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 1oop_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPTLSTPGS NQFLTSDDFQ SPSAMPQFDV TPEMDIPGQV NNLMEIAEVD DATA SEQUENCE SVVPVNNTEG KVMSIEAYQI PVQSNPTNGS QVFGFPLTPG ANSVLNRTLL DATA SEQUENCE GEILNYYAHW SGSIKLTFMF CGSAMATGKF LLAYSPPGAG APTTRKEAML DATA SEQUENCE GTHVIWDVGL QSSCVLCIPW ISQTHYRYVV MDEYTAGGYI TCWYQTNIVV DATA SEQUENCE PADAQSDCKI LCFVSACNDF SVRMLKDTPF IKQDNFFQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 L N 3.111 124.331 121.223 -0.006 0.000 2.369 2 L HA 0.524 4.864 4.340 0.000 0.000 0.279 2 L C -1.494 175.372 176.870 -0.006 0.000 1.108 2 L CA -1.479 53.358 54.840 -0.005 0.000 0.852 2 L CB 0.128 42.184 42.059 -0.006 0.000 1.169 2 L HN 0.324 nan 8.230 nan 0.000 0.452 3 P HA 0.098 nan 4.420 nan 0.000 0.262 3 P C -0.648 176.649 177.300 -0.005 0.000 1.199 3 P CA 0.075 63.172 63.100 -0.004 0.000 0.763 3 P CB 0.589 32.287 31.700 -0.003 0.000 0.790 4 T N 3.015 117.565 114.554 -0.006 0.000 2.916 4 T HA 0.642 4.992 4.350 0.000 0.000 0.292 4 T C -0.900 173.796 174.700 -0.006 0.000 1.055 4 T CA -0.600 61.496 62.100 -0.007 0.000 1.009 4 T CB 1.099 69.960 68.868 -0.010 0.000 1.118 4 T HN 0.361 nan 8.240 nan 0.000 0.497 5 L N 1.986 123.205 121.223 -0.006 0.000 2.491 5 L HA 0.593 4.933 4.340 0.000 0.000 0.267 5 L C -0.556 176.311 176.870 -0.005 0.000 0.971 5 L CA -0.401 54.436 54.840 -0.004 0.000 0.857 5 L CB 1.667 43.724 42.059 -0.002 0.000 1.226 5 L HN 0.568 nan 8.230 nan 0.000 0.408 6 S N 2.126 117.822 115.700 -0.006 0.000 2.549 6 S HA 0.443 4.913 4.470 0.000 0.000 0.279 6 S C 0.197 174.796 174.600 -0.001 0.000 1.321 6 S CA -0.226 57.970 58.200 -0.007 0.000 1.054 6 S CB 0.979 64.174 63.200 -0.009 0.000 0.899 6 S HN 0.741 nan 8.310 nan 0.000 0.497 7 T N 0.328 114.883 114.554 0.001 0.000 2.952 7 T HA 0.576 4.926 4.350 0.000 0.000 0.286 7 T C -3.041 171.666 174.700 0.012 0.000 1.024 7 T CA -2.582 59.522 62.100 0.008 0.000 1.029 7 T CB 0.601 69.476 68.868 0.012 0.000 1.094 7 T HN 0.167 nan 8.240 nan 0.000 0.515 8 P HA 0.329 nan 4.420 nan 0.000 0.264 8 P C 1.097 178.414 177.300 0.028 0.000 1.183 8 P CA 1.258 64.369 63.100 0.019 0.000 0.763 8 P CB 0.243 31.954 31.700 0.018 0.000 0.807 9 G N 1.288 110.107 108.800 0.033 0.000 2.307 9 G HA2 -0.205 3.755 3.960 0.000 0.000 0.210 9 G HA3 -0.205 3.755 3.960 0.000 0.000 0.210 9 G C 0.338 175.266 174.900 0.047 0.000 1.005 9 G CA -0.171 44.959 45.100 0.050 0.000 0.634 9 G HN 0.573 nan 8.290 nan 0.000 0.496 10 S N 1.063 116.777 115.700 0.023 0.000 2.558 10 S HA 0.321 4.791 4.470 0.000 0.000 0.293 10 S C 1.121 175.730 174.600 0.015 0.000 1.292 10 S CA 0.988 59.190 58.200 0.004 0.000 1.063 10 S CB 0.225 63.421 63.200 -0.007 0.000 0.831 10 S HN 0.905 nan 8.310 nan 0.000 0.499 11 N N -0.769 117.934 118.700 0.006 0.000 2.815 11 N HA -0.244 4.496 4.740 0.000 0.000 0.247 11 N C 0.071 175.621 175.510 0.066 0.000 1.030 11 N CA 1.338 54.401 53.050 0.021 0.000 0.881 11 N CB -1.071 37.424 38.487 0.013 0.000 1.134 11 N HN 0.882 nan 8.380 nan 0.000 0.582 12 Q N 0.172 120.028 119.800 0.092 0.000 2.318 12 Q HA 0.374 4.714 4.340 0.000 0.000 0.222 12 Q C -0.657 175.486 176.000 0.239 0.000 1.003 12 Q CA -0.365 55.519 55.803 0.134 0.000 0.936 12 Q CB 0.727 29.529 28.738 0.106 0.000 1.204 12 Q HN 0.195 nan 8.270 nan 0.000 0.524 13 F N 2.503 122.485 119.950 0.053 0.000 2.434 13 F HA 0.386 4.913 4.527 0.000 0.000 0.367 13 F C -2.030 173.802 175.800 0.053 0.000 1.093 13 F CA -2.041 55.996 58.000 0.062 0.000 1.085 13 F CB 0.848 39.874 39.000 0.043 0.000 1.322 13 F HN 0.546 nan 8.300 nan 0.000 0.452 14 L N 6.475 127.814 121.223 0.192 0.000 2.275 14 L HA 0.396 4.736 4.340 0.000 0.000 0.288 14 L C 1.142 177.944 176.870 -0.113 0.000 1.046 14 L CA 0.151 54.959 54.840 -0.053 0.000 0.805 14 L CB 1.256 43.332 42.059 0.029 0.000 1.193 14 L HN 0.700 nan 8.230 nan 0.000 0.426 15 T N -0.355 114.010 114.554 -0.315 0.000 2.897 15 T HA -0.118 4.232 4.350 0.000 0.000 0.271 15 T C 1.126 175.799 174.700 -0.044 0.000 1.084 15 T CA 1.360 63.332 62.100 -0.214 0.000 1.123 15 T CB -0.560 68.160 68.868 -0.248 0.000 0.865 15 T HN 0.721 nan 8.240 nan 0.000 0.496 16 S N 1.311 116.976 115.700 -0.059 0.000 2.574 16 S HA 0.245 4.715 4.470 0.000 0.000 0.242 16 S C 0.025 174.575 174.600 -0.084 0.000 0.982 16 S CA -0.801 57.366 58.200 -0.055 0.000 0.977 16 S CB -0.435 62.728 63.200 -0.062 0.000 0.814 16 S HN 0.666 nan 8.310 nan 0.000 0.464 17 D N 0.897 121.251 120.400 -0.077 0.000 2.371 17 D HA 0.333 4.973 4.640 0.000 0.000 0.242 17 D C -0.542 175.563 176.300 -0.325 0.000 1.218 17 D CA -0.199 53.656 54.000 -0.242 0.000 0.945 17 D CB 0.307 41.002 40.800 -0.175 0.000 1.137 17 D HN 0.026 nan 8.370 nan 0.000 0.464 18 D N -0.074 119.926 120.400 -0.666 0.000 2.381 18 D HA 0.244 4.884 4.640 0.000 0.000 0.245 18 D C -1.722 174.289 176.300 -0.482 0.000 1.297 18 D CA -0.402 53.350 54.000 -0.414 0.000 0.931 18 D CB -0.242 40.402 40.800 -0.260 0.000 1.334 18 D HN 0.185 nan 8.370 nan 0.000 0.535 19 F N 0.169 120.134 119.950 0.024 0.000 2.631 19 F HA 0.475 5.002 4.527 0.000 0.000 0.328 19 F C 0.964 176.769 175.800 0.008 0.000 1.067 19 F CA -0.820 57.189 58.000 0.015 0.000 0.969 19 F CB 0.996 40.005 39.000 0.015 0.000 1.332 19 F HN -0.042 nan 8.300 nan 0.000 0.490 20 Q N 0.313 120.254 119.800 0.235 0.000 2.317 20 Q HA 0.699 5.039 4.340 0.000 0.000 0.229 20 Q C -1.061 174.993 176.000 0.089 0.000 0.984 20 Q CA -0.605 55.267 55.803 0.115 0.000 0.911 20 Q CB 1.586 30.370 28.738 0.077 0.000 1.217 20 Q HN 0.693 nan 8.270 nan 0.000 0.501 21 S N -0.073 115.656 115.700 0.048 0.000 2.537 21 S HA 0.499 4.969 4.470 0.000 0.000 0.271 21 S C -2.656 171.949 174.600 0.007 0.000 1.148 21 S CA -1.341 56.872 58.200 0.021 0.000 0.868 21 S CB 0.774 63.985 63.200 0.018 0.000 1.115 21 S HN 0.507 nan 8.310 nan 0.000 0.461 22 P HA 0.293 nan 4.420 nan 0.000 0.269 22 P C -0.491 176.804 177.300 -0.008 0.000 1.209 22 P CA -0.164 62.932 63.100 -0.006 0.000 0.776 22 P CB 0.655 32.348 31.700 -0.012 0.000 0.876 23 S N 0.560 116.258 115.700 -0.003 0.000 2.499 23 S HA 0.435 4.905 4.470 0.000 0.000 0.279 23 S C 1.216 175.808 174.600 -0.013 0.000 1.219 23 S CA -0.137 58.059 58.200 -0.008 0.000 1.062 23 S CB 0.654 63.858 63.200 0.006 0.000 0.978 23 S HN 0.513 nan 8.310 nan 0.000 0.489 24 A N 5.042 127.845 122.820 -0.029 0.000 2.119 24 A HA 0.250 4.570 4.320 0.000 0.000 0.217 24 A C 0.863 178.432 177.584 -0.025 0.000 1.153 24 A CA 0.729 52.747 52.037 -0.031 0.000 0.692 24 A CB -0.343 18.628 19.000 -0.047 0.000 0.799 24 A HN 0.825 nan 8.150 nan 0.000 0.458 25 M N 0.771 120.355 119.600 -0.027 0.000 2.182 25 M HA 0.283 4.763 4.480 0.000 0.000 0.285 25 M C -2.888 173.455 176.300 0.072 0.000 0.956 25 M CA -1.735 53.568 55.300 0.006 0.000 0.878 25 M CB 1.464 34.016 32.600 -0.080 0.000 1.373 25 M HN -0.149 nan 8.290 nan 0.000 0.393 26 P HA 0.021 nan 4.420 nan 0.000 0.264 26 P C -0.125 177.228 177.300 0.088 0.000 1.193 26 P CA 0.416 63.553 63.100 0.061 0.000 0.763 26 P CB 0.495 32.219 31.700 0.039 0.000 0.810 27 Q N -0.278 119.572 119.800 0.082 0.000 2.481 27 Q HA -0.240 4.100 4.340 0.000 0.000 0.258 27 Q C -0.198 175.854 176.000 0.087 0.000 0.961 27 Q CA 0.770 56.612 55.803 0.066 0.000 1.121 27 Q CB -2.526 26.232 28.738 0.034 0.000 1.503 27 Q HN 0.568 nan 8.270 nan 0.000 0.544 28 F N 2.043 121.991 119.950 -0.002 0.000 2.543 28 F HA 0.171 4.699 4.527 0.000 0.000 0.375 28 F C 0.670 176.469 175.800 -0.002 0.000 1.075 28 F CA -0.246 57.752 58.000 -0.002 0.000 1.225 28 F CB 0.573 39.572 39.000 -0.003 0.000 1.099 28 F HN -0.055 nan 8.300 nan 0.000 0.561 29 D N 6.828 126.846 120.400 -0.636 0.000 2.422 29 D HA 0.243 4.883 4.640 0.000 0.000 0.227 29 D C -0.253 175.741 176.300 -0.511 0.000 1.190 29 D CA -0.460 53.284 54.000 -0.427 0.000 0.905 29 D CB 0.582 41.194 40.800 -0.314 0.000 1.034 29 D HN 0.468 nan 8.370 nan 0.000 0.507 30 V N 2.102 121.923 119.914 -0.156 0.000 3.287 30 V HA 0.299 4.419 4.120 0.000 0.000 0.306 30 V C 0.641 176.715 176.094 -0.033 0.000 1.103 30 V CA -0.477 61.830 62.300 0.011 0.000 1.159 30 V CB 1.027 32.935 31.823 0.142 0.000 1.036 30 V HN 0.575 nan 8.190 nan 0.000 0.487 31 T N 3.857 118.425 114.554 0.022 0.000 2.794 31 T HA 0.415 4.765 4.350 0.000 0.000 0.296 31 T C -1.709 172.995 174.700 0.007 0.000 0.949 31 T CA -1.237 60.864 62.100 0.002 0.000 1.101 31 T CB 0.277 69.156 68.868 0.019 0.000 0.905 31 T HN 1.041 nan 8.240 nan 0.000 0.516 32 P HA 0.008 nan 4.420 nan 0.000 0.263 32 P C 0.139 177.441 177.300 0.004 0.000 1.168 32 P CA 0.221 63.319 63.100 -0.003 0.000 0.759 32 P CB 0.461 32.156 31.700 -0.009 0.000 0.782 33 E N 1.105 121.308 120.200 0.006 0.000 2.422 33 E HA 0.047 4.397 4.350 0.000 0.000 0.260 33 E C 0.694 177.296 176.600 0.003 0.000 1.108 33 E CA -0.029 56.375 56.400 0.007 0.000 0.943 33 E CB 0.720 30.424 29.700 0.006 0.000 0.961 33 E HN 0.491 nan 8.360 nan 0.000 0.443 34 M N 0.550 120.152 119.600 0.003 0.000 3.033 34 M HA 0.076 4.556 4.480 0.000 0.000 0.178 34 M C -0.685 175.614 176.300 -0.000 0.000 1.565 34 M CA 0.399 55.700 55.300 0.001 0.000 1.488 34 M CB 1.096 33.697 32.600 0.001 0.000 0.877 34 M HN 0.375 nan 8.290 nan 0.000 0.542 35 D N 0.919 121.319 120.400 -0.001 0.000 3.540 35 D HA 0.106 4.747 4.640 0.000 0.000 0.117 35 D C -1.670 174.628 176.300 -0.003 0.000 0.786 35 D CA 0.068 54.067 54.000 -0.002 0.000 2.078 35 D CB -0.523 40.276 40.800 -0.003 0.000 0.414 35 D HN 0.248 nan 8.370 nan 0.000 0.925 36 I N 2.248 122.816 120.570 -0.003 0.000 2.385 36 I HA 0.393 4.563 4.170 0.000 0.000 0.294 36 I C -1.512 174.602 176.117 -0.006 0.000 0.988 36 I CA -1.572 59.726 61.300 -0.004 0.000 1.265 36 I CB 0.987 38.985 38.000 -0.003 0.000 1.388 36 I HN 0.037 nan 8.210 nan 0.000 0.480 37 P HA 0.147 nan 4.420 nan 0.000 0.269 37 P C 0.451 177.745 177.300 -0.010 0.000 1.217 37 P CA 0.198 63.292 63.100 -0.009 0.000 0.783 37 P CB 0.475 32.170 31.700 -0.010 0.000 0.898 38 G N -0.031 108.762 108.800 -0.011 0.000 2.225 38 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 38 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 38 G C 0.081 174.975 174.900 -0.011 0.000 1.060 38 G CA -0.085 45.007 45.100 -0.013 0.000 0.833 38 G HN 0.743 nan 8.290 nan 0.000 0.498 39 Q N -0.641 119.153 119.800 -0.010 0.000 2.392 39 Q HA 0.509 4.849 4.340 0.000 0.000 0.262 39 Q C -0.051 175.943 176.000 -0.009 0.000 1.003 39 Q CA -0.152 55.646 55.803 -0.008 0.000 0.888 39 Q CB 0.912 29.646 28.738 -0.006 0.000 1.260 39 Q HN 0.334 nan 8.270 nan 0.000 0.435 40 V N 3.912 123.821 119.914 -0.008 0.000 2.680 40 V HA 0.287 4.407 4.120 0.000 0.000 0.309 40 V C 0.044 176.134 176.094 -0.006 0.000 1.052 40 V CA -0.685 61.610 62.300 -0.008 0.000 0.908 40 V CB 1.893 33.711 31.823 -0.009 0.000 1.001 40 V HN 0.939 nan 8.190 nan 0.000 0.431 41 N N 2.429 121.126 118.700 -0.005 0.000 2.445 41 N HA 0.130 4.870 4.740 0.000 0.000 0.204 41 N C 0.054 175.565 175.510 0.002 0.000 1.098 41 N CA 0.200 53.249 53.050 -0.002 0.000 0.859 41 N CB 0.940 39.426 38.487 -0.002 0.000 1.249 41 N HN 0.716 nan 8.380 nan 0.000 0.462 42 N N 0.234 118.935 118.700 0.002 0.000 2.260 42 N HA 0.309 5.049 4.740 0.000 0.000 0.293 42 N C 0.691 176.207 175.510 0.009 0.000 1.058 42 N CA -0.359 52.696 53.050 0.008 0.000 0.824 42 N CB 2.046 40.536 38.487 0.005 0.000 1.551 42 N HN -0.190 nan 8.380 nan 0.000 0.475 43 L N 1.751 122.987 121.223 0.022 0.000 2.189 43 L HA -0.189 4.151 4.340 0.000 0.000 0.214 43 L C 1.774 178.655 176.870 0.018 0.000 1.097 43 L CA 0.931 55.789 54.840 0.031 0.000 0.764 43 L CB -0.361 41.745 42.059 0.078 0.000 0.900 43 L HN 0.731 nan 8.230 nan 0.000 0.436 44 M N -0.626 118.980 119.600 0.011 0.000 2.358 44 M HA -0.185 4.295 4.480 0.000 0.000 0.264 44 M C 1.941 178.235 176.300 -0.011 0.000 1.064 44 M CA 1.425 56.730 55.300 0.009 0.000 1.093 44 M CB -1.003 31.616 32.600 0.031 0.000 1.401 44 M HN 0.303 nan 8.290 nan 0.000 0.440 45 E N 0.338 120.532 120.200 -0.010 0.000 2.150 45 E HA -0.113 4.237 4.350 0.000 0.000 0.193 45 E C 2.010 178.592 176.600 -0.030 0.000 0.985 45 E CA 0.924 57.312 56.400 -0.020 0.000 0.814 45 E CB -0.063 29.628 29.700 -0.016 0.000 0.752 45 E HN 0.504 nan 8.360 nan 0.000 0.466 46 I N 0.583 121.139 120.570 -0.023 0.000 2.333 46 I HA -0.136 4.035 4.170 0.000 0.000 0.246 46 I C 2.365 178.455 176.117 -0.046 0.000 1.106 46 I CA 0.663 61.947 61.300 -0.027 0.000 1.411 46 I CB -0.164 37.832 38.000 -0.007 0.000 1.082 46 I HN 0.034 nan 8.210 nan 0.000 0.420 47 A N 0.158 122.946 122.820 -0.053 0.000 2.172 47 A HA -0.132 4.188 4.320 0.000 0.000 0.216 47 A C 1.967 179.457 177.584 -0.158 0.000 1.154 47 A CA 1.167 53.138 52.037 -0.110 0.000 0.701 47 A CB -0.518 18.406 19.000 -0.127 0.000 0.789 47 A HN 0.438 nan 8.150 nan 0.000 0.465 48 E N -0.494 119.638 120.200 -0.112 0.000 2.479 48 E HA 0.132 4.482 4.350 0.000 0.000 0.193 48 E C -0.711 175.826 176.600 -0.106 0.000 1.049 48 E CA -0.208 56.124 56.400 -0.113 0.000 0.870 48 E CB 0.352 30.007 29.700 -0.075 0.000 0.944 48 E HN 0.342 nan 8.360 nan 0.000 0.492 49 V N 2.129 121.983 119.914 -0.100 0.000 2.427 49 V HA 0.082 4.202 4.120 0.000 0.000 0.286 49 V C 0.016 176.046 176.094 -0.106 0.000 1.034 49 V CA -0.885 61.356 62.300 -0.099 0.000 0.893 49 V CB 1.572 33.348 31.823 -0.079 0.000 0.982 49 V HN 0.017 nan 8.190 nan 0.000 0.452 50 D N 2.996 123.316 120.400 -0.132 0.000 2.488 50 D HA 0.287 4.927 4.640 0.000 0.000 0.238 50 D C 0.147 176.422 176.300 -0.042 0.000 1.138 50 D CA 0.570 54.497 54.000 -0.121 0.000 0.873 50 D CB 0.840 41.466 40.800 -0.290 0.000 1.183 50 D HN 0.722 nan 8.370 nan 0.000 0.458 51 S N -0.043 115.673 115.700 0.027 0.000 2.570 51 S HA 0.542 5.012 4.470 0.000 0.000 0.286 51 S C -0.481 174.147 174.600 0.045 0.000 1.099 51 S CA -1.083 57.128 58.200 0.018 0.000 0.913 51 S CB 1.503 64.682 63.200 -0.036 0.000 1.085 51 S HN 0.134 nan 8.310 nan 0.000 0.480 52 V N 2.119 121.981 119.914 -0.087 0.000 2.470 52 V HA 0.227 4.347 4.120 0.000 0.000 0.276 52 V C 0.038 175.977 176.094 -0.257 0.000 1.040 52 V CA -0.608 61.496 62.300 -0.327 0.000 1.008 52 V CB 0.515 31.977 31.823 -0.602 0.000 0.990 52 V HN 0.726 nan 8.190 nan 0.000 0.477 53 V N 8.043 127.824 119.914 -0.221 0.000 2.461 53 V HA 0.248 4.368 4.120 0.000 0.000 0.275 53 V C -1.607 174.467 176.094 -0.034 0.000 1.047 53 V CA -1.382 60.833 62.300 -0.141 0.000 0.955 53 V CB 1.468 33.136 31.823 -0.257 0.000 0.988 53 V HN 0.797 nan 8.190 nan 0.000 0.471 54 P HA 0.159 nan 4.420 nan 0.000 0.225 54 P C 0.882 178.042 177.300 -0.235 0.000 1.813 54 P CA -0.051 62.993 63.100 -0.093 0.000 1.013 54 P CB 0.775 32.334 31.700 -0.235 0.000 1.961 55 V N 1.027 120.774 119.914 -0.279 0.000 2.407 55 V HA -0.184 3.936 4.120 0.000 0.000 0.248 55 V C 1.681 177.643 176.094 -0.221 0.000 1.055 55 V CA 1.716 63.796 62.300 -0.367 0.000 1.049 55 V CB -1.235 30.314 31.823 -0.456 0.000 0.662 55 V HN 0.383 nan 8.190 nan 0.000 0.455 56 N N 1.945 120.541 118.700 -0.173 0.000 3.091 56 N HA 0.012 4.752 4.740 0.000 0.000 0.301 56 N C 0.479 175.904 175.510 -0.142 0.000 1.325 56 N CA -0.121 52.857 53.050 -0.119 0.000 1.143 56 N CB -1.103 37.326 38.487 -0.097 0.000 1.450 56 N HN 0.781 nan 8.380 nan 0.000 0.542 57 N N -1.414 117.198 118.700 -0.147 0.000 2.802 57 N HA -0.001 4.739 4.740 0.000 0.000 0.288 57 N C -0.471 174.982 175.510 -0.095 0.000 1.268 57 N CA -0.563 52.398 53.050 -0.147 0.000 1.035 57 N CB 0.065 38.457 38.487 -0.158 0.000 1.353 57 N HN 0.061 nan 8.380 nan 0.000 0.522 58 T N -2.014 112.494 114.554 -0.077 0.000 2.889 58 T HA 0.169 4.519 4.350 0.000 0.000 0.291 58 T C 0.892 175.560 174.700 -0.053 0.000 0.995 58 T CA -0.529 61.542 62.100 -0.049 0.000 1.092 58 T CB 1.315 70.164 68.868 -0.031 0.000 0.954 58 T HN 0.465 nan 8.240 nan 0.000 0.506 59 E N 3.265 123.442 120.200 -0.040 0.000 3.285 59 E HA -0.362 3.988 4.350 0.000 0.000 0.364 59 E C 1.789 178.361 176.600 -0.047 0.000 1.168 59 E CA 2.200 58.578 56.400 -0.037 0.000 1.473 59 E CB -1.722 27.963 29.700 -0.025 0.000 1.456 59 E HN 0.821 nan 8.360 nan 0.000 0.376 60 G N -0.458 108.316 108.800 -0.043 0.000 2.623 60 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 60 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 60 G C 1.243 176.106 174.900 -0.062 0.000 1.138 60 G CA 0.547 45.619 45.100 -0.047 0.000 0.794 60 G HN 0.203 nan 8.290 nan 0.000 0.535 61 K N -0.051 120.306 120.400 -0.072 0.000 2.365 61 K HA 0.129 4.449 4.320 0.000 0.000 0.199 61 K C 2.138 178.654 176.600 -0.140 0.000 1.045 61 K CA -0.007 56.222 56.287 -0.097 0.000 0.962 61 K CB 0.043 32.487 32.500 -0.092 0.000 0.759 61 K HN 0.133 nan 8.250 nan 0.000 0.469 62 V N 1.107 120.941 119.914 -0.133 0.000 3.186 62 V HA -0.137 3.983 4.120 0.000 0.000 0.270 62 V C 1.206 177.204 176.094 -0.160 0.000 1.149 62 V CA 1.363 63.565 62.300 -0.163 0.000 1.160 62 V CB -0.260 31.486 31.823 -0.128 0.000 0.758 62 V HN 0.365 nan 8.190 nan 0.000 0.516 63 M N -1.163 118.362 119.600 -0.126 0.000 2.692 63 M HA 0.272 4.752 4.480 0.000 0.000 0.372 63 M C 0.170 176.413 176.300 -0.094 0.000 1.192 63 M CA 0.235 55.474 55.300 -0.102 0.000 0.928 63 M CB 1.083 33.640 32.600 -0.071 0.000 1.366 63 M HN 0.224 nan 8.290 nan 0.000 0.517 64 S N -0.084 115.541 115.700 -0.126 0.000 2.548 64 S HA 0.431 4.901 4.470 0.000 0.000 0.286 64 S C 0.404 174.925 174.600 -0.132 0.000 1.098 64 S CA -0.593 57.547 58.200 -0.099 0.000 0.930 64 S CB 1.611 64.760 63.200 -0.085 0.000 1.070 64 S HN 0.333 nan 8.310 nan 0.000 0.480 65 I N 3.333 123.873 120.570 -0.050 0.000 2.657 65 I HA -0.042 4.128 4.170 0.000 0.000 0.261 65 I C 2.000 178.105 176.117 -0.020 0.000 1.212 65 I CA 1.491 62.810 61.300 0.032 0.000 1.453 65 I CB -0.247 37.798 38.000 0.075 0.000 1.092 65 I HN 0.869 nan 8.210 nan 0.000 0.452 66 E N 0.105 120.260 120.200 -0.075 0.000 2.265 66 E HA -0.218 4.132 4.350 0.000 0.000 0.196 66 E C 2.251 178.763 176.600 -0.147 0.000 0.996 66 E CA 0.844 57.196 56.400 -0.081 0.000 0.832 66 E CB -0.134 29.524 29.700 -0.070 0.000 0.756 66 E HN 0.642 nan 8.360 nan 0.000 0.491 67 A N 0.027 122.671 122.820 -0.293 0.000 2.024 67 A HA -0.182 4.138 4.320 0.000 0.000 0.220 67 A C 1.303 178.671 177.584 -0.360 0.000 1.164 67 A CA 1.122 52.925 52.037 -0.389 0.000 0.643 67 A CB -0.478 18.171 19.000 -0.585 0.000 0.806 67 A HN 0.314 nan 8.150 nan 0.000 0.451 68 Y N 0.371 120.594 120.300 -0.129 0.000 2.511 68 Y HA 0.104 4.654 4.550 0.000 0.000 0.279 68 Y C 0.688 176.491 175.900 -0.162 0.000 1.157 68 Y CA 0.083 58.084 58.100 -0.164 0.000 1.300 68 Y CB -0.082 38.283 38.460 -0.157 0.000 1.052 68 Y HN 0.497 nan 8.280 nan 0.000 0.529 69 Q N 0.925 120.726 119.800 0.002 0.000 2.372 69 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 69 Q C -0.827 175.154 176.000 -0.032 0.000 0.993 69 Q CA -0.362 55.427 55.803 -0.023 0.000 0.854 69 Q CB 1.616 30.343 28.738 -0.018 0.000 1.231 69 Q HN 0.241 nan 8.270 nan 0.000 0.462 70 I N 4.556 125.110 120.570 -0.027 0.000 2.471 70 I HA 0.180 4.350 4.170 0.000 0.000 0.286 70 I C -2.131 174.005 176.117 0.031 0.000 1.079 70 I CA -2.018 59.286 61.300 0.008 0.000 1.398 70 I CB 0.737 38.757 38.000 0.033 0.000 1.403 70 I HN 0.315 nan 8.210 nan 0.000 0.530 71 P HA 0.305 nan 4.420 nan 0.000 0.285 71 P C -0.947 176.429 177.300 0.127 0.000 1.259 71 P CA -0.242 62.900 63.100 0.070 0.000 0.794 71 P CB 1.382 33.123 31.700 0.068 0.000 0.940 72 V N 4.043 124.048 119.914 0.152 0.000 2.851 72 V HA 0.480 4.600 4.120 0.000 0.000 0.307 72 V C -1.054 175.215 176.094 0.291 0.000 1.129 72 V CA -0.309 62.166 62.300 0.291 0.000 0.932 72 V CB 2.211 34.189 31.823 0.259 0.000 1.024 72 V HN 0.579 nan 8.190 nan 0.000 0.426 73 Q N 2.191 122.206 119.800 0.358 0.000 2.685 73 Q HA 0.572 4.912 4.340 0.000 0.000 0.301 73 Q C -0.626 175.446 176.000 0.120 0.000 0.924 73 Q CA -0.593 55.331 55.803 0.201 0.000 0.755 73 Q CB 1.323 30.126 28.738 0.108 0.000 1.470 73 Q HN 0.564 nan 8.270 nan 0.000 0.434 74 S N 0.908 116.638 115.700 0.050 0.000 2.549 74 S HA 0.487 4.957 4.470 0.000 0.000 0.279 74 S C -0.761 173.777 174.600 -0.103 0.000 1.321 74 S CA -0.337 57.847 58.200 -0.027 0.000 1.054 74 S CB -0.214 62.984 63.200 -0.003 0.000 0.899 74 S HN 0.525 nan 8.310 nan 0.000 0.497 75 N N 4.722 123.308 118.700 -0.190 0.000 2.357 75 N HA 0.370 5.110 4.740 0.000 0.000 0.284 75 N C -2.564 172.859 175.510 -0.144 0.000 1.236 75 N CA -1.466 51.468 53.050 -0.192 0.000 0.774 75 N CB 1.621 39.923 38.487 -0.308 0.000 1.534 75 N HN 0.394 nan 8.380 nan 0.000 0.478 76 P HA 0.036 nan 4.420 nan 0.000 0.255 76 P C -0.175 177.083 177.300 -0.070 0.000 1.248 76 P CA 0.512 63.569 63.100 -0.071 0.000 0.807 76 P CB 0.175 31.846 31.700 -0.050 0.000 1.150 77 T N -2.714 111.784 114.554 -0.093 0.000 2.926 77 T HA 0.451 4.801 4.350 0.000 0.000 0.289 77 T C -0.274 174.378 174.700 -0.080 0.000 1.054 77 T CA -0.855 61.203 62.100 -0.070 0.000 1.015 77 T CB 1.471 70.311 68.868 -0.046 0.000 1.167 77 T HN -0.219 nan 8.240 nan 0.000 0.526 78 N N -0.136 118.542 118.700 -0.037 0.000 2.362 78 N HA 0.523 5.263 4.740 0.000 0.000 0.298 78 N C 0.898 176.434 175.510 0.043 0.000 1.048 78 N CA 0.424 53.465 53.050 -0.014 0.000 0.858 78 N CB 1.534 40.011 38.487 -0.017 0.000 1.218 78 N HN 1.261 nan 8.380 nan 0.000 0.488 79 G N 1.117 109.980 108.800 0.106 0.000 2.221 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 79 G C -0.153 174.961 174.900 0.358 0.000 1.041 79 G CA 0.406 45.629 45.100 0.205 0.000 0.807 79 G HN 0.561 nan 8.290 nan 0.000 0.502 80 S N -0.862 115.039 115.700 0.336 0.000 2.579 80 S HA 0.443 4.913 4.470 0.000 0.000 0.275 80 S C 0.349 175.173 174.600 0.373 0.000 1.345 80 S CA -0.201 58.195 58.200 0.327 0.000 1.031 80 S CB 1.779 65.091 63.200 0.188 0.000 0.892 80 S HN 0.680 nan 8.310 nan 0.000 0.529 81 Q N 0.834 120.667 119.800 0.054 0.000 2.288 81 Q HA 0.308 4.648 4.340 0.000 0.000 0.254 81 Q C 0.227 176.048 176.000 -0.299 0.000 0.932 81 Q CA -0.487 54.968 55.803 -0.580 0.000 0.902 81 Q CB 0.818 29.008 28.738 -0.912 0.000 1.203 81 Q HN 0.571 nan 8.270 nan 0.000 0.415 82 V N 4.984 124.625 119.914 -0.455 0.000 2.500 82 V HA 0.116 4.236 4.120 0.000 0.000 0.243 82 V C 0.149 176.185 176.094 -0.097 0.000 1.039 82 V CA 1.258 63.416 62.300 -0.236 0.000 1.053 82 V CB -0.504 31.114 31.823 -0.341 0.000 0.695 82 V HN 0.774 nan 8.190 nan 0.000 0.463 83 F N -2.273 117.538 119.950 -0.232 0.000 2.978 83 F HA 0.773 5.300 4.527 0.000 0.000 0.324 83 F C -0.591 175.144 175.800 -0.109 0.000 1.157 83 F CA -0.692 57.252 58.000 -0.093 0.000 0.879 83 F CB 1.053 40.078 39.000 0.041 0.000 1.364 83 F HN -0.008 nan 8.300 nan 0.000 0.465 84 G N 0.535 109.633 108.800 0.496 0.000 2.691 84 G HA2 0.670 4.630 3.960 0.000 0.000 0.298 84 G HA3 0.670 4.630 3.960 0.000 0.000 0.298 84 G C -2.166 173.042 174.900 0.513 0.000 1.471 84 G CA -0.458 44.830 45.100 0.313 0.000 0.912 84 G HN 1.582 nan 8.290 nan 0.000 0.553 85 F N 0.067 120.201 119.950 0.306 0.000 2.678 85 F HA 0.860 5.387 4.527 0.000 0.000 0.308 85 F C -2.882 173.086 175.800 0.279 0.000 1.118 85 F CA -2.467 55.678 58.000 0.242 0.000 0.959 85 F CB 1.657 40.761 39.000 0.174 0.000 1.305 85 F HN 0.478 nan 8.300 nan 0.000 0.443 86 P HA 0.229 nan 4.420 nan 0.000 0.279 86 P C -0.865 176.586 177.300 0.252 0.000 1.252 86 P CA -0.361 62.900 63.100 0.268 0.000 0.811 86 P CB 2.026 33.879 31.700 0.255 0.000 1.035 87 L N 1.992 123.316 121.223 0.167 0.000 2.399 87 L HA 0.297 4.637 4.340 0.000 0.000 0.257 87 L C -0.308 176.700 176.870 0.231 0.000 1.236 87 L CA 0.751 55.722 54.840 0.218 0.000 1.144 87 L CB -1.148 41.061 42.059 0.250 0.000 1.379 87 L HN 0.266 nan 8.230 nan 0.000 0.414 88 T N 4.316 118.997 114.554 0.213 0.000 3.542 88 T HA 0.249 4.599 4.350 0.000 0.000 0.276 88 T C -1.802 172.962 174.700 0.108 0.000 1.412 88 T CA -0.440 61.777 62.100 0.195 0.000 1.664 88 T CB 0.725 69.705 68.868 0.187 0.000 0.863 88 T HN 0.329 nan 8.240 nan 0.000 0.661 89 P HA -0.131 nan 4.420 nan 0.000 0.217 89 P C 1.688 178.926 177.300 -0.104 0.000 1.148 89 P CA 1.163 64.191 63.100 -0.120 0.000 0.828 89 P CB 0.038 31.527 31.700 -0.352 0.000 0.783 90 G N -0.166 108.566 108.800 -0.114 0.000 2.408 90 G HA2 0.003 3.963 3.960 0.000 0.000 0.215 90 G HA3 0.003 3.963 3.960 0.000 0.000 0.215 90 G C 1.613 176.547 174.900 0.056 0.000 1.156 90 G CA 0.845 45.932 45.100 -0.020 0.000 0.793 90 G HN 0.433 nan 8.290 nan 0.000 0.535 91 A N -0.346 122.527 122.820 0.088 0.000 2.229 91 A HA 0.335 4.655 4.320 0.000 0.000 0.211 91 A C 0.888 178.539 177.584 0.111 0.000 1.193 91 A CA -0.113 51.986 52.037 0.104 0.000 0.879 91 A CB -0.066 18.999 19.000 0.109 0.000 0.911 91 A HN 0.343 nan 8.150 nan 0.000 0.492 92 N N 0.284 119.050 118.700 0.109 0.000 2.520 92 N HA 0.164 4.904 4.740 0.000 0.000 0.273 92 N C 1.360 176.909 175.510 0.066 0.000 1.155 92 N CA 0.656 53.768 53.050 0.103 0.000 0.967 92 N CB 0.971 39.542 38.487 0.139 0.000 1.092 92 N HN 0.193 nan 8.380 nan 0.000 0.457 93 S N 1.582 117.308 115.700 0.044 0.000 2.400 93 S HA -0.158 4.312 4.470 0.000 0.000 0.232 93 S C 1.763 176.326 174.600 -0.061 0.000 1.025 93 S CA 1.045 59.243 58.200 -0.002 0.000 0.993 93 S CB -0.466 62.726 63.200 -0.013 0.000 0.808 93 S HN 0.372 nan 8.310 nan 0.000 0.478 94 V N 1.955 121.813 119.914 -0.093 0.000 2.255 94 V HA -0.130 3.990 4.120 0.000 0.000 0.247 94 V C 2.421 178.381 176.094 -0.223 0.000 1.051 94 V CA 2.005 64.160 62.300 -0.241 0.000 1.018 94 V CB -0.701 30.842 31.823 -0.468 0.000 0.641 94 V HN 0.478 nan 8.190 nan 0.000 0.445 95 L N 0.644 121.791 121.223 -0.127 0.000 2.408 95 L HA 0.066 4.406 4.340 0.000 0.000 0.215 95 L C 2.114 178.971 176.870 -0.021 0.000 1.081 95 L CA 0.667 55.462 54.840 -0.076 0.000 0.840 95 L CB -0.601 41.447 42.059 -0.017 0.000 1.002 95 L HN 0.498 nan 8.230 nan 0.000 0.468 96 N N 0.116 118.831 118.700 0.025 0.000 2.635 96 N HA -0.186 4.554 4.740 0.000 0.000 0.191 96 N C 1.409 176.991 175.510 0.120 0.000 1.155 96 N CA 0.855 53.968 53.050 0.105 0.000 0.927 96 N CB -0.105 38.504 38.487 0.204 0.000 0.976 96 N HN 0.131 nan 8.380 nan 0.000 0.448 97 R N -0.206 120.299 120.500 0.009 0.000 2.437 97 R HA 0.154 4.494 4.340 0.000 0.000 0.257 97 R C 0.239 176.533 176.300 -0.009 0.000 0.927 97 R CA 0.270 56.346 56.100 -0.041 0.000 1.078 97 R CB -0.369 29.847 30.300 -0.139 0.000 1.161 97 R HN 0.482 nan 8.270 nan 0.000 0.529 98 T N -1.428 113.124 114.554 -0.002 0.000 2.726 98 T HA 0.100 4.450 4.350 0.000 0.000 0.294 98 T C 1.580 176.284 174.700 0.007 0.000 1.013 98 T CA -0.680 61.412 62.100 -0.013 0.000 0.996 98 T CB 0.967 69.811 68.868 -0.040 0.000 1.016 98 T HN -0.234 nan 8.240 nan 0.000 0.529 99 L N 0.412 121.630 121.223 -0.008 0.000 2.013 99 L HA -0.018 4.322 4.340 0.000 0.000 0.212 99 L C 2.470 179.343 176.870 0.005 0.000 1.073 99 L CA 1.430 56.272 54.840 0.004 0.000 0.753 99 L CB -1.830 40.216 42.059 -0.022 0.000 0.890 99 L HN 0.791 nan 8.230 nan 0.000 0.432 100 L N -0.380 120.816 121.223 -0.045 0.000 2.017 100 L HA -0.069 4.271 4.340 0.000 0.000 0.208 100 L C 2.325 179.184 176.870 -0.019 0.000 1.073 100 L CA 2.232 57.021 54.840 -0.085 0.000 0.745 100 L CB -1.352 40.598 42.059 -0.181 0.000 0.894 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 G N -1.240 107.561 108.800 0.001 0.000 2.422 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 101 G C 1.426 176.413 174.900 0.144 0.000 1.146 101 G CA 0.601 45.733 45.100 0.054 0.000 0.769 101 G HN 0.476 nan 8.290 nan 0.000 0.547 102 E N 0.295 120.597 120.200 0.169 0.000 2.110 102 E HA -0.062 4.288 4.350 0.000 0.000 0.193 102 E C 2.557 179.326 176.600 0.281 0.000 0.988 102 E CA 0.575 57.125 56.400 0.250 0.000 0.804 102 E CB -0.105 29.729 29.700 0.223 0.000 0.745 102 E HN 0.505 nan 8.360 nan 0.000 0.458 103 I N 0.601 121.321 120.570 0.249 0.000 2.252 103 I HA -0.245 3.925 4.170 0.000 0.000 0.245 103 I C 2.243 178.593 176.117 0.388 0.000 1.102 103 I CA 0.411 61.909 61.300 0.330 0.000 1.385 103 I CB -0.087 38.037 38.000 0.207 0.000 1.064 103 I HN 0.055 nan 8.210 nan 0.000 0.414 104 L N 0.663 122.037 121.223 0.251 0.000 2.127 104 L HA -0.222 4.118 4.340 0.000 0.000 0.211 104 L C 2.001 179.006 176.870 0.226 0.000 1.089 104 L CA 1.720 56.710 54.840 0.249 0.000 0.757 104 L CB -1.077 41.038 42.059 0.094 0.000 0.899 104 L HN 0.299 nan 8.230 nan 0.000 0.434 105 N N -1.762 116.999 118.700 0.101 0.000 2.550 105 N HA -0.145 4.595 4.740 0.000 0.000 0.186 105 N C 0.841 176.222 175.510 -0.215 0.000 1.110 105 N CA 0.584 53.558 53.050 -0.126 0.000 0.912 105 N CB 0.097 38.348 38.487 -0.393 0.000 0.968 105 N HN 0.391 nan 8.380 nan 0.000 0.448 106 Y N -0.916 119.393 120.300 0.015 0.000 2.457 106 Y HA 0.174 4.724 4.550 0.000 0.000 0.263 106 Y C -0.152 175.466 175.900 -0.470 0.000 1.164 106 Y CA 0.012 58.001 58.100 -0.186 0.000 1.274 106 Y CB 0.209 38.570 38.460 -0.165 0.000 1.097 106 Y HN -0.069 nan 8.280 nan 0.000 0.523 107 Y N -2.448 117.922 120.300 0.117 0.000 2.633 107 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 107 Y C 0.814 176.756 175.900 0.071 0.000 1.045 107 Y CA -0.821 57.328 58.100 0.082 0.000 1.098 107 Y CB 1.287 39.816 38.460 0.115 0.000 1.296 107 Y HN -0.243 nan 8.280 nan 0.000 0.494 108 A N -0.742 122.190 122.820 0.186 0.000 2.108 108 A HA 0.263 4.583 4.320 0.000 0.000 0.206 108 A C -0.180 177.655 177.584 0.418 0.000 1.212 108 A CA 0.476 52.623 52.037 0.184 0.000 0.843 108 A CB -0.192 18.812 19.000 0.007 0.000 0.902 108 A HN 0.845 nan 8.150 nan 0.000 0.477 109 H N -1.805 117.416 119.070 0.251 0.000 2.747 109 H HA 0.537 5.093 4.556 0.000 0.000 0.371 109 H C -1.003 174.495 175.328 0.285 0.000 1.161 109 H CA -1.044 55.112 56.048 0.181 0.000 1.167 109 H CB 1.603 31.292 29.762 -0.121 0.000 1.732 109 H HN 0.593 nan 8.280 nan 0.000 0.544 110 W N 0.732 122.187 121.300 0.259 0.000 3.042 110 W HA 0.693 5.353 4.660 0.000 0.000 0.342 110 W C -1.717 174.768 176.519 -0.056 0.000 1.240 110 W CA -1.131 56.249 57.345 0.059 0.000 1.166 110 W CB 1.701 31.201 29.460 0.068 0.000 1.469 110 W HN 0.594 nan 8.180 nan 0.000 0.579 111 S N 0.602 115.927 115.700 -0.624 0.000 2.556 111 S HA 0.718 5.188 4.470 0.000 0.000 0.280 111 S C -0.615 173.135 174.600 -1.418 0.000 1.141 111 S CA 0.513 57.808 58.200 -1.508 0.000 0.883 111 S CB 0.930 63.168 63.200 -1.602 0.000 1.103 111 S HN 1.977 nan 8.310 nan 0.000 0.453 112 G N 1.905 109.939 108.800 -1.277 0.000 2.369 112 G HA2 0.342 4.302 3.960 0.000 0.000 0.307 112 G HA3 0.342 4.302 3.960 0.000 0.000 0.307 112 G C -1.225 173.875 174.900 0.333 0.000 1.327 112 G CA -0.317 44.551 45.100 -0.386 0.000 0.963 112 G HN 0.995 nan 8.290 nan 0.000 0.590 113 S N -0.888 115.042 115.700 0.382 0.000 2.608 113 S HA 0.830 5.300 4.470 0.000 0.000 0.291 113 S C -0.065 174.739 174.600 0.339 0.000 1.146 113 S CA -0.410 57.991 58.200 0.334 0.000 1.043 113 S CB 1.342 64.653 63.200 0.185 0.000 1.037 113 S HN 0.592 nan 8.310 nan 0.000 0.520 114 I N 1.631 122.326 120.570 0.208 0.000 2.689 114 I HA 0.410 4.580 4.170 0.000 0.000 0.299 114 I C -0.630 175.506 176.117 0.031 0.000 1.059 114 I CA -0.626 60.724 61.300 0.084 0.000 1.055 114 I CB 2.076 40.141 38.000 0.109 0.000 1.243 114 I HN 0.359 nan 8.210 nan 0.000 0.425 115 K N 6.203 126.593 120.400 -0.018 0.000 2.244 115 K HA 0.661 4.981 4.320 0.000 0.000 0.260 115 K C -1.392 175.182 176.600 -0.044 0.000 0.951 115 K CA -0.549 55.724 56.287 -0.023 0.000 0.826 115 K CB 1.974 34.444 32.500 -0.051 0.000 1.108 115 K HN 0.406 nan 8.250 nan 0.000 0.433 116 L N 2.641 123.843 121.223 -0.035 0.000 2.325 116 L HA 0.386 4.726 4.340 0.000 0.000 0.281 116 L C -0.456 176.220 176.870 -0.324 0.000 1.004 116 L CA -0.614 54.137 54.840 -0.149 0.000 0.823 116 L CB 1.974 44.043 42.059 0.016 0.000 1.236 116 L HN 0.598 nan 8.230 nan 0.000 0.415 117 T N 2.735 117.041 114.554 -0.413 0.000 2.797 117 T HA 0.580 4.930 4.350 0.000 0.000 0.279 117 T C -0.636 173.685 174.700 -0.630 0.000 0.991 117 T CA -0.286 61.605 62.100 -0.350 0.000 0.979 117 T CB 0.832 69.643 68.868 -0.094 0.000 0.943 117 T HN 0.067 nan 8.240 nan 0.000 0.444 118 F N 2.528 122.390 119.950 -0.147 0.000 2.444 118 F HA 0.538 5.065 4.527 0.000 0.000 0.342 118 F C 0.326 176.067 175.800 -0.099 0.000 1.121 118 F CA -0.998 56.897 58.000 -0.175 0.000 0.997 118 F CB 1.493 40.273 39.000 -0.365 0.000 1.130 118 F HN 0.219 nan 8.300 nan 0.000 0.454 119 M N 5.128 124.884 119.600 0.259 0.000 2.114 119 M HA 0.354 4.834 4.480 0.000 0.000 0.332 119 M C -1.420 175.168 176.300 0.481 0.000 1.014 119 M CA -0.841 54.679 55.300 0.367 0.000 0.956 119 M CB 0.962 33.772 32.600 0.350 0.000 1.551 119 M HN 0.608 nan 8.290 nan 0.000 0.427 120 F N 5.238 125.480 119.950 0.486 0.000 2.445 120 F HA 0.235 4.762 4.527 0.000 0.000 0.359 120 F C -0.090 175.830 175.800 0.201 0.000 1.101 120 F CA -0.024 58.181 58.000 0.341 0.000 1.177 120 F CB 0.549 39.735 39.000 0.310 0.000 1.110 120 F HN 0.589 nan 8.300 nan 0.000 0.522 121 C N 6.233 125.340 119.300 -0.322 0.000 2.395 121 C HA 0.389 4.849 4.460 0.000 0.000 0.315 121 C C 1.452 176.189 174.990 -0.423 0.000 1.399 121 C CA -0.335 58.538 59.018 -0.242 0.000 1.788 121 C CB -1.749 25.914 27.740 -0.128 0.000 2.564 121 C HN 1.042 nan 8.230 nan 0.000 0.552 122 G N 1.398 109.665 108.800 -0.888 0.000 2.514 122 G HA2 0.429 4.389 3.960 0.000 0.000 0.245 122 G HA3 0.429 4.389 3.960 0.000 0.000 0.245 122 G C 0.158 175.062 174.900 0.007 0.000 1.488 122 G CA 0.250 45.084 45.100 -0.443 0.000 1.063 122 G HN 0.585 nan 8.290 nan 0.000 0.557 123 S N -2.150 113.639 115.700 0.147 0.000 2.621 123 S HA 0.581 5.051 4.470 0.000 0.000 0.302 123 S C 1.221 175.929 174.600 0.181 0.000 1.093 123 S CA 0.243 58.520 58.200 0.129 0.000 1.017 123 S CB 1.704 64.957 63.200 0.088 0.000 1.077 123 S HN 1.283 nan 8.310 nan 0.000 0.517 124 A N 1.375 124.274 122.820 0.131 0.000 2.139 124 A HA -0.045 4.275 4.320 0.000 0.000 0.221 124 A C 1.772 179.413 177.584 0.096 0.000 1.159 124 A CA 1.243 53.350 52.037 0.116 0.000 0.662 124 A CB -0.791 18.259 19.000 0.084 0.000 0.796 124 A HN 0.786 nan 8.150 nan 0.000 0.463 125 M N -0.858 118.797 119.600 0.092 0.000 2.502 125 M HA 0.235 4.715 4.480 0.000 0.000 0.243 125 M C 0.972 177.315 176.300 0.073 0.000 1.130 125 M CA 0.325 55.666 55.300 0.069 0.000 1.055 125 M CB -0.999 31.634 32.600 0.055 0.000 1.457 125 M HN 0.382 nan 8.290 nan 0.000 0.488 126 A N 1.288 124.180 122.820 0.120 0.000 2.302 126 A HA 0.576 4.896 4.320 0.000 0.000 0.285 126 A C 0.551 178.156 177.584 0.035 0.000 1.105 126 A CA -0.147 51.969 52.037 0.132 0.000 0.816 126 A CB 0.395 19.574 19.000 0.299 0.000 1.067 126 A HN 0.419 nan 8.150 nan 0.000 0.489 127 T N -1.716 112.818 114.554 -0.033 0.000 2.812 127 T HA 0.874 5.224 4.350 0.000 0.000 0.294 127 T C -0.272 174.302 174.700 -0.209 0.000 1.159 127 T CA -0.140 61.870 62.100 -0.150 0.000 1.008 127 T CB 1.662 70.472 68.868 -0.097 0.000 1.289 127 T HN 2.396 nan 8.240 nan 0.000 0.514 128 G N 0.509 109.125 108.800 -0.307 0.000 2.358 128 G HA2 0.475 4.435 3.960 0.000 0.000 0.301 128 G HA3 0.475 4.435 3.960 0.000 0.000 0.301 128 G C -2.198 172.394 174.900 -0.513 0.000 1.539 128 G CA -1.049 43.813 45.100 -0.396 0.000 0.893 128 G HN 0.758 nan 8.290 nan 0.000 0.636 129 K N 0.224 120.291 120.400 -0.556 0.000 2.378 129 K HA 0.697 5.017 4.320 0.000 0.000 0.252 129 K C -1.401 174.839 176.600 -0.600 0.000 0.931 129 K CA -0.596 55.442 56.287 -0.414 0.000 0.794 129 K CB 2.231 34.619 32.500 -0.188 0.000 1.181 129 K HN 0.299 nan 8.250 nan 0.000 0.425 130 F N 1.556 121.437 119.950 -0.116 0.000 2.579 130 F HA 0.498 5.025 4.527 0.000 0.000 0.324 130 F C -0.285 175.573 175.800 0.095 0.000 1.058 130 F CA -1.083 56.891 58.000 -0.043 0.000 0.944 130 F CB 1.460 40.416 39.000 -0.073 0.000 1.245 130 F HN 0.227 nan 8.300 nan 0.000 0.477 131 L N 4.003 125.408 121.223 0.304 0.000 2.316 131 L HA 0.601 4.941 4.340 0.000 0.000 0.280 131 L C -1.652 175.373 176.870 0.257 0.000 1.006 131 L CA -0.473 54.528 54.840 0.268 0.000 0.836 131 L CB 0.744 42.912 42.059 0.181 0.000 1.221 131 L HN 0.534 nan 8.230 nan 0.000 0.418 132 L N 5.579 126.936 121.223 0.224 0.000 2.289 132 L HA 0.862 5.202 4.340 0.000 0.000 0.285 132 L C 0.005 177.002 176.870 0.212 0.000 1.049 132 L CA -0.230 54.684 54.840 0.124 0.000 0.804 132 L CB 1.570 43.674 42.059 0.076 0.000 1.195 132 L HN 0.725 nan 8.230 nan 0.000 0.428 133 A N 2.526 125.469 122.820 0.204 0.000 2.556 133 A HA 0.739 5.059 4.320 0.000 0.000 0.294 133 A C -2.086 175.662 177.584 0.274 0.000 1.091 133 A CA -0.453 51.733 52.037 0.249 0.000 0.704 133 A CB 1.694 20.815 19.000 0.202 0.000 1.300 133 A HN 0.558 nan 8.150 nan 0.000 0.406 134 Y N 0.797 121.176 120.300 0.132 0.000 2.425 134 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 134 Y C -0.777 175.185 175.900 0.103 0.000 0.969 134 Y CA -1.142 57.021 58.100 0.105 0.000 1.052 134 Y CB 2.307 40.824 38.460 0.095 0.000 1.215 134 Y HN 0.526 nan 8.280 nan 0.000 0.451 135 S N 8.290 123.670 115.700 -0.534 0.000 2.756 135 S HA 0.443 4.913 4.470 0.000 0.000 0.303 135 S C -2.900 171.309 174.600 -0.652 0.000 1.135 135 S CA -1.292 56.649 58.200 -0.433 0.000 1.066 135 S CB 1.588 64.764 63.200 -0.040 0.000 1.008 135 S HN 0.489 nan 8.310 nan 0.000 0.482 136 P HA 0.154 nan 4.420 nan 0.000 0.269 136 P C -2.103 175.053 177.300 -0.241 0.000 1.217 136 P CA -0.841 61.986 63.100 -0.455 0.000 0.783 136 P CB -0.171 31.369 31.700 -0.266 0.000 0.898 137 P HA 0.073 nan 4.420 nan 0.000 0.282 137 P C 0.655 177.937 177.300 -0.030 0.000 1.286 137 P CA 0.441 63.475 63.100 -0.109 0.000 0.777 137 P CB 0.282 31.893 31.700 -0.148 0.000 1.184 138 G N -1.572 107.243 108.800 0.025 0.000 2.604 138 G HA2 -0.074 3.886 3.960 0.000 0.000 0.205 138 G HA3 -0.074 3.886 3.960 0.000 0.000 0.205 138 G C 0.281 175.204 174.900 0.037 0.000 1.186 138 G CA 0.330 45.439 45.100 0.015 0.000 0.753 138 G HN 0.876 nan 8.290 nan 0.000 0.526 139 A N 0.405 123.255 122.820 0.050 0.000 2.326 139 A HA 0.927 5.247 4.320 0.000 0.000 0.303 139 A C 1.234 178.863 177.584 0.075 0.000 1.164 139 A CA 0.900 52.959 52.037 0.037 0.000 0.929 139 A CB 0.423 19.429 19.000 0.011 0.000 1.363 139 A HN 1.787 nan 8.150 nan 0.000 0.498 140 G N -1.199 107.610 108.800 0.015 0.000 2.514 140 G HA2 0.529 4.489 3.960 0.000 0.000 0.245 140 G HA3 0.529 4.489 3.960 0.000 0.000 0.245 140 G C 0.323 175.093 174.900 -0.217 0.000 1.488 140 G CA 0.259 45.330 45.100 -0.049 0.000 1.063 140 G HN 1.493 nan 8.290 nan 0.000 0.557 141 A N 0.273 122.767 122.820 -0.543 0.000 2.303 141 A HA 0.719 5.039 4.320 0.000 0.000 0.317 141 A C -2.108 175.328 177.584 -0.248 0.000 1.149 141 A CA -1.254 50.304 52.037 -0.798 0.000 0.822 141 A CB 0.854 19.240 19.000 -1.022 0.000 1.131 141 A HN 0.499 nan 8.150 nan 0.000 0.493 142 P HA 0.133 nan 4.420 nan 0.000 0.276 142 P C 0.394 177.776 177.300 0.138 0.000 1.230 142 P CA 0.190 63.290 63.100 0.000 0.000 0.776 142 P CB 1.076 32.790 31.700 0.024 0.000 0.888 143 T N -1.584 113.015 114.554 0.075 0.000 3.023 143 T HA 0.158 4.508 4.350 0.000 0.000 0.253 143 T C 0.662 175.488 174.700 0.209 0.000 1.038 143 T CA 0.231 62.442 62.100 0.184 0.000 0.962 143 T CB -0.304 68.602 68.868 0.063 0.000 1.018 143 T HN 0.583 nan 8.240 nan 0.000 0.521 144 T N -1.632 112.823 114.554 -0.165 0.000 2.864 144 T HA 0.518 4.868 4.350 0.000 0.000 0.299 144 T C 0.582 174.576 174.700 -1.176 0.000 1.166 144 T CA -1.053 60.780 62.100 -0.444 0.000 1.007 144 T CB 2.573 71.305 68.868 -0.227 0.000 1.219 144 T HN -0.025 nan 8.240 nan 0.000 0.506 145 R N 0.548 120.373 120.500 -1.124 0.000 2.115 145 R HA -0.025 4.315 4.340 0.000 0.000 0.230 145 R C 2.225 178.112 176.300 -0.688 0.000 1.111 145 R CA 1.579 56.981 56.100 -1.164 0.000 0.976 145 R CB -0.212 29.756 30.300 -0.553 0.000 0.870 145 R HN 0.772 nan 8.270 nan 0.000 0.445 146 K N 0.528 120.662 120.400 -0.444 0.000 2.147 146 K HA -0.151 4.169 4.320 0.000 0.000 0.205 146 K C 1.386 177.806 176.600 -0.301 0.000 1.049 146 K CA 1.645 57.751 56.287 -0.303 0.000 0.936 146 K CB 0.115 32.496 32.500 -0.198 0.000 0.722 146 K HN 0.293 nan 8.250 nan 0.000 0.446 147 E N 0.040 120.033 120.200 -0.344 0.000 2.051 147 E HA -0.101 4.249 4.350 0.000 0.000 0.189 147 E C 2.070 178.507 176.600 -0.273 0.000 0.979 147 E CA 0.809 57.055 56.400 -0.256 0.000 0.803 147 E CB -0.074 29.502 29.700 -0.206 0.000 0.761 147 E HN 0.438 nan 8.360 nan 0.000 0.451 148 A N 2.330 124.900 122.820 -0.418 0.000 1.877 148 A HA -0.193 4.127 4.320 0.000 0.000 0.216 148 A C 2.201 179.604 177.584 -0.301 0.000 1.186 148 A CA 1.520 53.373 52.037 -0.307 0.000 0.620 148 A CB -0.615 18.133 19.000 -0.420 0.000 0.822 148 A HN 0.272 nan 8.150 nan 0.000 0.443 149 M N -0.050 119.277 119.600 -0.455 0.000 2.337 149 M HA -0.097 4.383 4.480 0.000 0.000 0.261 149 M C 1.146 177.235 176.300 -0.352 0.000 1.067 149 M CA 1.694 56.640 55.300 -0.591 0.000 1.074 149 M CB -0.727 31.569 32.600 -0.507 0.000 1.395 149 M HN 0.406 nan 8.290 nan 0.000 0.431 150 L N 0.102 121.212 121.223 -0.188 0.000 2.599 150 L HA 0.145 4.485 4.340 0.000 0.000 0.230 150 L C 1.357 178.222 176.870 -0.009 0.000 1.141 150 L CA -0.065 54.732 54.840 -0.072 0.000 0.877 150 L CB -0.743 41.269 42.059 -0.077 0.000 1.009 150 L HN 0.368 nan 8.230 nan 0.000 0.447 151 G N -1.039 107.766 108.800 0.009 0.000 3.107 151 G HA2 0.296 4.256 3.960 0.000 0.000 0.232 151 G HA3 0.296 4.256 3.960 0.000 0.000 0.232 151 G C -0.626 174.387 174.900 0.190 0.000 1.339 151 G CA -0.307 44.825 45.100 0.052 0.000 1.033 151 G HN -0.117 nan 8.290 nan 0.000 0.567 152 T N 1.559 116.212 114.554 0.166 0.000 2.769 152 T HA 0.390 4.740 4.350 0.000 0.000 0.293 152 T C -0.184 174.694 174.700 0.296 0.000 0.931 152 T CA 0.314 62.545 62.100 0.219 0.000 1.139 152 T CB -0.434 68.592 68.868 0.264 0.000 0.881 152 T HN 0.653 nan 8.240 nan 0.000 0.532 153 H N 0.375 119.506 119.070 0.101 0.000 2.985 153 H HA 0.743 5.299 4.556 0.000 0.000 0.360 153 H C -1.787 173.603 175.328 0.104 0.000 1.221 153 H CA -1.095 55.017 56.048 0.107 0.000 1.121 153 H CB 0.949 30.759 29.762 0.080 0.000 1.854 153 H HN 0.300 nan 8.280 nan 0.000 0.551 154 V N 2.254 122.287 119.914 0.199 0.000 2.789 154 V HA 0.334 4.454 4.120 0.000 0.000 0.311 154 V C 0.015 176.248 176.094 0.232 0.000 1.073 154 V CA -0.777 61.601 62.300 0.131 0.000 0.921 154 V CB 2.151 34.056 31.823 0.138 0.000 1.009 154 V HN 0.655 nan 8.190 nan 0.000 0.426 155 I N 3.667 124.363 120.570 0.210 0.000 2.337 155 I HA 0.253 4.423 4.170 0.000 0.000 0.285 155 I C -0.882 175.419 176.117 0.307 0.000 1.041 155 I CA -0.215 61.235 61.300 0.251 0.000 1.199 155 I CB 0.819 38.933 38.000 0.190 0.000 1.370 155 I HN 0.678 nan 8.210 nan 0.000 0.470 156 W N 8.049 129.431 121.300 0.137 0.000 2.311 156 W HA 0.294 4.954 4.660 0.000 0.000 0.310 156 W C -0.500 176.093 176.519 0.124 0.000 1.274 156 W CA -0.597 56.834 57.345 0.144 0.000 1.215 156 W CB 0.627 30.199 29.460 0.186 0.000 1.227 156 W HN 0.367 nan 8.180 nan 0.000 0.523 157 D N 5.165 125.758 120.400 0.321 0.000 2.408 157 D HA 0.290 4.930 4.640 0.000 0.000 0.243 157 D C -1.065 175.178 176.300 -0.095 0.000 1.075 157 D CA -0.444 53.553 54.000 -0.004 0.000 0.832 157 D CB 1.730 42.560 40.800 0.049 0.000 1.162 157 D HN 0.075 nan 8.370 nan 0.000 0.515 158 V N 3.333 123.005 119.914 -0.403 0.000 2.637 158 V HA 0.722 4.842 4.120 0.000 0.000 0.296 158 V C 1.297 177.293 176.094 -0.164 0.000 1.046 158 V CA 0.637 62.692 62.300 -0.408 0.000 1.066 158 V CB 0.748 32.051 31.823 -0.867 0.000 0.968 158 V HN 0.796 nan 8.190 nan 0.000 0.483 159 G N 2.344 111.124 108.800 -0.032 0.000 2.450 159 G HA2 0.331 4.291 3.960 0.000 0.000 0.273 159 G HA3 0.331 4.291 3.960 0.000 0.000 0.273 159 G C -0.137 174.810 174.900 0.080 0.000 1.221 159 G CA -0.516 44.595 45.100 0.018 0.000 0.900 159 G HN 0.445 nan 8.290 nan 0.000 0.483 160 L N 1.035 122.305 121.223 0.080 0.000 2.021 160 L HA -0.051 4.289 4.340 0.000 0.000 0.215 160 L C 2.006 178.948 176.870 0.121 0.000 1.074 160 L CA 2.130 57.025 54.840 0.091 0.000 0.760 160 L CB -0.392 41.710 42.059 0.071 0.000 0.889 160 L HN 0.650 nan 8.230 nan 0.000 0.433 161 Q N -0.089 119.793 119.800 0.137 0.000 2.381 161 Q HA 0.069 4.409 4.340 0.000 0.000 0.243 161 Q C 1.070 177.227 176.000 0.261 0.000 1.154 161 Q CA 0.641 56.542 55.803 0.162 0.000 0.899 161 Q CB 0.602 29.424 28.738 0.140 0.000 1.396 161 Q HN 0.453 nan 8.270 nan 0.000 0.485 162 S N 2.594 118.451 115.700 0.261 0.000 2.370 162 S HA -0.079 4.391 4.470 0.000 0.000 0.226 162 S C 0.633 175.521 174.600 0.480 0.000 1.033 162 S CA 0.876 59.304 58.200 0.380 0.000 1.011 162 S CB -0.112 63.269 63.200 0.302 0.000 0.852 162 S HN 0.586 nan 8.310 nan 0.000 0.457 163 S N 0.222 116.079 115.700 0.262 0.000 2.651 163 S HA 0.679 5.149 4.470 0.000 0.000 0.291 163 S C -0.374 174.156 174.600 -0.116 0.000 1.141 163 S CA -0.680 57.574 58.200 0.089 0.000 1.027 163 S CB 1.480 64.709 63.200 0.049 0.000 1.043 163 S HN 0.689 nan 8.310 nan 0.000 0.530 164 C N 1.775 120.809 119.300 -0.443 0.000 2.985 164 C HA 0.725 5.185 4.460 0.000 0.000 0.314 164 C C -1.289 173.530 174.990 -0.285 0.000 1.215 164 C CA -0.364 58.358 59.018 -0.493 0.000 1.414 164 C CB 0.466 27.514 27.740 -1.153 0.000 1.842 164 C HN 0.703 nan 8.230 nan 0.000 0.477 165 V N 5.375 125.213 119.914 -0.126 0.000 2.398 165 V HA 0.517 4.637 4.120 0.000 0.000 0.286 165 V C -0.271 175.856 176.094 0.055 0.000 1.026 165 V CA -0.433 61.846 62.300 -0.034 0.000 0.868 165 V CB 1.313 33.113 31.823 -0.039 0.000 0.982 165 V HN 0.776 nan 8.190 nan 0.000 0.443 166 L N 6.280 127.589 121.223 0.144 0.000 2.287 166 L HA 0.626 4.966 4.340 0.000 0.000 0.287 166 L C -0.401 176.538 176.870 0.115 0.000 1.022 166 L CA 0.084 55.034 54.840 0.184 0.000 0.814 166 L CB 1.004 43.264 42.059 0.336 0.000 1.217 166 L HN 0.812 nan 8.230 nan 0.000 0.420 167 C N 6.709 126.057 119.300 0.080 0.000 2.303 167 C HA 0.607 5.067 4.460 0.000 0.000 0.326 167 C C 0.160 175.170 174.990 0.033 0.000 1.285 167 C CA -0.849 58.198 59.018 0.049 0.000 1.675 167 C CB -0.419 27.343 27.740 0.038 0.000 2.289 167 C HN 0.799 nan 8.230 nan 0.000 0.512 168 I N 9.472 130.036 120.570 -0.011 0.000 2.291 168 I HA 0.296 4.466 4.170 0.000 0.000 0.290 168 I C -1.638 174.435 176.117 -0.072 0.000 1.050 168 I CA -1.448 59.757 61.300 -0.157 0.000 1.245 168 I CB 1.096 38.925 38.000 -0.285 0.000 1.405 168 I HN 0.575 nan 8.210 nan 0.000 0.478 169 P HA -0.119 nan 4.420 nan 0.000 0.269 169 P C -0.841 176.543 177.300 0.139 0.000 1.215 169 P CA -0.355 62.795 63.100 0.083 0.000 0.780 169 P CB 0.859 32.617 31.700 0.097 0.000 0.898 170 W N 5.283 126.569 121.300 -0.023 0.000 2.416 170 W HA 0.407 5.067 4.660 0.000 0.000 0.318 170 W C -1.529 174.956 176.519 -0.056 0.000 1.150 170 W CA -0.519 56.793 57.345 -0.055 0.000 1.392 170 W CB 0.081 29.474 29.460 -0.112 0.000 1.311 170 W HN 0.214 nan 8.180 nan 0.000 0.436 171 I N 7.158 127.508 120.570 -0.367 0.000 2.495 171 I HA 0.099 4.269 4.170 0.000 0.000 0.277 171 I C 0.005 175.723 176.117 -0.664 0.000 1.045 171 I CA -0.175 60.904 61.300 -0.368 0.000 1.135 171 I CB 1.202 39.147 38.000 -0.092 0.000 1.241 171 I HN 0.286 nan 8.210 nan 0.000 0.469 172 S N 4.595 119.750 115.700 -0.910 0.000 2.627 172 S HA 0.322 4.792 4.470 0.000 0.000 0.283 172 S C 0.374 174.685 174.600 -0.481 0.000 1.127 172 S CA -0.619 57.086 58.200 -0.826 0.000 0.863 172 S CB 2.163 64.549 63.200 -1.355 0.000 1.121 172 S HN 0.572 nan 8.310 nan 0.000 0.479 173 Q N 1.255 120.831 119.800 -0.373 0.000 2.425 173 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 173 Q C 1.063 176.956 176.000 -0.179 0.000 0.933 173 Q CA 1.476 57.135 55.803 -0.240 0.000 0.939 173 Q CB -0.655 27.959 28.738 -0.206 0.000 1.044 173 Q HN 0.880 nan 8.270 nan 0.000 0.513 174 T N -3.112 111.323 114.554 -0.199 0.000 3.053 174 T HA 0.127 4.477 4.350 0.000 0.000 0.236 174 T C 1.037 175.795 174.700 0.096 0.000 0.996 174 T CA 1.057 63.129 62.100 -0.047 0.000 1.185 174 T CB 0.139 68.971 68.868 -0.060 0.000 0.892 174 T HN 0.444 nan 8.240 nan 0.000 0.432 175 H N -1.194 117.936 119.070 0.100 0.000 3.777 175 H HA -0.045 4.511 4.556 0.000 0.000 0.114 175 H C -1.091 173.983 175.328 -0.423 0.000 0.627 175 H CA 0.532 56.521 56.048 -0.099 0.000 0.788 175 H CB -0.395 29.261 29.762 -0.176 0.000 0.374 175 H HN 0.438 nan 8.280 nan 0.000 0.643 176 Y N 1.054 121.407 120.300 0.089 0.000 2.477 176 Y HA 0.588 5.138 4.550 0.000 0.000 0.347 176 Y C 0.333 176.080 175.900 -0.255 0.000 0.981 176 Y CA -0.661 57.338 58.100 -0.168 0.000 1.033 176 Y CB 2.001 40.299 38.460 -0.269 0.000 1.245 176 Y HN -0.121 nan 8.280 nan 0.000 0.455 177 R N 1.041 121.398 120.500 -0.239 0.000 2.720 177 R HA 0.481 4.821 4.340 0.000 0.000 0.272 177 R C -1.479 174.744 176.300 -0.128 0.000 0.991 177 R CA -0.993 54.929 56.100 -0.297 0.000 1.010 177 R CB 1.311 31.373 30.300 -0.397 0.000 1.141 177 R HN 0.576 nan 8.270 nan 0.000 0.494 178 Y N -0.057 120.361 120.300 0.197 0.000 2.304 178 Y HA 0.024 4.574 4.550 0.000 0.000 0.327 178 Y C 1.437 177.649 175.900 0.521 0.000 1.209 178 Y CA -0.200 58.102 58.100 0.337 0.000 1.299 178 Y CB 1.118 39.731 38.460 0.254 0.000 1.249 178 Y HN 0.377 nan 8.280 nan 0.000 0.519 179 V N 1.198 121.517 119.914 0.675 0.000 2.871 179 V HA -0.105 4.015 4.120 0.000 0.000 0.256 179 V C 1.139 177.424 176.094 0.318 0.000 1.082 179 V CA 1.373 63.969 62.300 0.492 0.000 1.105 179 V CB -0.661 31.362 31.823 0.333 0.000 0.713 179 V HN 0.712 nan 8.190 nan 0.000 0.473 180 V N 0.031 120.132 119.914 0.312 0.000 3.241 180 V HA 0.089 4.209 4.120 0.000 0.000 0.269 180 V C 1.335 177.519 176.094 0.150 0.000 1.151 180 V CA 0.904 63.309 62.300 0.175 0.000 1.158 180 V CB -1.381 30.500 31.823 0.098 0.000 0.764 180 V HN 0.730 nan 8.190 nan 0.000 0.508 181 M N 1.455 121.186 119.600 0.219 0.000 4.017 181 M HA -0.126 4.354 4.480 0.000 0.000 0.157 181 M C -1.168 175.213 176.300 0.136 0.000 1.527 181 M CA 0.451 55.858 55.300 0.177 0.000 1.088 181 M CB -1.160 31.517 32.600 0.129 0.000 1.344 181 M HN 0.640 nan 8.290 nan 0.000 0.227 182 D N 2.738 123.245 120.400 0.178 0.000 2.819 182 D HA 0.335 4.975 4.640 0.000 0.000 0.232 182 D C 0.473 176.878 176.300 0.175 0.000 1.160 182 D CA -0.242 53.853 54.000 0.158 0.000 0.858 182 D CB 1.234 42.163 40.800 0.216 0.000 1.610 182 D HN 0.554 nan 8.370 nan 0.000 0.481 183 E N 1.893 122.185 120.200 0.153 0.000 2.274 183 E HA -0.146 4.204 4.350 0.000 0.000 0.194 183 E C 1.334 178.029 176.600 0.158 0.000 0.996 183 E CA 0.476 56.957 56.400 0.135 0.000 0.840 183 E CB -0.029 29.739 29.700 0.114 0.000 0.772 183 E HN 0.603 nan 8.360 nan 0.000 0.491 184 Y N 0.261 120.608 120.300 0.078 0.000 2.293 184 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 184 Y C 1.732 177.671 175.900 0.065 0.000 1.137 184 Y CA 1.341 59.485 58.100 0.073 0.000 1.202 184 Y CB 0.378 38.902 38.460 0.107 0.000 0.990 184 Y HN -0.156 nan 8.280 nan 0.000 0.537 185 T N 1.432 116.025 114.554 0.064 0.000 3.214 185 T HA 0.394 4.744 4.350 0.000 0.000 0.264 185 T C 0.150 174.851 174.700 0.003 0.000 1.012 185 T CA 0.201 62.294 62.100 -0.012 0.000 0.901 185 T CB -0.701 68.312 68.868 0.243 0.000 1.070 185 T HN 0.395 nan 8.240 nan 0.000 0.561 186 A N 0.192 123.004 122.820 -0.014 0.000 2.565 186 A HA 0.473 4.793 4.320 0.000 0.000 0.237 186 A C 1.453 178.995 177.584 -0.070 0.000 1.053 186 A CA 0.297 52.325 52.037 -0.015 0.000 0.755 186 A CB 0.080 19.059 19.000 -0.034 0.000 0.980 186 A HN 0.483 nan 8.150 nan 0.000 0.506 187 G N 1.036 109.823 108.800 -0.021 0.000 3.277 187 G HA2 0.561 4.521 3.960 0.000 0.000 0.243 187 G HA3 0.561 4.521 3.960 0.000 0.000 0.243 187 G C 0.842 175.734 174.900 -0.013 0.000 1.107 187 G CA 0.743 45.847 45.100 0.007 0.000 0.771 187 G HN 2.224 nan 8.290 nan 0.000 0.544 188 G N -0.525 108.095 108.800 -0.300 0.000 2.582 188 G HA2 -0.020 3.940 3.960 0.000 0.000 0.222 188 G HA3 -0.020 3.940 3.960 0.000 0.000 0.222 188 G C -1.020 173.454 174.900 -0.711 0.000 1.311 188 G CA -0.778 43.989 45.100 -0.556 0.000 0.915 188 G HN 0.484 nan 8.290 nan 0.000 0.528 189 Y N -1.047 119.271 120.300 0.028 0.000 2.442 189 Y HA 0.720 5.270 4.550 0.000 0.000 0.344 189 Y C 0.570 176.521 175.900 0.086 0.000 0.976 189 Y CA -0.984 57.152 58.100 0.060 0.000 1.040 189 Y CB 1.790 40.266 38.460 0.027 0.000 1.228 189 Y HN 0.586 nan 8.280 nan 0.000 0.451 190 I N 3.355 123.988 120.570 0.104 0.000 2.354 190 I HA 0.631 4.801 4.170 0.000 0.000 0.292 190 I C -0.266 175.803 176.117 -0.080 0.000 0.989 190 I CA -0.369 60.923 61.300 -0.014 0.000 1.188 190 I CB 1.736 39.537 38.000 -0.333 0.000 1.342 190 I HN 0.765 nan 8.210 nan 0.000 0.457 191 T N 1.764 116.297 114.554 -0.035 0.000 2.864 191 T HA 0.606 4.956 4.350 0.000 0.000 0.299 191 T C -1.082 173.330 174.700 -0.480 0.000 1.166 191 T CA -0.821 61.119 62.100 -0.267 0.000 1.007 191 T CB 1.857 70.733 68.868 0.013 0.000 1.219 191 T HN 0.690 nan 8.240 nan 0.000 0.506 192 C N 1.621 120.278 119.300 -1.071 0.000 2.698 192 C HA 0.935 5.395 4.460 0.000 0.000 0.309 192 C C -2.064 172.371 174.990 -0.926 0.000 1.186 192 C CA -0.551 57.959 59.018 -0.847 0.000 1.474 192 C CB 0.052 27.009 27.740 -1.306 0.000 2.020 192 C HN 0.930 nan 8.230 nan 0.000 0.474 193 W N 2.380 123.572 121.300 -0.179 0.000 3.083 193 W HA 0.532 5.192 4.660 0.000 0.000 0.333 193 W C -1.233 175.275 176.519 -0.018 0.000 1.217 193 W CA -0.698 56.605 57.345 -0.069 0.000 1.170 193 W CB 0.378 29.815 29.460 -0.038 0.000 1.437 193 W HN 0.589 nan 8.180 nan 0.000 0.557 194 Y N 1.782 122.224 120.300 0.235 0.000 2.377 194 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 194 Y C 1.606 177.496 175.900 -0.017 0.000 1.108 194 Y CA 0.275 58.377 58.100 0.004 0.000 1.308 194 Y CB 1.003 39.438 38.460 -0.042 0.000 1.216 194 Y HN 0.471 nan 8.280 nan 0.000 0.518 195 Q N 1.700 121.488 119.800 -0.021 0.000 2.204 195 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 195 Q C 1.048 177.028 176.000 -0.033 0.000 0.946 195 Q CA 1.779 57.578 55.803 -0.007 0.000 0.859 195 Q CB 0.306 29.031 28.738 -0.020 0.000 0.946 195 Q HN 0.898 nan 8.270 nan 0.000 0.474 196 T N -2.812 111.687 114.554 -0.092 0.000 2.614 196 T HA 0.349 4.699 4.350 0.000 0.000 0.163 196 T C -0.072 174.583 174.700 -0.076 0.000 0.806 196 T CA -0.232 61.819 62.100 -0.082 0.000 1.020 196 T CB 0.096 68.899 68.868 -0.108 0.000 2.539 196 T HN 0.256 nan 8.240 nan 0.000 0.380 197 N N -0.915 117.714 118.700 -0.118 0.000 3.043 197 N HA 0.250 4.990 4.740 0.000 0.000 0.243 197 N C -1.710 173.745 175.510 -0.092 0.000 1.347 197 N CA -0.653 52.342 53.050 -0.092 0.000 0.896 197 N CB 1.899 40.320 38.487 -0.109 0.000 1.501 197 N HN 0.335 nan 8.380 nan 0.000 0.504 198 I N 2.996 123.561 120.570 -0.008 0.000 2.311 198 I HA 0.146 4.316 4.170 0.000 0.000 0.297 198 I C 0.046 176.172 176.117 0.015 0.000 1.131 198 I CA -0.050 61.275 61.300 0.041 0.000 1.289 198 I CB 0.063 38.177 38.000 0.190 0.000 1.446 198 I HN 0.222 nan 8.210 nan 0.000 0.524 199 V N 7.715 127.620 119.914 -0.014 0.000 2.481 199 V HA 0.489 4.609 4.120 0.000 0.000 0.286 199 V C 0.196 176.298 176.094 0.014 0.000 1.042 199 V CA -0.498 61.797 62.300 -0.009 0.000 0.928 199 V CB 2.550 34.356 31.823 -0.028 0.000 0.986 199 V HN 0.453 nan 8.190 nan 0.000 0.462 200 V N 5.902 125.829 119.914 0.021 0.000 3.087 200 V HA 0.644 4.765 4.120 0.000 0.000 0.306 200 V C -2.183 173.926 176.094 0.024 0.000 1.187 200 V CA -1.238 61.083 62.300 0.035 0.000 0.999 200 V CB 3.038 34.895 31.823 0.057 0.000 1.049 200 V HN 0.932 nan 8.190 nan 0.000 0.431 201 P HA 0.519 nan 4.420 nan 0.000 0.279 201 P C -0.726 176.585 177.300 0.018 0.000 1.276 201 P CA -0.378 62.733 63.100 0.018 0.000 0.801 201 P CB 1.185 32.896 31.700 0.019 0.000 1.127 202 A N 0.527 123.355 122.820 0.014 0.000 2.445 202 A HA 0.238 4.558 4.320 0.000 0.000 0.242 202 A C 0.445 178.038 177.584 0.015 0.000 1.075 202 A CA 0.376 52.421 52.037 0.013 0.000 0.777 202 A CB -0.770 18.235 19.000 0.009 0.000 1.013 202 A HN 0.696 nan 8.150 nan 0.000 0.493 203 D N -1.807 118.603 120.400 0.016 0.000 3.103 203 D HA -0.133 4.508 4.640 0.000 0.000 0.211 203 D C -0.040 176.272 176.300 0.021 0.000 1.100 203 D CA 1.673 55.682 54.000 0.016 0.000 0.961 203 D CB -1.682 39.126 40.800 0.014 0.000 1.093 203 D HN 1.259 nan 8.370 nan 0.000 0.427 204 A N 0.151 122.987 122.820 0.025 0.000 2.393 204 A HA 0.620 4.940 4.320 0.000 0.000 0.306 204 A C 0.028 177.633 177.584 0.035 0.000 1.050 204 A CA -0.549 51.508 52.037 0.033 0.000 0.724 204 A CB 1.731 20.756 19.000 0.042 0.000 1.248 204 A HN -0.076 nan 8.150 nan 0.000 0.424 205 Q N 0.499 120.320 119.800 0.034 0.000 2.349 205 Q HA 0.188 4.528 4.340 0.000 0.000 0.287 205 Q C 1.202 177.231 176.000 0.047 0.000 1.044 205 Q CA 1.209 57.031 55.803 0.033 0.000 0.918 205 Q CB 0.996 29.748 28.738 0.024 0.000 1.242 205 Q HN 0.866 nan 8.270 nan 0.000 0.405 206 S N 1.971 117.698 115.700 0.045 0.000 2.517 206 S HA 0.085 4.555 4.470 0.000 0.000 0.214 206 S C -0.545 174.099 174.600 0.073 0.000 0.991 206 S CA -0.061 58.175 58.200 0.060 0.000 0.906 206 S CB 0.347 63.572 63.200 0.042 0.000 0.789 206 S HN 0.690 nan 8.310 nan 0.000 0.513 207 D N 0.965 121.396 120.400 0.051 0.000 2.274 207 D HA 0.489 5.129 4.640 0.000 0.000 0.239 207 D C -0.924 175.388 176.300 0.020 0.000 1.104 207 D CA -0.122 53.906 54.000 0.047 0.000 0.840 207 D CB 1.233 42.052 40.800 0.030 0.000 1.100 207 D HN 0.235 nan 8.370 nan 0.000 0.477 208 C N 2.265 121.574 119.300 0.014 0.000 2.971 208 C HA 0.645 5.105 4.460 0.000 0.000 0.310 208 C C -0.349 174.580 174.990 -0.102 0.000 1.285 208 C CA -0.998 57.960 59.018 -0.099 0.000 1.593 208 C CB 1.687 29.292 27.740 -0.226 0.000 2.076 208 C HN 0.464 nan 8.230 nan 0.000 0.472 209 K N 0.777 121.066 120.400 -0.185 0.000 2.208 209 K HA 0.842 5.162 4.320 0.000 0.000 0.247 209 K C -1.176 175.324 176.600 -0.168 0.000 0.953 209 K CA -0.391 55.821 56.287 -0.124 0.000 0.837 209 K CB 0.975 33.422 32.500 -0.088 0.000 1.131 209 K HN 0.579 nan 8.250 nan 0.000 0.431 210 I N 2.697 123.237 120.570 -0.050 0.000 2.569 210 I HA 0.341 4.511 4.170 0.000 0.000 0.290 210 I C -0.937 175.193 176.117 0.021 0.000 1.088 210 I CA -0.821 60.512 61.300 0.055 0.000 1.047 210 I CB 1.539 39.640 38.000 0.169 0.000 1.237 210 I HN 0.214 nan 8.210 nan 0.000 0.421 211 L N 5.286 126.494 121.223 -0.025 0.000 2.334 211 L HA 0.609 4.949 4.340 0.000 0.000 0.275 211 L C -0.553 176.102 176.870 -0.358 0.000 1.036 211 L CA -0.640 54.050 54.840 -0.249 0.000 0.807 211 L CB 1.921 43.745 42.059 -0.392 0.000 1.231 211 L HN 0.624 nan 8.230 nan 0.000 0.438 212 C N 2.631 121.600 119.300 -0.551 0.000 2.482 212 C HA 0.708 5.168 4.460 0.000 0.000 0.317 212 C C -0.643 173.932 174.990 -0.691 0.000 1.197 212 C CA -0.740 57.910 59.018 -0.613 0.000 1.432 212 C CB 0.204 27.718 27.740 -0.376 0.000 2.062 212 C HN 0.599 nan 8.230 nan 0.000 0.471 213 F N 4.200 123.919 119.950 -0.386 0.000 2.523 213 F HA 0.803 5.330 4.527 0.000 0.000 0.329 213 F C 0.282 175.925 175.800 -0.261 0.000 1.061 213 F CA -0.727 57.106 58.000 -0.279 0.000 0.967 213 F CB 1.896 40.754 39.000 -0.237 0.000 1.218 213 F HN 0.570 nan 8.300 nan 0.000 0.480 214 V N -0.386 119.534 119.914 0.011 0.000 2.876 214 V HA 0.924 5.044 4.120 0.000 0.000 0.312 214 V C -0.801 175.241 176.094 -0.086 0.000 1.085 214 V CA -0.974 61.291 62.300 -0.057 0.000 0.945 214 V CB 1.307 33.087 31.823 -0.072 0.000 1.017 214 V HN 0.918 nan 8.190 nan 0.000 0.428 215 S N 0.928 116.554 115.700 -0.124 0.000 2.595 215 S HA 0.872 5.342 4.470 0.000 0.000 0.270 215 S C -0.507 173.958 174.600 -0.226 0.000 1.145 215 S CA -0.330 57.767 58.200 -0.172 0.000 0.825 215 S CB 1.266 64.381 63.200 -0.142 0.000 1.107 215 S HN 2.078 nan 8.310 nan 0.000 0.461 216 A N 0.325 122.947 122.820 -0.330 0.000 2.322 216 A HA 0.681 5.001 4.320 0.000 0.000 0.269 216 A C 0.490 177.991 177.584 -0.138 0.000 1.094 216 A CA -0.486 51.302 52.037 -0.414 0.000 0.807 216 A CB -0.211 18.355 19.000 -0.723 0.000 1.047 216 A HN 1.018 nan 8.150 nan 0.000 0.487 217 C N 0.177 119.473 119.300 -0.008 0.000 2.517 217 C HA 0.253 4.713 4.460 0.000 0.000 0.357 217 C C 2.062 177.088 174.990 0.059 0.000 1.485 217 C CA 0.198 59.236 59.018 0.033 0.000 2.148 217 C CB 0.394 28.176 27.740 0.071 0.000 2.019 217 C HN 1.040 nan 8.230 nan 0.000 0.576 218 N N 0.947 119.672 118.700 0.040 0.000 2.515 218 N HA -0.080 4.660 4.740 0.000 0.000 0.185 218 N C 0.297 175.830 175.510 0.039 0.000 1.109 218 N CA 0.942 54.012 53.050 0.034 0.000 0.903 218 N CB -0.561 37.933 38.487 0.011 0.000 0.969 218 N HN 0.738 nan 8.380 nan 0.000 0.450 219 D N -1.531 118.897 120.400 0.047 0.000 2.349 219 D HA 0.044 4.684 4.640 0.000 0.000 0.214 219 D C -0.410 175.865 176.300 -0.042 0.000 1.063 219 D CA -0.626 53.362 54.000 -0.020 0.000 0.847 219 D CB -0.685 40.077 40.800 -0.065 0.000 0.933 219 D HN 0.176 nan 8.370 nan 0.000 0.513 220 F N 2.258 122.160 119.950 -0.080 0.000 2.443 220 F HA 0.369 4.896 4.527 0.000 0.000 0.353 220 F C 0.497 176.268 175.800 -0.049 0.000 1.101 220 F CA 0.050 58.016 58.000 -0.057 0.000 1.226 220 F CB 0.891 39.894 39.000 0.006 0.000 1.140 220 F HN -0.027 nan 8.300 nan 0.000 0.557 221 S N 4.515 120.088 115.700 -0.211 0.000 2.537 221 S HA 0.752 5.222 4.470 0.000 0.000 0.271 221 S C -1.174 173.383 174.600 -0.072 0.000 1.148 221 S CA -0.750 57.422 58.200 -0.047 0.000 0.868 221 S CB 1.088 64.269 63.200 -0.031 0.000 1.115 221 S HN 0.841 nan 8.310 nan 0.000 0.461 222 V N -0.308 119.546 119.914 -0.099 0.000 2.919 222 V HA 0.902 5.022 4.120 0.000 0.000 0.316 222 V C -0.318 175.632 176.094 -0.239 0.000 1.077 222 V CA -0.983 61.215 62.300 -0.171 0.000 0.977 222 V CB 1.629 33.188 31.823 -0.440 0.000 1.039 222 V HN 1.163 nan 8.190 nan 0.000 0.441 223 R N 1.557 121.998 120.500 -0.099 0.000 2.774 223 R HA 0.741 5.081 4.340 0.000 0.000 0.272 223 R C -1.050 175.294 176.300 0.074 0.000 1.000 223 R CA -0.998 55.062 56.100 -0.065 0.000 0.906 223 R CB 1.743 31.864 30.300 -0.299 0.000 1.227 223 R HN 1.054 nan 8.270 nan 0.000 0.468 224 M N 2.677 122.288 119.600 0.018 0.000 4.027 224 M HA -0.181 4.299 4.480 0.000 0.000 0.157 224 M C -1.634 174.654 176.300 -0.019 0.000 1.529 224 M CA 0.141 55.397 55.300 -0.073 0.000 1.091 224 M CB -0.066 32.322 32.600 -0.353 0.000 1.345 224 M HN 0.330 nan 8.290 nan 0.000 0.214 225 L N 6.105 127.262 121.223 -0.111 0.000 2.426 225 L HA 0.594 4.934 4.340 0.000 0.000 0.271 225 L C 0.479 177.231 176.870 -0.197 0.000 1.169 225 L CA 0.775 55.415 54.840 -0.333 0.000 0.836 225 L CB 1.006 42.928 42.059 -0.228 0.000 1.112 225 L HN 0.722 nan 8.230 nan 0.000 0.465 226 K N 1.156 121.436 120.400 -0.200 0.000 2.579 226 K HA 0.394 4.714 4.320 0.000 0.000 0.284 226 K C -1.431 175.117 176.600 -0.087 0.000 0.990 226 K CA -0.907 55.311 56.287 -0.115 0.000 0.880 226 K CB 1.462 33.903 32.500 -0.100 0.000 1.488 226 K HN 0.309 nan 8.250 nan 0.000 0.425 227 D N 1.915 122.268 120.400 -0.078 0.000 2.339 227 D HA 0.137 4.777 4.640 0.000 0.000 0.245 227 D C -0.283 175.861 176.300 -0.261 0.000 1.115 227 D CA 0.330 54.279 54.000 -0.085 0.000 0.917 227 D CB 1.525 42.295 40.800 -0.049 0.000 1.192 227 D HN 0.553 nan 8.370 nan 0.000 0.428 228 T N -0.119 114.155 114.554 -0.466 0.000 2.910 228 T HA 0.250 4.600 4.350 0.000 0.000 0.293 228 T C -1.494 172.997 174.700 -0.349 0.000 1.015 228 T CA -1.253 60.496 62.100 -0.584 0.000 1.094 228 T CB 1.454 69.905 68.868 -0.696 0.000 0.968 228 T HN 0.236 nan 8.240 nan 0.000 0.521 229 P HA 0.128 nan 4.420 nan 0.000 0.245 229 P C 0.617 177.904 177.300 -0.022 0.000 1.206 229 P CA 0.201 63.177 63.100 -0.207 0.000 0.781 229 P CB 0.027 31.587 31.700 -0.233 0.000 0.994 230 F N 0.020 119.915 119.950 -0.092 0.000 2.802 230 F HA 0.180 4.707 4.527 0.000 0.000 0.300 230 F C 1.189 176.972 175.800 -0.029 0.000 1.168 230 F CA -0.205 57.759 58.000 -0.060 0.000 1.433 230 F CB -0.525 38.431 39.000 -0.073 0.000 1.115 230 F HN -0.108 nan 8.300 nan 0.000 0.582 231 I N 0.139 120.799 120.570 0.150 0.000 2.497 231 I HA 0.299 4.469 4.170 0.000 0.000 0.284 231 I C -0.640 175.536 176.117 0.099 0.000 1.060 231 I CA -0.440 60.935 61.300 0.125 0.000 1.071 231 I CB 0.845 38.925 38.000 0.133 0.000 1.216 231 I HN -0.202 nan 8.210 nan 0.000 0.442 232 K N 4.878 125.338 120.400 0.100 0.000 2.288 232 K HA 0.818 5.138 4.320 0.000 0.000 0.234 232 K C -1.121 175.539 176.600 0.100 0.000 1.037 232 K CA -0.776 55.554 56.287 0.070 0.000 0.914 232 K CB 1.050 33.579 32.500 0.049 0.000 1.197 232 K HN 0.535 nan 8.250 nan 0.000 0.471 233 Q N 0.063 119.877 119.800 0.024 0.000 2.574 233 Q HA 0.124 4.464 4.340 0.000 0.000 0.265 233 Q C -1.159 174.759 176.000 -0.136 0.000 0.975 233 Q CA -0.302 55.470 55.803 -0.051 0.000 0.923 233 Q CB 1.456 30.103 28.738 -0.151 0.000 1.518 233 Q HN 0.618 nan 8.270 nan 0.000 0.401 234 D N 1.442 121.747 120.400 -0.158 0.000 2.324 234 D HA 0.089 4.729 4.640 0.000 0.000 0.212 234 D C -0.139 176.016 176.300 -0.240 0.000 0.984 234 D CA 1.020 54.929 54.000 -0.153 0.000 0.885 234 D CB 0.580 41.329 40.800 -0.084 0.000 0.996 234 D HN 0.658 nan 8.370 nan 0.000 0.505 235 N N -0.785 117.709 118.700 -0.343 0.000 3.127 235 N HA 0.002 4.742 4.740 0.000 0.000 0.239 235 N C -0.979 174.216 175.510 -0.525 0.000 1.407 235 N CA -0.549 52.233 53.050 -0.446 0.000 0.891 235 N CB 0.435 38.761 38.487 -0.269 0.000 1.447 235 N HN -0.317 nan 8.380 nan 0.000 0.507 236 F N 0.841 120.620 119.950 -0.284 0.000 2.604 236 F HA 0.081 4.608 4.527 0.000 0.000 0.390 236 F C 0.767 176.421 175.800 -0.242 0.000 1.053 236 F CA 0.279 58.101 58.000 -0.296 0.000 1.256 236 F CB -0.364 38.568 39.000 -0.113 0.000 0.996 236 F HN 0.269 nan 8.300 nan 0.000 0.564 237 F N 1.795 121.872 119.950 0.212 0.000 2.450 237 F HA 0.384 4.911 4.527 0.000 0.000 0.339 237 F C 0.511 176.374 175.800 0.106 0.000 1.146 237 F CA -0.276 57.794 58.000 0.117 0.000 1.267 237 F CB 0.361 39.415 39.000 0.090 0.000 1.178 237 F HN 0.423 nan 8.300 nan 0.000 0.585 238 Q N 0.000 119.959 119.800 0.265 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.895 55.803 0.154 0.000 1.022 238 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481