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 1rev_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTXXXXXX XXXXXXXXXG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLCK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.136 176.117 0.032 0.000 1.063 2 I CA 0.000 61.313 61.300 0.022 0.000 1.566 2 I CB 0.000 38.010 38.000 0.016 0.000 1.214 3 S N 3.831 119.552 115.700 0.034 0.000 2.680 3 S HA 0.771 5.242 4.470 0.003 0.000 0.284 3 S C -2.986 171.638 174.600 0.041 0.000 1.055 3 S CA -0.962 57.264 58.200 0.044 0.000 0.849 3 S CB 1.645 64.875 63.200 0.050 0.000 1.068 3 S HN 0.390 nan 8.310 nan 0.000 0.453 4 P HA 0.749 nan 4.420 nan 0.000 0.342 4 P C 0.898 178.225 177.300 0.045 0.000 1.231 4 P CA -1.137 61.989 63.100 0.044 0.000 0.801 4 P CB 0.046 31.775 31.700 0.048 0.000 1.419 5 I N -2.929 117.666 120.570 0.042 0.000 4.901 5 I HA -0.286 3.886 4.170 0.003 0.000 0.039 5 I C 0.148 176.286 176.117 0.035 0.000 0.640 5 I CA 1.129 62.451 61.300 0.038 0.000 0.242 5 I CB -1.880 36.145 38.000 0.041 0.000 0.356 5 I HN 0.636 nan 8.210 nan 0.000 0.174 6 E N 2.675 122.894 120.200 0.031 0.000 2.166 6 E HA 0.506 4.858 4.350 0.003 0.000 0.275 6 E C -0.462 176.157 176.600 0.032 0.000 0.941 6 E CA -0.381 56.036 56.400 0.029 0.000 0.784 6 E CB 1.794 31.505 29.700 0.019 0.000 1.115 6 E HN 0.703 nan 8.360 nan 0.000 0.399 7 T N 0.083 114.660 114.554 0.039 0.000 2.743 7 T HA 0.240 4.592 4.350 0.003 0.000 0.292 7 T C 0.140 174.866 174.700 0.043 0.000 0.972 7 T CA -0.874 61.253 62.100 0.045 0.000 0.967 7 T CB 1.137 70.039 68.868 0.058 0.000 0.926 7 T HN 0.411 nan 8.240 nan 0.000 0.459 8 V N 6.513 126.443 119.914 0.027 0.000 2.479 8 V HA 0.375 4.497 4.120 0.003 0.000 0.281 8 V C -2.141 173.991 176.094 0.064 0.000 1.031 8 V CA -2.024 60.289 62.300 0.022 0.000 1.038 8 V CB 0.187 31.985 31.823 -0.041 0.000 0.981 8 V HN 0.851 nan 8.190 nan 0.000 0.478 9 P HA 0.197 nan 4.420 nan 0.000 0.271 9 P C -0.777 176.625 177.300 0.169 0.000 1.233 9 P CA 0.185 63.364 63.100 0.133 0.000 0.764 9 P CB 1.077 32.856 31.700 0.131 0.000 0.825 10 V N 4.574 124.596 119.914 0.181 0.000 2.864 10 V HA 0.530 4.652 4.120 0.003 0.000 0.314 10 V C 0.342 176.611 176.094 0.292 0.000 1.073 10 V CA -0.651 61.765 62.300 0.193 0.000 0.956 10 V CB 2.440 34.286 31.823 0.038 0.000 1.023 10 V HN 0.471 nan 8.190 nan 0.000 0.435 11 K N 2.176 122.748 120.400 0.286 0.000 2.482 11 K HA 0.658 4.980 4.320 0.003 0.000 0.257 11 K C -1.292 175.514 176.600 0.343 0.000 0.969 11 K CA -0.877 55.629 56.287 0.365 0.000 0.842 11 K CB 2.795 35.421 32.500 0.211 0.000 1.359 11 K HN 0.417 nan 8.250 nan 0.000 0.441 12 L N 1.647 123.034 121.223 0.274 0.000 2.466 12 L HA 0.262 4.604 4.340 0.003 0.000 0.257 12 L C 0.636 177.526 176.870 0.034 0.000 1.189 12 L CA -0.397 54.504 54.840 0.102 0.000 0.813 12 L CB 0.187 42.147 42.059 -0.165 0.000 1.118 12 L HN 0.397 nan 8.230 nan 0.000 0.471 13 K N 1.141 121.534 120.400 -0.011 0.000 2.397 13 K HA 0.074 4.395 4.320 0.003 0.000 0.265 13 K C -2.245 174.345 176.600 -0.016 0.000 0.982 13 K CA -1.207 55.064 56.287 -0.026 0.000 0.931 13 K CB -0.109 32.368 32.500 -0.038 0.000 0.943 13 K HN 0.279 nan 8.250 nan 0.000 0.501 14 P HA -0.138 nan 4.420 nan 0.000 0.260 14 P C 0.538 177.836 177.300 -0.004 0.000 1.172 14 P CA 1.275 64.374 63.100 -0.002 0.000 0.760 14 P CB 0.315 32.012 31.700 -0.005 0.000 0.773 15 G N 2.648 111.451 108.800 0.004 0.000 2.284 15 G HA2 -0.336 3.626 3.960 0.003 0.000 0.261 15 G HA3 -0.336 3.626 3.960 0.003 0.000 0.261 15 G C 0.323 175.219 174.900 -0.006 0.000 0.997 15 G CA 0.012 45.115 45.100 0.005 0.000 0.621 15 G HN 0.479 nan 8.290 nan 0.000 0.534 16 M N 1.093 120.676 119.600 -0.029 0.000 2.228 16 M HA 0.385 4.866 4.480 0.003 0.000 0.351 16 M C 0.361 176.596 176.300 -0.110 0.000 1.233 16 M CA -0.028 55.236 55.300 -0.059 0.000 1.129 16 M CB 0.722 33.278 32.600 -0.072 0.000 1.604 16 M HN 0.284 nan 8.290 nan 0.000 0.457 17 D N 1.499 121.837 120.400 -0.104 0.000 2.437 17 D HA 0.522 5.164 4.640 0.003 0.000 0.259 17 D C 0.005 176.087 176.300 -0.364 0.000 1.118 17 D CA -0.150 53.770 54.000 -0.133 0.000 1.017 17 D CB 1.192 42.027 40.800 0.058 0.000 1.120 17 D HN 0.628 nan 8.370 nan 0.000 0.541 18 G N 0.001 108.405 108.800 -0.660 0.000 2.634 18 G HA2 0.379 4.341 3.960 0.003 0.000 0.255 18 G HA3 0.379 4.341 3.960 0.003 0.000 0.255 18 G C -2.247 172.470 174.900 -0.304 0.000 1.205 18 G CA -0.894 43.626 45.100 -0.967 0.000 0.884 18 G HN 0.461 nan 8.290 nan 0.000 0.549 19 P HA 0.292 nan 4.420 nan 0.000 0.279 19 P C -0.934 176.498 177.300 0.220 0.000 1.239 19 P CA -0.282 62.860 63.100 0.069 0.000 0.789 19 P CB 1.462 33.209 31.700 0.078 0.000 0.933 20 K N 1.570 122.083 120.400 0.188 0.000 3.206 20 K HA 0.285 4.607 4.320 0.003 0.000 0.180 20 K C -0.530 176.145 176.600 0.125 0.000 1.088 20 K CA -0.401 55.993 56.287 0.178 0.000 0.872 20 K CB 0.728 33.322 32.500 0.157 0.000 0.976 20 K HN 0.200 nan 8.250 nan 0.000 0.564 21 V N 1.404 121.393 119.914 0.125 0.000 2.732 21 V HA 0.158 4.280 4.120 0.003 0.000 0.297 21 V C 0.536 176.695 176.094 0.107 0.000 1.060 21 V CA -0.532 61.839 62.300 0.117 0.000 1.038 21 V CB 1.026 32.924 31.823 0.124 0.000 1.003 21 V HN 0.350 nan 8.190 nan 0.000 0.481 22 K N 2.165 122.635 120.400 0.116 0.000 2.202 22 K HA 0.338 4.660 4.320 0.003 0.000 0.264 22 K C -0.204 176.469 176.600 0.122 0.000 1.010 22 K CA -0.462 55.885 56.287 0.100 0.000 0.940 22 K CB 0.566 33.125 32.500 0.098 0.000 0.983 22 K HN 0.614 nan 8.250 nan 0.000 0.475 23 Q N 2.863 122.706 119.800 0.072 0.000 2.331 23 Q HA 0.050 4.392 4.340 0.003 0.000 0.257 23 Q C -1.355 174.713 176.000 0.113 0.000 0.957 23 Q CA -0.447 55.391 55.803 0.059 0.000 0.923 23 Q CB 0.558 29.286 28.738 -0.017 0.000 1.212 23 Q HN 0.515 nan 8.270 nan 0.000 0.443 24 W N 6.795 128.153 121.300 0.097 0.000 2.223 24 W HA 0.226 4.887 4.660 0.002 0.000 0.334 24 W C -2.263 174.297 176.519 0.070 0.000 1.334 24 W CA -1.816 55.614 57.345 0.141 0.000 1.246 24 W CB 0.540 30.177 29.460 0.295 0.000 1.184 24 W HN 0.581 nan 8.180 nan 0.000 0.563 25 P HA -0.067 nan 4.420 nan 0.000 0.261 25 P C -0.479 176.857 177.300 0.060 0.000 1.173 25 P CA 0.898 63.901 63.100 -0.161 0.000 0.760 25 P CB 0.320 31.824 31.700 -0.327 0.000 0.783 26 L N 2.208 123.434 121.223 0.005 0.000 2.334 26 L HA 0.401 4.743 4.340 0.003 0.000 0.272 26 L C 0.915 177.751 176.870 -0.056 0.000 1.020 26 L CA -0.687 54.153 54.840 -0.000 0.000 0.812 26 L CB 1.523 43.559 42.059 -0.038 0.000 1.264 26 L HN 0.212 nan 8.230 nan 0.000 0.439 27 T N 0.378 114.880 114.554 -0.086 0.000 2.869 27 T HA -0.004 4.348 4.350 0.003 0.000 0.295 27 T C 1.099 175.728 174.700 -0.119 0.000 0.987 27 T CA -0.096 61.940 62.100 -0.107 0.000 1.109 27 T CB 1.041 69.829 68.868 -0.134 0.000 0.932 27 T HN 0.737 nan 8.240 nan 0.000 0.518 28 E N 2.434 122.576 120.200 -0.096 0.000 2.169 28 E HA -0.288 4.064 4.350 0.003 0.000 0.202 28 E C 1.773 178.296 176.600 -0.129 0.000 1.016 28 E CA 1.967 58.310 56.400 -0.095 0.000 0.817 28 E CB 0.064 29.724 29.700 -0.066 0.000 0.736 28 E HN 0.823 nan 8.360 nan 0.000 0.462 29 E N -0.156 119.956 120.200 -0.148 0.000 2.072 29 E HA -0.202 4.150 4.350 0.003 0.000 0.191 29 E C 1.920 178.273 176.600 -0.413 0.000 0.985 29 E CA 0.993 57.264 56.400 -0.214 0.000 0.801 29 E CB 0.153 29.765 29.700 -0.146 0.000 0.750 29 E HN 0.096 nan 8.360 nan 0.000 0.452 30 K N 0.530 120.697 120.400 -0.388 0.000 2.025 30 K HA -0.115 4.206 4.320 0.003 0.000 0.207 30 K C 2.260 178.663 176.600 -0.329 0.000 1.049 30 K CA 0.908 56.926 56.287 -0.448 0.000 0.933 30 K CB -0.455 31.878 32.500 -0.278 0.000 0.714 30 K HN 0.293 nan 8.250 nan 0.000 0.438 31 I N 1.518 121.959 120.570 -0.215 0.000 2.127 31 I HA -0.324 3.848 4.170 0.003 0.000 0.241 31 I C 2.395 178.422 176.117 -0.151 0.000 1.075 31 I CA 1.503 62.715 61.300 -0.147 0.000 1.334 31 I CB -0.211 37.726 38.000 -0.105 0.000 1.040 31 I HN 0.175 nan 8.210 nan 0.000 0.405 32 K N 0.655 120.952 120.400 -0.172 0.000 2.032 32 K HA -0.209 4.113 4.320 0.003 0.000 0.209 32 K C 2.248 178.739 176.600 -0.181 0.000 1.048 32 K CA 1.663 57.862 56.287 -0.146 0.000 0.927 32 K CB -0.348 32.074 32.500 -0.130 0.000 0.712 32 K HN 0.352 nan 8.250 nan 0.000 0.441 33 A N 1.503 124.118 122.820 -0.342 0.000 1.908 33 A HA -0.151 4.170 4.320 0.003 0.000 0.218 33 A C 2.128 179.588 177.584 -0.206 0.000 1.181 33 A CA 1.308 53.099 52.037 -0.411 0.000 0.627 33 A CB -0.650 17.748 19.000 -1.002 0.000 0.818 33 A HN 0.174 nan 8.150 nan 0.000 0.445 34 L N -0.541 120.571 121.223 -0.185 0.000 2.083 34 L HA -0.149 4.193 4.340 0.003 0.000 0.209 34 L C 2.514 179.372 176.870 -0.020 0.000 1.083 34 L CA 1.014 55.803 54.840 -0.084 0.000 0.752 34 L CB -0.535 41.481 42.059 -0.071 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 V N -0.077 119.823 119.914 -0.024 0.000 2.307 35 V HA -0.276 3.846 4.120 0.003 0.000 0.245 35 V C 2.454 178.553 176.094 0.008 0.000 1.045 35 V CA 1.931 64.242 62.300 0.019 0.000 1.024 35 V CB -0.430 31.393 31.823 0.000 0.000 0.651 35 V HN 0.505 nan 8.190 nan 0.000 0.449 36 E N 0.302 120.493 120.200 -0.016 0.000 2.058 36 E HA -0.226 4.126 4.350 0.003 0.000 0.194 36 E C 2.200 178.798 176.600 -0.004 0.000 0.997 36 E CA 1.865 58.263 56.400 -0.003 0.000 0.801 36 E CB -0.165 29.538 29.700 0.005 0.000 0.746 36 E HN 0.605 nan 8.360 nan 0.000 0.450 37 I N 0.505 121.069 120.570 -0.009 0.000 2.202 37 I HA -0.299 3.873 4.170 0.003 0.000 0.242 37 I C 2.567 178.647 176.117 -0.062 0.000 1.091 37 I CA 0.706 61.998 61.300 -0.014 0.000 1.368 37 I CB -0.366 37.636 38.000 0.002 0.000 1.058 37 I HN 0.342 nan 8.210 nan 0.000 0.410 38 C N 0.504 119.761 119.300 -0.073 0.000 2.432 38 C HA -0.108 4.354 4.460 0.003 0.000 0.280 38 C C 2.997 177.877 174.990 -0.184 0.000 1.353 38 C CA 1.276 60.180 59.018 -0.191 0.000 1.766 38 C CB -1.062 26.570 27.740 -0.180 0.000 1.924 38 C HN 0.521 nan 8.230 nan 0.000 0.509 39 T N 1.207 115.732 114.554 -0.048 0.000 2.857 39 T HA -0.153 4.199 4.350 0.003 0.000 0.266 39 T C 1.736 176.406 174.700 -0.051 0.000 1.048 39 T CA 1.693 63.784 62.100 -0.015 0.000 1.139 39 T CB -0.313 68.564 68.868 0.015 0.000 0.874 39 T HN 0.828 nan 8.240 nan 0.000 0.455 40 E N 1.377 121.543 120.200 -0.056 0.000 2.077 40 E HA -0.114 4.238 4.350 0.003 0.000 0.193 40 E C 2.110 178.650 176.600 -0.099 0.000 0.989 40 E CA 1.041 57.408 56.400 -0.056 0.000 0.800 40 E CB -0.471 29.208 29.700 -0.035 0.000 0.746 40 E HN 0.417 nan 8.360 nan 0.000 0.452 41 M N 0.717 120.222 119.600 -0.158 0.000 2.296 41 M HA -0.113 4.368 4.480 0.003 0.000 0.265 41 M C 2.371 178.541 176.300 -0.217 0.000 1.064 41 M CA 1.456 56.615 55.300 -0.235 0.000 1.109 41 M CB -0.126 32.276 32.600 -0.329 0.000 1.396 41 M HN 0.234 nan 8.290 nan 0.000 0.430 42 E N 0.828 120.916 120.200 -0.187 0.000 2.046 42 E HA -0.174 4.178 4.350 0.003 0.000 0.190 42 E C 1.818 178.378 176.600 -0.068 0.000 0.982 42 E CA 1.096 57.424 56.400 -0.120 0.000 0.800 42 E CB 0.205 29.884 29.700 -0.034 0.000 0.756 42 E HN 0.422 nan 8.360 nan 0.000 0.449 43 K N 0.522 120.890 120.400 -0.054 0.000 2.063 43 K HA -0.163 4.159 4.320 0.003 0.000 0.208 43 K C 1.769 178.346 176.600 -0.039 0.000 1.048 43 K CA 1.556 57.822 56.287 -0.035 0.000 0.928 43 K CB -0.073 32.411 32.500 -0.026 0.000 0.713 43 K HN 0.130 nan 8.250 nan 0.000 0.442 44 E N -0.215 119.950 120.200 -0.058 0.000 2.505 44 E HA -0.012 4.340 4.350 0.003 0.000 0.197 44 E C 0.747 177.314 176.600 -0.054 0.000 1.111 44 E CA 0.256 56.625 56.400 -0.052 0.000 0.887 44 E CB 0.046 29.705 29.700 -0.069 0.000 0.913 44 E HN 0.500 nan 8.360 nan 0.000 0.517 45 G N 1.582 110.348 108.800 -0.056 0.000 2.186 45 G HA2 -0.416 3.546 3.960 0.003 0.000 0.266 45 G HA3 -0.416 3.546 3.960 0.003 0.000 0.266 45 G C 0.928 175.792 174.900 -0.060 0.000 0.982 45 G CA 1.028 46.102 45.100 -0.044 0.000 0.670 45 G HN 0.322 nan 8.290 nan 0.000 0.533 46 K N -0.402 119.925 120.400 -0.121 0.000 2.097 46 K HA 0.183 4.504 4.320 0.003 0.000 0.205 46 K C 1.584 178.085 176.600 -0.165 0.000 1.050 46 K CA 1.469 57.663 56.287 -0.155 0.000 0.938 46 K CB -0.010 32.282 32.500 -0.347 0.000 0.718 46 K HN 0.828 nan 8.250 nan 0.000 0.442 47 I N -3.941 116.493 120.570 -0.226 0.000 3.145 47 I HA 0.447 4.619 4.170 0.003 0.000 0.313 47 I C -1.030 175.021 176.117 -0.110 0.000 1.122 47 I CA -0.987 60.163 61.300 -0.249 0.000 0.987 47 I CB 2.579 40.284 38.000 -0.490 0.000 1.236 47 I HN -0.330 nan 8.210 nan 0.000 0.453 48 S N 1.129 116.816 115.700 -0.021 0.000 2.536 48 S HA 0.409 4.881 4.470 0.003 0.000 0.271 48 S C -0.980 173.677 174.600 0.096 0.000 1.134 48 S CA -0.939 57.289 58.200 0.047 0.000 0.897 48 S CB 2.017 65.219 63.200 0.003 0.000 1.094 48 S HN 0.507 nan 8.310 nan 0.000 0.473 49 K N 2.298 122.724 120.400 0.044 0.000 2.382 49 K HA 0.313 4.635 4.320 0.003 0.000 0.275 49 K C 0.059 176.580 176.600 -0.132 0.000 1.009 49 K CA 0.136 56.334 56.287 -0.149 0.000 0.970 49 K CB 0.161 32.545 32.500 -0.193 0.000 0.934 49 K HN 0.582 nan 8.250 nan 0.000 0.479 50 I N -1.647 118.814 120.570 -0.182 0.000 2.863 50 I HA 0.572 4.743 4.170 0.003 0.000 0.311 50 I C 0.427 176.464 176.117 -0.134 0.000 1.026 50 I CA -1.091 60.129 61.300 -0.133 0.000 1.077 50 I CB 1.683 39.611 38.000 -0.119 0.000 1.262 50 I HN 0.513 nan 8.210 nan 0.000 0.461 51 G N 1.238 109.975 108.800 -0.105 0.000 2.531 51 G HA2 0.530 4.492 3.960 0.003 0.000 0.313 51 G HA3 0.530 4.492 3.960 0.003 0.000 0.313 51 G C -1.958 172.883 174.900 -0.100 0.000 1.238 51 G CA -1.307 43.734 45.100 -0.098 0.000 0.994 51 G HN 0.634 nan 8.290 nan 0.000 0.493 52 P HA 0.027 nan 4.420 nan 0.000 0.258 52 P C 0.556 177.799 177.300 -0.096 0.000 1.319 52 P CA 0.505 63.549 63.100 -0.092 0.000 0.785 52 P CB 0.391 32.044 31.700 -0.080 0.000 1.252 53 E N -0.631 119.511 120.200 -0.096 0.000 2.481 53 E HA 0.024 4.375 4.350 0.003 0.000 0.198 53 E C -0.088 176.432 176.600 -0.134 0.000 1.027 53 E CA -0.110 56.230 56.400 -0.100 0.000 0.900 53 E CB -0.376 29.278 29.700 -0.077 0.000 0.993 53 E HN 0.060 nan 8.360 nan 0.000 0.482 54 N N 2.401 121.013 118.700 -0.146 0.000 2.511 54 N HA 0.164 4.906 4.740 0.003 0.000 0.249 54 N C -1.841 173.518 175.510 -0.251 0.000 0.971 54 N CA -1.891 51.047 53.050 -0.187 0.000 0.938 54 N CB 1.789 40.219 38.487 -0.094 0.000 1.131 54 N HN -0.131 nan 8.380 nan 0.000 0.505 55 P HA 0.071 nan 4.420 nan 0.000 0.251 55 P C -0.320 176.795 177.300 -0.308 0.000 1.223 55 P CA 0.195 63.064 63.100 -0.386 0.000 0.796 55 P CB 0.169 31.614 31.700 -0.425 0.000 1.068 56 Y N 0.915 121.234 120.300 0.033 0.000 2.314 56 Y HA 0.398 4.949 4.550 0.003 0.000 0.334 56 Y C 1.217 177.152 175.900 0.058 0.000 1.266 56 Y CA -0.487 57.653 58.100 0.066 0.000 1.391 56 Y CB 0.219 38.751 38.460 0.120 0.000 1.306 56 Y HN -0.072 nan 8.280 nan 0.000 0.558 57 N N -0.699 118.162 118.700 0.269 0.000 2.555 57 N HA 0.308 5.050 4.740 0.003 0.000 0.265 57 N C -2.006 173.599 175.510 0.158 0.000 1.135 57 N CA -0.344 52.812 53.050 0.176 0.000 0.925 57 N CB 1.903 40.456 38.487 0.110 0.000 1.662 57 N HN 0.640 nan 8.380 nan 0.000 0.489 58 T N 2.655 117.286 114.554 0.129 0.000 2.928 58 T HA 0.455 4.807 4.350 0.003 0.000 0.296 58 T C -2.819 171.861 174.700 -0.033 0.000 1.000 58 T CA -0.886 61.236 62.100 0.036 0.000 0.989 58 T CB 2.175 71.007 68.868 -0.060 0.000 1.005 58 T HN 0.298 nan 8.240 nan 0.000 0.442 59 P HA 0.296 nan 4.420 nan 0.000 0.271 59 P C -0.718 176.333 177.300 -0.415 0.000 1.216 59 P CA -0.452 62.533 63.100 -0.192 0.000 0.776 59 P CB 0.525 32.212 31.700 -0.022 0.000 0.881 60 V N 0.449 119.972 119.914 -0.652 0.000 2.864 60 V HA 0.772 4.894 4.120 0.003 0.000 0.314 60 V C -0.847 174.679 176.094 -0.946 0.000 1.073 60 V CA -0.790 61.143 62.300 -0.613 0.000 0.956 60 V CB 1.689 33.266 31.823 -0.410 0.000 1.023 60 V HN 0.294 nan 8.190 nan 0.000 0.435 61 F N 0.163 120.071 119.950 -0.069 0.000 2.685 61 F HA 0.896 5.425 4.527 0.003 0.000 0.315 61 F C 0.132 175.870 175.800 -0.103 0.000 1.126 61 F CA -0.502 57.436 58.000 -0.104 0.000 0.950 61 F CB 2.037 40.942 39.000 -0.160 0.000 1.360 61 F HN 0.862 nan 8.300 nan 0.000 0.469 62 A N 2.054 124.917 122.820 0.072 0.000 2.304 62 A HA 0.875 5.196 4.320 0.003 0.000 0.314 62 A C -0.715 176.936 177.584 0.111 0.000 1.187 62 A CA -0.553 51.510 52.037 0.044 0.000 0.810 62 A CB 0.488 19.401 19.000 -0.145 0.000 1.183 62 A HN 0.744 nan 8.150 nan 0.000 0.487 63 I N -1.434 119.249 120.570 0.190 0.000 3.237 63 I HA 0.858 5.030 4.170 0.003 0.000 0.308 63 I C -0.445 175.811 176.117 0.232 0.000 1.093 63 I CA -1.333 60.068 61.300 0.168 0.000 1.001 63 I CB 1.759 39.839 38.000 0.134 0.000 1.245 63 I HN 0.379 nan 8.210 nan 0.000 0.485 64 K N 1.785 122.227 120.400 0.070 0.000 2.244 64 K HA 0.419 4.741 4.320 0.003 0.000 0.260 64 K C -0.978 175.560 176.600 -0.103 0.000 0.951 64 K CA -0.498 55.734 56.287 -0.092 0.000 0.826 64 K CB 1.409 33.778 32.500 -0.218 0.000 1.108 64 K HN 0.509 nan 8.250 nan 0.000 0.433 65 K N 2.232 122.557 120.400 -0.125 0.000 2.355 65 K HA 0.028 4.349 4.320 0.003 0.000 0.270 65 K C -0.271 176.246 176.600 -0.137 0.000 1.003 65 K CA -0.305 55.915 56.287 -0.112 0.000 0.957 65 K CB 0.423 32.865 32.500 -0.097 0.000 0.939 65 K HN 0.327 nan 8.250 nan 0.000 0.482 66 K N 2.798 123.117 120.400 -0.134 0.000 2.419 66 K HA -0.104 4.218 4.320 0.003 0.000 0.282 66 K C -0.851 175.680 176.600 -0.115 0.000 1.056 66 K CA 0.446 56.650 56.287 -0.139 0.000 1.035 66 K CB -0.296 32.111 32.500 -0.154 0.000 0.921 66 K HN 0.579 nan 8.250 nan 0.000 0.472 67 D N 2.232 122.563 120.400 -0.115 0.000 2.904 67 D HA -0.208 4.433 4.640 0.003 0.000 0.231 67 D C -1.657 174.585 176.300 -0.097 0.000 1.185 67 D CA 1.636 55.578 54.000 -0.097 0.000 0.783 67 D CB -0.923 39.832 40.800 -0.074 0.000 0.961 67 D HN 0.525 nan 8.370 nan 0.000 0.409 68 S N -0.175 115.451 115.700 -0.123 0.000 2.602 68 S HA 0.358 4.829 4.470 0.003 0.000 0.301 68 S C 0.352 174.842 174.600 -0.183 0.000 1.091 68 S CA -0.083 58.043 58.200 -0.124 0.000 0.895 68 S CB 0.740 63.877 63.200 -0.105 0.000 1.090 68 S HN 0.326 nan 8.310 nan 0.000 0.449 69 T N 1.688 116.135 114.554 -0.178 0.000 3.565 69 T HA 0.318 4.670 4.350 0.003 0.000 0.248 69 T C -0.016 174.494 174.700 -0.317 0.000 1.033 69 T CA -0.161 61.785 62.100 -0.257 0.000 0.952 69 T CB -0.497 68.267 68.868 -0.172 0.000 1.072 69 T HN 0.259 nan 8.240 nan 0.000 0.609 70 K N 1.207 121.434 120.400 -0.288 0.000 2.292 70 K HA 0.375 4.697 4.320 0.003 0.000 0.257 70 K C -0.789 175.686 176.600 -0.209 0.000 0.940 70 K CA -0.696 55.467 56.287 -0.207 0.000 0.811 70 K CB 1.529 33.989 32.500 -0.068 0.000 1.120 70 K HN 0.405 nan 8.250 nan 0.000 0.428 71 W N 1.722 123.013 121.300 -0.014 0.000 2.237 71 W HA 0.400 5.062 4.660 0.002 0.000 0.335 71 W C 0.850 177.368 176.519 -0.002 0.000 1.230 71 W CA -0.523 56.813 57.345 -0.015 0.000 1.253 71 W CB 0.755 30.206 29.460 -0.015 0.000 1.129 71 W HN 0.208 nan 8.180 nan 0.000 0.590 72 R N 2.516 123.177 120.500 0.268 0.000 2.502 72 R HA 0.223 4.565 4.340 0.003 0.000 0.300 72 R C -0.659 175.737 176.300 0.160 0.000 0.984 72 R CA -0.972 55.231 56.100 0.171 0.000 0.882 72 R CB 1.244 31.611 30.300 0.112 0.000 1.180 72 R HN 0.519 nan 8.270 nan 0.000 0.444 73 K N 3.823 124.299 120.400 0.127 0.000 2.412 73 K HA 0.089 4.410 4.320 0.003 0.000 0.281 73 K C -1.003 175.667 176.600 0.117 0.000 1.027 73 K CA -0.210 56.124 56.287 0.078 0.000 0.989 73 K CB 0.557 33.071 32.500 0.024 0.000 0.935 73 K HN 0.322 nan 8.250 nan 0.000 0.475 74 L N 5.300 126.598 121.223 0.126 0.000 2.356 74 L HA 0.401 4.743 4.340 0.003 0.000 0.277 74 L C -1.548 175.416 176.870 0.158 0.000 0.996 74 L CA -0.569 54.388 54.840 0.195 0.000 0.822 74 L CB 1.981 44.192 42.059 0.254 0.000 1.256 74 L HN 0.373 nan 8.230 nan 0.000 0.413 75 V N 3.922 123.910 119.914 0.123 0.000 2.409 75 V HA 0.300 4.422 4.120 0.003 0.000 0.291 75 V C -0.402 175.681 176.094 -0.018 0.000 1.020 75 V CA -0.666 61.570 62.300 -0.107 0.000 0.848 75 V CB 1.404 32.988 31.823 -0.399 0.000 0.990 75 V HN 0.722 nan 8.190 nan 0.000 0.430 76 D N 3.910 124.339 120.400 0.048 0.000 2.545 76 D HA 0.110 4.752 4.640 0.003 0.000 0.227 76 D C 0.527 176.856 176.300 0.049 0.000 1.150 76 D CA -0.086 54.014 54.000 0.167 0.000 1.046 76 D CB -0.055 40.971 40.800 0.377 0.000 1.098 76 D HN 0.416 nan 8.370 nan 0.000 0.502 77 F N 1.479 121.540 119.950 0.186 0.000 2.804 77 F HA 0.172 4.701 4.527 0.003 0.000 0.303 77 F C 2.123 178.023 175.800 0.167 0.000 1.154 77 F CA -0.097 58.016 58.000 0.189 0.000 1.401 77 F CB -0.014 39.130 39.000 0.239 0.000 1.106 77 F HN 0.192 nan 8.300 nan 0.000 0.568 78 R N 0.243 120.893 120.500 0.250 0.000 2.133 78 R HA -0.283 4.059 4.340 0.003 0.000 0.245 78 R C 2.092 178.474 176.300 0.137 0.000 1.137 78 R CA 2.181 58.367 56.100 0.143 0.000 0.947 78 R CB -0.465 29.843 30.300 0.014 0.000 0.865 78 R HN 0.198 nan 8.270 nan 0.000 0.437 79 E N 0.796 121.076 120.200 0.132 0.000 2.051 79 E HA -0.171 4.181 4.350 0.003 0.000 0.192 79 E C 1.838 178.523 176.600 0.142 0.000 0.991 79 E CA 0.941 57.407 56.400 0.110 0.000 0.799 79 E CB -0.265 29.493 29.700 0.097 0.000 0.748 79 E HN 0.168 nan 8.360 nan 0.000 0.449 80 L N 1.031 122.389 121.223 0.225 0.000 2.012 80 L HA -0.227 4.115 4.340 0.003 0.000 0.210 80 L C 1.639 178.697 176.870 0.312 0.000 1.073 80 L CA 2.005 57.006 54.840 0.269 0.000 0.748 80 L CB -0.766 41.550 42.059 0.428 0.000 0.891 80 L HN 0.147 nan 8.230 nan 0.000 0.431 81 N N 0.017 118.916 118.700 0.333 0.000 2.149 81 N HA -0.229 4.513 4.740 0.003 0.000 0.188 81 N C 1.821 177.403 175.510 0.121 0.000 1.019 81 N CA 1.473 54.661 53.050 0.231 0.000 0.857 81 N CB -0.299 38.291 38.487 0.171 0.000 0.997 81 N HN 0.446 nan 8.380 nan 0.000 0.426 82 K N 0.476 120.935 120.400 0.100 0.000 2.288 82 K HA 0.083 4.405 4.320 0.003 0.000 0.201 82 K C 1.428 178.046 176.600 0.031 0.000 1.048 82 K CA 0.622 56.937 56.287 0.046 0.000 0.956 82 K CB 0.199 32.720 32.500 0.035 0.000 0.746 82 K HN 0.166 nan 8.250 nan 0.000 0.461 83 R N -0.445 120.088 120.500 0.054 0.000 2.334 83 R HA 0.088 4.430 4.340 0.003 0.000 0.212 83 R C 0.047 176.379 176.300 0.054 0.000 0.897 83 R CA 0.117 56.225 56.100 0.015 0.000 1.056 83 R CB 0.732 31.007 30.300 -0.041 0.000 1.046 83 R HN -0.056 nan 8.270 nan 0.000 0.513 84 T N 2.781 117.415 114.554 0.133 0.000 2.869 84 T HA 0.049 4.401 4.350 0.003 0.000 0.295 84 T C 0.131 174.785 174.700 -0.078 0.000 0.987 84 T CA -0.399 61.806 62.100 0.176 0.000 1.109 84 T CB 1.236 70.294 68.868 0.316 0.000 0.932 84 T HN 0.236 nan 8.240 nan 0.000 0.518 85 Q N 2.343 122.041 119.800 -0.170 0.000 2.428 85 Q HA 0.117 4.459 4.340 0.003 0.000 0.276 85 Q C -0.763 174.829 176.000 -0.680 0.000 1.059 85 Q CA -0.181 55.419 55.803 -0.338 0.000 0.923 85 Q CB 0.072 28.623 28.738 -0.312 0.000 1.283 85 Q HN 0.537 nan 8.270 nan 0.000 0.447 86 D N 0.701 120.830 120.400 -0.452 0.000 2.371 86 D HA 0.220 4.861 4.640 0.003 0.000 0.242 86 D C -1.077 174.899 176.300 -0.540 0.000 1.218 86 D CA 0.000 53.769 54.000 -0.385 0.000 0.945 86 D CB 0.388 41.097 40.800 -0.152 0.000 1.137 86 D HN 0.398 nan 8.370 nan 0.000 0.464 87 F N 0.731 120.693 119.950 0.021 0.000 2.359 87 F HA 0.290 4.819 4.527 0.003 0.000 0.369 87 F C -0.450 175.491 175.800 0.236 0.000 1.084 87 F CA -0.836 57.216 58.000 0.086 0.000 1.096 87 F CB 0.119 39.074 39.000 -0.076 0.000 1.335 87 F HN 0.397 nan 8.300 nan 0.000 0.457 88 W N 1.024 122.387 121.300 0.105 0.000 2.697 88 W HA -0.250 4.412 4.660 0.003 0.000 0.190 88 W C 0.504 177.044 176.519 0.035 0.000 0.643 88 W CA -0.333 57.048 57.345 0.060 0.000 0.589 88 W CB -0.657 28.843 29.460 0.067 0.000 1.644 88 W HN 0.522 nan 8.180 nan 0.000 0.369 89 E N -2.598 117.756 120.200 0.257 0.000 2.249 89 E HA 0.590 4.941 4.350 0.003 0.000 0.170 89 E C 0.360 177.047 176.600 0.145 0.000 0.969 89 E CA -0.472 56.008 56.400 0.132 0.000 0.844 89 E CB 0.894 30.613 29.700 0.032 0.000 2.113 89 E HN 0.319 nan 8.360 nan 0.000 0.438 90 V N -0.185 119.777 119.914 0.080 0.000 0.691 90 V HA -0.372 3.750 4.120 0.003 0.000 0.092 90 V C 0.311 176.456 176.094 0.085 0.000 0.770 90 V CA 1.648 63.993 62.300 0.075 0.000 3.097 90 V CB -1.461 30.409 31.823 0.078 0.000 0.182 90 V HN 0.933 nan 8.190 nan 0.000 0.067 91 Q N 1.864 121.715 119.800 0.085 0.000 2.780 91 Q HA 0.467 4.809 4.340 0.003 0.000 0.234 91 Q C -0.627 175.416 176.000 0.072 0.000 1.355 91 Q CA 0.064 55.908 55.803 0.069 0.000 0.919 91 Q CB -0.462 28.309 28.738 0.055 0.000 1.645 91 Q HN 0.613 nan 8.270 nan 0.000 0.568 92 L N 2.575 123.842 121.223 0.075 0.000 2.270 92 L HA 0.375 4.717 4.340 0.003 0.000 0.286 92 L C 0.733 177.637 176.870 0.055 0.000 1.059 92 L CA -0.719 54.161 54.840 0.066 0.000 0.839 92 L CB 0.969 43.079 42.059 0.086 0.000 1.221 92 L HN 0.694 nan 8.230 nan 0.000 0.431 93 G N 3.035 111.857 108.800 0.037 0.000 2.916 93 G HA2 0.316 4.278 3.960 0.003 0.000 0.280 93 G HA3 0.316 4.278 3.960 0.003 0.000 0.280 93 G C 0.285 175.219 174.900 0.056 0.000 0.758 93 G CA 0.223 45.347 45.100 0.039 0.000 1.993 93 G HN 0.686 nan 8.290 nan 0.000 0.564 94 I N 1.019 121.643 120.570 0.090 0.000 5.362 94 I HA 0.224 4.396 4.170 0.003 0.000 0.359 94 I C -1.031 175.226 176.117 0.233 0.000 1.172 94 I CA -0.028 61.359 61.300 0.146 0.000 1.577 94 I CB -0.273 37.791 38.000 0.107 0.000 1.845 94 I HN 0.245 nan 8.210 nan 0.000 0.632 95 P HA -0.267 nan 4.420 nan 0.000 0.240 95 P C -0.382 177.070 177.300 0.253 0.000 0.765 95 P CA 2.132 65.349 63.100 0.195 0.000 1.100 95 P CB -0.081 31.696 31.700 0.128 0.000 0.753 96 H N -3.251 115.803 119.070 -0.026 0.000 3.179 96 H HA 0.204 4.762 4.556 0.003 0.000 0.301 96 H C -2.795 172.388 175.328 -0.242 0.000 1.382 96 H CA -1.146 54.730 56.048 -0.286 0.000 1.605 96 H CB 0.346 29.949 29.762 -0.265 0.000 2.343 96 H HN -0.028 nan 8.280 nan 0.000 0.372 97 P HA 0.207 nan 4.420 nan 0.000 0.274 97 P C 0.552 177.582 177.300 -0.450 0.000 1.291 97 P CA 0.136 62.972 63.100 -0.441 0.000 0.815 97 P CB 1.165 32.651 31.700 -0.357 0.000 0.897 98 A N 4.165 126.868 122.820 -0.195 0.000 2.024 98 A HA -0.082 4.240 4.320 0.003 0.000 0.220 98 A C 2.228 179.725 177.584 -0.146 0.000 1.164 98 A CA 1.822 53.793 52.037 -0.110 0.000 0.643 98 A CB -1.233 17.744 19.000 -0.039 0.000 0.806 98 A HN 0.565 nan 8.150 nan 0.000 0.451 99 G N -0.362 108.349 108.800 -0.149 0.000 2.422 99 G HA2 -0.091 3.871 3.960 0.003 0.000 0.218 99 G HA3 -0.091 3.871 3.960 0.003 0.000 0.218 99 G C 1.406 176.209 174.900 -0.161 0.000 1.140 99 G CA 0.987 46.010 45.100 -0.129 0.000 0.775 99 G HN 0.482 nan 8.290 nan 0.000 0.545 100 L N 1.640 122.731 121.223 -0.220 0.000 2.081 100 L HA -0.100 4.242 4.340 0.003 0.000 0.212 100 L C 2.896 179.629 176.870 -0.229 0.000 1.080 100 L CA 2.483 57.192 54.840 -0.218 0.000 0.754 100 L CB -0.323 41.563 42.059 -0.288 0.000 0.893 100 L HN 0.414 nan 8.230 nan 0.000 0.433 101 K N -0.771 119.485 120.400 -0.238 0.000 2.288 101 K HA -0.162 4.160 4.320 0.003 0.000 0.201 101 K C 1.655 178.092 176.600 -0.271 0.000 1.048 101 K CA 1.354 57.483 56.287 -0.263 0.000 0.956 101 K CB -0.293 32.081 32.500 -0.210 0.000 0.746 101 K HN 0.391 nan 8.250 nan 0.000 0.461 102 K N 1.057 121.337 120.400 -0.199 0.000 2.314 102 K HA 0.053 4.374 4.320 0.003 0.000 0.198 102 K C 0.484 176.983 176.600 -0.169 0.000 1.045 102 K CA 0.088 56.277 56.287 -0.164 0.000 0.988 102 K CB 0.108 32.541 32.500 -0.111 0.000 0.783 102 K HN -0.034 nan 8.250 nan 0.000 0.484 103 K N 1.613 121.907 120.400 -0.178 0.000 2.402 103 K HA -0.060 4.261 4.320 0.003 0.000 0.265 103 K C 0.874 177.368 176.600 -0.176 0.000 0.978 103 K CA 0.639 56.833 56.287 -0.154 0.000 0.913 103 K CB 0.460 32.878 32.500 -0.137 0.000 0.954 103 K HN -0.070 nan 8.250 nan 0.000 0.511 104 K N -0.101 120.220 120.400 -0.132 0.000 2.166 104 K HA 0.090 4.412 4.320 0.003 0.000 0.201 104 K C -0.189 176.386 176.600 -0.041 0.000 1.052 104 K CA 0.626 56.855 56.287 -0.097 0.000 0.969 104 K CB 0.439 32.894 32.500 -0.076 0.000 0.761 104 K HN 0.302 nan 8.250 nan 0.000 0.459 105 S N 0.481 116.071 115.700 -0.184 0.000 2.575 105 S HA 0.416 4.887 4.470 0.003 0.000 0.278 105 S C -1.183 173.198 174.600 -0.365 0.000 1.139 105 S CA -0.811 57.174 58.200 -0.358 0.000 0.954 105 S CB 2.549 65.365 63.200 -0.640 0.000 1.054 105 S HN -0.142 nan 8.310 nan 0.000 0.483 106 V N 2.752 122.515 119.914 -0.252 0.000 2.638 106 V HA 0.610 4.731 4.120 0.003 0.000 0.306 106 V C -0.306 175.806 176.094 0.030 0.000 1.052 106 V CA -0.536 61.739 62.300 -0.040 0.000 0.885 106 V CB 2.249 34.054 31.823 -0.029 0.000 0.999 106 V HN 0.909 nan 8.190 nan 0.000 0.424 107 T N 3.589 118.226 114.554 0.138 0.000 2.888 107 T HA 0.655 5.007 4.350 0.003 0.000 0.284 107 T C -0.489 174.200 174.700 -0.019 0.000 1.017 107 T CA -0.503 61.646 62.100 0.081 0.000 1.022 107 T CB 1.969 70.888 68.868 0.084 0.000 1.013 107 T HN 0.346 nan 8.240 nan 0.000 0.465 108 V N 3.554 123.430 119.914 -0.063 0.000 2.417 108 V HA 0.489 4.611 4.120 0.003 0.000 0.291 108 V C -0.765 175.242 176.094 -0.145 0.000 1.024 108 V CA -0.757 61.423 62.300 -0.200 0.000 0.861 108 V CB 1.253 32.952 31.823 -0.206 0.000 0.985 108 V HN 0.598 nan 8.190 nan 0.000 0.436 109 L N 3.719 124.829 121.223 -0.188 0.000 2.341 109 L HA 0.510 4.851 4.340 0.003 0.000 0.278 109 L C -0.109 176.662 176.870 -0.165 0.000 1.005 109 L CA -0.173 54.579 54.840 -0.147 0.000 0.818 109 L CB 1.714 43.692 42.059 -0.135 0.000 1.259 109 L HN 0.611 nan 8.230 nan 0.000 0.418 110 D N 1.983 122.296 120.400 -0.145 0.000 2.483 110 D HA 0.148 4.789 4.640 0.003 0.000 0.220 110 D C 0.512 176.697 176.300 -0.192 0.000 1.173 110 D CA -0.183 53.724 54.000 -0.156 0.000 0.964 110 D CB 0.654 41.375 40.800 -0.131 0.000 1.046 110 D HN 0.259 nan 8.370 nan 0.000 0.517 111 V N 2.047 121.819 119.914 -0.236 0.000 3.350 111 V HA 0.400 4.522 4.120 0.003 0.000 0.354 111 V C 1.659 177.420 176.094 -0.555 0.000 1.257 111 V CA 0.152 62.260 62.300 -0.321 0.000 1.323 111 V CB 0.048 31.707 31.823 -0.274 0.000 1.201 111 V HN 0.380 nan 8.190 nan 0.000 0.447 112 G N 0.372 108.880 108.800 -0.486 0.000 2.422 112 G HA2 -0.155 3.807 3.960 0.003 0.000 0.218 112 G HA3 -0.155 3.807 3.960 0.003 0.000 0.218 112 G C 1.073 175.470 174.900 -0.839 0.000 1.140 112 G CA 0.808 45.525 45.100 -0.639 0.000 0.775 112 G HN 0.526 nan 8.290 nan 0.000 0.545 113 D N 1.046 121.072 120.400 -0.623 0.000 2.309 113 D HA -0.014 4.628 4.640 0.003 0.000 0.212 113 D C 2.651 178.624 176.300 -0.545 0.000 0.968 113 D CA 0.836 54.471 54.000 -0.609 0.000 0.882 113 D CB -0.081 40.596 40.800 -0.205 0.000 0.918 113 D HN 0.332 nan 8.370 nan 0.000 0.503 114 A N 0.180 122.595 122.820 -0.676 0.000 2.070 114 A HA -0.196 4.125 4.320 0.003 0.000 0.220 114 A C 1.604 178.733 177.584 -0.758 0.000 1.159 114 A CA 0.891 52.513 52.037 -0.692 0.000 0.656 114 A CB -0.647 17.788 19.000 -0.943 0.000 0.800 114 A HN 0.190 nan 8.150 nan 0.000 0.453 115 Y N -1.381 118.508 120.300 -0.686 0.000 2.314 115 Y HA -0.031 4.521 4.550 0.003 0.000 0.293 115 Y C 1.767 177.631 175.900 -0.059 0.000 1.129 115 Y CA -0.043 57.787 58.100 -0.450 0.000 1.201 115 Y CB -0.972 37.253 38.460 -0.392 0.000 0.999 115 Y HN 0.332 nan 8.280 nan 0.000 0.541 116 F N 0.296 120.294 119.950 0.081 0.000 2.529 116 F HA -0.162 4.366 4.527 0.003 0.000 0.297 116 F C 2.225 178.081 175.800 0.092 0.000 1.114 116 F CA 0.871 58.931 58.000 0.100 0.000 1.467 116 F CB -1.383 37.663 39.000 0.076 0.000 1.096 116 F HN 0.084 nan 8.300 nan 0.000 0.586 117 S N -2.035 113.821 115.700 0.258 0.000 2.556 117 S HA 0.247 4.719 4.470 0.003 0.000 0.216 117 S C 0.334 175.053 174.600 0.198 0.000 0.970 117 S CA -0.203 58.121 58.200 0.206 0.000 0.912 117 S CB -0.300 63.014 63.200 0.191 0.000 0.790 117 S HN -0.085 nan 8.310 nan 0.000 0.504 118 V N 4.402 124.448 119.914 0.219 0.000 2.448 118 V HA 0.498 4.620 4.120 0.003 0.000 0.295 118 V C -2.406 173.784 176.094 0.160 0.000 1.025 118 V CA -2.310 60.102 62.300 0.187 0.000 0.859 118 V CB 1.782 33.736 31.823 0.218 0.000 0.988 118 V HN 0.173 nan 8.190 nan 0.000 0.431 119 P HA 0.220 nan 4.420 nan 0.000 0.274 119 P C -0.908 176.452 177.300 0.099 0.000 1.237 119 P CA -0.391 62.775 63.100 0.110 0.000 0.793 119 P CB 1.503 33.254 31.700 0.085 0.000 0.977 120 L N 1.904 123.186 121.223 0.097 0.000 2.309 120 L HA 0.373 4.715 4.340 0.003 0.000 0.282 120 L C -0.051 176.867 176.870 0.081 0.000 1.036 120 L CA -0.573 54.312 54.840 0.074 0.000 0.806 120 L CB 0.362 42.454 42.059 0.056 0.000 1.220 120 L HN 0.254 nan 8.230 nan 0.000 0.429 121 D N 2.596 123.046 120.400 0.084 0.000 2.570 121 D HA -0.126 4.516 4.640 0.003 0.000 0.243 121 D C 1.226 177.594 176.300 0.113 0.000 1.171 121 D CA 0.682 54.744 54.000 0.103 0.000 0.879 121 D CB 0.810 41.686 40.800 0.128 0.000 1.143 121 D HN 0.702 nan 8.370 nan 0.000 0.511 122 E N 3.309 123.559 120.200 0.084 0.000 2.197 122 E HA -0.311 4.041 4.350 0.003 0.000 0.205 122 E C 0.808 177.441 176.600 0.056 0.000 1.029 122 E CA 2.219 58.657 56.400 0.064 0.000 0.828 122 E CB -0.038 29.690 29.700 0.048 0.000 0.737 122 E HN 0.657 nan 8.360 nan 0.000 0.464 123 D N -1.200 119.248 120.400 0.080 0.000 2.183 123 D HA -0.113 4.529 4.640 0.003 0.000 0.203 123 D C 1.645 177.962 176.300 0.029 0.000 0.969 123 D CA 0.825 54.858 54.000 0.054 0.000 0.842 123 D CB -0.300 40.553 40.800 0.089 0.000 0.957 123 D HN 0.289 nan 8.370 nan 0.000 0.484 124 F N 2.179 122.116 119.950 -0.021 0.000 2.456 124 F HA 0.012 4.540 4.527 0.003 0.000 0.298 124 F C 2.251 177.981 175.800 -0.116 0.000 1.104 124 F CA 0.520 58.515 58.000 -0.008 0.000 1.435 124 F CB 0.115 39.148 39.000 0.055 0.000 1.078 124 F HN -0.261 nan 8.300 nan 0.000 0.546 125 R N 0.902 121.437 120.500 0.059 0.000 2.153 125 R HA -0.269 4.073 4.340 0.003 0.000 0.252 125 R C 2.205 178.472 176.300 -0.054 0.000 1.158 125 R CA 2.176 58.293 56.100 0.029 0.000 0.975 125 R CB -0.636 29.691 30.300 0.044 0.000 0.871 125 R HN 0.431 nan 8.270 nan 0.000 0.450 126 K N -0.430 119.841 120.400 -0.215 0.000 2.097 126 K HA -0.161 4.161 4.320 0.003 0.000 0.206 126 K C 1.464 178.014 176.600 -0.084 0.000 1.049 126 K CA 1.532 57.717 56.287 -0.170 0.000 0.933 126 K CB -0.398 31.965 32.500 -0.228 0.000 0.717 126 K HN 0.156 nan 8.250 nan 0.000 0.442 127 Y N 2.803 122.967 120.300 -0.228 0.000 2.403 127 Y HA -0.101 4.450 4.550 0.003 0.000 0.291 127 Y C 2.358 178.201 175.900 -0.096 0.000 1.143 127 Y CA 1.278 59.130 58.100 -0.413 0.000 1.257 127 Y CB -0.918 36.986 38.460 -0.925 0.000 0.984 127 Y HN 0.339 nan 8.280 nan 0.000 0.550 128 T N -2.069 112.591 114.554 0.176 0.000 3.219 128 T HA 0.475 4.827 4.350 0.003 0.000 0.249 128 T C 0.828 175.831 174.700 0.505 0.000 1.099 128 T CA 0.043 62.400 62.100 0.428 0.000 0.988 128 T CB -0.783 68.326 68.868 0.401 0.000 0.999 128 T HN 0.226 nan 8.240 nan 0.000 0.550 129 A N 1.756 124.768 122.820 0.320 0.000 2.531 129 A HA 0.525 4.847 4.320 0.003 0.000 0.236 129 A C -0.025 177.741 177.584 0.303 0.000 1.062 129 A CA -0.367 51.805 52.037 0.225 0.000 0.760 129 A CB -0.473 18.619 19.000 0.153 0.000 0.995 129 A HN 0.839 nan 8.150 nan 0.000 0.501 130 F N -1.029 118.990 119.950 0.114 0.000 2.662 130 F HA 0.795 5.323 4.527 0.003 0.000 0.312 130 F C -0.484 175.338 175.800 0.038 0.000 1.113 130 F CA -0.794 57.237 58.000 0.052 0.000 0.951 130 F CB 1.425 40.444 39.000 0.031 0.000 1.344 130 F HN 0.356 nan 8.300 nan 0.000 0.462 131 T N 2.914 117.605 114.554 0.228 0.000 2.879 131 T HA 0.549 4.901 4.350 0.003 0.000 0.290 131 T C -0.853 173.916 174.700 0.115 0.000 0.993 131 T CA -0.269 61.877 62.100 0.077 0.000 0.975 131 T CB 1.469 70.337 68.868 0.000 0.000 0.981 131 T HN 0.528 nan 8.240 nan 0.000 0.439 132 I N 6.661 127.290 120.570 0.098 0.000 2.396 132 I HA 0.285 4.457 4.170 0.003 0.000 0.289 132 I C -1.646 174.464 176.117 -0.011 0.000 1.056 132 I CA -1.969 59.373 61.300 0.070 0.000 1.365 132 I CB 0.687 38.745 38.000 0.097 0.000 1.407 132 I HN 0.391 nan 8.210 nan 0.000 0.509 133 P HA 0.267 nan 4.420 nan 0.000 0.277 133 P C -1.063 176.203 177.300 -0.055 0.000 1.271 133 P CA -0.505 62.565 63.100 -0.051 0.000 0.795 133 P CB 1.118 32.784 31.700 -0.058 0.000 1.101 134 S N -0.335 115.329 115.700 -0.060 0.000 2.536 134 S HA 0.437 4.909 4.470 0.003 0.000 0.287 134 S C 0.118 174.682 174.600 -0.060 0.000 1.101 134 S CA -0.917 57.248 58.200 -0.059 0.000 0.950 134 S CB 0.538 63.703 63.200 -0.057 0.000 1.056 134 S HN 0.181 nan 8.310 nan 0.000 0.481 135 I N 3.067 123.603 120.570 -0.057 0.000 2.821 135 I HA 0.039 4.211 4.170 0.003 0.000 0.294 135 I C 1.328 177.415 176.117 -0.051 0.000 1.210 135 I CA 0.771 62.038 61.300 -0.054 0.000 1.430 135 I CB -1.353 36.618 38.000 -0.048 0.000 1.356 135 I HN 1.118 nan 8.210 nan 0.000 0.563 136 N N 5.077 123.745 118.700 -0.053 0.000 2.710 136 N HA -0.306 4.436 4.740 0.003 0.000 0.249 136 N C 0.410 175.890 175.510 -0.050 0.000 1.059 136 N CA 1.181 54.201 53.050 -0.050 0.000 0.720 136 N CB -1.376 37.087 38.487 -0.041 0.000 0.983 136 N HN 0.824 nan 8.380 nan 0.000 0.544 137 N N -1.376 117.291 118.700 -0.055 0.000 2.661 137 N HA -0.277 4.465 4.740 0.003 0.000 0.249 137 N C 0.189 175.670 175.510 -0.049 0.000 1.142 137 N CA 1.165 54.183 53.050 -0.054 0.000 0.727 137 N CB -0.567 37.888 38.487 -0.053 0.000 1.099 137 N HN 0.692 nan 8.380 nan 0.000 0.558 138 E N -0.638 119.534 120.200 -0.046 0.000 2.333 138 E HA -0.083 4.269 4.350 0.003 0.000 0.198 138 E C 0.339 176.912 176.600 -0.044 0.000 1.007 138 E CA 1.321 57.696 56.400 -0.042 0.000 0.845 138 E CB 0.094 29.771 29.700 -0.038 0.000 0.766 138 E HN 0.553 nan 8.360 nan 0.000 0.507 139 T N -3.127 111.397 114.554 -0.050 0.000 2.933 139 T HA 0.240 4.592 4.350 0.003 0.000 0.305 139 T C -2.402 172.261 174.700 -0.062 0.000 1.092 139 T CA -1.877 60.190 62.100 -0.055 0.000 1.008 139 T CB 1.821 70.655 68.868 -0.056 0.000 1.102 139 T HN -0.342 nan 8.240 nan 0.000 0.469 140 P HA 0.038 nan 4.420 nan 0.000 0.219 140 P C 0.778 178.030 177.300 -0.081 0.000 1.158 140 P CA 2.358 65.415 63.100 -0.073 0.000 0.895 140 P CB -0.351 31.301 31.700 -0.079 0.000 0.792 141 G N -1.714 107.030 108.800 -0.093 0.000 2.764 141 G HA2 -0.034 3.928 3.960 0.003 0.000 0.678 141 G HA3 -0.034 3.928 3.960 0.003 0.000 0.678 141 G C -0.900 173.911 174.900 -0.148 0.000 1.341 141 G CA -0.931 44.109 45.100 -0.101 0.000 0.836 141 G HN 0.110 nan 8.290 nan 0.000 0.632 142 I N 2.942 123.409 120.570 -0.171 0.000 2.363 142 I HA 0.307 4.479 4.170 0.003 0.000 0.292 142 I C 0.906 176.767 176.117 -0.427 0.000 1.075 142 I CA -0.405 60.704 61.300 -0.318 0.000 1.333 142 I CB 0.569 38.391 38.000 -0.297 0.000 1.415 142 I HN 0.214 nan 8.210 nan 0.000 0.502 143 R N 6.202 126.400 120.500 -0.504 0.000 2.407 143 R HA 0.599 4.941 4.340 0.003 0.000 0.303 143 R C -1.211 174.678 176.300 -0.686 0.000 0.981 143 R CA -0.699 55.119 56.100 -0.470 0.000 0.905 143 R CB 1.701 31.828 30.300 -0.288 0.000 1.099 143 R HN 0.434 nan 8.270 nan 0.000 0.459 144 Y N -0.191 119.734 120.300 -0.624 0.000 2.669 144 Y HA 0.310 4.862 4.550 0.003 0.000 0.335 144 Y C 0.179 175.688 175.900 -0.651 0.000 1.116 144 Y CA -0.884 56.786 58.100 -0.717 0.000 1.081 144 Y CB 1.838 39.649 38.460 -1.083 0.000 1.297 144 Y HN 0.498 nan 8.280 nan 0.000 0.484 145 Q N -0.717 118.968 119.800 -0.191 0.000 2.590 145 Q HA 0.546 4.888 4.340 0.003 0.000 0.295 145 Q C -2.265 173.782 176.000 0.077 0.000 0.973 145 Q CA -1.075 54.744 55.803 0.027 0.000 0.768 145 Q CB 2.170 30.935 28.738 0.045 0.000 1.479 145 Q HN 0.608 nan 8.270 nan 0.000 0.419 146 Y N 0.493 120.888 120.300 0.158 0.000 2.352 146 Y HA 0.347 4.898 4.550 0.003 0.000 0.326 146 Y C 0.424 176.367 175.900 0.071 0.000 1.166 146 Y CA -0.135 58.048 58.100 0.139 0.000 1.182 146 Y CB 1.850 40.415 38.460 0.176 0.000 1.216 146 Y HN 0.788 nan 8.280 nan 0.000 0.474 147 N N -0.163 118.661 118.700 0.206 0.000 2.407 147 N HA 0.106 4.848 4.740 0.003 0.000 0.182 147 N C -0.589 175.016 175.510 0.158 0.000 1.079 147 N CA 0.097 53.225 53.050 0.131 0.000 0.882 147 N CB 0.833 39.360 38.487 0.067 0.000 1.106 147 N HN 0.347 nan 8.380 nan 0.000 0.461 148 V N -1.295 118.760 119.914 0.234 0.000 3.177 148 V HA 0.466 4.588 4.120 0.003 0.000 0.319 148 V C 0.136 176.377 176.094 0.246 0.000 1.125 148 V CA -1.263 61.182 62.300 0.243 0.000 1.029 148 V CB 1.169 33.168 31.823 0.294 0.000 1.119 148 V HN -0.051 nan 8.190 nan 0.000 0.452 149 L N 3.655 125.000 121.223 0.203 0.000 2.534 149 L HA 0.261 4.603 4.340 0.003 0.000 0.271 149 L C -1.952 174.984 176.870 0.110 0.000 1.178 149 L CA -0.980 53.923 54.840 0.106 0.000 0.907 149 L CB 0.569 42.648 42.059 0.034 0.000 1.164 149 L HN 0.590 nan 8.230 nan 0.000 0.482 150 P HA 0.108 nan 4.420 nan 0.000 0.278 150 P C -1.177 176.061 177.300 -0.102 0.000 1.238 150 P CA -0.631 62.238 63.100 -0.385 0.000 0.794 150 P CB 0.852 31.863 31.700 -1.149 0.000 0.955 151 Q N 0.492 120.370 119.800 0.131 0.000 2.314 151 Q HA 0.383 4.725 4.340 0.003 0.000 0.258 151 Q C 1.186 177.337 176.000 0.252 0.000 0.954 151 Q CA 0.574 56.500 55.803 0.205 0.000 0.890 151 Q CB 0.255 29.112 28.738 0.199 0.000 1.210 151 Q HN 0.881 nan 8.270 nan 0.000 0.410 152 G N 1.843 110.781 108.800 0.229 0.000 2.217 152 G HA2 -0.262 3.700 3.960 0.003 0.000 0.246 152 G HA3 -0.262 3.700 3.960 0.003 0.000 0.246 152 G C -0.486 174.557 174.900 0.239 0.000 0.990 152 G CA -0.038 45.250 45.100 0.313 0.000 0.627 152 G HN 0.667 nan 8.290 nan 0.000 0.522 153 W N 2.697 123.831 121.300 -0.278 0.000 2.251 153 W HA 0.592 5.253 4.660 0.003 0.000 0.329 153 W C 1.570 177.934 176.519 -0.258 0.000 1.234 153 W CA -0.437 56.641 57.345 -0.444 0.000 1.228 153 W CB 0.894 29.876 29.460 -0.797 0.000 1.135 153 W HN 0.218 nan 8.180 nan 0.000 0.576 154 K N 2.589 122.586 120.400 -0.672 0.000 2.217 154 K HA 0.038 4.360 4.320 0.003 0.000 0.202 154 K C 1.707 177.726 176.600 -0.969 0.000 1.051 154 K CA 1.526 57.438 56.287 -0.625 0.000 0.952 154 K CB -0.558 31.744 32.500 -0.329 0.000 0.736 154 K HN 0.608 nan 8.250 nan 0.000 0.453 155 G N 0.835 108.422 108.800 -2.021 0.000 2.432 155 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 155 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 155 G C 1.336 175.376 174.900 -1.434 0.000 1.135 155 G CA 0.747 44.582 45.100 -2.107 0.000 0.767 155 G HN 0.356 nan 8.290 nan 0.000 0.550 156 S N 1.860 116.899 115.700 -1.103 0.000 2.359 156 S HA -0.113 4.358 4.470 0.003 0.000 0.223 156 S C 0.165 174.271 174.600 -0.824 0.000 1.039 156 S CA 1.739 59.398 58.200 -0.902 0.000 1.042 156 S CB -1.014 61.434 63.200 -1.253 0.000 0.915 156 S HN 0.325 nan 8.310 nan 0.000 0.439 157 P HA 0.012 nan 4.420 nan 0.000 0.217 157 P C 1.436 178.591 177.300 -0.243 0.000 1.150 157 P CA 1.379 64.350 63.100 -0.214 0.000 0.832 157 P CB -0.110 31.486 31.700 -0.174 0.000 0.787 158 A N -0.550 121.982 122.820 -0.479 0.000 1.873 158 A HA -0.163 4.159 4.320 0.003 0.000 0.215 158 A C 2.176 179.458 177.584 -0.505 0.000 1.186 158 A CA 1.442 53.152 52.037 -0.545 0.000 0.616 158 A CB -1.600 16.826 19.000 -0.957 0.000 0.823 158 A HN 0.105 nan 8.150 nan 0.000 0.442 159 I N -2.263 117.978 120.570 -0.549 0.000 2.394 159 I HA -0.160 4.012 4.170 0.003 0.000 0.251 159 I C 2.095 178.123 176.117 -0.148 0.000 1.136 159 I CA 1.196 62.281 61.300 -0.358 0.000 1.425 159 I CB -0.112 37.707 38.000 -0.303 0.000 1.079 159 I HN 0.426 nan 8.210 nan 0.000 0.425 160 F N 1.009 120.825 119.950 -0.224 0.000 2.776 160 F HA 0.009 4.538 4.527 0.003 0.000 0.300 160 F C 2.257 177.996 175.800 -0.102 0.000 1.116 160 F CA 0.206 58.154 58.000 -0.086 0.000 1.375 160 F CB -0.027 39.035 39.000 0.103 0.000 1.109 160 F HN -0.064 nan 8.300 nan 0.000 0.585 161 Q N 0.629 120.367 119.800 -0.103 0.000 2.082 161 Q HA -0.231 4.111 4.340 0.003 0.000 0.211 161 Q C 2.196 178.048 176.000 -0.246 0.000 1.002 161 Q CA 2.802 58.517 55.803 -0.146 0.000 0.868 161 Q CB -0.686 27.954 28.738 -0.163 0.000 0.931 161 Q HN 0.371 nan 8.270 nan 0.000 0.414 162 S N -0.560 114.970 115.700 -0.284 0.000 2.343 162 S HA -0.188 4.283 4.470 0.003 0.000 0.219 162 S C 1.997 176.365 174.600 -0.386 0.000 1.033 162 S CA 1.217 59.249 58.200 -0.279 0.000 1.014 162 S CB -0.882 62.174 63.200 -0.240 0.000 0.915 162 S HN 0.522 nan 8.310 nan 0.000 0.435 163 S N 0.726 116.089 115.700 -0.561 0.000 2.392 163 S HA -0.192 4.280 4.470 0.003 0.000 0.232 163 S C 1.877 175.989 174.600 -0.814 0.000 1.041 163 S CA 1.627 59.384 58.200 -0.738 0.000 1.026 163 S CB -0.358 62.206 63.200 -1.059 0.000 0.845 163 S HN 0.360 nan 8.310 nan 0.000 0.465 164 M N 1.700 120.784 119.600 -0.860 0.000 2.077 164 M HA -0.057 4.425 4.480 0.003 0.000 0.261 164 M C 2.285 178.428 176.300 -0.262 0.000 1.070 164 M CA 2.557 57.611 55.300 -0.410 0.000 1.125 164 M CB -1.411 31.134 32.600 -0.091 0.000 1.339 164 M HN 0.487 nan 8.290 nan 0.000 0.409 165 T N -1.643 112.775 114.554 -0.226 0.000 2.720 165 T HA -0.228 4.124 4.350 0.003 0.000 0.268 165 T C 1.971 176.563 174.700 -0.180 0.000 1.037 165 T CA 1.881 63.888 62.100 -0.155 0.000 1.144 165 T CB -0.704 68.092 68.868 -0.120 0.000 0.864 165 T HN 0.539 nan 8.240 nan 0.000 0.444 166 K N 1.057 121.313 120.400 -0.240 0.000 2.044 166 K HA -0.090 4.232 4.320 0.003 0.000 0.210 166 K C 2.359 178.739 176.600 -0.366 0.000 1.049 166 K CA 1.814 57.951 56.287 -0.249 0.000 0.927 166 K CB -0.476 31.864 32.500 -0.266 0.000 0.713 166 K HN 0.513 nan 8.250 nan 0.000 0.443 167 I N 0.949 121.205 120.570 -0.524 0.000 2.286 167 I HA -0.264 3.907 4.170 0.003 0.000 0.248 167 I C 2.019 177.941 176.117 -0.325 0.000 1.115 167 I CA 1.060 61.887 61.300 -0.789 0.000 1.392 167 I CB -0.112 37.490 38.000 -0.663 0.000 1.065 167 I HN 0.184 nan 8.210 nan 0.000 0.418 168 L N 0.479 121.610 121.223 -0.154 0.000 2.446 168 L HA -0.043 4.299 4.340 0.003 0.000 0.219 168 L C 2.546 179.432 176.870 0.027 0.000 1.116 168 L CA 0.348 55.179 54.840 -0.014 0.000 0.844 168 L CB -0.485 41.555 42.059 -0.031 0.000 0.970 168 L HN 0.332 nan 8.230 nan 0.000 0.457 169 E N 1.333 121.525 120.200 -0.014 0.000 2.130 169 E HA -0.206 4.146 4.350 0.003 0.000 0.196 169 E C -0.795 175.839 176.600 0.057 0.000 0.998 169 E CA 1.092 57.500 56.400 0.014 0.000 0.806 169 E CB -1.323 28.370 29.700 -0.011 0.000 0.738 169 E HN 0.365 nan 8.360 nan 0.000 0.459 170 P HA -0.162 nan 4.420 nan 0.000 0.213 170 P C 1.509 178.850 177.300 0.069 0.000 1.170 170 P CA 1.051 64.232 63.100 0.135 0.000 0.889 170 P CB -0.312 31.575 31.700 0.311 0.000 0.782 171 F N 0.974 120.855 119.950 -0.115 0.000 2.126 171 F HA -0.140 4.389 4.527 0.003 0.000 0.299 171 F C 2.799 178.541 175.800 -0.095 0.000 1.096 171 F CA 1.549 59.427 58.000 -0.204 0.000 1.255 171 F CB -0.541 38.238 39.000 -0.368 0.000 0.997 171 F HN -0.272 nan 8.300 nan 0.000 0.479 172 R N 0.104 120.706 120.500 0.171 0.000 2.091 172 R HA -0.142 4.199 4.340 0.003 0.000 0.238 172 R C 1.961 178.286 176.300 0.041 0.000 1.136 172 R CA 1.658 57.821 56.100 0.106 0.000 0.959 172 R CB -0.131 30.211 30.300 0.070 0.000 0.856 172 R HN 0.208 nan 8.270 nan 0.000 0.437 173 K N -0.931 119.480 120.400 0.017 0.000 2.379 173 K HA -0.036 4.286 4.320 0.003 0.000 0.194 173 K C 1.627 178.204 176.600 -0.038 0.000 1.031 173 K CA 0.344 56.629 56.287 -0.004 0.000 1.037 173 K CB 0.464 32.967 32.500 0.005 0.000 0.824 173 K HN -0.024 nan 8.250 nan 0.000 0.516 174 Q N 0.885 120.634 119.800 -0.086 0.000 2.376 174 Q HA 0.082 4.423 4.340 0.003 0.000 0.206 174 Q C -0.291 175.595 176.000 -0.190 0.000 0.921 174 Q CA 1.006 56.719 55.803 -0.150 0.000 0.911 174 Q CB 0.526 29.131 28.738 -0.222 0.000 1.032 174 Q HN 0.065 nan 8.270 nan 0.000 0.510 175 N N -0.499 118.096 118.700 -0.176 0.000 2.664 175 N HA 0.243 4.985 4.740 0.003 0.000 0.287 175 N C -2.491 173.015 175.510 -0.008 0.000 1.869 175 N CA -0.907 52.070 53.050 -0.122 0.000 0.832 175 N CB 1.400 39.755 38.487 -0.219 0.000 1.293 175 N HN 0.013 nan 8.380 nan 0.000 0.498 176 P HA -0.135 nan 4.420 nan 0.000 0.226 176 P C 0.438 177.750 177.300 0.019 0.000 1.146 176 P CA 1.019 64.127 63.100 0.013 0.000 0.773 176 P CB 0.087 31.787 31.700 0.000 0.000 0.772 177 D N -1.487 118.923 120.400 0.017 0.000 2.349 177 D HA -0.016 4.626 4.640 0.003 0.000 0.224 177 D C 0.361 176.688 176.300 0.045 0.000 1.029 177 D CA 0.283 54.296 54.000 0.021 0.000 0.879 177 D CB -0.174 40.634 40.800 0.014 0.000 0.906 177 D HN 0.154 nan 8.370 nan 0.000 0.528 178 I N 0.466 121.079 120.570 0.070 0.000 2.493 178 I HA 0.195 4.367 4.170 0.003 0.000 0.298 178 I C -0.466 175.699 176.117 0.080 0.000 0.998 178 I CA -1.122 60.239 61.300 0.102 0.000 1.137 178 I CB 2.551 40.660 38.000 0.180 0.000 1.310 178 I HN -0.287 nan 8.210 nan 0.000 0.445 179 V N 6.877 126.831 119.914 0.065 0.000 2.378 179 V HA 0.483 4.604 4.120 0.003 0.000 0.288 179 V C -0.157 175.982 176.094 0.075 0.000 1.016 179 V CA -0.486 61.843 62.300 0.047 0.000 0.840 179 V CB 1.258 33.083 31.823 0.003 0.000 0.994 179 V HN 0.429 nan 8.190 nan 0.000 0.431 180 I N 5.578 126.199 120.570 0.084 0.000 2.389 180 I HA 0.449 4.620 4.170 0.003 0.000 0.288 180 I C -1.250 174.978 176.117 0.185 0.000 0.999 180 I CA -0.748 60.616 61.300 0.106 0.000 1.129 180 I CB 1.679 39.699 38.000 0.033 0.000 1.288 180 I HN 0.609 nan 8.210 nan 0.000 0.444 181 Y N 6.654 127.016 120.300 0.104 0.000 2.391 181 Y HA 0.373 4.925 4.550 0.003 0.000 0.341 181 Y C -0.570 175.491 175.900 0.269 0.000 0.965 181 Y CA -0.677 57.501 58.100 0.130 0.000 1.067 181 Y CB 1.539 40.028 38.460 0.049 0.000 1.199 181 Y HN 0.560 nan 8.280 nan 0.000 0.450 182 Q N 4.960 124.576 119.800 -0.307 0.000 2.222 182 Q HA 0.357 4.699 4.340 0.003 0.000 0.252 182 Q C -2.142 173.615 176.000 -0.406 0.000 0.926 182 Q CA -0.804 54.867 55.803 -0.220 0.000 0.899 182 Q CB 1.406 30.085 28.738 -0.098 0.000 1.250 182 Q HN 0.834 nan 8.270 nan 0.000 0.441 183 Y N 5.862 126.092 120.300 -0.117 0.000 2.307 183 Y HA 0.202 4.753 4.550 0.003 0.000 0.323 183 Y C -0.168 175.835 175.900 0.172 0.000 1.100 183 Y CA -0.545 57.571 58.100 0.027 0.000 1.140 183 Y CB 0.737 39.354 38.460 0.261 0.000 1.159 183 Y HN 0.904 nan 8.280 nan 0.000 0.436 184 M N 1.219 120.718 119.600 -0.167 0.000 7.319 184 M HA -0.397 4.084 4.480 0.003 0.000 0.321 184 M C 0.547 176.943 176.300 0.160 0.000 0.480 184 M CA 2.199 57.507 55.300 0.012 0.000 1.311 184 M CB -1.484 31.213 32.600 0.161 0.000 0.421 184 M HN 0.689 nan 8.290 nan 0.000 0.817 185 D N 0.908 121.419 120.400 0.186 0.000 2.347 185 D HA 0.101 4.743 4.640 0.003 0.000 0.215 185 D C 0.092 176.368 176.300 -0.039 0.000 0.976 185 D CA 0.700 54.722 54.000 0.037 0.000 0.884 185 D CB -0.135 40.678 40.800 0.022 0.000 0.915 185 D HN 0.358 nan 8.370 nan 0.000 0.526 186 D N 0.310 120.755 120.400 0.074 0.000 2.283 186 D HA 0.333 4.974 4.640 0.003 0.000 0.248 186 D C -0.301 175.956 176.300 -0.071 0.000 1.072 186 D CA -0.444 53.540 54.000 -0.026 0.000 0.929 186 D CB 1.896 42.716 40.800 0.033 0.000 1.182 186 D HN -0.100 nan 8.370 nan 0.000 0.433 187 L N 2.375 123.466 121.223 -0.220 0.000 2.372 187 L HA 0.288 4.630 4.340 0.003 0.000 0.274 187 L C -1.599 175.125 176.870 -0.243 0.000 0.988 187 L CA -0.629 54.125 54.840 -0.143 0.000 0.833 187 L CB 0.963 42.948 42.059 -0.122 0.000 1.236 187 L HN 0.225 nan 8.230 nan 0.000 0.410 188 Y N 4.286 124.623 120.300 0.063 0.000 2.341 188 Y HA 0.536 5.088 4.550 0.003 0.000 0.340 188 Y C -0.040 175.896 175.900 0.060 0.000 0.997 188 Y CA -0.657 57.497 58.100 0.090 0.000 1.149 188 Y CB 1.418 39.984 38.460 0.177 0.000 1.171 188 Y HN 0.226 nan 8.280 nan 0.000 0.494 189 V N 3.858 123.850 119.914 0.131 0.000 2.304 189 V HA 0.618 4.740 4.120 0.003 0.000 0.278 189 V C 0.397 176.583 176.094 0.152 0.000 1.018 189 V CA -0.796 61.561 62.300 0.095 0.000 0.814 189 V CB 0.962 32.788 31.823 0.005 0.000 1.021 189 V HN 0.930 nan 8.190 nan 0.000 0.440 190 G N 3.074 111.946 108.800 0.120 0.000 2.434 190 G HA2 0.820 4.781 3.960 0.003 0.000 0.330 190 G HA3 0.820 4.781 3.960 0.003 0.000 0.330 190 G C -0.462 174.494 174.900 0.093 0.000 1.155 190 G CA -0.224 44.923 45.100 0.078 0.000 0.917 190 G HN 1.003 nan 8.290 nan 0.000 0.493 191 S N -0.522 115.207 115.700 0.048 0.000 2.586 191 S HA 0.323 4.795 4.470 0.003 0.000 0.277 191 S C -0.831 173.758 174.600 -0.017 0.000 1.131 191 S CA -0.826 57.413 58.200 0.063 0.000 0.848 191 S CB 1.900 65.218 63.200 0.198 0.000 1.091 191 S HN 0.407 nan 8.310 nan 0.000 0.453 192 D N 0.381 120.778 120.400 -0.005 0.000 2.349 192 D HA 0.208 4.849 4.640 0.003 0.000 0.214 192 D C 0.222 176.518 176.300 -0.006 0.000 1.063 192 D CA 0.078 54.062 54.000 -0.028 0.000 0.847 192 D CB 0.057 40.840 40.800 -0.029 0.000 0.933 192 D HN 0.276 nan 8.370 nan 0.000 0.513 193 L N 1.504 122.748 121.223 0.034 0.000 2.499 193 L HA -0.009 4.333 4.340 0.003 0.000 0.281 193 L C 0.975 177.874 176.870 0.048 0.000 1.234 193 L CA 0.155 55.027 54.840 0.054 0.000 0.839 193 L CB -0.015 42.103 42.059 0.099 0.000 1.104 193 L HN -0.111 nan 8.230 nan 0.000 0.500 194 E N 0.980 121.207 120.200 0.044 0.000 2.437 194 E HA -0.079 4.272 4.350 0.003 0.000 0.263 194 E C 1.063 177.712 176.600 0.081 0.000 1.030 194 E CA 0.147 56.571 56.400 0.040 0.000 0.934 194 E CB 0.319 30.038 29.700 0.031 0.000 0.943 194 E HN 0.407 nan 8.360 nan 0.000 0.444 195 I N 3.831 124.447 120.570 0.076 0.000 2.229 195 I HA -0.255 3.916 4.170 0.003 0.000 0.250 195 I C 1.677 177.884 176.117 0.150 0.000 1.096 195 I CA 2.551 63.930 61.300 0.131 0.000 1.358 195 I CB -0.671 37.395 38.000 0.109 0.000 1.047 195 I HN 0.733 nan 8.210 nan 0.000 0.422 196 G N -0.977 107.880 108.800 0.096 0.000 2.433 196 G HA2 -0.239 3.723 3.960 0.003 0.000 0.216 196 G HA3 -0.239 3.723 3.960 0.003 0.000 0.216 196 G C 1.460 176.407 174.900 0.079 0.000 1.186 196 G CA 0.501 45.647 45.100 0.077 0.000 0.779 196 G HN 0.388 nan 8.290 nan 0.000 0.543 197 Q N -0.203 119.647 119.800 0.082 0.000 2.224 197 Q HA -0.065 4.277 4.340 0.003 0.000 0.203 197 Q C 2.089 178.149 176.000 0.099 0.000 0.970 197 Q CA 1.330 57.178 55.803 0.074 0.000 0.865 197 Q CB -0.450 28.326 28.738 0.063 0.000 0.922 197 Q HN 0.764 nan 8.270 nan 0.000 0.445 198 H N 1.249 120.343 119.070 0.039 0.000 2.270 198 H HA -0.013 4.544 4.556 0.003 0.000 0.299 198 H C 1.918 177.273 175.328 0.044 0.000 1.077 198 H CA 2.006 58.080 56.048 0.043 0.000 1.294 198 H CB 0.200 29.988 29.762 0.044 0.000 1.371 198 H HN 0.066 nan 8.280 nan 0.000 0.491 199 R N -0.678 119.809 120.500 -0.022 0.000 2.120 199 R HA -0.087 4.255 4.340 0.003 0.000 0.234 199 R C 2.307 178.570 176.300 -0.061 0.000 1.123 199 R CA 1.664 57.720 56.100 -0.073 0.000 0.975 199 R CB -0.297 30.020 30.300 0.028 0.000 0.866 199 R HN 0.361 nan 8.270 nan 0.000 0.446 200 T N 1.053 115.598 114.554 -0.014 0.000 2.674 200 T HA -0.162 4.190 4.350 0.003 0.000 0.265 200 T C 1.731 176.437 174.700 0.010 0.000 1.039 200 T CA 1.470 63.574 62.100 0.006 0.000 1.150 200 T CB -0.124 68.757 68.868 0.023 0.000 0.864 200 T HN 0.109 nan 8.240 nan 0.000 0.427 201 K N 0.739 121.144 120.400 0.008 0.000 2.103 201 K HA -0.030 4.292 4.320 0.003 0.000 0.207 201 K C 2.048 178.670 176.600 0.037 0.000 1.048 201 K CA 0.909 57.239 56.287 0.071 0.000 0.930 201 K CB -0.487 32.062 32.500 0.083 0.000 0.716 201 K HN 0.166 nan 8.250 nan 0.000 0.444 202 I N 1.077 121.572 120.570 -0.125 0.000 2.127 202 I HA -0.231 3.941 4.170 0.003 0.000 0.241 202 I C 2.244 178.315 176.117 -0.076 0.000 1.075 202 I CA 1.541 62.741 61.300 -0.166 0.000 1.334 202 I CB -1.222 36.628 38.000 -0.250 0.000 1.040 202 I HN 0.322 nan 8.210 nan 0.000 0.405 203 E N 1.317 121.493 120.200 -0.041 0.000 2.085 203 E HA -0.234 4.118 4.350 0.003 0.000 0.194 203 E C 2.068 178.693 176.600 0.040 0.000 0.994 203 E CA 1.582 57.979 56.400 -0.005 0.000 0.801 203 E CB -0.121 29.581 29.700 0.003 0.000 0.743 203 E HN 0.462 nan 8.360 nan 0.000 0.453 204 E N -0.012 120.240 120.200 0.086 0.000 2.153 204 E HA -0.147 4.205 4.350 0.003 0.000 0.194 204 E C 2.120 178.881 176.600 0.269 0.000 0.988 204 E CA 0.773 57.279 56.400 0.176 0.000 0.811 204 E CB -0.185 29.633 29.700 0.196 0.000 0.746 204 E HN 0.327 nan 8.360 nan 0.000 0.466 205 L N 0.978 122.273 121.223 0.120 0.000 2.093 205 L HA -0.168 4.174 4.340 0.003 0.000 0.208 205 L C 2.326 179.187 176.870 -0.016 0.000 1.085 205 L CA 1.218 55.921 54.840 -0.228 0.000 0.755 205 L CB -0.120 41.526 42.059 -0.687 0.000 0.904 205 L HN 0.113 nan 8.230 nan 0.000 0.435 206 R N -0.323 120.174 120.500 -0.006 0.000 2.103 206 R HA -0.253 4.089 4.340 0.003 0.000 0.234 206 R C 2.140 178.481 176.300 0.068 0.000 1.132 206 R CA 2.034 58.142 56.100 0.012 0.000 0.925 206 R CB -0.486 29.809 30.300 -0.008 0.000 0.842 206 R HN 0.365 nan 8.270 nan 0.000 0.430 207 Q N -0.505 119.348 119.800 0.089 0.000 2.181 207 Q HA -0.175 4.167 4.340 0.003 0.000 0.205 207 Q C 1.998 178.079 176.000 0.136 0.000 0.980 207 Q CA 1.366 57.222 55.803 0.088 0.000 0.862 207 Q CB -0.372 28.411 28.738 0.075 0.000 0.905 207 Q HN 0.464 nan 8.270 nan 0.000 0.429 208 H N -0.014 119.136 119.070 0.133 0.000 2.456 208 H HA -0.053 4.505 4.556 0.003 0.000 0.296 208 H C 1.484 176.996 175.328 0.307 0.000 1.079 208 H CA 1.099 57.287 56.048 0.233 0.000 1.322 208 H CB 0.165 30.144 29.762 0.362 0.000 1.388 208 H HN 0.269 nan 8.280 nan 0.000 0.538 209 L N -0.007 121.350 121.223 0.223 0.000 2.127 209 L HA -0.118 4.224 4.340 0.003 0.000 0.203 209 L C 2.716 179.674 176.870 0.145 0.000 1.080 209 L CA 0.068 55.017 54.840 0.182 0.000 0.768 209 L CB -0.261 41.856 42.059 0.097 0.000 0.924 209 L HN 0.225 nan 8.230 nan 0.000 0.444 210 L N 0.457 121.729 121.223 0.082 0.000 2.127 210 L HA -0.223 4.119 4.340 0.003 0.000 0.211 210 L C 2.745 179.624 176.870 0.015 0.000 1.089 210 L CA 1.561 56.427 54.840 0.043 0.000 0.757 210 L CB -1.041 41.031 42.059 0.021 0.000 0.899 210 L HN 0.324 nan 8.230 nan 0.000 0.434 211 R N -0.338 120.140 120.500 -0.035 0.000 2.154 211 R HA -0.222 4.120 4.340 0.003 0.000 0.248 211 R C 1.631 177.769 176.300 -0.271 0.000 1.155 211 R CA 1.523 57.482 56.100 -0.235 0.000 0.979 211 R CB -0.305 29.724 30.300 -0.451 0.000 0.869 211 R HN 0.385 nan 8.270 nan 0.000 0.452 212 W N -0.873 120.375 121.300 -0.088 0.000 2.966 212 W HA 0.381 5.043 4.660 0.003 0.000 0.406 212 W C 0.604 177.118 176.519 -0.009 0.000 1.027 212 W CA 0.284 57.600 57.345 -0.049 0.000 1.930 212 W CB 0.538 29.963 29.460 -0.058 0.000 1.144 212 W HN 0.482 nan 8.180 nan 0.000 0.626 213 G N 1.401 110.295 108.800 0.156 0.000 2.195 213 G HA2 -0.298 3.664 3.960 0.003 0.000 0.246 213 G HA3 -0.298 3.664 3.960 0.003 0.000 0.246 213 G C -0.278 174.672 174.900 0.083 0.000 0.984 213 G CA -0.035 45.130 45.100 0.108 0.000 0.633 213 G HN 0.097 nan 8.290 nan 0.000 0.525 214 L N 3.597 124.878 121.223 0.096 0.000 2.278 214 L HA 0.677 5.018 4.340 0.003 0.000 0.287 214 L C 1.052 177.926 176.870 0.007 0.000 1.072 214 L CA 0.250 55.106 54.840 0.027 0.000 0.819 214 L CB 0.272 42.353 42.059 0.037 0.000 1.176 214 L HN 0.399 nan 8.230 nan 0.000 0.435 232 Y N 2.819 123.090 120.300 -0.048 0.000 2.511 232 Y HA 0.570 5.122 4.550 0.003 0.000 0.332 232 Y C 0.024 175.923 175.900 -0.001 0.000 1.177 232 Y CA -0.666 57.422 58.100 -0.020 0.000 1.422 232 Y CB 1.011 39.459 38.460 -0.020 0.000 1.271 232 Y HN 0.311 nan 8.280 nan 0.000 0.550 233 E N 6.167 126.529 120.200 0.271 0.000 2.402 233 E HA 0.349 4.701 4.350 0.003 0.000 0.244 233 E C -1.661 174.840 176.600 -0.166 0.000 0.945 233 E CA -0.612 55.806 56.400 0.030 0.000 0.774 233 E CB 0.406 30.139 29.700 0.055 0.000 1.296 233 E HN 0.511 nan 8.360 nan 0.000 0.414 234 L N 2.633 123.698 121.223 -0.264 0.000 2.468 234 L HA 0.319 4.661 4.340 0.003 0.000 0.254 234 L C 0.247 176.775 176.870 -0.570 0.000 1.171 234 L CA -0.233 54.444 54.840 -0.273 0.000 0.809 234 L CB 0.629 42.627 42.059 -0.101 0.000 1.155 234 L HN 0.537 nan 8.230 nan 0.000 0.473 235 H N 1.037 120.055 119.070 -0.087 0.000 2.514 235 H HA 0.179 4.737 4.556 0.003 0.000 0.226 235 H C -1.927 173.013 175.328 -0.646 0.000 1.421 235 H CA -1.254 54.649 56.048 -0.242 0.000 1.394 235 H CB 0.751 30.460 29.762 -0.088 0.000 1.701 235 H HN 0.413 nan 8.280 nan 0.000 0.515 236 P HA -0.216 nan 4.420 nan 0.000 0.217 236 P C 1.199 177.837 177.300 -1.103 0.000 1.148 236 P CA 1.383 63.235 63.100 -2.081 0.000 0.828 236 P CB 0.457 31.343 31.700 -1.357 0.000 0.783 237 D N 1.442 121.515 120.400 -0.545 0.000 2.123 237 D HA -0.205 4.436 4.640 0.003 0.000 0.196 237 D C 1.304 177.515 176.300 -0.148 0.000 0.992 237 D CA 1.378 55.218 54.000 -0.267 0.000 0.833 237 D CB -0.978 39.720 40.800 -0.170 0.000 0.954 237 D HN 0.253 nan 8.370 nan 0.000 0.455 238 K N -0.502 119.830 120.400 -0.113 0.000 2.522 238 K HA 0.027 4.349 4.320 0.003 0.000 0.194 238 K C -0.101 176.650 176.600 0.253 0.000 1.026 238 K CA -0.294 56.028 56.287 0.058 0.000 1.119 238 K CB -0.007 32.539 32.500 0.077 0.000 0.856 238 K HN 0.157 nan 8.250 nan 0.000 0.513 239 W N 2.623 123.951 121.300 0.046 0.000 2.304 239 W HA 0.094 4.756 4.660 0.003 0.000 0.313 239 W C 0.520 177.071 176.519 0.053 0.000 1.323 239 W CA -0.656 56.724 57.345 0.059 0.000 1.223 239 W CB 0.193 29.679 29.460 0.043 0.000 1.237 239 W HN -0.067 nan 8.180 nan 0.000 0.535 240 T N -0.536 114.181 114.554 0.271 0.000 2.881 240 T HA 0.518 4.870 4.350 0.003 0.000 0.290 240 T C -0.638 174.141 174.700 0.133 0.000 1.000 240 T CA -0.909 61.294 62.100 0.172 0.000 0.978 240 T CB 1.382 70.330 68.868 0.133 0.000 0.997 240 T HN 0.047 nan 8.240 nan 0.000 0.443 241 V N 2.943 122.930 119.914 0.121 0.000 2.655 241 V HA 0.213 4.334 4.120 0.003 0.000 0.300 241 V C 0.610 176.753 176.094 0.082 0.000 1.044 241 V CA -0.187 62.172 62.300 0.099 0.000 1.095 241 V CB 0.887 32.780 31.823 0.117 0.000 0.952 241 V HN 0.974 nan 8.190 nan 0.000 0.485 242 Q N 8.129 127.962 119.800 0.057 0.000 2.314 242 Q HA 0.350 4.692 4.340 0.003 0.000 0.257 242 Q C -2.263 173.807 176.000 0.117 0.000 0.975 242 Q CA -1.480 54.364 55.803 0.069 0.000 0.933 242 Q CB 1.204 29.960 28.738 0.030 0.000 1.195 242 Q HN 0.565 nan 8.270 nan 0.000 0.426 243 P HA 0.217 nan 4.420 nan 0.000 0.278 243 P C -0.530 176.852 177.300 0.137 0.000 1.258 243 P CA -0.393 62.782 63.100 0.125 0.000 0.811 243 P CB 1.002 32.751 31.700 0.081 0.000 1.063 244 I N 0.990 121.633 120.570 0.121 0.000 2.471 244 I HA 0.114 4.286 4.170 0.003 0.000 0.286 244 I C 0.717 176.867 176.117 0.055 0.000 1.079 244 I CA -0.441 60.930 61.300 0.119 0.000 1.398 244 I CB 0.739 38.785 38.000 0.077 0.000 1.403 244 I HN 0.118 nan 8.210 nan 0.000 0.530 245 V N 5.454 125.417 119.914 0.081 0.000 2.715 245 V HA 0.657 4.779 4.120 0.003 0.000 0.310 245 V C -0.499 175.638 176.094 0.071 0.000 1.054 245 V CA -0.904 61.432 62.300 0.060 0.000 0.928 245 V CB 1.908 33.770 31.823 0.065 0.000 1.007 245 V HN 0.520 nan 8.190 nan 0.000 0.437 246 L N 2.967 124.232 121.223 0.069 0.000 2.346 246 L HA 0.616 4.958 4.340 0.003 0.000 0.274 246 L C -2.403 174.546 176.870 0.132 0.000 1.007 246 L CA -1.755 53.151 54.840 0.109 0.000 0.818 246 L CB 2.021 44.140 42.059 0.100 0.000 1.284 246 L HN 0.478 nan 8.230 nan 0.000 0.424 247 P HA 0.078 nan 4.420 nan 0.000 0.265 247 P C -0.924 176.438 177.300 0.104 0.000 1.222 247 P CA -0.035 63.106 63.100 0.068 0.000 0.767 247 P CB 0.443 32.137 31.700 -0.010 0.000 0.801 248 E N 3.500 123.727 120.200 0.045 0.000 2.156 248 E HA 0.333 4.685 4.350 0.003 0.000 0.279 248 E C -0.418 176.127 176.600 -0.091 0.000 0.965 248 E CA -0.728 55.728 56.400 0.094 0.000 0.789 248 E CB 0.549 30.304 29.700 0.092 0.000 1.098 248 E HN 0.323 nan 8.360 nan 0.000 0.397 249 K N 2.680 122.957 120.400 -0.204 0.000 2.495 249 K HA 0.362 4.683 4.320 0.003 0.000 0.268 249 K C -0.004 176.470 176.600 -0.211 0.000 1.008 249 K CA -0.961 55.113 56.287 -0.355 0.000 0.882 249 K CB 1.290 33.361 32.500 -0.714 0.000 1.443 249 K HN 0.200 nan 8.250 nan 0.000 0.447 250 D N 0.671 120.969 120.400 -0.171 0.000 2.077 250 D HA -0.030 4.612 4.640 0.003 0.000 0.197 250 D C -0.211 176.074 176.300 -0.025 0.000 0.983 250 D CA 1.374 55.336 54.000 -0.062 0.000 0.841 250 D CB 0.252 41.017 40.800 -0.058 0.000 0.992 250 D HN 0.473 nan 8.370 nan 0.000 0.450 251 S N -0.899 114.744 115.700 -0.094 0.000 2.513 251 S HA 0.385 4.857 4.470 0.003 0.000 0.299 251 S C -1.183 173.366 174.600 -0.085 0.000 1.087 251 S CA -0.741 57.465 58.200 0.010 0.000 1.012 251 S CB 1.601 64.812 63.200 0.018 0.000 1.044 251 S HN 0.138 nan 8.310 nan 0.000 0.485 252 W N 1.796 123.095 121.300 -0.002 0.000 2.520 252 W HA 0.538 5.199 4.660 0.003 0.000 0.323 252 W C 0.841 177.359 176.519 -0.002 0.000 1.062 252 W CA -0.558 56.786 57.345 -0.002 0.000 1.215 252 W CB 1.044 30.503 29.460 -0.002 0.000 1.340 252 W HN 0.688 nan 8.180 nan 0.000 0.516 253 T N -2.110 112.561 114.554 0.196 0.000 2.910 253 T HA 0.355 4.707 4.350 0.003 0.000 0.279 253 T C 0.778 175.558 174.700 0.133 0.000 0.989 253 T CA -0.729 61.443 62.100 0.120 0.000 0.968 253 T CB 0.999 69.902 68.868 0.058 0.000 1.135 253 T HN 0.179 nan 8.240 nan 0.000 0.562 254 V N 1.437 121.402 119.914 0.084 0.000 2.343 254 V HA -0.180 3.942 4.120 0.003 0.000 0.247 254 V C 2.829 178.970 176.094 0.080 0.000 1.051 254 V CA 2.327 64.670 62.300 0.071 0.000 1.036 254 V CB -1.307 30.543 31.823 0.045 0.000 0.654 254 V HN 0.996 nan 8.190 nan 0.000 0.451 255 N N 0.003 118.745 118.700 0.070 0.000 2.043 255 N HA -0.238 4.503 4.740 0.003 0.000 0.193 255 N C 1.586 177.155 175.510 0.098 0.000 1.037 255 N CA 1.734 54.822 53.050 0.064 0.000 0.851 255 N CB -0.084 38.427 38.487 0.039 0.000 1.027 255 N HN 0.463 nan 8.380 nan 0.000 0.422 256 D N 1.020 121.498 120.400 0.130 0.000 2.116 256 D HA -0.163 4.479 4.640 0.003 0.000 0.193 256 D C 2.057 178.545 176.300 0.314 0.000 0.998 256 D CA 1.006 55.133 54.000 0.211 0.000 0.836 256 D CB -0.386 40.558 40.800 0.240 0.000 0.951 256 D HN 0.452 nan 8.370 nan 0.000 0.449 257 I N 0.792 121.527 120.570 0.276 0.000 2.286 257 I HA -0.272 3.900 4.170 0.003 0.000 0.248 257 I C 2.506 178.683 176.117 0.100 0.000 1.115 257 I CA 1.007 62.400 61.300 0.154 0.000 1.392 257 I CB -0.287 37.757 38.000 0.073 0.000 1.065 257 I HN 0.004 nan 8.210 nan 0.000 0.418 258 Q N 0.758 120.616 119.800 0.096 0.000 2.084 258 Q HA -0.210 4.132 4.340 0.003 0.000 0.202 258 Q C 2.255 178.312 176.000 0.095 0.000 0.978 258 Q CA 1.433 57.282 55.803 0.076 0.000 0.844 258 Q CB -0.046 28.730 28.738 0.062 0.000 0.898 258 Q HN 0.477 nan 8.270 nan 0.000 0.426 259 K N 0.341 120.810 120.400 0.116 0.000 2.025 259 K HA -0.139 4.182 4.320 0.003 0.000 0.207 259 K C 2.098 178.794 176.600 0.159 0.000 1.049 259 K CA 0.793 57.160 56.287 0.134 0.000 0.933 259 K CB -0.257 32.314 32.500 0.118 0.000 0.714 259 K HN 0.081 nan 8.250 nan 0.000 0.438 260 L N 1.373 122.699 121.223 0.171 0.000 2.081 260 L HA -0.192 4.150 4.340 0.003 0.000 0.212 260 L C 1.980 178.892 176.870 0.070 0.000 1.080 260 L CA 1.529 56.455 54.840 0.143 0.000 0.754 260 L CB -0.306 41.831 42.059 0.130 0.000 0.893 260 L HN -0.088 nan 8.230 nan 0.000 0.433 261 V N -0.317 119.631 119.914 0.057 0.000 2.323 261 V HA -0.127 3.995 4.120 0.003 0.000 0.244 261 V C 2.596 178.723 176.094 0.054 0.000 1.041 261 V CA 1.606 63.923 62.300 0.029 0.000 1.025 261 V CB -1.409 30.425 31.823 0.019 0.000 0.656 261 V HN 0.606 nan 8.190 nan 0.000 0.451 262 G N -0.269 108.600 108.800 0.116 0.000 2.446 262 G HA2 -0.336 3.626 3.960 0.003 0.000 0.217 262 G HA3 -0.336 3.626 3.960 0.003 0.000 0.217 262 G C 1.623 176.623 174.900 0.166 0.000 1.168 262 G CA 1.294 46.509 45.100 0.192 0.000 0.771 262 G HN 0.482 nan 8.290 nan 0.000 0.551 263 K N -0.046 120.463 120.400 0.182 0.000 1.991 263 K HA 0.043 4.365 4.320 0.003 0.000 0.212 263 K C 2.560 179.111 176.600 -0.081 0.000 1.049 263 K CA 1.109 57.380 56.287 -0.027 0.000 0.932 263 K CB -0.394 32.194 32.500 0.148 0.000 0.717 263 K HN 0.290 nan 8.250 nan 0.000 0.441 264 L N 0.973 122.177 121.223 -0.032 0.000 2.187 264 L HA -0.211 4.130 4.340 0.003 0.000 0.213 264 L C 2.146 178.939 176.870 -0.128 0.000 1.100 264 L CA 1.229 56.018 54.840 -0.085 0.000 0.765 264 L CB -0.476 41.539 42.059 -0.073 0.000 0.904 264 L HN 0.367 nan 8.230 nan 0.000 0.437 265 N N -0.880 117.762 118.700 -0.097 0.000 2.396 265 N HA -0.213 4.529 4.740 0.003 0.000 0.180 265 N C 1.504 176.912 175.510 -0.169 0.000 1.028 265 N CA 0.754 53.742 53.050 -0.104 0.000 0.893 265 N CB -0.044 38.422 38.487 -0.036 0.000 0.967 265 N HN 0.423 nan 8.380 nan 0.000 0.440 266 W N 0.683 121.678 121.300 -0.510 0.000 2.539 266 W HA 0.273 4.935 4.660 0.004 0.000 0.299 266 W C 2.061 178.258 176.519 -0.536 0.000 1.165 266 W CA 1.210 58.126 57.345 -0.715 0.000 1.400 266 W CB -0.812 27.705 29.460 -1.573 0.000 1.123 266 W HN -0.012 nan 8.180 nan 0.000 0.533 267 A N 0.860 123.134 122.820 -0.909 0.000 2.076 267 A HA -0.231 4.090 4.320 0.003 0.000 0.220 267 A C 2.059 179.319 177.584 -0.540 0.000 1.160 267 A CA 2.539 53.976 52.037 -0.999 0.000 0.653 267 A CB -1.488 17.187 19.000 -0.541 0.000 0.801 267 A HN 0.494 nan 8.150 nan 0.000 0.455 268 S N 0.543 115.996 115.700 -0.413 0.000 2.419 268 S HA -0.282 4.189 4.470 0.003 0.000 0.233 268 S C 1.956 176.367 174.600 -0.316 0.000 1.016 268 S CA 1.227 59.263 58.200 -0.273 0.000 0.974 268 S CB -0.673 62.399 63.200 -0.212 0.000 0.786 268 S HN 0.865 nan 8.310 nan 0.000 0.492 269 Q N 0.951 120.466 119.800 -0.475 0.000 2.224 269 Q HA -0.031 4.311 4.340 0.003 0.000 0.203 269 Q C 1.999 177.716 176.000 -0.471 0.000 0.970 269 Q CA 1.318 56.817 55.803 -0.506 0.000 0.865 269 Q CB -0.592 27.695 28.738 -0.752 0.000 0.922 269 Q HN 0.656 nan 8.270 nan 0.000 0.445 270 I N -0.450 119.822 120.570 -0.497 0.000 2.490 270 I HA -0.071 4.101 4.170 0.003 0.000 0.234 270 I C 0.251 176.133 176.117 -0.391 0.000 1.066 270 I CA 0.210 61.244 61.300 -0.445 0.000 1.405 270 I CB -0.030 37.674 38.000 -0.494 0.000 1.191 270 I HN 0.008 nan 8.210 nan 0.000 0.433 271 Y N 2.672 122.793 120.300 -0.299 0.000 2.518 271 Y HA 0.247 4.799 4.550 0.003 0.000 0.344 271 Y C -1.621 174.146 175.900 -0.222 0.000 0.982 271 Y CA -3.024 54.937 58.100 -0.232 0.000 1.234 271 Y CB -0.431 37.897 38.460 -0.220 0.000 1.114 271 Y HN 0.097 nan 8.280 nan 0.000 0.515 272 P HA -0.097 nan 4.420 nan 0.000 0.223 272 P C 1.471 178.730 177.300 -0.069 0.000 1.151 272 P CA 1.216 64.263 63.100 -0.089 0.000 0.787 272 P CB 0.317 31.961 31.700 -0.092 0.000 0.788 273 G N 0.427 109.199 108.800 -0.048 0.000 2.535 273 G HA2 -0.117 3.845 3.960 0.003 0.000 0.218 273 G HA3 -0.117 3.845 3.960 0.003 0.000 0.218 273 G C 0.844 175.701 174.900 -0.071 0.000 1.122 273 G CA -0.117 44.951 45.100 -0.054 0.000 0.769 273 G HN 0.277 nan 8.290 nan 0.000 0.549 274 I N 1.141 121.659 120.570 -0.086 0.000 2.517 274 I HA 0.143 4.315 4.170 0.003 0.000 0.285 274 I C 0.166 176.224 176.117 -0.098 0.000 1.106 274 I CA 0.238 61.473 61.300 -0.108 0.000 1.402 274 I CB 0.792 38.709 38.000 -0.140 0.000 1.399 274 I HN 0.001 nan 8.210 nan 0.000 0.535 275 K N 4.871 125.217 120.400 -0.090 0.000 2.221 275 K HA 0.552 4.874 4.320 0.003 0.000 0.243 275 K C 0.077 176.627 176.600 -0.083 0.000 0.968 275 K CA -0.754 55.485 56.287 -0.080 0.000 0.846 275 K CB 2.644 35.103 32.500 -0.069 0.000 1.141 275 K HN 0.307 nan 8.250 nan 0.000 0.434 276 V N 0.636 120.506 119.914 -0.074 0.000 3.497 276 V HA 0.025 4.147 4.120 0.003 0.000 0.272 276 V C 1.848 177.902 176.094 -0.066 0.000 1.474 276 V CA -0.032 62.224 62.300 -0.074 0.000 1.025 276 V CB 0.010 31.795 31.823 -0.063 0.000 0.820 276 V HN 0.788 nan 8.190 nan 0.000 0.437 277 R N 1.100 121.565 120.500 -0.058 0.000 2.290 277 R HA -0.360 3.982 4.340 0.003 0.000 0.232 277 R C 2.315 178.583 176.300 -0.053 0.000 1.110 277 R CA 3.008 59.078 56.100 -0.050 0.000 0.871 277 R CB -0.319 29.953 30.300 -0.047 0.000 0.964 277 R HN 0.467 nan 8.270 nan 0.000 0.410 278 Q N 0.080 119.844 119.800 -0.061 0.000 2.077 278 Q HA -0.189 4.153 4.340 0.003 0.000 0.206 278 Q C 2.402 178.357 176.000 -0.076 0.000 0.989 278 Q CA 1.848 57.611 55.803 -0.066 0.000 0.853 278 Q CB -0.378 28.315 28.738 -0.075 0.000 0.907 278 Q HN 0.518 nan 8.270 nan 0.000 0.418 279 L N -0.391 120.776 121.223 -0.093 0.000 2.083 279 L HA -0.202 4.140 4.340 0.003 0.000 0.209 279 L C 2.732 179.561 176.870 -0.069 0.000 1.083 279 L CA 0.826 55.602 54.840 -0.106 0.000 0.752 279 L CB -0.462 41.519 42.059 -0.131 0.000 0.899 279 L HN 0.261 nan 8.230 nan 0.000 0.433 280 C N 0.020 119.288 119.300 -0.053 0.000 2.440 280 C HA -0.130 4.332 4.460 0.003 0.000 0.278 280 C C 2.760 177.732 174.990 -0.029 0.000 1.295 280 C CA 0.720 59.718 59.018 -0.034 0.000 1.738 280 C CB -0.579 27.143 27.740 -0.030 0.000 1.987 280 C HN 0.417 nan 8.230 nan 0.000 0.492 281 K N 0.393 120.772 120.400 -0.035 0.000 2.209 281 K HA -0.069 4.253 4.320 0.003 0.000 0.204 281 K C 1.562 178.146 176.600 -0.027 0.000 1.048 281 K CA 1.014 57.283 56.287 -0.029 0.000 0.940 281 K CB -0.190 32.290 32.500 -0.032 0.000 0.729 281 K HN 0.529 nan 8.250 nan 0.000 0.451 282 L N 0.281 121.483 121.223 -0.035 0.000 2.395 282 L HA -0.074 4.268 4.340 0.003 0.000 0.218 282 L C 1.088 177.950 176.870 -0.014 0.000 1.130 282 L CA 0.178 55.000 54.840 -0.030 0.000 0.826 282 L CB 0.066 42.096 42.059 -0.049 0.000 0.941 282 L HN 0.083 nan 8.230 nan 0.000 0.451 283 L N -0.036 121.179 121.223 -0.013 0.000 2.791 283 L HA 0.195 4.537 4.340 0.003 0.000 0.239 283 L C 0.711 177.581 176.870 0.000 0.000 1.203 283 L CA 0.437 55.277 54.840 -0.001 0.000 1.002 283 L CB -0.449 41.611 42.059 0.002 0.000 1.295 283 L HN 0.013 nan 8.230 nan 0.000 0.504 284 R N 0.036 120.534 120.500 -0.003 0.000 2.308 284 R HA 0.564 4.906 4.340 0.003 0.000 0.305 284 R C 0.248 176.549 176.300 0.001 0.000 1.053 284 R CA 0.210 56.308 56.100 -0.002 0.000 0.957 284 R CB 0.815 31.111 30.300 -0.006 0.000 1.022 284 R HN 0.279 nan 8.270 nan 0.000 0.461 285 G N 1.366 110.167 108.800 0.002 0.000 2.907 285 G HA2 -0.224 3.737 3.960 0.003 0.000 0.686 285 G HA3 -0.224 3.737 3.960 0.003 0.000 0.686 285 G C -0.037 174.867 174.900 0.006 0.000 1.115 285 G CA -0.608 44.494 45.100 0.004 0.000 0.760 285 G HN 0.593 nan 8.290 nan 0.000 0.620 286 T N 0.470 115.028 114.554 0.006 0.000 4.578 286 T HA 0.392 4.744 4.350 0.003 0.000 0.236 286 T C 0.833 175.538 174.700 0.009 0.000 1.038 286 T CA 0.254 62.358 62.100 0.008 0.000 1.067 286 T CB -0.058 68.814 68.868 0.007 0.000 1.390 286 T HN 0.670 nan 8.240 nan 0.000 1.076 287 K N 1.085 121.491 120.400 0.011 0.000 2.118 287 K HA 0.606 4.928 4.320 0.003 0.000 0.240 287 K C 0.567 177.175 176.600 0.013 0.000 1.035 287 K CA -0.798 55.497 56.287 0.012 0.000 0.899 287 K CB 0.647 33.155 32.500 0.015 0.000 1.085 287 K HN 0.528 nan 8.250 nan 0.000 0.498 288 A N 1.214 124.042 122.820 0.013 0.000 2.388 288 A HA 0.095 4.417 4.320 0.003 0.000 0.257 288 A C 1.091 178.685 177.584 0.017 0.000 1.095 288 A CA -0.415 51.630 52.037 0.013 0.000 0.791 288 A CB 0.234 19.241 19.000 0.010 0.000 1.029 288 A HN 0.637 nan 8.150 nan 0.000 0.489 289 L N 2.373 123.605 121.223 0.016 0.000 1.997 289 L HA -0.221 4.121 4.340 0.003 0.000 0.216 289 L C 2.969 179.853 176.870 0.023 0.000 1.074 289 L CA 3.043 57.895 54.840 0.020 0.000 0.763 289 L CB -1.053 41.015 42.059 0.015 0.000 0.890 289 L HN 0.944 nan 8.230 nan 0.000 0.434 290 T N -3.161 111.402 114.554 0.016 0.000 3.051 290 T HA -0.158 4.194 4.350 0.003 0.000 0.269 290 T C 0.900 175.611 174.700 0.019 0.000 1.127 290 T CA 0.110 62.218 62.100 0.014 0.000 1.107 290 T CB -0.639 68.233 68.868 0.006 0.000 0.898 290 T HN 0.416 nan 8.240 nan 0.000 0.517 291 E N 1.839 122.053 120.200 0.023 0.000 2.328 291 E HA 0.210 4.561 4.350 0.003 0.000 0.265 291 E C -0.639 175.984 176.600 0.039 0.000 1.057 291 E CA -0.457 55.959 56.400 0.026 0.000 0.916 291 E CB 0.505 30.219 29.700 0.023 0.000 0.993 291 E HN 0.164 nan 8.360 nan 0.000 0.446 292 V N 6.484 126.421 119.914 0.039 0.000 2.572 292 V HA 0.047 4.169 4.120 0.003 0.000 0.291 292 V C 0.386 176.517 176.094 0.062 0.000 1.039 292 V CA 0.030 62.366 62.300 0.059 0.000 1.055 292 V CB 0.662 32.514 31.823 0.048 0.000 0.969 292 V HN 0.580 nan 8.190 nan 0.000 0.482 293 I N 6.514 127.135 120.570 0.086 0.000 2.411 293 I HA 0.410 4.581 4.170 0.003 0.000 0.284 293 I C -2.442 173.718 176.117 0.072 0.000 1.012 293 I CA -2.480 58.858 61.300 0.064 0.000 1.119 293 I CB 1.508 39.537 38.000 0.049 0.000 1.261 293 I HN 0.434 nan 8.210 nan 0.000 0.448 294 P HA 0.256 nan 4.420 nan 0.000 0.271 294 P C -0.707 176.595 177.300 0.003 0.000 1.216 294 P CA -0.393 62.735 63.100 0.046 0.000 0.776 294 P CB 0.618 32.339 31.700 0.034 0.000 0.881 295 L N 2.180 123.387 121.223 -0.026 0.000 2.290 295 L HA 0.314 4.656 4.340 0.003 0.000 0.284 295 L C 1.189 178.025 176.870 -0.058 0.000 1.078 295 L CA -0.093 54.697 54.840 -0.083 0.000 0.815 295 L CB -0.172 41.781 42.059 -0.177 0.000 1.162 295 L HN 0.383 nan 8.230 nan 0.000 0.435 296 T N -1.557 112.963 114.554 -0.057 0.000 2.903 296 T HA 0.078 4.429 4.350 0.003 0.000 0.314 296 T C 1.032 175.703 174.700 -0.049 0.000 1.078 296 T CA -0.472 61.602 62.100 -0.043 0.000 1.114 296 T CB 0.660 69.504 68.868 -0.040 0.000 0.987 296 T HN 0.709 nan 8.240 nan 0.000 0.548 297 E N 1.091 121.269 120.200 -0.037 0.000 2.114 297 E HA -0.236 4.116 4.350 0.003 0.000 0.199 297 E C 1.954 178.527 176.600 -0.045 0.000 1.008 297 E CA 1.878 58.256 56.400 -0.036 0.000 0.810 297 E CB -0.093 29.591 29.700 -0.026 0.000 0.739 297 E HN 0.757 nan 8.360 nan 0.000 0.456 298 E N 0.033 120.206 120.200 -0.045 0.000 2.268 298 E HA -0.119 4.233 4.350 0.003 0.000 0.195 298 E C 1.592 178.152 176.600 -0.066 0.000 0.995 298 E CA 0.974 57.345 56.400 -0.049 0.000 0.836 298 E CB -0.123 29.551 29.700 -0.043 0.000 0.763 298 E HN 0.308 nan 8.360 nan 0.000 0.491 299 A N 0.677 123.449 122.820 -0.080 0.000 1.903 299 A HA -0.082 4.240 4.320 0.003 0.000 0.213 299 A C 1.996 179.500 177.584 -0.134 0.000 1.185 299 A CA 0.757 52.727 52.037 -0.112 0.000 0.628 299 A CB -0.170 18.754 19.000 -0.127 0.000 0.830 299 A HN 0.023 nan 8.150 nan 0.000 0.446 300 E N -0.039 120.089 120.200 -0.119 0.000 2.085 300 E HA -0.178 4.174 4.350 0.003 0.000 0.194 300 E C 1.759 178.305 176.600 -0.089 0.000 0.994 300 E CA 1.077 57.410 56.400 -0.113 0.000 0.801 300 E CB -0.263 29.394 29.700 -0.071 0.000 0.743 300 E HN 0.422 nan 8.360 nan 0.000 0.453 301 L N 0.765 121.945 121.223 -0.072 0.000 2.291 301 L HA -0.055 4.287 4.340 0.003 0.000 0.214 301 L C 2.231 179.060 176.870 -0.069 0.000 1.120 301 L CA 1.178 55.983 54.840 -0.059 0.000 0.799 301 L CB -0.746 41.285 42.059 -0.047 0.000 0.925 301 L HN 0.152 nan 8.230 nan 0.000 0.446 302 E N -0.143 120.006 120.200 -0.085 0.000 2.051 302 E HA -0.168 4.184 4.350 0.003 0.000 0.189 302 E C 2.354 178.891 176.600 -0.105 0.000 0.979 302 E CA 0.611 56.957 56.400 -0.091 0.000 0.803 302 E CB 0.013 29.655 29.700 -0.096 0.000 0.761 302 E HN 0.396 nan 8.360 nan 0.000 0.451 303 L N 0.585 121.729 121.223 -0.131 0.000 1.989 303 L HA -0.206 4.136 4.340 0.003 0.000 0.211 303 L C 2.583 179.394 176.870 -0.098 0.000 1.071 303 L CA 1.470 56.223 54.840 -0.145 0.000 0.749 303 L CB -0.437 41.493 42.059 -0.215 0.000 0.890 303 L HN 0.259 nan 8.230 nan 0.000 0.431 304 A N -0.492 122.280 122.820 -0.080 0.000 1.892 304 A HA -0.295 4.027 4.320 0.003 0.000 0.218 304 A C 2.088 179.637 177.584 -0.058 0.000 1.188 304 A CA 2.107 54.112 52.037 -0.054 0.000 0.631 304 A CB -0.669 18.306 19.000 -0.042 0.000 0.822 304 A HN 0.549 nan 8.150 nan 0.000 0.447 305 E N -0.467 119.693 120.200 -0.065 0.000 2.077 305 E HA -0.187 4.165 4.350 0.003 0.000 0.193 305 E C 1.853 178.399 176.600 -0.089 0.000 0.989 305 E CA 1.054 57.413 56.400 -0.068 0.000 0.800 305 E CB -0.228 29.433 29.700 -0.064 0.000 0.746 305 E HN 0.556 nan 8.360 nan 0.000 0.452 306 N N 0.860 119.500 118.700 -0.100 0.000 2.104 306 N HA -0.158 4.584 4.740 0.003 0.000 0.190 306 N C 1.740 177.166 175.510 -0.140 0.000 1.024 306 N CA 0.978 53.951 53.050 -0.127 0.000 0.853 306 N CB -0.250 38.164 38.487 -0.121 0.000 1.008 306 N HN 0.166 nan 8.380 nan 0.000 0.424 307 R N 0.882 121.322 120.500 -0.100 0.000 2.073 307 R HA -0.051 4.290 4.340 0.003 0.000 0.234 307 R C 1.838 178.079 176.300 -0.097 0.000 1.134 307 R CA 0.899 56.949 56.100 -0.084 0.000 0.952 307 R CB -0.139 30.137 30.300 -0.040 0.000 0.850 307 R HN 0.291 nan 8.270 nan 0.000 0.433 308 E N 0.786 120.937 120.200 -0.083 0.000 2.077 308 E HA -0.168 4.184 4.350 0.003 0.000 0.193 308 E C 2.080 178.616 176.600 -0.108 0.000 0.989 308 E CA 1.065 57.421 56.400 -0.072 0.000 0.800 308 E CB -0.145 29.524 29.700 -0.052 0.000 0.746 308 E HN 0.403 nan 8.360 nan 0.000 0.452 309 I N 0.817 121.297 120.570 -0.151 0.000 2.286 309 I HA -0.255 3.917 4.170 0.003 0.000 0.248 309 I C 2.278 178.160 176.117 -0.391 0.000 1.115 309 I CA 0.927 62.102 61.300 -0.209 0.000 1.392 309 I CB -0.252 37.623 38.000 -0.208 0.000 1.065 309 I HN 0.044 nan 8.210 nan 0.000 0.418 310 L N 0.389 121.345 121.223 -0.444 0.000 2.554 310 L HA -0.055 4.287 4.340 0.003 0.000 0.226 310 L C 2.150 178.877 176.870 -0.238 0.000 1.137 310 L CA 0.529 55.038 54.840 -0.550 0.000 0.863 310 L CB -0.437 41.382 42.059 -0.400 0.000 0.985 310 L HN 0.183 nan 8.230 nan 0.000 0.451 311 K N 0.434 120.754 120.400 -0.134 0.000 2.442 311 K HA -0.050 4.271 4.320 0.003 0.000 0.198 311 K C 0.075 176.683 176.600 0.014 0.000 1.044 311 K CA 0.829 57.092 56.287 -0.040 0.000 0.948 311 K CB 0.141 32.628 32.500 -0.022 0.000 0.762 311 K HN 0.416 nan 8.250 nan 0.000 0.472 312 E N -0.535 119.684 120.200 0.033 0.000 2.383 312 E HA 0.265 4.616 4.350 0.003 0.000 0.275 312 E C -2.746 173.991 176.600 0.229 0.000 0.918 312 E CA -2.380 54.090 56.400 0.117 0.000 0.764 312 E CB 2.209 31.983 29.700 0.123 0.000 1.252 312 E HN -0.199 nan 8.360 nan 0.000 0.449 313 P HA -0.045 nan 4.420 nan 0.000 0.268 313 P C -0.647 176.717 177.300 0.106 0.000 1.208 313 P CA -0.269 62.943 63.100 0.187 0.000 0.777 313 P CB 0.468 32.246 31.700 0.131 0.000 0.875 314 V N 4.070 123.885 119.914 -0.165 0.000 2.599 314 V HA -0.050 4.072 4.120 0.003 0.000 0.300 314 V C 0.410 176.447 176.094 -0.095 0.000 1.034 314 V CA 0.295 62.375 62.300 -0.367 0.000 1.115 314 V CB -0.782 30.636 31.823 -0.675 0.000 0.934 314 V HN 0.471 nan 8.190 nan 0.000 0.485 315 H N 4.972 123.964 119.070 -0.131 0.000 2.852 315 H HA 0.333 4.891 4.556 0.003 0.000 0.362 315 H C 1.366 176.578 175.328 -0.194 0.000 1.122 315 H CA 0.299 56.280 56.048 -0.113 0.000 1.419 315 H CB 0.628 30.359 29.762 -0.052 0.000 1.401 315 H HN 1.087 nan 8.280 nan 0.000 0.609 316 G N 1.072 109.765 108.800 -0.179 0.000 2.176 316 G HA2 -0.302 3.659 3.960 0.003 0.000 0.253 316 G HA3 -0.302 3.659 3.960 0.003 0.000 0.253 316 G C 0.214 174.654 174.900 -0.767 0.000 0.979 316 G CA 0.224 45.053 45.100 -0.451 0.000 0.641 316 G HN 0.664 nan 8.290 nan 0.000 0.530 317 V N -1.113 118.466 119.914 -0.558 0.000 2.439 317 V HA 0.702 4.823 4.120 0.003 0.000 0.271 317 V C -0.082 175.743 176.094 -0.449 0.000 1.040 317 V CA -1.217 60.862 62.300 -0.369 0.000 1.002 317 V CB 0.043 31.788 31.823 -0.129 0.000 1.000 317 V HN 0.252 nan 8.190 nan 0.000 0.477 318 Y N 3.939 124.281 120.300 0.070 0.000 2.409 318 Y HA 0.505 5.057 4.550 0.003 0.000 0.343 318 Y C -0.230 175.731 175.900 0.101 0.000 0.973 318 Y CA -1.680 56.475 58.100 0.093 0.000 1.064 318 Y CB 1.581 40.070 38.460 0.049 0.000 1.207 318 Y HN 0.748 nan 8.280 nan 0.000 0.452 319 Y N 2.959 123.393 120.300 0.224 0.000 2.442 319 Y HA 0.280 4.832 4.550 0.003 0.000 0.330 319 Y C -0.409 175.525 175.900 0.058 0.000 1.129 319 Y CA -0.436 57.717 58.100 0.088 0.000 1.365 319 Y CB 0.540 39.115 38.460 0.192 0.000 1.233 319 Y HN 0.610 nan 8.280 nan 0.000 0.529 320 D N 8.115 128.046 120.400 -0.783 0.000 2.440 320 D HA 0.347 4.989 4.640 0.003 0.000 0.239 320 D C -2.208 173.470 176.300 -1.038 0.000 1.084 320 D CA -2.636 50.977 54.000 -0.644 0.000 0.843 320 D CB 2.031 42.636 40.800 -0.326 0.000 1.097 320 D HN 0.300 nan 8.370 nan 0.000 0.531 321 P HA -0.133 nan 4.420 nan 0.000 0.218 321 P C 0.896 178.051 177.300 -0.242 0.000 1.146 321 P CA 1.048 63.899 63.100 -0.415 0.000 0.813 321 P CB 0.201 31.840 31.700 -0.103 0.000 0.778 322 S N -3.214 112.346 115.700 -0.233 0.000 2.593 322 S HA 0.106 4.578 4.470 0.003 0.000 0.217 322 S C 0.791 175.298 174.600 -0.155 0.000 0.966 322 S CA 0.211 58.322 58.200 -0.148 0.000 0.914 322 S CB -0.405 62.726 63.200 -0.115 0.000 0.776 322 S HN -0.086 nan 8.310 nan 0.000 0.523 323 K N 1.974 122.243 120.400 -0.219 0.000 2.208 323 K HA 0.491 4.813 4.320 0.003 0.000 0.247 323 K C -0.897 175.595 176.600 -0.180 0.000 0.953 323 K CA -0.859 55.315 56.287 -0.188 0.000 0.837 323 K CB 0.643 33.022 32.500 -0.201 0.000 1.131 323 K HN 0.054 nan 8.250 nan 0.000 0.431 324 D N 0.964 121.264 120.400 -0.166 0.000 2.399 324 D HA 0.082 4.724 4.640 0.003 0.000 0.241 324 D C -0.299 175.848 176.300 -0.254 0.000 1.133 324 D CA -0.226 53.667 54.000 -0.179 0.000 0.890 324 D CB 0.596 41.293 40.800 -0.172 0.000 1.201 324 D HN 0.036 nan 8.370 nan 0.000 0.432 325 L N 2.815 123.870 121.223 -0.281 0.000 2.265 325 L HA 0.390 4.732 4.340 0.003 0.000 0.289 325 L C -0.455 176.136 176.870 -0.466 0.000 1.033 325 L CA -0.249 54.349 54.840 -0.404 0.000 0.814 325 L CB 0.693 42.510 42.059 -0.404 0.000 1.203 325 L HN 0.253 nan 8.230 nan 0.000 0.423 326 I N 3.725 123.923 120.570 -0.620 0.000 2.441 326 I HA 0.701 4.873 4.170 0.003 0.000 0.295 326 I C -0.071 175.656 176.117 -0.651 0.000 0.994 326 I CA -0.715 60.186 61.300 -0.665 0.000 1.144 326 I CB 1.857 39.349 38.000 -0.846 0.000 1.314 326 I HN 0.652 nan 8.210 nan 0.000 0.445 327 A N 5.495 127.972 122.820 -0.573 0.000 2.335 327 A HA 0.626 4.948 4.320 0.003 0.000 0.304 327 A C -0.713 176.753 177.584 -0.196 0.000 1.118 327 A CA -0.558 51.198 52.037 -0.467 0.000 0.757 327 A CB 0.884 19.299 19.000 -0.975 0.000 1.188 327 A HN 0.755 nan 8.150 nan 0.000 0.460 328 E N 1.879 122.100 120.200 0.034 0.000 2.183 328 E HA 0.600 4.952 4.350 0.003 0.000 0.271 328 E C -1.099 175.587 176.600 0.145 0.000 0.919 328 E CA -0.419 56.045 56.400 0.107 0.000 0.781 328 E CB 2.159 31.956 29.700 0.162 0.000 1.140 328 E HN 0.628 nan 8.360 nan 0.000 0.402 329 I N 2.214 122.880 120.570 0.160 0.000 2.569 329 I HA 0.258 4.430 4.170 0.003 0.000 0.296 329 I C -0.673 175.579 176.117 0.225 0.000 1.028 329 I CA -0.870 60.563 61.300 0.222 0.000 1.082 329 I CB 1.905 40.038 38.000 0.221 0.000 1.264 329 I HN 0.349 nan 8.210 nan 0.000 0.429 330 Q N 4.079 124.032 119.800 0.255 0.000 2.375 330 Q HA 0.410 4.752 4.340 0.003 0.000 0.271 330 Q C -0.875 175.242 176.000 0.196 0.000 1.074 330 Q CA -0.859 55.062 55.803 0.198 0.000 0.808 330 Q CB 2.745 31.549 28.738 0.110 0.000 1.327 330 Q HN 0.342 nan 8.270 nan 0.000 0.441 331 K N 1.696 122.117 120.400 0.035 0.000 2.276 331 K HA 0.120 4.441 4.320 0.003 0.000 0.285 331 K C 0.001 176.420 176.600 -0.302 0.000 1.062 331 K CA 0.022 56.081 56.287 -0.381 0.000 0.918 331 K CB 0.645 32.936 32.500 -0.349 0.000 1.055 331 K HN 0.567 nan 8.250 nan 0.000 0.477 332 Q N 2.226 121.785 119.800 -0.401 0.000 2.350 332 Q HA 0.186 4.528 4.340 0.003 0.000 0.225 332 Q C 0.422 176.270 176.000 -0.254 0.000 0.878 332 Q CA 0.529 56.193 55.803 -0.233 0.000 0.935 332 Q CB 1.382 30.034 28.738 -0.142 0.000 1.099 332 Q HN 0.981 nan 8.270 nan 0.000 0.527 333 G N 2.111 110.679 108.800 -0.386 0.000 2.570 333 G HA2 -0.175 3.787 3.960 0.003 0.000 0.686 333 G HA3 -0.175 3.787 3.960 0.003 0.000 0.686 333 G C -0.363 174.408 174.900 -0.214 0.000 1.257 333 G CA -0.287 44.651 45.100 -0.270 0.000 0.846 333 G HN 0.250 nan 8.290 nan 0.000 0.627 334 Q N -1.184 118.535 119.800 -0.136 0.000 2.408 334 Q HA -0.121 4.221 4.340 0.003 0.000 0.290 334 Q C 1.354 177.324 176.000 -0.050 0.000 1.221 334 Q CA 2.658 58.417 55.803 -0.075 0.000 0.895 334 Q CB -1.996 26.709 28.738 -0.056 0.000 1.241 334 Q HN 3.111 nan 8.270 nan 0.000 0.494 335 G N -0.633 108.135 108.800 -0.053 0.000 2.141 335 G HA2 -0.305 3.656 3.960 0.003 0.000 0.242 335 G HA3 -0.305 3.656 3.960 0.003 0.000 0.242 335 G C -0.116 174.835 174.900 0.085 0.000 0.982 335 G CA 0.428 45.583 45.100 0.092 0.000 0.662 335 G HN 0.596 nan 8.290 nan 0.000 0.527 336 Q N -1.297 118.394 119.800 -0.181 0.000 2.274 336 Q HA 0.697 5.038 4.340 0.003 0.000 0.260 336 Q C -0.700 175.054 176.000 -0.410 0.000 0.974 336 Q CA -0.682 55.056 55.803 -0.109 0.000 0.876 336 Q CB 1.391 30.081 28.738 -0.081 0.000 1.297 336 Q HN 0.384 nan 8.270 nan 0.000 0.446 337 W N 0.175 121.578 121.300 0.171 0.000 3.107 337 W HA 0.512 5.174 4.660 0.003 0.000 0.331 337 W C -0.786 175.835 176.519 0.171 0.000 1.204 337 W CA -0.620 56.839 57.345 0.190 0.000 1.184 337 W CB 1.771 31.393 29.460 0.271 0.000 1.421 337 W HN 0.519 nan 8.180 nan 0.000 0.544 338 T N -0.400 114.353 114.554 0.332 0.000 2.886 338 T HA 0.770 5.122 4.350 0.003 0.000 0.292 338 T C -1.276 173.501 174.700 0.128 0.000 1.012 338 T CA -0.752 61.418 62.100 0.116 0.000 0.982 338 T CB 1.495 70.353 68.868 -0.016 0.000 1.018 338 T HN 0.465 nan 8.240 nan 0.000 0.451 339 Y N 0.094 120.402 120.300 0.013 0.000 2.605 339 Y HA 0.871 5.423 4.550 0.003 0.000 0.343 339 Y C -1.200 174.663 175.900 -0.063 0.000 1.036 339 Y CA -1.463 56.631 58.100 -0.011 0.000 1.065 339 Y CB 1.612 40.104 38.460 0.054 0.000 1.288 339 Y HN 0.624 nan 8.280 nan 0.000 0.481 340 Q N 1.848 121.760 119.800 0.187 0.000 2.309 340 Q HA 0.625 4.967 4.340 0.003 0.000 0.273 340 Q C -1.714 174.430 176.000 0.240 0.000 1.040 340 Q CA -0.518 55.379 55.803 0.157 0.000 0.834 340 Q CB 3.205 31.982 28.738 0.065 0.000 1.345 340 Q HN 0.768 nan 8.270 nan 0.000 0.414 341 I N 3.472 124.171 120.570 0.215 0.000 2.389 341 I HA 0.595 4.766 4.170 0.003 0.000 0.288 341 I C -1.088 175.074 176.117 0.075 0.000 0.999 341 I CA -0.914 60.409 61.300 0.039 0.000 1.129 341 I CB 0.591 38.593 38.000 0.002 0.000 1.288 341 I HN 0.657 nan 8.210 nan 0.000 0.444 342 Y N 3.306 123.508 120.300 -0.163 0.000 2.705 342 Y HA 0.532 5.084 4.550 0.003 0.000 0.332 342 Y C -0.237 175.551 175.900 -0.187 0.000 1.221 342 Y CA -0.932 57.079 58.100 -0.148 0.000 1.059 342 Y CB 1.041 39.442 38.460 -0.099 0.000 1.298 342 Y HN 0.436 nan 8.280 nan 0.000 0.459 343 Q N -0.147 119.583 119.800 -0.118 0.000 2.534 343 Q HA 0.213 4.554 4.340 0.003 0.000 0.252 343 Q C -0.486 175.503 176.000 -0.019 0.000 0.850 343 Q CA 0.029 55.718 55.803 -0.190 0.000 0.974 343 Q CB 1.488 30.125 28.738 -0.169 0.000 1.205 343 Q HN 0.733 nan 8.270 nan 0.000 0.593 344 E N 1.482 121.750 120.200 0.113 0.000 2.207 344 E HA 0.306 4.657 4.350 0.003 0.000 0.270 344 E C -2.604 174.066 176.600 0.117 0.000 0.927 344 E CA -2.684 53.770 56.400 0.091 0.000 0.799 344 E CB 1.693 31.412 29.700 0.031 0.000 1.172 344 E HN -0.200 nan 8.360 nan 0.000 0.404 345 P HA -0.053 nan 4.420 nan 0.000 0.264 345 P C -0.719 176.295 177.300 -0.478 0.000 1.183 345 P CA 0.533 63.317 63.100 -0.527 0.000 0.763 345 P CB 0.040 31.381 31.700 -0.598 0.000 0.807 346 F N 0.287 120.077 119.950 -0.268 0.000 2.778 346 F HA -0.273 4.256 4.527 0.003 0.000 0.399 346 F C 0.590 176.288 175.800 -0.170 0.000 0.604 346 F CA 1.041 58.918 58.000 -0.205 0.000 1.106 346 F CB -2.090 36.798 39.000 -0.186 0.000 1.643 346 F HN 0.352 nan 8.300 nan 0.000 0.290 347 K N 1.681 122.069 120.400 -0.020 0.000 2.319 347 K HA 0.288 4.610 4.320 0.003 0.000 0.237 347 K C -0.258 176.378 176.600 0.060 0.000 1.113 347 K CA -0.486 55.802 56.287 0.001 0.000 1.072 347 K CB 0.203 32.705 32.500 0.004 0.000 1.734 347 K HN 0.037 nan 8.250 nan 0.000 0.429 348 N N 2.209 120.944 118.700 0.058 0.000 2.497 348 N HA 0.096 4.838 4.740 0.003 0.000 0.271 348 N C 0.951 176.532 175.510 0.119 0.000 1.142 348 N CA -0.130 52.996 53.050 0.127 0.000 0.965 348 N CB 1.000 39.566 38.487 0.131 0.000 1.077 348 N HN 0.315 nan 8.380 nan 0.000 0.462 349 L N 0.734 122.044 121.223 0.144 0.000 2.307 349 L HA 0.163 4.505 4.340 0.003 0.000 0.211 349 L C 0.861 177.906 176.870 0.291 0.000 1.099 349 L CA 0.695 55.661 54.840 0.210 0.000 0.816 349 L CB 0.031 42.194 42.059 0.174 0.000 0.952 349 L HN 0.525 nan 8.230 nan 0.000 0.455 350 K N -0.423 120.131 120.400 0.256 0.000 2.587 350 K HA 0.358 4.680 4.320 0.003 0.000 0.276 350 K C -1.394 175.321 176.600 0.191 0.000 0.956 350 K CA -0.490 55.949 56.287 0.253 0.000 0.857 350 K CB 1.985 34.696 32.500 0.353 0.000 1.431 350 K HN -0.083 nan 8.250 nan 0.000 0.420 351 T N -0.753 113.862 114.554 0.102 0.000 2.916 351 T HA 0.855 5.207 4.350 0.003 0.000 0.305 351 T C -0.282 174.239 174.700 -0.298 0.000 1.119 351 T CA -0.482 61.575 62.100 -0.071 0.000 1.008 351 T CB 1.870 70.747 68.868 0.014 0.000 1.129 351 T HN 0.776 nan 8.240 nan 0.000 0.480 352 G N 0.972 109.247 108.800 -0.876 0.000 2.663 352 G HA2 0.734 4.696 3.960 0.003 0.000 0.299 352 G HA3 0.734 4.696 3.960 0.003 0.000 0.299 352 G C -1.981 172.470 174.900 -0.749 0.000 1.372 352 G CA -1.287 43.261 45.100 -0.921 0.000 0.781 352 G HN 0.950 nan 8.290 nan 0.000 0.491 353 K N -1.344 118.920 120.400 -0.226 0.000 2.395 353 K HA 0.748 5.069 4.320 0.003 0.000 0.247 353 K C -2.053 174.749 176.600 0.337 0.000 0.973 353 K CA -1.090 55.237 56.287 0.068 0.000 0.828 353 K CB 3.008 35.547 32.500 0.065 0.000 1.272 353 K HN 0.545 nan 8.250 nan 0.000 0.439 354 Y N 0.262 120.726 120.300 0.274 0.000 2.401 354 Y HA 0.542 5.094 4.550 0.003 0.000 0.330 354 Y C -1.996 174.101 175.900 0.328 0.000 1.071 354 Y CA -0.475 57.809 58.100 0.306 0.000 1.049 354 Y CB 2.185 40.847 38.460 0.338 0.000 1.239 354 Y HN 0.913 nan 8.280 nan 0.000 0.437 355 A N 6.485 129.029 122.820 -0.460 0.000 2.356 355 A HA 0.623 4.945 4.320 0.003 0.000 0.310 355 A C -0.926 176.412 177.584 -0.409 0.000 1.075 355 A CA -1.101 50.790 52.037 -0.243 0.000 0.746 355 A CB 0.775 19.717 19.000 -0.098 0.000 1.221 355 A HN 0.937 nan 8.150 nan 0.000 0.443 356 R N 2.619 123.055 120.500 -0.107 0.000 2.652 356 R HA 0.081 4.423 4.340 0.003 0.000 0.266 356 R C -0.143 176.120 176.300 -0.061 0.000 0.866 356 R CA 1.089 57.182 56.100 -0.011 0.000 1.107 356 R CB -0.614 29.734 30.300 0.079 0.000 0.884 356 R HN 0.748 nan 8.270 nan 0.000 0.421 357 M N 1.220 120.814 119.600 -0.010 0.000 2.575 357 M HA 0.403 4.884 4.480 0.003 0.000 0.284 357 M C -0.404 175.910 176.300 0.024 0.000 1.253 357 M CA -1.150 54.152 55.300 0.004 0.000 0.861 357 M CB 2.088 34.688 32.600 0.001 0.000 1.733 357 M HN 0.810 nan 8.290 nan 0.000 0.462 358 R N 0.662 121.169 120.500 0.012 0.000 3.076 358 R HA -0.004 4.338 4.340 0.003 0.000 0.261 358 R C -0.383 175.904 176.300 -0.021 0.000 0.930 358 R CA 1.237 57.333 56.100 -0.008 0.000 0.649 358 R CB -1.704 28.581 30.300 -0.025 0.000 1.350 358 R HN 1.980 nan 8.270 nan 0.000 0.453 359 G N -0.348 108.457 108.800 0.007 0.000 2.931 359 G HA2 0.316 4.278 3.960 0.003 0.000 0.675 359 G HA3 0.316 4.278 3.960 0.003 0.000 0.675 359 G C -0.302 174.665 174.900 0.111 0.000 1.339 359 G CA -0.326 44.796 45.100 0.037 0.000 0.866 359 G HN 0.897 nan 8.290 nan 0.000 0.616 360 A N 2.331 125.242 122.820 0.153 0.000 3.063 360 A HA 0.626 4.948 4.320 0.003 0.000 0.263 360 A C 0.825 178.513 177.584 0.175 0.000 1.736 360 A CA 0.628 52.738 52.037 0.123 0.000 1.408 360 A CB -0.536 18.512 19.000 0.080 0.000 1.108 360 A HN 0.898 nan 8.150 nan 0.000 0.621 361 H N -0.059 119.019 119.070 0.013 0.000 2.636 361 H HA 0.000 4.559 4.556 0.004 0.000 0.202 361 H C 0.668 175.996 175.328 -0.001 0.000 0.870 361 H CA 0.750 56.807 56.048 0.015 0.000 0.943 361 H CB 0.326 30.104 29.762 0.028 0.000 1.259 361 H HN 0.679 nan 8.280 nan 0.000 0.440 362 T N 2.665 117.303 114.554 0.141 0.000 2.581 362 T HA -0.136 4.215 4.350 0.003 0.000 0.227 362 T C 0.207 174.931 174.700 0.040 0.000 1.023 362 T CA 0.404 62.538 62.100 0.057 0.000 1.158 362 T CB -0.264 68.647 68.868 0.072 0.000 1.013 362 T HN 0.522 nan 8.240 nan 0.000 0.462 363 N N 0.808 119.505 118.700 -0.004 0.000 2.577 363 N HA 0.499 5.241 4.740 0.003 0.000 0.285 363 N C 0.095 175.639 175.510 0.056 0.000 1.309 363 N CA -1.138 51.915 53.050 0.006 0.000 0.798 363 N CB 0.973 39.428 38.487 -0.054 0.000 1.463 363 N HN 0.242 nan 8.380 nan 0.000 0.518 364 D N -0.263 120.210 120.400 0.121 0.000 2.116 364 D HA -0.146 4.496 4.640 0.003 0.000 0.193 364 D C 1.720 178.108 176.300 0.145 0.000 0.998 364 D CA 1.247 55.411 54.000 0.273 0.000 0.836 364 D CB -0.305 40.663 40.800 0.280 0.000 0.951 364 D HN 0.345 nan 8.370 nan 0.000 0.449 365 V N 0.868 120.816 119.914 0.057 0.000 2.307 365 V HA -0.227 3.895 4.120 0.003 0.000 0.245 365 V C 2.467 178.499 176.094 -0.102 0.000 1.045 365 V CA 1.655 64.000 62.300 0.076 0.000 1.024 365 V CB -0.486 31.440 31.823 0.172 0.000 0.651 365 V HN 0.186 nan 8.190 nan 0.000 0.449 366 K N -0.144 119.969 120.400 -0.477 0.000 2.044 366 K HA -0.287 4.035 4.320 0.003 0.000 0.210 366 K C 2.277 178.670 176.600 -0.345 0.000 1.049 366 K CA 2.101 57.840 56.287 -0.913 0.000 0.927 366 K CB -0.177 31.650 32.500 -1.122 0.000 0.713 366 K HN 0.548 nan 8.250 nan 0.000 0.443 367 Q N 0.499 120.186 119.800 -0.190 0.000 2.061 367 Q HA -0.157 4.185 4.340 0.003 0.000 0.204 367 Q C 2.293 178.030 176.000 -0.438 0.000 0.984 367 Q CA 1.509 57.243 55.803 -0.115 0.000 0.846 367 Q CB -0.125 28.697 28.738 0.140 0.000 0.902 367 Q HN 0.367 nan 8.270 nan 0.000 0.421 368 L N 0.713 121.623 121.223 -0.522 0.000 2.012 368 L HA -0.219 4.123 4.340 0.003 0.000 0.210 368 L C 2.728 179.484 176.870 -0.190 0.000 1.073 368 L CA 1.996 56.508 54.840 -0.545 0.000 0.748 368 L CB -0.858 41.051 42.059 -0.250 0.000 0.891 368 L HN 0.517 nan 8.230 nan 0.000 0.431 369 T N -3.422 111.163 114.554 0.052 0.000 2.708 369 T HA -0.242 4.110 4.350 0.003 0.000 0.266 369 T C 1.556 176.254 174.700 -0.005 0.000 1.037 369 T CA 1.446 63.680 62.100 0.222 0.000 1.146 369 T CB -0.462 68.580 68.868 0.290 0.000 0.865 369 T HN 0.410 nan 8.240 nan 0.000 0.435 370 E N 1.669 121.783 120.200 -0.143 0.000 2.085 370 E HA -0.051 4.300 4.350 0.003 0.000 0.194 370 E C 2.692 179.035 176.600 -0.428 0.000 0.994 370 E CA 1.100 57.380 56.400 -0.199 0.000 0.801 370 E CB -0.421 29.247 29.700 -0.055 0.000 0.743 370 E HN 0.707 nan 8.360 nan 0.000 0.453 371 A N 1.093 123.438 122.820 -0.791 0.000 1.858 371 A HA -0.150 4.172 4.320 0.003 0.000 0.216 371 A C 2.570 179.878 177.584 -0.460 0.000 1.190 371 A CA 1.345 52.781 52.037 -1.001 0.000 0.617 371 A CB -0.840 17.520 19.000 -1.065 0.000 0.827 371 A HN 0.112 nan 8.150 nan 0.000 0.443 372 V N 0.154 119.873 119.914 -0.325 0.000 2.252 372 V HA -0.393 3.729 4.120 0.003 0.000 0.249 372 V C 2.690 178.705 176.094 -0.131 0.000 1.056 372 V CA 2.482 64.583 62.300 -0.331 0.000 1.022 372 V CB -1.157 30.492 31.823 -0.291 0.000 0.641 372 V HN 0.649 nan 8.190 nan 0.000 0.445 373 Q N -0.208 119.565 119.800 -0.045 0.000 2.030 373 Q HA -0.275 4.067 4.340 0.003 0.000 0.204 373 Q C 2.472 178.561 176.000 0.148 0.000 0.986 373 Q CA 2.032 57.879 55.803 0.072 0.000 0.843 373 Q CB -0.351 28.266 28.738 -0.202 0.000 0.904 373 Q HN 0.601 nan 8.270 nan 0.000 0.420 374 K N 1.009 121.413 120.400 0.007 0.000 2.044 374 K HA -0.201 4.121 4.320 0.003 0.000 0.210 374 K C 1.912 178.453 176.600 -0.097 0.000 1.049 374 K CA 1.494 57.795 56.287 0.024 0.000 0.927 374 K CB -0.175 32.300 32.500 -0.042 0.000 0.713 374 K HN 0.204 nan 8.250 nan 0.000 0.443 375 I N 0.784 121.245 120.570 -0.181 0.000 2.394 375 I HA -0.202 3.969 4.170 0.003 0.000 0.251 375 I C 2.112 178.197 176.117 -0.052 0.000 1.136 375 I CA 1.177 62.331 61.300 -0.243 0.000 1.425 375 I CB -0.303 37.542 38.000 -0.259 0.000 1.079 375 I HN 0.206 nan 8.210 nan 0.000 0.425 376 T N 0.035 114.633 114.554 0.072 0.000 2.777 376 T HA -0.134 4.218 4.350 0.003 0.000 0.266 376 T C 1.941 176.539 174.700 -0.170 0.000 1.040 376 T CA 1.944 63.995 62.100 -0.081 0.000 1.141 376 T CB -0.380 68.295 68.868 -0.321 0.000 0.868 376 T HN 0.360 nan 8.240 nan 0.000 0.444 377 T N 2.415 117.008 114.554 0.064 0.000 2.684 377 T HA -0.130 4.221 4.350 0.003 0.000 0.267 377 T C 1.906 176.618 174.700 0.020 0.000 1.036 377 T CA 1.298 63.507 62.100 0.183 0.000 1.148 377 T CB -0.361 68.665 68.868 0.264 0.000 0.863 377 T HN 0.530 nan 8.240 nan 0.000 0.436 378 E N 1.092 121.229 120.200 -0.106 0.000 2.070 378 E HA -0.129 4.223 4.350 0.003 0.000 0.197 378 E C 2.639 179.158 176.600 -0.136 0.000 1.004 378 E CA 1.466 57.729 56.400 -0.228 0.000 0.805 378 E CB -0.229 29.086 29.700 -0.641 0.000 0.744 378 E HN 0.380 nan 8.360 nan 0.000 0.451 379 S N 0.881 116.532 115.700 -0.082 0.000 2.368 379 S HA -0.149 4.323 4.470 0.003 0.000 0.225 379 S C 2.072 176.614 174.600 -0.098 0.000 1.030 379 S CA 0.885 59.132 58.200 0.079 0.000 0.999 379 S CB -0.224 63.056 63.200 0.134 0.000 0.844 379 S HN 0.201 nan 8.310 nan 0.000 0.459 380 I N 1.024 121.443 120.570 -0.252 0.000 2.179 380 I HA -0.152 4.020 4.170 0.003 0.000 0.242 380 I C 2.207 178.173 176.117 -0.252 0.000 1.088 380 I CA 0.970 62.036 61.300 -0.389 0.000 1.357 380 I CB -0.468 37.154 38.000 -0.629 0.000 1.051 380 I HN 0.142 nan 8.210 nan 0.000 0.409 381 V N 0.978 120.737 119.914 -0.258 0.000 2.407 381 V HA -0.252 3.869 4.120 0.003 0.000 0.248 381 V C 2.142 178.169 176.094 -0.111 0.000 1.055 381 V CA 1.779 63.970 62.300 -0.183 0.000 1.049 381 V CB -0.252 31.570 31.823 0.000 0.000 0.662 381 V HN 0.322 nan 8.190 nan 0.000 0.455 382 I N -1.877 118.519 120.570 -0.290 0.000 2.368 382 I HA -0.096 4.075 4.170 0.003 0.000 0.238 382 I C 2.185 177.756 176.117 -0.910 0.000 1.076 382 I CA 1.388 62.289 61.300 -0.664 0.000 1.397 382 I CB -0.251 36.989 38.000 -1.267 0.000 1.141 382 I HN 0.345 nan 8.210 nan 0.000 0.430 383 W N 0.472 121.431 121.300 -0.569 0.000 2.907 383 W HA 0.332 4.994 4.660 0.003 0.000 0.271 383 W C 1.180 177.119 176.519 -0.965 0.000 1.253 383 W CA 0.731 57.541 57.345 -0.892 0.000 1.501 383 W CB -0.313 28.582 29.460 -0.941 0.000 1.047 383 W HN 0.343 nan 8.180 nan 0.000 0.610 384 G N 2.321 110.829 108.800 -0.486 0.000 2.248 384 G HA2 -0.272 3.689 3.960 0.003 0.000 0.263 384 G HA3 -0.272 3.689 3.960 0.003 0.000 0.263 384 G C -0.160 174.828 174.900 0.147 0.000 1.082 384 G CA 0.633 45.686 45.100 -0.079 0.000 0.863 384 G HN 0.217 nan 8.290 nan 0.000 0.495 385 K N -0.202 120.203 120.400 0.007 0.000 2.572 385 K HA 0.563 4.884 4.320 0.003 0.000 0.263 385 K C 0.356 176.906 176.600 -0.082 0.000 0.932 385 K CA -0.107 56.229 56.287 0.083 0.000 0.838 385 K CB 1.147 33.705 32.500 0.098 0.000 1.366 385 K HN 0.443 nan 8.250 nan 0.000 0.425 386 T N 0.677 115.189 114.554 -0.070 0.000 2.899 386 T HA 0.586 4.938 4.350 0.003 0.000 0.284 386 T C -2.372 172.257 174.700 -0.118 0.000 1.004 386 T CA -1.234 60.775 62.100 -0.152 0.000 1.043 386 T CB 1.211 69.994 68.868 -0.142 0.000 1.013 386 T HN 0.342 nan 8.240 nan 0.000 0.518 387 P HA 0.512 nan 4.420 nan 0.000 0.287 387 P C -1.291 175.857 177.300 -0.253 0.000 1.292 387 P CA -1.137 61.772 63.100 -0.318 0.000 0.879 387 P CB 1.001 32.357 31.700 -0.574 0.000 1.214 388 K N 0.743 120.958 120.400 -0.309 0.000 2.292 388 K HA 0.407 4.729 4.320 0.003 0.000 0.270 388 K C -0.596 175.858 176.600 -0.244 0.000 1.062 388 K CA -0.316 55.867 56.287 -0.173 0.000 0.916 388 K CB -0.021 32.377 32.500 -0.169 0.000 1.166 388 K HN 0.292 nan 8.250 nan 0.000 0.458 389 F N 1.917 121.791 119.950 -0.127 0.000 2.382 389 F HA 0.261 4.790 4.527 0.003 0.000 0.331 389 F C 0.655 176.349 175.800 -0.177 0.000 1.121 389 F CA -0.335 57.584 58.000 -0.136 0.000 1.183 389 F CB 0.879 39.807 39.000 -0.120 0.000 1.207 389 F HN 0.136 nan 8.300 nan 0.000 0.555 390 K N 3.759 124.171 120.400 0.020 0.000 2.527 390 K HA 0.437 4.758 4.320 0.003 0.000 0.240 390 K C -1.277 175.288 176.600 -0.059 0.000 0.989 390 K CA -0.322 55.932 56.287 -0.055 0.000 0.985 390 K CB 1.092 33.586 32.500 -0.009 0.000 1.221 390 K HN 0.449 nan 8.250 nan 0.000 0.458 391 L N 4.396 125.490 121.223 -0.215 0.000 2.326 391 L HA 0.339 4.681 4.340 0.003 0.000 0.278 391 L C -1.732 175.105 176.870 -0.055 0.000 1.092 391 L CA -1.917 52.783 54.840 -0.232 0.000 0.810 391 L CB 0.759 42.444 42.059 -0.624 0.000 1.153 391 L HN 0.355 nan 8.230 nan 0.000 0.439 392 P HA 0.260 nan 4.420 nan 0.000 0.214 392 P C -0.616 176.759 177.300 0.124 0.000 1.826 392 P CA 0.291 63.454 63.100 0.105 0.000 0.977 392 P CB 0.450 32.252 31.700 0.169 0.000 1.930 393 I N -0.942 119.698 120.570 0.116 0.000 2.908 393 I HA 0.242 4.414 4.170 0.003 0.000 0.300 393 I C -1.036 175.116 176.117 0.058 0.000 1.385 393 I CA -1.139 60.230 61.300 0.115 0.000 1.004 393 I CB 3.062 41.143 38.000 0.136 0.000 1.309 393 I HN -0.154 nan 8.210 nan 0.000 0.449 394 Q N 4.530 124.332 119.800 0.003 0.000 2.313 394 Q HA 0.058 4.400 4.340 0.003 0.000 0.266 394 Q C 0.836 176.632 176.000 -0.341 0.000 0.989 394 Q CA 0.270 56.011 55.803 -0.104 0.000 0.890 394 Q CB 1.475 30.204 28.738 -0.014 0.000 1.200 394 Q HN 0.560 nan 8.270 nan 0.000 0.396 395 K N 2.966 122.938 120.400 -0.712 0.000 2.015 395 K HA -0.308 4.013 4.320 0.003 0.000 0.216 395 K C 1.133 177.449 176.600 -0.473 0.000 1.052 395 K CA 2.322 57.924 56.287 -1.141 0.000 0.937 395 K CB 0.169 32.161 32.500 -0.848 0.000 0.719 395 K HN 0.577 nan 8.250 nan 0.000 0.446 396 E N -0.099 120.003 120.200 -0.164 0.000 2.114 396 E HA -0.188 4.164 4.350 0.003 0.000 0.199 396 E C 1.986 178.612 176.600 0.043 0.000 1.008 396 E CA 2.165 58.599 56.400 0.056 0.000 0.810 396 E CB -0.461 29.350 29.700 0.185 0.000 0.739 396 E HN 0.423 nan 8.360 nan 0.000 0.456 397 T N 0.183 114.783 114.554 0.077 0.000 2.674 397 T HA -0.189 4.163 4.350 0.003 0.000 0.265 397 T C 1.354 176.210 174.700 0.261 0.000 1.039 397 T CA 1.208 63.453 62.100 0.240 0.000 1.150 397 T CB -0.564 68.439 68.868 0.225 0.000 0.864 397 T HN 0.406 nan 8.240 nan 0.000 0.427 398 W N 2.295 123.538 121.300 -0.095 0.000 2.317 398 W HA -0.190 4.472 4.660 0.002 0.000 0.318 398 W C 1.947 178.394 176.519 -0.120 0.000 1.227 398 W CA 1.432 58.705 57.345 -0.120 0.000 1.269 398 W CB -0.150 29.150 29.460 -0.266 0.000 1.155 398 W HN 0.239 nan 8.180 nan 0.000 0.484 399 E N -0.328 119.688 120.200 -0.307 0.000 2.209 399 E HA -0.170 4.182 4.350 0.003 0.000 0.196 399 E C 1.966 178.175 176.600 -0.652 0.000 0.993 399 E CA 1.984 57.951 56.400 -0.723 0.000 0.819 399 E CB -0.691 27.893 29.700 -1.860 0.000 0.745 399 E HN 0.308 nan 8.360 nan 0.000 0.477 400 T N -0.999 113.333 114.554 -0.370 0.000 2.937 400 T HA -0.060 4.292 4.350 0.003 0.000 0.260 400 T C 1.181 175.432 174.700 -0.747 0.000 1.051 400 T CA 0.809 62.661 62.100 -0.412 0.000 1.141 400 T CB -0.130 68.539 68.868 -0.333 0.000 0.879 400 T HN 0.295 nan 8.240 nan 0.000 0.459 401 W N 0.389 121.599 121.300 -0.150 0.000 2.940 401 W HA 0.302 4.964 4.660 0.003 0.000 0.297 401 W C 2.000 178.343 176.519 -0.293 0.000 1.149 401 W CA -1.303 55.940 57.345 -0.171 0.000 1.564 401 W CB -0.278 29.201 29.460 0.032 0.000 1.010 401 W HN 0.280 nan 8.180 nan 0.000 0.578 402 W N 2.074 123.063 121.300 -0.518 0.000 2.318 402 W HA -0.261 4.401 4.660 0.002 0.000 0.313 402 W C 1.550 177.824 176.519 -0.407 0.000 1.221 402 W CA 2.603 59.463 57.345 -0.808 0.000 1.266 402 W CB -1.827 26.490 29.460 -1.905 0.000 1.150 402 W HN -0.057 nan 8.180 nan 0.000 0.496 403 T N -0.368 113.315 114.554 -1.452 0.000 2.803 403 T HA -0.231 4.121 4.350 0.003 0.000 0.269 403 T C 1.454 175.833 174.700 -0.535 0.000 1.052 403 T CA 1.680 63.033 62.100 -1.244 0.000 1.136 403 T CB -0.639 67.525 68.868 -1.174 0.000 0.864 403 T HN 0.138 nan 8.240 nan 0.000 0.467 404 E N 0.717 120.619 120.200 -0.497 0.000 2.333 404 E HA -0.064 4.288 4.350 0.003 0.000 0.198 404 E C 0.821 177.106 176.600 -0.524 0.000 1.007 404 E CA 1.003 57.100 56.400 -0.504 0.000 0.845 404 E CB -0.158 29.144 29.700 -0.663 0.000 0.766 404 E HN 0.802 nan 8.360 nan 0.000 0.507 405 Y N -2.405 117.896 120.300 0.002 0.000 2.471 405 Y HA 0.155 4.706 4.550 0.002 0.000 0.249 405 Y C 0.816 176.742 175.900 0.043 0.000 1.116 405 Y CA -1.058 57.054 58.100 0.020 0.000 1.240 405 Y CB 0.037 38.518 38.460 0.034 0.000 1.251 405 Y HN 0.021 nan 8.280 nan 0.000 0.527 406 W N 3.283 124.562 121.300 -0.034 0.000 2.158 406 W HA 0.132 4.793 4.660 0.003 0.000 0.339 406 W C 0.211 176.692 176.519 -0.063 0.000 1.294 406 W CA 0.830 58.165 57.345 -0.016 0.000 1.231 406 W CB 0.958 30.383 29.460 -0.058 0.000 1.143 406 W HN 0.221 nan 8.180 nan 0.000 0.571 407 Q N 2.762 122.268 119.800 -0.489 0.000 2.089 407 Q HA 0.158 4.500 4.340 0.003 0.000 0.227 407 Q C 0.424 176.127 176.000 -0.496 0.000 0.774 407 Q CA -0.208 55.380 55.803 -0.358 0.000 0.960 407 Q CB 1.253 29.804 28.738 -0.312 0.000 1.179 407 Q HN 0.422 nan 8.270 nan 0.000 0.460 408 A N 0.870 123.105 122.820 -0.974 0.000 2.346 408 A HA 0.246 4.568 4.320 0.003 0.000 0.252 408 A C 1.178 178.539 177.584 -0.372 0.000 1.089 408 A CA 0.504 51.960 52.037 -0.967 0.000 0.797 408 A CB 0.319 18.217 19.000 -1.837 0.000 1.047 408 A HN 0.253 nan 8.150 nan 0.000 0.494 409 T N -2.430 111.831 114.554 -0.489 0.000 3.022 409 T HA 0.162 4.513 4.350 0.003 0.000 0.250 409 T C 0.408 175.212 174.700 0.173 0.000 1.060 409 T CA 0.020 62.078 62.100 -0.071 0.000 1.013 409 T CB -0.245 68.581 68.868 -0.070 0.000 0.982 409 T HN 0.699 nan 8.240 nan 0.000 0.508 410 W N 0.640 122.202 121.300 0.437 0.000 2.576 410 W HA 0.773 5.434 4.660 0.003 0.000 0.360 410 W C -1.146 175.682 176.519 0.514 0.000 1.109 410 W CA -1.785 55.815 57.345 0.426 0.000 1.237 410 W CB 0.795 30.514 29.460 0.432 0.000 1.369 410 W HN -0.116 nan 8.180 nan 0.000 0.609 411 I N 3.410 124.400 120.570 0.699 0.000 2.468 411 I HA 0.195 4.366 4.170 0.003 0.000 0.284 411 I C -2.096 174.059 176.117 0.064 0.000 1.038 411 I CA -2.201 59.289 61.300 0.316 0.000 1.083 411 I CB 2.182 40.131 38.000 -0.085 0.000 1.223 411 I HN -0.012 nan 8.210 nan 0.000 0.443 412 P HA 0.236 nan 4.420 nan 0.000 0.276 412 P C -0.672 176.431 177.300 -0.328 0.000 1.244 412 P CA -0.428 62.652 63.100 -0.033 0.000 0.801 412 P CB 1.073 32.883 31.700 0.183 0.000 1.006 413 E N 1.050 121.128 120.200 -0.203 0.000 2.344 413 E HA 0.243 4.595 4.350 0.003 0.000 0.270 413 E C -0.724 175.781 176.600 -0.159 0.000 1.021 413 E CA 0.540 56.765 56.400 -0.293 0.000 0.887 413 E CB 0.043 29.654 29.700 -0.149 0.000 0.997 413 E HN 0.317 nan 8.360 nan 0.000 0.429 414 W N 2.155 123.343 121.300 -0.188 0.000 2.950 414 W HA 0.627 5.290 4.660 0.004 0.000 0.340 414 W C -0.885 175.320 176.519 -0.523 0.000 1.139 414 W CA -1.384 55.749 57.345 -0.353 0.000 1.188 414 W CB 0.169 29.299 29.460 -0.551 0.000 1.426 414 W HN 0.490 nan 8.180 nan 0.000 0.531 415 E N 0.694 120.689 120.200 -0.342 0.000 2.393 415 E HA 0.745 5.096 4.350 0.003 0.000 0.273 415 E C -1.870 174.276 176.600 -0.757 0.000 0.918 415 E CA -0.947 55.182 56.400 -0.451 0.000 0.773 415 E CB 2.167 31.778 29.700 -0.149 0.000 1.275 415 E HN 0.271 nan 8.360 nan 0.000 0.451 416 F N 0.794 120.713 119.950 -0.052 0.000 2.458 416 F HA 0.634 5.164 4.527 0.004 0.000 0.330 416 F C 0.144 175.926 175.800 -0.031 0.000 1.082 416 F CA -0.669 57.276 58.000 -0.091 0.000 0.995 416 F CB 2.020 40.958 39.000 -0.102 0.000 1.170 416 F HN 0.496 nan 8.300 nan 0.000 0.478 417 V N -0.978 119.012 119.914 0.127 0.000 3.202 417 V HA 0.603 4.725 4.120 0.003 0.000 0.306 417 V C -1.343 174.802 176.094 0.085 0.000 1.283 417 V CA -1.113 61.241 62.300 0.089 0.000 1.065 417 V CB 2.301 34.157 31.823 0.055 0.000 1.079 417 V HN 0.660 nan 8.190 nan 0.000 0.448 418 N N 1.196 119.936 118.700 0.068 0.000 2.707 418 N HA 0.345 5.086 4.740 0.003 0.000 0.235 418 N C -0.325 175.213 175.510 0.046 0.000 1.028 418 N CA -0.212 52.871 53.050 0.056 0.000 0.906 418 N CB 1.336 39.851 38.487 0.047 0.000 1.131 418 N HN 0.854 nan 8.380 nan 0.000 0.509 419 T N 3.024 117.607 114.554 0.048 0.000 2.871 419 T HA 0.081 4.433 4.350 0.003 0.000 0.296 419 T C -2.045 172.660 174.700 0.007 0.000 0.998 419 T CA -0.180 61.944 62.100 0.040 0.000 1.162 419 T CB 0.149 69.047 68.868 0.049 0.000 0.947 419 T HN 0.193 nan 8.240 nan 0.000 0.536 420 P HA 0.186 nan 4.420 nan 0.000 0.271 420 P C -1.874 175.353 177.300 -0.121 0.000 1.220 420 P CA -1.358 61.712 63.100 -0.050 0.000 0.768 420 P CB 0.466 32.145 31.700 -0.034 0.000 0.848 421 P HA -0.164 nan 4.420 nan 0.000 0.216 421 P C 1.270 178.370 177.300 -0.333 0.000 1.150 421 P CA 1.302 64.291 63.100 -0.186 0.000 0.843 421 P CB -0.055 31.553 31.700 -0.153 0.000 0.787 422 L N -1.308 119.633 121.223 -0.470 0.000 2.056 422 L HA -0.122 4.220 4.340 0.003 0.000 0.207 422 L C 2.479 178.596 176.870 -1.255 0.000 1.078 422 L CA 1.083 55.346 54.840 -0.962 0.000 0.749 422 L CB -1.148 40.275 42.059 -1.061 0.000 0.901 422 L HN -0.101 nan 8.230 nan 0.000 0.433 423 V N 0.341 119.855 119.914 -0.666 0.000 2.392 423 V HA -0.334 3.788 4.120 0.003 0.000 0.249 423 V C 2.691 178.677 176.094 -0.179 0.000 1.059 423 V CA 2.099 64.216 62.300 -0.306 0.000 1.051 423 V CB -0.327 31.525 31.823 0.048 0.000 0.658 423 V HN 0.464 nan 8.190 nan 0.000 0.455 424 K N -0.432 119.861 120.400 -0.179 0.000 2.002 424 K HA -0.209 4.113 4.320 0.003 0.000 0.209 424 K C 2.231 178.745 176.600 -0.144 0.000 1.048 424 K CA 2.263 58.502 56.287 -0.079 0.000 0.930 424 K CB -0.415 32.023 32.500 -0.104 0.000 0.714 424 K HN 0.541 nan 8.250 nan 0.000 0.438 425 L N 0.380 121.402 121.223 -0.335 0.000 2.261 425 L HA -0.157 4.185 4.340 0.003 0.000 0.216 425 L C 1.324 178.059 176.870 -0.225 0.000 1.114 425 L CA 0.912 55.560 54.840 -0.320 0.000 0.777 425 L CB -0.124 41.658 42.059 -0.462 0.000 0.910 425 L HN 0.385 nan 8.230 nan 0.000 0.440 426 W N -1.079 119.985 121.300 -0.393 0.000 3.290 426 W HA 0.175 4.837 4.660 0.004 0.000 0.287 426 W C -0.189 175.961 176.519 -0.615 0.000 1.288 426 W CA -0.515 56.424 57.345 -0.676 0.000 1.725 426 W CB -0.649 27.904 29.460 -1.511 0.000 1.103 426 W HN 0.021 nan 8.180 nan 0.000 0.670 427 Y N 0.340 120.668 120.300 0.046 0.000 2.545 427 Y HA 0.437 4.988 4.550 0.003 0.000 0.348 427 Y C 0.749 176.673 175.900 0.041 0.000 1.002 427 Y CA -1.502 56.642 58.100 0.073 0.000 1.039 427 Y CB 0.989 39.494 38.460 0.074 0.000 1.271 427 Y HN -0.104 nan 8.280 nan 0.000 0.467 428 Q N 0.000 119.947 119.800 0.245 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 428 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 428 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481