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 1bga_1_D 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 0.000 174.506 174.700 -0.323 0.000 1.109 2 T CA 0.000 61.949 62.100 -0.252 0.000 1.349 2 T CB 0.000 68.641 68.868 -0.378 0.000 0.612 3 I N 2.736 123.010 120.570 -0.493 0.000 2.377 3 I HA 0.529 4.699 4.170 0.000 0.000 0.293 3 I C -1.032 174.675 176.117 -0.684 0.000 0.987 3 I CA -0.793 60.308 61.300 -0.332 0.000 1.185 3 I CB 1.023 38.869 38.000 -0.257 0.000 1.341 3 I HN 0.571 nan 8.210 nan 0.000 0.455 4 F N 4.687 124.544 119.950 -0.155 0.000 2.434 4 F HA 0.321 4.848 4.527 0.000 0.000 0.367 4 F C 0.241 175.932 175.800 -0.182 0.000 1.093 4 F CA -0.794 56.884 58.000 -0.537 0.000 1.085 4 F CB 1.115 39.751 39.000 -0.606 0.000 1.322 4 F HN 0.374 nan 8.300 nan 0.000 0.452 5 Q N 2.841 122.624 119.800 -0.029 0.000 2.288 5 Q HA 0.412 4.753 4.340 0.000 0.000 0.258 5 Q C -1.343 174.798 176.000 0.234 0.000 0.957 5 Q CA 0.130 56.062 55.803 0.215 0.000 0.919 5 Q CB 0.535 29.327 28.738 0.089 0.000 1.185 5 Q HN 0.447 nan 8.270 nan 0.000 0.408 6 F N 4.557 124.700 119.950 0.321 0.000 2.408 6 F HA 0.510 5.038 4.527 0.000 0.000 0.325 6 F C -1.660 174.243 175.800 0.171 0.000 1.082 6 F CA -2.260 55.849 58.000 0.181 0.000 1.032 6 F CB 0.867 39.889 39.000 0.037 0.000 1.259 6 F HN 0.568 nan 8.300 nan 0.000 0.503 7 P HA 0.020 nan 4.420 nan 0.000 0.269 7 P C 0.106 177.579 177.300 0.290 0.000 1.209 7 P CA -0.019 63.225 63.100 0.241 0.000 0.776 7 P CB 0.720 32.544 31.700 0.206 0.000 0.876 8 Q N 2.313 122.245 119.800 0.220 0.000 2.133 8 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 8 Q C 0.623 176.747 176.000 0.207 0.000 0.991 8 Q CA 2.116 58.041 55.803 0.204 0.000 0.867 8 Q CB -0.525 28.301 28.738 0.147 0.000 0.911 8 Q HN 0.392 nan 8.270 nan 0.000 0.417 9 D N -0.726 119.786 120.400 0.187 0.000 2.342 9 D HA 0.030 4.670 4.640 0.000 0.000 0.221 9 D C -0.577 175.816 176.300 0.154 0.000 1.101 9 D CA -0.176 53.918 54.000 0.157 0.000 0.837 9 D CB -0.305 40.565 40.800 0.117 0.000 0.938 9 D HN 0.182 nan 8.370 nan 0.000 0.508 10 F N 1.943 121.909 119.950 0.027 0.000 2.608 10 F HA 0.003 4.530 4.527 0.000 0.000 0.380 10 F C 0.556 176.235 175.800 -0.202 0.000 1.083 10 F CA -0.009 57.920 58.000 -0.119 0.000 1.266 10 F CB 0.511 39.401 39.000 -0.183 0.000 1.076 10 F HN -0.187 nan 8.300 nan 0.000 0.574 11 M N 7.630 126.741 119.600 -0.815 0.000 2.063 11 M HA 0.235 4.715 4.480 0.000 0.000 0.348 11 M C -1.665 174.289 176.300 -0.577 0.000 1.180 11 M CA -0.226 54.796 55.300 -0.464 0.000 1.059 11 M CB 0.403 32.892 32.600 -0.184 0.000 1.544 11 M HN 0.646 nan 8.290 nan 0.000 0.447 12 W N 3.993 125.245 121.300 -0.079 0.000 2.469 12 W HA 0.719 5.379 4.660 0.000 0.000 0.320 12 W C 0.338 176.885 176.519 0.048 0.000 1.086 12 W CA -0.233 57.125 57.345 0.021 0.000 1.211 12 W CB 1.795 31.224 29.460 -0.051 0.000 1.298 12 W HN 0.796 nan 8.180 nan 0.000 0.525 13 G N 0.543 109.595 108.800 0.420 0.000 2.619 13 G HA2 0.659 4.619 3.960 0.000 0.000 0.305 13 G HA3 0.659 4.619 3.960 0.000 0.000 0.305 13 G C -1.069 174.033 174.900 0.338 0.000 1.330 13 G CA -0.670 44.607 45.100 0.296 0.000 0.789 13 G HN 0.448 nan 8.290 nan 0.000 0.487 14 T N -3.125 111.582 114.554 0.255 0.000 2.838 14 T HA 0.919 5.269 4.350 0.000 0.000 0.292 14 T C -0.419 174.374 174.700 0.155 0.000 1.113 14 T CA -0.051 62.164 62.100 0.191 0.000 1.008 14 T CB 1.769 70.754 68.868 0.195 0.000 1.259 14 T HN 2.186 nan 8.240 nan 0.000 0.520 15 A N 0.596 123.445 122.820 0.049 0.000 2.587 15 A HA 0.995 5.315 4.320 0.000 0.000 0.293 15 A C -0.158 177.299 177.584 -0.211 0.000 1.087 15 A CA -0.511 51.529 52.037 0.005 0.000 0.692 15 A CB 1.487 20.613 19.000 0.210 0.000 1.291 15 A HN 1.760 nan 8.150 nan 0.000 0.407 16 T N -2.196 112.313 114.554 -0.075 0.000 2.762 16 T HA 0.880 5.231 4.350 0.000 0.000 0.301 16 T C -0.539 174.229 174.700 0.114 0.000 1.299 16 T CA -0.134 61.903 62.100 -0.105 0.000 1.005 16 T CB 1.356 70.257 68.868 0.055 0.000 1.377 16 T HN 2.291 nan 8.240 nan 0.000 0.504 17 A N -0.147 122.699 122.820 0.043 0.000 2.414 17 A HA 0.903 5.223 4.320 0.000 0.000 0.306 17 A C 1.248 178.822 177.584 -0.017 0.000 1.054 17 A CA -0.377 51.554 52.037 -0.176 0.000 0.724 17 A CB 1.157 19.703 19.000 -0.757 0.000 1.267 17 A HN 1.607 nan 8.150 nan 0.000 0.418 18 A N 0.991 123.875 122.820 0.106 0.000 1.869 18 A HA -0.189 4.132 4.320 0.000 0.000 0.218 18 A C 1.835 179.517 177.584 0.163 0.000 1.203 18 A CA 2.399 54.574 52.037 0.231 0.000 0.638 18 A CB -1.128 18.086 19.000 0.358 0.000 0.831 18 A HN 1.426 nan 8.150 nan 0.000 0.450 19 Y N 0.672 120.997 120.300 0.042 0.000 2.403 19 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 19 Y C 2.443 178.228 175.900 -0.191 0.000 1.143 19 Y CA 1.933 60.017 58.100 -0.027 0.000 1.257 19 Y CB -0.254 38.243 38.460 0.061 0.000 0.984 19 Y HN 0.489 nan 8.280 nan 0.000 0.550 20 Q N -0.661 118.936 119.800 -0.338 0.000 2.245 20 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 20 Q C 1.920 177.812 176.000 -0.179 0.000 0.955 20 Q CA 1.700 57.258 55.803 -0.408 0.000 0.870 20 Q CB 0.135 28.595 28.738 -0.463 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -3.456 117.066 120.570 -0.080 0.000 4.124 21 I HA 0.207 4.377 4.170 0.000 0.000 0.311 21 I C 0.032 176.177 176.117 0.048 0.000 1.259 21 I CA -0.278 61.036 61.300 0.024 0.000 1.315 21 I CB 0.333 38.377 38.000 0.073 0.000 1.223 21 I HN -0.207 nan 8.210 nan 0.000 0.441 22 E N 2.847 123.081 120.200 0.057 0.000 2.376 22 E HA 0.366 4.716 4.350 0.000 0.000 0.266 22 E C 0.029 176.620 176.600 -0.015 0.000 1.009 22 E CA 0.109 56.551 56.400 0.071 0.000 0.902 22 E CB 0.935 30.710 29.700 0.124 0.000 0.972 22 E HN 0.522 nan 8.360 nan 0.000 0.439 23 G N 1.812 110.609 108.800 -0.005 0.000 4.766 23 G HA2 0.474 4.434 3.960 0.000 0.000 0.331 23 G HA3 0.474 4.434 3.960 0.000 0.000 0.331 23 G C -0.219 174.671 174.900 -0.016 0.000 1.473 23 G CA -0.264 44.829 45.100 -0.011 0.000 1.076 23 G HN 0.462 nan 8.290 nan 0.000 0.544 24 A N 1.272 124.024 122.820 -0.113 0.000 3.464 24 A HA 0.392 4.712 4.320 0.000 0.000 0.243 24 A C 0.434 177.904 177.584 -0.190 0.000 1.100 24 A CA -0.430 51.482 52.037 -0.208 0.000 0.957 24 A CB -0.638 17.963 19.000 -0.665 0.000 1.340 24 A HN 0.939 nan 8.150 nan 0.000 0.645 25 Y N -0.257 119.970 120.300 -0.121 0.000 2.384 25 Y HA -0.094 4.457 4.550 0.000 0.000 0.289 25 Y C 1.289 177.172 175.900 -0.029 0.000 1.152 25 Y CA 2.374 60.457 58.100 -0.029 0.000 1.258 25 Y CB -0.088 38.424 38.460 0.086 0.000 0.979 25 Y HN 0.467 nan 8.280 nan 0.000 0.549 26 Q N 0.222 119.688 119.800 -0.557 0.000 2.189 26 Q HA 0.150 4.490 4.340 0.000 0.000 0.223 26 Q C -0.170 175.665 176.000 -0.275 0.000 0.828 26 Q CA -0.176 55.335 55.803 -0.485 0.000 0.967 26 Q CB 0.740 29.105 28.738 -0.621 0.000 1.139 26 Q HN 0.523 nan 8.270 nan 0.000 0.497 27 E N 1.190 121.225 120.200 -0.275 0.000 2.349 27 E HA -0.019 4.331 4.350 0.000 0.000 0.265 27 E C -0.568 175.912 176.600 -0.200 0.000 1.064 27 E CA -0.217 56.047 56.400 -0.228 0.000 0.886 27 E CB 0.525 30.049 29.700 -0.294 0.000 1.036 27 E HN 0.070 nan 8.360 nan 0.000 0.413 28 D N 2.531 122.885 120.400 -0.076 0.000 2.701 28 D HA -0.214 4.426 4.640 0.000 0.000 0.235 28 D C 0.554 176.849 176.300 -0.007 0.000 1.155 28 D CA 1.464 55.463 54.000 -0.002 0.000 0.649 28 D CB -1.553 39.299 40.800 0.086 0.000 1.050 28 D HN 0.858 nan 8.370 nan 0.000 0.425 29 G N -0.028 108.753 108.800 -0.032 0.000 2.153 29 G HA2 -0.414 3.547 3.960 0.000 0.000 0.252 29 G HA3 -0.414 3.547 3.960 0.000 0.000 0.252 29 G C 0.345 175.236 174.900 -0.015 0.000 0.994 29 G CA 0.417 45.507 45.100 -0.017 0.000 0.698 29 G HN 0.680 nan 8.290 nan 0.000 0.521 30 R N 0.589 121.062 120.500 -0.045 0.000 2.489 30 R HA 0.458 4.798 4.340 0.000 0.000 0.287 30 R C 1.059 177.352 176.300 -0.012 0.000 1.053 30 R CA 0.494 56.585 56.100 -0.015 0.000 1.036 30 R CB 0.066 30.339 30.300 -0.045 0.000 0.966 30 R HN 0.328 nan 8.270 nan 0.000 0.432 31 G N 3.632 112.443 108.800 0.018 0.000 2.477 31 G HA2 0.351 4.311 3.960 0.000 0.000 0.304 31 G HA3 0.351 4.311 3.960 0.000 0.000 0.304 31 G C -0.318 174.602 174.900 0.033 0.000 1.175 31 G CA -0.902 44.203 45.100 0.010 0.000 0.907 31 G HN 0.519 nan 8.290 nan 0.000 0.509 32 L N 0.767 122.014 121.223 0.039 0.000 2.439 32 L HA 0.338 4.678 4.340 0.000 0.000 0.269 32 L C 1.146 178.027 176.870 0.019 0.000 1.179 32 L CA -0.322 54.563 54.840 0.075 0.000 0.828 32 L CB 1.172 43.290 42.059 0.097 0.000 1.106 32 L HN 0.649 nan 8.230 nan 0.000 0.467 33 S N 2.007 117.721 115.700 0.024 0.000 2.718 33 S HA 0.411 4.881 4.470 0.000 0.000 0.300 33 S C 1.044 175.628 174.600 -0.027 0.000 1.117 33 S CA -0.880 57.315 58.200 -0.009 0.000 1.002 33 S CB 1.329 64.544 63.200 0.026 0.000 1.092 33 S HN 0.612 nan 8.310 nan 0.000 0.542 34 I N -2.637 117.915 120.570 -0.031 0.000 2.567 34 I HA 0.009 4.179 4.170 0.000 0.000 0.257 34 I C 1.639 177.672 176.117 -0.140 0.000 1.184 34 I CA 0.988 62.234 61.300 -0.090 0.000 1.451 34 I CB -0.390 37.533 38.000 -0.128 0.000 1.089 34 I HN 0.641 nan 8.210 nan 0.000 0.441 35 W N 2.146 123.360 121.300 -0.143 0.000 2.476 35 W HA -0.036 4.624 4.660 0.000 0.000 0.281 35 W C 1.986 178.311 176.519 -0.324 0.000 1.230 35 W CA 1.097 58.325 57.345 -0.194 0.000 1.287 35 W CB -0.061 29.193 29.460 -0.342 0.000 1.108 35 W HN 0.153 nan 8.180 nan 0.000 0.567 36 D N -0.899 119.375 120.400 -0.210 0.000 2.097 36 D HA -0.185 4.455 4.640 0.000 0.000 0.195 36 D C 2.105 178.197 176.300 -0.346 0.000 0.989 36 D CA 2.274 56.098 54.000 -0.294 0.000 0.827 36 D CB -0.626 40.151 40.800 -0.038 0.000 0.966 36 D HN -0.077 nan 8.370 nan 0.000 0.456 37 T N 0.248 114.757 114.554 -0.076 0.000 2.652 37 T HA -0.203 4.147 4.350 0.000 0.000 0.267 37 T C 1.636 176.361 174.700 0.043 0.000 1.039 37 T CA 0.876 62.988 62.100 0.021 0.000 1.153 37 T CB -0.570 68.312 68.868 0.024 0.000 0.863 37 T HN 0.077 nan 8.240 nan 0.000 0.428 38 F N 2.141 121.996 119.950 -0.159 0.000 2.069 38 F HA -0.063 4.465 4.527 0.000 0.000 0.298 38 F C 2.553 178.345 175.800 -0.014 0.000 1.113 38 F CA 1.078 58.974 58.000 -0.172 0.000 1.214 38 F CB -0.894 37.819 39.000 -0.479 0.000 0.978 38 F HN 0.152 nan 8.300 nan 0.000 0.474 39 A N -1.176 121.735 122.820 0.152 0.000 1.972 39 A HA -0.211 4.109 4.320 0.000 0.000 0.219 39 A C 1.731 179.363 177.584 0.081 0.000 1.169 39 A CA 1.679 53.816 52.037 0.167 0.000 0.635 39 A CB -1.089 18.080 19.000 0.282 0.000 0.810 39 A HN 0.568 nan 8.150 nan 0.000 0.446 40 H N 0.039 119.135 119.070 0.043 0.000 2.556 40 H HA 0.097 4.653 4.556 0.000 0.000 0.268 40 H C -0.163 175.148 175.328 -0.028 0.000 0.996 40 H CA 0.709 56.759 56.048 0.004 0.000 1.157 40 H CB -0.473 29.301 29.762 0.020 0.000 1.355 40 H HN 0.273 nan 8.280 nan 0.000 0.597 41 T N 3.276 117.843 114.554 0.022 0.000 2.744 41 T HA 0.257 4.607 4.350 0.000 0.000 0.291 41 T C -2.401 172.249 174.700 -0.083 0.000 0.957 41 T CA -1.524 60.545 62.100 -0.050 0.000 1.002 41 T CB 1.810 70.601 68.868 -0.128 0.000 0.919 41 T HN -0.016 nan 8.240 nan 0.000 0.468 42 P HA 0.226 nan 4.420 nan 0.000 0.264 42 P C 1.110 178.368 177.300 -0.069 0.000 1.193 42 P CA 0.860 63.931 63.100 -0.048 0.000 0.763 42 P CB 0.317 31.998 31.700 -0.032 0.000 0.810 43 G N 2.614 111.377 108.800 -0.062 0.000 2.225 43 G HA2 -0.267 3.694 3.960 0.000 0.000 0.254 43 G HA3 -0.267 3.694 3.960 0.000 0.000 0.254 43 G C 1.253 176.101 174.900 -0.086 0.000 0.988 43 G CA 0.073 45.142 45.100 -0.051 0.000 0.625 43 G HN 0.445 nan 8.290 nan 0.000 0.527 44 K N -0.206 120.069 120.400 -0.209 0.000 2.098 44 K HA 0.352 4.672 4.320 0.000 0.000 0.203 44 K C 1.137 177.646 176.600 -0.152 0.000 1.051 44 K CA 1.049 57.077 56.287 -0.430 0.000 0.957 44 K CB 0.008 31.784 32.500 -1.207 0.000 0.738 44 K HN 0.441 nan 8.250 nan 0.000 0.447 45 V N 1.879 121.789 119.914 -0.006 0.000 2.680 45 V HA 0.216 4.336 4.120 0.000 0.000 0.309 45 V C -0.423 175.783 176.094 0.187 0.000 1.052 45 V CA -1.282 61.147 62.300 0.215 0.000 0.908 45 V CB 1.602 33.657 31.823 0.385 0.000 1.001 45 V HN 0.126 nan 8.190 nan 0.000 0.431 46 F N 5.218 125.234 119.950 0.111 0.000 2.604 46 F HA 0.025 4.553 4.527 0.000 0.000 0.393 46 F C 1.462 177.315 175.800 0.089 0.000 1.043 46 F CA 1.407 59.457 58.000 0.084 0.000 1.227 46 F CB -0.365 38.675 39.000 0.067 0.000 1.016 46 F HN 0.878 nan 8.300 nan 0.000 0.556 47 N N 3.639 121.844 118.700 -0.825 0.000 2.778 47 N HA -0.235 4.505 4.740 0.000 0.000 0.249 47 N C 0.960 176.346 175.510 -0.205 0.000 1.069 47 N CA 0.803 53.472 53.050 -0.636 0.000 0.831 47 N CB -1.301 36.689 38.487 -0.828 0.000 1.142 47 N HN 1.526 nan 8.380 nan 0.000 0.573 48 G N -0.195 108.553 108.800 -0.087 0.000 2.168 48 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 48 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 48 G C -0.132 174.820 174.900 0.086 0.000 0.997 48 G CA 0.660 45.765 45.100 0.009 0.000 0.708 48 G HN 0.653 nan 8.290 nan 0.000 0.520 49 D N 0.673 121.163 120.400 0.149 0.000 2.378 49 D HA 0.467 5.107 4.640 0.000 0.000 0.238 49 D C 0.910 177.369 176.300 0.264 0.000 1.180 49 D CA 1.053 55.212 54.000 0.265 0.000 0.895 49 D CB 0.660 41.684 40.800 0.375 0.000 1.192 49 D HN 0.782 nan 8.370 nan 0.000 0.438 50 N N -2.883 115.833 118.700 0.026 0.000 3.106 50 N HA 0.419 5.159 4.740 0.000 0.000 0.253 50 N C -0.008 174.958 175.510 -0.906 0.000 1.506 50 N CA -1.004 51.764 53.050 -0.469 0.000 0.876 50 N CB 0.639 39.055 38.487 -0.118 0.000 1.452 50 N HN 0.196 nan 8.380 nan 0.000 0.542 51 G N -0.974 107.150 108.800 -1.126 0.000 3.448 51 G HA2 0.031 3.991 3.960 0.000 0.000 0.261 51 G HA3 0.031 3.991 3.960 0.000 0.000 0.261 51 G C 0.103 174.652 174.900 -0.586 0.000 1.173 51 G CA -0.314 44.084 45.100 -1.169 0.000 0.835 51 G HN 0.502 nan 8.290 nan 0.000 0.534 52 N N 0.441 118.887 118.700 -0.425 0.000 2.094 52 N HA -0.134 4.606 4.740 0.000 0.000 0.191 52 N C 2.011 177.486 175.510 -0.058 0.000 1.023 52 N CA 1.433 54.266 53.050 -0.361 0.000 0.857 52 N CB 0.005 38.260 38.487 -0.386 0.000 1.013 52 N HN 0.283 nan 8.380 nan 0.000 0.426 53 V N -0.908 118.953 119.914 -0.089 0.000 3.090 53 V HA 0.375 4.496 4.120 0.000 0.000 0.237 53 V C 1.294 177.370 176.094 -0.029 0.000 1.209 53 V CA 0.631 62.918 62.300 -0.021 0.000 1.209 53 V CB -0.412 31.402 31.823 -0.015 0.000 0.971 53 V HN 0.398 nan 8.190 nan 0.000 0.477 54 A N 0.322 123.108 122.820 -0.057 0.000 5.318 54 A HA -0.403 3.917 4.320 0.000 0.000 0.329 54 A C 1.488 179.171 177.584 0.165 0.000 1.789 54 A CA 2.201 54.276 52.037 0.062 0.000 0.711 54 A CB -1.982 17.001 19.000 -0.029 0.000 1.398 54 A HN 0.645 nan 8.150 nan 0.000 0.392 55 C N -0.303 119.108 119.300 0.186 0.000 2.906 55 C HA 0.480 4.940 4.460 0.000 0.000 0.274 55 C C 0.952 176.005 174.990 0.106 0.000 1.257 55 C CA 0.904 60.028 59.018 0.177 0.000 1.695 55 C CB -0.947 26.881 27.740 0.147 0.000 1.958 55 C HN 1.030 nan 8.230 nan 0.000 0.619 56 D N 0.813 121.274 120.400 0.102 0.000 2.751 56 D HA -0.167 4.473 4.640 0.000 0.000 0.233 56 D C 1.109 177.487 176.300 0.130 0.000 1.149 56 D CA 0.908 54.985 54.000 0.128 0.000 0.682 56 D CB -1.110 39.789 40.800 0.165 0.000 1.068 56 D HN 0.417 nan 8.370 nan 0.000 0.429 57 S N -1.146 114.626 115.700 0.120 0.000 2.507 57 S HA -0.123 4.347 4.470 0.000 0.000 0.235 57 S C 1.323 176.045 174.600 0.204 0.000 0.988 57 S CA 0.514 58.811 58.200 0.161 0.000 0.944 57 S CB -0.213 63.090 63.200 0.173 0.000 0.762 57 S HN 0.598 nan 8.310 nan 0.000 0.526 58 Y N 1.710 121.944 120.300 -0.109 0.000 2.274 58 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 58 Y C 1.844 177.620 175.900 -0.206 0.000 1.145 58 Y CA 1.714 59.543 58.100 -0.451 0.000 1.203 58 Y CB -0.163 37.843 38.460 -0.755 0.000 0.984 58 Y HN 0.453 nan 8.280 nan 0.000 0.533 59 H N -2.195 116.983 119.070 0.179 0.000 2.729 59 H HA 0.299 4.856 4.556 0.000 0.000 0.263 59 H C 1.345 176.672 175.328 -0.002 0.000 0.961 59 H CA 0.180 56.292 56.048 0.107 0.000 1.217 59 H CB 0.350 30.168 29.762 0.092 0.000 1.447 59 H HN 0.058 nan 8.280 nan 0.000 0.496 60 R N 1.036 121.613 120.500 0.128 0.000 2.427 60 R HA 0.037 4.377 4.340 0.000 0.000 0.262 60 R C 0.725 176.985 176.300 -0.067 0.000 0.943 60 R CA -0.064 56.028 56.100 -0.013 0.000 1.081 60 R CB -0.052 30.261 30.300 0.021 0.000 1.166 60 R HN 0.481 nan 8.270 nan 0.000 0.534 61 Y N 0.432 120.741 120.300 0.016 0.000 2.241 61 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 61 Y C 1.346 177.208 175.900 -0.063 0.000 1.166 61 Y CA 1.093 59.179 58.100 -0.023 0.000 1.203 61 Y CB -0.465 37.986 38.460 -0.015 0.000 0.977 61 Y HN 0.011 nan 8.280 nan 0.000 0.529 62 E N 0.582 120.425 120.200 -0.594 0.000 2.072 62 E HA -0.224 4.126 4.350 0.000 0.000 0.191 62 E C 2.139 178.630 176.600 -0.181 0.000 0.985 62 E CA 1.249 57.435 56.400 -0.356 0.000 0.801 62 E CB -0.195 29.239 29.700 -0.443 0.000 0.750 62 E HN 0.775 nan 8.360 nan 0.000 0.452 63 E N 1.130 121.228 120.200 -0.169 0.000 2.047 63 E HA -0.219 4.132 4.350 0.000 0.000 0.191 63 E C 1.403 177.951 176.600 -0.088 0.000 0.987 63 E CA 1.327 57.662 56.400 -0.109 0.000 0.799 63 E CB 0.105 29.748 29.700 -0.096 0.000 0.752 63 E HN 0.107 nan 8.360 nan 0.000 0.449 64 D N 0.807 121.156 120.400 -0.085 0.000 2.123 64 D HA -0.178 4.463 4.640 0.000 0.000 0.196 64 D C 2.079 178.308 176.300 -0.118 0.000 0.992 64 D CA 1.154 55.101 54.000 -0.088 0.000 0.833 64 D CB -0.265 40.488 40.800 -0.079 0.000 0.954 64 D HN 0.347 nan 8.370 nan 0.000 0.455 65 I N 0.466 120.962 120.570 -0.122 0.000 2.394 65 I HA -0.208 3.962 4.170 0.000 0.000 0.251 65 I C 2.573 178.644 176.117 -0.077 0.000 1.136 65 I CA 0.660 61.881 61.300 -0.131 0.000 1.425 65 I CB -0.125 37.822 38.000 -0.088 0.000 1.079 65 I HN -0.064 nan 8.210 nan 0.000 0.425 66 R N 1.496 121.960 120.500 -0.060 0.000 2.075 66 R HA -0.140 4.200 4.340 0.000 0.000 0.232 66 R C 2.310 178.606 176.300 -0.006 0.000 1.126 66 R CA 1.349 57.429 56.100 -0.033 0.000 0.963 66 R CB -0.198 30.078 30.300 -0.039 0.000 0.858 66 R HN 0.278 nan 8.270 nan 0.000 0.435 67 L N 1.066 122.284 121.223 -0.008 0.000 2.017 67 L HA -0.190 4.150 4.340 0.000 0.000 0.208 67 L C 2.751 179.694 176.870 0.123 0.000 1.073 67 L CA 1.789 56.661 54.840 0.054 0.000 0.745 67 L CB -0.442 41.617 42.059 0.000 0.000 0.894 67 L HN 0.427 nan 8.230 nan 0.000 0.432 68 M N -1.292 118.324 119.600 0.027 0.000 2.557 68 M HA -0.089 4.392 4.480 0.000 0.000 0.259 68 M C 1.954 178.244 176.300 -0.016 0.000 1.086 68 M CA 1.407 56.709 55.300 0.003 0.000 1.096 68 M CB -0.230 32.323 32.600 -0.079 0.000 1.424 68 M HN -0.078 nan 8.290 nan 0.000 0.488 69 K N 1.480 121.874 120.400 -0.010 0.000 2.116 69 K HA -0.008 4.312 4.320 0.000 0.000 0.203 69 K C 1.460 178.057 176.600 -0.005 0.000 1.052 69 K CA 1.624 57.905 56.287 -0.009 0.000 0.952 69 K CB -0.122 32.374 32.500 -0.007 0.000 0.729 69 K HN 0.580 nan 8.250 nan 0.000 0.446 70 E N -0.053 120.164 120.200 0.030 0.000 2.208 70 E HA -0.118 4.232 4.350 0.000 0.000 0.193 70 E C 1.506 178.091 176.600 -0.025 0.000 0.988 70 E CA 0.602 57.032 56.400 0.051 0.000 0.828 70 E CB -0.086 29.701 29.700 0.145 0.000 0.763 70 E HN 0.115 nan 8.360 nan 0.000 0.478 71 L N 0.164 121.323 121.223 -0.108 0.000 2.362 71 L HA 0.034 4.374 4.340 0.000 0.000 0.219 71 L C 1.349 178.047 176.870 -0.286 0.000 1.134 71 L CA 1.715 56.336 54.840 -0.366 0.000 0.807 71 L CB -0.434 41.397 42.059 -0.380 0.000 0.927 71 L HN 0.251 nan 8.230 nan 0.000 0.447 72 G N -0.385 108.318 108.800 -0.162 0.000 2.160 72 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 72 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 72 G C 0.327 175.149 174.900 -0.130 0.000 1.008 72 G CA 0.427 45.441 45.100 -0.143 0.000 0.724 72 G HN 0.315 nan 8.290 nan 0.000 0.514 73 I N -0.177 120.338 120.570 -0.092 0.000 2.779 73 I HA 0.390 4.560 4.170 0.000 0.000 0.285 73 I C 1.739 177.894 176.117 0.064 0.000 1.134 73 I CA -0.327 60.969 61.300 -0.007 0.000 1.398 73 I CB 0.733 38.756 38.000 0.039 0.000 1.404 73 I HN 0.202 nan 8.210 nan 0.000 0.587 74 R N 1.853 122.429 120.500 0.127 0.000 2.175 74 R HA 0.137 4.477 4.340 0.000 0.000 0.202 74 R C 0.002 176.381 176.300 0.132 0.000 1.018 74 R CA 0.871 57.045 56.100 0.124 0.000 1.029 74 R CB -0.038 30.343 30.300 0.136 0.000 0.959 74 R HN 0.798 nan 8.270 nan 0.000 0.480 75 T N -2.970 111.676 114.554 0.154 0.000 2.883 75 T HA 0.401 4.752 4.350 0.000 0.000 0.296 75 T C -1.535 173.323 174.700 0.263 0.000 1.117 75 T CA -0.756 61.457 62.100 0.187 0.000 1.006 75 T CB 2.066 71.027 68.868 0.155 0.000 1.191 75 T HN 0.058 nan 8.240 nan 0.000 0.508 76 Y N 0.886 121.275 120.300 0.149 0.000 2.329 76 Y HA 0.625 5.176 4.550 0.000 0.000 0.328 76 Y C -0.406 175.653 175.900 0.266 0.000 0.992 76 Y CA -1.473 56.725 58.100 0.163 0.000 1.151 76 Y CB 1.582 40.124 38.460 0.136 0.000 1.150 76 Y HN 0.953 nan 8.280 nan 0.000 0.450 77 R N 6.879 127.256 120.500 -0.205 0.000 2.265 77 R HA 0.567 4.907 4.340 0.000 0.000 0.319 77 R C -1.618 174.410 176.300 -0.453 0.000 1.006 77 R CA -0.353 55.601 56.100 -0.243 0.000 0.880 77 R CB 0.428 30.598 30.300 -0.216 0.000 1.077 77 R HN 0.599 nan 8.270 nan 0.000 0.454 78 F N 0.648 120.307 119.950 -0.486 0.000 2.643 78 F HA 0.602 5.129 4.527 0.000 0.000 0.314 78 F C -0.910 174.823 175.800 -0.112 0.000 1.096 78 F CA -1.178 56.603 58.000 -0.365 0.000 0.953 78 F CB 1.316 40.073 39.000 -0.405 0.000 1.345 78 F HN 0.405 nan 8.300 nan 0.000 0.468 79 S N 0.831 116.540 115.700 0.016 0.000 2.638 79 S HA 0.840 5.310 4.470 0.000 0.000 0.298 79 S C -1.185 173.465 174.600 0.084 0.000 1.111 79 S CA -0.661 57.530 58.200 -0.016 0.000 1.027 79 S CB 1.678 64.953 63.200 0.126 0.000 1.064 79 S HN 0.754 nan 8.310 nan 0.000 0.525 80 V N 2.298 122.205 119.914 -0.011 0.000 2.439 80 V HA 0.470 4.590 4.120 0.000 0.000 0.282 80 V C 0.559 176.796 176.094 0.238 0.000 1.039 80 V CA -0.669 61.561 62.300 -0.117 0.000 0.913 80 V CB 1.450 33.152 31.823 -0.202 0.000 0.983 80 V HN 0.998 nan 8.190 nan 0.000 0.460 81 S N 5.180 121.100 115.700 0.367 0.000 2.416 81 S HA 0.047 4.517 4.470 0.000 0.000 0.302 81 S C 0.729 175.553 174.600 0.373 0.000 1.120 81 S CA -0.479 57.972 58.200 0.418 0.000 1.067 81 S CB -0.214 63.267 63.200 0.468 0.000 1.057 81 S HN 0.796 nan 8.310 nan 0.000 0.518 82 W N 7.611 128.890 121.300 -0.035 0.000 2.302 82 W HA -0.068 4.592 4.660 0.000 0.000 0.320 82 W C -1.333 175.099 176.519 -0.145 0.000 1.241 82 W CA 1.373 58.424 57.345 -0.489 0.000 1.264 82 W CB -1.742 27.368 29.460 -0.583 0.000 1.154 82 W HN 0.586 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.236 83 P C 1.307 178.686 177.300 0.133 0.000 1.172 83 P CA 1.430 64.569 63.100 0.065 0.000 0.759 83 P CB -0.313 31.396 31.700 0.015 0.000 0.843 84 R N -0.898 119.731 120.500 0.216 0.000 2.156 84 R HA 0.121 4.461 4.340 0.000 0.000 0.207 84 R C 2.038 178.462 176.300 0.206 0.000 1.040 84 R CA 0.457 56.691 56.100 0.223 0.000 1.013 84 R CB -0.018 30.498 30.300 0.359 0.000 0.931 84 R HN 0.161 nan 8.270 nan 0.000 0.465 85 I N -0.505 120.200 120.570 0.225 0.000 2.429 85 I HA -0.014 4.156 4.170 0.000 0.000 0.247 85 I C 0.339 176.291 176.117 -0.275 0.000 1.099 85 I CA 1.169 62.501 61.300 0.054 0.000 1.422 85 I CB -0.203 37.939 38.000 0.236 0.000 1.112 85 I HN -0.092 nan 8.210 nan 0.000 0.430 86 F N 1.402 121.501 119.950 0.248 0.000 2.686 86 F HA 0.382 4.909 4.527 0.000 0.000 0.365 86 F C -1.746 174.087 175.800 0.054 0.000 1.196 86 F CA -2.075 56.032 58.000 0.177 0.000 1.198 86 F CB 0.668 39.829 39.000 0.268 0.000 1.454 86 F HN -0.169 nan 8.300 nan 0.000 0.539 87 P HA -0.235 nan 4.420 nan 0.000 0.217 87 P C 1.471 178.779 177.300 0.013 0.000 1.148 87 P CA 1.533 64.669 63.100 0.060 0.000 0.834 87 P CB 0.331 32.062 31.700 0.051 0.000 0.783 88 N N -2.110 116.620 118.700 0.049 0.000 2.409 88 N HA 0.011 4.751 4.740 0.000 0.000 0.174 88 N C 1.378 176.838 175.510 -0.083 0.000 1.037 88 N CA 1.519 54.565 53.050 -0.007 0.000 0.898 88 N CB -0.169 38.338 38.487 0.032 0.000 1.010 88 N HN 0.118 nan 8.380 nan 0.000 0.445 89 G N -0.579 108.202 108.800 -0.031 0.000 2.308 89 G HA2 -0.253 3.707 3.960 0.000 0.000 0.221 89 G HA3 -0.253 3.707 3.960 0.000 0.000 0.221 89 G C 0.832 175.723 174.900 -0.015 0.000 1.032 89 G CA 0.477 45.476 45.100 -0.167 0.000 0.623 89 G HN 0.427 nan 8.290 nan 0.000 0.506 90 D N 0.455 120.834 120.400 -0.035 0.000 2.482 90 D HA 0.296 4.936 4.640 0.000 0.000 0.251 90 D C 2.046 178.326 176.300 -0.033 0.000 1.073 90 D CA 1.316 55.268 54.000 -0.080 0.000 0.892 90 D CB -0.215 40.549 40.800 -0.059 0.000 1.202 90 D HN 0.562 nan 8.370 nan 0.000 0.496 91 G N 1.116 109.968 108.800 0.086 0.000 2.313 91 G HA2 -0.004 3.956 3.960 0.000 0.000 0.283 91 G HA3 -0.004 3.956 3.960 0.000 0.000 0.283 91 G C 0.402 175.475 174.900 0.289 0.000 1.476 91 G CA -0.101 45.088 45.100 0.148 0.000 1.054 91 G HN 0.154 nan 8.290 nan 0.000 0.550 92 E N -0.502 119.859 120.200 0.268 0.000 2.318 92 E HA 0.305 4.656 4.350 0.000 0.000 0.265 92 E C -0.232 176.534 176.600 0.275 0.000 1.069 92 E CA -0.718 55.855 56.400 0.288 0.000 0.893 92 E CB 1.295 31.086 29.700 0.151 0.000 1.076 92 E HN 0.123 nan 8.360 nan 0.000 0.414 93 V N 2.076 122.076 119.914 0.143 0.000 2.740 93 V HA -0.011 4.109 4.120 0.000 0.000 0.303 93 V C 0.617 176.645 176.094 -0.110 0.000 1.054 93 V CA -0.478 61.671 62.300 -0.251 0.000 1.106 93 V CB 0.163 31.884 31.823 -0.170 0.000 0.957 93 V HN 0.660 nan 8.190 nan 0.000 0.486 94 N N 3.070 121.682 118.700 -0.147 0.000 2.500 94 N HA 0.132 4.872 4.740 0.000 0.000 0.236 94 N C 0.719 176.242 175.510 0.023 0.000 1.022 94 N CA -0.310 52.729 53.050 -0.019 0.000 0.935 94 N CB 1.457 39.952 38.487 0.013 0.000 1.147 94 N HN 0.697 nan 8.380 nan 0.000 0.512 95 Q N 2.461 122.287 119.800 0.042 0.000 2.226 95 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 95 Q C 1.101 177.171 176.000 0.117 0.000 0.975 95 Q CA 1.640 57.488 55.803 0.076 0.000 0.866 95 Q CB 0.125 28.898 28.738 0.058 0.000 0.915 95 Q HN 0.697 nan 8.270 nan 0.000 0.440 96 E N -1.361 118.905 120.200 0.110 0.000 2.077 96 E HA -0.092 4.258 4.350 0.000 0.000 0.193 96 E C 1.710 178.429 176.600 0.198 0.000 0.989 96 E CA 1.329 57.812 56.400 0.139 0.000 0.800 96 E CB -0.605 29.166 29.700 0.118 0.000 0.746 96 E HN 0.533 nan 8.360 nan 0.000 0.452 97 G N 0.423 109.346 108.800 0.205 0.000 2.421 97 G HA2 -0.252 3.709 3.960 0.000 0.000 0.216 97 G HA3 -0.252 3.709 3.960 0.000 0.000 0.216 97 G C 1.510 176.648 174.900 0.397 0.000 1.171 97 G CA 0.746 46.025 45.100 0.298 0.000 0.775 97 G HN 0.194 nan 8.290 nan 0.000 0.543 98 L N 0.493 121.926 121.223 0.351 0.000 2.083 98 L HA -0.083 4.257 4.340 0.000 0.000 0.209 98 L C 2.550 179.694 176.870 0.456 0.000 1.083 98 L CA 1.168 56.269 54.840 0.434 0.000 0.752 98 L CB -0.372 41.880 42.059 0.323 0.000 0.899 98 L HN 0.121 nan 8.230 nan 0.000 0.433 99 D N -0.855 119.748 120.400 0.339 0.000 2.117 99 D HA -0.247 4.393 4.640 0.000 0.000 0.197 99 D C 1.863 178.266 176.300 0.171 0.000 0.987 99 D CA 1.255 55.422 54.000 0.278 0.000 0.829 99 D CB -0.272 40.629 40.800 0.168 0.000 0.961 99 D HN 0.306 nan 8.370 nan 0.000 0.460 100 Y N 0.982 121.252 120.300 -0.051 0.000 2.097 100 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 100 Y C 1.985 177.634 175.900 -0.418 0.000 1.152 100 Y CA 1.501 59.381 58.100 -0.367 0.000 1.136 100 Y CB -0.913 37.232 38.460 -0.525 0.000 0.975 100 Y HN -0.025 nan 8.280 nan 0.000 0.498 101 Y N -0.643 119.492 120.300 -0.275 0.000 2.421 101 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 101 Y C 2.489 178.292 175.900 -0.162 0.000 1.136 101 Y CA 1.765 59.624 58.100 -0.401 0.000 1.255 101 Y CB -0.884 37.439 38.460 -0.228 0.000 0.991 101 Y HN 0.354 nan 8.280 nan 0.000 0.552 102 H N -1.045 118.173 119.070 0.248 0.000 2.395 102 H HA -0.014 4.542 4.556 0.000 0.000 0.299 102 H C 2.208 177.539 175.328 0.005 0.000 1.070 102 H CA 1.096 57.290 56.048 0.243 0.000 1.356 102 H CB 0.144 29.973 29.762 0.112 0.000 1.401 102 H HN 0.132 nan 8.280 nan 0.000 0.524 103 R N -0.031 120.443 120.500 -0.043 0.000 2.073 103 R HA -0.110 4.231 4.340 0.000 0.000 0.234 103 R C 2.225 178.361 176.300 -0.274 0.000 1.134 103 R CA 1.424 57.434 56.100 -0.150 0.000 0.952 103 R CB -0.385 29.761 30.300 -0.257 0.000 0.850 103 R HN 0.149 nan 8.270 nan 0.000 0.433 104 V N 0.585 120.144 119.914 -0.593 0.000 2.237 104 V HA -0.226 3.894 4.120 0.000 0.000 0.245 104 V C 2.423 178.354 176.094 -0.273 0.000 1.046 104 V CA 1.748 63.717 62.300 -0.552 0.000 1.007 104 V CB -0.476 30.845 31.823 -0.836 0.000 0.638 104 V HN 0.112 nan 8.190 nan 0.000 0.445 105 V N 0.396 120.181 119.914 -0.215 0.000 2.332 105 V HA -0.287 3.833 4.120 0.000 0.000 0.248 105 V C 2.313 178.423 176.094 0.027 0.000 1.055 105 V CA 2.305 64.567 62.300 -0.064 0.000 1.038 105 V CB -0.795 31.067 31.823 0.065 0.000 0.651 105 V HN 0.569 nan 8.190 nan 0.000 0.450 106 D N -0.316 120.122 120.400 0.063 0.000 2.117 106 D HA -0.140 4.500 4.640 0.000 0.000 0.197 106 D C 1.963 178.290 176.300 0.044 0.000 0.987 106 D CA 0.984 55.027 54.000 0.073 0.000 0.829 106 D CB -0.311 40.539 40.800 0.084 0.000 0.961 106 D HN 0.263 nan 8.370 nan 0.000 0.460 107 L N 0.686 121.926 121.223 0.030 0.000 2.046 107 L HA -0.094 4.247 4.340 0.000 0.000 0.208 107 L C 2.293 179.174 176.870 0.017 0.000 1.077 107 L CA 1.261 56.123 54.840 0.037 0.000 0.747 107 L CB -0.787 41.318 42.059 0.076 0.000 0.896 107 L HN 0.049 nan 8.230 nan 0.000 0.432 108 L N -0.764 120.459 121.223 -0.001 0.000 1.989 108 L HA -0.262 4.078 4.340 0.000 0.000 0.211 108 L C 2.353 179.245 176.870 0.036 0.000 1.071 108 L CA 1.412 56.259 54.840 0.012 0.000 0.749 108 L CB -0.803 41.272 42.059 0.027 0.000 0.890 108 L HN 0.343 nan 8.230 nan 0.000 0.431 109 N N -0.010 118.716 118.700 0.044 0.000 2.104 109 N HA -0.196 4.545 4.740 0.000 0.000 0.190 109 N C 1.458 176.992 175.510 0.041 0.000 1.024 109 N CA 1.461 54.541 53.050 0.050 0.000 0.853 109 N CB -0.437 38.084 38.487 0.057 0.000 1.008 109 N HN 0.313 nan 8.380 nan 0.000 0.424 110 D N 0.642 121.063 120.400 0.036 0.000 2.178 110 D HA -0.063 4.577 4.640 0.000 0.000 0.201 110 D C 0.840 177.156 176.300 0.026 0.000 0.980 110 D CA 0.770 54.788 54.000 0.030 0.000 0.842 110 D CB -0.276 40.541 40.800 0.028 0.000 0.948 110 D HN 0.284 nan 8.370 nan 0.000 0.472 111 N N -0.183 118.532 118.700 0.024 0.000 2.314 111 N HA 0.085 4.826 4.740 0.000 0.000 0.200 111 N C 0.933 176.460 175.510 0.028 0.000 1.135 111 N CA 0.481 53.543 53.050 0.020 0.000 0.835 111 N CB 1.099 39.590 38.487 0.008 0.000 0.989 111 N HN 0.131 nan 8.380 nan 0.000 0.478 112 G N 1.449 110.272 108.800 0.037 0.000 2.203 112 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 112 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 112 G C 0.023 174.960 174.900 0.061 0.000 1.012 112 G CA 0.071 45.199 45.100 0.047 0.000 0.749 112 G HN 0.360 nan 8.290 nan 0.000 0.512 113 I N 0.677 121.286 120.570 0.065 0.000 2.339 113 I HA 0.281 4.451 4.170 0.000 0.000 0.290 113 I C 0.369 176.557 176.117 0.119 0.000 0.994 113 I CA -0.668 60.688 61.300 0.092 0.000 1.191 113 I CB 1.268 39.317 38.000 0.082 0.000 1.343 113 I HN 0.097 nan 8.210 nan 0.000 0.458 114 E N 7.958 128.243 120.200 0.142 0.000 2.257 114 E HA 0.201 4.551 4.350 0.000 0.000 0.278 114 E C -2.334 174.388 176.600 0.204 0.000 1.049 114 E CA -1.727 54.770 56.400 0.163 0.000 0.876 114 E CB 0.317 30.132 29.700 0.191 0.000 1.035 114 E HN 0.264 nan 8.360 nan 0.000 0.419 115 P HA 0.006 nan 4.420 nan 0.000 0.271 115 P C -1.082 176.298 177.300 0.134 0.000 1.216 115 P CA 0.059 63.315 63.100 0.258 0.000 0.776 115 P CB 0.323 32.150 31.700 0.212 0.000 0.881 116 F N 3.545 123.465 119.950 -0.051 0.000 2.532 116 F HA 0.318 4.845 4.527 0.000 0.000 0.365 116 F C -0.465 175.031 175.800 -0.507 0.000 1.112 116 F CA -0.864 56.996 58.000 -0.233 0.000 1.082 116 F CB 0.453 39.321 39.000 -0.219 0.000 1.319 116 F HN 0.257 nan 8.300 nan 0.000 0.457 117 C N 4.408 123.358 119.300 -0.584 0.000 2.482 117 C HA 0.560 5.020 4.460 0.000 0.000 0.378 117 C C 0.321 175.070 174.990 -0.401 0.000 1.284 117 C CA 0.075 58.580 59.018 -0.855 0.000 1.826 117 C CB -0.784 26.377 27.740 -0.966 0.000 2.473 117 C HN 0.833 nan 8.230 nan 0.000 0.562 118 T N 8.373 122.685 114.554 -0.403 0.000 2.781 118 T HA 0.239 4.589 4.350 0.000 0.000 0.305 118 T C 1.311 175.971 174.700 -0.066 0.000 1.001 118 T CA -0.292 61.744 62.100 -0.108 0.000 0.950 118 T CB 0.894 69.754 68.868 -0.013 0.000 0.955 118 T HN 0.633 nan 8.240 nan 0.000 0.471 119 L N 1.991 123.222 121.223 0.013 0.000 2.017 119 L HA 0.024 4.364 4.340 0.000 0.000 0.208 119 L C 0.536 177.617 176.870 0.351 0.000 1.073 119 L CA 1.275 56.137 54.840 0.036 0.000 0.745 119 L CB -0.124 41.873 42.059 -0.103 0.000 0.894 119 L HN 0.581 nan 8.230 nan 0.000 0.432 120 Y N -0.450 119.946 120.300 0.160 0.000 2.345 120 Y HA 0.297 4.847 4.550 0.000 0.000 0.331 120 Y C -0.172 175.895 175.900 0.279 0.000 0.959 120 Y CA -0.821 57.452 58.100 0.289 0.000 1.204 120 Y CB 0.467 38.970 38.460 0.072 0.000 1.135 120 Y HN -0.006 nan 8.280 nan 0.000 0.477 121 H N 7.128 126.096 119.070 -0.170 0.000 2.471 121 H HA 0.145 4.701 4.556 0.000 0.000 0.234 121 H C -0.717 174.415 175.328 -0.326 0.000 1.388 121 H CA -0.406 55.485 56.048 -0.262 0.000 1.198 121 H CB -0.199 29.440 29.762 -0.204 0.000 1.714 121 H HN 0.991 nan 8.280 nan 0.000 0.536 122 W N -0.208 120.787 121.300 -0.508 0.000 1.446 122 W HA -0.236 4.425 4.660 0.000 0.000 0.238 122 W C 0.070 176.620 176.519 0.052 0.000 0.976 122 W CA 0.814 58.045 57.345 -0.189 0.000 0.404 122 W CB -2.242 27.200 29.460 -0.030 0.000 1.980 122 W HN 0.513 nan 8.180 nan 0.000 1.274 123 D N 1.380 121.891 120.400 0.185 0.000 2.713 123 D HA 0.394 5.034 4.640 0.000 0.000 0.229 123 D C 0.256 176.718 176.300 0.269 0.000 1.136 123 D CA -0.206 53.959 54.000 0.274 0.000 1.010 123 D CB -0.484 40.473 40.800 0.262 0.000 1.084 123 D HN 0.084 nan 8.370 nan 0.000 0.495 124 L N 1.072 122.499 121.223 0.339 0.000 2.455 124 L HA 0.295 4.635 4.340 0.000 0.000 0.272 124 L C -2.416 174.356 176.870 -0.164 0.000 1.174 124 L CA -1.589 53.352 54.840 0.168 0.000 0.869 124 L CB 0.414 42.609 42.059 0.228 0.000 1.130 124 L HN 0.003 nan 8.230 nan 0.000 0.474 125 P HA -0.003 nan 4.420 nan 0.000 0.264 125 P C -0.194 176.943 177.300 -0.272 0.000 1.193 125 P CA 0.071 62.940 63.100 -0.386 0.000 0.763 125 P CB 0.700 32.040 31.700 -0.600 0.000 0.810 126 Q N 5.050 124.758 119.800 -0.154 0.000 2.152 126 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 126 Q C 1.941 177.864 176.000 -0.128 0.000 0.985 126 Q CA 2.521 58.257 55.803 -0.112 0.000 0.863 126 Q CB -1.169 27.536 28.738 -0.055 0.000 0.904 126 Q HN 0.512 nan 8.270 nan 0.000 0.422 127 A N 0.123 122.860 122.820 -0.137 0.000 1.892 127 A HA -0.205 4.116 4.320 0.000 0.000 0.218 127 A C 2.125 179.616 177.584 -0.154 0.000 1.188 127 A CA 1.780 53.742 52.037 -0.125 0.000 0.631 127 A CB -0.899 18.031 19.000 -0.116 0.000 0.822 127 A HN 0.475 nan 8.150 nan 0.000 0.447 128 L N -1.381 119.704 121.223 -0.230 0.000 2.093 128 L HA -0.192 4.148 4.340 0.000 0.000 0.208 128 L C 2.806 179.546 176.870 -0.217 0.000 1.085 128 L CA 1.551 56.237 54.840 -0.258 0.000 0.755 128 L CB -0.463 41.351 42.059 -0.408 0.000 0.904 128 L HN 0.471 nan 8.230 nan 0.000 0.435 129 Q N 0.370 120.052 119.800 -0.197 0.000 2.167 129 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 129 Q C 1.677 177.613 176.000 -0.107 0.000 0.970 129 Q CA 1.551 57.267 55.803 -0.145 0.000 0.855 129 Q CB -0.084 28.581 28.738 -0.121 0.000 0.911 129 Q HN 0.372 nan 8.270 nan 0.000 0.438 130 D N -0.306 120.034 120.400 -0.100 0.000 2.144 130 D HA -0.114 4.527 4.640 0.000 0.000 0.199 130 D C 1.052 177.309 176.300 -0.071 0.000 0.984 130 D CA 1.467 55.423 54.000 -0.074 0.000 0.834 130 D CB -0.209 40.552 40.800 -0.066 0.000 0.955 130 D HN 0.407 nan 8.370 nan 0.000 0.465 131 A N -0.674 122.094 122.820 -0.087 0.000 2.259 131 A HA 0.435 4.756 4.320 0.000 0.000 0.208 131 A C 1.683 179.224 177.584 -0.073 0.000 1.201 131 A CA 1.120 53.111 52.037 -0.077 0.000 0.824 131 A CB 0.003 18.950 19.000 -0.087 0.000 0.838 131 A HN 0.284 nan 8.150 nan 0.000 0.485 132 G N -2.881 105.873 108.800 -0.077 0.000 2.255 132 G HA2 0.234 4.194 3.960 0.000 0.000 0.196 132 G HA3 0.234 4.194 3.960 0.000 0.000 0.196 132 G C 1.472 176.333 174.900 -0.066 0.000 0.998 132 G CA 0.532 45.597 45.100 -0.058 0.000 0.656 132 G HN 2.111 nan 8.290 nan 0.000 0.490 133 G N -0.322 108.402 108.800 -0.128 0.000 2.566 133 G HA2 -0.327 3.634 3.960 0.000 0.000 0.280 133 G HA3 -0.327 3.634 3.960 0.000 0.000 0.280 133 G C 0.842 175.640 174.900 -0.169 0.000 1.225 133 G CA 0.921 45.902 45.100 -0.198 0.000 0.966 133 G HN 1.037 nan 8.290 nan 0.000 0.560 134 W N 1.521 122.827 121.300 0.010 0.000 2.721 134 W HA 0.252 4.912 4.660 0.000 0.000 0.245 134 W C 2.576 179.178 176.519 0.139 0.000 1.276 134 W CA 0.599 57.970 57.345 0.043 0.000 1.342 134 W CB -0.158 29.281 29.460 -0.036 0.000 1.135 134 W HN 0.714 nan 8.180 nan 0.000 0.654 135 G N -0.389 108.561 108.800 0.250 0.000 2.572 135 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 135 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 135 G C 0.453 175.512 174.900 0.265 0.000 1.133 135 G CA 0.049 45.287 45.100 0.230 0.000 0.791 135 G HN -0.005 nan 8.290 nan 0.000 0.538 136 N N 0.197 118.969 118.700 0.121 0.000 2.424 136 N HA 0.209 4.949 4.740 0.000 0.000 0.271 136 N C 1.189 176.618 175.510 -0.134 0.000 0.985 136 N CA -0.576 52.466 53.050 -0.014 0.000 0.921 136 N CB 1.093 39.552 38.487 -0.048 0.000 1.149 136 N HN 0.026 nan 8.380 nan 0.000 0.492 137 R N 1.965 122.294 120.500 -0.285 0.000 2.303 137 R HA -0.044 4.297 4.340 0.000 0.000 0.225 137 R C 1.570 177.791 176.300 -0.132 0.000 1.114 137 R CA 0.712 56.614 56.100 -0.330 0.000 1.007 137 R CB 0.152 30.271 30.300 -0.301 0.000 0.861 137 R HN 0.519 nan 8.270 nan 0.000 0.471 138 R N 0.195 120.635 120.500 -0.100 0.000 2.148 138 R HA -0.075 4.266 4.340 0.000 0.000 0.227 138 R C 1.451 177.715 176.300 -0.060 0.000 1.103 138 R CA 1.384 57.445 56.100 -0.066 0.000 0.983 138 R CB -0.004 30.256 30.300 -0.066 0.000 0.874 138 R HN 0.157 nan 8.270 nan 0.000 0.451 139 T N 1.126 115.614 114.554 -0.110 0.000 2.833 139 T HA -0.076 4.275 4.350 0.000 0.000 0.269 139 T C 1.775 176.461 174.700 -0.023 0.000 1.054 139 T CA 0.983 62.970 62.100 -0.189 0.000 1.135 139 T CB -0.060 68.515 68.868 -0.489 0.000 0.869 139 T HN 0.209 nan 8.240 nan 0.000 0.466 140 I N 1.090 121.718 120.570 0.097 0.000 2.208 140 I HA -0.244 3.926 4.170 0.000 0.000 0.245 140 I C 2.755 179.014 176.117 0.237 0.000 1.097 140 I CA 1.451 62.918 61.300 0.278 0.000 1.363 140 I CB -0.415 37.688 38.000 0.172 0.000 1.051 140 I HN 0.322 nan 8.210 nan 0.000 0.413 141 Q N 0.511 120.380 119.800 0.115 0.000 2.083 141 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 141 Q C 2.516 178.560 176.000 0.073 0.000 0.969 141 Q CA 1.471 57.318 55.803 0.074 0.000 0.838 141 Q CB -0.239 28.512 28.738 0.021 0.000 0.900 141 Q HN 0.563 nan 8.270 nan 0.000 0.436 142 A N 0.748 123.629 122.820 0.102 0.000 1.908 142 A HA -0.217 4.104 4.320 0.000 0.000 0.218 142 A C 1.873 179.597 177.584 0.233 0.000 1.181 142 A CA 1.264 53.395 52.037 0.157 0.000 0.627 142 A CB -0.814 18.317 19.000 0.218 0.000 0.818 142 A HN 0.438 nan 8.150 nan 0.000 0.445 143 F N 0.724 120.774 119.950 0.168 0.000 2.102 143 F HA -0.153 4.375 4.527 0.000 0.000 0.298 143 F C 2.256 178.018 175.800 -0.064 0.000 1.105 143 F CA 1.971 59.946 58.000 -0.043 0.000 1.239 143 F CB -0.256 38.891 39.000 0.244 0.000 0.991 143 F HN 0.028 nan 8.300 nan 0.000 0.474 144 V N 0.600 120.540 119.914 0.043 0.000 2.392 144 V HA -0.346 3.775 4.120 0.000 0.000 0.249 144 V C 2.403 178.367 176.094 -0.216 0.000 1.059 144 V CA 2.238 64.493 62.300 -0.076 0.000 1.051 144 V CB -0.962 30.890 31.823 0.048 0.000 0.658 144 V HN 0.491 nan 8.190 nan 0.000 0.455 145 Q N -0.600 119.097 119.800 -0.172 0.000 2.050 145 Q HA -0.248 4.093 4.340 0.000 0.000 0.202 145 Q C 2.242 178.132 176.000 -0.182 0.000 0.980 145 Q CA 2.132 57.822 55.803 -0.188 0.000 0.840 145 Q CB -0.248 28.330 28.738 -0.266 0.000 0.898 145 Q HN 0.581 nan 8.270 nan 0.000 0.424 146 F N 1.085 120.761 119.950 -0.457 0.000 2.069 146 F HA -0.204 4.323 4.527 0.000 0.000 0.298 146 F C 2.065 177.518 175.800 -0.578 0.000 1.113 146 F CA 1.662 59.401 58.000 -0.436 0.000 1.214 146 F CB -1.036 37.331 39.000 -1.055 0.000 0.978 146 F HN 0.155 nan 8.300 nan 0.000 0.474 147 A N 0.216 122.356 122.820 -1.133 0.000 1.865 147 A HA -0.243 4.078 4.320 0.000 0.000 0.217 147 A C 2.166 178.944 177.584 -1.343 0.000 1.191 147 A CA 1.998 53.181 52.037 -1.425 0.000 0.623 147 A CB -1.086 17.217 19.000 -1.162 0.000 0.826 147 A HN 0.588 nan 8.150 nan 0.000 0.444 148 E N -0.908 118.877 120.200 -0.691 0.000 2.058 148 E HA -0.160 4.190 4.350 0.000 0.000 0.194 148 E C 2.143 178.627 176.600 -0.194 0.000 0.997 148 E CA 1.700 57.907 56.400 -0.321 0.000 0.801 148 E CB -0.453 29.172 29.700 -0.125 0.000 0.746 148 E HN 0.625 nan 8.360 nan 0.000 0.450 149 T N 1.291 115.777 114.554 -0.114 0.000 2.665 149 T HA -0.197 4.153 4.350 0.000 0.000 0.268 149 T C 1.823 176.546 174.700 0.037 0.000 1.035 149 T CA 1.404 63.536 62.100 0.054 0.000 1.151 149 T CB -0.086 68.942 68.868 0.266 0.000 0.862 149 T HN 0.095 nan 8.240 nan 0.000 0.438 150 M N 0.255 119.787 119.600 -0.113 0.000 2.132 150 M HA 0.055 4.535 4.480 0.000 0.000 0.263 150 M C 2.080 178.570 176.300 0.317 0.000 1.065 150 M CA 1.316 56.682 55.300 0.111 0.000 1.122 150 M CB -1.384 31.112 32.600 -0.173 0.000 1.365 150 M HN 0.200 nan 8.290 nan 0.000 0.411 151 F N 0.984 120.881 119.950 -0.088 0.000 2.126 151 F HA -0.148 4.379 4.527 0.000 0.000 0.299 151 F C 2.585 178.384 175.800 -0.002 0.000 1.096 151 F CA 1.211 59.073 58.000 -0.230 0.000 1.255 151 F CB -1.201 37.579 39.000 -0.367 0.000 0.997 151 F HN 0.218 nan 8.300 nan 0.000 0.479 152 R N -0.242 120.365 120.500 0.180 0.000 2.075 152 R HA -0.073 4.267 4.340 0.000 0.000 0.226 152 R C 2.068 178.445 176.300 0.129 0.000 1.114 152 R CA 0.938 57.099 56.100 0.102 0.000 0.972 152 R CB -0.375 29.949 30.300 0.040 0.000 0.869 152 R HN 0.137 nan 8.270 nan 0.000 0.437 153 E N 0.347 120.622 120.200 0.124 0.000 2.077 153 E HA -0.126 4.224 4.350 0.000 0.000 0.193 153 E C 1.012 177.504 176.600 -0.180 0.000 0.989 153 E CA 1.282 57.664 56.400 -0.031 0.000 0.800 153 E CB 0.047 29.692 29.700 -0.092 0.000 0.746 153 E HN 0.274 nan 8.360 nan 0.000 0.452 154 F N -0.226 119.913 119.950 0.316 0.000 2.684 154 F HA 0.139 4.667 4.527 0.000 0.000 0.298 154 F C 1.610 177.636 175.800 0.378 0.000 1.120 154 F CA -0.345 57.849 58.000 0.323 0.000 1.332 154 F CB -0.295 38.863 39.000 0.263 0.000 0.986 154 F HN 0.114 nan 8.300 nan 0.000 0.524 155 H N 0.847 120.110 119.070 0.322 0.000 2.699 155 H HA -0.257 4.299 4.556 0.000 0.000 0.288 155 H C 2.085 177.544 175.328 0.217 0.000 1.055 155 H CA 1.832 58.017 56.048 0.229 0.000 1.125 155 H CB -0.448 29.363 29.762 0.082 0.000 1.520 155 H HN 0.352 nan 8.280 nan 0.000 0.747 156 G N -0.523 108.117 108.800 -0.268 0.000 3.155 156 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 156 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 156 G C 1.270 176.145 174.900 -0.042 0.000 1.196 156 G CA -0.005 44.929 45.100 -0.277 0.000 0.846 156 G HN 0.466 nan 8.290 nan 0.000 0.516 157 K N -0.659 119.791 120.400 0.082 0.000 2.276 157 K HA 0.292 4.612 4.320 0.000 0.000 0.198 157 K C 0.372 177.006 176.600 0.057 0.000 1.052 157 K CA 0.315 56.673 56.287 0.118 0.000 0.984 157 K CB 0.678 33.332 32.500 0.256 0.000 0.836 157 K HN 0.255 nan 8.250 nan 0.000 0.490 158 I N 1.468 122.049 120.570 0.019 0.000 2.474 158 I HA 0.131 4.301 4.170 0.000 0.000 0.294 158 I C 0.345 176.335 176.117 -0.211 0.000 1.005 158 I CA -0.497 60.657 61.300 -0.244 0.000 1.113 158 I CB 1.986 39.537 38.000 -0.748 0.000 1.289 158 I HN -0.021 nan 8.210 nan 0.000 0.436 159 Q N 3.958 123.549 119.800 -0.348 0.000 2.189 159 Q HA 0.279 4.619 4.340 0.000 0.000 0.223 159 Q C -0.485 175.032 176.000 -0.805 0.000 0.828 159 Q CA 0.262 55.818 55.803 -0.412 0.000 0.967 159 Q CB 1.036 29.500 28.738 -0.457 0.000 1.139 159 Q HN 0.571 nan 8.270 nan 0.000 0.497 160 H N -1.043 117.656 119.070 -0.618 0.000 2.782 160 H HA 0.330 4.886 4.556 0.000 0.000 0.347 160 H C -1.181 173.588 175.328 -0.932 0.000 1.038 160 H CA -0.474 55.039 56.048 -0.892 0.000 1.255 160 H CB 0.851 29.557 29.762 -1.760 0.000 1.623 160 H HN -0.042 nan 8.280 nan 0.000 0.525 161 W N 2.678 123.704 121.300 -0.457 0.000 2.936 161 W HA 0.623 5.284 4.660 0.000 0.000 0.338 161 W C -0.907 175.495 176.519 -0.195 0.000 1.121 161 W CA -0.620 56.554 57.345 -0.284 0.000 1.209 161 W CB 1.696 31.009 29.460 -0.246 0.000 1.420 161 W HN 0.250 nan 8.180 nan 0.000 0.516 162 L N 1.868 123.192 121.223 0.169 0.000 2.408 162 L HA 0.417 4.757 4.340 0.000 0.000 0.268 162 L C 1.164 178.124 176.870 0.149 0.000 0.986 162 L CA -0.653 54.279 54.840 0.153 0.000 0.820 162 L CB 2.454 44.610 42.059 0.162 0.000 1.303 162 L HN 0.719 nan 8.230 nan 0.000 0.411 163 T N -0.653 114.002 114.554 0.168 0.000 2.684 163 T HA 0.124 4.474 4.350 0.000 0.000 0.253 163 T C 0.376 174.950 174.700 -0.211 0.000 1.057 163 T CA 0.899 63.056 62.100 0.095 0.000 1.162 163 T CB -0.090 68.986 68.868 0.347 0.000 0.868 163 T HN 0.131 nan 8.240 nan 0.000 0.409 164 F N 1.584 121.594 119.950 0.100 0.000 2.522 164 F HA 0.526 5.053 4.527 0.000 0.000 0.324 164 F C 0.184 176.009 175.800 0.042 0.000 1.077 164 F CA -1.480 56.560 58.000 0.067 0.000 0.944 164 F CB 1.537 40.451 39.000 -0.145 0.000 1.175 164 F HN 0.177 nan 8.300 nan 0.000 0.468 165 N N 2.262 121.097 118.700 0.225 0.000 2.443 165 N HA 0.167 4.907 4.740 0.000 0.000 0.269 165 N C -1.215 174.395 175.510 0.166 0.000 0.985 165 N CA -0.122 52.955 53.050 0.044 0.000 0.921 165 N CB 0.924 39.231 38.487 -0.300 0.000 1.195 165 N HN 0.808 nan 8.380 nan 0.000 0.492 166 E N 1.590 121.862 120.200 0.120 0.000 2.313 166 E HA -0.139 4.212 4.350 0.000 0.000 0.190 166 E C -2.041 174.543 176.600 -0.026 0.000 1.406 166 E CA -0.193 56.291 56.400 0.140 0.000 0.668 166 E CB -0.793 29.101 29.700 0.324 0.000 1.135 166 E HN 0.582 nan 8.360 nan 0.000 0.375 167 P HA -0.196 nan 4.420 nan 0.000 0.217 167 P C 1.171 178.115 177.300 -0.593 0.000 1.148 167 P CA 1.240 63.903 63.100 -0.729 0.000 0.828 167 P CB -0.002 30.776 31.700 -1.537 0.000 0.783 168 W N -0.291 120.750 121.300 -0.432 0.000 2.358 168 W HA -0.227 4.433 4.660 0.000 0.000 0.303 168 W C 2.053 178.499 176.519 -0.122 0.000 1.208 168 W CA 1.417 58.755 57.345 -0.013 0.000 1.274 168 W CB -0.964 28.363 29.460 -0.221 0.000 1.138 168 W HN -0.071 nan 8.180 nan 0.000 0.515 169 C N 0.070 119.296 119.300 -0.124 0.000 2.446 169 C HA -0.148 4.312 4.460 0.000 0.000 0.277 169 C C 2.682 177.260 174.990 -0.687 0.000 1.275 169 C CA 1.115 59.864 59.018 -0.450 0.000 1.727 169 C CB -1.457 26.041 27.740 -0.402 0.000 2.010 169 C HN 0.340 nan 8.230 nan 0.000 0.486 170 I N 1.317 121.509 120.570 -0.630 0.000 2.208 170 I HA -0.230 3.940 4.170 0.000 0.000 0.245 170 I C 2.637 178.448 176.117 -0.510 0.000 1.097 170 I CA 1.835 62.802 61.300 -0.555 0.000 1.363 170 I CB -0.474 37.307 38.000 -0.364 0.000 1.051 170 I HN 0.337 nan 8.210 nan 0.000 0.413 171 A N 0.464 122.951 122.820 -0.556 0.000 1.859 171 A HA 0.009 4.329 4.320 0.000 0.000 0.212 171 A C 1.949 178.994 177.584 -0.898 0.000 1.238 171 A CA 0.809 52.431 52.037 -0.693 0.000 0.613 171 A CB -0.898 17.676 19.000 -0.711 0.000 0.904 171 A HN 0.236 nan 8.150 nan 0.000 0.457 172 F N -0.553 118.973 119.950 -0.707 0.000 2.149 172 F HA 0.037 4.564 4.527 0.000 0.000 0.294 172 F C 2.038 177.322 175.800 -0.860 0.000 1.095 172 F CA 1.025 58.522 58.000 -0.839 0.000 1.276 172 F CB -0.561 37.856 39.000 -0.971 0.000 1.023 172 F HN 0.223 nan 8.300 nan 0.000 0.480 173 L N -0.433 120.226 121.223 -0.940 0.000 2.056 173 L HA -0.141 4.199 4.340 0.000 0.000 0.207 173 L C 2.267 178.848 176.870 -0.481 0.000 1.078 173 L CA 1.744 56.178 54.840 -0.677 0.000 0.749 173 L CB -0.892 40.752 42.059 -0.690 0.000 0.901 173 L HN -0.016 nan 8.230 nan 0.000 0.433 174 S N -0.291 115.101 115.700 -0.513 0.000 2.377 174 S HA -0.004 4.466 4.470 0.000 0.000 0.223 174 S C 1.560 175.929 174.600 -0.385 0.000 1.030 174 S CA 1.190 59.128 58.200 -0.436 0.000 0.970 174 S CB -0.243 62.685 63.200 -0.453 0.000 0.830 174 S HN 0.556 nan 8.310 nan 0.000 0.473 175 N N -0.209 118.244 118.700 -0.412 0.000 2.250 175 N HA 0.219 4.960 4.740 0.000 0.000 0.190 175 N C 1.308 176.605 175.510 -0.355 0.000 1.116 175 N CA 0.280 53.116 53.050 -0.358 0.000 0.881 175 N CB 0.339 38.608 38.487 -0.364 0.000 1.006 175 N HN 0.287 nan 8.380 nan 0.000 0.491 176 M N 0.234 119.592 119.600 -0.403 0.000 2.858 176 M HA 0.263 4.743 4.480 0.000 0.000 0.255 176 M C 1.257 177.358 176.300 -0.331 0.000 1.336 176 M CA 1.176 56.222 55.300 -0.422 0.000 1.220 176 M CB -0.015 32.234 32.600 -0.585 0.000 1.252 176 M HN -0.116 nan 8.290 nan 0.000 0.538 177 L N -0.422 120.634 121.223 -0.277 0.000 2.477 177 L HA 0.355 4.695 4.340 0.000 0.000 0.220 177 L C 1.316 178.123 176.870 -0.106 0.000 1.106 177 L CA 0.491 55.241 54.840 -0.149 0.000 0.851 177 L CB -0.629 41.381 42.059 -0.081 0.000 0.994 177 L HN 0.617 nan 8.230 nan 0.000 0.462 178 G N 0.257 108.966 108.800 -0.153 0.000 2.187 178 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 178 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 178 G C 0.778 175.684 174.900 0.010 0.000 1.000 178 G CA 0.542 45.586 45.100 -0.092 0.000 0.718 178 G HN 0.198 nan 8.290 nan 0.000 0.519 179 V N -0.775 119.131 119.914 -0.013 0.000 2.788 179 V HA 0.120 4.240 4.120 0.000 0.000 0.251 179 V C 1.313 177.580 176.094 0.289 0.000 1.068 179 V CA 1.631 64.018 62.300 0.145 0.000 1.090 179 V CB -0.243 31.615 31.823 0.058 0.000 0.710 179 V HN 0.659 nan 8.190 nan 0.000 0.467 180 H N -1.381 117.528 119.070 -0.268 0.000 2.670 180 H HA 0.658 5.214 4.556 0.000 0.000 0.361 180 H C 0.151 174.681 175.328 -1.330 0.000 1.169 180 H CA -0.651 55.057 56.048 -0.567 0.000 1.198 180 H CB 1.719 31.302 29.762 -0.299 0.000 1.700 180 H HN 0.330 nan 8.280 nan 0.000 0.542 181 A N 2.360 123.946 122.820 -2.056 0.000 2.531 181 A HA 0.032 4.352 4.320 0.000 0.000 0.236 181 A C -1.585 175.504 177.584 -0.825 0.000 1.062 181 A CA -0.874 50.096 52.037 -1.778 0.000 0.760 181 A CB -0.129 17.758 19.000 -1.855 0.000 0.995 181 A HN 0.594 nan 8.150 nan 0.000 0.501 182 P HA 0.068 nan 4.420 nan 0.000 0.245 182 P C 0.813 177.889 177.300 -0.373 0.000 1.212 182 P CA 1.020 63.856 63.100 -0.439 0.000 0.774 182 P CB -0.014 31.550 31.700 -0.225 0.000 0.999 183 G N 0.028 108.533 108.800 -0.491 0.000 2.160 183 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 183 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 183 G C -0.092 174.746 174.900 -0.103 0.000 1.022 183 G CA -0.221 44.762 45.100 -0.195 0.000 0.741 183 G HN 0.292 nan 8.290 nan 0.000 0.508 184 L N -0.120 121.001 121.223 -0.171 0.000 2.439 184 L HA 0.731 5.072 4.340 0.000 0.000 0.259 184 L C 1.146 177.917 176.870 -0.165 0.000 1.129 184 L CA 0.033 54.786 54.840 -0.145 0.000 0.803 184 L CB 1.461 43.425 42.059 -0.158 0.000 1.161 184 L HN 0.355 nan 8.230 nan 0.000 0.462 185 T N -1.848 112.617 114.554 -0.148 0.000 3.542 185 T HA 0.289 4.639 4.350 0.000 0.000 0.276 185 T C -0.563 174.032 174.700 -0.176 0.000 1.412 185 T CA -0.693 61.308 62.100 -0.166 0.000 1.664 185 T CB -0.283 68.518 68.868 -0.113 0.000 0.863 185 T HN 0.536 nan 8.240 nan 0.000 0.661 186 N N 2.295 120.864 118.700 -0.218 0.000 2.454 186 N HA 0.259 5.000 4.740 0.000 0.000 0.291 186 N C 0.519 175.866 175.510 -0.273 0.000 1.079 186 N CA -0.569 52.357 53.050 -0.207 0.000 0.893 186 N CB 2.266 40.656 38.487 -0.162 0.000 1.512 186 N HN 0.338 nan 8.380 nan 0.000 0.497 187 L N 2.407 123.461 121.223 -0.281 0.000 1.990 187 L HA -0.237 4.104 4.340 0.000 0.000 0.213 187 L C 2.199 178.871 176.870 -0.330 0.000 1.072 187 L CA 1.919 56.552 54.840 -0.344 0.000 0.755 187 L CB -0.080 41.812 42.059 -0.277 0.000 0.889 187 L HN 0.667 nan 8.230 nan 0.000 0.432 188 Q N -0.468 119.190 119.800 -0.237 0.000 2.096 188 Q HA -0.198 4.143 4.340 0.000 0.000 0.204 188 Q C 1.904 177.776 176.000 -0.214 0.000 0.982 188 Q CA 2.716 58.400 55.803 -0.199 0.000 0.850 188 Q CB -0.420 28.239 28.738 -0.132 0.000 0.901 188 Q HN 0.441 nan 8.270 nan 0.000 0.422 189 T N 0.208 114.635 114.554 -0.212 0.000 2.746 189 T HA -0.138 4.212 4.350 0.000 0.000 0.267 189 T C 1.711 176.235 174.700 -0.294 0.000 1.039 189 T CA 1.423 63.400 62.100 -0.205 0.000 1.142 189 T CB -0.623 68.135 68.868 -0.182 0.000 0.866 189 T HN 0.478 nan 8.240 nan 0.000 0.444 190 A N 1.114 123.687 122.820 -0.412 0.000 1.902 190 A HA -0.022 4.298 4.320 0.000 0.000 0.217 190 A C 2.290 179.460 177.584 -0.690 0.000 1.181 190 A CA 1.228 52.874 52.037 -0.652 0.000 0.623 190 A CB -0.768 17.741 19.000 -0.818 0.000 0.818 190 A HN 0.530 nan 8.150 nan 0.000 0.443 191 I N -0.164 120.109 120.570 -0.495 0.000 2.315 191 I HA -0.220 3.950 4.170 0.000 0.000 0.248 191 I C 1.807 177.820 176.117 -0.174 0.000 1.117 191 I CA 1.341 62.482 61.300 -0.266 0.000 1.404 191 I CB -0.452 37.432 38.000 -0.194 0.000 1.071 191 I HN 0.251 nan 8.210 nan 0.000 0.419 192 D N 0.613 120.868 120.400 -0.241 0.000 2.097 192 D HA -0.137 4.503 4.640 0.000 0.000 0.195 192 D C 2.390 178.453 176.300 -0.395 0.000 0.989 192 D CA 1.171 54.971 54.000 -0.333 0.000 0.827 192 D CB -0.418 40.254 40.800 -0.214 0.000 0.966 192 D HN 0.127 nan 8.370 nan 0.000 0.456 193 V N 1.146 120.914 119.914 -0.243 0.000 2.287 193 V HA -0.194 3.926 4.120 0.000 0.000 0.248 193 V C 2.578 178.515 176.094 -0.262 0.000 1.053 193 V CA 2.133 64.325 62.300 -0.181 0.000 1.027 193 V CB -1.129 30.556 31.823 -0.230 0.000 0.646 193 V HN 0.254 nan 8.190 nan 0.000 0.447 194 G N -1.128 107.552 108.800 -0.200 0.000 2.440 194 G HA2 -0.354 3.607 3.960 0.000 0.000 0.218 194 G HA3 -0.354 3.607 3.960 0.000 0.000 0.218 194 G C 1.483 176.449 174.900 0.110 0.000 1.154 194 G CA 1.379 46.530 45.100 0.085 0.000 0.767 194 G HN 0.638 nan 8.290 nan 0.000 0.552 195 H N 0.035 119.086 119.070 -0.031 0.000 2.326 195 H HA -0.007 4.549 4.556 0.000 0.000 0.301 195 H C 2.347 177.671 175.328 -0.007 0.000 1.081 195 H CA 1.904 57.950 56.048 -0.004 0.000 1.334 195 H CB -0.398 29.324 29.762 -0.067 0.000 1.385 195 H HN 0.606 nan 8.280 nan 0.000 0.504 196 H N -0.907 118.111 119.070 -0.086 0.000 2.423 196 H HA -0.069 4.487 4.556 0.000 0.000 0.297 196 H C 2.147 177.327 175.328 -0.246 0.000 1.075 196 H CA 0.924 56.920 56.048 -0.087 0.000 1.342 196 H CB 0.120 29.974 29.762 0.154 0.000 1.395 196 H HN 0.388 nan 8.280 nan 0.000 0.530 197 L N -0.252 120.668 121.223 -0.504 0.000 2.141 197 L HA -0.050 4.290 4.340 0.000 0.000 0.209 197 L C 1.802 178.190 176.870 -0.802 0.000 1.094 197 L CA 1.382 55.494 54.840 -1.213 0.000 0.763 197 L CB -0.699 40.242 42.059 -1.864 0.000 0.908 197 L HN 0.180 nan 8.230 nan 0.000 0.437 198 L N -0.736 120.234 121.223 -0.422 0.000 2.056 198 L HA -0.122 4.218 4.340 0.000 0.000 0.207 198 L C 2.577 179.376 176.870 -0.119 0.000 1.078 198 L CA 0.929 55.642 54.840 -0.213 0.000 0.749 198 L CB -0.486 41.490 42.059 -0.139 0.000 0.901 198 L HN 0.189 nan 8.230 nan 0.000 0.433 199 V N 0.049 119.853 119.914 -0.183 0.000 2.295 199 V HA -0.286 3.834 4.120 0.000 0.000 0.246 199 V C 2.768 178.872 176.094 0.016 0.000 1.049 199 V CA 1.771 64.017 62.300 -0.090 0.000 1.024 199 V CB -0.938 30.827 31.823 -0.098 0.000 0.648 199 V HN 0.478 nan 8.190 nan 0.000 0.447 200 A N -0.367 122.484 122.820 0.052 0.000 1.908 200 A HA -0.327 3.994 4.320 0.000 0.000 0.218 200 A C 2.262 179.994 177.584 0.246 0.000 1.181 200 A CA 2.243 54.406 52.037 0.211 0.000 0.627 200 A CB -0.975 18.188 19.000 0.271 0.000 0.818 200 A HN 0.760 nan 8.150 nan 0.000 0.445 201 H N -0.265 118.877 119.070 0.120 0.000 2.290 201 H HA -0.130 4.426 4.556 0.000 0.000 0.298 201 H C 2.293 177.685 175.328 0.105 0.000 1.087 201 H CA 2.132 58.294 56.048 0.188 0.000 1.291 201 H CB -0.710 29.102 29.762 0.082 0.000 1.369 201 H HN 0.367 nan 8.280 nan 0.000 0.492 202 G N 1.473 110.161 108.800 -0.186 0.000 2.491 202 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 202 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 202 G C 2.157 176.980 174.900 -0.130 0.000 1.180 202 G CA 1.064 46.036 45.100 -0.212 0.000 0.774 202 G HN 0.397 nan 8.290 nan 0.000 0.562 203 L N 0.711 121.920 121.223 -0.023 0.000 2.042 203 L HA -0.119 4.221 4.340 0.000 0.000 0.210 203 L C 3.222 180.122 176.870 0.050 0.000 1.076 203 L CA 1.401 56.256 54.840 0.026 0.000 0.749 203 L CB -0.415 41.687 42.059 0.071 0.000 0.893 203 L HN 0.195 nan 8.230 nan 0.000 0.432 204 S N -0.627 115.129 115.700 0.094 0.000 2.382 204 S HA -0.129 4.341 4.470 0.000 0.000 0.228 204 S C 2.008 176.710 174.600 0.170 0.000 1.027 204 S CA 1.123 59.427 58.200 0.173 0.000 0.991 204 S CB -0.190 63.172 63.200 0.271 0.000 0.823 204 S HN 0.183 nan 8.310 nan 0.000 0.469 205 V N 1.986 121.876 119.914 -0.039 0.000 2.427 205 V HA -0.122 3.998 4.120 0.000 0.000 0.248 205 V C 2.545 178.637 176.094 -0.004 0.000 1.051 205 V CA 1.400 63.641 62.300 -0.099 0.000 1.048 205 V CB -0.579 31.096 31.823 -0.246 0.000 0.666 205 V HN 0.371 nan 8.190 nan 0.000 0.456 206 R N -0.030 120.462 120.500 -0.013 0.000 2.080 206 R HA -0.138 4.202 4.340 0.000 0.000 0.236 206 R C 2.574 178.885 176.300 0.019 0.000 1.137 206 R CA 1.376 57.475 56.100 -0.002 0.000 0.943 206 R CB -0.460 29.837 30.300 -0.005 0.000 0.846 206 R HN 0.361 nan 8.270 nan 0.000 0.431 207 R N 0.175 120.712 120.500 0.062 0.000 2.117 207 R HA -0.150 4.190 4.340 0.000 0.000 0.243 207 R C 2.072 178.394 176.300 0.037 0.000 1.143 207 R CA 1.166 57.313 56.100 0.079 0.000 0.968 207 R CB -1.017 29.369 30.300 0.145 0.000 0.863 207 R HN 0.257 nan 8.270 nan 0.000 0.444 208 F N 2.051 121.888 119.950 -0.188 0.000 2.095 208 F HA -0.215 4.312 4.527 0.000 0.000 0.298 208 F C 2.328 177.903 175.800 -0.376 0.000 1.104 208 F CA 1.578 59.206 58.000 -0.620 0.000 1.232 208 F CB 0.039 38.523 39.000 -0.861 0.000 0.987 208 F HN -0.132 nan 8.300 nan 0.000 0.475 209 R N 0.741 121.194 120.500 -0.080 0.000 2.062 209 R HA -0.130 4.210 4.340 0.000 0.000 0.231 209 R C 2.113 178.325 176.300 -0.147 0.000 1.136 209 R CA 1.880 57.919 56.100 -0.102 0.000 0.948 209 R CB -1.158 29.130 30.300 -0.020 0.000 0.845 209 R HN 0.445 nan 8.270 nan 0.000 0.430 210 E N 0.813 120.950 120.200 -0.106 0.000 2.077 210 E HA -0.121 4.230 4.350 0.000 0.000 0.193 210 E C 2.037 178.556 176.600 -0.134 0.000 0.989 210 E CA 0.919 57.261 56.400 -0.095 0.000 0.800 210 E CB -0.164 29.502 29.700 -0.057 0.000 0.746 210 E HN 0.216 nan 8.360 nan 0.000 0.452 211 L N -0.218 120.899 121.223 -0.177 0.000 2.465 211 L HA 0.044 4.384 4.340 0.000 0.000 0.224 211 L C 1.382 178.069 176.870 -0.305 0.000 1.145 211 L CA 0.434 55.145 54.840 -0.215 0.000 0.834 211 L CB -0.360 41.580 42.059 -0.198 0.000 0.944 211 L HN 0.315 nan 8.230 nan 0.000 0.451 212 G N 0.616 109.217 108.800 -0.332 0.000 2.221 212 G HA2 -0.273 3.688 3.960 0.000 0.000 0.265 212 G HA3 -0.273 3.688 3.960 0.000 0.000 0.265 212 G C 0.322 174.992 174.900 -0.384 0.000 1.041 212 G CA 0.382 45.292 45.100 -0.315 0.000 0.807 212 G HN 0.292 nan 8.290 nan 0.000 0.502 213 T N 1.127 115.280 114.554 -0.668 0.000 2.937 213 T HA 0.423 4.774 4.350 0.000 0.000 0.316 213 T C 1.247 175.660 174.700 -0.480 0.000 1.079 213 T CA 0.556 62.292 62.100 -0.606 0.000 1.131 213 T CB 0.981 69.088 68.868 -1.268 0.000 1.000 213 T HN 1.271 nan 8.240 nan 0.000 0.549 214 S N 1.421 117.091 115.700 -0.049 0.000 2.580 214 S HA 0.643 5.113 4.470 0.000 0.000 0.274 214 S C 0.740 175.430 174.600 0.150 0.000 1.329 214 S CA -0.141 58.019 58.200 -0.067 0.000 1.036 214 S CB 0.678 63.738 63.200 -0.233 0.000 0.919 214 S HN 1.505 nan 8.310 nan 0.000 0.515 215 G N 1.707 110.577 108.800 0.118 0.000 2.548 215 G HA2 0.028 3.988 3.960 0.000 0.000 0.208 215 G HA3 0.028 3.988 3.960 0.000 0.000 0.208 215 G C -0.963 174.096 174.900 0.265 0.000 1.308 215 G CA -0.255 44.940 45.100 0.158 0.000 0.924 215 G HN 1.339 nan 8.290 nan 0.000 0.540 216 Q N -1.067 118.795 119.800 0.103 0.000 2.351 216 Q HA 0.860 5.200 4.340 0.000 0.000 0.273 216 Q C -0.565 175.331 176.000 -0.174 0.000 1.077 216 Q CA -1.141 54.667 55.803 0.009 0.000 0.843 216 Q CB 2.892 31.630 28.738 -0.001 0.000 1.367 216 Q HN 1.235 nan 8.270 nan 0.000 0.449 217 I N -0.003 120.360 120.570 -0.347 0.000 2.802 217 I HA 0.795 4.966 4.170 0.000 0.000 0.298 217 I C -1.065 174.960 176.117 -0.154 0.000 1.176 217 I CA -0.519 60.523 61.300 -0.430 0.000 1.025 217 I CB 2.230 39.562 38.000 -1.113 0.000 1.243 217 I HN 0.935 nan 8.210 nan 0.000 0.424 218 G N 6.025 114.815 108.800 -0.017 0.000 2.731 218 G HA2 0.549 4.509 3.960 0.000 0.000 0.309 218 G HA3 0.549 4.509 3.960 0.000 0.000 0.309 218 G C -2.132 172.859 174.900 0.152 0.000 1.273 218 G CA -0.559 44.601 45.100 0.101 0.000 0.798 218 G HN 0.680 nan 8.290 nan 0.000 0.509 219 I N -0.630 120.008 120.570 0.113 0.000 2.828 219 I HA 0.718 4.888 4.170 0.000 0.000 0.302 219 I C -0.742 175.430 176.117 0.092 0.000 1.101 219 I CA -1.405 59.934 61.300 0.066 0.000 1.031 219 I CB 2.301 40.203 38.000 -0.163 0.000 1.231 219 I HN 0.759 nan 8.210 nan 0.000 0.427 220 A N 7.850 130.725 122.820 0.092 0.000 2.802 220 A HA 0.598 4.918 4.320 0.000 0.000 0.344 220 A C -2.750 174.886 177.584 0.087 0.000 1.215 220 A CA -1.463 50.634 52.037 0.101 0.000 0.821 220 A CB -0.099 18.957 19.000 0.094 0.000 1.099 220 A HN 0.394 nan 8.150 nan 0.000 0.479 221 P HA 0.122 nan 4.420 nan 0.000 0.275 221 P C -0.761 176.646 177.300 0.178 0.000 1.228 221 P CA -0.254 62.914 63.100 0.112 0.000 0.786 221 P CB 0.969 32.770 31.700 0.168 0.000 0.927 222 N N 1.793 120.624 118.700 0.217 0.000 2.488 222 N HA 0.154 4.894 4.740 0.000 0.000 0.274 222 N C -0.647 175.054 175.510 0.318 0.000 1.111 222 N CA -0.432 52.776 53.050 0.264 0.000 0.974 222 N CB 0.715 39.382 38.487 0.299 0.000 1.089 222 N HN 0.095 nan 8.380 nan 0.000 0.465 223 V N 1.331 121.395 119.914 0.251 0.000 2.532 223 V HA 0.413 4.533 4.120 0.000 0.000 0.295 223 V C 0.295 176.408 176.094 0.031 0.000 1.041 223 V CA -0.475 61.954 62.300 0.216 0.000 0.926 223 V CB 1.390 33.373 31.823 0.267 0.000 0.992 223 V HN 0.997 nan 8.190 nan 0.000 0.457 224 S N 5.182 120.792 115.700 -0.150 0.000 2.607 224 S HA 0.724 5.195 4.470 0.000 0.000 0.303 224 S C -1.166 173.459 174.600 0.041 0.000 1.086 224 S CA -0.675 57.310 58.200 -0.358 0.000 0.995 224 S CB 2.110 64.692 63.200 -1.030 0.000 1.084 224 S HN 0.847 nan 8.310 nan 0.000 0.507 225 W N 1.084 122.276 121.300 -0.180 0.000 3.326 225 W HA 0.570 5.230 4.660 0.000 0.000 0.333 225 W C -1.663 174.789 176.519 -0.111 0.000 1.108 225 W CA -0.666 56.611 57.345 -0.113 0.000 1.245 225 W CB 1.870 31.348 29.460 0.030 0.000 1.331 225 W HN 1.101 nan 8.180 nan 0.000 0.464 226 A N 4.292 126.627 122.820 -0.807 0.000 2.386 226 A HA 0.797 5.118 4.320 0.000 0.000 0.311 226 A C -2.006 175.186 177.584 -0.653 0.000 1.068 226 A CA -0.528 51.185 52.037 -0.540 0.000 0.743 226 A CB 2.163 20.923 19.000 -0.401 0.000 1.258 226 A HN 0.297 nan 8.150 nan 0.000 0.429 227 V N 3.934 123.650 119.914 -0.330 0.000 2.555 227 V HA 0.546 4.666 4.120 0.000 0.000 0.302 227 V C -2.225 173.803 176.094 -0.110 0.000 1.038 227 V CA -1.800 60.374 62.300 -0.210 0.000 0.887 227 V CB 2.390 34.180 31.823 -0.055 0.000 0.991 227 V HN 0.862 nan 8.190 nan 0.000 0.434 228 P HA 0.044 nan 4.420 nan 0.000 0.271 228 P C -0.156 177.170 177.300 0.044 0.000 1.216 228 P CA 0.111 63.197 63.100 -0.023 0.000 0.771 228 P CB 0.940 32.615 31.700 -0.042 0.000 0.864 229 Y N 3.301 123.576 120.300 -0.040 0.000 2.133 229 Y HA -0.122 4.428 4.550 0.000 0.000 0.287 229 Y C 1.473 177.365 175.900 -0.014 0.000 1.134 229 Y CA 1.885 59.972 58.100 -0.022 0.000 1.133 229 Y CB -0.063 38.387 38.460 -0.016 0.000 0.987 229 Y HN 0.476 nan 8.280 nan 0.000 0.502 230 S N -1.688 114.066 115.700 0.091 0.000 2.747 230 S HA 0.250 4.721 4.470 0.000 0.000 0.300 230 S C 0.847 175.441 174.600 -0.011 0.000 1.121 230 S CA -0.089 58.110 58.200 -0.003 0.000 0.995 230 S CB 1.215 64.463 63.200 0.079 0.000 1.113 230 S HN 0.328 nan 8.310 nan 0.000 0.547 231 T N -0.853 113.686 114.554 -0.025 0.000 3.148 231 T HA 0.163 4.513 4.350 0.000 0.000 0.253 231 T C 0.936 175.625 174.700 -0.018 0.000 1.134 231 T CA 0.211 62.295 62.100 -0.026 0.000 1.051 231 T CB -1.059 67.791 68.868 -0.030 0.000 0.959 231 T HN 0.880 nan 8.240 nan 0.000 0.525 232 S N 0.810 116.509 115.700 -0.002 0.000 2.568 232 S HA 0.163 4.633 4.470 0.000 0.000 0.282 232 S C 1.063 175.647 174.600 -0.026 0.000 1.338 232 S CA -0.482 57.715 58.200 -0.004 0.000 1.045 232 S CB 1.238 64.452 63.200 0.022 0.000 0.873 232 S HN 0.197 nan 8.310 nan 0.000 0.516 233 E N 1.345 121.519 120.200 -0.044 0.000 2.150 233 E HA -0.154 4.196 4.350 0.000 0.000 0.193 233 E C 2.102 178.647 176.600 -0.092 0.000 0.985 233 E CA 1.807 58.166 56.400 -0.068 0.000 0.814 233 E CB -0.233 29.425 29.700 -0.070 0.000 0.752 233 E HN 0.946 nan 8.360 nan 0.000 0.466 234 E N -0.099 120.042 120.200 -0.098 0.000 2.072 234 E HA -0.202 4.148 4.350 0.000 0.000 0.191 234 E C 1.202 177.778 176.600 -0.041 0.000 0.985 234 E CA 1.421 57.723 56.400 -0.163 0.000 0.801 234 E CB -0.264 29.273 29.700 -0.273 0.000 0.750 234 E HN 0.116 nan 8.360 nan 0.000 0.452 235 D N 1.314 121.730 120.400 0.026 0.000 2.144 235 D HA -0.139 4.501 4.640 0.000 0.000 0.200 235 D C 1.811 178.092 176.300 -0.032 0.000 0.978 235 D CA 1.234 55.261 54.000 0.046 0.000 0.833 235 D CB -0.182 40.657 40.800 0.065 0.000 0.961 235 D HN 0.229 nan 8.370 nan 0.000 0.470 236 K N 0.514 120.878 120.400 -0.060 0.000 2.097 236 K HA -0.099 4.221 4.320 0.000 0.000 0.206 236 K C 1.932 178.449 176.600 -0.138 0.000 1.049 236 K CA 1.272 57.498 56.287 -0.102 0.000 0.933 236 K CB -0.011 32.433 32.500 -0.093 0.000 0.717 236 K HN 0.047 nan 8.250 nan 0.000 0.442 237 A N 1.004 123.743 122.820 -0.134 0.000 1.898 237 A HA -0.046 4.275 4.320 0.000 0.000 0.216 237 A C 2.336 179.822 177.584 -0.162 0.000 1.181 237 A CA 1.652 53.592 52.037 -0.162 0.000 0.620 237 A CB -0.811 18.096 19.000 -0.155 0.000 0.819 237 A HN 0.466 nan 8.150 nan 0.000 0.442 238 A N -0.798 121.949 122.820 -0.121 0.000 1.908 238 A HA -0.231 4.089 4.320 0.000 0.000 0.218 238 A C 2.293 179.766 177.584 -0.186 0.000 1.181 238 A CA 1.871 53.832 52.037 -0.126 0.000 0.627 238 A CB -1.341 17.661 19.000 0.003 0.000 0.818 238 A HN 0.614 nan 8.150 nan 0.000 0.445 239 C N -1.197 117.992 119.300 -0.185 0.000 2.435 239 C HA 0.150 4.610 4.460 0.000 0.000 0.279 239 C C 3.285 178.113 174.990 -0.271 0.000 1.321 239 C CA 0.499 59.361 59.018 -0.260 0.000 1.752 239 C CB -1.346 26.216 27.740 -0.296 0.000 1.959 239 C HN 0.709 nan 8.230 nan 0.000 0.500 240 A N 0.827 123.525 122.820 -0.203 0.000 1.902 240 A HA -0.166 4.155 4.320 0.000 0.000 0.217 240 A C 2.260 179.889 177.584 0.076 0.000 1.181 240 A CA 1.290 53.255 52.037 -0.120 0.000 0.623 240 A CB -0.466 18.387 19.000 -0.245 0.000 0.818 240 A HN 0.655 nan 8.150 nan 0.000 0.443 241 R N -0.996 119.497 120.500 -0.012 0.000 2.066 241 R HA -0.081 4.259 4.340 0.000 0.000 0.232 241 R C 2.300 178.446 176.300 -0.257 0.000 1.131 241 R CA 1.798 57.776 56.100 -0.203 0.000 0.955 241 R CB -0.860 29.099 30.300 -0.568 0.000 0.851 241 R HN 0.506 nan 8.270 nan 0.000 0.432 242 T N 1.543 115.938 114.554 -0.264 0.000 2.684 242 T HA -0.111 4.239 4.350 0.000 0.000 0.267 242 T C 1.951 176.516 174.700 -0.224 0.000 1.036 242 T CA 1.298 63.239 62.100 -0.265 0.000 1.148 242 T CB -0.153 68.543 68.868 -0.288 0.000 0.863 242 T HN 0.141 nan 8.240 nan 0.000 0.436 243 I N 0.909 121.343 120.570 -0.226 0.000 2.163 243 I HA -0.144 4.026 4.170 0.000 0.000 0.240 243 I C 2.705 178.846 176.117 0.039 0.000 1.081 243 I CA 0.995 62.185 61.300 -0.183 0.000 1.353 243 I CB -0.360 37.422 38.000 -0.363 0.000 1.054 243 I HN 0.160 nan 8.210 nan 0.000 0.407 244 S N 0.826 116.601 115.700 0.126 0.000 2.399 244 S HA -0.154 4.316 4.470 0.000 0.000 0.231 244 S C 1.895 176.636 174.600 0.234 0.000 1.022 244 S CA 1.065 59.430 58.200 0.275 0.000 0.983 244 S CB -0.371 63.082 63.200 0.422 0.000 0.803 244 S HN 0.267 nan 8.310 nan 0.000 0.480 245 L N 1.153 122.414 121.223 0.064 0.000 2.141 245 L HA -0.046 4.294 4.340 0.000 0.000 0.209 245 L C 1.880 178.959 176.870 0.349 0.000 1.094 245 L CA 1.866 56.724 54.840 0.030 0.000 0.763 245 L CB -0.677 41.262 42.059 -0.200 0.000 0.908 245 L HN 0.247 nan 8.230 nan 0.000 0.437 246 H N -1.647 117.509 119.070 0.143 0.000 2.333 246 H HA -0.028 4.528 4.556 0.000 0.000 0.302 246 H C 2.280 177.899 175.328 0.485 0.000 1.075 246 H CA 1.780 57.959 56.048 0.218 0.000 1.348 246 H CB 0.107 29.787 29.762 -0.137 0.000 1.393 246 H HN 0.527 nan 8.280 nan 0.000 0.509 247 S N -0.934 115.083 115.700 0.529 0.000 2.655 247 S HA -0.019 4.451 4.470 0.000 0.000 0.231 247 S C 1.629 176.525 174.600 0.494 0.000 1.044 247 S CA 0.242 58.750 58.200 0.512 0.000 0.910 247 S CB 0.072 63.547 63.200 0.459 0.000 0.833 247 S HN 0.199 nan 8.310 nan 0.000 0.581 248 D N 0.822 121.517 120.400 0.491 0.000 2.149 248 D HA -0.120 4.521 4.640 0.000 0.000 0.198 248 D C 1.350 177.838 176.300 0.315 0.000 0.990 248 D CA 1.016 55.289 54.000 0.455 0.000 0.839 248 D CB -0.392 40.699 40.800 0.484 0.000 0.948 248 D HN 0.507 nan 8.370 nan 0.000 0.460 249 W N 0.106 121.463 121.300 0.096 0.000 2.387 249 W HA -0.144 4.516 4.660 0.000 0.000 0.272 249 W C 1.609 177.944 176.519 -0.305 0.000 1.224 249 W CA 0.991 58.282 57.345 -0.090 0.000 1.210 249 W CB -0.298 29.025 29.460 -0.228 0.000 1.125 249 W HN -0.062 nan 8.180 nan 0.000 0.572 250 F N -2.305 117.791 119.950 0.244 0.000 2.602 250 F HA 0.149 4.676 4.527 0.000 0.000 0.284 250 F C 1.865 177.610 175.800 -0.091 0.000 1.111 250 F CA 0.506 58.530 58.000 0.041 0.000 1.405 250 F CB -0.754 38.308 39.000 0.102 0.000 1.121 250 F HN -0.323 nan 8.300 nan 0.000 0.603 251 L N -0.443 120.846 121.223 0.109 0.000 2.307 251 L HA -0.033 4.307 4.340 0.000 0.000 0.211 251 L C 2.399 179.144 176.870 -0.209 0.000 1.099 251 L CA 0.802 55.586 54.840 -0.094 0.000 0.816 251 L CB -0.444 41.472 42.059 -0.238 0.000 0.952 251 L HN 0.185 nan 8.230 nan 0.000 0.455 252 Q N 0.507 120.276 119.800 -0.052 0.000 2.079 252 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 252 Q C -0.528 175.418 176.000 -0.090 0.000 0.974 252 Q CA 1.539 57.377 55.803 0.058 0.000 0.840 252 Q CB -0.463 28.354 28.738 0.131 0.000 0.898 252 Q HN 0.280 nan 8.270 nan 0.000 0.430 253 P HA -0.156 nan 4.420 nan 0.000 0.216 253 P C 0.960 178.131 177.300 -0.215 0.000 1.153 253 P CA 1.247 64.126 63.100 -0.368 0.000 0.848 253 P CB -0.036 31.258 31.700 -0.678 0.000 0.787 254 I N -2.790 117.652 120.570 -0.214 0.000 2.226 254 I HA -0.264 3.906 4.170 0.000 0.000 0.245 254 I C 1.939 177.868 176.117 -0.315 0.000 1.100 254 I CA 1.777 62.924 61.300 -0.255 0.000 1.374 254 I CB -0.444 37.353 38.000 -0.339 0.000 1.057 254 I HN -0.012 nan 8.210 nan 0.000 0.413 255 Y N -0.180 120.037 120.300 -0.137 0.000 2.479 255 Y HA 0.059 4.610 4.550 0.000 0.000 0.283 255 Y C 1.951 177.864 175.900 0.021 0.000 1.109 255 Y CA 0.402 58.467 58.100 -0.058 0.000 1.239 255 Y CB 0.230 38.628 38.460 -0.102 0.000 1.108 255 Y HN 0.110 nan 8.280 nan 0.000 0.548 256 Q N -0.931 118.967 119.800 0.164 0.000 2.171 256 Q HA 0.269 4.610 4.340 0.000 0.000 0.218 256 Q C 1.101 177.129 176.000 0.046 0.000 0.822 256 Q CA 0.367 56.246 55.803 0.127 0.000 0.987 256 Q CB 1.281 30.123 28.738 0.173 0.000 1.144 256 Q HN 0.457 nan 8.270 nan 0.000 0.494 257 G N 1.754 110.550 108.800 -0.006 0.000 2.168 257 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 257 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 257 G C 0.115 174.983 174.900 -0.052 0.000 0.997 257 G CA 0.666 45.745 45.100 -0.035 0.000 0.708 257 G HN 0.474 nan 8.290 nan 0.000 0.520 258 S N -1.837 113.813 115.700 -0.083 0.000 2.596 258 S HA 0.705 5.175 4.470 0.000 0.000 0.270 258 S C -0.845 173.658 174.600 -0.162 0.000 1.155 258 S CA -1.197 56.960 58.200 -0.073 0.000 0.827 258 S CB 1.642 64.855 63.200 0.021 0.000 1.130 258 S HN 0.468 nan 8.310 nan 0.000 0.467 259 Y N 0.916 121.127 120.300 -0.148 0.000 2.320 259 Y HA 0.465 5.015 4.550 0.000 0.000 0.324 259 Y C -2.379 173.466 175.900 -0.092 0.000 1.190 259 Y CA -1.828 56.096 58.100 -0.293 0.000 1.215 259 Y CB 0.721 38.909 38.460 -0.453 0.000 1.221 259 Y HN 0.424 nan 8.280 nan 0.000 0.486 260 P HA -0.040 nan 4.420 nan 0.000 0.260 260 P C 0.126 177.561 177.300 0.225 0.000 1.207 260 P CA 0.304 63.557 63.100 0.255 0.000 0.780 260 P CB 0.731 32.616 31.700 0.310 0.000 0.789 261 Q N 4.640 124.585 119.800 0.241 0.000 2.112 261 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 261 Q C 1.484 177.609 176.000 0.209 0.000 0.987 261 Q CA 2.099 58.021 55.803 0.198 0.000 0.858 261 Q CB -0.952 27.888 28.738 0.169 0.000 0.905 261 Q HN 0.550 nan 8.270 nan 0.000 0.420 262 F N -1.283 118.709 119.950 0.070 0.000 2.216 262 F HA -0.066 4.462 4.527 0.000 0.000 0.300 262 F C 1.506 177.324 175.800 0.031 0.000 1.085 262 F CA 1.016 59.042 58.000 0.044 0.000 1.326 262 F CB -0.703 38.298 39.000 0.003 0.000 1.027 262 F HN 0.079 nan 8.300 nan 0.000 0.497 263 L N -0.159 120.638 121.223 -0.709 0.000 2.179 263 L HA -0.062 4.278 4.340 0.000 0.000 0.208 263 L C 2.515 179.189 176.870 -0.327 0.000 1.096 263 L CA 0.364 54.739 54.840 -0.775 0.000 0.779 263 L CB -0.408 41.179 42.059 -0.788 0.000 0.922 263 L HN 0.089 nan 8.230 nan 0.000 0.443 264 V N -0.029 119.901 119.914 0.028 0.000 2.295 264 V HA -0.294 3.826 4.120 0.000 0.000 0.246 264 V C 2.032 178.185 176.094 0.099 0.000 1.049 264 V CA 1.927 64.320 62.300 0.156 0.000 1.024 264 V CB -0.454 31.454 31.823 0.142 0.000 0.648 264 V HN 0.450 nan 8.190 nan 0.000 0.447 265 D N -1.200 119.247 120.400 0.077 0.000 2.144 265 D HA -0.194 4.447 4.640 0.000 0.000 0.200 265 D C 1.818 178.157 176.300 0.066 0.000 0.978 265 D CA 1.063 55.111 54.000 0.080 0.000 0.833 265 D CB -0.317 40.547 40.800 0.105 0.000 0.961 265 D HN 0.620 nan 8.370 nan 0.000 0.470 266 W N 0.886 122.082 121.300 -0.174 0.000 2.333 266 W HA -0.248 4.412 4.660 0.000 0.000 0.316 266 W C 1.593 178.054 176.519 -0.096 0.000 1.215 266 W CA 0.945 58.157 57.345 -0.222 0.000 1.278 266 W CB -0.422 28.750 29.460 -0.480 0.000 1.154 266 W HN -0.092 nan 8.180 nan 0.000 0.486 267 F N 1.035 121.049 119.950 0.107 0.000 2.234 267 F HA -0.063 4.464 4.527 0.000 0.000 0.299 267 F C 2.737 178.512 175.800 -0.043 0.000 1.087 267 F CA 1.391 59.404 58.000 0.020 0.000 1.340 267 F CB -1.719 37.314 39.000 0.055 0.000 1.031 267 F HN -0.096 nan 8.300 nan 0.000 0.500 268 A N 0.094 123.001 122.820 0.144 0.000 1.940 268 A HA -0.168 4.152 4.320 0.000 0.000 0.219 268 A C 2.145 179.724 177.584 -0.007 0.000 1.176 268 A CA 1.613 53.685 52.037 0.059 0.000 0.631 268 A CB -0.532 18.495 19.000 0.045 0.000 0.814 268 A HN 0.238 nan 8.150 nan 0.000 0.446 269 E N 0.193 120.351 120.200 -0.070 0.000 2.265 269 E HA -0.168 4.182 4.350 0.000 0.000 0.196 269 E C 1.565 178.084 176.600 -0.135 0.000 0.996 269 E CA 1.023 57.341 56.400 -0.137 0.000 0.832 269 E CB -0.349 29.192 29.700 -0.264 0.000 0.756 269 E HN 0.803 nan 8.360 nan 0.000 0.491 270 Q N -0.651 119.087 119.800 -0.103 0.000 2.280 270 Q HA 0.213 4.553 4.340 0.000 0.000 0.201 270 Q C 0.626 176.608 176.000 -0.031 0.000 0.890 270 Q CA 0.348 56.113 55.803 -0.063 0.000 0.947 270 Q CB 0.741 29.472 28.738 -0.011 0.000 1.081 270 Q HN 0.342 nan 8.270 nan 0.000 0.502 271 G N 0.672 109.458 108.800 -0.024 0.000 2.143 271 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 271 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 271 G C 0.079 174.967 174.900 -0.020 0.000 0.981 271 G CA 0.153 45.239 45.100 -0.022 0.000 0.665 271 G HN 0.497 nan 8.290 nan 0.000 0.528 272 A N -0.224 122.595 122.820 -0.001 0.000 2.340 272 A HA 0.995 5.315 4.320 0.000 0.000 0.331 272 A C 0.276 177.871 177.584 0.018 0.000 1.140 272 A CA 0.561 52.583 52.037 -0.024 0.000 0.801 272 A CB 1.461 20.407 19.000 -0.090 0.000 1.234 272 A HN 1.684 nan 8.150 nan 0.000 0.469 273 T N -1.270 113.275 114.554 -0.015 0.000 2.909 273 T HA 0.571 4.921 4.350 0.000 0.000 0.299 273 T C -0.601 174.061 174.700 -0.063 0.000 1.073 273 T CA -0.673 61.421 62.100 -0.010 0.000 0.999 273 T CB 0.966 69.824 68.868 -0.018 0.000 1.098 273 T HN 0.644 nan 8.240 nan 0.000 0.477 274 V N 3.873 123.722 119.914 -0.109 0.000 2.521 274 V HA 0.283 4.403 4.120 0.000 0.000 0.286 274 V C -1.510 174.428 176.094 -0.262 0.000 1.034 274 V CA -1.383 60.769 62.300 -0.247 0.000 1.045 274 V CB 0.305 31.822 31.823 -0.510 0.000 0.974 274 V HN 0.828 nan 8.190 nan 0.000 0.480 275 P HA 0.224 nan 4.420 nan 0.000 0.235 275 P C -0.263 176.930 177.300 -0.177 0.000 1.765 275 P CA 0.044 63.070 63.100 -0.123 0.000 1.034 275 P CB -0.173 31.534 31.700 0.013 0.000 1.984 276 I N 1.250 121.668 120.570 -0.253 0.000 2.352 276 I HA 0.149 4.319 4.170 0.000 0.000 0.290 276 I C 0.994 177.136 176.117 0.042 0.000 1.036 276 I CA -0.293 60.922 61.300 -0.141 0.000 1.336 276 I CB 0.509 38.438 38.000 -0.119 0.000 1.407 276 I HN 0.080 nan 8.210 nan 0.000 0.497 277 Q N 4.178 124.062 119.800 0.140 0.000 2.193 277 Q HA 0.259 4.599 4.340 0.000 0.000 0.246 277 Q C -0.883 175.171 176.000 0.090 0.000 0.959 277 Q CA -1.053 54.812 55.803 0.103 0.000 0.904 277 Q CB 1.419 30.224 28.738 0.113 0.000 1.238 277 Q HN 0.456 nan 8.270 nan 0.000 0.469 278 D N 0.037 120.474 120.400 0.062 0.000 2.443 278 D HA 0.164 4.805 4.640 0.000 0.000 0.239 278 D C 1.040 177.373 176.300 0.055 0.000 1.136 278 D CA 1.537 55.568 54.000 0.051 0.000 0.879 278 D CB 0.658 41.480 40.800 0.037 0.000 1.195 278 D HN 0.806 nan 8.370 nan 0.000 0.443 279 G N 2.331 111.161 108.800 0.050 0.000 2.284 279 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 279 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 279 G C 1.076 176.008 174.900 0.053 0.000 1.012 279 G CA 0.492 45.619 45.100 0.044 0.000 0.618 279 G HN 0.498 nan 8.290 nan 0.000 0.521 280 D N 0.606 121.058 120.400 0.087 0.000 2.108 280 D HA -0.092 4.548 4.640 0.000 0.000 0.190 280 D C 2.745 179.094 176.300 0.081 0.000 0.995 280 D CA 1.720 55.787 54.000 0.113 0.000 0.834 280 D CB -0.264 40.691 40.800 0.258 0.000 0.967 280 D HN 0.340 nan 8.370 nan 0.000 0.446 281 M N 0.879 120.534 119.600 0.093 0.000 2.195 281 M HA -0.134 4.346 4.480 0.000 0.000 0.260 281 M C 1.422 177.724 176.300 0.003 0.000 1.066 281 M CA 1.183 56.505 55.300 0.036 0.000 1.089 281 M CB -0.925 31.694 32.600 0.032 0.000 1.377 281 M HN 0.019 nan 8.290 nan 0.000 0.411 282 D N 0.229 120.638 120.400 0.014 0.000 2.144 282 D HA -0.015 4.625 4.640 0.000 0.000 0.200 282 D C 2.225 178.521 176.300 -0.007 0.000 0.978 282 D CA 0.980 54.982 54.000 0.003 0.000 0.833 282 D CB -0.040 40.766 40.800 0.010 0.000 0.961 282 D HN 0.377 nan 8.370 nan 0.000 0.470 283 I N 0.808 121.377 120.570 -0.002 0.000 2.202 283 I HA -0.205 3.965 4.170 0.000 0.000 0.242 283 I C 2.364 178.464 176.117 -0.027 0.000 1.091 283 I CA 0.699 61.992 61.300 -0.012 0.000 1.368 283 I CB -0.109 37.890 38.000 -0.001 0.000 1.058 283 I HN -0.071 nan 8.210 nan 0.000 0.410 284 I N 0.787 121.341 120.570 -0.027 0.000 2.361 284 I HA -0.204 3.967 4.170 0.000 0.000 0.251 284 I C 2.268 178.361 176.117 -0.040 0.000 1.133 284 I CA 1.408 62.691 61.300 -0.028 0.000 1.413 284 I CB -0.740 37.217 38.000 -0.072 0.000 1.073 284 I HN 0.259 nan 8.210 nan 0.000 0.424 285 G N 0.484 109.250 108.800 -0.056 0.000 3.061 285 G HA2 -0.121 3.839 3.960 0.000 0.000 0.208 285 G HA3 -0.121 3.839 3.960 0.000 0.000 0.208 285 G C 0.444 175.300 174.900 -0.074 0.000 1.175 285 G CA -0.199 44.857 45.100 -0.073 0.000 0.812 285 G HN 0.235 nan 8.290 nan 0.000 0.523 286 E N 1.644 121.803 120.200 -0.067 0.000 2.493 286 E HA 0.156 4.507 4.350 0.000 0.000 0.255 286 E C -2.076 174.472 176.600 -0.087 0.000 0.999 286 E CA -1.663 54.693 56.400 -0.073 0.000 0.934 286 E CB 0.373 30.013 29.700 -0.100 0.000 0.940 286 E HN 0.049 nan 8.360 nan 0.000 0.473 287 P HA -0.003 nan 4.420 nan 0.000 0.261 287 P C -0.716 176.549 177.300 -0.059 0.000 1.183 287 P CA 0.519 63.583 63.100 -0.061 0.000 0.761 287 P CB 0.103 31.793 31.700 -0.016 0.000 0.785 288 I N -0.710 119.818 120.570 -0.070 0.000 2.648 288 I HA 0.434 4.604 4.170 0.000 0.000 0.304 288 I C 0.426 176.566 176.117 0.039 0.000 1.009 288 I CA -0.778 60.507 61.300 -0.025 0.000 1.114 288 I CB 2.056 40.057 38.000 0.002 0.000 1.293 288 I HN 0.047 nan 8.210 nan 0.000 0.449 289 D N 4.001 124.423 120.400 0.038 0.000 2.234 289 D HA 0.032 4.672 4.640 0.000 0.000 0.205 289 D C 0.648 177.042 176.300 0.156 0.000 0.962 289 D CA 1.508 55.558 54.000 0.083 0.000 0.855 289 D CB 0.268 41.098 40.800 0.051 0.000 0.951 289 D HN 0.638 nan 8.370 nan 0.000 0.500 290 M N -0.573 119.137 119.600 0.183 0.000 3.196 290 M HA 0.308 4.788 4.480 0.000 0.000 0.279 290 M C -2.012 174.446 176.300 0.263 0.000 1.173 290 M CA -0.944 54.518 55.300 0.271 0.000 0.820 290 M CB 1.812 34.652 32.600 0.401 0.000 1.621 290 M HN -0.127 nan 8.290 nan 0.000 0.521 291 I N -0.848 119.901 120.570 0.298 0.000 2.934 291 I HA 0.984 5.154 4.170 0.000 0.000 0.306 291 I C -0.181 176.104 176.117 0.279 0.000 1.110 291 I CA -0.831 60.620 61.300 0.253 0.000 1.019 291 I CB 2.412 40.552 38.000 0.233 0.000 1.227 291 I HN 0.841 nan 8.210 nan 0.000 0.434 292 G N 4.246 113.177 108.800 0.218 0.000 2.400 292 G HA2 0.679 4.639 3.960 0.000 0.000 0.333 292 G HA3 0.679 4.639 3.960 0.000 0.000 0.333 292 G C -0.957 174.038 174.900 0.158 0.000 1.143 292 G CA -0.534 44.679 45.100 0.189 0.000 0.914 292 G HN 0.411 nan 8.290 nan 0.000 0.480 293 I N 1.777 122.434 120.570 0.144 0.000 2.436 293 I HA 0.320 4.490 4.170 0.000 0.000 0.289 293 I C -1.077 175.114 176.117 0.125 0.000 1.010 293 I CA -1.347 60.042 61.300 0.148 0.000 1.098 293 I CB 1.827 39.916 38.000 0.149 0.000 1.266 293 I HN 0.297 nan 8.210 nan 0.000 0.434 294 N N 6.646 125.429 118.700 0.138 0.000 2.476 294 N HA 0.320 5.060 4.740 0.000 0.000 0.257 294 N C -1.164 174.421 175.510 0.125 0.000 0.970 294 N CA -0.306 52.797 53.050 0.089 0.000 0.938 294 N CB 1.567 40.132 38.487 0.130 0.000 1.144 294 N HN 0.459 nan 8.380 nan 0.000 0.500 295 Y N 1.845 122.060 120.300 -0.142 0.000 2.425 295 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 295 Y C -0.658 175.099 175.900 -0.239 0.000 0.969 295 Y CA -0.511 57.556 58.100 -0.055 0.000 1.052 295 Y CB 1.088 39.583 38.460 0.059 0.000 1.215 295 Y HN 0.509 nan 8.280 nan 0.000 0.451 296 Y N 1.432 121.376 120.300 -0.595 0.000 2.731 296 Y HA 0.344 4.895 4.550 0.000 0.000 0.269 296 Y C 0.844 176.569 175.900 -0.292 0.000 1.156 296 Y CA 0.407 58.389 58.100 -0.197 0.000 1.191 296 Y CB 0.860 39.344 38.460 0.040 0.000 1.382 296 Y HN 0.523 nan 8.280 nan 0.000 0.477 297 S N -0.451 114.955 115.700 -0.491 0.000 2.794 297 S HA 0.746 5.217 4.470 0.000 0.000 0.299 297 S C -1.544 172.968 174.600 -0.146 0.000 1.179 297 S CA -0.587 57.507 58.200 -0.177 0.000 0.838 297 S CB 1.567 64.736 63.200 -0.052 0.000 1.206 297 S HN 0.114 nan 8.310 nan 0.000 0.523 298 M N 1.858 121.514 119.600 0.093 0.000 2.520 298 M HA 0.542 5.022 4.480 0.000 0.000 0.280 298 M C -1.679 174.672 176.300 0.085 0.000 1.232 298 M CA -0.354 55.062 55.300 0.193 0.000 0.892 298 M CB 2.037 34.863 32.600 0.376 0.000 1.728 298 M HN 0.888 nan 8.290 nan 0.000 0.475 299 S N 1.388 117.103 115.700 0.025 0.000 2.651 299 S HA 0.832 5.302 4.470 0.000 0.000 0.279 299 S C -1.490 173.096 174.600 -0.023 0.000 1.148 299 S CA -0.774 57.419 58.200 -0.011 0.000 0.837 299 S CB 2.067 65.224 63.200 -0.072 0.000 1.138 299 S HN 0.491 nan 8.310 nan 0.000 0.478 300 V N 2.502 122.417 119.914 0.001 0.000 2.357 300 V HA 0.535 4.655 4.120 0.000 0.000 0.284 300 V C -0.883 175.209 176.094 -0.002 0.000 1.018 300 V CA -0.571 61.744 62.300 0.025 0.000 0.841 300 V CB 0.743 32.632 31.823 0.111 0.000 0.991 300 V HN 0.879 nan 8.190 nan 0.000 0.437 301 N N 3.650 122.329 118.700 -0.035 0.000 2.402 301 N HA 0.827 5.567 4.740 0.000 0.000 0.294 301 N C -0.534 174.967 175.510 -0.016 0.000 1.203 301 N CA -0.956 52.059 53.050 -0.058 0.000 0.838 301 N CB 1.872 40.293 38.487 -0.111 0.000 1.306 301 N HN 0.781 nan 8.380 nan 0.000 0.510 302 R N -0.549 119.929 120.500 -0.038 0.000 2.771 302 R HA 0.508 4.848 4.340 0.000 0.000 0.274 302 R C -1.334 174.976 176.300 0.016 0.000 0.987 302 R CA -0.827 55.279 56.100 0.011 0.000 0.908 302 R CB 0.780 31.064 30.300 -0.027 0.000 1.213 302 R HN 0.387 nan 8.270 nan 0.000 0.468 303 F N 2.716 122.640 119.950 -0.043 0.000 2.538 303 F HA 0.345 4.872 4.527 0.000 0.000 0.371 303 F C -0.733 175.057 175.800 -0.018 0.000 1.087 303 F CA 0.060 58.038 58.000 -0.035 0.000 1.250 303 F CB 0.751 39.742 39.000 -0.016 0.000 1.110 303 F HN 0.695 nan 8.300 nan 0.000 0.570 304 N N 7.965 126.101 118.700 -0.941 0.000 2.572 304 N HA 0.261 5.001 4.740 0.000 0.000 0.287 304 N C -2.347 172.722 175.510 -0.735 0.000 1.136 304 N CA -1.933 50.629 53.050 -0.812 0.000 0.900 304 N CB 2.114 40.389 38.487 -0.352 0.000 1.484 304 N HN 0.273 nan 8.380 nan 0.000 0.526 305 P HA -0.103 nan 4.420 nan 0.000 0.221 305 P C 0.235 177.481 177.300 -0.088 0.000 1.145 305 P CA 1.246 64.204 63.100 -0.236 0.000 0.795 305 P CB 0.609 32.264 31.700 -0.076 0.000 0.775 306 E N -0.409 119.717 120.200 -0.123 0.000 2.474 306 E HA 0.137 4.488 4.350 0.000 0.000 0.194 306 E C 1.156 177.737 176.600 -0.032 0.000 1.041 306 E CA 0.043 56.412 56.400 -0.051 0.000 0.874 306 E CB -0.069 29.598 29.700 -0.054 0.000 0.914 306 E HN 0.174 nan 8.360 nan 0.000 0.498 307 A N 1.691 124.471 122.820 -0.067 0.000 3.051 307 A HA 0.459 4.780 4.320 0.000 0.000 0.257 307 A C 0.966 178.566 177.584 0.027 0.000 1.785 307 A CA 0.626 52.640 52.037 -0.038 0.000 1.420 307 A CB -1.110 17.835 19.000 -0.092 0.000 1.063 307 A HN 0.177 nan 8.150 nan 0.000 0.630 308 G N 0.012 108.864 108.800 0.087 0.000 2.796 308 G HA2 -0.187 3.774 3.960 0.000 0.000 0.226 308 G HA3 -0.187 3.774 3.960 0.000 0.000 0.226 308 G C 0.315 175.377 174.900 0.270 0.000 1.381 308 G CA 0.086 45.302 45.100 0.193 0.000 0.867 308 G HN 1.602 nan 8.290 nan 0.000 0.552 309 F N -1.781 118.259 119.950 0.150 0.000 2.546 309 F HA 0.351 4.878 4.527 0.000 0.000 0.298 309 F C 1.879 177.945 175.800 0.443 0.000 1.120 309 F CA 1.279 59.428 58.000 0.248 0.000 1.456 309 F CB -0.282 38.841 39.000 0.205 0.000 1.088 309 F HN 0.273 nan 8.300 nan 0.000 0.572 310 L N 0.482 121.572 121.223 -0.222 0.000 2.693 310 L HA 0.242 4.582 4.340 0.000 0.000 0.235 310 L C 0.745 177.551 176.870 -0.106 0.000 1.127 310 L CA 0.118 54.758 54.840 -0.335 0.000 0.914 310 L CB -1.169 40.498 42.059 -0.654 0.000 1.193 310 L HN 0.267 nan 8.230 nan 0.000 0.502 311 Q N -0.177 119.677 119.800 0.090 0.000 2.435 311 Q HA -0.228 4.113 4.340 0.000 0.000 0.312 311 Q C 0.179 176.160 176.000 -0.031 0.000 1.333 311 Q CA 0.831 56.684 55.803 0.082 0.000 0.883 311 Q CB -1.631 27.313 28.738 0.345 0.000 1.170 311 Q HN 0.308 nan 8.270 nan 0.000 0.443 312 S N 0.086 115.728 115.700 -0.097 0.000 2.733 312 S HA 0.327 4.798 4.470 0.000 0.000 0.307 312 S C -0.796 173.737 174.600 -0.111 0.000 1.127 312 S CA -0.724 57.408 58.200 -0.113 0.000 1.097 312 S CB 1.306 64.404 63.200 -0.169 0.000 1.003 312 S HN 0.346 nan 8.310 nan 0.000 0.477 313 E N 3.333 123.465 120.200 -0.114 0.000 2.227 313 E HA 0.215 4.565 4.350 0.000 0.000 0.282 313 E C -0.498 176.042 176.600 -0.101 0.000 1.015 313 E CA -0.359 55.977 56.400 -0.107 0.000 0.823 313 E CB 0.784 30.407 29.700 -0.129 0.000 1.081 313 E HN 0.689 nan 8.360 nan 0.000 0.396 314 E N 5.015 125.165 120.200 -0.084 0.000 2.200 314 E HA 0.174 4.524 4.350 0.000 0.000 0.283 314 E C -0.417 176.139 176.600 -0.073 0.000 1.015 314 E CA -0.777 55.578 56.400 -0.075 0.000 0.819 314 E CB 0.705 30.369 29.700 -0.061 0.000 1.081 314 E HN 0.441 nan 8.360 nan 0.000 0.397 315 I N 3.826 124.349 120.570 -0.078 0.000 2.428 315 I HA 0.080 4.251 4.170 0.000 0.000 0.289 315 I C 0.497 176.598 176.117 -0.027 0.000 1.019 315 I CA -0.204 61.039 61.300 -0.095 0.000 1.351 315 I CB 0.792 38.696 38.000 -0.161 0.000 1.412 315 I HN 0.592 nan 8.210 nan 0.000 0.513 316 N N 6.260 124.948 118.700 -0.021 0.000 2.439 316 N HA 0.098 4.838 4.740 0.000 0.000 0.243 316 N C 0.788 176.318 175.510 0.034 0.000 1.088 316 N CA -0.528 52.532 53.050 0.016 0.000 0.940 316 N CB 0.585 39.082 38.487 0.016 0.000 1.180 316 N HN 0.421 nan 8.380 nan 0.000 0.505 317 M N 2.296 121.932 119.600 0.059 0.000 2.659 317 M HA 0.091 4.571 4.480 0.000 0.000 0.243 317 M C 1.484 177.826 176.300 0.071 0.000 1.111 317 M CA 0.413 55.762 55.300 0.082 0.000 1.070 317 M CB -0.982 31.675 32.600 0.096 0.000 1.525 317 M HN 0.826 nan 8.290 nan 0.000 0.517 318 G N 0.761 109.597 108.800 0.060 0.000 2.176 318 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 318 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 318 G C 0.266 175.201 174.900 0.060 0.000 0.979 318 G CA -0.199 44.934 45.100 0.055 0.000 0.641 318 G HN 0.425 nan 8.290 nan 0.000 0.530 319 L N 1.052 122.317 121.223 0.071 0.000 2.461 319 L HA 0.272 4.612 4.340 0.000 0.000 0.272 319 L C -1.337 175.582 176.870 0.082 0.000 1.197 319 L CA -1.358 53.530 54.840 0.079 0.000 0.836 319 L CB 0.085 42.201 42.059 0.096 0.000 1.105 319 L HN -0.030 nan 8.230 nan 0.000 0.477 320 P HA 0.105 nan 4.420 nan 0.000 0.269 320 P C -0.797 176.567 177.300 0.106 0.000 1.209 320 P CA -0.199 62.948 63.100 0.079 0.000 0.776 320 P CB 0.944 32.687 31.700 0.072 0.000 0.876 321 V N -0.812 119.158 119.914 0.092 0.000 3.113 321 V HA 0.766 4.886 4.120 0.000 0.000 0.316 321 V C 0.211 176.342 176.094 0.062 0.000 1.125 321 V CA -0.771 61.595 62.300 0.110 0.000 1.026 321 V CB 1.331 33.217 31.823 0.104 0.000 1.080 321 V HN 0.638 nan 8.190 nan 0.000 0.444 322 T N -1.595 112.983 114.554 0.039 0.000 2.770 322 T HA 0.253 4.603 4.350 0.000 0.000 0.281 322 T C 0.541 175.148 174.700 -0.155 0.000 0.981 322 T CA 0.167 62.216 62.100 -0.085 0.000 0.955 322 T CB 0.451 69.200 68.868 -0.197 0.000 1.060 322 T HN 0.716 nan 8.240 nan 0.000 0.531 323 D N -0.435 119.830 120.400 -0.226 0.000 2.350 323 D HA 0.011 4.651 4.640 0.000 0.000 0.216 323 D C 1.391 177.537 176.300 -0.258 0.000 0.968 323 D CA 0.499 54.374 54.000 -0.208 0.000 0.894 323 D CB -0.145 40.537 40.800 -0.196 0.000 0.909 323 D HN 0.569 nan 8.370 nan 0.000 0.520 324 I N -0.983 119.344 120.570 -0.406 0.000 3.883 324 I HA 0.103 4.273 4.170 0.000 0.000 0.326 324 I C 1.015 176.933 176.117 -0.331 0.000 1.283 324 I CA 0.422 61.447 61.300 -0.459 0.000 1.161 324 I CB 0.259 37.779 38.000 -0.800 0.000 1.012 324 I HN 0.093 nan 8.210 nan 0.000 0.421 325 G N 0.195 108.879 108.800 -0.192 0.000 2.144 325 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 325 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 325 G C -0.386 174.681 174.900 0.279 0.000 0.988 325 G CA -0.362 44.764 45.100 0.044 0.000 0.659 325 G HN 0.226 nan 8.290 nan 0.000 0.522 326 W N 1.607 122.934 121.300 0.044 0.000 2.351 326 W HA 0.551 5.211 4.660 0.000 0.000 0.311 326 W C -1.826 174.753 176.519 0.100 0.000 1.168 326 W CA -3.389 53.999 57.345 0.072 0.000 1.200 326 W CB 0.418 29.931 29.460 0.089 0.000 1.221 326 W HN 0.029 nan 8.180 nan 0.000 0.519 327 P HA 0.092 nan 4.420 nan 0.000 0.275 327 P C -0.481 177.002 177.300 0.306 0.000 1.228 327 P CA -0.054 63.192 63.100 0.244 0.000 0.786 327 P CB 1.900 33.706 31.700 0.177 0.000 0.927 328 V N 1.335 121.427 119.914 0.296 0.000 2.394 328 V HA 0.481 4.601 4.120 0.000 0.000 0.282 328 V C -0.363 175.874 176.094 0.239 0.000 1.031 328 V CA -0.305 62.212 62.300 0.362 0.000 0.881 328 V CB 0.570 32.658 31.823 0.442 0.000 0.982 328 V HN 0.692 nan 8.190 nan 0.000 0.451 329 E N 3.808 124.160 120.200 0.254 0.000 2.649 329 E HA 0.264 4.614 4.350 0.000 0.000 0.310 329 E C 0.667 177.370 176.600 0.173 0.000 1.036 329 E CA 0.365 56.863 56.400 0.163 0.000 0.772 329 E CB 1.457 31.265 29.700 0.179 0.000 1.513 329 E HN 0.975 nan 8.360 nan 0.000 0.384 330 S N 3.910 119.551 115.700 -0.099 0.000 2.447 330 S HA -0.231 4.239 4.470 0.000 0.000 0.233 330 S C 1.832 176.331 174.600 -0.168 0.000 1.006 330 S CA 0.859 58.838 58.200 -0.368 0.000 0.957 330 S CB -0.334 62.303 63.200 -0.939 0.000 0.773 330 S HN 0.678 nan 8.310 nan 0.000 0.507 331 R N 1.657 122.112 120.500 -0.075 0.000 2.154 331 R HA -0.056 4.285 4.340 0.000 0.000 0.248 331 R C 2.318 178.593 176.300 -0.042 0.000 1.155 331 R CA 1.588 57.667 56.100 -0.035 0.000 0.979 331 R CB -1.717 28.590 30.300 0.012 0.000 0.869 331 R HN 0.433 nan 8.270 nan 0.000 0.452 332 G N 1.982 110.794 108.800 0.021 0.000 2.469 332 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 332 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 332 G C 1.470 176.039 174.900 -0.552 0.000 1.136 332 G CA 0.822 45.895 45.100 -0.044 0.000 0.759 332 G HN 0.270 nan 8.290 nan 0.000 0.562 333 L N -1.069 119.662 121.223 -0.820 0.000 2.056 333 L HA -0.045 4.295 4.340 0.000 0.000 0.207 333 L C 2.577 179.227 176.870 -0.366 0.000 1.078 333 L CA 1.600 55.936 54.840 -0.840 0.000 0.749 333 L CB -0.322 41.404 42.059 -0.556 0.000 0.901 333 L HN 0.380 nan 8.230 nan 0.000 0.433 334 Y N 1.028 121.129 120.300 -0.333 0.000 2.145 334 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 334 Y C 2.601 178.374 175.900 -0.213 0.000 1.145 334 Y CA 1.773 59.764 58.100 -0.182 0.000 1.148 334 Y CB -0.090 38.298 38.460 -0.121 0.000 0.981 334 Y HN 0.186 nan 8.280 nan 0.000 0.507 335 E N -0.319 119.653 120.200 -0.379 0.000 2.038 335 E HA -0.211 4.139 4.350 0.000 0.000 0.195 335 E C 2.449 178.442 176.600 -1.011 0.000 1.000 335 E CA 1.468 57.436 56.400 -0.721 0.000 0.803 335 E CB -1.081 28.009 29.700 -1.017 0.000 0.750 335 E HN 0.440 nan 8.360 nan 0.000 0.448 336 V N 1.204 120.464 119.914 -1.090 0.000 2.427 336 V HA -0.201 3.919 4.120 0.000 0.000 0.248 336 V C 2.394 178.332 176.094 -0.261 0.000 1.051 336 V CA 1.209 63.100 62.300 -0.682 0.000 1.048 336 V CB -0.306 31.330 31.823 -0.313 0.000 0.666 336 V HN 0.182 nan 8.190 nan 0.000 0.456 337 L N -0.807 120.245 121.223 -0.284 0.000 2.083 337 L HA -0.208 4.132 4.340 0.000 0.000 0.209 337 L C 2.417 179.110 176.870 -0.295 0.000 1.083 337 L CA 2.002 56.706 54.840 -0.226 0.000 0.752 337 L CB -0.647 41.268 42.059 -0.240 0.000 0.899 337 L HN 0.437 nan 8.230 nan 0.000 0.433 338 H N -2.294 116.572 119.070 -0.339 0.000 2.395 338 H HA -0.196 4.360 4.556 0.000 0.000 0.299 338 H C 1.929 177.155 175.328 -0.170 0.000 1.070 338 H CA 1.821 57.687 56.048 -0.303 0.000 1.356 338 H CB -0.026 29.481 29.762 -0.424 0.000 1.401 338 H HN 0.252 nan 8.280 nan 0.000 0.524 339 Y N 1.030 121.229 120.300 -0.169 0.000 2.165 339 Y HA -0.212 4.339 4.550 0.000 0.000 0.286 339 Y C 1.781 177.630 175.900 -0.084 0.000 1.155 339 Y CA 1.361 59.413 58.100 -0.079 0.000 1.164 339 Y CB -0.393 38.054 38.460 -0.022 0.000 0.978 339 Y HN 0.110 nan 8.280 nan 0.000 0.513 340 L N 0.605 121.855 121.223 0.044 0.000 2.549 340 L HA -0.193 4.147 4.340 0.000 0.000 0.230 340 L C 1.862 178.642 176.870 -0.150 0.000 1.162 340 L CA 0.505 55.349 54.840 0.006 0.000 0.834 340 L CB -0.508 41.635 42.059 0.140 0.000 0.947 340 L HN 0.295 nan 8.230 nan 0.000 0.452 341 Q N 0.872 120.550 119.800 -0.202 0.000 2.541 341 Q HA -0.149 4.191 4.340 0.000 0.000 0.215 341 Q C 1.926 177.759 176.000 -0.278 0.000 0.977 341 Q CA 0.761 56.439 55.803 -0.208 0.000 0.934 341 Q CB -0.208 28.419 28.738 -0.185 0.000 0.988 341 Q HN 0.656 nan 8.270 nan 0.000 0.521 342 K N -1.067 119.059 120.400 -0.457 0.000 2.362 342 K HA -0.123 4.198 4.320 0.000 0.000 0.200 342 K C 0.464 176.695 176.600 -0.614 0.000 1.046 342 K CA 0.993 56.935 56.287 -0.575 0.000 0.952 342 K CB -0.096 31.915 32.500 -0.814 0.000 0.753 342 K HN 0.133 nan 8.250 nan 0.000 0.466 343 Y N 1.192 121.343 120.300 -0.248 0.000 2.485 343 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 343 Y C 0.959 176.679 175.900 -0.300 0.000 1.173 343 Y CA 0.039 57.931 58.100 -0.347 0.000 1.252 343 Y CB 0.664 38.706 38.460 -0.697 0.000 1.123 343 Y HN 0.356 nan 8.280 nan 0.000 0.524 344 G N 0.910 109.641 108.800 -0.116 0.000 2.663 344 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 344 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 344 G C -0.680 174.181 174.900 -0.065 0.000 1.288 344 G CA -0.908 44.152 45.100 -0.066 0.000 0.836 344 G HN 0.176 nan 8.290 nan 0.000 0.584 345 N N 0.841 119.522 118.700 -0.032 0.000 3.178 345 N HA 0.220 4.960 4.740 0.000 0.000 0.300 345 N C 1.209 176.786 175.510 0.112 0.000 1.242 345 N CA 0.055 53.085 53.050 -0.033 0.000 1.192 345 N CB -0.885 37.540 38.487 -0.103 0.000 1.463 345 N HN 0.788 nan 8.380 nan 0.000 0.539 346 I N -2.131 118.477 120.570 0.063 0.000 2.882 346 I HA 0.281 4.452 4.170 0.000 0.000 0.286 346 I C -0.107 176.100 176.117 0.149 0.000 1.139 346 I CA -0.634 60.736 61.300 0.117 0.000 1.379 346 I CB 0.544 38.588 38.000 0.074 0.000 1.410 346 I HN -0.044 nan 8.210 nan 0.000 0.594 347 D N 4.716 125.212 120.400 0.160 0.000 2.383 347 D HA 0.482 5.122 4.640 0.000 0.000 0.252 347 D C -0.266 176.121 176.300 0.145 0.000 1.166 347 D CA 0.446 54.524 54.000 0.130 0.000 0.879 347 D CB 0.919 41.811 40.800 0.153 0.000 1.164 347 D HN 0.380 nan 8.370 nan 0.000 0.462 348 I N 2.436 123.029 120.570 0.038 0.000 2.545 348 I HA 0.290 4.460 4.170 0.000 0.000 0.292 348 I C -0.976 175.112 176.117 -0.049 0.000 1.040 348 I CA -0.984 60.368 61.300 0.086 0.000 1.068 348 I CB 1.458 39.498 38.000 0.068 0.000 1.251 348 I HN 0.172 nan 8.210 nan 0.000 0.424 349 Y N 5.202 125.549 120.300 0.079 0.000 2.376 349 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 349 Y C 0.053 175.953 175.900 -0.000 0.000 0.965 349 Y CA -1.016 57.088 58.100 0.007 0.000 1.078 349 Y CB 1.726 40.161 38.460 -0.042 0.000 1.193 349 Y HN 0.247 nan 8.280 nan 0.000 0.452 350 I N 3.843 124.489 120.570 0.126 0.000 2.311 350 I HA 0.022 4.192 4.170 0.000 0.000 0.297 350 I C 1.267 177.370 176.117 -0.025 0.000 1.131 350 I CA 0.085 61.444 61.300 0.099 0.000 1.289 350 I CB -0.161 37.962 38.000 0.206 0.000 1.446 350 I HN 0.787 nan 8.210 nan 0.000 0.524 351 T N 2.298 116.837 114.554 -0.024 0.000 2.995 351 T HA 0.090 4.440 4.350 0.000 0.000 0.269 351 T C 0.597 175.273 174.700 -0.040 0.000 1.091 351 T CA 0.531 62.570 62.100 -0.102 0.000 1.128 351 T CB 0.160 68.978 68.868 -0.083 0.000 0.891 351 T HN 0.577 nan 8.240 nan 0.000 0.492 352 E N 0.744 120.922 120.200 -0.037 0.000 2.321 352 E HA 0.443 4.793 4.350 0.000 0.000 0.281 352 E C -1.433 175.046 176.600 -0.203 0.000 0.910 352 E CA -0.684 55.712 56.400 -0.006 0.000 0.770 352 E CB 1.727 31.442 29.700 0.025 0.000 1.225 352 E HN 0.232 nan 8.360 nan 0.000 0.417 353 N N 2.113 120.720 118.700 -0.155 0.000 2.600 353 N HA 0.474 5.214 4.740 0.000 0.000 0.272 353 N C -1.347 174.275 175.510 0.186 0.000 1.095 353 N CA -0.201 52.778 53.050 -0.119 0.000 0.993 353 N CB 1.876 40.456 38.487 0.153 0.000 1.603 353 N HN 0.655 nan 8.380 nan 0.000 0.526 354 G N 1.053 110.028 108.800 0.291 0.000 2.554 354 G HA2 0.783 4.744 3.960 0.000 0.000 0.306 354 G HA3 0.783 4.744 3.960 0.000 0.000 0.306 354 G C -2.060 172.825 174.900 -0.024 0.000 1.320 354 G CA -0.152 45.149 45.100 0.334 0.000 0.800 354 G HN 0.676 nan 8.290 nan 0.000 0.481 355 A N -1.598 121.081 122.820 -0.235 0.000 2.572 355 A HA 0.609 4.929 4.320 0.000 0.000 0.295 355 A C -0.651 176.392 177.584 -0.901 0.000 1.072 355 A CA -0.127 51.536 52.037 -0.624 0.000 0.691 355 A CB 1.334 19.777 19.000 -0.928 0.000 1.291 355 A HN 2.036 nan 8.150 nan 0.000 0.404 356 C N 3.939 122.480 119.300 -1.265 0.000 2.289 356 C HA 0.655 5.115 4.460 0.000 0.000 0.340 356 C C -0.692 173.943 174.990 -0.592 0.000 1.152 356 C CA -0.338 57.923 59.018 -1.262 0.000 1.650 356 C CB -2.164 24.816 27.740 -1.267 0.000 2.203 356 C HN 0.465 nan 8.230 nan 0.000 0.511 357 I N 7.537 127.865 120.570 -0.402 0.000 2.439 357 I HA 0.281 4.451 4.170 0.000 0.000 0.283 357 I C 0.369 176.398 176.117 -0.147 0.000 1.023 357 I CA -0.087 61.081 61.300 -0.219 0.000 1.100 357 I CB 1.247 39.155 38.000 -0.153 0.000 1.238 357 I HN 0.612 nan 8.210 nan 0.000 0.445 358 N N 3.420 122.050 118.700 -0.115 0.000 2.485 358 N HA -0.016 4.725 4.740 0.000 0.000 0.199 358 N C -0.099 175.410 175.510 -0.002 0.000 1.236 358 N CA 0.144 53.164 53.050 -0.050 0.000 0.852 358 N CB 0.038 38.494 38.487 -0.052 0.000 1.018 358 N HN 0.474 nan 8.380 nan 0.000 0.457 359 D N 1.502 121.894 120.400 -0.012 0.000 2.472 359 D HA 0.003 4.643 4.640 0.000 0.000 0.237 359 D C 0.818 177.126 176.300 0.013 0.000 1.141 359 D CA 0.843 54.839 54.000 -0.006 0.000 0.875 359 D CB 1.316 42.105 40.800 -0.019 0.000 1.192 359 D HN 0.174 nan 8.370 nan 0.000 0.450 360 E N 0.152 120.336 120.200 -0.027 0.000 2.390 360 E HA 0.351 4.701 4.350 0.000 0.000 0.249 360 E C -0.382 176.077 176.600 -0.234 0.000 0.981 360 E CA -1.027 55.306 56.400 -0.111 0.000 0.860 360 E CB 1.277 30.962 29.700 -0.025 0.000 1.278 360 E HN 0.061 nan 8.360 nan 0.000 0.416 361 V N 1.615 121.290 119.914 -0.398 0.000 2.439 361 V HA 0.105 4.225 4.120 0.000 0.000 0.271 361 V C -0.084 175.921 176.094 -0.148 0.000 1.040 361 V CA -0.035 62.089 62.300 -0.294 0.000 1.002 361 V CB 0.544 32.167 31.823 -0.335 0.000 1.000 361 V HN 0.263 nan 8.190 nan 0.000 0.477 362 V N 5.457 125.309 119.914 -0.102 0.000 2.525 362 V HA 0.475 4.595 4.120 0.000 0.000 0.299 362 V C 0.237 176.299 176.094 -0.053 0.000 1.034 362 V CA -0.913 61.349 62.300 -0.064 0.000 0.863 362 V CB 1.623 33.418 31.823 -0.047 0.000 0.999 362 V HN 0.961 nan 8.190 nan 0.000 0.423 363 N N 3.843 122.517 118.700 -0.045 0.000 2.740 363 N HA -0.209 4.532 4.740 0.000 0.000 0.248 363 N C 1.163 176.648 175.510 -0.042 0.000 1.062 363 N CA 1.486 54.514 53.050 -0.038 0.000 0.704 363 N CB -0.995 37.474 38.487 -0.030 0.000 0.968 363 N HN 1.620 nan 8.380 nan 0.000 0.547 364 G N -0.898 107.871 108.800 -0.052 0.000 2.162 364 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 364 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 364 G C 0.008 174.878 174.900 -0.050 0.000 0.976 364 G CA 1.315 46.384 45.100 -0.052 0.000 0.655 364 G HN 0.923 nan 8.290 nan 0.000 0.533 365 K N -1.629 118.738 120.400 -0.055 0.000 2.533 365 K HA 0.757 5.077 4.320 0.000 0.000 0.272 365 K C -1.073 175.491 176.600 -0.060 0.000 0.985 365 K CA -1.092 55.175 56.287 -0.034 0.000 0.876 365 K CB 2.179 34.677 32.500 -0.003 0.000 1.452 365 K HN 0.297 nan 8.250 nan 0.000 0.439 366 V N 1.999 121.891 119.914 -0.037 0.000 2.313 366 V HA 0.159 4.280 4.120 0.000 0.000 0.278 366 V C -0.409 175.686 176.094 0.002 0.000 1.017 366 V CA -0.509 61.761 62.300 -0.050 0.000 0.823 366 V CB 0.761 32.547 31.823 -0.062 0.000 1.010 366 V HN 0.774 nan 8.190 nan 0.000 0.443 367 Q N 3.751 123.546 119.800 -0.008 0.000 3.254 367 Q HA 0.095 4.436 4.340 0.000 0.000 0.315 367 Q C 0.442 176.440 176.000 -0.002 0.000 1.405 367 Q CA -0.222 55.584 55.803 0.004 0.000 0.966 367 Q CB -0.265 28.470 28.738 -0.005 0.000 1.706 367 Q HN 0.848 nan 8.270 nan 0.000 0.525 368 D N -0.447 119.956 120.400 0.005 0.000 2.801 368 D HA -0.045 4.596 4.640 0.000 0.000 0.232 368 D C -0.276 176.005 176.300 -0.030 0.000 1.128 368 D CA -0.130 53.863 54.000 -0.012 0.000 1.003 368 D CB 0.400 41.197 40.800 -0.005 0.000 1.110 368 D HN 0.215 nan 8.370 nan 0.000 0.477 369 D N 1.003 121.382 120.400 -0.035 0.000 2.182 369 D HA -0.154 4.486 4.640 0.000 0.000 0.201 369 D C 1.710 177.966 176.300 -0.072 0.000 0.986 369 D CA 0.814 54.777 54.000 -0.061 0.000 0.847 369 D CB 0.118 40.894 40.800 -0.041 0.000 0.942 369 D HN 0.404 nan 8.370 nan 0.000 0.467 370 R N 0.213 120.688 120.500 -0.042 0.000 2.148 370 R HA -0.008 4.332 4.340 0.000 0.000 0.227 370 R C 2.287 178.586 176.300 -0.002 0.000 1.103 370 R CA 0.636 56.726 56.100 -0.017 0.000 0.983 370 R CB -0.013 30.280 30.300 -0.011 0.000 0.874 370 R HN 0.067 nan 8.270 nan 0.000 0.451 371 R N 0.938 121.416 120.500 -0.038 0.000 2.075 371 R HA 0.014 4.354 4.340 0.000 0.000 0.226 371 R C 1.902 178.164 176.300 -0.064 0.000 1.114 371 R CA 1.084 57.171 56.100 -0.022 0.000 0.972 371 R CB -0.117 30.162 30.300 -0.035 0.000 0.869 371 R HN 0.126 nan 8.270 nan 0.000 0.437 372 I N 0.411 120.847 120.570 -0.223 0.000 2.226 372 I HA -0.273 3.897 4.170 0.000 0.000 0.245 372 I C 2.455 178.254 176.117 -0.530 0.000 1.100 372 I CA 1.448 62.366 61.300 -0.636 0.000 1.374 372 I CB -0.369 37.200 38.000 -0.717 0.000 1.057 372 I HN 0.310 nan 8.210 nan 0.000 0.413 373 S N 0.227 115.789 115.700 -0.230 0.000 2.348 373 S HA -0.278 4.193 4.470 0.000 0.000 0.221 373 S C 2.188 176.802 174.600 0.022 0.000 1.033 373 S CA 1.464 59.604 58.200 -0.101 0.000 1.010 373 S CB -0.500 62.682 63.200 -0.030 0.000 0.891 373 S HN 0.478 nan 8.310 nan 0.000 0.442 374 Y N 1.764 122.069 120.300 0.008 0.000 2.081 374 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 374 Y C 2.309 178.374 175.900 0.276 0.000 1.163 374 Y CA 2.355 60.556 58.100 0.168 0.000 1.135 374 Y CB -0.479 38.061 38.460 0.134 0.000 0.970 374 Y HN 0.289 nan 8.280 nan 0.000 0.498 375 M N -0.306 119.521 119.600 0.379 0.000 2.117 375 M HA -0.299 4.181 4.480 0.000 0.000 0.262 375 M C 2.353 178.832 176.300 0.298 0.000 1.065 375 M CA 1.926 57.459 55.300 0.390 0.000 1.114 375 M CB -0.554 32.278 32.600 0.386 0.000 1.361 375 M HN 0.393 nan 8.290 nan 0.000 0.408 376 Q N 0.264 120.137 119.800 0.122 0.000 2.061 376 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 376 Q C 2.061 178.087 176.000 0.043 0.000 0.984 376 Q CA 1.738 57.639 55.803 0.164 0.000 0.846 376 Q CB -0.096 28.663 28.738 0.034 0.000 0.902 376 Q HN 0.589 nan 8.270 nan 0.000 0.421 377 Q N -0.964 118.822 119.800 -0.025 0.000 2.096 377 Q HA -0.211 4.130 4.340 0.000 0.000 0.204 377 Q C 1.763 177.610 176.000 -0.255 0.000 0.982 377 Q CA 1.594 57.299 55.803 -0.164 0.000 0.850 377 Q CB -0.090 28.514 28.738 -0.224 0.000 0.901 377 Q HN 0.541 nan 8.270 nan 0.000 0.422 378 H N -0.102 118.919 119.070 -0.081 0.000 2.395 378 H HA -0.002 4.554 4.556 0.000 0.000 0.299 378 H C 1.878 177.225 175.328 0.031 0.000 1.070 378 H CA 0.928 56.972 56.048 -0.006 0.000 1.356 378 H CB 0.041 29.849 29.762 0.076 0.000 1.401 378 H HN 0.102 nan 8.280 nan 0.000 0.524 379 L N -0.339 120.950 121.223 0.109 0.000 2.141 379 L HA -0.139 4.201 4.340 0.000 0.000 0.209 379 L C 2.093 179.023 176.870 0.100 0.000 1.094 379 L CA 0.459 55.360 54.840 0.102 0.000 0.763 379 L CB -0.247 41.893 42.059 0.136 0.000 0.908 379 L HN 0.186 nan 8.230 nan 0.000 0.437 380 V N -0.585 119.241 119.914 -0.146 0.000 2.295 380 V HA -0.266 3.854 4.120 0.000 0.000 0.246 380 V C 2.553 178.543 176.094 -0.174 0.000 1.049 380 V CA 1.490 63.523 62.300 -0.444 0.000 1.024 380 V CB -0.430 31.047 31.823 -0.577 0.000 0.648 380 V HN 0.481 nan 8.190 nan 0.000 0.447 381 Q N -0.444 119.297 119.800 -0.100 0.000 2.170 381 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 381 Q C 2.339 178.396 176.000 0.094 0.000 0.976 381 Q CA 1.447 57.241 55.803 -0.014 0.000 0.858 381 Q CB -0.703 28.009 28.738 -0.045 0.000 0.907 381 Q HN 0.566 nan 8.270 nan 0.000 0.433 382 V N 0.863 120.855 119.914 0.130 0.000 2.307 382 V HA -0.244 3.876 4.120 0.000 0.000 0.245 382 V C 2.450 178.617 176.094 0.122 0.000 1.045 382 V CA 1.900 64.313 62.300 0.189 0.000 1.024 382 V CB -0.803 31.201 31.823 0.301 0.000 0.651 382 V HN 0.481 nan 8.190 nan 0.000 0.449 383 H N 0.686 119.716 119.070 -0.067 0.000 2.352 383 H HA -0.185 4.371 4.556 0.000 0.000 0.299 383 H C 2.545 177.841 175.328 -0.055 0.000 1.097 383 H CA 2.248 58.100 56.048 -0.326 0.000 1.311 383 H CB 0.043 29.490 29.762 -0.524 0.000 1.377 383 H HN 0.289 nan 8.280 nan 0.000 0.504 384 R N 0.040 120.609 120.500 0.115 0.000 2.080 384 R HA -0.130 4.210 4.340 0.000 0.000 0.236 384 R C 2.657 179.077 176.300 0.200 0.000 1.137 384 R CA 2.544 58.739 56.100 0.159 0.000 0.943 384 R CB -0.354 30.003 30.300 0.096 0.000 0.846 384 R HN 0.537 nan 8.270 nan 0.000 0.431 385 T N -1.038 113.632 114.554 0.193 0.000 2.788 385 T HA -0.101 4.249 4.350 0.000 0.000 0.268 385 T C 2.019 176.697 174.700 -0.037 0.000 1.044 385 T CA 1.391 63.534 62.100 0.072 0.000 1.139 385 T CB -0.409 68.433 68.868 -0.043 0.000 0.867 385 T HN 0.229 nan 8.240 nan 0.000 0.454 386 I N 0.922 121.465 120.570 -0.045 0.000 2.226 386 I HA -0.174 3.996 4.170 0.000 0.000 0.245 386 I C 2.482 178.479 176.117 -0.200 0.000 1.100 386 I CA 1.574 62.808 61.300 -0.110 0.000 1.374 386 I CB -0.447 37.478 38.000 -0.124 0.000 1.057 386 I HN 0.289 nan 8.210 nan 0.000 0.413 387 H N -0.262 118.663 119.070 -0.242 0.000 2.547 387 H HA -0.051 4.505 4.556 0.000 0.000 0.272 387 H C 1.204 176.494 175.328 -0.065 0.000 0.989 387 H CA 0.697 56.637 56.048 -0.179 0.000 1.214 387 H CB -0.202 29.421 29.762 -0.233 0.000 1.389 387 H HN 0.171 nan 8.280 nan 0.000 0.577 388 D N -0.925 119.494 120.400 0.032 0.000 2.340 388 D HA 0.102 4.742 4.640 0.000 0.000 0.220 388 D C 1.430 177.694 176.300 -0.060 0.000 1.039 388 D CA 0.784 54.818 54.000 0.057 0.000 0.866 388 D CB 0.231 41.152 40.800 0.201 0.000 0.913 388 D HN 0.540 nan 8.370 nan 0.000 0.523 389 G N 0.466 109.181 108.800 -0.142 0.000 2.176 389 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 389 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 389 G C 0.363 175.064 174.900 -0.331 0.000 0.979 389 G CA -0.051 44.926 45.100 -0.204 0.000 0.641 389 G HN 0.316 nan 8.290 nan 0.000 0.530 390 L N 0.889 121.928 121.223 -0.307 0.000 2.417 390 L HA 0.354 4.694 4.340 0.000 0.000 0.268 390 L C 0.774 177.472 176.870 -0.287 0.000 1.158 390 L CA -0.852 53.767 54.840 -0.369 0.000 0.819 390 L CB 0.434 42.292 42.059 -0.336 0.000 1.112 390 L HN 0.071 nan 8.230 nan 0.000 0.458 391 H N 2.238 121.255 119.070 -0.087 0.000 2.768 391 H HA 0.161 4.717 4.556 0.000 0.000 0.228 391 H C -0.422 174.856 175.328 -0.083 0.000 1.812 391 H CA -0.208 55.799 56.048 -0.069 0.000 1.273 391 H CB -0.375 29.357 29.762 -0.050 0.000 1.631 391 H HN 0.150 nan 8.280 nan 0.000 0.526 392 V N 2.753 122.689 119.914 0.036 0.000 2.389 392 V HA 0.023 4.143 4.120 0.000 0.000 0.264 392 V C 1.311 177.423 176.094 0.029 0.000 1.049 392 V CA -0.308 62.007 62.300 0.024 0.000 0.932 392 V CB 1.250 33.130 31.823 0.095 0.000 1.011 392 V HN 0.378 nan 8.190 nan 0.000 0.475 393 K N 3.288 123.510 120.400 -0.297 0.000 2.323 393 K HA 0.302 4.622 4.320 0.000 0.000 0.197 393 K C 0.761 176.893 176.600 -0.779 0.000 1.043 393 K CA 0.608 56.577 56.287 -0.530 0.000 0.997 393 K CB 0.960 32.836 32.500 -1.040 0.000 0.807 393 K HN 0.802 nan 8.250 nan 0.000 0.497 394 G N -0.157 108.187 108.800 -0.759 0.000 2.559 394 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 394 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 394 G C -2.260 172.431 174.900 -0.349 0.000 1.424 394 G CA -0.626 43.876 45.100 -0.997 0.000 0.786 394 G HN 0.018 nan 8.290 nan 0.000 0.485 395 Y N 0.049 120.108 120.300 -0.403 0.000 2.396 395 Y HA 0.757 5.307 4.550 0.000 0.000 0.332 395 Y C -0.904 175.091 175.900 0.158 0.000 1.034 395 Y CA -1.032 57.098 58.100 0.052 0.000 1.057 395 Y CB 2.116 40.748 38.460 0.286 0.000 1.220 395 Y HN 0.511 nan 8.280 nan 0.000 0.440 396 M N 6.016 125.438 119.600 -0.297 0.000 2.134 396 M HA 0.601 5.082 4.480 0.000 0.000 0.310 396 M C -0.441 175.667 176.300 -0.319 0.000 0.966 396 M CA -0.711 54.495 55.300 -0.158 0.000 0.922 396 M CB 1.819 34.335 32.600 -0.139 0.000 1.537 396 M HN 0.817 nan 8.290 nan 0.000 0.424 397 A N 3.996 126.742 122.820 -0.123 0.000 2.522 397 A HA 0.019 4.339 4.320 0.000 0.000 0.256 397 A C -0.592 177.004 177.584 0.020 0.000 1.086 397 A CA -0.204 51.772 52.037 -0.102 0.000 0.763 397 A CB 0.119 19.016 19.000 -0.171 0.000 1.024 397 A HN 0.961 nan 8.150 nan 0.000 0.502 398 W N 3.556 124.853 121.300 -0.004 0.000 2.529 398 W HA 0.337 4.997 4.660 0.000 0.000 0.319 398 W C -0.418 176.194 176.519 0.156 0.000 1.362 398 W CA 0.695 58.100 57.345 0.099 0.000 1.348 398 W CB 0.202 29.795 29.460 0.221 0.000 1.403 398 W HN 0.882 nan 8.180 nan 0.000 0.519 399 S N 4.349 119.381 115.700 -1.114 0.000 3.027 399 S HA -0.260 4.210 4.470 0.000 0.000 0.809 399 S C 0.319 174.707 174.600 -0.353 0.000 0.729 399 S CA 0.073 57.695 58.200 -0.964 0.000 1.515 399 S CB -1.057 61.570 63.200 -0.956 0.000 1.062 399 S HN 0.714 nan 8.310 nan 0.000 0.682 400 L N 4.991 126.070 121.223 -0.239 0.000 2.056 400 L HA 0.318 4.658 4.340 0.000 0.000 0.207 400 L C 0.471 177.306 176.870 -0.059 0.000 1.078 400 L CA 2.007 56.813 54.840 -0.056 0.000 0.749 400 L CB 0.024 42.096 42.059 0.022 0.000 0.901 400 L HN 0.675 nan 8.230 nan 0.000 0.433 401 L N -0.659 120.502 121.223 -0.104 0.000 2.341 401 L HA 0.402 4.742 4.340 0.000 0.000 0.267 401 L C -0.632 176.208 176.870 -0.051 0.000 1.009 401 L CA -1.194 53.605 54.840 -0.070 0.000 0.819 401 L CB 1.339 43.374 42.059 -0.040 0.000 1.323 401 L HN -0.186 nan 8.230 nan 0.000 0.425 402 D N 1.511 121.902 120.400 -0.016 0.000 2.399 402 D HA 0.251 4.891 4.640 0.000 0.000 0.241 402 D C -0.554 175.913 176.300 0.278 0.000 1.133 402 D CA 0.379 54.442 54.000 0.104 0.000 0.890 402 D CB 0.933 41.760 40.800 0.046 0.000 1.201 402 D HN 0.641 nan 8.370 nan 0.000 0.432 403 N N -0.611 118.260 118.700 0.285 0.000 3.439 403 N HA 0.260 5.000 4.740 0.000 0.000 0.313 403 N C -1.303 174.179 175.510 -0.047 0.000 1.598 403 N CA -0.883 52.308 53.050 0.235 0.000 0.830 403 N CB 0.183 38.686 38.487 0.027 0.000 1.849 403 N HN 0.212 nan 8.380 nan 0.000 0.598 404 F N 1.016 120.687 119.950 -0.464 0.000 2.468 404 F HA 0.286 4.814 4.527 0.000 0.000 0.356 404 F C 0.689 176.006 175.800 -0.806 0.000 1.167 404 F CA -0.591 56.791 58.000 -1.030 0.000 1.135 404 F CB 0.291 38.694 39.000 -0.996 0.000 1.197 404 F HN 0.650 nan 8.300 nan 0.000 0.569 405 E N 7.310 126.914 120.200 -0.993 0.000 2.515 405 E HA 0.148 4.498 4.350 0.000 0.000 0.315 405 E C 0.011 176.169 176.600 -0.736 0.000 1.523 405 E CA 0.115 56.094 56.400 -0.703 0.000 1.704 405 E CB -0.539 29.027 29.700 -0.223 0.000 1.395 405 E HN 0.728 nan 8.360 nan 0.000 0.490 406 W N 0.889 121.576 121.300 -1.022 0.000 1.933 406 W HA -0.477 4.183 4.660 0.000 0.000 0.279 406 W C 1.842 178.146 176.519 -0.357 0.000 1.131 406 W CA 0.871 57.735 57.345 -0.801 0.000 1.071 406 W CB -1.644 27.543 29.460 -0.455 0.000 0.881 406 W HN 0.330 nan 8.180 nan 0.000 0.547 407 A N 0.102 123.215 122.820 0.489 0.000 2.178 407 A HA -0.150 4.170 4.320 0.000 0.000 0.218 407 A C 1.611 179.352 177.584 0.262 0.000 1.157 407 A CA 1.990 54.316 52.037 0.482 0.000 0.689 407 A CB -0.554 18.810 19.000 0.607 0.000 0.787 407 A HN 0.474 nan 8.150 nan 0.000 0.465 408 E N -0.852 119.409 120.200 0.101 0.000 2.442 408 E HA 0.242 4.592 4.350 0.000 0.000 0.195 408 E C 1.440 178.031 176.600 -0.014 0.000 1.030 408 E CA 0.670 57.087 56.400 0.029 0.000 0.869 408 E CB -0.319 29.370 29.700 -0.018 0.000 0.857 408 E HN 0.663 nan 8.360 nan 0.000 0.505 409 G N 1.131 109.778 108.800 -0.254 0.000 2.539 409 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 409 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 409 G C 0.259 174.859 174.900 -0.501 0.000 1.233 409 G CA 0.227 45.141 45.100 -0.309 0.000 0.936 409 G HN 0.270 nan 8.290 nan 0.000 0.571 410 Y N 1.180 121.460 120.300 -0.034 0.000 2.466 410 Y HA 0.199 4.749 4.550 0.000 0.000 0.272 410 Y C 2.424 178.325 175.900 0.001 0.000 1.169 410 Y CA 0.674 58.678 58.100 -0.161 0.000 1.285 410 Y CB -0.017 38.169 38.460 -0.456 0.000 1.078 410 Y HN 0.440 nan 8.280 nan 0.000 0.523 411 N N 0.136 118.906 118.700 0.116 0.000 2.453 411 N HA -0.062 4.678 4.740 0.000 0.000 0.183 411 N C -0.120 175.375 175.510 -0.025 0.000 1.041 411 N CA 0.864 53.943 53.050 0.048 0.000 0.900 411 N CB 0.084 38.490 38.487 -0.135 0.000 0.961 411 N HN -0.025 nan 8.380 nan 0.000 0.443 412 M N 1.045 120.635 119.600 -0.016 0.000 2.134 412 M HA 0.315 4.795 4.480 0.000 0.000 0.310 412 M C -0.774 175.570 176.300 0.073 0.000 0.966 412 M CA -0.240 55.045 55.300 -0.024 0.000 0.922 412 M CB 1.737 34.328 32.600 -0.015 0.000 1.537 412 M HN -0.104 nan 8.290 nan 0.000 0.424 413 R N 2.092 122.593 120.500 0.002 0.000 2.229 413 R HA 0.427 4.767 4.340 0.000 0.000 0.328 413 R C -0.245 176.023 176.300 -0.054 0.000 1.009 413 R CA -0.136 55.998 56.100 0.056 0.000 0.864 413 R CB 1.094 31.422 30.300 0.047 0.000 1.085 413 R HN 0.528 nan 8.270 nan 0.000 0.453 414 F N 0.195 120.141 119.950 -0.006 0.000 2.706 414 F HA 0.250 4.777 4.527 0.000 0.000 0.313 414 F C 1.456 177.220 175.800 -0.061 0.000 1.096 414 F CA -0.314 57.687 58.000 0.003 0.000 1.219 414 F CB 0.984 40.074 39.000 0.149 0.000 1.051 414 F HN 0.626 nan 8.300 nan 0.000 0.568 415 G N -0.106 108.740 108.800 0.077 0.000 2.537 415 G HA2 0.304 4.264 3.960 0.000 0.000 0.273 415 G HA3 0.304 4.264 3.960 0.000 0.000 0.273 415 G C 0.697 175.606 174.900 0.014 0.000 1.189 415 G CA -0.419 44.679 45.100 -0.002 0.000 0.881 415 G HN 0.097 nan 8.290 nan 0.000 0.535 416 M N -0.072 119.539 119.600 0.019 0.000 2.510 416 M HA 0.281 4.761 4.480 0.000 0.000 0.256 416 M C 0.138 176.481 176.300 0.073 0.000 1.132 416 M CA 0.824 56.168 55.300 0.074 0.000 1.105 416 M CB 0.236 32.902 32.600 0.110 0.000 1.375 416 M HN 0.240 nan 8.290 nan 0.000 0.477 417 I N 0.146 120.729 120.570 0.022 0.000 2.418 417 I HA 0.194 4.364 4.170 0.000 0.000 0.287 417 I C -0.014 176.085 176.117 -0.031 0.000 1.008 417 I CA -0.766 60.508 61.300 -0.043 0.000 1.104 417 I CB 1.331 39.284 38.000 -0.078 0.000 1.264 417 I HN 0.063 nan 8.210 nan 0.000 0.438 418 H N 6.670 125.671 119.070 -0.115 0.000 2.683 418 H HA 0.376 4.932 4.556 0.000 0.000 0.339 418 H C -1.405 173.803 175.328 -0.200 0.000 1.081 418 H CA 0.016 55.986 56.048 -0.129 0.000 1.432 418 H CB 1.438 31.136 29.762 -0.106 0.000 1.462 418 H HN 0.276 nan 8.280 nan 0.000 0.557 419 V N 5.869 125.307 119.914 -0.794 0.000 2.483 419 V HA 0.025 4.146 4.120 0.000 0.000 0.297 419 V C -0.047 175.366 176.094 -1.134 0.000 1.027 419 V CA -0.908 60.927 62.300 -0.775 0.000 0.855 419 V CB 1.654 33.022 31.823 -0.759 0.000 0.995 419 V HN 0.762 nan 8.190 nan 0.000 0.424 420 D N 3.962 124.010 120.400 -0.588 0.000 2.393 420 D HA 0.233 4.874 4.640 0.000 0.000 0.232 420 D C 0.702 176.759 176.300 -0.404 0.000 1.192 420 D CA -0.294 53.489 54.000 -0.362 0.000 0.882 420 D CB 0.828 41.595 40.800 -0.055 0.000 1.038 420 D HN 0.371 nan 8.370 nan 0.000 0.499 421 F N 2.411 122.274 119.950 -0.145 0.000 2.494 421 F HA -0.033 4.494 4.527 0.000 0.000 0.298 421 F C 2.272 177.986 175.800 -0.142 0.000 1.106 421 F CA 0.539 58.421 58.000 -0.196 0.000 1.452 421 F CB -0.137 38.652 39.000 -0.351 0.000 1.085 421 F HN 0.302 nan 8.300 nan 0.000 0.569 422 R N -0.628 119.883 120.500 0.018 0.000 2.100 422 R HA -0.023 4.317 4.340 0.000 0.000 0.220 422 R C 1.994 178.287 176.300 -0.012 0.000 1.091 422 R CA 1.755 57.860 56.100 0.009 0.000 0.986 422 R CB -0.476 29.831 30.300 0.013 0.000 0.888 422 R HN 0.368 nan 8.270 nan 0.000 0.444 423 T N -3.496 111.037 114.554 -0.035 0.000 2.959 423 T HA 0.089 4.440 4.350 0.000 0.000 0.254 423 T C 0.674 175.344 174.700 -0.051 0.000 1.003 423 T CA -0.337 61.741 62.100 -0.037 0.000 0.950 423 T CB 0.676 69.522 68.868 -0.036 0.000 1.090 423 T HN -0.051 nan 8.240 nan 0.000 0.503 424 Q N -0.125 119.625 119.800 -0.084 0.000 2.374 424 Q HA -0.122 4.219 4.340 0.000 0.000 0.218 424 Q C -0.062 175.874 176.000 -0.107 0.000 0.691 424 Q CA 0.452 56.198 55.803 -0.095 0.000 1.340 424 Q CB -2.552 26.165 28.738 -0.035 0.000 1.498 424 Q HN 0.581 nan 8.270 nan 0.000 0.739 425 V N 1.903 121.757 119.914 -0.101 0.000 2.572 425 V HA 0.080 4.201 4.120 0.000 0.000 0.291 425 V C 0.896 176.934 176.094 -0.094 0.000 1.039 425 V CA 0.380 62.632 62.300 -0.079 0.000 1.055 425 V CB 0.823 32.616 31.823 -0.051 0.000 0.969 425 V HN 0.101 nan 8.190 nan 0.000 0.482 426 R N 2.925 123.373 120.500 -0.086 0.000 2.312 426 R HA 0.581 4.921 4.340 0.000 0.000 0.311 426 R C -0.253 176.004 176.300 -0.072 0.000 1.004 426 R CA -0.105 55.939 56.100 -0.094 0.000 0.902 426 R CB 1.292 31.528 30.300 -0.107 0.000 1.073 426 R HN 0.749 nan 8.270 nan 0.000 0.457 427 T N 5.512 120.040 114.554 -0.042 0.000 2.963 427 T HA 0.319 4.669 4.350 0.000 0.000 0.328 427 T C -2.582 172.056 174.700 -0.105 0.000 1.048 427 T CA -1.597 60.469 62.100 -0.057 0.000 1.033 427 T CB 1.585 70.433 68.868 -0.033 0.000 1.010 427 T HN 0.258 nan 8.240 nan 0.000 0.469 428 P HA 0.105 nan 4.420 nan 0.000 0.262 428 P C 0.072 177.251 177.300 -0.203 0.000 1.182 428 P CA -0.038 62.755 63.100 -0.510 0.000 0.761 428 P CB 0.542 31.493 31.700 -1.248 0.000 0.795 429 K N 2.569 122.921 120.400 -0.080 0.000 2.117 429 K HA 0.124 4.444 4.320 0.000 0.000 0.240 429 K C 1.422 178.124 176.600 0.170 0.000 1.031 429 K CA -0.523 55.798 56.287 0.056 0.000 0.909 429 K CB 0.390 32.929 32.500 0.064 0.000 1.097 429 K HN 0.362 nan 8.250 nan 0.000 0.492 430 E N 0.655 120.983 120.200 0.212 0.000 2.153 430 E HA -0.160 4.191 4.350 0.000 0.000 0.194 430 E C 1.942 178.732 176.600 0.316 0.000 0.988 430 E CA 1.578 58.163 56.400 0.308 0.000 0.811 430 E CB -0.293 29.514 29.700 0.178 0.000 0.746 430 E HN 0.664 nan 8.360 nan 0.000 0.466 431 S N 0.183 116.018 115.700 0.224 0.000 2.399 431 S HA -0.205 4.265 4.470 0.000 0.000 0.231 431 S C 2.112 176.937 174.600 0.375 0.000 1.022 431 S CA 0.962 59.328 58.200 0.276 0.000 0.983 431 S CB -0.677 62.615 63.200 0.154 0.000 0.803 431 S HN 0.361 nan 8.310 nan 0.000 0.480 432 Y N 1.927 122.266 120.300 0.066 0.000 2.114 432 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 432 Y C 2.039 177.890 175.900 -0.083 0.000 1.143 432 Y CA 1.568 59.624 58.100 -0.074 0.000 1.135 432 Y CB -0.785 37.466 38.460 -0.349 0.000 0.980 432 Y HN 0.223 nan 8.280 nan 0.000 0.499 433 Y N -1.723 118.826 120.300 0.414 0.000 2.293 433 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 433 Y C 2.294 178.266 175.900 0.120 0.000 1.137 433 Y CA 1.401 59.641 58.100 0.233 0.000 1.202 433 Y CB -1.262 37.334 38.460 0.226 0.000 0.990 433 Y HN 0.430 nan 8.280 nan 0.000 0.537 434 W N -0.531 120.863 121.300 0.157 0.000 2.379 434 W HA -0.284 4.376 4.660 0.000 0.000 0.307 434 W C 2.239 178.764 176.519 0.010 0.000 1.200 434 W CA 1.616 59.004 57.345 0.072 0.000 1.297 434 W CB -1.008 28.505 29.460 0.090 0.000 1.140 434 W HN 0.136 nan 8.180 nan 0.000 0.507 435 Y N 1.682 121.873 120.300 -0.180 0.000 2.181 435 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 435 Y C 2.855 178.398 175.900 -0.595 0.000 1.146 435 Y CA 2.544 60.330 58.100 -0.523 0.000 1.164 435 Y CB -1.004 37.358 38.460 -0.163 0.000 0.982 435 Y HN 0.009 nan 8.280 nan 0.000 0.515 436 R N 0.351 120.584 120.500 -0.446 0.000 2.117 436 R HA -0.220 4.120 4.340 0.000 0.000 0.243 436 R C 1.971 177.970 176.300 -0.503 0.000 1.143 436 R CA 1.850 57.651 56.100 -0.499 0.000 0.968 436 R CB -0.481 29.607 30.300 -0.355 0.000 0.863 436 R HN 0.480 nan 8.270 nan 0.000 0.444 437 N N -0.230 118.186 118.700 -0.473 0.000 2.106 437 N HA -0.131 4.609 4.740 0.000 0.000 0.188 437 N C 1.862 176.940 175.510 -0.721 0.000 1.029 437 N CA 1.555 54.301 53.050 -0.507 0.000 0.848 437 N CB 0.051 38.289 38.487 -0.414 0.000 1.007 437 N HN 0.055 nan 8.380 nan 0.000 0.423 438 V N 1.744 121.095 119.914 -0.939 0.000 2.261 438 V HA -0.203 3.918 4.120 0.000 0.000 0.246 438 V C 2.601 177.986 176.094 -1.183 0.000 1.047 438 V CA 1.822 63.489 62.300 -1.055 0.000 1.015 438 V CB -0.768 30.304 31.823 -1.253 0.000 0.642 438 V HN 0.281 nan 8.190 nan 0.000 0.446 439 V N -1.875 117.166 119.914 -1.455 0.000 2.515 439 V HA -0.149 3.971 4.120 0.000 0.000 0.250 439 V C 2.154 177.809 176.094 -0.732 0.000 1.058 439 V CA 2.323 63.698 62.300 -1.541 0.000 1.064 439 V CB -0.610 30.384 31.823 -1.382 0.000 0.675 439 V HN 0.483 nan 8.190 nan 0.000 0.461 440 S N 1.209 116.561 115.700 -0.580 0.000 2.395 440 S HA -0.028 4.442 4.470 0.000 0.000 0.225 440 S C 1.833 176.264 174.600 -0.281 0.000 1.027 440 S CA 1.360 59.358 58.200 -0.337 0.000 0.965 440 S CB -0.479 62.548 63.200 -0.288 0.000 0.812 440 S HN 0.671 nan 8.310 nan 0.000 0.482 441 N N 1.521 119.956 118.700 -0.443 0.000 2.376 441 N HA 0.034 4.774 4.740 0.000 0.000 0.177 441 N C 0.551 175.923 175.510 -0.230 0.000 1.024 441 N CA 0.280 53.035 53.050 -0.492 0.000 0.893 441 N CB -0.465 37.312 38.487 -1.184 0.000 0.980 441 N HN 0.522 nan 8.380 nan 0.000 0.439 442 N N -0.633 117.958 118.700 -0.181 0.000 2.829 442 N HA -0.137 4.603 4.740 0.000 0.000 0.250 442 N C -1.278 174.514 175.510 0.470 0.000 1.090 442 N CA 0.351 53.538 53.050 0.229 0.000 0.781 442 N CB -0.737 37.973 38.487 0.372 0.000 1.124 442 N HN 0.399 nan 8.380 nan 0.000 0.559 443 W N -0.187 121.209 121.300 0.161 0.000 3.217 443 W HA 0.655 5.315 4.660 0.000 0.000 0.323 443 W C -1.658 174.947 176.519 0.144 0.000 1.216 443 W CA -0.949 56.552 57.345 0.260 0.000 1.194 443 W CB 0.414 29.969 29.460 0.158 0.000 1.397 443 W HN -0.075 nan 8.180 nan 0.000 0.537 444 L N 1.875 123.432 121.223 0.556 0.000 2.333 444 L HA 0.680 5.021 4.340 0.000 0.000 0.269 444 L C -0.741 176.451 176.870 0.536 0.000 1.010 444 L CA -0.464 54.604 54.840 0.379 0.000 0.818 444 L CB 2.102 44.401 42.059 0.400 0.000 1.306 444 L HN 0.582 nan 8.230 nan 0.000 0.430 445 E N 1.511 121.967 120.200 0.426 0.000 2.263 445 E HA 0.464 4.815 4.350 0.000 0.000 0.268 445 E C -1.525 175.287 176.600 0.353 0.000 0.884 445 E CA -0.614 56.028 56.400 0.404 0.000 0.766 445 E CB 1.469 31.386 29.700 0.361 0.000 1.196 445 E HN 0.752 nan 8.360 nan 0.000 0.416 446 T N 2.182 116.951 114.554 0.358 0.000 2.799 446 T HA 0.631 4.982 4.350 0.000 0.000 0.286 446 T C 0.020 174.826 174.700 0.178 0.000 0.973 446 T CA -0.831 61.429 62.100 0.266 0.000 1.035 446 T CB 1.266 70.312 68.868 0.297 0.000 0.932 446 T HN 0.399 nan 8.240 nan 0.000 0.469 447 R N 1.024 121.605 120.500 0.135 0.000 2.837 447 R HA 0.569 4.909 4.340 0.000 0.000 0.271 447 R C -0.094 176.248 176.300 0.070 0.000 0.993 447 R CA -1.227 54.930 56.100 0.095 0.000 0.931 447 R CB 1.716 32.074 30.300 0.096 0.000 1.206 447 R HN 0.401 nan 8.270 nan 0.000 0.474 448 R N 0.000 120.531 120.500 0.051 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 0.038 0.000 0.921 448 R CB 0.000 30.317 30.300 0.028 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535