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 2fyn_1_L DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.868 174.900 -0.054 0.000 0.946 9 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 10 T N -1.890 112.624 114.554 -0.065 0.000 2.843 10 T HA 0.592 4.942 4.350 0.000 0.000 0.302 10 T C 0.416 175.088 174.700 -0.047 0.000 1.232 10 T CA -0.488 61.574 62.100 -0.063 0.000 1.009 10 T CB 2.294 71.108 68.868 -0.091 0.000 1.254 10 T HN 0.927 nan 8.240 nan 0.000 0.504 11 R N 0.446 120.935 120.500 -0.018 0.000 2.362 11 R HA 0.256 4.596 4.340 0.000 0.000 0.227 11 R C 1.263 177.631 176.300 0.113 0.000 0.905 11 R CA -0.069 56.058 56.100 0.044 0.000 1.067 11 R CB -0.529 29.779 30.300 0.014 0.000 1.078 11 R HN 0.583 nan 8.270 nan 0.000 0.516 12 R N 1.151 121.645 120.500 -0.010 0.000 2.173 12 R HA 0.009 4.349 4.340 0.000 0.000 0.208 12 R C 1.220 177.351 176.300 -0.281 0.000 1.035 12 R CA 1.530 57.571 56.100 -0.098 0.000 1.004 12 R CB -0.488 29.704 30.300 -0.178 0.000 0.917 12 R HN 0.208 nan 8.270 nan 0.000 0.462 13 D N -0.949 119.298 120.400 -0.254 0.000 2.312 13 D HA -0.125 4.515 4.640 0.000 0.000 0.211 13 D C 1.368 177.485 176.300 -0.304 0.000 0.964 13 D CA 0.655 54.445 54.000 -0.351 0.000 0.877 13 D CB -0.032 40.583 40.800 -0.308 0.000 0.924 13 D HN 0.295 nan 8.370 nan 0.000 0.515 14 F N 0.211 120.035 119.950 -0.210 0.000 2.149 14 F HA 0.013 4.540 4.527 0.000 0.000 0.294 14 F C 1.787 177.621 175.800 0.055 0.000 1.095 14 F CA 0.601 58.537 58.000 -0.106 0.000 1.276 14 F CB -0.595 38.372 39.000 -0.054 0.000 1.023 14 F HN -0.005 nan 8.300 nan 0.000 0.480 15 L N 0.083 121.203 121.223 -0.171 0.000 2.012 15 L HA -0.243 4.097 4.340 0.000 0.000 0.210 15 L C 1.826 178.724 176.870 0.046 0.000 1.073 15 L CA 1.826 56.578 54.840 -0.145 0.000 0.748 15 L CB -1.391 40.774 42.059 0.176 0.000 0.891 15 L HN 0.230 nan 8.230 nan 0.000 0.431 16 Y N -1.714 118.543 120.300 -0.071 0.000 2.688 16 Y HA -0.141 4.409 4.550 0.000 0.000 0.311 16 Y C 1.217 177.278 175.900 0.268 0.000 1.185 16 Y CA 0.351 58.488 58.100 0.062 0.000 1.336 16 Y CB -0.719 37.796 38.460 0.093 0.000 1.015 16 Y HN 0.287 nan 8.280 nan 0.000 0.522 17 Y N -2.591 117.659 120.300 -0.084 0.000 2.723 17 Y HA 0.352 4.902 4.550 0.000 0.000 0.272 17 Y C 2.191 177.960 175.900 -0.219 0.000 1.142 17 Y CA -0.135 57.891 58.100 -0.124 0.000 1.217 17 Y CB -0.769 37.632 38.460 -0.099 0.000 1.391 17 Y HN -0.078 nan 8.280 nan 0.000 0.479 18 A N -0.596 122.053 122.820 -0.285 0.000 2.019 18 A HA -0.121 4.199 4.320 0.000 0.000 0.219 18 A C 2.131 179.625 177.584 -0.150 0.000 1.164 18 A CA 2.345 54.186 52.037 -0.326 0.000 0.644 18 A CB -0.873 17.724 19.000 -0.671 0.000 0.805 18 A HN 0.381 nan 8.150 nan 0.000 0.449 19 T N -0.388 114.094 114.554 -0.120 0.000 2.739 19 T HA 0.164 4.514 4.350 0.000 0.000 0.249 19 T C 2.296 176.953 174.700 -0.072 0.000 1.050 19 T CA 1.289 63.339 62.100 -0.083 0.000 1.165 19 T CB -0.497 68.316 68.868 -0.092 0.000 0.872 19 T HN 0.549 nan 8.240 nan 0.000 0.411 20 A N 1.080 123.859 122.820 -0.068 0.000 2.093 20 A HA -0.011 4.309 4.320 0.000 0.000 0.222 20 A C 2.349 179.879 177.584 -0.091 0.000 1.162 20 A CA 2.132 54.118 52.037 -0.085 0.000 0.655 20 A CB -1.280 17.653 19.000 -0.111 0.000 0.805 20 A HN 0.548 nan 8.150 nan 0.000 0.461 21 G N -0.752 107.996 108.800 -0.085 0.000 2.424 21 G HA2 0.083 4.043 3.960 0.000 0.000 0.214 21 G HA3 0.083 4.043 3.960 0.000 0.000 0.214 21 G C 1.775 176.646 174.900 -0.047 0.000 1.202 21 G CA 1.146 46.204 45.100 -0.069 0.000 0.793 21 G HN 0.827 nan 8.290 nan 0.000 0.534 22 A N 0.835 123.631 122.820 -0.041 0.000 2.024 22 A HA 0.110 4.430 4.320 0.000 0.000 0.220 22 A C 2.596 180.163 177.584 -0.027 0.000 1.164 22 A CA 2.174 54.195 52.037 -0.027 0.000 0.643 22 A CB -0.977 18.009 19.000 -0.024 0.000 0.806 22 A HN 0.541 nan 8.150 nan 0.000 0.451 23 G N -0.450 108.327 108.800 -0.038 0.000 2.453 23 G HA2 0.006 3.966 3.960 0.000 0.000 0.215 23 G HA3 0.006 3.966 3.960 0.000 0.000 0.215 23 G C 1.774 176.656 174.900 -0.029 0.000 1.201 23 G CA 1.368 46.447 45.100 -0.035 0.000 0.784 23 G HN 0.872 nan 8.290 nan 0.000 0.545 24 A N -0.083 122.714 122.820 -0.037 0.000 2.084 24 A HA 0.053 4.373 4.320 0.000 0.000 0.221 24 A C 2.541 180.113 177.584 -0.019 0.000 1.161 24 A CA 1.922 53.940 52.037 -0.031 0.000 0.653 24 A CB -0.438 18.535 19.000 -0.044 0.000 0.802 24 A HN 0.304 nan 8.150 nan 0.000 0.457 25 V N -0.543 119.361 119.914 -0.018 0.000 2.379 25 V HA -0.170 3.950 4.120 0.000 0.000 0.245 25 V C 2.984 179.079 176.094 0.002 0.000 1.044 25 V CA 1.716 64.011 62.300 -0.009 0.000 1.036 25 V CB -1.306 30.512 31.823 -0.008 0.000 0.664 25 V HN 0.604 nan 8.190 nan 0.000 0.453 26 A N 0.211 123.031 122.820 0.000 0.000 1.845 26 A HA -0.230 4.090 4.320 0.000 0.000 0.215 26 A C 2.404 179.997 177.584 0.014 0.000 1.195 26 A CA 2.558 54.599 52.037 0.008 0.000 0.616 26 A CB -1.299 17.701 19.000 0.000 0.000 0.832 26 A HN 0.455 nan 8.150 nan 0.000 0.443 27 T N -0.084 114.474 114.554 0.006 0.000 2.721 27 T HA -0.158 4.192 4.350 0.000 0.000 0.268 27 T C 1.808 176.525 174.700 0.028 0.000 1.038 27 T CA 1.721 63.827 62.100 0.010 0.000 1.145 27 T CB -0.621 68.246 68.868 -0.000 0.000 0.858 27 T HN 0.636 nan 8.240 nan 0.000 0.459 28 G N 0.821 109.639 108.800 0.030 0.000 2.394 28 G HA2 0.057 4.017 3.960 0.000 0.000 0.214 28 G HA3 0.057 4.017 3.960 0.000 0.000 0.214 28 G C 1.818 176.776 174.900 0.097 0.000 1.176 28 G CA 0.673 45.804 45.100 0.053 0.000 0.786 28 G HN 0.580 nan 8.290 nan 0.000 0.533 29 A N 0.797 123.664 122.820 0.078 0.000 2.131 29 A HA 0.300 4.620 4.320 0.000 0.000 0.220 29 A C 2.606 180.258 177.584 0.113 0.000 1.158 29 A CA 2.138 54.240 52.037 0.109 0.000 0.665 29 A CB -0.415 18.625 19.000 0.068 0.000 0.795 29 A HN 0.662 nan 8.150 nan 0.000 0.460 30 A N -0.790 122.075 122.820 0.075 0.000 1.850 30 A HA 0.144 4.464 4.320 0.000 0.000 0.212 30 A C 2.125 179.737 177.584 0.046 0.000 1.208 30 A CA 1.275 53.339 52.037 0.045 0.000 0.609 30 A CB -0.873 18.141 19.000 0.024 0.000 0.860 30 A HN 0.333 nan 8.150 nan 0.000 0.448 31 V N -0.567 119.386 119.914 0.065 0.000 2.392 31 V HA -0.296 3.824 4.120 0.000 0.000 0.249 31 V C 2.206 178.364 176.094 0.107 0.000 1.059 31 V CA 1.886 64.226 62.300 0.067 0.000 1.051 31 V CB -1.023 30.846 31.823 0.077 0.000 0.658 31 V HN 0.795 nan 8.190 nan 0.000 0.455 32 W N 2.622 123.914 121.300 -0.015 0.000 2.311 32 W HA -0.180 4.480 4.660 0.000 0.000 0.326 32 W C -0.305 176.206 176.519 -0.014 0.000 1.239 32 W CA 2.239 59.575 57.345 -0.014 0.000 1.258 32 W CB -1.553 27.899 29.460 -0.013 0.000 1.165 32 W HN 0.304 nan 8.180 nan 0.000 0.466 33 P HA -0.203 nan 4.420 nan 0.000 0.221 33 P C 1.821 178.901 177.300 -0.367 0.000 1.145 33 P CA 1.605 64.409 63.100 -0.493 0.000 0.795 33 P CB -0.475 31.104 31.700 -0.201 0.000 0.775 34 L N -1.445 119.636 121.223 -0.237 0.000 2.376 34 L HA -0.032 4.308 4.340 0.000 0.000 0.219 34 L C 2.531 179.281 176.870 -0.200 0.000 1.133 34 L CA 0.876 55.616 54.840 -0.166 0.000 0.816 34 L CB -0.358 41.648 42.059 -0.088 0.000 0.933 34 L HN -0.079 nan 8.230 nan 0.000 0.449 35 I N -1.180 119.209 120.570 -0.301 0.000 2.685 35 I HA -0.120 4.050 4.170 0.000 0.000 0.251 35 I C 2.047 177.886 176.117 -0.464 0.000 1.102 35 I CA 0.463 61.589 61.300 -0.290 0.000 1.442 35 I CB -0.179 37.714 38.000 -0.178 0.000 1.194 35 I HN 0.159 nan 8.210 nan 0.000 0.448 36 N N 1.367 119.512 118.700 -0.924 0.000 2.272 36 N HA -0.267 4.473 4.740 0.000 0.000 0.185 36 N C 1.946 177.208 175.510 -0.413 0.000 1.014 36 N CA 1.205 53.740 53.050 -0.858 0.000 0.870 36 N CB -0.141 37.548 38.487 -1.331 0.000 0.975 36 N HN 0.327 nan 8.380 nan 0.000 0.433 37 Q N 0.055 119.651 119.800 -0.339 0.000 2.291 37 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 37 Q C 1.396 177.306 176.000 -0.150 0.000 0.976 37 Q CA 1.183 56.864 55.803 -0.204 0.000 0.875 37 Q CB -0.263 28.376 28.738 -0.165 0.000 0.927 37 Q HN 0.544 nan 8.270 nan 0.000 0.450 38 M N 0.661 120.168 119.600 -0.155 0.000 2.558 38 M HA 0.036 4.516 4.480 0.000 0.000 0.255 38 M C 0.279 176.526 176.300 -0.089 0.000 1.113 38 M CA -0.013 55.223 55.300 -0.107 0.000 1.097 38 M CB 0.143 32.686 32.600 -0.095 0.000 1.426 38 M HN 0.063 nan 8.290 nan 0.000 0.488 39 N N 1.068 119.708 118.700 -0.101 0.000 2.399 39 N HA 0.179 4.919 4.740 0.000 0.000 0.250 39 N C -2.359 173.117 175.510 -0.056 0.000 1.272 39 N CA -0.884 52.127 53.050 -0.064 0.000 0.928 39 N CB -0.157 38.302 38.487 -0.047 0.000 1.158 39 N HN -0.110 nan 8.380 nan 0.000 0.463 40 P HA -0.052 nan 4.420 nan 0.000 0.259 40 P C -0.220 177.057 177.300 -0.037 0.000 1.163 40 P CA 0.386 63.462 63.100 -0.041 0.000 0.760 40 P CB 0.269 31.946 31.700 -0.038 0.000 0.762 41 S N 2.438 118.115 115.700 -0.038 0.000 2.645 41 S HA 0.418 4.888 4.470 0.000 0.000 0.266 41 S C 1.568 176.153 174.600 -0.025 0.000 1.258 41 S CA -0.202 57.978 58.200 -0.034 0.000 0.990 41 S CB 0.747 63.927 63.200 -0.035 0.000 0.967 41 S HN 0.468 nan 8.310 nan 0.000 0.556 42 A N 1.220 124.028 122.820 -0.020 0.000 1.986 42 A HA -0.203 4.117 4.320 0.000 0.000 0.220 42 A C 1.911 179.487 177.584 -0.012 0.000 1.171 42 A CA 1.857 53.886 52.037 -0.013 0.000 0.640 42 A CB -1.157 17.837 19.000 -0.010 0.000 0.811 42 A HN 0.967 nan 8.150 nan 0.000 0.451 43 D N 0.472 120.862 120.400 -0.015 0.000 2.117 43 D HA -0.136 4.504 4.640 0.000 0.000 0.198 43 D C 1.869 178.158 176.300 -0.017 0.000 0.982 43 D CA 1.972 55.964 54.000 -0.014 0.000 0.828 43 D CB -1.116 39.675 40.800 -0.014 0.000 0.967 43 D HN 0.469 nan 8.370 nan 0.000 0.464 44 V N -0.636 119.262 119.914 -0.025 0.000 2.591 44 V HA -0.130 3.990 4.120 0.000 0.000 0.249 44 V C 2.363 178.435 176.094 -0.036 0.000 1.053 44 V CA 0.962 63.241 62.300 -0.035 0.000 1.068 44 V CB -1.108 30.689 31.823 -0.044 0.000 0.689 44 V HN 0.024 nan 8.190 nan 0.000 0.462 45 Q N 0.958 120.741 119.800 -0.027 0.000 2.436 45 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 45 Q C 2.117 178.109 176.000 -0.013 0.000 0.965 45 Q CA 1.186 56.975 55.803 -0.022 0.000 0.910 45 Q CB -0.218 28.511 28.738 -0.015 0.000 0.980 45 Q HN 0.744 nan 8.270 nan 0.000 0.491 46 A N 0.393 123.207 122.820 -0.010 0.000 2.251 46 A HA 0.135 4.455 4.320 0.000 0.000 0.209 46 A C 0.706 178.294 177.584 0.006 0.000 1.187 46 A CA -0.168 51.870 52.037 0.002 0.000 0.823 46 A CB -0.004 18.998 19.000 0.004 0.000 0.846 46 A HN 0.198 nan 8.150 nan 0.000 0.486 47 L N -0.222 120.996 121.223 -0.008 0.000 2.490 47 L HA 0.251 4.591 4.340 0.000 0.000 0.274 47 L C 1.258 178.138 176.870 0.018 0.000 1.201 47 L CA -0.062 54.774 54.840 -0.006 0.000 0.869 47 L CB 0.927 42.953 42.059 -0.056 0.000 1.123 47 L HN 0.339 nan 8.230 nan 0.000 0.484 48 A N 2.694 125.554 122.820 0.067 0.000 2.392 48 A HA 0.524 4.844 4.320 0.000 0.000 0.217 48 A C 0.464 178.173 177.584 0.208 0.000 2.391 48 A CA 0.702 52.804 52.037 0.109 0.000 1.329 48 A CB 0.456 19.517 19.000 0.100 0.000 1.199 48 A HN 0.638 nan 8.150 nan 0.000 0.527 49 S N -1.493 114.341 115.700 0.223 0.000 2.671 49 S HA 0.725 5.195 4.470 0.000 0.000 0.277 49 S C -0.959 173.712 174.600 0.119 0.000 1.165 49 S CA 0.006 58.325 58.200 0.198 0.000 0.822 49 S CB 1.114 64.311 63.200 -0.004 0.000 1.150 49 S HN 1.447 nan 8.310 nan 0.000 0.479 50 I N -1.805 118.651 120.570 -0.190 0.000 3.102 50 I HA 0.787 4.957 4.170 0.000 0.000 0.310 50 I C -2.046 173.790 176.117 -0.468 0.000 1.246 50 I CA -1.300 59.929 61.300 -0.118 0.000 0.979 50 I CB 1.924 39.906 38.000 -0.029 0.000 1.267 50 I HN 0.554 nan 8.210 nan 0.000 0.451 51 F N 2.800 122.667 119.950 -0.139 0.000 2.493 51 F HA 0.690 5.217 4.527 0.000 0.000 0.329 51 F C -0.205 175.497 175.800 -0.162 0.000 1.126 51 F CA -0.865 57.036 58.000 -0.164 0.000 0.937 51 F CB 2.109 41.037 39.000 -0.121 0.000 1.146 51 F HN 0.138 nan 8.300 nan 0.000 0.442 52 V N 1.731 121.575 119.914 -0.117 0.000 2.513 52 V HA 0.306 4.426 4.120 0.000 0.000 0.299 52 V C -0.808 175.209 176.094 -0.129 0.000 1.035 52 V CA -0.843 61.383 62.300 -0.124 0.000 0.889 52 V CB 1.954 33.662 31.823 -0.191 0.000 0.988 52 V HN 0.643 nan 8.190 nan 0.000 0.440 53 D N 2.680 123.034 120.400 -0.076 0.000 2.313 53 D HA 0.381 5.021 4.640 0.000 0.000 0.239 53 D C 0.400 176.660 176.300 -0.066 0.000 1.142 53 D CA -0.324 53.634 54.000 -0.069 0.000 0.847 53 D CB 1.611 42.395 40.800 -0.026 0.000 1.082 53 D HN 0.439 nan 8.370 nan 0.000 0.480 54 V N 1.457 121.309 119.914 -0.103 0.000 3.039 54 V HA 0.230 4.350 4.120 0.000 0.000 0.369 54 V C 1.187 177.326 176.094 0.075 0.000 1.344 54 V CA -0.198 62.083 62.300 -0.031 0.000 1.270 54 V CB -0.001 31.698 31.823 -0.207 0.000 1.284 54 V HN 0.392 nan 8.190 nan 0.000 0.518 55 S N 2.390 118.120 115.700 0.051 0.000 2.348 55 S HA -0.183 4.287 4.470 0.000 0.000 0.221 55 S C 2.137 176.797 174.600 0.101 0.000 1.033 55 S CA 2.049 60.294 58.200 0.074 0.000 1.010 55 S CB -0.371 62.855 63.200 0.043 0.000 0.891 55 S HN 0.978 nan 8.310 nan 0.000 0.442 56 S N 1.342 117.093 115.700 0.086 0.000 2.461 56 S HA 0.048 4.518 4.470 0.000 0.000 0.228 56 S C 0.748 175.411 174.600 0.105 0.000 1.005 56 S CA -0.034 58.214 58.200 0.081 0.000 0.942 56 S CB -0.792 62.442 63.200 0.056 0.000 0.776 56 S HN 0.212 nan 8.310 nan 0.000 0.514 57 V N 3.085 123.094 119.914 0.159 0.000 2.484 57 V HA 0.130 4.250 4.120 0.000 0.000 0.276 57 V C 0.539 176.714 176.094 0.136 0.000 0.976 57 V CA 0.139 62.550 62.300 0.186 0.000 1.141 57 V CB -1.172 30.868 31.823 0.362 0.000 0.975 57 V HN 0.351 nan 8.190 nan 0.000 0.466 58 E N 8.307 128.543 120.200 0.059 0.000 2.349 58 E HA 0.323 4.673 4.350 0.000 0.000 0.265 58 E C -2.246 174.329 176.600 -0.042 0.000 1.064 58 E CA -1.956 54.455 56.400 0.017 0.000 0.886 58 E CB 0.725 30.430 29.700 0.009 0.000 1.036 58 E HN 0.433 nan 8.360 nan 0.000 0.413 59 P HA 0.133 nan 4.420 nan 0.000 0.276 59 P C 0.214 177.460 177.300 -0.091 0.000 1.235 59 P CA 0.458 63.480 63.100 -0.129 0.000 0.772 59 P CB 0.974 32.599 31.700 -0.126 0.000 0.871 60 G N 1.447 110.187 108.800 -0.101 0.000 2.201 60 G HA2 -0.155 3.805 3.960 0.000 0.000 0.212 60 G HA3 -0.155 3.805 3.960 0.000 0.000 0.212 60 G C -0.230 174.629 174.900 -0.068 0.000 0.994 60 G CA -0.272 44.780 45.100 -0.081 0.000 0.644 60 G HN 0.524 nan 8.290 nan 0.000 0.508 61 V N 1.281 121.163 119.914 -0.052 0.000 2.532 61 V HA 0.675 4.795 4.120 0.000 0.000 0.295 61 V C 0.332 176.428 176.094 0.004 0.000 1.041 61 V CA -0.451 61.834 62.300 -0.024 0.000 0.926 61 V CB 1.788 33.611 31.823 -0.000 0.000 0.992 61 V HN 0.441 nan 8.190 nan 0.000 0.457 62 Q N 2.844 122.646 119.800 0.004 0.000 2.312 62 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 62 Q C -1.643 174.377 176.000 0.032 0.000 0.995 62 Q CA -0.763 55.059 55.803 0.032 0.000 0.853 62 Q CB 1.953 30.684 28.738 -0.012 0.000 1.300 62 Q HN 0.649 nan 8.270 nan 0.000 0.448 63 L N 3.230 124.499 121.223 0.078 0.000 2.298 63 L HA 0.470 4.810 4.340 0.000 0.000 0.284 63 L C -1.066 175.860 176.870 0.094 0.000 1.013 63 L CA 0.083 54.969 54.840 0.078 0.000 0.824 63 L CB 1.934 44.053 42.059 0.100 0.000 1.221 63 L HN 0.622 nan 8.230 nan 0.000 0.418 64 T N 4.060 118.664 114.554 0.084 0.000 2.767 64 T HA 0.650 5.001 4.350 0.000 0.000 0.284 64 T C -0.488 174.291 174.700 0.131 0.000 0.973 64 T CA -0.395 61.802 62.100 0.162 0.000 0.996 64 T CB 1.450 70.412 68.868 0.157 0.000 0.927 64 T HN 0.282 nan 8.240 nan 0.000 0.456 65 V N 3.048 123.045 119.914 0.138 0.000 2.823 65 V HA 0.507 4.627 4.120 0.000 0.000 0.312 65 V C -0.069 176.101 176.094 0.126 0.000 1.072 65 V CA -1.062 61.294 62.300 0.094 0.000 0.937 65 V CB 2.402 34.242 31.823 0.029 0.000 1.013 65 V HN 0.714 nan 8.190 nan 0.000 0.430 66 K N 2.709 123.187 120.400 0.129 0.000 2.143 66 K HA 0.579 4.899 4.320 0.000 0.000 0.272 66 K C -1.859 174.889 176.600 0.246 0.000 1.001 66 K CA -0.340 56.045 56.287 0.165 0.000 0.915 66 K CB 1.172 33.744 32.500 0.120 0.000 1.047 66 K HN 0.501 nan 8.250 nan 0.000 0.458 67 F N 5.462 125.465 119.950 0.088 0.000 2.651 67 F HA 0.228 4.755 4.527 0.000 0.000 0.329 67 F C -0.225 175.698 175.800 0.205 0.000 1.186 67 F CA -0.754 57.297 58.000 0.085 0.000 1.046 67 F CB 0.496 39.475 39.000 -0.035 0.000 1.296 67 F HN 0.623 nan 8.300 nan 0.000 0.497 68 L N 6.094 127.088 121.223 -0.380 0.000 4.001 68 L HA -0.289 4.051 4.340 0.000 0.000 0.413 68 L C 1.159 177.950 176.870 -0.131 0.000 1.185 68 L CA 1.052 55.691 54.840 -0.335 0.000 0.963 68 L CB -2.006 39.764 42.059 -0.480 0.000 1.976 68 L HN 1.411 nan 8.230 nan 0.000 0.939 69 G N -0.955 107.823 108.800 -0.038 0.000 2.205 69 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 69 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 69 G C 0.325 175.233 174.900 0.014 0.000 0.980 69 G CA 0.939 46.031 45.100 -0.014 0.000 0.632 69 G HN 0.475 nan 8.290 nan 0.000 0.533 70 K N 1.055 121.495 120.400 0.066 0.000 2.238 70 K HA 0.609 4.929 4.320 0.000 0.000 0.239 70 K C -2.609 174.131 176.600 0.233 0.000 0.987 70 K CA -2.007 54.335 56.287 0.093 0.000 0.857 70 K CB 2.561 35.039 32.500 -0.036 0.000 1.154 70 K HN 0.053 nan 8.250 nan 0.000 0.439 71 P HA 0.350 nan 4.420 nan 0.000 0.284 71 P C -0.861 176.520 177.300 0.135 0.000 1.258 71 P CA -0.320 62.887 63.100 0.178 0.000 0.824 71 P CB 1.094 32.904 31.700 0.183 0.000 1.038 72 I N 2.352 122.981 120.570 0.099 0.000 2.447 72 I HA 0.290 4.460 4.170 0.000 0.000 0.287 72 I C -0.365 175.836 176.117 0.140 0.000 1.023 72 I CA -0.909 60.345 61.300 -0.077 0.000 1.083 72 I CB 1.242 39.073 38.000 -0.282 0.000 1.245 72 I HN 0.109 nan 8.210 nan 0.000 0.434 73 F N 6.808 126.705 119.950 -0.088 0.000 2.384 73 F HA 0.473 5.000 4.527 0.000 0.000 0.338 73 F C 0.413 176.201 175.800 -0.019 0.000 1.103 73 F CA -1.093 56.885 58.000 -0.037 0.000 1.157 73 F CB 0.769 39.718 39.000 -0.085 0.000 1.167 73 F HN 0.152 nan 8.300 nan 0.000 0.529 74 I N 3.937 124.656 120.570 0.249 0.000 2.542 74 I HA 0.282 4.452 4.170 0.000 0.000 0.278 74 I C -0.279 175.991 176.117 0.255 0.000 1.069 74 I CA -0.425 61.010 61.300 0.225 0.000 1.100 74 I CB 1.538 39.640 38.000 0.170 0.000 1.204 74 I HN 0.493 nan 8.210 nan 0.000 0.470 75 R N 5.375 126.035 120.500 0.266 0.000 2.532 75 R HA 0.531 4.871 4.340 0.000 0.000 0.295 75 R C -0.495 175.823 176.300 0.029 0.000 0.968 75 R CA -0.774 55.433 56.100 0.178 0.000 0.916 75 R CB 1.875 32.334 30.300 0.265 0.000 1.124 75 R HN 0.524 nan 8.270 nan 0.000 0.463 76 R N 4.206 124.609 120.500 -0.161 0.000 2.247 76 R HA 0.245 4.585 4.340 0.000 0.000 0.329 76 R C -0.514 175.603 176.300 -0.304 0.000 1.014 76 R CA -0.511 55.257 56.100 -0.554 0.000 0.907 76 R CB 0.605 30.493 30.300 -0.687 0.000 1.146 76 R HN 0.591 nan 8.270 nan 0.000 0.499 77 R N 1.562 121.913 120.500 -0.249 0.000 2.594 77 R HA 0.077 4.417 4.340 0.000 0.000 0.272 77 R C 0.531 176.747 176.300 -0.139 0.000 1.074 77 R CA 0.131 56.150 56.100 -0.134 0.000 1.105 77 R CB 0.763 31.026 30.300 -0.061 0.000 1.008 77 R HN 0.621 nan 8.270 nan 0.000 0.472 78 T N -1.632 112.865 114.554 -0.095 0.000 2.770 78 T HA 0.093 4.443 4.350 0.000 0.000 0.281 78 T C 1.083 175.747 174.700 -0.060 0.000 0.981 78 T CA -0.756 61.296 62.100 -0.079 0.000 0.955 78 T CB 0.908 69.736 68.868 -0.067 0.000 1.060 78 T HN 0.543 nan 8.240 nan 0.000 0.531 79 E N 0.231 120.402 120.200 -0.048 0.000 2.072 79 E HA -0.048 4.302 4.350 0.000 0.000 0.191 79 E C 2.517 179.103 176.600 -0.024 0.000 0.985 79 E CA 0.955 57.335 56.400 -0.034 0.000 0.801 79 E CB -0.430 29.253 29.700 -0.028 0.000 0.750 79 E HN 0.749 nan 8.360 nan 0.000 0.452 80 A N 1.654 124.458 122.820 -0.027 0.000 1.892 80 A HA -0.289 4.031 4.320 0.000 0.000 0.218 80 A C 1.688 179.264 177.584 -0.013 0.000 1.188 80 A CA 2.201 54.226 52.037 -0.021 0.000 0.631 80 A CB -0.655 18.327 19.000 -0.029 0.000 0.822 80 A HN 0.133 nan 8.150 nan 0.000 0.447 81 D N -0.156 120.231 120.400 -0.022 0.000 2.092 81 D HA -0.139 4.501 4.640 0.000 0.000 0.193 81 D C 1.739 178.049 176.300 0.017 0.000 0.994 81 D CA 1.692 55.688 54.000 -0.008 0.000 0.828 81 D CB -0.273 40.512 40.800 -0.024 0.000 0.963 81 D HN 0.543 nan 8.370 nan 0.000 0.450 82 I N 0.225 120.798 120.570 0.005 0.000 2.493 82 I HA -0.163 4.007 4.170 0.000 0.000 0.254 82 I C 2.138 178.269 176.117 0.022 0.000 1.160 82 I CA 0.602 61.912 61.300 0.017 0.000 1.445 82 I CB -0.190 37.810 38.000 0.000 0.000 1.086 82 I HN -0.031 nan 8.210 nan 0.000 0.433 83 E N 1.732 121.940 120.200 0.014 0.000 2.012 83 E HA -0.213 4.137 4.350 0.000 0.000 0.197 83 E C 2.023 178.640 176.600 0.028 0.000 1.007 83 E CA 1.715 58.124 56.400 0.015 0.000 0.816 83 E CB -0.203 29.501 29.700 0.006 0.000 0.762 83 E HN 0.209 nan 8.360 nan 0.000 0.451 84 L N 0.219 121.463 121.223 0.035 0.000 2.127 84 L HA -0.038 4.302 4.340 0.000 0.000 0.211 84 L C 2.340 179.253 176.870 0.072 0.000 1.089 84 L CA 1.933 56.805 54.840 0.053 0.000 0.757 84 L CB -1.243 40.854 42.059 0.063 0.000 0.899 84 L HN 0.318 nan 8.230 nan 0.000 0.434 85 G N -0.515 108.329 108.800 0.074 0.000 2.440 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 85 G C 1.758 176.701 174.900 0.071 0.000 1.154 85 G CA 0.541 45.694 45.100 0.087 0.000 0.767 85 G HN 0.363 nan 8.290 nan 0.000 0.552 86 R N 0.693 121.225 120.500 0.054 0.000 2.276 86 R HA 0.038 4.378 4.340 0.000 0.000 0.203 86 R C 2.542 178.866 176.300 0.040 0.000 1.017 86 R CA 0.974 57.100 56.100 0.044 0.000 1.010 86 R CB -0.071 30.249 30.300 0.033 0.000 0.900 86 R HN 0.488 nan 8.270 nan 0.000 0.469 87 S N -0.105 115.621 115.700 0.044 0.000 2.603 87 S HA 0.062 4.532 4.470 0.000 0.000 0.220 87 S C 0.694 175.322 174.600 0.046 0.000 0.967 87 S CA -0.352 57.872 58.200 0.040 0.000 0.920 87 S CB 0.086 63.308 63.200 0.037 0.000 0.773 87 S HN -0.088 nan 8.310 nan 0.000 0.529 88 V N 2.775 122.722 119.914 0.054 0.000 2.483 88 V HA 0.382 4.502 4.120 0.000 0.000 0.295 88 V C -0.150 175.971 176.094 0.045 0.000 1.035 88 V CA -1.006 61.328 62.300 0.057 0.000 0.896 88 V CB 1.628 33.495 31.823 0.074 0.000 0.986 88 V HN 0.396 nan 8.190 nan 0.000 0.447 89 Q N 2.934 122.758 119.800 0.040 0.000 2.286 89 Q HA 0.222 4.562 4.340 0.000 0.000 0.257 89 Q C 0.951 176.969 176.000 0.031 0.000 0.941 89 Q CA -0.551 55.271 55.803 0.032 0.000 0.912 89 Q CB 1.671 30.425 28.738 0.027 0.000 1.192 89 Q HN 0.689 nan 8.270 nan 0.000 0.410 90 L N 3.246 124.485 121.223 0.027 0.000 2.270 90 L HA -0.177 4.163 4.340 0.000 0.000 0.217 90 L C 1.735 178.617 176.870 0.020 0.000 1.107 90 L CA 2.352 57.207 54.840 0.025 0.000 0.772 90 L CB -0.472 41.600 42.059 0.022 0.000 0.902 90 L HN 0.889 nan 8.230 nan 0.000 0.439 91 G N -1.925 106.887 108.800 0.020 0.000 2.511 91 G HA2 -0.153 3.808 3.960 0.000 0.000 0.217 91 G HA3 -0.153 3.808 3.960 0.000 0.000 0.217 91 G C 1.267 176.177 174.900 0.017 0.000 1.133 91 G CA 0.298 45.408 45.100 0.016 0.000 0.792 91 G HN 0.563 nan 8.290 nan 0.000 0.539 92 Q N -0.200 119.614 119.800 0.024 0.000 2.320 92 Q HA 0.316 4.656 4.340 0.000 0.000 0.201 92 Q C 0.152 176.162 176.000 0.017 0.000 0.910 92 Q CA -0.209 55.610 55.803 0.028 0.000 0.946 92 Q CB 0.385 29.151 28.738 0.046 0.000 1.062 92 Q HN 0.358 nan 8.270 nan 0.000 0.503 93 L N 0.138 121.366 121.223 0.008 0.000 2.357 93 L HA 0.161 4.501 4.340 0.000 0.000 0.273 93 L C 1.393 178.248 176.870 -0.026 0.000 1.080 93 L CA -0.498 54.336 54.840 -0.010 0.000 0.803 93 L CB 1.186 43.248 42.059 0.004 0.000 1.174 93 L HN -0.069 nan 8.230 nan 0.000 0.443 94 V N -0.545 119.336 119.914 -0.055 0.000 2.323 94 V HA -0.110 4.010 4.120 0.000 0.000 0.244 94 V C 0.469 176.541 176.094 -0.035 0.000 1.041 94 V CA 1.236 63.502 62.300 -0.057 0.000 1.025 94 V CB -0.439 31.326 31.823 -0.097 0.000 0.656 94 V HN 0.832 nan 8.190 nan 0.000 0.451 95 D N -1.241 119.141 120.400 -0.029 0.000 2.256 95 D HA 0.332 4.972 4.640 0.000 0.000 0.246 95 D C 0.547 176.850 176.300 0.005 0.000 1.042 95 D CA -0.075 53.920 54.000 -0.008 0.000 0.841 95 D CB 2.148 42.949 40.800 0.002 0.000 1.223 95 D HN -0.061 nan 8.370 nan 0.000 0.470 96 T N 1.901 116.460 114.554 0.009 0.000 3.014 96 T HA 0.121 4.471 4.350 0.000 0.000 0.250 96 T C 0.690 175.402 174.700 0.021 0.000 1.060 96 T CA -0.234 61.875 62.100 0.015 0.000 1.040 96 T CB -0.165 68.710 68.868 0.012 0.000 0.971 96 T HN 0.359 nan 8.240 nan 0.000 0.497 97 N N 1.038 119.751 118.700 0.021 0.000 2.518 97 N HA 0.205 4.945 4.740 0.000 0.000 0.266 97 N C 1.184 176.714 175.510 0.034 0.000 1.196 97 N CA 0.152 53.217 53.050 0.025 0.000 0.947 97 N CB 1.367 39.867 38.487 0.023 0.000 1.098 97 N HN 0.184 nan 8.380 nan 0.000 0.450 98 A N 3.494 126.335 122.820 0.035 0.000 2.015 98 A HA -0.085 4.235 4.320 0.000 0.000 0.219 98 A C 0.793 178.404 177.584 0.046 0.000 1.163 98 A CA 0.753 52.815 52.037 0.042 0.000 0.646 98 A CB -0.036 18.987 19.000 0.039 0.000 0.806 98 A HN 0.826 nan 8.150 nan 0.000 0.448 99 R N -0.909 119.617 120.500 0.043 0.000 3.641 99 R HA -0.156 4.184 4.340 0.000 0.000 0.286 99 R C -0.542 175.792 176.300 0.056 0.000 1.153 99 R CA 0.918 57.047 56.100 0.049 0.000 0.775 99 R CB -2.724 27.608 30.300 0.054 0.000 1.215 99 R HN 0.651 nan 8.270 nan 0.000 0.474 100 N N 0.141 118.870 118.700 0.048 0.000 2.424 100 N HA 0.401 5.141 4.740 0.000 0.000 0.271 100 N C 0.660 176.196 175.510 0.043 0.000 0.985 100 N CA 0.495 53.572 53.050 0.046 0.000 0.921 100 N CB 1.532 40.043 38.487 0.040 0.000 1.149 100 N HN 0.187 nan 8.380 nan 0.000 0.492 101 A N 3.662 126.511 122.820 0.048 0.000 2.206 101 A HA -0.024 4.296 4.320 0.000 0.000 0.211 101 A C 1.372 178.974 177.584 0.030 0.000 1.158 101 A CA 0.606 52.671 52.037 0.047 0.000 0.761 101 A CB -0.089 18.952 19.000 0.068 0.000 0.801 101 A HN 0.687 nan 8.150 nan 0.000 0.473 102 N N 0.028 118.742 118.700 0.022 0.000 2.336 102 N HA 0.108 4.848 4.740 0.000 0.000 0.177 102 N C 0.904 176.426 175.510 0.020 0.000 1.018 102 N CA 0.579 53.639 53.050 0.016 0.000 0.878 102 N CB -0.091 38.404 38.487 0.013 0.000 0.997 102 N HN 0.496 nan 8.380 nan 0.000 0.433 103 I N 0.710 121.295 120.570 0.024 0.000 3.468 103 I HA 0.027 4.197 4.170 0.000 0.000 0.276 103 I C 0.641 176.771 176.117 0.022 0.000 1.182 103 I CA -0.863 60.450 61.300 0.023 0.000 0.881 103 I CB 0.223 38.239 38.000 0.026 0.000 1.609 103 I HN -0.046 nan 8.210 nan 0.000 0.780 104 D N 0.527 120.939 120.400 0.021 0.000 2.362 104 D HA 0.178 4.818 4.640 0.000 0.000 0.242 104 D C 0.711 177.024 176.300 0.021 0.000 1.132 104 D CA 0.032 54.044 54.000 0.019 0.000 0.907 104 D CB 1.375 42.185 40.800 0.017 0.000 1.195 104 D HN 0.556 nan 8.370 nan 0.000 0.429 105 A N 2.358 125.190 122.820 0.020 0.000 2.178 105 A HA 0.086 4.406 4.320 0.000 0.000 0.218 105 A C 1.779 179.375 177.584 0.019 0.000 1.157 105 A CA 1.345 53.395 52.037 0.021 0.000 0.689 105 A CB -0.553 18.457 19.000 0.018 0.000 0.787 105 A HN 0.624 nan 8.150 nan 0.000 0.465 106 G N -1.255 107.555 108.800 0.018 0.000 3.126 106 G HA2 0.438 4.398 3.960 0.000 0.000 0.224 106 G HA3 0.438 4.398 3.960 0.000 0.000 0.224 106 G C 0.721 175.632 174.900 0.018 0.000 1.142 106 G CA 0.556 45.666 45.100 0.016 0.000 0.759 106 G HN 0.722 nan 8.290 nan 0.000 0.550 107 A N 0.576 123.409 122.820 0.021 0.000 2.552 107 A HA 0.368 4.688 4.320 0.000 0.000 0.241 107 A C 0.239 177.838 177.584 0.024 0.000 1.103 107 A CA 0.342 52.393 52.037 0.023 0.000 0.789 107 A CB 0.147 19.163 19.000 0.026 0.000 1.050 107 A HN 0.468 nan 8.150 nan 0.000 0.515 108 E N -0.284 119.931 120.200 0.025 0.000 2.195 108 E HA 0.533 4.884 4.350 0.000 0.000 0.271 108 E C -0.165 176.454 176.600 0.032 0.000 0.923 108 E CA -0.378 56.038 56.400 0.026 0.000 0.790 108 E CB 1.593 31.307 29.700 0.023 0.000 1.155 108 E HN 0.678 nan 8.360 nan 0.000 0.402 109 A N 2.496 125.337 122.820 0.034 0.000 2.626 109 A HA 0.014 4.334 4.320 0.000 0.000 0.238 109 A C 0.620 178.232 177.584 0.046 0.000 1.641 109 A CA -0.007 52.055 52.037 0.042 0.000 1.449 109 A CB -1.511 17.514 19.000 0.041 0.000 0.888 109 A HN 0.558 nan 8.150 nan 0.000 0.628 110 T N -2.744 111.836 114.554 0.044 0.000 2.869 110 T HA 0.152 4.502 4.350 0.000 0.000 0.295 110 T C 0.907 175.640 174.700 0.054 0.000 0.987 110 T CA 0.015 62.142 62.100 0.045 0.000 1.109 110 T CB 1.236 70.126 68.868 0.037 0.000 0.932 110 T HN 0.439 nan 8.240 nan 0.000 0.518 111 D N 2.149 122.585 120.400 0.060 0.000 2.220 111 D HA -0.255 4.385 4.640 0.000 0.000 0.198 111 D C 1.536 177.873 176.300 0.062 0.000 1.001 111 D CA 1.806 55.848 54.000 0.069 0.000 0.875 111 D CB 0.071 40.912 40.800 0.068 0.000 0.921 111 D HN 0.755 nan 8.370 nan 0.000 0.454 112 Q N 0.050 119.880 119.800 0.051 0.000 2.291 112 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 112 Q C 1.264 177.293 176.000 0.048 0.000 0.976 112 Q CA 0.925 56.755 55.803 0.045 0.000 0.875 112 Q CB -0.228 28.531 28.738 0.035 0.000 0.927 112 Q HN 0.457 nan 8.270 nan 0.000 0.450 113 N N -0.330 118.400 118.700 0.049 0.000 2.235 113 N HA 0.121 4.861 4.740 0.000 0.000 0.209 113 N C 0.588 176.131 175.510 0.055 0.000 1.122 113 N CA -0.189 52.890 53.050 0.048 0.000 0.845 113 N CB 0.480 38.992 38.487 0.041 0.000 1.004 113 N HN 0.006 nan 8.380 nan 0.000 0.499 114 R N -0.009 120.531 120.500 0.066 0.000 2.369 114 R HA 0.089 4.429 4.340 0.000 0.000 0.210 114 R C 0.814 177.167 176.300 0.087 0.000 0.881 114 R CA 0.463 56.608 56.100 0.075 0.000 1.031 114 R CB 0.134 30.487 30.300 0.088 0.000 1.184 114 R HN 0.167 nan 8.270 nan 0.000 0.581 115 T N -1.917 112.693 114.554 0.094 0.000 2.902 115 T HA 0.411 4.761 4.350 0.000 0.000 0.280 115 T C 1.487 176.260 174.700 0.122 0.000 0.992 115 T CA -0.656 61.517 62.100 0.122 0.000 1.015 115 T CB 1.584 70.520 68.868 0.113 0.000 1.044 115 T HN -0.111 nan 8.240 nan 0.000 0.520 116 L N 0.207 121.537 121.223 0.179 0.000 2.249 116 L HA 0.173 4.513 4.340 0.000 0.000 0.207 116 L C 1.035 177.965 176.870 0.099 0.000 1.090 116 L CA 0.434 55.370 54.840 0.160 0.000 0.802 116 L CB -0.190 42.029 42.059 0.267 0.000 0.947 116 L HN 0.798 nan 8.230 nan 0.000 0.453 117 D N -1.027 119.440 120.400 0.112 0.000 2.387 117 D HA 0.056 4.696 4.640 0.000 0.000 0.255 117 D C 0.450 176.774 176.300 0.039 0.000 1.081 117 D CA -0.477 53.547 54.000 0.040 0.000 0.994 117 D CB 1.079 41.922 40.800 0.071 0.000 1.127 117 D HN 0.012 nan 8.370 nan 0.000 0.513 118 E N -0.093 120.115 120.200 0.014 0.000 2.046 118 E HA -0.082 4.268 4.350 0.000 0.000 0.190 118 E C 1.944 178.555 176.600 0.019 0.000 0.982 118 E CA 1.032 57.441 56.400 0.015 0.000 0.800 118 E CB -0.174 29.528 29.700 0.004 0.000 0.756 118 E HN 0.598 nan 8.360 nan 0.000 0.449 119 A N 0.728 123.558 122.820 0.016 0.000 2.076 119 A HA -0.033 4.287 4.320 0.000 0.000 0.220 119 A C 1.940 179.531 177.584 0.011 0.000 1.160 119 A CA 1.318 53.361 52.037 0.010 0.000 0.653 119 A CB -0.827 18.176 19.000 0.006 0.000 0.801 119 A HN 0.401 nan 8.150 nan 0.000 0.455 120 G N -1.292 107.526 108.800 0.030 0.000 2.160 120 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 120 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 120 G C 0.533 175.430 174.900 -0.003 0.000 1.008 120 G CA 0.677 45.797 45.100 0.034 0.000 0.724 120 G HN 0.579 nan 8.290 nan 0.000 0.514 121 E N -1.466 118.698 120.200 -0.060 0.000 2.385 121 E HA 0.071 4.421 4.350 0.000 0.000 0.194 121 E C 0.156 176.495 176.600 -0.435 0.000 1.013 121 E CA -0.033 56.212 56.400 -0.258 0.000 0.866 121 E CB 0.163 29.645 29.700 -0.364 0.000 0.832 121 E HN 0.666 nan 8.360 nan 0.000 0.500 122 W N 1.502 122.847 121.300 0.075 0.000 2.298 122 W HA 0.282 4.942 4.660 0.000 0.000 0.327 122 W C -0.644 175.950 176.519 0.125 0.000 0.988 122 W CA -0.821 56.605 57.345 0.135 0.000 1.448 122 W CB 0.534 30.129 29.460 0.224 0.000 1.243 122 W HN -0.084 nan 8.180 nan 0.000 0.388 123 L N 5.142 126.532 121.223 0.278 0.000 2.257 123 L HA 0.622 4.962 4.340 0.000 0.000 0.290 123 L C -0.826 176.171 176.870 0.212 0.000 1.044 123 L CA -0.535 54.439 54.840 0.224 0.000 0.810 123 L CB 0.789 42.980 42.059 0.220 0.000 1.193 123 L HN 0.098 nan 8.230 nan 0.000 0.425 124 V N 7.560 127.554 119.914 0.133 0.000 2.407 124 V HA 0.625 4.745 4.120 0.000 0.000 0.291 124 V C -0.054 175.998 176.094 -0.072 0.000 1.018 124 V CA -0.328 61.993 62.300 0.034 0.000 0.842 124 V CB 1.392 33.207 31.823 -0.013 0.000 0.996 124 V HN 0.928 nan 8.190 nan 0.000 0.426 125 M N 2.609 122.130 119.600 -0.132 0.000 2.644 125 M HA 0.586 5.066 4.480 0.000 0.000 0.273 125 M C -1.743 174.369 176.300 -0.313 0.000 1.253 125 M CA -0.764 54.410 55.300 -0.211 0.000 0.852 125 M CB 1.912 34.408 32.600 -0.173 0.000 1.708 125 M HN 0.336 nan 8.290 nan 0.000 0.471 126 W N 1.205 122.334 121.300 -0.285 0.000 2.469 126 W HA 0.434 5.094 4.660 0.000 0.000 0.321 126 W C 1.159 177.257 176.519 -0.702 0.000 1.415 126 W CA -0.095 57.033 57.345 -0.361 0.000 1.308 126 W CB 0.721 30.039 29.460 -0.236 0.000 1.368 126 W HN 0.874 nan 8.180 nan 0.000 0.546 127 G N 3.256 111.538 108.800 -0.864 0.000 3.392 127 G HA2 0.219 4.179 3.960 0.000 0.000 0.247 127 G HA3 0.219 4.179 3.960 0.000 0.000 0.247 127 G C -0.479 174.019 174.900 -0.669 0.000 1.161 127 G CA -0.310 43.724 45.100 -1.775 0.000 1.739 127 G HN 0.310 nan 8.290 nan 0.000 0.619 128 V N 0.983 120.664 119.914 -0.390 0.000 2.276 128 V HA 0.134 4.254 4.120 0.000 0.000 0.268 128 V C 0.892 176.868 176.094 -0.198 0.000 1.032 128 V CA -1.599 60.562 62.300 -0.233 0.000 0.810 128 V CB 0.339 32.032 31.823 -0.216 0.000 1.060 128 V HN 0.446 nan 8.190 nan 0.000 0.446 129 C N 4.572 123.773 119.300 -0.165 0.000 2.250 129 C HA -0.060 4.400 4.460 0.000 0.000 0.389 129 C C 2.186 177.199 174.990 0.037 0.000 1.488 129 C CA 1.339 60.333 59.018 -0.039 0.000 1.514 129 C CB 0.045 27.834 27.740 0.081 0.000 2.546 129 C HN 1.026 nan 8.230 nan 0.000 0.579 130 T N 2.049 116.688 114.554 0.142 0.000 3.148 130 T HA -0.007 4.343 4.350 0.000 0.000 0.253 130 T C 1.379 176.156 174.700 0.129 0.000 1.134 130 T CA 1.408 63.565 62.100 0.094 0.000 1.051 130 T CB -0.460 68.471 68.868 0.104 0.000 0.959 130 T HN 0.959 nan 8.240 nan 0.000 0.525 131 H N 1.133 120.230 119.070 0.045 0.000 2.266 131 H HA 0.229 4.785 4.556 0.000 0.000 0.309 131 H C 1.190 176.500 175.328 -0.031 0.000 1.054 131 H CA 0.922 56.971 56.048 0.000 0.000 1.328 131 H CB 0.057 29.828 29.762 0.015 0.000 1.407 131 H HN 0.295 nan 8.280 nan 0.000 0.508 132 L N -0.711 120.380 121.223 -0.221 0.000 3.259 132 L HA 0.274 4.614 4.340 0.000 0.000 0.292 132 L C 1.065 177.868 176.870 -0.111 0.000 1.219 132 L CA 0.524 55.188 54.840 -0.294 0.000 1.035 132 L CB 1.808 43.571 42.059 -0.494 0.000 1.424 132 L HN 0.773 nan 8.230 nan 0.000 0.603 133 G N -0.641 108.129 108.800 -0.051 0.000 2.231 133 G HA2 -0.225 3.736 3.960 0.000 0.000 0.206 133 G HA3 -0.225 3.736 3.960 0.000 0.000 0.206 133 G C 0.445 175.321 174.900 -0.039 0.000 0.996 133 G CA -0.113 44.951 45.100 -0.060 0.000 0.645 133 G HN 0.220 nan 8.290 nan 0.000 0.498 134 c N 0.935 119.534 118.600 -0.001 0.000 2.801 134 c HA 0.562 5.132 4.570 0.000 0.000 0.376 134 c C 1.632 175.718 174.090 -0.007 0.000 1.323 134 c CA 0.933 57.262 56.329 0.000 0.000 2.170 134 c CB 1.131 43.645 42.510 0.006 0.000 2.650 134 c HN 0.791 nan 8.230 nan 0.000 0.736 135 S N 3.135 118.855 115.700 0.033 0.000 2.434 135 S HA 0.356 4.826 4.470 0.000 0.000 0.318 135 S C -2.113 172.589 174.600 0.171 0.000 1.062 135 S CA -1.034 57.217 58.200 0.086 0.000 1.116 135 S CB 0.150 63.450 63.200 0.166 0.000 0.977 135 S HN 0.638 nan 8.310 nan 0.000 0.480 136 P HA 0.151 nan 4.420 nan 0.000 0.269 136 P C -0.314 177.235 177.300 0.416 0.000 1.209 136 P CA -0.211 63.014 63.100 0.208 0.000 0.776 136 P CB 0.465 32.230 31.700 0.108 0.000 0.876 137 I N 1.283 122.054 120.570 0.334 0.000 2.529 137 I HA 0.310 4.480 4.170 0.000 0.000 0.284 137 I C 1.471 177.766 176.117 0.297 0.000 1.082 137 I CA 0.245 61.717 61.300 0.287 0.000 1.406 137 I CB 0.728 38.857 38.000 0.215 0.000 1.405 137 I HN 0.454 nan 8.210 nan 0.000 0.548 138 G N 2.378 111.220 108.800 0.070 0.000 3.122 138 G HA2 0.553 4.513 3.960 0.000 0.000 0.180 138 G HA3 0.553 4.513 3.960 0.000 0.000 0.180 138 G C 0.428 175.131 174.900 -0.328 0.000 1.279 138 G CA -0.427 44.406 45.100 -0.444 0.000 0.987 138 G HN 1.033 nan 8.290 nan 0.000 0.589 139 G N -2.013 106.540 108.800 -0.411 0.000 2.212 139 G HA2 0.138 4.098 3.960 0.000 0.000 0.255 139 G HA3 0.138 4.098 3.960 0.000 0.000 0.255 139 G C 0.332 175.086 174.900 -0.244 0.000 1.062 139 G CA 0.415 45.365 45.100 -0.250 0.000 0.815 139 G HN 1.920 nan 8.290 nan 0.000 0.497 140 V N -1.595 118.100 119.914 -0.365 0.000 4.923 140 V HA -0.142 3.978 4.120 0.000 0.000 0.378 140 V C 0.609 176.612 176.094 -0.152 0.000 0.678 140 V CA 1.577 63.725 62.300 -0.255 0.000 1.503 140 V CB -1.464 30.259 31.823 -0.167 0.000 1.812 140 V HN 1.469 nan 8.190 nan 0.000 0.469 141 S N 2.103 117.732 115.700 -0.118 0.000 2.541 141 S HA 0.949 5.419 4.470 0.000 0.000 0.280 141 S C 0.336 175.001 174.600 0.110 0.000 1.112 141 S CA 0.319 58.514 58.200 -0.009 0.000 0.925 141 S CB 2.140 65.364 63.200 0.039 0.000 1.067 141 S HN 2.311 nan 8.310 nan 0.000 0.479 142 G N 1.898 110.734 108.800 0.060 0.000 2.483 142 G HA2 -0.067 3.893 3.960 0.000 0.000 0.521 142 G HA3 -0.067 3.893 3.960 0.000 0.000 0.521 142 G C -1.152 173.914 174.900 0.276 0.000 1.278 142 G CA -0.610 44.628 45.100 0.230 0.000 0.965 142 G HN 0.580 nan 8.290 nan 0.000 0.504 143 D N 0.030 120.726 120.400 0.492 0.000 2.336 143 D HA 0.346 4.986 4.640 0.000 0.000 0.228 143 D C 0.562 176.568 176.300 -0.490 0.000 1.120 143 D CA 0.589 54.538 54.000 -0.085 0.000 0.839 143 D CB -0.116 40.479 40.800 -0.341 0.000 0.932 143 D HN 0.256 nan 8.370 nan 0.000 0.509 144 F N -0.731 119.300 119.950 0.135 0.000 2.802 144 F HA 0.270 4.797 4.527 0.000 0.000 0.346 144 F C 1.360 177.215 175.800 0.092 0.000 1.229 144 F CA -0.877 57.186 58.000 0.105 0.000 1.142 144 F CB 0.461 39.543 39.000 0.137 0.000 1.146 144 F HN -0.085 nan 8.300 nan 0.000 0.510 145 G N 1.042 109.933 108.800 0.152 0.000 2.390 145 G HA2 -0.076 3.884 3.960 0.000 0.000 0.299 145 G HA3 -0.076 3.884 3.960 0.000 0.000 0.299 145 G C 0.746 175.663 174.900 0.029 0.000 1.002 145 G CA 0.576 45.709 45.100 0.055 0.000 0.979 145 G HN 0.829 nan 8.290 nan 0.000 0.513 146 G N -1.420 107.433 108.800 0.088 0.000 3.088 146 G HA2 0.567 4.527 3.960 0.000 0.000 0.197 146 G HA3 0.567 4.527 3.960 0.000 0.000 0.197 146 G C -0.313 174.460 174.900 -0.213 0.000 1.611 146 G CA -0.276 44.834 45.100 0.016 0.000 0.771 146 G HN 0.332 nan 8.290 nan 0.000 0.789 147 W N -0.343 121.131 121.300 0.290 0.000 2.844 147 W HA 0.639 5.299 4.660 0.000 0.000 0.340 147 W C -1.696 175.050 176.519 0.378 0.000 1.093 147 W CA -0.838 56.669 57.345 0.270 0.000 1.212 147 W CB 2.207 31.788 29.460 0.202 0.000 1.422 147 W HN 0.204 nan 8.180 nan 0.000 0.515 148 F N 3.120 123.253 119.950 0.305 0.000 2.449 148 F HA 0.418 4.945 4.527 0.000 0.000 0.342 148 F C -0.421 175.476 175.800 0.162 0.000 1.127 148 F CA -1.194 56.879 58.000 0.122 0.000 0.975 148 F CB 0.648 39.624 39.000 -0.040 0.000 1.146 148 F HN 0.182 nan 8.300 nan 0.000 0.444 149 C N 10.542 129.542 119.300 -0.500 0.000 2.349 149 C HA 0.371 4.831 4.460 0.000 0.000 0.348 149 C C -0.892 173.584 174.990 -0.856 0.000 1.223 149 C CA -1.669 57.111 59.018 -0.397 0.000 1.746 149 C CB -0.044 27.671 27.740 -0.042 0.000 2.360 149 C HN 0.777 nan 8.230 nan 0.000 0.533 150 P HA -0.031 nan 4.420 nan 0.000 0.226 150 P C 1.496 178.662 177.300 -0.223 0.000 1.153 150 P CA 1.216 64.120 63.100 -0.328 0.000 0.777 150 P CB -0.071 31.598 31.700 -0.052 0.000 0.794 151 c N -0.750 117.709 118.600 -0.234 0.000 2.462 151 c HA -0.075 4.495 4.570 0.000 0.000 0.278 151 c C 1.906 175.604 174.090 -0.653 0.000 1.253 151 c CA 1.217 57.319 56.329 -0.378 0.000 1.713 151 c CB -2.044 40.307 42.510 -0.266 0.000 2.049 151 c HN 0.397 nan 8.230 nan 0.000 0.477 152 H N -1.662 117.422 119.070 0.023 0.000 3.007 152 H HA 0.374 4.930 4.556 0.000 0.000 0.251 152 H C 1.059 176.398 175.328 0.017 0.000 1.188 152 H CA 0.551 56.633 56.048 0.058 0.000 1.017 152 H CB -0.141 29.709 29.762 0.147 0.000 1.805 152 H HN 0.400 nan 8.280 nan 0.000 0.659 153 G N 1.101 109.897 108.800 -0.006 0.000 2.289 153 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 153 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 153 G C -0.243 174.755 174.900 0.163 0.000 1.089 153 G CA 0.275 45.432 45.100 0.094 0.000 0.939 153 G HN 0.321 nan 8.290 nan 0.000 0.499 154 S N 0.458 116.144 115.700 -0.023 0.000 2.508 154 S HA 0.600 5.070 4.470 0.000 0.000 0.284 154 S C 0.125 174.786 174.600 0.101 0.000 1.192 154 S CA -0.614 57.624 58.200 0.064 0.000 1.070 154 S CB 0.744 63.960 63.200 0.026 0.000 1.004 154 S HN 0.453 nan 8.310 nan 0.000 0.493 155 H N 1.819 120.898 119.070 0.015 0.000 2.457 155 H HA 0.407 4.963 4.556 0.000 0.000 0.335 155 H C -1.285 173.937 175.328 -0.176 0.000 1.115 155 H CA -0.357 55.796 56.048 0.174 0.000 1.219 155 H CB 1.213 31.159 29.762 0.305 0.000 1.471 155 H HN 0.513 nan 8.280 nan 0.000 0.491 156 Y N 1.041 121.528 120.300 0.312 0.000 2.499 156 Y HA 0.088 4.638 4.550 0.000 0.000 0.347 156 Y C 0.344 176.453 175.900 0.347 0.000 0.987 156 Y CA -1.044 57.208 58.100 0.254 0.000 1.044 156 Y CB 1.340 39.992 38.460 0.321 0.000 1.245 156 Y HN 0.694 nan 8.280 nan 0.000 0.461 157 D N -1.116 119.527 120.400 0.405 0.000 2.478 157 D HA 0.104 4.744 4.640 0.000 0.000 0.269 157 D C 0.881 177.441 176.300 0.433 0.000 1.232 157 D CA -0.385 53.843 54.000 0.381 0.000 1.059 157 D CB 0.406 41.367 40.800 0.268 0.000 1.104 157 D HN 0.420 nan 8.370 nan 0.000 0.566 158 S N -1.856 114.021 115.700 0.294 0.000 2.571 158 S HA 0.015 4.485 4.470 0.000 0.000 0.245 158 S C 1.337 176.144 174.600 0.345 0.000 0.976 158 S CA 0.441 58.794 58.200 0.255 0.000 0.954 158 S CB -0.556 62.721 63.200 0.127 0.000 0.756 158 S HN 0.680 nan 8.310 nan 0.000 0.535 159 A N 0.138 123.159 122.820 0.335 0.000 2.469 159 A HA 0.682 5.002 4.320 0.000 0.000 0.245 159 A C 1.390 179.125 177.584 0.252 0.000 1.221 159 A CA 0.116 52.308 52.037 0.260 0.000 0.946 159 A CB -0.329 18.776 19.000 0.174 0.000 1.049 159 A HN 1.323 nan 8.150 nan 0.000 0.529 160 G N 0.175 109.195 108.800 0.366 0.000 2.147 160 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 160 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 160 G C 0.113 175.193 174.900 0.300 0.000 1.005 160 G CA 0.282 45.525 45.100 0.239 0.000 0.713 160 G HN 0.631 nan 8.290 nan 0.000 0.515 161 R N -0.723 119.948 120.500 0.285 0.000 2.404 161 R HA 0.603 4.943 4.340 0.000 0.000 0.291 161 R C 0.360 176.725 176.300 0.107 0.000 1.025 161 R CA -0.997 55.215 56.100 0.188 0.000 0.991 161 R CB 1.260 31.621 30.300 0.102 0.000 1.053 161 R HN 0.242 nan 8.270 nan 0.000 0.479 162 I N 2.075 122.615 120.570 -0.050 0.000 2.496 162 I HA 0.033 4.203 4.170 0.000 0.000 0.285 162 I C 0.351 176.263 176.117 -0.341 0.000 1.080 162 I CA 0.316 61.367 61.300 -0.414 0.000 1.404 162 I CB 0.497 38.278 38.000 -0.366 0.000 1.403 162 I HN 0.565 nan 8.210 nan 0.000 0.539 163 R N 6.171 126.366 120.500 -0.508 0.000 2.549 163 R HA 0.279 4.619 4.340 0.000 0.000 0.361 163 R C -0.645 175.308 176.300 -0.580 0.000 0.969 163 R CA -0.221 55.494 56.100 -0.641 0.000 1.158 163 R CB -0.007 29.519 30.300 -1.290 0.000 1.456 163 R HN 0.695 nan 8.270 nan 0.000 0.540 164 K N -0.294 119.889 120.400 -0.361 0.000 2.669 164 K HA 0.312 4.632 4.320 0.000 0.000 0.274 164 K C -1.045 175.530 176.600 -0.042 0.000 1.057 164 K CA 0.381 56.572 56.287 -0.160 0.000 1.001 164 K CB 0.646 33.070 32.500 -0.127 0.000 1.384 164 K HN 0.194 nan 8.250 nan 0.000 0.418 165 G N 3.589 112.367 108.800 -0.038 0.000 2.353 165 G HA2 -0.036 3.924 3.960 0.000 0.000 0.615 165 G HA3 -0.036 3.924 3.960 0.000 0.000 0.615 165 G C -2.613 172.212 174.900 -0.124 0.000 1.280 165 G CA -0.391 44.694 45.100 -0.024 0.000 1.000 165 G HN 0.374 nan 8.290 nan 0.000 0.516 166 P HA 0.296 nan 4.420 nan 0.000 0.220 166 P C 1.248 178.366 177.300 -0.302 0.000 1.152 166 P CA 1.413 64.280 63.100 -0.389 0.000 0.812 166 P CB -0.011 31.151 31.700 -0.895 0.000 0.792 167 A N 1.705 124.397 122.820 -0.213 0.000 2.584 167 A HA 0.067 4.387 4.320 0.000 0.000 0.239 167 A C -1.059 176.489 177.584 -0.060 0.000 1.043 167 A CA -0.236 51.777 52.037 -0.040 0.000 0.756 167 A CB -0.421 18.575 19.000 -0.007 0.000 0.963 167 A HN 0.186 nan 8.150 nan 0.000 0.511 168 P HA 0.123 nan 4.420 nan 0.000 0.244 168 P C 0.125 177.422 177.300 -0.005 0.000 1.191 168 P CA 0.615 63.706 63.100 -0.016 0.000 0.829 168 P CB 0.657 32.358 31.700 0.001 0.000 1.008 169 E N -0.296 119.921 120.200 0.029 0.000 2.428 169 E HA 0.333 4.683 4.350 0.000 0.000 0.259 169 E C -0.324 176.335 176.600 0.098 0.000 0.930 169 E CA -1.012 55.413 56.400 0.042 0.000 0.823 169 E CB 0.759 30.484 29.700 0.041 0.000 1.403 169 E HN -0.073 nan 8.360 nan 0.000 0.415 170 N N 0.558 119.320 118.700 0.104 0.000 2.463 170 N HA 0.261 5.001 4.740 0.000 0.000 0.270 170 N C -0.298 175.303 175.510 0.152 0.000 1.205 170 N CA -0.323 52.832 53.050 0.175 0.000 0.974 170 N CB 0.595 39.152 38.487 0.118 0.000 1.197 170 N HN 0.300 nan 8.380 nan 0.000 0.504 171 L N 1.711 123.005 121.223 0.118 0.000 2.540 171 L HA 0.118 4.458 4.340 0.000 0.000 0.276 171 L C -1.954 174.926 176.870 0.016 0.000 1.212 171 L CA -1.146 53.664 54.840 -0.050 0.000 0.893 171 L CB -0.241 41.650 42.059 -0.281 0.000 1.138 171 L HN 0.212 nan 8.230 nan 0.000 0.491 172 P HA 0.262 nan 4.420 nan 0.000 0.278 172 P C -0.742 176.659 177.300 0.168 0.000 1.238 172 P CA -0.253 62.937 63.100 0.149 0.000 0.794 172 P CB 0.851 32.675 31.700 0.206 0.000 0.955 173 I N 4.735 125.364 120.570 0.098 0.000 2.336 173 I HA 0.370 4.540 4.170 0.000 0.000 0.292 173 I C -1.946 174.186 176.117 0.027 0.000 0.991 173 I CA -2.215 59.089 61.300 0.007 0.000 1.227 173 I CB 1.547 39.551 38.000 0.006 0.000 1.366 173 I HN 0.262 nan 8.210 nan 0.000 0.466 174 P HA 0.249 nan 4.420 nan 0.000 0.280 174 P C -0.657 176.594 177.300 -0.082 0.000 1.272 174 P CA -0.700 62.363 63.100 -0.061 0.000 0.819 174 P CB 1.022 32.471 31.700 -0.420 0.000 1.122 175 L N 0.565 121.773 121.223 -0.025 0.000 2.654 175 L HA 0.238 4.578 4.340 0.000 0.000 0.271 175 L C 0.795 177.572 176.870 -0.155 0.000 1.169 175 L CA 0.512 55.318 54.840 -0.057 0.000 0.947 175 L CB -0.734 41.311 42.059 -0.023 0.000 1.232 175 L HN 0.499 nan 8.230 nan 0.000 0.486 176 A N 5.672 128.406 122.820 -0.143 0.000 2.556 176 A HA 0.931 5.251 4.320 0.000 0.000 0.294 176 A C -1.042 176.473 177.584 -0.115 0.000 1.091 176 A CA -0.691 51.227 52.037 -0.198 0.000 0.704 176 A CB 2.065 20.936 19.000 -0.215 0.000 1.300 176 A HN 0.636 nan 8.150 nan 0.000 0.406 177 K N 0.640 120.957 120.400 -0.138 0.000 2.609 177 K HA 0.333 4.653 4.320 0.000 0.000 0.261 177 K C -2.018 174.562 176.600 -0.034 0.000 0.945 177 K CA -0.676 55.599 56.287 -0.019 0.000 0.898 177 K CB 0.274 32.762 32.500 -0.020 0.000 1.349 177 K HN 0.311 nan 8.250 nan 0.000 0.420 178 F N 3.195 123.052 119.950 -0.155 0.000 2.543 178 F HA 0.126 4.653 4.527 0.000 0.000 0.375 178 F C 1.402 177.143 175.800 -0.098 0.000 1.075 178 F CA -0.385 57.516 58.000 -0.165 0.000 1.225 178 F CB 0.511 39.395 39.000 -0.194 0.000 1.099 178 F HN 0.528 nan 8.300 nan 0.000 0.561 179 I N -0.490 120.101 120.570 0.034 0.000 3.928 179 I HA 0.354 4.524 4.170 0.000 0.000 0.335 179 I C -0.561 175.592 176.117 0.060 0.000 1.325 179 I CA -0.175 61.158 61.300 0.056 0.000 1.107 179 I CB -0.705 37.348 38.000 0.087 0.000 1.014 179 I HN 0.495 nan 8.210 nan 0.000 0.400 180 D N -1.671 118.774 120.400 0.076 0.000 2.890 180 D HA 0.031 4.671 4.640 0.000 0.000 0.306 180 D C 0.034 176.399 176.300 0.109 0.000 1.280 180 D CA -0.599 53.440 54.000 0.065 0.000 0.742 180 D CB 0.192 41.012 40.800 0.033 0.000 1.266 180 D HN 0.012 nan 8.370 nan 0.000 0.433 181 E N -0.925 119.321 120.200 0.077 0.000 2.333 181 E HA -0.075 4.275 4.350 0.000 0.000 0.198 181 E C 0.715 177.385 176.600 0.117 0.000 1.007 181 E CA 1.458 57.912 56.400 0.090 0.000 0.845 181 E CB 0.003 29.734 29.700 0.051 0.000 0.766 181 E HN 0.430 nan 8.360 nan 0.000 0.507 182 T N -0.183 114.406 114.554 0.058 0.000 3.209 182 T HA 0.081 4.431 4.350 0.000 0.000 0.295 182 T C -0.542 174.082 174.700 -0.128 0.000 0.977 182 T CA -0.120 61.979 62.100 -0.002 0.000 0.922 182 T CB 0.516 69.391 68.868 0.010 0.000 1.152 182 T HN -0.097 nan 8.240 nan 0.000 0.527 183 T N 2.122 116.572 114.554 -0.172 0.000 2.879 183 T HA 0.610 4.960 4.350 0.000 0.000 0.290 183 T C -0.648 173.770 174.700 -0.469 0.000 0.993 183 T CA -0.442 61.504 62.100 -0.257 0.000 0.975 183 T CB 1.472 70.295 68.868 -0.075 0.000 0.981 183 T HN 0.200 nan 8.240 nan 0.000 0.439 184 I N 3.172 123.364 120.570 -0.630 0.000 2.437 184 I HA 0.456 4.626 4.170 0.000 0.000 0.298 184 I C 0.113 175.933 176.117 -0.495 0.000 0.984 184 I CA -1.001 59.860 61.300 -0.731 0.000 1.214 184 I CB 1.743 39.238 38.000 -0.841 0.000 1.365 184 I HN 0.613 nan 8.210 nan 0.000 0.469 185 Q N 6.608 126.110 119.800 -0.497 0.000 2.401 185 Q HA 0.567 4.907 4.340 0.000 0.000 0.260 185 Q C -1.605 174.016 176.000 -0.631 0.000 1.034 185 Q CA -0.595 54.784 55.803 -0.707 0.000 0.737 185 Q CB 1.192 29.372 28.738 -0.929 0.000 1.227 185 Q HN 0.570 nan 8.270 nan 0.000 0.488 186 L N 2.478 123.279 121.223 -0.705 0.000 2.452 186 L HA 0.648 4.988 4.340 0.000 0.000 0.267 186 L C 1.016 177.443 176.870 -0.738 0.000 1.188 186 L CA 0.501 54.881 54.840 -0.767 0.000 0.821 186 L CB 0.024 41.426 42.059 -1.095 0.000 1.102 186 L HN 1.052 nan 8.230 nan 0.000 0.470 187 G N 0.000 108.531 108.800 -0.448 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925