089 125.109 119.950 0.117 0.000 2.612 46 F HA 0.046 4.572 4.527 -0.000 0.000 0.389 46 F C 1.464 177.322 175.800 0.096 0.000 1.055 46 F CA 1.513 59.566 58.000 0.089 0.000 1.232 46 F CB -0.342 38.702 39.000 0.073 0.000 1.044 46 F HN 0.879 nan 8.300 nan 0.000 0.560 47 N N 3.525 121.732 118.700 -0.821 0.000 2.778 47 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 47 N C 0.951 176.342 175.510 -0.197 0.000 1.069 47 N CA 0.750 53.420 53.050 -0.632 0.000 0.831 47 N CB -1.296 36.743 38.487 -0.746 0.000 1.142 47 N HN 1.497 nan 8.380 nan 0.000 0.573 48 G N -0.122 108.631 108.800 -0.079 0.000 2.153 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 48 G C -0.191 174.767 174.900 0.096 0.000 0.994 48 G CA 0.617 45.725 45.100 0.014 0.000 0.698 48 G HN 0.638 nan 8.290 nan 0.000 0.521 49 D N 0.735 121.233 120.400 0.163 0.000 2.400 49 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 49 D C 0.877 177.358 176.300 0.302 0.000 1.157 49 D CA 0.987 55.157 54.000 0.283 0.000 0.889 49 D CB 0.688 41.719 40.800 0.386 0.000 1.199 49 D HN 0.765 nan 8.370 nan 0.000 0.436 50 N N -2.516 116.239 118.700 0.092 0.000 2.934 50 N HA 0.432 5.172 4.740 -0.000 0.000 0.253 50 N C 0.144 175.179 175.510 -0.791 0.000 1.466 50 N CA -1.032 51.826 53.050 -0.320 0.000 0.858 50 N CB 0.712 39.193 38.487 -0.012 0.000 1.459 50 N HN 0.182 nan 8.380 nan 0.000 0.532 51 G N -0.838 107.314 108.800 -1.080 0.000 3.383 51 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.251 51 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.251 51 G C 0.172 174.694 174.900 -0.629 0.000 1.203 51 G CA -0.293 44.068 45.100 -1.231 0.000 0.852 51 G HN 0.525 nan 8.290 nan 0.000 0.531 52 N N 0.387 118.819 118.700 -0.448 0.000 2.094 52 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 52 N C 2.018 177.466 175.510 -0.102 0.000 1.023 52 N CA 1.438 54.232 53.050 -0.427 0.000 0.857 52 N CB -0.013 38.202 38.487 -0.453 0.000 1.013 52 N HN 0.287 nan 8.380 nan 0.000 0.426 53 V N -0.613 119.235 119.914 -0.110 0.000 2.911 53 V HA 0.339 4.458 4.120 -0.000 0.000 0.237 53 V C 0.424 176.497 176.094 -0.035 0.000 1.156 53 V CA 0.280 62.561 62.300 -0.032 0.000 1.180 53 V CB -0.781 31.029 31.823 -0.022 0.000 0.932 53 V HN 0.283 nan 8.190 nan 0.000 0.483 54 A N -0.278 122.507 122.820 -0.060 0.000 1.633 54 A HA -0.307 4.013 4.320 -0.000 0.000 0.227 54 A C 1.400 179.067 177.584 0.139 0.000 1.186 54 A CA 0.806 52.882 52.037 0.065 0.000 0.751 54 A CB -1.729 17.260 19.000 -0.019 0.000 1.172 54 A HN 1.211 nan 8.150 nan 0.000 0.257 55 C N -0.586 118.861 119.300 0.246 0.000 5.809 55 C HA -0.289 4.171 4.460 -0.000 0.000 0.315 55 C C 1.051 176.105 174.990 0.108 0.000 2.330 55 C CA 1.928 61.056 59.018 0.183 0.000 2.087 55 C CB -2.047 25.794 27.740 0.170 0.000 3.097 55 C HN 2.238 nan 8.230 nan 0.000 0.339 56 D N -0.073 120.388 120.400 0.101 0.000 2.751 56 D HA -0.171 4.468 4.640 -0.000 0.000 0.233 56 D C 0.781 177.160 176.300 0.131 0.000 1.149 56 D CA 1.069 55.145 54.000 0.126 0.000 0.682 56 D CB -1.000 39.896 40.800 0.160 0.000 1.068 56 D HN 0.733 nan 8.370 nan 0.000 0.429 57 S N -1.146 114.626 115.700 0.121 0.000 2.507 57 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 57 S C 1.341 176.070 174.600 0.215 0.000 0.988 57 S CA 0.551 58.851 58.200 0.167 0.000 0.944 57 S CB -0.220 63.086 63.200 0.178 0.000 0.762 57 S HN 0.595 nan 8.310 nan 0.000 0.526 58 Y N 1.665 121.903 120.300 -0.103 0.000 2.333 58 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 58 Y C 1.815 177.604 175.900 -0.185 0.000 1.144 58 Y CA 1.621 59.459 58.100 -0.436 0.000 1.228 58 Y CB -0.167 37.846 38.460 -0.746 0.000 0.985 58 Y HN 0.456 nan 8.280 nan 0.000 0.542 59 H N -2.255 116.922 119.070 0.178 0.000 2.681 59 H HA 0.304 4.859 4.556 -0.000 0.000 0.268 59 H C 1.332 176.662 175.328 0.003 0.000 0.967 59 H CA 0.161 56.273 56.048 0.107 0.000 1.233 59 H CB 0.352 30.167 29.762 0.088 0.000 1.445 59 H HN 0.034 nan 8.280 nan 0.000 0.494 60 R N 1.139 121.717 120.500 0.130 0.000 2.427 60 R HA 0.037 4.377 4.340 -0.000 0.000 0.262 60 R C 0.703 176.957 176.300 -0.077 0.000 0.943 60 R CA -0.064 56.026 56.100 -0.017 0.000 1.081 60 R CB -0.059 30.251 30.300 0.016 0.000 1.166 60 R HN 0.491 nan 8.270 nan 0.000 0.534 61 Y N 0.254 120.563 120.300 0.014 0.000 2.256 61 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 61 Y C 1.366 177.226 175.900 -0.067 0.000 1.155 61 Y CA 1.006 59.090 58.100 -0.027 0.000 1.203 61 Y CB -0.410 38.034 38.460 -0.026 0.000 0.980 61 Y HN 0.004 nan 8.280 nan 0.000 0.530 62 E N 0.616 120.401 120.200 -0.691 0.000 2.077 62 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 62 E C 2.127 178.608 176.600 -0.197 0.000 0.989 62 E CA 1.340 57.499 56.400 -0.401 0.000 0.800 62 E CB -0.186 29.238 29.700 -0.460 0.000 0.746 62 E HN 0.763 nan 8.360 nan 0.000 0.452 63 E N 0.964 121.054 120.200 -0.182 0.000 2.047 63 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 63 E C 1.464 178.008 176.600 -0.094 0.000 0.987 63 E CA 1.397 57.728 56.400 -0.116 0.000 0.799 63 E CB 0.121 29.761 29.700 -0.101 0.000 0.752 63 E HN 0.117 nan 8.360 nan 0.000 0.449 64 D N 0.690 121.036 120.400 -0.090 0.000 2.104 64 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 64 D C 2.056 178.281 176.300 -0.124 0.000 0.994 64 D CA 1.135 55.080 54.000 -0.092 0.000 0.830 64 D CB -0.283 40.470 40.800 -0.079 0.000 0.959 64 D HN 0.334 nan 8.370 nan 0.000 0.452 65 I N 0.477 120.971 120.570 -0.126 0.000 2.361 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 65 I C 2.581 178.649 176.117 -0.082 0.000 1.133 65 I CA 0.723 61.942 61.300 -0.134 0.000 1.413 65 I CB -0.152 37.795 38.000 -0.088 0.000 1.073 65 I HN -0.050 nan 8.210 nan 0.000 0.424 66 R N 1.487 121.948 120.500 -0.065 0.000 2.075 66 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 66 R C 2.313 178.605 176.300 -0.012 0.000 1.126 66 R CA 1.326 57.403 56.100 -0.038 0.000 0.963 66 R CB -0.176 30.099 30.300 -0.043 0.000 0.858 66 R HN 0.308 nan 8.270 nan 0.000 0.435 67 L N 1.085 122.299 121.223 -0.015 0.000 2.046 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 67 L C 2.762 179.702 176.870 0.117 0.000 1.077 67 L CA 1.656 56.522 54.840 0.044 0.000 0.747 67 L CB -0.422 41.629 42.059 -0.014 0.000 0.896 67 L HN 0.416 nan 8.230 nan 0.000 0.432 68 M N -1.287 118.325 119.600 0.020 0.000 2.419 68 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 68 M C 2.065 178.356 176.300 -0.015 0.000 1.082 68 M CA 1.436 56.737 55.300 0.001 0.000 1.119 68 M CB -0.289 32.259 32.600 -0.088 0.000 1.398 68 M HN -0.099 nan 8.290 nan 0.000 0.453 69 K N 1.528 121.920 120.400 -0.014 0.000 2.103 69 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 69 K C 1.478 178.073 176.600 -0.008 0.000 1.052 69 K CA 1.816 58.096 56.287 -0.012 0.000 0.945 69 K CB -0.231 32.264 32.500 -0.010 0.000 0.722 69 K HN 0.602 nan 8.250 nan 0.000 0.443 70 E N -0.127 120.088 120.200 0.025 0.000 2.347 70 E HA -0.112 4.237 4.350 -0.000 0.000 0.196 70 E C 1.480 178.068 176.600 -0.021 0.000 1.008 70 E CA 0.497 56.924 56.400 0.045 0.000 0.852 70 E CB -0.064 29.710 29.700 0.123 0.000 0.783 70 E HN 0.137 nan 8.360 nan 0.000 0.505 71 L N -0.102 121.064 121.223 -0.096 0.000 2.291 71 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 71 L C 1.404 178.100 176.870 -0.289 0.000 1.120 71 L CA 1.709 56.343 54.840 -0.342 0.000 0.799 71 L CB -0.166 41.692 42.059 -0.336 0.000 0.925 71 L HN 0.227 nan 8.230 nan 0.000 0.446 72 G N -0.501 108.198 108.800 -0.168 0.000 2.143 72 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 72 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 72 G C 0.319 175.139 174.900 -0.134 0.000 0.981 72 G CA 0.305 45.311 45.100 -0.157 0.000 0.665 72 G HN 0.287 nan 8.290 nan 0.000 0.528 73 I N 0.182 120.693 120.570 -0.097 0.000 2.836 73 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 73 I C 1.662 177.820 176.117 0.067 0.000 1.174 73 I CA -0.157 61.141 61.300 -0.003 0.000 1.405 73 I CB 0.930 38.958 38.000 0.047 0.000 1.385 73 I HN 0.167 nan 8.210 nan 0.000 0.594 74 R N 2.539 123.117 120.500 0.130 0.000 2.282 74 R HA 0.215 4.555 4.340 -0.000 0.000 0.195 74 R C -0.394 175.992 176.300 0.143 0.000 0.909 74 R CA 0.547 56.724 56.100 0.128 0.000 1.039 74 R CB 0.426 30.811 30.300 0.140 0.000 1.015 74 R HN 0.739 nan 8.270 nan 0.000 0.513 75 T N -0.582 114.072 114.554 0.168 0.000 2.900 75 T HA 0.307 4.657 4.350 -0.000 0.000 0.303 75 T C -2.116 172.752 174.700 0.279 0.000 1.142 75 T CA -0.408 61.814 62.100 0.203 0.000 1.007 75 T CB 1.934 70.898 68.868 0.162 0.000 1.156 75 T HN 0.039 nan 8.240 nan 0.000 0.490 76 Y N 2.079 122.478 120.300 0.165 0.000 2.329 76 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 76 Y C -0.413 175.655 175.900 0.281 0.000 0.992 76 Y CA -1.399 56.809 58.100 0.179 0.000 1.151 76 Y CB 1.025 39.577 38.460 0.153 0.000 1.150 76 Y HN 0.584 nan 8.280 nan 0.000 0.450 77 R N 6.810 127.185 120.500 -0.209 0.000 2.254 77 R HA 0.577 4.917 4.340 -0.000 0.000 0.318 77 R C -1.564 174.456 176.300 -0.468 0.000 1.031 77 R CA -0.255 55.694 56.100 -0.251 0.000 0.905 77 R CB 0.399 30.578 30.300 -0.201 0.000 1.050 77 R HN 0.586 nan 8.270 nan 0.000 0.456 78 F N 0.636 120.307 119.950 -0.466 0.000 2.664 78 F HA 0.630 5.157 4.527 -0.000 0.000 0.317 78 F C -1.063 174.683 175.800 -0.091 0.000 1.108 78 F CA -1.160 56.636 58.000 -0.340 0.000 0.957 78 F CB 1.281 40.061 39.000 -0.366 0.000 1.365 78 F HN 0.439 nan 8.300 nan 0.000 0.475 79 S N 0.560 116.283 115.700 0.038 0.000 2.607 79 S HA 0.851 5.321 4.470 -0.000 0.000 0.303 79 S C -1.370 173.306 174.600 0.126 0.000 1.086 79 S CA -0.684 57.513 58.200 -0.004 0.000 0.995 79 S CB 1.704 64.982 63.200 0.129 0.000 1.084 79 S HN 0.771 nan 8.310 nan 0.000 0.507 80 V N 2.318 122.239 119.914 0.012 0.000 2.427 80 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 80 V C 0.564 176.795 176.094 0.228 0.000 1.034 80 V CA -0.658 61.569 62.300 -0.121 0.000 0.893 80 V CB 1.407 33.085 31.823 -0.241 0.000 0.982 80 V HN 1.001 nan 8.190 nan 0.000 0.452 81 S N 5.369 121.288 115.700 0.364 0.000 2.423 81 S HA 0.031 4.501 4.470 -0.000 0.000 0.302 81 S C 0.767 175.580 174.600 0.354 0.000 1.143 81 S CA -0.456 57.981 58.200 0.394 0.000 1.080 81 S CB -0.170 63.288 63.200 0.431 0.000 1.081 81 S HN 0.800 nan 8.310 nan 0.000 0.522 82 W N 7.634 128.913 121.300 -0.035 0.000 2.302 82 W HA -0.059 4.601 4.660 -0.000 0.000 0.320 82 W C -1.346 175.093 176.519 -0.134 0.000 1.241 82 W CA 1.371 58.442 57.345 -0.456 0.000 1.264 82 W CB -1.713 27.404 29.460 -0.573 0.000 1.154 82 W HN 0.609 nan 8.180 nan 0.000 0.483 83 P HA -0.115 nan 4.420 nan 0.000 0.239 83 P C 1.288 178.670 177.300 0.137 0.000 1.184 83 P CA 1.367 64.513 63.100 0.077 0.000 0.760 83 P CB -0.300 31.408 31.700 0.013 0.000 0.884 84 R N -0.878 119.751 120.500 0.215 0.000 2.189 84 R HA 0.111 4.450 4.340 -0.000 0.000 0.203 84 R C 1.989 178.413 176.300 0.207 0.000 1.012 84 R CA 0.480 56.709 56.100 0.215 0.000 1.015 84 R CB -0.035 30.467 30.300 0.336 0.000 0.938 84 R HN 0.166 nan 8.270 nan 0.000 0.472 85 I N -0.517 120.192 120.570 0.232 0.000 2.429 85 I HA -0.010 4.160 4.170 -0.000 0.000 0.247 85 I C 0.398 176.377 176.117 -0.229 0.000 1.099 85 I CA 1.135 62.476 61.300 0.070 0.000 1.422 85 I CB -0.283 37.869 38.000 0.254 0.000 1.112 85 I HN -0.102 nan 8.210 nan 0.000 0.430 86 F N 1.585 121.690 119.950 0.259 0.000 2.564 86 F HA 0.389 4.916 4.527 -0.000 0.000 0.368 86 F C -1.750 174.093 175.800 0.072 0.000 1.127 86 F CA -1.994 56.120 58.000 0.190 0.000 1.170 86 F CB 0.693 39.862 39.000 0.282 0.000 1.397 86 F HN -0.153 nan 8.300 nan 0.000 0.493 87 P HA -0.164 nan 4.420 nan 0.000 0.221 87 P C 0.722 178.036 177.300 0.023 0.000 1.141 87 P CA 1.429 64.570 63.100 0.069 0.000 0.794 87 P CB 0.249 31.981 31.700 0.054 0.000 0.764 88 N N -2.827 115.905 118.700 0.054 0.000 2.250 88 N HA 0.103 4.842 4.740 -0.000 0.000 0.190 88 N C 1.536 176.992 175.510 -0.090 0.000 1.116 88 N CA 1.009 54.052 53.050 -0.012 0.000 0.881 88 N CB 0.542 39.044 38.487 0.025 0.000 1.006 88 N HN 0.139 nan 8.380 nan 0.000 0.491 89 G N 1.057 109.818 108.800 -0.065 0.000 2.812 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 89 G C -0.226 174.678 174.900 0.006 0.000 1.275 89 G CA 0.324 45.289 45.100 -0.225 0.000 0.769 89 G HN 0.407 nan 8.290 nan 0.000 0.527 90 D N 1.316 121.687 120.400 -0.049 0.000 2.414 90 D HA 0.625 5.265 4.640 -0.000 0.000 0.232 90 D C 0.595 176.896 176.300 0.001 0.000 1.070 90 D CA 1.362 55.323 54.000 -0.066 0.000 0.839 90 D CB 0.758 41.521 40.800 -0.062 0.000 1.079 90 D HN 1.082 nan 8.370 nan 0.000 0.521 91 G N 2.359 111.176 108.800 0.030 0.000 2.455 91 G HA2 0.157 4.117 3.960 -0.000 0.000 0.223 91 G HA3 0.157 4.117 3.960 -0.000 0.000 0.223 91 G C -1.386 173.709 174.900 0.325 0.000 1.226 91 G CA -0.788 44.408 45.100 0.162 0.000 0.948 91 G HN 0.348 nan 8.290 nan 0.000 0.478 92 E N 0.940 121.318 120.200 0.298 0.000 2.249 92 E HA 0.494 4.844 4.350 -0.000 0.000 0.280 92 E C 0.282 177.021 176.600 0.231 0.000 1.016 92 E CA -0.605 55.951 56.400 0.261 0.000 0.830 92 E CB 1.867 31.650 29.700 0.139 0.000 1.081 92 E HN 0.505 nan 8.360 nan 0.000 0.395 93 V N 2.680 122.663 119.914 0.116 0.000 2.763 93 V HA -0.024 4.096 4.120 -0.000 0.000 0.306 93 V C 0.647 176.674 176.094 -0.112 0.000 1.059 93 V CA -0.387 61.767 62.300 -0.245 0.000 1.138 93 V CB 0.069 31.782 31.823 -0.183 0.000 0.940 93 V HN 0.669 nan 8.190 nan 0.000 0.489 94 N N 2.818 121.431 118.700 -0.146 0.000 2.609 94 N HA 0.163 4.903 4.740 -0.000 0.000 0.234 94 N C 0.703 176.230 175.510 0.028 0.000 1.001 94 N CA -0.388 52.651 53.050 -0.018 0.000 0.926 94 N CB 1.438 39.934 38.487 0.014 0.000 1.130 94 N HN 0.685 nan 8.380 nan 0.000 0.510 95 Q N 2.360 122.187 119.800 0.045 0.000 2.181 95 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 95 Q C 1.121 177.198 176.000 0.128 0.000 0.980 95 Q CA 1.790 57.643 55.803 0.083 0.000 0.862 95 Q CB 0.075 28.850 28.738 0.063 0.000 0.905 95 Q HN 0.730 nan 8.270 nan 0.000 0.429 96 E N -1.534 118.736 120.200 0.117 0.000 2.110 96 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 96 E C 1.722 178.447 176.600 0.209 0.000 0.988 96 E CA 1.164 57.652 56.400 0.147 0.000 0.804 96 E CB -0.496 29.277 29.700 0.121 0.000 0.745 96 E HN 0.566 nan 8.360 nan 0.000 0.458 97 G N 0.444 109.372 108.800 0.213 0.000 2.402 97 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 97 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 97 G C 1.495 176.642 174.900 0.411 0.000 1.162 97 G CA 0.497 45.781 45.100 0.307 0.000 0.777 97 G HN 0.156 nan 8.290 nan 0.000 0.539 98 L N 0.473 121.911 121.223 0.358 0.000 2.083 98 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 98 L C 2.494 179.638 176.870 0.456 0.000 1.083 98 L CA 1.046 56.148 54.840 0.436 0.000 0.752 98 L CB -0.347 41.919 42.059 0.345 0.000 0.899 98 L HN 0.107 nan 8.230 nan 0.000 0.433 99 D N -0.777 119.838 120.400 0.358 0.000 2.123 99 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 99 D C 1.855 178.260 176.300 0.175 0.000 0.992 99 D CA 1.242 55.422 54.000 0.299 0.000 0.833 99 D CB -0.237 40.671 40.800 0.180 0.000 0.954 99 D HN 0.300 nan 8.370 nan 0.000 0.455 100 Y N 0.932 121.211 120.300 -0.036 0.000 2.097 100 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 100 Y C 2.006 177.644 175.900 -0.438 0.000 1.152 100 Y CA 1.520 59.410 58.100 -0.351 0.000 1.136 100 Y CB -0.885 37.300 38.460 -0.460 0.000 0.975 100 Y HN -0.027 nan 8.280 nan 0.000 0.498 101 Y N -0.621 119.524 120.300 -0.258 0.000 2.333 101 Y HA -0.189 4.360 4.550 -0.000 0.000 0.290 101 Y C 2.507 178.311 175.900 -0.160 0.000 1.144 101 Y CA 1.856 59.725 58.100 -0.385 0.000 1.228 101 Y CB -0.936 37.373 38.460 -0.252 0.000 0.985 101 Y HN 0.346 nan 8.280 nan 0.000 0.542 102 H N -0.968 118.255 119.070 0.254 0.000 2.395 102 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 102 H C 2.218 177.537 175.328 -0.015 0.000 1.070 102 H CA 1.208 57.384 56.048 0.214 0.000 1.356 102 H CB 0.101 29.912 29.762 0.082 0.000 1.401 102 H HN 0.157 nan 8.280 nan 0.000 0.524 103 R N -0.025 120.433 120.500 -0.071 0.000 2.066 103 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 103 R C 2.254 178.371 176.300 -0.305 0.000 1.131 103 R CA 1.355 57.347 56.100 -0.179 0.000 0.955 103 R CB -0.370 29.759 30.300 -0.286 0.000 0.851 103 R HN 0.148 nan 8.270 nan 0.000 0.432 104 V N 0.623 120.158 119.914 -0.631 0.000 2.237 104 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 104 V C 2.419 178.344 176.094 -0.282 0.000 1.046 104 V CA 1.740 63.688 62.300 -0.587 0.000 1.007 104 V CB -0.456 30.840 31.823 -0.878 0.000 0.638 104 V HN 0.111 nan 8.190 nan 0.000 0.445 105 V N 0.432 120.217 119.914 -0.216 0.000 2.332 105 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 105 V C 2.280 178.392 176.094 0.031 0.000 1.055 105 V CA 2.274 64.543 62.300 -0.053 0.000 1.038 105 V CB -0.778 31.108 31.823 0.104 0.000 0.651 105 V HN 0.585 nan 8.190 nan 0.000 0.450 106 D N -0.387 120.046 120.400 0.055 0.000 2.117 106 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 106 D C 1.968 178.290 176.300 0.037 0.000 0.982 106 D CA 0.864 54.901 54.000 0.062 0.000 0.828 106 D CB -0.252 40.589 40.800 0.069 0.000 0.967 106 D HN 0.262 nan 8.370 nan 0.000 0.464 107 L N 0.756 121.993 121.223 0.024 0.000 2.046 107 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 107 L C 2.281 179.160 176.870 0.015 0.000 1.077 107 L CA 1.214 56.072 54.840 0.031 0.000 0.747 107 L CB -0.835 41.266 42.059 0.070 0.000 0.896 107 L HN 0.037 nan 8.230 nan 0.000 0.432 108 L N -0.707 120.515 121.223 -0.001 0.000 1.970 108 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 108 L C 2.349 179.241 176.870 0.037 0.000 1.071 108 L CA 1.495 56.344 54.840 0.015 0.000 0.751 108 L CB -0.784 41.295 42.059 0.033 0.000 0.889 108 L HN 0.338 nan 8.230 nan 0.000 0.432 109 N N -0.042 118.684 118.700 0.043 0.000 2.149 109 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 109 N C 1.433 176.966 175.510 0.038 0.000 1.019 109 N CA 1.462 54.541 53.050 0.047 0.000 0.857 109 N CB -0.447 38.071 38.487 0.051 0.000 0.997 109 N HN 0.324 nan 8.380 nan 0.000 0.426 110 D N 0.530 120.949 120.400 0.032 0.000 2.218 110 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 110 D C 0.872 177.185 176.300 0.022 0.000 0.976 110 D CA 0.737 54.752 54.000 0.026 0.000 0.853 110 D CB -0.249 40.565 40.800 0.023 0.000 0.939 110 D HN 0.290 nan 8.370 nan 0.000 0.481 111 N N -0.293 118.420 118.700 0.022 0.000 2.268 111 N HA 0.090 4.830 4.740 -0.000 0.000 0.204 111 N C 0.931 176.457 175.510 0.027 0.000 1.124 111 N CA 0.475 53.536 53.050 0.018 0.000 0.838 111 N CB 1.226 39.717 38.487 0.007 0.000 0.994 111 N HN 0.129 nan 8.380 nan 0.000 0.489 112 G N 1.484 110.306 108.800 0.036 0.000 2.168 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 112 G C 0.035 174.972 174.900 0.063 0.000 0.997 112 G CA -0.019 45.109 45.100 0.047 0.000 0.708 112 G HN 0.348 nan 8.290 nan 0.000 0.520 113 I N 0.936 121.546 120.570 0.068 0.000 2.312 113 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 113 I C 0.447 176.641 176.117 0.128 0.000 1.008 113 I CA -0.589 60.770 61.300 0.098 0.000 1.226 113 I CB 1.159 39.211 38.000 0.087 0.000 1.371 113 I HN 0.095 nan 8.210 nan 0.000 0.468 114 E N 8.184 128.476 120.200 0.152 0.000 2.265 114 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 114 E C -2.288 174.446 176.600 0.223 0.000 1.067 114 E CA -1.662 54.844 56.400 0.176 0.000 0.900 114 E CB 0.292 30.119 29.700 0.212 0.000 1.017 114 E HN 0.265 nan 8.360 nan 0.000 0.431 115 P HA -0.020 nan 4.420 nan 0.000 0.268 115 P C -1.058 176.326 177.300 0.139 0.000 1.204 115 P CA 0.193 63.455 63.100 0.270 0.000 0.768 115 P CB 0.323 32.150 31.700 0.212 0.000 0.842 116 F N 3.680 123.606 119.950 -0.041 0.000 2.532 116 F HA 0.317 4.844 4.527 0.000 0.000 0.365 116 F C -0.492 175.003 175.800 -0.508 0.000 1.112 116 F CA -0.839 57.028 58.000 -0.222 0.000 1.082 116 F CB 0.487 39.362 39.000 -0.208 0.000 1.319 116 F HN 0.246 nan 8.300 nan 0.000 0.457 117 C N 4.478 123.444 119.300 -0.556 0.000 2.394 117 C HA 0.563 5.022 4.460 -0.000 0.000 0.362 117 C C 0.326 175.100 174.990 -0.359 0.000 1.268 117 C CA 0.029 58.557 59.018 -0.817 0.000 1.828 117 C CB -0.766 26.433 27.740 -0.903 0.000 2.442 117 C HN 0.830 nan 8.230 nan 0.000 0.549 118 T N 8.307 122.647 114.554 -0.357 0.000 2.781 118 T HA 0.228 4.578 4.350 -0.000 0.000 0.305 118 T C 1.332 176.009 174.700 -0.038 0.000 1.001 118 T CA -0.237 61.818 62.100 -0.076 0.000 0.950 118 T CB 0.860 69.743 68.868 0.025 0.000 0.955 118 T HN 0.635 nan 8.240 nan 0.000 0.471 119 L N 2.082 123.328 121.223 0.037 0.000 1.994 119 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 119 L C 0.589 177.676 176.870 0.362 0.000 1.071 119 L CA 1.237 56.119 54.840 0.070 0.000 0.745 119 L CB -0.120 41.902 42.059 -0.062 0.000 0.892 119 L HN 0.583 nan 8.230 nan 0.000 0.431 120 Y N -0.290 120.104 120.300 0.157 0.000 2.356 120 Y HA 0.259 4.809 4.550 -0.000 0.000 0.334 120 Y C -0.029 176.028 175.900 0.261 0.000 0.958 120 Y CA -0.718 57.537 58.100 0.259 0.000 1.196 120 Y CB 0.304 38.736 38.460 -0.048 0.000 1.137 120 Y HN 0.018 nan 8.280 nan 0.000 0.485 121 H N 6.963 125.923 119.070 -0.183 0.000 2.551 121 H HA 0.133 4.688 4.556 -0.000 0.000 0.238 121 H C -0.679 174.449 175.328 -0.333 0.000 1.345 121 H CA -0.330 55.555 56.048 -0.271 0.000 1.105 121 H CB -0.204 29.447 29.762 -0.186 0.000 1.805 121 H HN 0.990 nan 8.280 nan 0.000 0.553 122 W N -0.206 120.774 121.300 -0.533 0.000 1.446 122 W HA -0.231 4.429 4.660 -0.000 0.000 0.238 122 W C 0.041 176.583 176.519 0.039 0.000 0.976 122 W CA 0.774 57.992 57.345 -0.212 0.000 0.404 122 W CB -2.291 27.108 29.460 -0.103 0.000 1.980 122 W HN 0.499 nan 8.180 nan 0.000 1.274 123 D N 1.260 121.763 120.400 0.171 0.000 2.845 123 D HA 0.396 5.036 4.640 -0.000 0.000 0.235 123 D C 0.288 176.728 176.300 0.233 0.000 1.158 123 D CA -0.249 53.903 54.000 0.254 0.000 0.990 123 D CB -0.506 40.442 40.800 0.246 0.000 1.094 123 D HN 0.088 nan 8.370 nan 0.000 0.486 124 L N 0.883 122.287 121.223 0.302 0.000 2.455 124 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 124 L C -2.404 174.343 176.870 -0.205 0.000 1.174 124 L CA -1.460 53.441 54.840 0.102 0.000 0.869 124 L CB 0.380 42.539 42.059 0.167 0.000 1.130 124 L HN -0.006 nan 8.230 nan 0.000 0.474 125 P HA 0.003 nan 4.420 nan 0.000 0.265 125 P C -0.236 176.894 177.300 -0.284 0.000 1.193 125 P CA 0.051 62.910 63.100 -0.402 0.000 0.765 125 P CB 0.714 32.057 31.700 -0.594 0.000 0.823 126 Q N 4.833 124.534 119.800 -0.165 0.000 2.152 126 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 126 Q C 1.922 177.840 176.000 -0.136 0.000 0.985 126 Q CA 2.469 58.198 55.803 -0.123 0.000 0.863 126 Q CB -1.140 27.559 28.738 -0.065 0.000 0.904 126 Q HN 0.512 nan 8.270 nan 0.000 0.422 127 A N 0.031 122.764 122.820 -0.144 0.000 1.917 127 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 127 A C 2.092 179.580 177.584 -0.160 0.000 1.182 127 A CA 1.665 53.625 52.037 -0.129 0.000 0.633 127 A CB -0.788 18.142 19.000 -0.116 0.000 0.819 127 A HN 0.468 nan 8.150 nan 0.000 0.448 128 L N -1.422 119.658 121.223 -0.239 0.000 2.109 128 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 128 L C 2.801 179.535 176.870 -0.227 0.000 1.086 128 L CA 1.475 56.155 54.840 -0.268 0.000 0.760 128 L CB -0.472 41.332 42.059 -0.426 0.000 0.910 128 L HN 0.441 nan 8.230 nan 0.000 0.437 129 Q N 0.538 120.212 119.800 -0.210 0.000 2.124 129 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 129 Q C 1.680 177.611 176.000 -0.115 0.000 0.977 129 Q CA 1.694 57.404 55.803 -0.156 0.000 0.850 129 Q CB -0.138 28.520 28.738 -0.134 0.000 0.901 129 Q HN 0.365 nan 8.270 nan 0.000 0.429 130 D N -0.378 119.958 120.400 -0.106 0.000 2.182 130 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 130 D C 0.957 177.212 176.300 -0.074 0.000 0.986 130 D CA 1.441 55.394 54.000 -0.078 0.000 0.847 130 D CB -0.212 40.547 40.800 -0.068 0.000 0.942 130 D HN 0.411 nan 8.370 nan 0.000 0.467 131 A N -0.770 121.996 122.820 -0.090 0.000 2.278 131 A HA 0.476 4.796 4.320 -0.000 0.000 0.212 131 A C 1.649 179.189 177.584 -0.074 0.000 1.213 131 A CA 0.942 52.931 52.037 -0.079 0.000 0.840 131 A CB 0.062 19.009 19.000 -0.087 0.000 0.866 131 A HN 0.256 nan 8.150 nan 0.000 0.489 132 G N -2.730 106.023 108.800 -0.078 0.000 2.229 132 G HA2 0.225 4.185 3.960 -0.000 0.000 0.189 132 G HA3 0.225 4.185 3.960 -0.000 0.000 0.189 132 G C 1.457 176.318 174.900 -0.066 0.000 1.000 132 G CA 0.496 45.561 45.100 -0.059 0.000 0.663 132 G HN 2.077 nan 8.290 nan 0.000 0.493 133 G N -0.289 108.434 108.800 -0.129 0.000 2.594 133 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.297 133 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.297 133 G C 0.875 175.675 174.900 -0.167 0.000 1.273 133 G CA 0.980 45.962 45.100 -0.197 0.000 0.974 133 G HN 1.034 nan 8.290 nan 0.000 0.552 134 W N 1.517 122.815 121.300 -0.004 0.000 2.721 134 W HA 0.260 4.919 4.660 -0.000 0.000 0.245 134 W C 2.566 179.168 176.519 0.138 0.000 1.276 134 W CA 0.534 57.899 57.345 0.033 0.000 1.342 134 W CB -0.154 29.277 29.460 -0.048 0.000 1.135 134 W HN 0.697 nan 8.180 nan 0.000 0.654 135 G N -0.381 108.567 108.800 0.247 0.000 2.650 135 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 135 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 135 G C 0.425 175.493 174.900 0.280 0.000 1.136 135 G CA 0.021 45.258 45.100 0.229 0.000 0.789 135 G HN -0.012 nan 8.290 nan 0.000 0.536 136 N N 0.207 118.988 118.700 0.134 0.000 2.424 136 N HA 0.217 4.957 4.740 -0.000 0.000 0.271 136 N C 1.239 176.671 175.510 -0.129 0.000 0.985 136 N CA -0.580 52.468 53.050 -0.004 0.000 0.921 136 N CB 1.077 39.538 38.487 -0.044 0.000 1.149 136 N HN 0.018 nan 8.380 nan 0.000 0.492 137 R N 1.829 122.159 120.500 -0.283 0.000 2.249 137 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 137 R C 1.666 177.887 176.300 -0.132 0.000 1.121 137 R CA 0.811 56.709 56.100 -0.336 0.000 0.997 137 R CB 0.075 30.200 30.300 -0.292 0.000 0.867 137 R HN 0.555 nan 8.270 nan 0.000 0.465 138 R N 0.611 121.053 120.500 -0.097 0.000 2.148 138 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 138 R C 1.188 177.455 176.300 -0.056 0.000 1.103 138 R CA 1.489 57.552 56.100 -0.062 0.000 0.983 138 R CB -0.038 30.225 30.300 -0.062 0.000 0.874 138 R HN 0.092 nan 8.270 nan 0.000 0.451 139 T N 1.198 115.691 114.554 -0.103 0.000 2.915 139 T HA -0.047 4.302 4.350 -0.000 0.000 0.269 139 T C 1.782 176.472 174.700 -0.017 0.000 1.071 139 T CA 1.118 63.110 62.100 -0.180 0.000 1.132 139 T CB -0.059 68.529 68.868 -0.466 0.000 0.878 139 T HN 0.219 nan 8.240 nan 0.000 0.479 140 I N 1.146 121.783 120.570 0.111 0.000 2.163 140 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 140 I C 2.798 179.058 176.117 0.237 0.000 1.085 140 I CA 1.441 62.918 61.300 0.294 0.000 1.347 140 I CB -0.434 37.672 38.000 0.177 0.000 1.044 140 I HN 0.298 nan 8.210 nan 0.000 0.408 141 Q N 0.584 120.450 119.800 0.111 0.000 2.084 141 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 141 Q C 2.490 178.526 176.000 0.060 0.000 0.978 141 Q CA 1.743 57.586 55.803 0.066 0.000 0.844 141 Q CB -0.310 28.438 28.738 0.017 0.000 0.898 141 Q HN 0.592 nan 8.270 nan 0.000 0.426 142 A N 0.560 123.434 122.820 0.091 0.000 1.902 142 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 142 A C 1.860 179.562 177.584 0.197 0.000 1.181 142 A CA 1.174 53.290 52.037 0.131 0.000 0.623 142 A CB -0.750 18.369 19.000 0.199 0.000 0.818 142 A HN 0.431 nan 8.150 nan 0.000 0.443 143 F N 0.710 120.744 119.950 0.140 0.000 2.146 143 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 143 F C 2.248 178.002 175.800 -0.077 0.000 1.096 143 F CA 1.857 59.823 58.000 -0.056 0.000 1.275 143 F CB -0.262 38.888 39.000 0.250 0.000 1.008 143 F HN 0.025 nan 8.300 nan 0.000 0.480 144 V N 0.676 120.594 119.914 0.007 0.000 2.392 144 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 144 V C 2.423 178.371 176.094 -0.244 0.000 1.059 144 V CA 2.260 64.494 62.300 -0.111 0.000 1.051 144 V CB -0.988 30.852 31.823 0.028 0.000 0.658 144 V HN 0.494 nan 8.190 nan 0.000 0.455 145 Q N -0.518 119.166 119.800 -0.193 0.000 2.050 145 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 145 Q C 2.240 178.114 176.000 -0.211 0.000 0.980 145 Q CA 2.244 57.924 55.803 -0.205 0.000 0.840 145 Q CB -0.280 28.293 28.738 -0.275 0.000 0.898 145 Q HN 0.586 nan 8.270 nan 0.000 0.424 146 F N 1.067 120.720 119.950 -0.495 0.000 2.069 146 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 146 F C 2.045 177.490 175.800 -0.593 0.000 1.113 146 F CA 1.683 59.414 58.000 -0.447 0.000 1.214 146 F CB -0.986 37.395 39.000 -1.033 0.000 0.978 146 F HN 0.161 nan 8.300 nan 0.000 0.474 147 A N 0.232 122.343 122.820 -1.181 0.000 1.883 147 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 147 A C 2.185 178.934 177.584 -1.391 0.000 1.186 147 A CA 1.910 53.050 52.037 -1.496 0.000 0.624 147 A CB -1.052 17.194 19.000 -1.256 0.000 0.822 147 A HN 0.583 nan 8.150 nan 0.000 0.444 148 E N -0.879 118.895 120.200 -0.709 0.000 2.058 148 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 148 E C 2.136 178.616 176.600 -0.200 0.000 0.997 148 E CA 1.716 57.924 56.400 -0.320 0.000 0.801 148 E CB -0.403 29.219 29.700 -0.129 0.000 0.746 148 E HN 0.634 nan 8.360 nan 0.000 0.450 149 T N 1.189 115.660 114.554 -0.137 0.000 2.684 149 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 149 T C 1.820 176.539 174.700 0.031 0.000 1.036 149 T CA 1.229 63.350 62.100 0.036 0.000 1.148 149 T CB -0.055 68.950 68.868 0.230 0.000 0.863 149 T HN 0.088 nan 8.240 nan 0.000 0.436 150 M N 0.292 119.809 119.600 -0.138 0.000 2.132 150 M HA 0.074 4.554 4.480 -0.000 0.000 0.263 150 M C 2.023 178.505 176.300 0.304 0.000 1.065 150 M CA 1.238 56.586 55.300 0.080 0.000 1.122 150 M CB -1.321 31.141 32.600 -0.229 0.000 1.365 150 M HN 0.201 nan 8.290 nan 0.000 0.411 151 F N 0.938 120.826 119.950 -0.104 0.000 2.134 151 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 151 F C 2.563 178.372 175.800 0.016 0.000 1.097 151 F CA 1.182 59.050 58.000 -0.220 0.000 1.264 151 F CB -1.193 37.593 39.000 -0.357 0.000 1.001 151 F HN 0.209 nan 8.300 nan 0.000 0.479 152 R N -0.202 120.415 120.500 0.195 0.000 2.075 152 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 152 R C 2.072 178.462 176.300 0.149 0.000 1.114 152 R CA 0.967 57.139 56.100 0.119 0.000 0.972 152 R CB -0.362 29.969 30.300 0.053 0.000 0.869 152 R HN 0.134 nan 8.270 nan 0.000 0.437 153 E N 0.262 120.557 120.200 0.159 0.000 2.077 153 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 153 E C 1.009 177.530 176.600 -0.131 0.000 0.989 153 E CA 1.263 57.677 56.400 0.023 0.000 0.800 153 E CB 0.063 29.769 29.700 0.011 0.000 0.746 153 E HN 0.276 nan 8.360 nan 0.000 0.452 154 F N -0.281 119.863 119.950 0.324 0.000 2.647 154 F HA 0.137 4.664 4.527 -0.000 0.000 0.300 154 F C 1.693 177.720 175.800 0.379 0.000 1.106 154 F CA -0.345 57.853 58.000 0.330 0.000 1.313 154 F CB -0.295 38.873 39.000 0.281 0.000 1.007 154 F HN 0.133 nan 8.300 nan 0.000 0.536 155 H N 0.676 119.945 119.070 0.332 0.000 2.275 155 H HA -0.251 4.305 4.556 -0.000 0.000 0.287 155 H C 2.042 177.494 175.328 0.207 0.000 1.097 155 H CA 1.941 58.129 56.048 0.233 0.000 1.169 155 H CB -0.258 29.552 29.762 0.080 0.000 1.349 155 H HN 0.379 nan 8.280 nan 0.000 0.501 156 G N -0.956 107.719 108.800 -0.209 0.000 3.284 156 G HA2 0.061 4.020 3.960 -0.000 0.000 0.236 156 G HA3 0.061 4.020 3.960 -0.000 0.000 0.236 156 G C 1.228 176.098 174.900 -0.050 0.000 1.158 156 G CA -0.208 44.730 45.100 -0.270 0.000 0.774 156 G HN 0.410 nan 8.290 nan 0.000 0.545 157 K N -0.469 119.975 120.400 0.073 0.000 2.348 157 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 157 K C 0.229 176.858 176.600 0.048 0.000 1.052 157 K CA 0.299 56.650 56.287 0.106 0.000 1.004 157 K CB 0.843 33.485 32.500 0.238 0.000 0.873 157 K HN 0.236 nan 8.250 nan 0.000 0.523 158 I N 1.548 122.115 120.570 -0.004 0.000 2.465 158 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 158 I C 0.333 176.284 176.117 -0.278 0.000 1.014 158 I CA -0.519 60.608 61.300 -0.289 0.000 1.093 158 I CB 2.017 39.530 38.000 -0.811 0.000 1.267 158 I HN -0.027 nan 8.210 nan 0.000 0.431 159 Q N 3.820 123.380 119.800 -0.401 0.000 2.189 159 Q HA 0.261 4.601 4.340 -0.000 0.000 0.223 159 Q C -0.393 175.132 176.000 -0.791 0.000 0.828 159 Q CA 0.335 55.872 55.803 -0.443 0.000 0.967 159 Q CB 1.020 29.464 28.738 -0.490 0.000 1.139 159 Q HN 0.559 nan 8.270 nan 0.000 0.497 160 H N -0.983 117.722 119.070 -0.609 0.000 2.744 160 H HA 0.315 4.871 4.556 0.000 0.000 0.339 160 H C -1.151 173.650 175.328 -0.879 0.000 1.004 160 H CA -0.456 55.068 56.048 -0.873 0.000 1.257 160 H CB 0.681 29.414 29.762 -1.716 0.000 1.552 160 H HN -0.032 nan 8.280 nan 0.000 0.522 161 W N 2.982 124.023 121.300 -0.431 0.000 2.915 161 W HA 0.600 5.260 4.660 -0.000 0.000 0.337 161 W C -0.858 175.555 176.519 -0.176 0.000 1.102 161 W CA -0.624 56.560 57.345 -0.267 0.000 1.224 161 W CB 1.680 31.002 29.460 -0.230 0.000 1.416 161 W HN 0.255 nan 8.180 nan 0.000 0.503 162 L N 2.238 123.570 121.223 0.182 0.000 2.410 162 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 162 L C 1.225 178.190 176.870 0.158 0.000 0.983 162 L CA -0.627 54.313 54.840 0.167 0.000 0.822 162 L CB 2.336 44.501 42.059 0.177 0.000 1.285 162 L HN 0.715 nan 8.230 nan 0.000 0.409 163 T N -0.435 114.228 114.554 0.182 0.000 2.668 163 T HA 0.089 4.439 4.350 -0.000 0.000 0.258 163 T C 0.404 174.994 174.700 -0.184 0.000 1.051 163 T CA 0.971 63.141 62.100 0.116 0.000 1.155 163 T CB -0.091 68.991 68.868 0.355 0.000 0.864 163 T HN 0.128 nan 8.240 nan 0.000 0.413 164 F N 1.614 121.642 119.950 0.130 0.000 2.546 164 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 164 F C 0.179 176.013 175.800 0.057 0.000 1.076 164 F CA -1.489 56.563 58.000 0.087 0.000 0.928 164 F CB 1.563 40.491 39.000 -0.120 0.000 1.189 164 F HN 0.168 nan 8.300 nan 0.000 0.465 165 N N 2.336 121.177 118.700 0.235 0.000 2.417 165 N HA 0.155 4.895 4.740 -0.000 0.000 0.274 165 N C -1.164 174.477 175.510 0.218 0.000 0.987 165 N CA -0.115 52.967 53.050 0.053 0.000 0.912 165 N CB 0.901 39.153 38.487 -0.392 0.000 1.177 165 N HN 0.802 nan 8.380 nan 0.000 0.490 166 E N 1.685 121.981 120.200 0.161 0.000 2.393 166 E HA -0.149 4.200 4.350 -0.000 0.000 0.169 166 E C -2.016 174.588 176.600 0.005 0.000 1.591 166 E CA -0.229 56.276 56.400 0.176 0.000 0.661 166 E CB -0.626 29.291 29.700 0.361 0.000 1.097 166 E HN 0.597 nan 8.360 nan 0.000 0.356 167 P HA -0.198 nan 4.420 nan 0.000 0.216 167 P C 1.175 178.148 177.300 -0.546 0.000 1.150 167 P CA 1.242 63.908 63.100 -0.723 0.000 0.837 167 P CB -0.000 30.763 31.700 -1.561 0.000 0.786 168 W N -0.247 120.827 121.300 -0.376 0.000 2.335 168 W HA -0.245 4.415 4.660 -0.000 0.000 0.311 168 W C 2.116 178.575 176.519 -0.100 0.000 1.213 168 W CA 1.473 58.839 57.345 0.035 0.000 1.274 168 W CB -1.022 28.338 29.460 -0.167 0.000 1.148 168 W HN -0.070 nan 8.180 nan 0.000 0.498 169 C N 0.152 119.421 119.300 -0.051 0.000 2.429 169 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 169 C C 2.681 177.281 174.990 -0.649 0.000 1.262 169 C CA 1.223 60.015 59.018 -0.377 0.000 1.733 169 C CB -1.493 26.053 27.740 -0.322 0.000 2.010 169 C HN 0.357 nan 8.230 nan 0.000 0.483 170 I N 1.261 121.461 120.570 -0.617 0.000 2.208 170 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 170 I C 2.625 178.443 176.117 -0.499 0.000 1.097 170 I CA 1.824 62.795 61.300 -0.548 0.000 1.363 170 I CB -0.487 37.297 38.000 -0.362 0.000 1.051 170 I HN 0.338 nan 8.210 nan 0.000 0.413 171 A N 0.543 123.035 122.820 -0.546 0.000 1.864 171 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 171 A C 1.967 179.022 177.584 -0.883 0.000 1.266 171 A CA 0.859 52.484 52.037 -0.688 0.000 0.612 171 A CB -0.968 17.594 19.000 -0.730 0.000 0.940 171 A HN 0.230 nan 8.150 nan 0.000 0.463 172 F N -0.514 119.019 119.950 -0.696 0.000 2.128 172 F HA 0.001 4.528 4.527 -0.000 0.000 0.295 172 F C 2.051 177.332 175.800 -0.864 0.000 1.100 172 F CA 1.107 58.596 58.000 -0.851 0.000 1.260 172 F CB -0.643 37.747 39.000 -1.016 0.000 1.009 172 F HN 0.215 nan 8.300 nan 0.000 0.476 173 L N -0.498 120.168 121.223 -0.928 0.000 2.141 173 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 173 L C 2.146 178.733 176.870 -0.472 0.000 1.094 173 L CA 1.697 56.138 54.840 -0.666 0.000 0.763 173 L CB -0.801 40.864 42.059 -0.656 0.000 0.908 173 L HN -0.006 nan 8.230 nan 0.000 0.437 174 S N -0.745 114.657 115.700 -0.498 0.000 2.439 174 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 174 S C 1.452 175.824 174.600 -0.379 0.000 1.029 174 S CA 0.673 58.617 58.200 -0.426 0.000 0.946 174 S CB -0.117 62.818 63.200 -0.441 0.000 0.797 174 S HN 0.537 nan 8.310 nan 0.000 0.504 175 N N -0.150 118.306 118.700 -0.406 0.000 2.227 175 N HA 0.249 4.989 4.740 -0.000 0.000 0.196 175 N C 1.151 176.448 175.510 -0.356 0.000 1.142 175 N CA 0.242 53.079 53.050 -0.355 0.000 0.887 175 N CB 0.509 38.777 38.487 -0.364 0.000 1.022 175 N HN 0.273 nan 8.380 nan 0.000 0.500 176 M N 0.151 119.510 119.600 -0.402 0.000 2.838 176 M HA 0.287 4.767 4.480 -0.000 0.000 0.251 176 M C 1.124 177.229 176.300 -0.325 0.000 1.393 176 M CA 1.135 56.182 55.300 -0.422 0.000 1.196 176 M CB 0.093 32.334 32.600 -0.600 0.000 1.276 176 M HN -0.115 nan 8.290 nan 0.000 0.541 177 L N -0.505 120.554 121.223 -0.274 0.000 2.529 177 L HA 0.380 4.720 4.340 -0.000 0.000 0.223 177 L C 1.348 178.155 176.870 -0.104 0.000 1.113 177 L CA 0.490 55.241 54.840 -0.148 0.000 0.861 177 L CB -0.582 41.425 42.059 -0.086 0.000 1.012 177 L HN 0.602 nan 8.230 nan 0.000 0.461 178 G N 0.299 109.010 108.800 -0.147 0.000 2.180 178 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 178 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 178 G C 0.820 175.730 174.900 0.016 0.000 0.989 178 G CA 0.605 45.656 45.100 -0.082 0.000 0.692 178 G HN 0.198 nan 8.290 nan 0.000 0.526 179 V N -0.705 119.200 119.914 -0.015 0.000 2.488 179 V HA 0.102 4.222 4.120 -0.000 0.000 0.246 179 V C 1.366 177.617 176.094 0.262 0.000 1.046 179 V CA 1.749 64.126 62.300 0.128 0.000 1.053 179 V CB -0.258 31.583 31.823 0.030 0.000 0.679 179 V HN 0.657 nan 8.190 nan 0.000 0.458 180 H N -1.418 117.500 119.070 -0.252 0.000 2.651 180 H HA 0.654 5.210 4.556 -0.000 0.000 0.353 180 H C 0.207 174.723 175.328 -1.353 0.000 1.178 180 H CA -0.648 55.064 56.048 -0.560 0.000 1.224 180 H CB 1.573 31.167 29.762 -0.280 0.000 1.702 180 H HN 0.358 nan 8.280 nan 0.000 0.550 181 A N 2.330 123.903 122.820 -2.079 0.000 2.531 181 A HA 0.033 4.352 4.320 -0.000 0.000 0.236 181 A C -1.606 175.482 177.584 -0.828 0.000 1.062 181 A CA -0.904 50.055 52.037 -1.797 0.000 0.760 181 A CB -0.136 17.729 19.000 -1.891 0.000 0.995 181 A HN 0.601 nan 8.150 nan 0.000 0.501 182 P HA 0.077 nan 4.420 nan 0.000 0.249 182 P C 0.778 177.857 177.300 -0.369 0.000 1.241 182 P CA 0.959 63.793 63.100 -0.444 0.000 0.781 182 P CB -0.115 31.445 31.700 -0.233 0.000 1.088 183 G N 0.205 108.712 108.800 -0.489 0.000 2.246 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 183 G C -0.137 174.701 174.900 -0.103 0.000 1.055 183 G CA -0.186 44.799 45.100 -0.192 0.000 0.851 183 G HN 0.302 nan 8.290 nan 0.000 0.500 184 L N -0.464 120.657 121.223 -0.170 0.000 2.400 184 L HA 0.801 5.140 4.340 -0.000 0.000 0.264 184 L C 1.034 177.805 176.870 -0.165 0.000 1.061 184 L CA -0.202 54.551 54.840 -0.145 0.000 0.799 184 L CB 1.717 43.681 42.059 -0.159 0.000 1.240 184 L HN 0.352 nan 8.230 nan 0.000 0.461 185 T N -1.774 112.691 114.554 -0.149 0.000 3.418 185 T HA 0.305 4.655 4.350 -0.000 0.000 0.315 185 T C -0.610 173.986 174.700 -0.175 0.000 1.447 185 T CA -0.681 61.320 62.100 -0.165 0.000 1.641 185 T CB -0.240 68.559 68.868 -0.113 0.000 0.904 185 T HN 0.524 nan 8.240 nan 0.000 0.640 186 N N 2.397 120.966 118.700 -0.218 0.000 2.519 186 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 186 N C 0.510 175.855 175.510 -0.275 0.000 1.107 186 N CA -0.589 52.336 53.050 -0.207 0.000 0.904 186 N CB 2.207 40.595 38.487 -0.166 0.000 1.500 186 N HN 0.373 nan 8.380 nan 0.000 0.510 187 L N 2.406 123.456 121.223 -0.289 0.000 2.012 187 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 187 L C 2.113 178.776 176.870 -0.344 0.000 1.073 187 L CA 1.909 56.532 54.840 -0.362 0.000 0.748 187 L CB -0.014 41.861 42.059 -0.307 0.000 0.891 187 L HN 0.661 nan 8.230 nan 0.000 0.431 188 Q N -0.186 119.465 119.800 -0.249 0.000 2.096 188 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 188 Q C 2.093 177.957 176.000 -0.226 0.000 0.982 188 Q CA 2.921 58.597 55.803 -0.212 0.000 0.850 188 Q CB -0.489 28.163 28.738 -0.144 0.000 0.901 188 Q HN 0.655 nan 8.270 nan 0.000 0.422 189 T N -2.408 112.013 114.554 -0.221 0.000 2.867 189 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 189 T C 1.800 176.320 174.700 -0.299 0.000 1.057 189 T CA 1.268 63.241 62.100 -0.211 0.000 1.136 189 T CB -0.506 68.261 68.868 -0.169 0.000 0.874 189 T HN 0.310 nan 8.240 nan 0.000 0.466 190 A N 1.517 124.090 122.820 -0.412 0.000 1.902 190 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 190 A C 2.407 179.572 177.584 -0.698 0.000 1.181 190 A CA 1.387 53.037 52.037 -0.645 0.000 0.623 190 A CB -0.794 17.730 19.000 -0.793 0.000 0.818 190 A HN 0.607 nan 8.150 nan 0.000 0.443 191 I N -0.199 120.063 120.570 -0.513 0.000 2.315 191 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 191 I C 1.796 177.803 176.117 -0.182 0.000 1.117 191 I CA 1.315 62.445 61.300 -0.283 0.000 1.404 191 I CB -0.425 37.444 38.000 -0.218 0.000 1.071 191 I HN 0.249 nan 8.210 nan 0.000 0.419 192 D N 0.568 120.813 120.400 -0.258 0.000 2.097 192 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 192 D C 2.379 178.424 176.300 -0.425 0.000 0.989 192 D CA 1.144 54.928 54.000 -0.359 0.000 0.827 192 D CB -0.391 40.255 40.800 -0.256 0.000 0.966 192 D HN 0.105 nan 8.370 nan 0.000 0.456 193 V N 1.052 120.807 119.914 -0.264 0.000 2.287 193 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 193 V C 2.547 178.488 176.094 -0.255 0.000 1.053 193 V CA 2.128 64.315 62.300 -0.188 0.000 1.027 193 V CB -1.082 30.607 31.823 -0.224 0.000 0.646 193 V HN 0.261 nan 8.190 nan 0.000 0.447 194 G N -1.195 107.488 108.800 -0.195 0.000 2.440 194 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 194 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 194 G C 1.477 176.454 174.900 0.128 0.000 1.154 194 G CA 1.330 46.485 45.100 0.093 0.000 0.767 194 G HN 0.645 nan 8.290 nan 0.000 0.552 195 H N -0.084 118.979 119.070 -0.011 0.000 2.357 195 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 195 H C 2.317 177.661 175.328 0.027 0.000 1.082 195 H CA 1.836 57.900 56.048 0.026 0.000 1.342 195 H CB -0.353 29.391 29.762 -0.030 0.000 1.389 195 H HN 0.599 nan 8.280 nan 0.000 0.511 196 H N -0.890 118.131 119.070 -0.081 0.000 2.389 196 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 196 H C 2.135 177.309 175.328 -0.256 0.000 1.081 196 H CA 0.918 56.914 56.048 -0.087 0.000 1.345 196 H CB 0.145 29.995 29.762 0.148 0.000 1.393 196 H HN 0.382 nan 8.280 nan 0.000 0.520 197 L N -0.148 120.778 121.223 -0.495 0.000 2.141 197 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 197 L C 1.810 178.203 176.870 -0.795 0.000 1.094 197 L CA 1.404 55.529 54.840 -1.193 0.000 0.763 197 L CB -0.772 40.182 42.059 -1.841 0.000 0.908 197 L HN 0.185 nan 8.230 nan 0.000 0.437 198 L N -0.772 120.199 121.223 -0.420 0.000 2.093 198 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 198 L C 2.541 179.337 176.870 -0.124 0.000 1.085 198 L CA 0.808 55.515 54.840 -0.222 0.000 0.755 198 L CB -0.422 41.546 42.059 -0.152 0.000 0.904 198 L HN 0.199 nan 8.230 nan 0.000 0.435 199 V N -0.092 119.712 119.914 -0.184 0.000 2.358 199 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 199 V C 2.743 178.852 176.094 0.026 0.000 1.047 199 V CA 1.686 63.932 62.300 -0.089 0.000 1.035 199 V CB -0.876 30.884 31.823 -0.105 0.000 0.658 199 V HN 0.463 nan 8.190 nan 0.000 0.452 200 A N -0.319 122.539 122.820 0.063 0.000 1.908 200 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 200 A C 2.268 180.029 177.584 0.295 0.000 1.181 200 A CA 2.154 54.338 52.037 0.244 0.000 0.627 200 A CB -0.958 18.220 19.000 0.296 0.000 0.818 200 A HN 0.743 nan 8.150 nan 0.000 0.445 201 H N -0.222 118.938 119.070 0.150 0.000 2.290 201 H HA -0.129 4.427 4.556 0.000 0.000 0.298 201 H C 2.266 177.664 175.328 0.117 0.000 1.087 201 H CA 2.082 58.258 56.048 0.213 0.000 1.291 201 H CB -0.637 29.183 29.762 0.098 0.000 1.369 201 H HN 0.373 nan 8.280 nan 0.000 0.492 202 G N 1.334 110.066 108.800 -0.114 0.000 2.446 202 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 202 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 202 G C 2.144 176.981 174.900 -0.104 0.000 1.168 202 G CA 0.876 45.876 45.100 -0.166 0.000 0.771 202 G HN 0.386 nan 8.290 nan 0.000 0.551 203 L N 0.735 121.954 121.223 -0.007 0.000 2.046 203 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 203 L C 3.203 180.103 176.870 0.050 0.000 1.077 203 L CA 1.287 56.146 54.840 0.032 0.000 0.747 203 L CB -0.393 41.711 42.059 0.074 0.000 0.896 203 L HN 0.185 nan 8.230 nan 0.000 0.432 204 S N -0.552 115.203 115.700 0.092 0.000 2.382 204 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 204 S C 2.023 176.706 174.600 0.139 0.000 1.027 204 S CA 1.085 59.377 58.200 0.154 0.000 0.991 204 S CB -0.192 63.152 63.200 0.240 0.000 0.823 204 S HN 0.169 nan 8.310 nan 0.000 0.469 205 V N 1.921 121.795 119.914 -0.066 0.000 2.358 205 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 205 V C 2.585 178.664 176.094 -0.026 0.000 1.047 205 V CA 1.441 63.661 62.300 -0.132 0.000 1.035 205 V CB -0.564 31.091 31.823 -0.280 0.000 0.658 205 V HN 0.365 nan 8.190 nan 0.000 0.452 206 R N -0.109 120.377 120.500 -0.024 0.000 2.082 206 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 206 R C 2.597 178.903 176.300 0.011 0.000 1.136 206 R CA 1.428 57.523 56.100 -0.008 0.000 0.935 206 R CB -0.414 29.881 30.300 -0.008 0.000 0.842 206 R HN 0.364 nan 8.270 nan 0.000 0.430 207 R N 0.106 120.637 120.500 0.051 0.000 2.103 207 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 207 R C 2.096 178.407 176.300 0.018 0.000 1.142 207 R CA 1.221 57.361 56.100 0.067 0.000 0.960 207 R CB -1.108 29.276 30.300 0.139 0.000 0.858 207 R HN 0.262 nan 8.270 nan 0.000 0.439 208 F N 2.094 121.913 119.950 -0.220 0.000 2.095 208 F HA -0.237 4.290 4.527 0.000 0.000 0.298 208 F C 2.320 177.889 175.800 -0.385 0.000 1.104 208 F CA 1.651 59.264 58.000 -0.645 0.000 1.232 208 F CB 0.045 38.512 39.000 -0.889 0.000 0.987 208 F HN -0.123 nan 8.300 nan 0.000 0.475 209 R N 0.655 121.108 120.500 -0.078 0.000 2.075 209 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 209 R C 2.112 178.325 176.300 -0.146 0.000 1.126 209 R CA 1.691 57.729 56.100 -0.103 0.000 0.963 209 R CB -1.079 29.211 30.300 -0.017 0.000 0.858 209 R HN 0.448 nan 8.270 nan 0.000 0.435 210 E N 0.731 120.866 120.200 -0.109 0.000 2.077 210 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 210 E C 1.963 178.482 176.600 -0.136 0.000 0.989 210 E CA 0.822 57.164 56.400 -0.096 0.000 0.800 210 E CB -0.103 29.562 29.700 -0.059 0.000 0.746 210 E HN 0.201 nan 8.360 nan 0.000 0.452 211 L N -0.314 120.800 121.223 -0.183 0.000 2.478 211 L HA 0.062 4.402 4.340 -0.000 0.000 0.223 211 L C 1.317 177.999 176.870 -0.312 0.000 1.140 211 L CA 0.393 55.100 54.840 -0.222 0.000 0.842 211 L CB -0.261 41.673 42.059 -0.207 0.000 0.953 211 L HN 0.306 nan 8.230 nan 0.000 0.452 212 G N 0.711 109.308 108.800 -0.339 0.000 2.221 212 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 212 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 212 G C 0.308 174.971 174.900 -0.395 0.000 1.041 212 G CA 0.379 45.286 45.100 -0.322 0.000 0.807 212 G HN 0.294 nan 8.290 nan 0.000 0.502 213 T N 0.987 115.129 114.554 -0.687 0.000 2.903 213 T HA 0.411 4.761 4.350 -0.000 0.000 0.314 213 T C 1.115 175.531 174.700 -0.473 0.000 1.078 213 T CA 0.529 62.263 62.100 -0.610 0.000 1.114 213 T CB 1.022 69.139 68.868 -1.252 0.000 0.987 213 T HN 0.403 nan 8.240 nan 0.000 0.548 214 S N 1.482 117.168 115.700 -0.024 0.000 2.564 214 S HA 0.529 4.999 4.470 -0.000 0.000 0.278 214 S C 1.077 175.807 174.600 0.217 0.000 1.333 214 S CA 0.247 58.439 58.200 -0.013 0.000 1.048 214 S CB 0.364 63.486 63.200 -0.129 0.000 0.900 214 S HN 1.236 nan 8.310 nan 0.000 0.505 215 G N 2.275 111.155 108.800 0.134 0.000 2.568 215 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.222 215 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.222 215 G C -0.876 174.182 174.900 0.264 0.000 1.321 215 G CA -0.105 45.084 45.100 0.147 0.000 0.893 215 G HN 0.908 nan 8.290 nan 0.000 0.569 216 Q N -1.010 118.862 119.800 0.121 0.000 2.399 216 Q HA 0.853 5.193 4.340 -0.000 0.000 0.276 216 Q C -0.563 175.345 176.000 -0.152 0.000 1.098 216 Q CA -1.129 54.692 55.803 0.030 0.000 0.827 216 Q CB 2.887 31.649 28.738 0.039 0.000 1.386 216 Q HN 1.204 nan 8.270 nan 0.000 0.443 217 I N 0.019 120.404 120.570 -0.309 0.000 2.722 217 I HA 0.778 4.947 4.170 -0.000 0.000 0.295 217 I C -1.077 174.961 176.117 -0.132 0.000 1.161 217 I CA -0.500 60.560 61.300 -0.401 0.000 1.032 217 I CB 2.193 39.542 38.000 -1.085 0.000 1.244 217 I HN 0.929 nan 8.210 nan 0.000 0.421 218 G N 6.172 114.974 108.800 0.003 0.000 2.815 218 G HA2 0.578 4.538 3.960 -0.000 0.000 0.305 218 G HA3 0.578 4.538 3.960 -0.000 0.000 0.305 218 G C -2.091 172.918 174.900 0.181 0.000 1.277 218 G CA -0.572 44.601 45.100 0.122 0.000 0.795 218 G HN 0.666 nan 8.290 nan 0.000 0.528 219 I N -0.675 119.982 120.570 0.145 0.000 2.828 219 I HA 0.711 4.880 4.170 -0.000 0.000 0.302 219 I C -0.714 175.471 176.117 0.112 0.000 1.101 219 I CA -1.401 59.958 61.300 0.099 0.000 1.031 219 I CB 2.313 40.238 38.000 -0.126 0.000 1.231 219 I HN 0.725 nan 8.210 nan 0.000 0.427 220 A N 7.880 130.767 122.820 0.111 0.000 2.802 220 A HA 0.592 4.912 4.320 -0.000 0.000 0.344 220 A C -2.739 174.908 177.584 0.106 0.000 1.215 220 A CA -1.466 50.640 52.037 0.116 0.000 0.821 220 A CB -0.175 18.890 19.000 0.108 0.000 1.099 220 A HN 0.397 nan 8.150 nan 0.000 0.479 221 P HA 0.129 nan 4.420 nan 0.000 0.275 221 P C -0.773 176.643 177.300 0.193 0.000 1.228 221 P CA -0.269 62.909 63.100 0.130 0.000 0.786 221 P CB 0.957 32.762 31.700 0.175 0.000 0.927 222 N N 1.718 120.559 118.700 0.235 0.000 2.514 222 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 222 N C -0.549 175.142 175.510 0.301 0.000 1.126 222 N CA -0.452 52.759 53.050 0.269 0.000 0.978 222 N CB 0.525 39.195 38.487 0.305 0.000 1.106 222 N HN 0.105 nan 8.380 nan 0.000 0.461 223 V N 0.907 120.960 119.914 0.232 0.000 2.481 223 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 223 V C 0.142 176.254 176.094 0.030 0.000 1.042 223 V CA -0.484 61.939 62.300 0.204 0.000 0.928 223 V CB 1.418 33.397 31.823 0.260 0.000 0.986 223 V HN 0.912 nan 8.190 nan 0.000 0.462 224 S N 5.839 121.474 115.700 -0.110 0.000 2.578 224 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 224 S C -1.394 173.244 174.600 0.063 0.000 1.091 224 S CA -0.585 57.407 58.200 -0.347 0.000 1.032 224 S CB 1.217 63.895 63.200 -0.869 0.000 1.064 224 S HN 0.779 nan 8.310 nan 0.000 0.508 225 W N 3.284 124.472 121.300 -0.188 0.000 3.326 225 W HA 0.579 5.239 4.660 -0.000 0.000 0.333 225 W C -1.559 174.894 176.519 -0.111 0.000 1.108 225 W CA -0.664 56.613 57.345 -0.114 0.000 1.245 225 W CB 1.512 30.990 29.460 0.030 0.000 1.331 225 W HN 0.900 nan 8.180 nan 0.000 0.464 226 A N 4.301 126.645 122.820 -0.792 0.000 2.414 226 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 226 A C -2.020 175.160 177.584 -0.673 0.000 1.054 226 A CA -0.517 51.194 52.037 -0.543 0.000 0.724 226 A CB 2.172 20.937 19.000 -0.392 0.000 1.267 226 A HN 0.290 nan 8.150 nan 0.000 0.418 227 V N 3.970 123.670 119.914 -0.356 0.000 2.555 227 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 227 V C -2.214 173.803 176.094 -0.129 0.000 1.038 227 V CA -1.820 60.337 62.300 -0.238 0.000 0.887 227 V CB 2.424 34.192 31.823 -0.091 0.000 0.991 227 V HN 0.860 nan 8.190 nan 0.000 0.434 228 P HA 0.083 nan 4.420 nan 0.000 0.275 228 P C -0.146 177.170 177.300 0.026 0.000 1.227 228 P CA 0.019 63.098 63.100 -0.035 0.000 0.781 228 P CB 1.010 32.680 31.700 -0.050 0.000 0.906 229 Y N 3.063 123.337 120.300 -0.043 0.000 2.133 229 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 229 Y C 1.481 177.372 175.900 -0.016 0.000 1.134 229 Y CA 2.029 60.115 58.100 -0.024 0.000 1.133 229 Y CB -0.159 38.290 38.460 -0.017 0.000 0.987 229 Y HN 0.474 nan 8.280 nan 0.000 0.502 230 S N -1.720 114.018 115.700 0.064 0.000 2.747 230 S HA 0.260 4.729 4.470 -0.000 0.000 0.300 230 S C 0.755 175.344 174.600 -0.019 0.000 1.121 230 S CA -0.106 58.085 58.200 -0.015 0.000 0.995 230 S CB 1.177 64.419 63.200 0.071 0.000 1.113 230 S HN 0.331 nan 8.310 nan 0.000 0.547 231 T N -1.037 113.500 114.554 -0.028 0.000 3.219 231 T HA 0.212 4.561 4.350 -0.000 0.000 0.249 231 T C 0.836 175.524 174.700 -0.020 0.000 1.099 231 T CA 0.079 62.161 62.100 -0.030 0.000 0.988 231 T CB -1.126 67.722 68.868 -0.033 0.000 0.999 231 T HN 0.832 nan 8.240 nan 0.000 0.550 232 S N 0.518 116.216 115.700 -0.003 0.000 2.579 232 S HA 0.221 4.691 4.470 -0.000 0.000 0.275 232 S C 1.096 175.681 174.600 -0.025 0.000 1.345 232 S CA -0.503 57.695 58.200 -0.004 0.000 1.031 232 S CB 1.323 64.538 63.200 0.024 0.000 0.892 232 S HN 0.169 nan 8.310 nan 0.000 0.529 233 E N 1.255 121.431 120.200 -0.041 0.000 2.110 233 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 233 E C 2.108 178.655 176.600 -0.089 0.000 0.988 233 E CA 1.894 58.255 56.400 -0.066 0.000 0.804 233 E CB -0.264 29.395 29.700 -0.068 0.000 0.745 233 E HN 0.943 nan 8.360 nan 0.000 0.458 234 E N -0.196 119.949 120.200 -0.092 0.000 2.106 234 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 234 E C 1.191 177.765 176.600 -0.045 0.000 0.984 234 E CA 1.369 57.678 56.400 -0.152 0.000 0.806 234 E CB -0.218 29.340 29.700 -0.236 0.000 0.750 234 E HN 0.112 nan 8.360 nan 0.000 0.458 235 D N 1.265 121.677 120.400 0.021 0.000 2.149 235 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 235 D C 1.781 178.059 176.300 -0.036 0.000 0.972 235 D CA 1.076 55.100 54.000 0.041 0.000 0.835 235 D CB -0.127 40.709 40.800 0.061 0.000 0.966 235 D HN 0.214 nan 8.370 nan 0.000 0.476 236 K N 0.560 120.922 120.400 -0.064 0.000 2.057 236 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 236 K C 1.944 178.461 176.600 -0.137 0.000 1.049 236 K CA 1.240 57.464 56.287 -0.104 0.000 0.931 236 K CB -0.006 32.437 32.500 -0.096 0.000 0.714 236 K HN 0.033 nan 8.250 nan 0.000 0.440 237 A N 1.061 123.801 122.820 -0.134 0.000 1.898 237 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 237 A C 2.336 179.824 177.584 -0.159 0.000 1.181 237 A CA 1.726 53.669 52.037 -0.157 0.000 0.620 237 A CB -0.812 18.093 19.000 -0.159 0.000 0.819 237 A HN 0.474 nan 8.150 nan 0.000 0.442 238 A N -0.902 121.842 122.820 -0.125 0.000 1.908 238 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 238 A C 2.283 179.761 177.584 -0.177 0.000 1.181 238 A CA 1.838 53.801 52.037 -0.123 0.000 0.627 238 A CB -1.272 17.733 19.000 0.009 0.000 0.818 238 A HN 0.614 nan 8.150 nan 0.000 0.445 239 C N -1.262 117.932 119.300 -0.178 0.000 2.457 239 C HA 0.177 4.637 4.460 -0.000 0.000 0.278 239 C C 3.287 178.120 174.990 -0.260 0.000 1.309 239 C CA 0.453 59.321 59.018 -0.251 0.000 1.735 239 C CB -1.287 26.279 27.740 -0.290 0.000 1.992 239 C HN 0.712 nan 8.230 nan 0.000 0.493 240 A N 0.886 123.591 122.820 -0.192 0.000 1.902 240 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 240 A C 2.256 179.886 177.584 0.076 0.000 1.181 240 A CA 1.321 53.298 52.037 -0.100 0.000 0.623 240 A CB -0.500 18.382 19.000 -0.197 0.000 0.818 240 A HN 0.645 nan 8.150 nan 0.000 0.443 241 R N -0.981 119.515 120.500 -0.008 0.000 2.073 241 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 241 R C 2.325 178.470 176.300 -0.259 0.000 1.134 241 R CA 1.876 57.843 56.100 -0.222 0.000 0.952 241 R CB -0.903 29.058 30.300 -0.565 0.000 0.850 241 R HN 0.524 nan 8.270 nan 0.000 0.433 242 T N 1.471 115.871 114.554 -0.256 0.000 2.684 242 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 242 T C 1.949 176.528 174.700 -0.202 0.000 1.036 242 T CA 1.342 63.292 62.100 -0.250 0.000 1.148 242 T CB -0.162 68.542 68.868 -0.272 0.000 0.863 242 T HN 0.145 nan 8.240 nan 0.000 0.436 243 I N 0.844 121.293 120.570 -0.202 0.000 2.163 243 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 243 I C 2.720 178.873 176.117 0.058 0.000 1.081 243 I CA 1.017 62.225 61.300 -0.152 0.000 1.353 243 I CB -0.362 37.446 38.000 -0.320 0.000 1.054 243 I HN 0.158 nan 8.210 nan 0.000 0.407 244 S N 0.763 116.544 115.700 0.135 0.000 2.399 244 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 244 S C 1.884 176.635 174.600 0.251 0.000 1.022 244 S CA 1.108 59.478 58.200 0.283 0.000 0.983 244 S CB -0.354 63.097 63.200 0.419 0.000 0.803 244 S HN 0.266 nan 8.310 nan 0.000 0.480 245 L N 0.956 122.229 121.223 0.082 0.000 2.141 245 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 245 L C 1.867 178.966 176.870 0.381 0.000 1.094 245 L CA 1.841 56.714 54.840 0.055 0.000 0.763 245 L CB -0.586 41.353 42.059 -0.200 0.000 0.908 245 L HN 0.244 nan 8.230 nan 0.000 0.437 246 H N -1.716 117.449 119.070 0.158 0.000 2.333 246 H HA -0.032 4.524 4.556 -0.000 0.000 0.302 246 H C 2.293 177.909 175.328 0.480 0.000 1.075 246 H CA 1.737 57.913 56.048 0.214 0.000 1.348 246 H CB 0.124 29.797 29.762 -0.149 0.000 1.393 246 H HN 0.530 nan 8.280 nan 0.000 0.509 247 S N -0.810 115.210 115.700 0.533 0.000 2.738 247 S HA -0.035 4.435 4.470 -0.000 0.000 0.216 247 S C 1.687 176.589 174.600 0.502 0.000 0.968 247 S CA 0.282 58.790 58.200 0.513 0.000 0.879 247 S CB -0.053 63.423 63.200 0.460 0.000 0.837 247 S HN 0.231 nan 8.310 nan 0.000 0.622 248 D N 0.581 121.281 120.400 0.498 0.000 2.190 248 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 248 D C 1.382 177.872 176.300 0.317 0.000 0.992 248 D CA 1.050 55.324 54.000 0.457 0.000 0.854 248 D CB -0.338 40.753 40.800 0.485 0.000 0.936 248 D HN 0.516 nan 8.370 nan 0.000 0.462 249 W N 0.270 121.641 121.300 0.118 0.000 2.364 249 W HA -0.159 4.501 4.660 0.000 0.000 0.281 249 W C 1.700 178.039 176.519 -0.300 0.000 1.219 249 W CA 1.068 58.364 57.345 -0.082 0.000 1.220 249 W CB -0.355 28.973 29.460 -0.221 0.000 1.127 249 W HN -0.056 nan 8.180 nan 0.000 0.556 250 F N -2.158 117.929 119.950 0.229 0.000 2.559 250 F HA 0.133 4.660 4.527 -0.000 0.000 0.286 250 F C 1.930 177.668 175.800 -0.103 0.000 1.108 250 F CA 0.527 58.537 58.000 0.018 0.000 1.436 250 F CB -0.832 38.221 39.000 0.088 0.000 1.130 250 F HN -0.326 nan 8.300 nan 0.000 0.584 251 L N -0.302 120.988 121.223 0.113 0.000 2.270 251 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 251 L C 2.429 179.175 176.870 -0.206 0.000 1.104 251 L CA 0.925 55.707 54.840 -0.096 0.000 0.804 251 L CB -0.481 41.434 42.059 -0.241 0.000 0.937 251 L HN 0.209 nan 8.230 nan 0.000 0.450 252 Q N 0.479 120.252 119.800 -0.045 0.000 2.079 252 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 252 Q C -0.552 175.392 176.000 -0.092 0.000 0.974 252 Q CA 1.491 57.325 55.803 0.053 0.000 0.840 252 Q CB -0.428 28.390 28.738 0.133 0.000 0.898 252 Q HN 0.284 nan 8.270 nan 0.000 0.430 253 P HA -0.135 nan 4.420 nan 0.000 0.217 253 P C 0.898 178.070 177.300 -0.215 0.000 1.150 253 P CA 1.178 64.064 63.100 -0.356 0.000 0.832 253 P CB 0.000 31.302 31.700 -0.664 0.000 0.787 254 I N -2.602 117.838 120.570 -0.217 0.000 2.202 254 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 254 I C 1.963 177.893 176.117 -0.311 0.000 1.091 254 I CA 1.747 62.891 61.300 -0.258 0.000 1.368 254 I CB -0.476 37.317 38.000 -0.344 0.000 1.058 254 I HN -0.034 nan 8.210 nan 0.000 0.410 255 Y N -0.052 120.159 120.300 -0.148 0.000 2.476 255 Y HA 0.022 4.572 4.550 -0.000 0.000 0.283 255 Y C 2.088 177.999 175.900 0.017 0.000 1.109 255 Y CA 0.531 58.591 58.100 -0.066 0.000 1.246 255 Y CB 0.180 38.570 38.460 -0.116 0.000 1.068 255 Y HN 0.147 nan 8.280 nan 0.000 0.552 256 Q N -1.288 118.602 119.800 0.150 0.000 2.164 256 Q HA 0.269 4.609 4.340 -0.000 0.000 0.226 256 Q C 1.067 177.094 176.000 0.046 0.000 0.813 256 Q CA 0.403 56.279 55.803 0.122 0.000 0.978 256 Q CB 1.400 30.241 28.738 0.172 0.000 1.149 256 Q HN 0.421 nan 8.270 nan 0.000 0.489 257 G N 1.801 110.596 108.800 -0.009 0.000 2.147 257 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 257 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 257 G C 0.028 174.902 174.900 -0.043 0.000 1.005 257 G CA 0.487 45.567 45.100 -0.033 0.000 0.713 257 G HN 0.455 nan 8.290 nan 0.000 0.515 258 S N -1.788 113.866 115.700 -0.077 0.000 2.565 258 S HA 0.694 5.164 4.470 -0.000 0.000 0.269 258 S C -0.799 173.720 174.600 -0.134 0.000 1.153 258 S CA -1.171 56.995 58.200 -0.056 0.000 0.835 258 S CB 1.582 64.801 63.200 0.032 0.000 1.122 258 S HN 0.564 nan 8.310 nan 0.000 0.462 259 Y N 0.900 121.117 120.300 -0.138 0.000 2.307 259 Y HA 0.466 5.016 4.550 -0.000 0.000 0.324 259 Y C -2.337 173.521 175.900 -0.070 0.000 1.238 259 Y CA -1.828 56.108 58.100 -0.275 0.000 1.280 259 Y CB 0.661 38.866 38.460 -0.426 0.000 1.248 259 Y HN 0.422 nan 8.280 nan 0.000 0.508 260 P HA -0.049 nan 4.420 nan 0.000 0.260 260 P C 0.100 177.551 177.300 0.252 0.000 1.207 260 P CA 0.324 63.590 63.100 0.276 0.000 0.780 260 P CB 0.726 32.633 31.700 0.345 0.000 0.789 261 Q N 4.656 124.609 119.800 0.255 0.000 2.077 261 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 261 Q C 1.490 177.621 176.000 0.218 0.000 0.989 261 Q CA 2.110 58.038 55.803 0.208 0.000 0.853 261 Q CB -0.976 27.866 28.738 0.172 0.000 0.907 261 Q HN 0.556 nan 8.270 nan 0.000 0.418 262 F N -1.265 118.723 119.950 0.064 0.000 2.216 262 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 262 F C 1.481 177.290 175.800 0.015 0.000 1.085 262 F CA 1.009 59.029 58.000 0.034 0.000 1.326 262 F CB -0.690 38.306 39.000 -0.006 0.000 1.027 262 F HN 0.085 nan 8.300 nan 0.000 0.497 263 L N -0.269 120.541 121.223 -0.690 0.000 2.270 263 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 263 L C 2.447 179.117 176.870 -0.334 0.000 1.104 263 L CA 0.213 54.590 54.840 -0.771 0.000 0.804 263 L CB -0.312 41.277 42.059 -0.783 0.000 0.937 263 L HN 0.087 nan 8.230 nan 0.000 0.450 264 V N -0.071 119.856 119.914 0.022 0.000 2.307 264 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 264 V C 2.019 178.172 176.094 0.099 0.000 1.045 264 V CA 1.887 64.277 62.300 0.151 0.000 1.024 264 V CB -0.411 31.497 31.823 0.141 0.000 0.651 264 V HN 0.434 nan 8.190 nan 0.000 0.449 265 D N -1.068 119.378 120.400 0.076 0.000 2.117 265 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 265 D C 1.802 178.149 176.300 0.078 0.000 0.987 265 D CA 1.167 55.217 54.000 0.083 0.000 0.829 265 D CB -0.357 40.508 40.800 0.109 0.000 0.961 265 D HN 0.606 nan 8.370 nan 0.000 0.460 266 W N 0.842 122.035 121.300 -0.179 0.000 2.333 266 W HA -0.261 4.398 4.660 -0.000 0.000 0.316 266 W C 1.620 178.090 176.519 -0.083 0.000 1.215 266 W CA 1.003 58.216 57.345 -0.220 0.000 1.278 266 W CB -0.442 28.729 29.460 -0.481 0.000 1.154 266 W HN -0.082 nan 8.180 nan 0.000 0.486 267 F N 0.989 121.009 119.950 0.117 0.000 2.234 267 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 267 F C 2.729 178.503 175.800 -0.044 0.000 1.087 267 F CA 1.404 59.416 58.000 0.021 0.000 1.340 267 F CB -1.721 37.311 39.000 0.053 0.000 1.031 267 F HN -0.093 nan 8.300 nan 0.000 0.500 268 A N 0.079 122.991 122.820 0.152 0.000 1.933 268 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 268 A C 2.180 179.761 177.584 -0.006 0.000 1.175 268 A CA 1.521 53.595 52.037 0.062 0.000 0.628 268 A CB -0.539 18.491 19.000 0.050 0.000 0.814 268 A HN 0.256 nan 8.150 nan 0.000 0.444 269 E N 0.022 120.184 120.200 -0.064 0.000 2.209 269 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 269 E C 1.536 178.052 176.600 -0.140 0.000 0.993 269 E CA 1.224 57.542 56.400 -0.137 0.000 0.819 269 E CB -0.299 29.237 29.700 -0.272 0.000 0.745 269 E HN 0.806 nan 8.360 nan 0.000 0.477 270 Q N -0.771 118.961 119.800 -0.114 0.000 2.280 270 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 270 Q C 0.633 176.608 176.000 -0.041 0.000 0.903 270 Q CA 0.348 56.104 55.803 -0.078 0.000 0.948 270 Q CB 0.750 29.463 28.738 -0.042 0.000 1.058 270 Q HN 0.358 nan 8.270 nan 0.000 0.493 271 G N 0.204 108.985 108.800 -0.031 0.000 2.143 271 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 271 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 271 G C -0.013 174.870 174.900 -0.028 0.000 0.991 271 G CA 0.152 45.234 45.100 -0.029 0.000 0.689 271 G HN 0.486 nan 8.290 nan 0.000 0.522 272 A N -0.233 122.581 122.820 -0.010 0.000 2.350 272 A HA 0.996 5.316 4.320 -0.000 0.000 0.324 272 A C 0.225 177.814 177.584 0.008 0.000 1.118 272 A CA 0.502 52.518 52.037 -0.035 0.000 0.783 272 A CB 1.553 20.491 19.000 -0.104 0.000 1.236 272 A HN 1.698 nan 8.150 nan 0.000 0.457 273 T N -1.123 113.416 114.554 -0.025 0.000 2.909 273 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 273 T C -0.524 174.133 174.700 -0.072 0.000 1.073 273 T CA -0.677 61.411 62.100 -0.019 0.000 0.999 273 T CB 1.036 69.891 68.868 -0.023 0.000 1.098 273 T HN 0.644 nan 8.240 nan 0.000 0.477 274 V N 3.854 123.700 119.914 -0.113 0.000 2.572 274 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 274 V C -1.531 174.410 176.094 -0.256 0.000 1.039 274 V CA -1.410 60.743 62.300 -0.246 0.000 1.055 274 V CB 0.380 31.908 31.823 -0.492 0.000 0.969 274 V HN 0.837 nan 8.190 nan 0.000 0.482 275 P HA 0.267 nan 4.420 nan 0.000 0.230 275 P C -0.269 176.907 177.300 -0.208 0.000 1.791 275 P CA -0.019 62.998 63.100 -0.139 0.000 1.020 275 P CB -0.129 31.566 31.700 -0.008 0.000 1.977 276 I N 1.347 121.755 120.570 -0.269 0.000 2.396 276 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 276 I C 1.004 177.139 176.117 0.030 0.000 1.056 276 I CA -0.163 61.040 61.300 -0.162 0.000 1.365 276 I CB 0.461 38.396 38.000 -0.109 0.000 1.407 276 I HN 0.088 nan 8.210 nan 0.000 0.509 277 Q N 4.248 124.128 119.800 0.132 0.000 2.205 277 Q HA 0.255 4.594 4.340 -0.000 0.000 0.249 277 Q C -0.885 175.170 176.000 0.092 0.000 0.948 277 Q CA -1.078 54.786 55.803 0.102 0.000 0.895 277 Q CB 1.455 30.263 28.738 0.116 0.000 1.249 277 Q HN 0.446 nan 8.270 nan 0.000 0.458 278 D N 0.333 120.771 120.400 0.063 0.000 2.493 278 D HA 0.121 4.761 4.640 -0.000 0.000 0.240 278 D C 1.008 177.342 176.300 0.057 0.000 1.142 278 D CA 1.540 55.571 54.000 0.053 0.000 0.872 278 D CB 0.490 41.313 40.800 0.038 0.000 1.173 278 D HN 0.817 nan 8.370 nan 0.000 0.467 279 G N 2.639 111.471 108.800 0.052 0.000 2.189 279 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 279 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 279 G C 1.027 175.961 174.900 0.056 0.000 0.975 279 G CA 0.514 45.641 45.100 0.045 0.000 0.644 279 G HN 0.496 nan 8.290 nan 0.000 0.537 280 D N 0.137 120.592 120.400 0.092 0.000 2.097 280 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 280 D C 2.702 179.053 176.300 0.084 0.000 0.989 280 D CA 1.445 55.516 54.000 0.117 0.000 0.827 280 D CB -0.176 40.787 40.800 0.271 0.000 0.966 280 D HN 0.348 nan 8.370 nan 0.000 0.456 281 M N 0.785 120.441 119.600 0.093 0.000 2.149 281 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 281 M C 1.367 177.670 176.300 0.005 0.000 1.064 281 M CA 1.143 56.466 55.300 0.039 0.000 1.102 281 M CB -0.883 31.740 32.600 0.038 0.000 1.369 281 M HN -0.022 nan 8.290 nan 0.000 0.408 282 D N 0.334 120.743 120.400 0.016 0.000 2.144 282 D HA -0.017 4.622 4.640 -0.000 0.000 0.200 282 D C 2.215 178.512 176.300 -0.005 0.000 0.978 282 D CA 0.982 54.985 54.000 0.004 0.000 0.833 282 D CB -0.124 40.682 40.800 0.011 0.000 0.961 282 D HN 0.357 nan 8.370 nan 0.000 0.470 283 I N 0.699 121.270 120.570 0.000 0.000 2.202 283 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 283 I C 2.315 178.419 176.117 -0.022 0.000 1.091 283 I CA 0.723 62.017 61.300 -0.009 0.000 1.368 283 I CB -0.092 37.908 38.000 0.001 0.000 1.058 283 I HN -0.066 nan 8.210 nan 0.000 0.410 284 I N 0.652 121.208 120.570 -0.024 0.000 2.361 284 I HA -0.201 3.968 4.170 -0.000 0.000 0.251 284 I C 2.288 178.382 176.117 -0.039 0.000 1.133 284 I CA 1.409 62.693 61.300 -0.027 0.000 1.413 284 I CB -0.727 37.225 38.000 -0.079 0.000 1.073 284 I HN 0.262 nan 8.210 nan 0.000 0.424 285 G N 0.431 109.198 108.800 -0.054 0.000 2.990 285 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.206 285 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.206 285 G C 0.461 175.318 174.900 -0.071 0.000 1.169 285 G CA -0.186 44.872 45.100 -0.071 0.000 0.819 285 G HN 0.236 nan 8.290 nan 0.000 0.517 286 E N 1.604 121.767 120.200 -0.062 0.000 2.493 286 E HA 0.158 4.507 4.350 -0.000 0.000 0.255 286 E C -2.063 174.486 176.600 -0.085 0.000 0.999 286 E CA -1.642 54.717 56.400 -0.069 0.000 0.934 286 E CB 0.362 30.008 29.700 -0.091 0.000 0.940 286 E HN 0.051 nan 8.360 nan 0.000 0.473 287 P HA 0.005 nan 4.420 nan 0.000 0.262 287 P C -0.728 176.535 177.300 -0.062 0.000 1.182 287 P CA 0.516 63.579 63.100 -0.062 0.000 0.761 287 P CB 0.152 31.841 31.700 -0.017 0.000 0.795 288 I N -0.782 119.745 120.570 -0.071 0.000 2.693 288 I HA 0.448 4.618 4.170 -0.000 0.000 0.303 288 I C 0.390 176.534 176.117 0.044 0.000 1.025 288 I CA -0.802 60.483 61.300 -0.025 0.000 1.086 288 I CB 2.091 40.092 38.000 0.002 0.000 1.268 288 I HN 0.046 nan 8.210 nan 0.000 0.440 289 D N 3.524 123.954 120.400 0.049 0.000 2.194 289 D HA 0.079 4.719 4.640 -0.000 0.000 0.204 289 D C 0.303 176.704 176.300 0.168 0.000 0.964 289 D CA 1.701 55.758 54.000 0.095 0.000 0.846 289 D CB 0.154 40.994 40.800 0.067 0.000 0.962 289 D HN 0.641 nan 8.370 nan 0.000 0.490 290 M N -1.092 118.627 119.600 0.198 0.000 3.196 290 M HA 0.380 4.860 4.480 -0.000 0.000 0.279 290 M C -1.610 174.855 176.300 0.276 0.000 1.173 290 M CA -1.304 54.164 55.300 0.280 0.000 0.820 290 M CB 1.602 34.447 32.600 0.409 0.000 1.621 290 M HN -0.130 nan 8.290 nan 0.000 0.521 291 I N -1.549 119.206 120.570 0.308 0.000 2.865 291 I HA 1.039 5.209 4.170 -0.000 0.000 0.302 291 I C -0.415 175.875 176.117 0.288 0.000 1.140 291 I CA -0.969 60.489 61.300 0.263 0.000 1.021 291 I CB 2.420 40.563 38.000 0.238 0.000 1.233 291 I HN 0.959 nan 8.210 nan 0.000 0.427 292 G N 4.564 113.501 108.800 0.229 0.000 2.389 292 G HA2 0.672 4.632 3.960 -0.000 0.000 0.328 292 G HA3 0.672 4.632 3.960 -0.000 0.000 0.328 292 G C -0.919 174.080 174.900 0.165 0.000 1.133 292 G CA -0.533 44.683 45.100 0.193 0.000 0.891 292 G HN 0.423 nan 8.290 nan 0.000 0.485 293 I N 1.764 122.424 120.570 0.150 0.000 2.436 293 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 293 I C -1.055 175.146 176.117 0.139 0.000 1.010 293 I CA -1.324 60.069 61.300 0.156 0.000 1.098 293 I CB 1.770 39.861 38.000 0.152 0.000 1.266 293 I HN 0.290 nan 8.210 nan 0.000 0.434 294 N N 6.506 125.298 118.700 0.154 0.000 2.444 294 N HA 0.332 5.072 4.740 -0.000 0.000 0.262 294 N C -1.180 174.419 175.510 0.148 0.000 0.974 294 N CA -0.254 52.868 53.050 0.120 0.000 0.933 294 N CB 1.339 39.925 38.487 0.165 0.000 1.137 294 N HN 0.434 nan 8.380 nan 0.000 0.498 295 Y N 2.016 122.249 120.300 -0.112 0.000 2.442 295 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 295 Y C -0.727 175.026 175.900 -0.244 0.000 0.976 295 Y CA -0.516 57.553 58.100 -0.053 0.000 1.040 295 Y CB 0.978 39.468 38.460 0.050 0.000 1.228 295 Y HN 0.543 nan 8.280 nan 0.000 0.451 296 Y N 1.529 121.422 120.300 -0.678 0.000 2.731 296 Y HA 0.359 4.909 4.550 -0.000 0.000 0.269 296 Y C 0.820 176.533 175.900 -0.311 0.000 1.156 296 Y CA 0.381 58.336 58.100 -0.243 0.000 1.191 296 Y CB 0.916 39.350 38.460 -0.043 0.000 1.382 296 Y HN 0.511 nan 8.280 nan 0.000 0.477 297 S N -0.401 114.999 115.700 -0.500 0.000 2.720 297 S HA 0.729 5.198 4.470 -0.000 0.000 0.287 297 S C -1.559 172.967 174.600 -0.123 0.000 1.168 297 S CA -0.614 57.490 58.200 -0.159 0.000 0.832 297 S CB 1.543 64.705 63.200 -0.064 0.000 1.166 297 S HN 0.112 nan 8.310 nan 0.000 0.493 298 M N 2.069 121.739 119.600 0.115 0.000 2.531 298 M HA 0.566 5.046 4.480 -0.000 0.000 0.286 298 M C -1.492 174.864 176.300 0.094 0.000 1.232 298 M CA -0.365 55.060 55.300 0.207 0.000 0.877 298 M CB 2.057 34.882 32.600 0.374 0.000 1.726 298 M HN 0.871 nan 8.290 nan 0.000 0.463 299 S N 1.646 117.364 115.700 0.029 0.000 2.661 299 S HA 0.839 5.309 4.470 -0.000 0.000 0.285 299 S C -1.467 173.116 174.600 -0.028 0.000 1.138 299 S CA -0.766 57.429 58.200 -0.008 0.000 0.855 299 S CB 2.066 65.228 63.200 -0.064 0.000 1.136 299 S HN 0.493 nan 8.310 nan 0.000 0.484 300 V N 2.469 122.382 119.914 -0.001 0.000 2.378 300 V HA 0.558 4.678 4.120 -0.000 0.000 0.288 300 V C -0.871 175.225 176.094 0.004 0.000 1.016 300 V CA -0.576 61.736 62.300 0.019 0.000 0.840 300 V CB 0.892 32.777 31.823 0.103 0.000 0.994 300 V HN 0.889 nan 8.190 nan 0.000 0.431 301 N N 3.486 122.169 118.700 -0.028 0.000 2.402 301 N HA 0.831 5.571 4.740 -0.000 0.000 0.294 301 N C -0.598 174.912 175.510 0.000 0.000 1.203 301 N CA -0.959 52.064 53.050 -0.045 0.000 0.838 301 N CB 1.970 40.397 38.487 -0.100 0.000 1.306 301 N HN 0.791 nan 8.380 nan 0.000 0.510 302 R N -0.652 119.836 120.500 -0.019 0.000 2.740 302 R HA 0.500 4.840 4.340 -0.000 0.000 0.273 302 R C -1.349 174.972 176.300 0.035 0.000 0.998 302 R CA -0.810 55.306 56.100 0.027 0.000 0.900 302 R CB 0.728 31.026 30.300 -0.003 0.000 1.223 302 R HN 0.361 nan 8.270 nan 0.000 0.466 303 F N 2.678 122.605 119.950 -0.038 0.000 2.538 303 F HA 0.345 4.872 4.527 -0.000 0.000 0.371 303 F C -0.701 175.091 175.800 -0.014 0.000 1.087 303 F CA 0.134 58.116 58.000 -0.030 0.000 1.250 303 F CB 0.722 39.715 39.000 -0.011 0.000 1.110 303 F HN 0.711 nan 8.300 nan 0.000 0.570 304 N N 7.812 125.972 118.700 -0.901 0.000 2.616 304 N HA 0.254 4.994 4.740 -0.000 0.000 0.281 304 N C -2.365 172.726 175.510 -0.699 0.000 1.145 304 N CA -1.858 50.719 53.050 -0.788 0.000 0.919 304 N CB 2.049 40.333 38.487 -0.338 0.000 1.509 304 N HN 0.258 nan 8.380 nan 0.000 0.537 305 P HA -0.098 nan 4.420 nan 0.000 0.221 305 P C 0.197 177.449 177.300 -0.080 0.000 1.145 305 P CA 1.248 64.214 63.100 -0.222 0.000 0.795 305 P CB 0.597 32.242 31.700 -0.091 0.000 0.775 306 E N -0.522 119.609 120.200 -0.115 0.000 2.474 306 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 306 E C 1.120 177.704 176.600 -0.027 0.000 1.039 306 E CA -0.001 56.370 56.400 -0.047 0.000 0.881 306 E CB -0.068 29.601 29.700 -0.052 0.000 0.970 306 E HN 0.175 nan 8.360 nan 0.000 0.486 307 A N 1.478 124.265 122.820 -0.055 0.000 3.074 307 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 307 A C 0.957 178.562 177.584 0.036 0.000 1.695 307 A CA 0.551 52.572 52.037 -0.027 0.000 1.343 307 A CB -1.011 17.942 19.000 -0.078 0.000 1.078 307 A HN 0.168 nan 8.150 nan 0.000 0.644 308 G N -0.128 108.727 108.800 0.091 0.000 2.782 308 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 308 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 308 G C 0.340 175.401 174.900 0.269 0.000 1.372 308 G CA 0.081 45.294 45.100 0.188 0.000 0.862 308 G HN 1.544 nan 8.290 nan 0.000 0.547 309 F N -1.098 118.944 119.950 0.153 0.000 2.333 309 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 309 F C 2.032 178.107 175.800 0.458 0.000 1.083 309 F CA 1.673 59.821 58.000 0.247 0.000 1.395 309 F CB -0.325 38.794 39.000 0.199 0.000 1.056 309 F HN 0.263 nan 8.300 nan 0.000 0.529 310 L N 0.132 121.249 121.223 -0.177 0.000 2.640 310 L HA 0.172 4.511 4.340 -0.000 0.000 0.230 310 L C 0.556 177.402 176.870 -0.040 0.000 1.123 310 L CA 0.038 54.718 54.840 -0.266 0.000 0.900 310 L CB -0.684 41.000 42.059 -0.626 0.000 1.146 310 L HN 0.131 nan 8.230 nan 0.000 0.484 311 Q N 0.652 120.535 119.800 0.139 0.000 2.439 311 Q HA -0.215 4.125 4.340 -0.000 0.000 0.325 311 Q C 0.097 176.116 176.000 0.032 0.000 1.372 311 Q CA 0.531 56.416 55.803 0.136 0.000 0.909 311 Q CB -1.330 27.658 28.738 0.417 0.000 1.167 311 Q HN 0.289 nan 8.270 nan 0.000 0.418 312 S N 0.089 115.754 115.700 -0.058 0.000 2.756 312 S HA 0.353 4.823 4.470 -0.000 0.000 0.303 312 S C -0.940 173.607 174.600 -0.089 0.000 1.135 312 S CA -0.718 57.432 58.200 -0.084 0.000 1.066 312 S CB 1.421 64.531 63.200 -0.150 0.000 1.008 312 S HN 0.354 nan 8.310 nan 0.000 0.482 313 E N 3.403 123.548 120.200 -0.091 0.000 2.197 313 E HA 0.256 4.606 4.350 -0.000 0.000 0.281 313 E C -0.542 176.007 176.600 -0.084 0.000 0.995 313 E CA -0.452 55.895 56.400 -0.089 0.000 0.808 313 E CB 0.928 30.560 29.700 -0.112 0.000 1.093 313 E HN 0.716 nan 8.360 nan 0.000 0.394 314 E N 5.185 125.344 120.200 -0.069 0.000 2.200 314 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 314 E C -0.435 176.130 176.600 -0.057 0.000 1.015 314 E CA -0.744 55.621 56.400 -0.059 0.000 0.819 314 E CB 0.681 30.353 29.700 -0.047 0.000 1.081 314 E HN 0.419 nan 8.360 nan 0.000 0.397 315 I N 3.998 124.535 120.570 -0.055 0.000 2.396 315 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 315 I C 0.445 176.556 176.117 -0.009 0.000 0.999 315 I CA -0.309 60.949 61.300 -0.071 0.000 1.310 315 I CB 0.786 38.720 38.000 -0.110 0.000 1.404 315 I HN 0.636 nan 8.210 nan 0.000 0.496 316 N N 6.225 124.920 118.700 -0.008 0.000 2.415 316 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 316 N C 0.766 176.301 175.510 0.041 0.000 1.127 316 N CA -0.502 52.563 53.050 0.025 0.000 0.945 316 N CB 0.577 39.077 38.487 0.022 0.000 1.196 316 N HN 0.417 nan 8.380 nan 0.000 0.499 317 M N 2.308 121.947 119.600 0.065 0.000 2.659 317 M HA 0.095 4.575 4.480 -0.000 0.000 0.243 317 M C 1.474 177.818 176.300 0.072 0.000 1.111 317 M CA 0.387 55.738 55.300 0.085 0.000 1.070 317 M CB -0.951 31.708 32.600 0.098 0.000 1.525 317 M HN 0.821 nan 8.290 nan 0.000 0.517 318 G N 0.859 109.696 108.800 0.062 0.000 2.179 318 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 318 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 318 G C 0.267 175.204 174.900 0.061 0.000 0.977 318 G CA -0.187 44.947 45.100 0.056 0.000 0.641 318 G HN 0.431 nan 8.290 nan 0.000 0.533 319 L N 1.061 122.327 121.223 0.072 0.000 2.483 319 L HA 0.263 4.602 4.340 -0.000 0.000 0.276 319 L C -1.303 175.618 176.870 0.084 0.000 1.213 319 L CA -1.363 53.525 54.840 0.080 0.000 0.843 319 L CB -0.015 42.103 42.059 0.098 0.000 1.107 319 L HN -0.030 nan 8.230 nan 0.000 0.487 320 P HA 0.092 nan 4.420 nan 0.000 0.269 320 P C -0.795 176.569 177.300 0.106 0.000 1.209 320 P CA -0.179 62.968 63.100 0.080 0.000 0.776 320 P CB 0.852 32.596 31.700 0.074 0.000 0.876 321 V N -0.948 119.020 119.914 0.090 0.000 3.046 321 V HA 0.751 4.871 4.120 -0.000 0.000 0.316 321 V C 0.261 176.389 176.094 0.057 0.000 1.104 321 V CA -0.786 61.578 62.300 0.105 0.000 1.006 321 V CB 1.317 33.198 31.823 0.096 0.000 1.058 321 V HN 0.652 nan 8.190 nan 0.000 0.440 322 T N -1.365 113.211 114.554 0.037 0.000 2.732 322 T HA 0.225 4.575 4.350 -0.000 0.000 0.287 322 T C 0.544 175.148 174.700 -0.161 0.000 0.993 322 T CA 0.247 62.295 62.100 -0.085 0.000 0.966 322 T CB 0.343 69.100 68.868 -0.186 0.000 1.047 322 T HN 0.721 nan 8.240 nan 0.000 0.527 323 D N -0.480 119.779 120.400 -0.235 0.000 2.350 323 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 323 D C 1.391 177.526 176.300 -0.276 0.000 0.968 323 D CA 0.442 54.310 54.000 -0.220 0.000 0.894 323 D CB -0.172 40.506 40.800 -0.203 0.000 0.909 323 D HN 0.573 nan 8.370 nan 0.000 0.520 324 I N -0.965 119.347 120.570 -0.431 0.000 3.883 324 I HA 0.118 4.288 4.170 -0.000 0.000 0.326 324 I C 0.997 176.886 176.117 -0.380 0.000 1.283 324 I CA 0.407 61.410 61.300 -0.494 0.000 1.161 324 I CB 0.258 37.747 38.000 -0.852 0.000 1.012 324 I HN 0.085 nan 8.210 nan 0.000 0.421 325 G N 0.231 108.892 108.800 -0.233 0.000 2.141 325 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 325 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 325 G C -0.371 174.662 174.900 0.221 0.000 0.984 325 G CA -0.327 44.773 45.100 -0.000 0.000 0.660 325 G HN 0.234 nan 8.290 nan 0.000 0.525 326 W N 1.379 122.704 121.300 0.042 0.000 2.351 326 W HA 0.548 5.207 4.660 -0.000 0.000 0.311 326 W C -1.810 174.770 176.519 0.102 0.000 1.168 326 W CA -3.315 54.074 57.345 0.073 0.000 1.200 326 W CB 0.483 29.999 29.460 0.093 0.000 1.221 326 W HN 0.033 nan 8.180 nan 0.000 0.519 327 P HA 0.105 nan 4.420 nan 0.000 0.275 327 P C -0.485 177.002 177.300 0.311 0.000 1.227 327 P CA -0.080 63.170 63.100 0.250 0.000 0.781 327 P CB 1.873 33.683 31.700 0.183 0.000 0.906 328 V N 1.082 121.178 119.914 0.302 0.000 2.407 328 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 328 V C -0.328 175.913 176.094 0.244 0.000 1.037 328 V CA -0.287 62.234 62.300 0.369 0.000 0.900 328 V CB 0.628 32.720 31.823 0.448 0.000 0.983 328 V HN 0.693 nan 8.190 nan 0.000 0.459 329 E N 3.726 124.079 120.200 0.256 0.000 2.646 329 E HA 0.242 4.592 4.350 -0.000 0.000 0.336 329 E C 0.713 177.409 176.600 0.160 0.000 1.027 329 E CA 0.408 56.905 56.400 0.162 0.000 0.765 329 E CB 1.389 31.197 29.700 0.180 0.000 1.545 329 E HN 1.010 nan 8.360 nan 0.000 0.382 330 S N 3.845 119.473 115.700 -0.119 0.000 2.419 330 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 330 S C 1.857 176.344 174.600 -0.190 0.000 1.016 330 S CA 0.976 58.921 58.200 -0.426 0.000 0.974 330 S CB -0.320 62.304 63.200 -0.960 0.000 0.786 330 S HN 0.678 nan 8.310 nan 0.000 0.492 331 R N 1.511 121.963 120.500 -0.080 0.000 2.139 331 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 331 R C 2.293 178.577 176.300 -0.027 0.000 1.145 331 R CA 1.570 57.653 56.100 -0.028 0.000 0.976 331 R CB -1.642 28.672 30.300 0.023 0.000 0.866 331 R HN 0.440 nan 8.270 nan 0.000 0.449 332 G N 1.923 110.745 108.800 0.037 0.000 2.469 332 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 332 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 332 G C 1.355 175.940 174.900 -0.525 0.000 1.136 332 G CA 0.796 45.893 45.100 -0.006 0.000 0.759 332 G HN 0.291 nan 8.290 nan 0.000 0.562 333 L N -0.585 120.156 121.223 -0.804 0.000 2.027 333 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 333 L C 2.486 179.123 176.870 -0.389 0.000 1.074 333 L CA 1.740 56.050 54.840 -0.883 0.000 0.745 333 L CB -0.888 40.789 42.059 -0.637 0.000 0.898 333 L HN 0.329 nan 8.230 nan 0.000 0.433 334 Y N 0.543 120.642 120.300 -0.335 0.000 2.128 334 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 334 Y C 2.424 178.193 175.900 -0.218 0.000 1.154 334 Y CA 2.157 60.146 58.100 -0.185 0.000 1.149 334 Y CB -0.146 38.244 38.460 -0.115 0.000 0.976 334 Y HN 0.309 nan 8.280 nan 0.000 0.505 335 E N -0.043 119.919 120.200 -0.396 0.000 2.031 335 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 335 E C 2.444 178.427 176.600 -1.029 0.000 0.994 335 E CA 2.010 57.967 56.400 -0.739 0.000 0.800 335 E CB -1.005 28.095 29.700 -1.000 0.000 0.752 335 E HN 0.532 nan 8.360 nan 0.000 0.447 336 V N 0.115 119.363 119.914 -1.110 0.000 2.343 336 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 336 V C 2.639 178.573 176.094 -0.268 0.000 1.051 336 V CA 1.343 63.248 62.300 -0.658 0.000 1.036 336 V CB -1.070 30.592 31.823 -0.268 0.000 0.654 336 V HN 0.076 nan 8.190 nan 0.000 0.451 337 L N -0.307 120.736 121.223 -0.299 0.000 2.042 337 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 337 L C 2.739 179.422 176.870 -0.311 0.000 1.076 337 L CA 2.331 57.024 54.840 -0.244 0.000 0.749 337 L CB -0.803 41.100 42.059 -0.258 0.000 0.893 337 L HN 0.364 nan 8.230 nan 0.000 0.432 338 H N -2.355 116.498 119.070 -0.361 0.000 2.395 338 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 338 H C 1.928 177.140 175.328 -0.192 0.000 1.070 338 H CA 1.688 57.541 56.048 -0.325 0.000 1.356 338 H CB 0.029 29.515 29.762 -0.459 0.000 1.401 338 H HN 0.273 nan 8.280 nan 0.000 0.524 339 Y N 0.827 121.009 120.300 -0.197 0.000 2.224 339 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 339 Y C 1.716 177.554 175.900 -0.104 0.000 1.146 339 Y CA 1.191 59.227 58.100 -0.106 0.000 1.182 339 Y CB -0.295 38.118 38.460 -0.077 0.000 0.983 339 Y HN 0.109 nan 8.280 nan 0.000 0.524 340 L N 0.549 121.762 121.223 -0.017 0.000 2.549 340 L HA -0.173 4.167 4.340 -0.000 0.000 0.229 340 L C 1.863 178.620 176.870 -0.189 0.000 1.158 340 L CA 0.440 55.252 54.840 -0.046 0.000 0.842 340 L CB -0.469 41.657 42.059 0.113 0.000 0.952 340 L HN 0.263 nan 8.230 nan 0.000 0.452 341 Q N 0.891 120.553 119.800 -0.231 0.000 2.500 341 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 341 Q C 1.939 177.765 176.000 -0.290 0.000 0.974 341 Q CA 0.817 56.484 55.803 -0.226 0.000 0.918 341 Q CB -0.220 28.399 28.738 -0.199 0.000 0.980 341 Q HN 0.655 nan 8.270 nan 0.000 0.505 342 K N -1.069 119.050 120.400 -0.470 0.000 2.362 342 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 342 K C 0.586 176.823 176.600 -0.606 0.000 1.046 342 K CA 1.028 56.969 56.287 -0.576 0.000 0.952 342 K CB -0.140 31.873 32.500 -0.812 0.000 0.753 342 K HN 0.132 nan 8.250 nan 0.000 0.466 343 Y N 1.217 121.363 120.300 -0.257 0.000 2.457 343 Y HA 0.292 4.842 4.550 -0.000 0.000 0.263 343 Y C 1.080 176.796 175.900 -0.307 0.000 1.164 343 Y CA 0.109 57.996 58.100 -0.354 0.000 1.274 343 Y CB 0.590 38.630 38.460 -0.701 0.000 1.097 343 Y HN 0.375 nan 8.280 nan 0.000 0.523 344 G N 0.773 109.502 108.800 -0.119 0.000 2.603 344 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 344 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 344 G C -0.802 174.051 174.900 -0.077 0.000 1.286 344 G CA -0.894 44.163 45.100 -0.072 0.000 0.871 344 G HN 0.154 nan 8.290 nan 0.000 0.568 345 N N 0.885 119.559 118.700 -0.044 0.000 3.245 345 N HA 0.276 5.016 4.740 -0.000 0.000 0.296 345 N C 1.139 176.699 175.510 0.084 0.000 1.254 345 N CA -0.054 52.963 53.050 -0.056 0.000 1.190 345 N CB -0.863 37.544 38.487 -0.134 0.000 1.460 345 N HN 0.786 nan 8.380 nan 0.000 0.538 346 I N -2.135 118.462 120.570 0.045 0.000 3.004 346 I HA 0.312 4.481 4.170 -0.000 0.000 0.287 346 I C -0.114 176.086 176.117 0.138 0.000 1.144 346 I CA -0.635 60.728 61.300 0.105 0.000 1.353 346 I CB 0.551 38.585 38.000 0.057 0.000 1.417 346 I HN -0.029 nan 8.210 nan 0.000 0.602 347 D N 4.161 124.653 120.400 0.153 0.000 2.348 347 D HA 0.512 5.152 4.640 -0.000 0.000 0.253 347 D C -0.311 176.065 176.300 0.127 0.000 1.161 347 D CA 0.389 54.459 54.000 0.117 0.000 0.876 347 D CB 1.050 41.931 40.800 0.136 0.000 1.160 347 D HN 0.380 nan 8.370 nan 0.000 0.459 348 I N 2.457 123.037 120.570 0.017 0.000 2.545 348 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 348 I C -0.982 175.087 176.117 -0.080 0.000 1.040 348 I CA -0.963 60.376 61.300 0.064 0.000 1.068 348 I CB 1.436 39.469 38.000 0.055 0.000 1.251 348 I HN 0.177 nan 8.210 nan 0.000 0.424 349 Y N 5.367 125.707 120.300 0.067 0.000 2.364 349 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 349 Y C 0.078 175.973 175.900 -0.008 0.000 0.975 349 Y CA -0.978 57.117 58.100 -0.008 0.000 1.089 349 Y CB 1.766 40.188 38.460 -0.064 0.000 1.192 349 Y HN 0.266 nan 8.280 nan 0.000 0.454 350 I N 3.833 124.482 120.570 0.132 0.000 2.293 350 I HA 0.016 4.186 4.170 -0.000 0.000 0.299 350 I C 1.319 177.424 176.117 -0.021 0.000 1.153 350 I CA 0.031 61.394 61.300 0.106 0.000 1.302 350 I CB -0.408 37.725 38.000 0.222 0.000 1.460 350 I HN 0.774 nan 8.210 nan 0.000 0.552 351 T N 1.800 116.340 114.554 -0.024 0.000 3.072 351 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 351 T C 0.614 175.292 174.700 -0.037 0.000 1.127 351 T CA 0.567 62.601 62.100 -0.111 0.000 1.107 351 T CB 0.197 69.001 68.868 -0.107 0.000 0.910 351 T HN 0.560 nan 8.240 nan 0.000 0.513 352 E N 0.643 120.829 120.200 -0.023 0.000 2.347 352 E HA 0.437 4.787 4.350 -0.000 0.000 0.285 352 E C -1.475 175.027 176.600 -0.164 0.000 0.925 352 E CA -0.706 55.709 56.400 0.024 0.000 0.779 352 E CB 1.701 31.470 29.700 0.114 0.000 1.233 352 E HN 0.247 nan 8.360 nan 0.000 0.414 353 N N 2.077 120.689 118.700 -0.147 0.000 2.718 353 N HA 0.443 5.183 4.740 -0.000 0.000 0.260 353 N C -1.406 174.199 175.510 0.157 0.000 1.089 353 N CA -0.175 52.786 53.050 -0.148 0.000 1.021 353 N CB 1.821 40.366 38.487 0.097 0.000 1.618 353 N HN 0.643 nan 8.380 nan 0.000 0.554 354 G N 0.995 109.959 108.800 0.272 0.000 2.488 354 G HA2 0.768 4.728 3.960 -0.000 0.000 0.301 354 G HA3 0.768 4.728 3.960 -0.000 0.000 0.301 354 G C -2.067 172.832 174.900 -0.001 0.000 1.339 354 G CA -0.154 45.147 45.100 0.334 0.000 0.803 354 G HN 0.658 nan 8.290 nan 0.000 0.482 355 A N -1.423 121.265 122.820 -0.220 0.000 2.475 355 A HA 0.615 4.935 4.320 -0.000 0.000 0.301 355 A C -0.486 176.595 177.584 -0.838 0.000 1.059 355 A CA -0.207 51.471 52.037 -0.599 0.000 0.710 355 A CB 1.365 19.849 19.000 -0.861 0.000 1.288 355 A HN 2.002 nan 8.150 nan 0.000 0.408 356 C N 4.338 122.884 119.300 -1.258 0.000 2.442 356 C HA 0.648 5.107 4.460 -0.000 0.000 0.362 356 C C -0.642 173.989 174.990 -0.598 0.000 1.242 356 C CA -0.267 57.970 59.018 -1.303 0.000 1.741 356 C CB -2.041 24.910 27.740 -1.316 0.000 2.378 356 C HN 0.486 nan 8.230 nan 0.000 0.549 357 I N 7.695 128.027 120.570 -0.397 0.000 2.468 357 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 357 I C 0.205 176.240 176.117 -0.138 0.000 1.038 357 I CA -0.087 61.085 61.300 -0.213 0.000 1.083 357 I CB 1.345 39.257 38.000 -0.148 0.000 1.223 357 I HN 0.625 nan 8.210 nan 0.000 0.443 358 N N 3.261 121.897 118.700 -0.107 0.000 2.421 358 N HA -0.000 4.740 4.740 -0.000 0.000 0.201 358 N C -0.194 175.318 175.510 0.003 0.000 1.198 358 N CA 0.054 53.080 53.050 -0.041 0.000 0.838 358 N CB 0.067 38.528 38.487 -0.043 0.000 1.011 358 N HN 0.474 nan 8.380 nan 0.000 0.463 359 D N 1.435 121.829 120.400 -0.010 0.000 2.506 359 D HA 0.003 4.643 4.640 -0.000 0.000 0.234 359 D C 0.837 177.141 176.300 0.006 0.000 1.143 359 D CA 0.825 54.820 54.000 -0.008 0.000 0.871 359 D CB 1.167 41.956 40.800 -0.019 0.000 1.190 359 D HN 0.090 nan 8.370 nan 0.000 0.459 360 E N 0.173 120.351 120.200 -0.036 0.000 2.390 360 E HA 0.358 4.708 4.350 -0.000 0.000 0.249 360 E C -0.376 176.076 176.600 -0.246 0.000 0.981 360 E CA -0.973 55.352 56.400 -0.126 0.000 0.860 360 E CB 1.198 30.875 29.700 -0.039 0.000 1.278 360 E HN 0.047 nan 8.360 nan 0.000 0.416 361 V N 1.465 121.131 119.914 -0.412 0.000 2.470 361 V HA 0.140 4.260 4.120 -0.000 0.000 0.276 361 V C -0.037 175.967 176.094 -0.149 0.000 1.040 361 V CA -0.094 62.025 62.300 -0.302 0.000 1.008 361 V CB 0.594 32.218 31.823 -0.331 0.000 0.990 361 V HN 0.250 nan 8.190 nan 0.000 0.477 362 V N 4.759 124.611 119.914 -0.102 0.000 2.569 362 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 362 V C 0.410 176.473 176.094 -0.051 0.000 1.044 362 V CA -0.670 61.593 62.300 -0.063 0.000 0.874 362 V CB 1.425 33.220 31.823 -0.047 0.000 1.002 362 V HN 0.980 nan 8.190 nan 0.000 0.424 363 N N 3.741 122.416 118.700 -0.042 0.000 2.747 363 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 363 N C 1.009 176.496 175.510 -0.038 0.000 1.107 363 N CA 1.801 54.830 53.050 -0.034 0.000 0.707 363 N CB -1.074 37.396 38.487 -0.028 0.000 1.054 363 N HN 1.951 nan 8.380 nan 0.000 0.555 364 G N -1.099 107.673 108.800 -0.048 0.000 2.189 364 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 364 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 364 G C -0.027 174.846 174.900 -0.046 0.000 0.975 364 G CA 1.333 46.405 45.100 -0.048 0.000 0.644 364 G HN 1.064 nan 8.290 nan 0.000 0.537 365 K N -1.587 118.783 120.400 -0.049 0.000 2.466 365 K HA 0.796 5.116 4.320 -0.000 0.000 0.260 365 K C -1.060 175.508 176.600 -0.053 0.000 1.011 365 K CA -1.080 55.191 56.287 -0.028 0.000 0.871 365 K CB 2.319 34.819 32.500 -0.001 0.000 1.404 365 K HN 0.292 nan 8.250 nan 0.000 0.450 366 V N 1.965 121.864 119.914 -0.025 0.000 2.304 366 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 366 V C -0.582 175.518 176.094 0.009 0.000 1.018 366 V CA -0.545 61.730 62.300 -0.042 0.000 0.814 366 V CB 0.799 32.589 31.823 -0.055 0.000 1.021 366 V HN 0.777 nan 8.190 nan 0.000 0.440 367 Q N 3.685 123.483 119.800 -0.003 0.000 3.254 367 Q HA 0.098 4.438 4.340 -0.000 0.000 0.315 367 Q C 0.502 176.504 176.000 0.004 0.000 1.405 367 Q CA -0.190 55.619 55.803 0.010 0.000 0.966 367 Q CB -0.235 28.502 28.738 -0.001 0.000 1.706 367 Q HN 0.845 nan 8.270 nan 0.000 0.525 368 D N -0.433 119.975 120.400 0.013 0.000 2.801 368 D HA -0.048 4.591 4.640 -0.000 0.000 0.232 368 D C -0.291 175.997 176.300 -0.020 0.000 1.128 368 D CA -0.128 53.870 54.000 -0.003 0.000 1.003 368 D CB 0.370 41.172 40.800 0.004 0.000 1.110 368 D HN 0.226 nan 8.370 nan 0.000 0.477 369 D N 1.025 121.409 120.400 -0.026 0.000 2.182 369 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 369 D C 1.713 177.975 176.300 -0.064 0.000 0.986 369 D CA 0.824 54.793 54.000 -0.052 0.000 0.847 369 D CB 0.105 40.884 40.800 -0.034 0.000 0.942 369 D HN 0.408 nan 8.370 nan 0.000 0.467 370 R N 0.258 120.737 120.500 -0.035 0.000 2.148 370 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 370 R C 2.315 178.619 176.300 0.007 0.000 1.103 370 R CA 0.678 56.772 56.100 -0.010 0.000 0.983 370 R CB -0.042 30.254 30.300 -0.006 0.000 0.874 370 R HN 0.077 nan 8.270 nan 0.000 0.451 371 R N 0.844 121.328 120.500 -0.027 0.000 2.093 371 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 371 R C 1.893 178.166 176.300 -0.045 0.000 1.101 371 R CA 0.984 57.080 56.100 -0.007 0.000 0.979 371 R CB -0.062 30.224 30.300 -0.022 0.000 0.877 371 R HN 0.138 nan 8.270 nan 0.000 0.441 372 I N 0.316 120.767 120.570 -0.198 0.000 2.226 372 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 372 I C 2.452 178.262 176.117 -0.512 0.000 1.100 372 I CA 1.387 62.329 61.300 -0.597 0.000 1.374 372 I CB -0.345 37.253 38.000 -0.670 0.000 1.057 372 I HN 0.284 nan 8.210 nan 0.000 0.413 373 S N 0.197 115.764 115.700 -0.221 0.000 2.348 373 S HA -0.278 4.192 4.470 -0.000 0.000 0.221 373 S C 2.186 176.801 174.600 0.026 0.000 1.033 373 S CA 1.486 59.628 58.200 -0.097 0.000 1.010 373 S CB -0.482 62.705 63.200 -0.022 0.000 0.891 373 S HN 0.478 nan 8.310 nan 0.000 0.442 374 Y N 1.766 122.070 120.300 0.008 0.000 2.097 374 Y HA -0.167 4.382 4.550 -0.000 0.000 0.282 374 Y C 2.303 178.363 175.900 0.267 0.000 1.152 374 Y CA 2.343 60.541 58.100 0.164 0.000 1.136 374 Y CB -0.502 38.037 38.460 0.132 0.000 0.975 374 Y HN 0.286 nan 8.280 nan 0.000 0.498 375 M N -0.112 119.713 119.600 0.375 0.000 2.108 375 M HA -0.304 4.176 4.480 -0.000 0.000 0.261 375 M C 2.426 178.896 176.300 0.285 0.000 1.066 375 M CA 2.170 57.698 55.300 0.381 0.000 1.107 375 M CB -0.610 32.220 32.600 0.383 0.000 1.356 375 M HN 0.421 nan 8.290 nan 0.000 0.406 376 Q N 0.701 120.563 119.800 0.104 0.000 2.061 376 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 376 Q C 1.938 177.967 176.000 0.047 0.000 0.984 376 Q CA 1.846 57.736 55.803 0.146 0.000 0.846 376 Q CB -0.028 28.699 28.738 -0.018 0.000 0.902 376 Q HN 0.590 nan 8.270 nan 0.000 0.421 377 Q N -1.199 118.593 119.800 -0.013 0.000 2.119 377 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 377 Q C 1.758 177.624 176.000 -0.223 0.000 0.972 377 Q CA 1.517 57.236 55.803 -0.140 0.000 0.847 377 Q CB 0.002 28.623 28.738 -0.194 0.000 0.903 377 Q HN 0.575 nan 8.270 nan 0.000 0.433 378 H N -0.141 118.879 119.070 -0.083 0.000 2.436 378 H HA 0.023 4.579 4.556 -0.000 0.000 0.294 378 H C 1.785 177.132 175.328 0.032 0.000 1.048 378 H CA 0.831 56.871 56.048 -0.013 0.000 1.353 378 H CB 0.137 29.934 29.762 0.058 0.000 1.414 378 H HN 0.098 nan 8.280 nan 0.000 0.536 379 L N -0.410 120.886 121.223 0.122 0.000 2.201 379 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 379 L C 2.025 178.953 176.870 0.097 0.000 1.105 379 L CA 0.396 55.307 54.840 0.118 0.000 0.775 379 L CB -0.181 41.976 42.059 0.164 0.000 0.913 379 L HN 0.183 nan 8.230 nan 0.000 0.440 380 V N -0.528 119.297 119.914 -0.149 0.000 2.295 380 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 380 V C 2.560 178.550 176.094 -0.174 0.000 1.049 380 V CA 1.476 63.504 62.300 -0.454 0.000 1.024 380 V CB -0.436 31.034 31.823 -0.588 0.000 0.648 380 V HN 0.479 nan 8.190 nan 0.000 0.447 381 Q N -0.372 119.367 119.800 -0.101 0.000 2.124 381 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 381 Q C 2.375 178.423 176.000 0.080 0.000 0.977 381 Q CA 1.512 57.302 55.803 -0.022 0.000 0.850 381 Q CB -0.779 27.929 28.738 -0.049 0.000 0.901 381 Q HN 0.565 nan 8.270 nan 0.000 0.429 382 V N 1.154 121.135 119.914 0.112 0.000 2.261 382 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 382 V C 2.479 178.613 176.094 0.066 0.000 1.047 382 V CA 2.083 64.479 62.300 0.159 0.000 1.015 382 V CB -0.874 31.114 31.823 0.275 0.000 0.642 382 V HN 0.491 nan 8.190 nan 0.000 0.446 383 H N 0.727 119.728 119.070 -0.116 0.000 2.352 383 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 383 H C 2.547 177.822 175.328 -0.088 0.000 1.097 383 H CA 2.369 58.197 56.048 -0.368 0.000 1.311 383 H CB -0.030 29.450 29.762 -0.471 0.000 1.377 383 H HN 0.290 nan 8.280 nan 0.000 0.504 384 R N 0.042 120.613 120.500 0.118 0.000 2.083 384 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 384 R C 2.601 179.024 176.300 0.205 0.000 1.137 384 R CA 2.411 58.624 56.100 0.189 0.000 0.951 384 R CB -0.274 30.083 30.300 0.095 0.000 0.851 384 R HN 0.555 nan 8.270 nan 0.000 0.434 385 T N -1.343 113.313 114.554 0.169 0.000 2.821 385 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 385 T C 1.998 176.663 174.700 -0.058 0.000 1.046 385 T CA 1.212 63.351 62.100 0.065 0.000 1.139 385 T CB -0.325 68.518 68.868 -0.042 0.000 0.871 385 T HN 0.203 nan 8.240 nan 0.000 0.454 386 I N 1.304 121.819 120.570 -0.091 0.000 2.226 386 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 386 I C 2.748 178.788 176.117 -0.129 0.000 1.100 386 I CA 1.814 63.036 61.300 -0.130 0.000 1.374 386 I CB -0.513 37.360 38.000 -0.211 0.000 1.057 386 I HN 0.322 nan 8.210 nan 0.000 0.413 387 H N 0.811 119.719 119.070 -0.269 0.000 2.489 387 H HA -0.155 4.401 4.556 -0.000 0.000 0.293 387 H C 1.390 176.678 175.328 -0.066 0.000 1.066 387 H CA 1.423 57.354 56.048 -0.194 0.000 1.305 387 H CB -0.210 29.430 29.762 -0.202 0.000 1.386 387 H HN 0.207 nan 8.280 nan 0.000 0.551 388 D N -0.851 119.455 120.400 -0.158 0.000 2.340 388 D HA 0.124 4.763 4.640 -0.000 0.000 0.220 388 D C 1.372 177.582 176.300 -0.151 0.000 1.039 388 D CA 0.880 54.799 54.000 -0.135 0.000 0.866 388 D CB 0.019 40.878 40.800 0.099 0.000 0.913 388 D HN 0.651 nan 8.370 nan 0.000 0.523 389 G N 0.512 109.211 108.800 -0.169 0.000 2.176 389 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 389 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 389 G C 0.355 175.070 174.900 -0.308 0.000 0.979 389 G CA -0.089 44.897 45.100 -0.189 0.000 0.641 389 G HN 0.321 nan 8.290 nan 0.000 0.530 390 L N 1.106 122.155 121.223 -0.291 0.000 2.397 390 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 390 L C 0.721 177.443 176.870 -0.247 0.000 1.148 390 L CA -0.873 53.758 54.840 -0.349 0.000 0.825 390 L CB 0.465 42.320 42.059 -0.339 0.000 1.117 390 L HN 0.077 nan 8.230 nan 0.000 0.456 391 H N 2.750 121.770 119.070 -0.084 0.000 2.966 391 H HA 0.143 4.699 4.556 -0.000 0.000 0.217 391 H C -0.413 174.864 175.328 -0.084 0.000 1.906 391 H CA -0.171 55.838 56.048 -0.064 0.000 1.351 391 H CB -0.400 29.334 29.762 -0.047 0.000 1.722 391 H HN 0.154 nan 8.280 nan 0.000 0.562 392 V N 3.172 123.110 119.914 0.040 0.000 2.389 392 V HA 0.032 4.152 4.120 -0.000 0.000 0.264 392 V C 1.277 177.385 176.094 0.024 0.000 1.049 392 V CA -0.434 61.877 62.300 0.019 0.000 0.932 392 V CB 1.228 33.103 31.823 0.087 0.000 1.011 392 V HN 0.391 nan 8.190 nan 0.000 0.475 393 K N 3.285 123.496 120.400 -0.314 0.000 2.361 393 K HA 0.308 4.627 4.320 -0.000 0.000 0.196 393 K C 0.782 176.907 176.600 -0.791 0.000 1.039 393 K CA 0.608 56.574 56.287 -0.535 0.000 1.001 393 K CB 0.851 32.752 32.500 -0.999 0.000 0.795 393 K HN 0.807 nan 8.250 nan 0.000 0.495 394 G N -0.188 108.137 108.800 -0.792 0.000 2.495 394 G HA2 0.386 4.346 3.960 -0.000 0.000 0.294 394 G HA3 0.386 4.346 3.960 -0.000 0.000 0.294 394 G C -2.258 172.425 174.900 -0.361 0.000 1.397 394 G CA -0.682 43.759 45.100 -1.099 0.000 0.790 394 G HN 0.016 nan 8.290 nan 0.000 0.486 395 Y N -0.222 119.842 120.300 -0.395 0.000 2.441 395 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 395 Y C -1.100 174.888 175.900 0.147 0.000 1.061 395 Y CA -1.034 57.090 58.100 0.040 0.000 1.032 395 Y CB 2.125 40.743 38.460 0.263 0.000 1.266 395 Y HN 0.550 nan 8.280 nan 0.000 0.441 396 M N 5.918 125.352 119.600 -0.276 0.000 2.134 396 M HA 0.622 5.102 4.480 -0.000 0.000 0.310 396 M C -0.480 175.616 176.300 -0.340 0.000 0.966 396 M CA -0.671 54.535 55.300 -0.157 0.000 0.922 396 M CB 1.869 34.386 32.600 -0.139 0.000 1.537 396 M HN 0.807 nan 8.290 nan 0.000 0.424 397 A N 3.801 126.529 122.820 -0.153 0.000 2.492 397 A HA 0.028 4.348 4.320 -0.000 0.000 0.254 397 A C -0.555 177.027 177.584 -0.002 0.000 1.091 397 A CA -0.224 51.737 52.037 -0.126 0.000 0.768 397 A CB 0.137 19.040 19.000 -0.162 0.000 1.028 397 A HN 0.968 nan 8.150 nan 0.000 0.498 398 W N 3.688 124.986 121.300 -0.003 0.000 2.605 398 W HA 0.338 4.998 4.660 -0.000 0.000 0.327 398 W C -0.427 176.180 176.519 0.147 0.000 1.332 398 W CA 0.717 58.120 57.345 0.095 0.000 1.403 398 W CB 0.032 29.622 29.460 0.217 0.000 1.452 398 W HN 0.884 nan 8.180 nan 0.000 0.503 399 S N 4.243 119.361 115.700 -0.970 0.000 3.027 399 S HA -0.264 4.206 4.470 -0.000 0.000 0.809 399 S C 0.345 174.757 174.600 -0.312 0.000 0.729 399 S CA 0.038 57.727 58.200 -0.852 0.000 1.515 399 S CB -0.960 61.565 63.200 -1.125 0.000 1.062 399 S HN 0.720 nan 8.310 nan 0.000 0.682 400 L N 5.120 126.219 121.223 -0.207 0.000 2.056 400 L HA 0.300 4.639 4.340 -0.000 0.000 0.207 400 L C 0.455 177.292 176.870 -0.054 0.000 1.078 400 L CA 2.060 56.875 54.840 -0.041 0.000 0.749 400 L CB -0.016 42.059 42.059 0.027 0.000 0.901 400 L HN 0.666 nan 8.230 nan 0.000 0.433 401 L N -0.788 120.373 121.223 -0.105 0.000 2.354 401 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 401 L C -0.682 176.159 176.870 -0.048 0.000 1.008 401 L CA -1.175 53.622 54.840 -0.071 0.000 0.819 401 L CB 1.327 43.360 42.059 -0.043 0.000 1.339 401 L HN -0.227 nan 8.230 nan 0.000 0.420 402 D N 1.731 122.122 120.400 -0.015 0.000 2.455 402 D HA 0.235 4.874 4.640 -0.000 0.000 0.241 402 D C -0.512 175.967 176.300 0.298 0.000 1.138 402 D CA 0.489 54.556 54.000 0.111 0.000 0.877 402 D CB 0.779 41.593 40.800 0.023 0.000 1.187 402 D HN 0.665 nan 8.370 nan 0.000 0.451 403 N N -0.422 118.477 118.700 0.332 0.000 3.316 403 N HA 0.287 5.027 4.740 -0.000 0.000 0.300 403 N C -1.281 174.253 175.510 0.041 0.000 1.567 403 N CA -0.918 52.312 53.050 0.300 0.000 0.821 403 N CB 0.244 38.777 38.487 0.078 0.000 1.748 403 N HN 0.197 nan 8.380 nan 0.000 0.603 404 F N 0.950 120.678 119.950 -0.371 0.000 2.487 404 F HA 0.291 4.818 4.527 -0.000 0.000 0.364 404 F C 0.608 175.973 175.800 -0.726 0.000 1.126 404 F CA -0.455 56.981 58.000 -0.939 0.000 1.135 404 F CB 0.408 38.866 39.000 -0.903 0.000 1.127 404 F HN 0.631 nan 8.300 nan 0.000 0.559 405 E N 7.739 127.364 120.200 -0.958 0.000 2.392 405 E HA 0.108 4.458 4.350 -0.000 0.000 0.307 405 E C -1.030 175.184 176.600 -0.642 0.000 1.505 405 E CA -0.498 55.495 56.400 -0.678 0.000 1.716 405 E CB -0.891 28.684 29.700 -0.208 0.000 1.450 405 E HN 0.513 nan 8.360 nan 0.000 0.484 406 W N 2.014 122.743 121.300 -0.952 0.000 3.090 406 W HA -0.279 4.381 4.660 -0.000 0.000 0.358 406 W C 1.418 177.896 176.519 -0.069 0.000 0.730 406 W CA 0.525 57.480 57.345 -0.651 0.000 0.464 406 W CB -1.301 27.858 29.460 -0.501 0.000 2.838 406 W HN 0.539 nan 8.180 nan 0.000 0.425 407 A N 0.669 123.741 122.820 0.419 0.000 3.870 407 A HA -0.402 3.918 4.320 -0.000 0.000 0.246 407 A C 1.768 179.516 177.584 0.273 0.000 0.669 407 A CA 1.743 54.065 52.037 0.475 0.000 1.221 407 A CB -1.200 18.182 19.000 0.637 0.000 1.199 407 A HN 0.663 nan 8.150 nan 0.000 0.685 408 E N -0.034 120.239 120.200 0.121 0.000 2.385 408 E HA 0.348 4.698 4.350 -0.000 0.000 0.194 408 E C 1.580 178.183 176.600 0.004 0.000 1.013 408 E CA 1.552 57.978 56.400 0.043 0.000 0.866 408 E CB -0.180 29.515 29.700 -0.007 0.000 0.832 408 E HN 1.897 nan 8.360 nan 0.000 0.500 409 G N 1.016 109.683 108.800 -0.222 0.000 2.539 409 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 409 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 409 G C 0.249 174.862 174.900 -0.478 0.000 1.233 409 G CA 0.212 45.139 45.100 -0.289 0.000 0.936 409 G HN 0.263 nan 8.290 nan 0.000 0.571 410 Y N 1.206 121.489 120.300 -0.028 0.000 2.466 410 Y HA 0.182 4.732 4.550 -0.000 0.000 0.272 410 Y C 2.452 178.365 175.900 0.023 0.000 1.169 410 Y CA 0.694 58.706 58.100 -0.147 0.000 1.285 410 Y CB -0.080 38.092 38.460 -0.481 0.000 1.078 410 Y HN 0.449 nan 8.280 nan 0.000 0.523 411 N N 0.204 118.986 118.700 0.135 0.000 2.289 411 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 411 N C 0.110 175.623 175.510 0.006 0.000 1.016 411 N CA 1.021 54.115 53.050 0.073 0.000 0.872 411 N CB 0.053 38.486 38.487 -0.090 0.000 0.973 411 N HN -0.014 nan 8.380 nan 0.000 0.433 412 M N 1.504 121.103 119.600 -0.001 0.000 2.047 412 M HA 0.269 4.748 4.480 -0.000 0.000 0.342 412 M C -0.709 175.649 176.300 0.096 0.000 1.058 412 M CA -0.159 55.134 55.300 -0.012 0.000 0.991 412 M CB 1.150 33.742 32.600 -0.013 0.000 1.474 412 M HN -0.070 nan 8.290 nan 0.000 0.419 413 R N 2.072 122.588 120.500 0.027 0.000 2.234 413 R HA 0.339 4.679 4.340 -0.000 0.000 0.324 413 R C -0.161 176.128 176.300 -0.019 0.000 1.054 413 R CA -0.008 56.143 56.100 0.085 0.000 0.912 413 R CB 0.749 31.093 30.300 0.072 0.000 1.030 413 R HN 0.500 nan 8.270 nan 0.000 0.455 414 F N 0.289 120.254 119.950 0.025 0.000 2.682 414 F HA 0.242 4.768 4.527 -0.000 0.000 0.308 414 F C 1.528 177.304 175.800 -0.040 0.000 1.093 414 F CA -0.330 57.691 58.000 0.036 0.000 1.244 414 F CB 0.857 39.987 39.000 0.216 0.000 1.052 414 F HN 0.629 nan 8.300 nan 0.000 0.573 415 G N 0.015 108.875 108.800 0.100 0.000 2.539 415 G HA2 0.278 4.238 3.960 -0.000 0.000 0.258 415 G HA3 0.278 4.238 3.960 -0.000 0.000 0.258 415 G C 0.706 175.621 174.900 0.025 0.000 1.202 415 G CA -0.420 44.686 45.100 0.010 0.000 0.851 415 G HN 0.117 nan 8.290 nan 0.000 0.556 416 M N 0.140 119.756 119.600 0.026 0.000 2.509 416 M HA 0.285 4.765 4.480 -0.000 0.000 0.250 416 M C 0.108 176.454 176.300 0.077 0.000 1.132 416 M CA 0.797 56.145 55.300 0.080 0.000 1.080 416 M CB 0.225 32.893 32.600 0.112 0.000 1.408 416 M HN 0.244 nan 8.290 nan 0.000 0.484 417 I N 0.093 120.676 120.570 0.020 0.000 2.418 417 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 417 I C -0.053 176.045 176.117 -0.031 0.000 1.008 417 I CA -0.773 60.498 61.300 -0.047 0.000 1.104 417 I CB 1.443 39.390 38.000 -0.088 0.000 1.264 417 I HN 0.062 nan 8.210 nan 0.000 0.438 418 H N 6.694 125.695 119.070 -0.115 0.000 2.683 418 H HA 0.373 4.929 4.556 -0.000 0.000 0.339 418 H C -1.426 173.781 175.328 -0.201 0.000 1.081 418 H CA -0.011 55.959 56.048 -0.130 0.000 1.432 418 H CB 1.450 31.150 29.762 -0.104 0.000 1.462 418 H HN 0.275 nan 8.280 nan 0.000 0.557 419 V N 6.056 125.477 119.914 -0.821 0.000 2.407 419 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 419 V C 0.009 175.399 176.094 -1.172 0.000 1.018 419 V CA -0.899 60.914 62.300 -0.811 0.000 0.842 419 V CB 1.556 32.909 31.823 -0.783 0.000 0.996 419 V HN 0.764 nan 8.190 nan 0.000 0.426 420 D N 4.138 124.164 120.400 -0.623 0.000 2.393 420 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 420 D C 0.719 176.785 176.300 -0.390 0.000 1.192 420 D CA -0.279 53.492 54.000 -0.381 0.000 0.882 420 D CB 0.786 41.551 40.800 -0.059 0.000 1.038 420 D HN 0.387 nan 8.370 nan 0.000 0.499 421 F N 2.384 122.243 119.950 -0.152 0.000 2.605 421 F HA -0.043 4.484 4.527 -0.000 0.000 0.296 421 F C 2.205 177.921 175.800 -0.140 0.000 1.146 421 F CA 0.540 58.424 58.000 -0.194 0.000 1.478 421 F CB -0.121 38.679 39.000 -0.333 0.000 1.107 421 F HN 0.305 nan 8.300 nan 0.000 0.600 422 R N -0.876 119.637 120.500 0.021 0.000 2.189 422 R HA 0.051 4.391 4.340 -0.000 0.000 0.203 422 R C 1.714 178.010 176.300 -0.008 0.000 1.012 422 R CA 1.565 57.672 56.100 0.013 0.000 1.015 422 R CB -0.344 29.967 30.300 0.018 0.000 0.938 422 R HN 0.361 nan 8.270 nan 0.000 0.472 423 T N -3.492 111.044 114.554 -0.030 0.000 2.975 423 T HA 0.088 4.437 4.350 -0.000 0.000 0.261 423 T C 0.660 175.332 174.700 -0.046 0.000 0.984 423 T CA -0.358 61.722 62.100 -0.032 0.000 0.911 423 T CB 0.657 69.506 68.868 -0.031 0.000 1.127 423 T HN -0.094 nan 8.240 nan 0.000 0.514 424 Q N -0.054 119.700 119.800 -0.076 0.000 2.374 424 Q HA -0.125 4.215 4.340 -0.000 0.000 0.218 424 Q C 0.021 175.959 176.000 -0.105 0.000 0.691 424 Q CA 0.514 56.264 55.803 -0.089 0.000 1.340 424 Q CB -2.579 26.140 28.738 -0.031 0.000 1.498 424 Q HN 0.592 nan 8.270 nan 0.000 0.739 425 V N 2.039 121.895 119.914 -0.097 0.000 2.529 425 V HA 0.039 4.159 4.120 -0.000 0.000 0.292 425 V C 0.945 176.983 176.094 -0.094 0.000 1.028 425 V CA 0.459 62.713 62.300 -0.077 0.000 1.074 425 V CB 0.662 32.458 31.823 -0.046 0.000 0.958 425 V HN 0.105 nan 8.190 nan 0.000 0.481 426 R N 3.056 123.503 120.500 -0.087 0.000 2.297 426 R HA 0.578 4.918 4.340 -0.000 0.000 0.308 426 R C -0.193 176.065 176.300 -0.070 0.000 1.029 426 R CA -0.062 55.980 56.100 -0.097 0.000 0.929 426 R CB 1.233 31.467 30.300 -0.110 0.000 1.046 426 R HN 0.759 nan 8.270 nan 0.000 0.461 427 T N 5.534 120.063 114.554 -0.041 0.000 3.008 427 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 427 T C -2.601 172.040 174.700 -0.098 0.000 1.020 427 T CA -1.547 60.524 62.100 -0.048 0.000 1.043 427 T CB 1.621 70.481 68.868 -0.015 0.000 1.010 427 T HN 0.270 nan 8.240 nan 0.000 0.466 428 P HA 0.114 nan 4.420 nan 0.000 0.263 428 P C 0.079 177.277 177.300 -0.169 0.000 1.195 428 P CA -0.055 62.746 63.100 -0.497 0.000 0.762 428 P CB 0.524 31.490 31.700 -1.223 0.000 0.799 429 K N 2.562 122.927 120.400 -0.058 0.000 2.118 429 K HA 0.102 4.422 4.320 -0.000 0.000 0.240 429 K C 1.427 178.150 176.600 0.204 0.000 1.035 429 K CA -0.467 55.868 56.287 0.079 0.000 0.899 429 K CB 0.383 32.929 32.500 0.077 0.000 1.085 429 K HN 0.377 nan 8.250 nan 0.000 0.498 430 E N 0.565 120.904 120.200 0.231 0.000 2.204 430 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 430 E C 1.875 178.677 176.600 0.337 0.000 0.990 430 E CA 1.390 57.986 56.400 0.328 0.000 0.821 430 E CB -0.202 29.613 29.700 0.191 0.000 0.750 430 E HN 0.642 nan 8.360 nan 0.000 0.477 431 S N 0.037 115.886 115.700 0.248 0.000 2.402 431 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 431 S C 2.102 176.928 174.600 0.377 0.000 1.021 431 S CA 0.748 59.127 58.200 0.299 0.000 0.974 431 S CB -0.626 62.677 63.200 0.173 0.000 0.800 431 S HN 0.358 nan 8.310 nan 0.000 0.484 432 Y N 1.907 122.252 120.300 0.074 0.000 2.114 432 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 432 Y C 2.009 177.851 175.900 -0.097 0.000 1.143 432 Y CA 1.555 59.610 58.100 -0.075 0.000 1.135 432 Y CB -0.740 37.507 38.460 -0.355 0.000 0.980 432 Y HN 0.213 nan 8.280 nan 0.000 0.499 433 Y N -1.722 118.803 120.300 0.374 0.000 2.293 433 Y HA -0.210 4.339 4.550 -0.000 0.000 0.291 433 Y C 2.263 178.216 175.900 0.088 0.000 1.137 433 Y CA 1.385 59.602 58.100 0.196 0.000 1.202 433 Y CB -1.195 37.395 38.460 0.216 0.000 0.990 433 Y HN 0.435 nan 8.280 nan 0.000 0.537 434 W N -0.646 120.745 121.300 0.151 0.000 2.407 434 W HA -0.260 4.400 4.660 -0.000 0.000 0.305 434 W C 2.253 178.777 176.519 0.009 0.000 1.196 434 W CA 1.486 58.873 57.345 0.069 0.000 1.311 434 W CB -1.018 28.496 29.460 0.090 0.000 1.135 434 W HN 0.125 nan 8.180 nan 0.000 0.514 435 Y N 1.801 121.974 120.300 -0.211 0.000 2.181 435 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 435 Y C 2.835 178.363 175.900 -0.620 0.000 1.146 435 Y CA 2.545 60.324 58.100 -0.535 0.000 1.164 435 Y CB -1.001 37.366 38.460 -0.154 0.000 0.982 435 Y HN 0.014 nan 8.280 nan 0.000 0.515 436 R N 0.222 120.439 120.500 -0.472 0.000 2.103 436 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 436 R C 1.790 177.772 176.300 -0.529 0.000 1.142 436 R CA 1.908 57.694 56.100 -0.524 0.000 0.960 436 R CB -0.309 29.761 30.300 -0.383 0.000 0.858 436 R HN 0.382 nan 8.270 nan 0.000 0.439 437 N N 0.072 118.477 118.700 -0.493 0.000 2.142 437 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 437 N C 1.873 176.945 175.510 -0.731 0.000 1.023 437 N CA 1.303 54.042 53.050 -0.519 0.000 0.852 437 N CB -0.306 37.934 38.487 -0.411 0.000 0.998 437 N HN 0.061 nan 8.380 nan 0.000 0.424 438 V N 1.575 120.923 119.914 -0.942 0.000 2.261 438 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 438 V C 2.572 177.950 176.094 -1.195 0.000 1.047 438 V CA 1.731 63.398 62.300 -1.055 0.000 1.015 438 V CB -0.797 30.285 31.823 -1.235 0.000 0.642 438 V HN 0.259 nan 8.190 nan 0.000 0.446 439 V N -1.897 117.159 119.914 -1.430 0.000 2.515 439 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 439 V C 2.137 177.778 176.094 -0.755 0.000 1.058 439 V CA 2.282 63.664 62.300 -1.531 0.000 1.064 439 V CB -0.543 30.455 31.823 -1.375 0.000 0.675 439 V HN 0.483 nan 8.190 nan 0.000 0.461 440 S N 1.256 116.600 115.700 -0.593 0.000 2.395 440 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 440 S C 1.832 176.254 174.600 -0.296 0.000 1.027 440 S CA 1.316 59.306 58.200 -0.350 0.000 0.965 440 S CB -0.474 62.546 63.200 -0.300 0.000 0.812 440 S HN 0.666 nan 8.310 nan 0.000 0.482 441 N N 1.578 120.002 118.700 -0.461 0.000 2.354 441 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 441 N C 0.553 175.899 175.510 -0.273 0.000 1.021 441 N CA 0.300 53.044 53.050 -0.510 0.000 0.887 441 N CB -0.480 37.294 38.487 -1.190 0.000 0.974 441 N HN 0.515 nan 8.380 nan 0.000 0.437 442 N N -0.568 117.991 118.700 -0.236 0.000 2.829 442 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 442 N C -1.295 174.473 175.510 0.429 0.000 1.090 442 N CA 0.370 53.521 53.050 0.168 0.000 0.781 442 N CB -0.792 37.898 38.487 0.338 0.000 1.124 442 N HN 0.400 nan 8.380 nan 0.000 0.559 443 W N -0.236 121.145 121.300 0.136 0.000 3.167 443 W HA 0.658 5.318 4.660 -0.000 0.000 0.324 443 W C -1.584 175.019 176.519 0.140 0.000 1.230 443 W CA -0.936 56.560 57.345 0.250 0.000 1.184 443 W CB 0.425 29.978 29.460 0.155 0.000 1.414 443 W HN -0.073 nan 8.180 nan 0.000 0.551 444 L N 1.819 123.380 121.223 0.563 0.000 2.333 444 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 444 L C -0.743 176.459 176.870 0.553 0.000 1.010 444 L CA -0.478 54.598 54.840 0.392 0.000 0.818 444 L CB 2.114 44.425 42.059 0.420 0.000 1.306 444 L HN 0.577 nan 8.230 nan 0.000 0.430 445 E N 1.573 122.039 120.200 0.443 0.000 2.260 445 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 445 E C -1.507 175.311 176.600 0.363 0.000 0.887 445 E CA -0.603 56.042 56.400 0.408 0.000 0.777 445 E CB 1.393 31.311 29.700 0.363 0.000 1.205 445 E HN 0.753 nan 8.360 nan 0.000 0.414 446 T N 2.199 116.975 114.554 0.370 0.000 2.837 446 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 446 T C 0.054 174.864 174.700 0.182 0.000 0.984 446 T CA -0.827 61.440 62.100 0.277 0.000 1.049 446 T CB 1.315 70.366 68.868 0.306 0.000 0.947 446 T HN 0.399 nan 8.240 nan 0.000 0.472 447 R N 0.872 121.455 120.500 0.139 0.000 2.808 447 R HA 0.572 4.911 4.340 -0.000 0.000 0.272 447 R C -0.153 176.190 176.300 0.071 0.000 0.995 447 R CA -1.111 55.048 56.100 0.097 0.000 0.917 447 R CB 2.675 33.035 30.300 0.099 0.000 1.217 447 R HN 0.669 nan 8.270 nan 0.000 0.471 448 R N 0.000 120.532 120.500 0.053 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 448 R CA 0.000 56.123 56.100 0.039 0.000 0.921 448 R CB 0.000 30.318 30.300 0.030 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535