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 1yia_1_C DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.588 177.584 0.006 0.000 1.274 21 A CA 0.000 52.046 52.037 0.015 0.000 0.836 21 A CB 0.000 19.015 19.000 0.026 0.000 0.831 22 R N 0.820 121.318 120.500 -0.003 0.000 1.933 22 R HA 0.332 4.671 4.340 -0.001 0.000 0.167 22 R C -1.622 174.664 176.300 -0.022 0.000 1.823 22 R CA 0.078 56.173 56.100 -0.009 0.000 1.418 22 R CB -0.623 29.673 30.300 -0.007 0.000 1.174 22 R HN 0.537 nan 8.270 nan 0.000 0.476 23 P HA 0.134 nan 4.420 nan 0.000 0.275 23 P C -1.171 176.089 177.300 -0.067 0.000 1.228 23 P CA -0.196 62.878 63.100 -0.042 0.000 0.786 23 P CB 0.995 32.675 31.700 -0.033 0.000 0.927 24 R N 1.698 122.133 120.500 -0.109 0.000 2.234 24 R HA 0.409 4.748 4.340 -0.001 0.000 0.324 24 R C -0.845 175.358 176.300 -0.162 0.000 1.054 24 R CA -0.389 55.592 56.100 -0.198 0.000 0.912 24 R CB 0.270 30.381 30.300 -0.315 0.000 1.030 24 R HN 0.248 nan 8.270 nan 0.000 0.455 25 V N 6.262 126.098 119.914 -0.131 0.000 2.435 25 V HA 0.405 4.524 4.120 -0.001 0.000 0.290 25 V C -0.752 175.316 176.094 -0.044 0.000 1.030 25 V CA -0.903 61.358 62.300 -0.065 0.000 0.881 25 V CB 1.501 33.309 31.823 -0.025 0.000 0.983 25 V HN 0.607 nan 8.190 nan 0.000 0.445 26 L N 5.397 126.615 121.223 -0.007 0.000 2.346 26 L HA 0.928 5.268 4.340 -0.001 0.000 0.276 26 L C 0.091 176.993 176.870 0.052 0.000 1.006 26 L CA 0.522 55.395 54.840 0.055 0.000 0.817 26 L CB 2.032 44.154 42.059 0.104 0.000 1.272 26 L HN 0.966 nan 8.230 nan 0.000 0.421 27 T N 0.936 115.521 114.554 0.050 0.000 2.754 27 T HA 1.001 5.351 4.350 -0.001 0.000 0.296 27 T C -0.420 174.302 174.700 0.038 0.000 1.205 27 T CA -0.288 61.829 62.100 0.029 0.000 1.009 27 T CB 1.598 70.456 68.868 -0.016 0.000 1.368 27 T HN 1.120 nan 8.240 nan 0.000 0.509 28 G N -0.380 108.450 108.800 0.050 0.000 2.349 28 G HA2 0.546 4.506 3.960 -0.001 0.000 0.294 28 G HA3 0.546 4.506 3.960 -0.001 0.000 0.294 28 G C -2.580 172.394 174.900 0.124 0.000 1.380 28 G CA -0.755 44.402 45.100 0.094 0.000 0.811 28 G HN 0.842 nan 8.290 nan 0.000 0.519 29 D N 0.370 120.856 120.400 0.143 0.000 2.990 29 D HA 0.272 4.912 4.640 -0.001 0.000 0.227 29 D C -0.277 176.046 176.300 0.039 0.000 1.249 29 D CA -0.584 53.474 54.000 0.097 0.000 0.891 29 D CB 2.153 43.015 40.800 0.102 0.000 1.647 29 D HN 0.635 nan 8.370 nan 0.000 0.530 30 R N 0.907 121.419 120.500 0.019 0.000 2.316 30 R HA 0.371 4.711 4.340 -0.001 0.000 0.314 30 R C -2.621 173.645 176.300 -0.057 0.000 1.069 30 R CA -1.527 54.565 56.100 -0.012 0.000 0.959 30 R CB -0.281 30.015 30.300 -0.008 0.000 0.987 30 R HN -0.068 nan 8.270 nan 0.000 0.446 31 P HA 0.091 nan 4.420 nan 0.000 0.266 31 P C -0.359 176.841 177.300 -0.166 0.000 1.419 31 P CA 0.260 63.283 63.100 -0.129 0.000 1.112 31 P CB 0.825 32.455 31.700 -0.118 0.000 1.438 32 T N 0.322 114.773 114.554 -0.171 0.000 2.986 32 T HA 0.410 4.760 4.350 -0.001 0.000 0.264 32 T C 0.526 175.141 174.700 -0.142 0.000 0.964 32 T CA 0.185 62.139 62.100 -0.244 0.000 0.895 32 T CB 0.617 69.310 68.868 -0.291 0.000 1.163 32 T HN 0.462 nan 8.240 nan 0.000 0.517 33 G N 0.674 109.413 108.800 -0.101 0.000 2.489 33 G HA2 0.612 4.571 3.960 -0.001 0.000 0.305 33 G HA3 0.612 4.571 3.960 -0.001 0.000 0.305 33 G C -1.651 173.200 174.900 -0.081 0.000 1.311 33 G CA -0.199 44.866 45.100 -0.058 0.000 0.813 33 G HN 0.252 nan 8.290 nan 0.000 0.480 34 A N -0.647 122.146 122.820 -0.046 0.000 2.371 34 A HA 0.677 4.997 4.320 -0.001 0.000 0.257 34 A C -0.021 177.510 177.584 -0.088 0.000 1.089 34 A CA -0.207 51.788 52.037 -0.071 0.000 0.794 34 A CB 0.485 19.469 19.000 -0.026 0.000 1.029 34 A HN 0.732 nan 8.150 nan 0.000 0.488 35 L N 1.811 122.918 121.223 -0.193 0.000 2.452 35 L HA 0.389 4.728 4.340 -0.001 0.000 0.267 35 L C 0.692 177.557 176.870 -0.008 0.000 1.188 35 L CA 0.885 55.517 54.840 -0.347 0.000 0.821 35 L CB 0.415 42.249 42.059 -0.373 0.000 1.102 35 L HN 0.976 nan 8.230 nan 0.000 0.470 36 H N -0.558 118.696 119.070 0.307 0.000 2.949 36 H HA 0.396 4.951 4.556 -0.001 0.000 0.310 36 H C 0.462 175.892 175.328 0.169 0.000 1.405 36 H CA -0.983 55.183 56.048 0.197 0.000 1.253 36 H CB -0.002 29.859 29.762 0.166 0.000 1.932 36 H HN 0.275 nan 8.280 nan 0.000 0.602 37 L N 0.468 121.886 121.223 0.325 0.000 2.189 37 L HA -0.010 4.330 4.340 -0.001 0.000 0.214 37 L C 2.140 179.160 176.870 0.250 0.000 1.097 37 L CA 2.369 57.304 54.840 0.160 0.000 0.764 37 L CB -1.071 40.968 42.059 -0.033 0.000 0.900 37 L HN 0.982 nan 8.230 nan 0.000 0.436 38 G N -2.460 106.606 108.800 0.443 0.000 2.421 38 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 38 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 38 G C 1.255 176.167 174.900 0.020 0.000 1.143 38 G CA 0.818 46.044 45.100 0.209 0.000 0.784 38 G HN 0.555 nan 8.290 nan 0.000 0.541 39 H N -0.717 118.342 119.070 -0.017 0.000 2.395 39 H HA 0.116 4.671 4.556 -0.001 0.000 0.299 39 H C 2.245 177.582 175.328 0.015 0.000 1.070 39 H CA 0.773 56.781 56.048 -0.067 0.000 1.356 39 H CB -0.016 29.646 29.762 -0.165 0.000 1.401 39 H HN 0.270 nan 8.280 nan 0.000 0.524 40 L N 0.776 122.111 121.223 0.187 0.000 1.976 40 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 40 L C 2.360 179.332 176.870 0.169 0.000 1.071 40 L CA 1.962 56.904 54.840 0.169 0.000 0.746 40 L CB -0.938 41.227 42.059 0.177 0.000 0.890 40 L HN 0.259 nan 8.230 nan 0.000 0.432 41 A N -0.834 122.103 122.820 0.195 0.000 1.898 41 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 41 A C 2.303 179.874 177.584 -0.022 0.000 1.181 41 A CA 1.449 53.494 52.037 0.013 0.000 0.620 41 A CB -1.545 17.347 19.000 -0.179 0.000 0.819 41 A HN 0.544 nan 8.150 nan 0.000 0.442 42 G N -0.997 107.805 108.800 0.005 0.000 2.422 42 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.218 42 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.218 42 G C 1.572 176.480 174.900 0.013 0.000 1.140 42 G CA 2.113 47.209 45.100 -0.006 0.000 0.775 42 G HN 1.081 nan 8.290 nan 0.000 0.545 43 S N -1.579 114.145 115.700 0.041 0.000 2.874 43 S HA 0.170 4.640 4.470 -0.001 0.000 0.271 43 S C 1.959 176.574 174.600 0.026 0.000 1.061 43 S CA 0.207 58.427 58.200 0.033 0.000 1.029 43 S CB -0.226 63.003 63.200 0.049 0.000 0.925 43 S HN 0.127 nan 8.310 nan 0.000 0.459 44 L N 2.066 123.319 121.223 0.049 0.000 1.971 44 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 44 L C 3.044 179.924 176.870 0.018 0.000 1.072 44 L CA 2.239 57.097 54.840 0.029 0.000 0.758 44 L CB -0.932 41.164 42.059 0.063 0.000 0.889 44 L HN 0.411 nan 8.230 nan 0.000 0.433 45 Q N -0.129 119.694 119.800 0.039 0.000 2.112 45 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 45 Q C 2.042 178.048 176.000 0.010 0.000 0.987 45 Q CA 2.007 57.829 55.803 0.032 0.000 0.858 45 Q CB -0.605 28.162 28.738 0.050 0.000 0.905 45 Q HN 0.631 nan 8.270 nan 0.000 0.420 46 N N 0.838 119.540 118.700 0.004 0.000 2.223 46 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 46 N C 1.628 177.131 175.510 -0.012 0.000 1.016 46 N CA 0.936 53.983 53.050 -0.005 0.000 0.863 46 N CB 0.028 38.511 38.487 -0.007 0.000 0.983 46 N HN 0.148 nan 8.380 nan 0.000 0.429 47 R N 0.083 120.570 120.500 -0.021 0.000 2.153 47 R HA 0.102 4.442 4.340 -0.001 0.000 0.218 47 R C 2.244 178.524 176.300 -0.035 0.000 1.072 47 R CA 0.438 56.514 56.100 -0.040 0.000 0.990 47 R CB 0.035 30.285 30.300 -0.083 0.000 0.889 47 R HN 0.066 nan 8.270 nan 0.000 0.452 48 V N 0.618 120.518 119.914 -0.023 0.000 2.626 48 V HA -0.218 3.902 4.120 -0.001 0.000 0.252 48 V C 2.831 178.920 176.094 -0.008 0.000 1.067 48 V CA 2.246 64.536 62.300 -0.016 0.000 1.081 48 V CB -0.571 31.248 31.823 -0.006 0.000 0.686 48 V HN 0.471 nan 8.190 nan 0.000 0.468 49 R N -0.096 120.400 120.500 -0.006 0.000 2.075 49 R HA 0.067 4.407 4.340 -0.001 0.000 0.226 49 R C 2.098 178.397 176.300 -0.003 0.000 1.114 49 R CA 1.493 57.592 56.100 -0.002 0.000 0.972 49 R CB -1.085 29.215 30.300 -0.001 0.000 0.869 49 R HN 0.536 nan 8.270 nan 0.000 0.437 50 L N 1.566 122.785 121.223 -0.006 0.000 2.083 50 L HA -0.274 4.066 4.340 -0.001 0.000 0.209 50 L C 3.158 180.030 176.870 0.002 0.000 1.083 50 L CA 1.940 56.777 54.840 -0.004 0.000 0.752 50 L CB -0.460 41.594 42.059 -0.008 0.000 0.899 50 L HN 0.667 nan 8.230 nan 0.000 0.433 51 Q N -0.779 119.022 119.800 0.002 0.000 2.297 51 Q HA -0.239 4.100 4.340 -0.001 0.000 0.208 51 Q C 0.946 176.955 176.000 0.016 0.000 0.981 51 Q CA 1.759 57.569 55.803 0.013 0.000 0.876 51 Q CB -0.270 28.474 28.738 0.010 0.000 0.921 51 Q HN 0.446 nan 8.270 nan 0.000 0.446 52 D N 1.245 121.651 120.400 0.010 0.000 2.346 52 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 52 D C 0.843 177.148 176.300 0.009 0.000 1.001 52 D CA 0.924 54.930 54.000 0.010 0.000 0.871 52 D CB 0.291 41.095 40.800 0.007 0.000 0.943 52 D HN 0.720 nan 8.370 nan 0.000 0.518 53 E N -0.273 119.930 120.200 0.006 0.000 2.758 53 E HA 0.525 4.874 4.350 -0.001 0.000 0.215 53 E C -0.043 176.558 176.600 0.002 0.000 0.985 53 E CA -0.440 55.963 56.400 0.004 0.000 1.102 53 E CB 1.037 30.737 29.700 0.001 0.000 1.042 53 E HN -0.003 nan 8.360 nan 0.000 0.480 54 A N 0.999 123.823 122.820 0.006 0.000 2.540 54 A HA 0.383 4.703 4.320 -0.001 0.000 0.291 54 A C -1.739 175.856 177.584 0.018 0.000 1.083 54 A CA -0.790 51.249 52.037 0.003 0.000 0.650 54 A CB 1.322 20.319 19.000 -0.006 0.000 1.292 54 A HN 0.133 nan 8.150 nan 0.000 0.435 55 E N 1.191 121.400 120.200 0.015 0.000 2.081 55 E HA 0.409 4.759 4.350 -0.001 0.000 0.281 55 E C -1.184 175.474 176.600 0.097 0.000 0.986 55 E CA -0.462 55.976 56.400 0.063 0.000 0.796 55 E CB 0.677 30.401 29.700 0.040 0.000 1.085 55 E HN 0.557 nan 8.360 nan 0.000 0.398 56 L N 6.631 127.946 121.223 0.153 0.000 2.289 56 L HA 0.460 4.800 4.340 -0.001 0.000 0.285 56 L C -1.494 175.588 176.870 0.353 0.000 1.049 56 L CA -0.219 54.720 54.840 0.166 0.000 0.804 56 L CB 0.495 42.589 42.059 0.060 0.000 1.195 56 L HN 0.661 nan 8.230 nan 0.000 0.428 57 F N 4.628 124.506 119.950 -0.120 0.000 2.493 57 F HA 0.462 4.988 4.527 -0.000 0.000 0.329 57 F C 0.099 175.788 175.800 -0.186 0.000 1.126 57 F CA -1.074 56.810 58.000 -0.194 0.000 0.937 57 F CB 2.221 41.066 39.000 -0.260 0.000 1.146 57 F HN 0.341 nan 8.300 nan 0.000 0.442 58 V N 3.060 122.908 119.914 -0.110 0.000 2.448 58 V HA 0.616 4.735 4.120 -0.001 0.000 0.295 58 V C -1.160 174.891 176.094 -0.072 0.000 1.025 58 V CA -0.925 61.311 62.300 -0.106 0.000 0.859 58 V CB 1.547 33.223 31.823 -0.244 0.000 0.988 58 V HN 0.615 nan 8.190 nan 0.000 0.431 59 L N 6.034 127.263 121.223 0.010 0.000 2.272 59 L HA 0.572 4.911 4.340 -0.001 0.000 0.289 59 L C -0.348 176.569 176.870 0.078 0.000 1.032 59 L CA -0.256 54.604 54.840 0.032 0.000 0.810 59 L CB 1.160 43.286 42.059 0.111 0.000 1.205 59 L HN 0.751 nan 8.230 nan 0.000 0.422 60 L N 6.616 127.863 121.223 0.039 0.000 2.356 60 L HA 0.377 4.717 4.340 -0.001 0.000 0.282 60 L C 0.755 177.634 176.870 0.015 0.000 1.132 60 L CA -0.414 54.436 54.840 0.017 0.000 0.923 60 L CB 0.694 42.725 42.059 -0.047 0.000 1.278 60 L HN 0.852 nan 8.230 nan 0.000 0.436 61 A N 2.076 124.917 122.820 0.034 0.000 3.030 61 A HA 0.033 4.352 4.320 -0.001 0.000 0.273 61 A C 1.302 178.895 177.584 0.015 0.000 1.841 61 A CA -0.392 51.667 52.037 0.036 0.000 1.479 61 A CB -0.518 18.510 19.000 0.046 0.000 1.048 61 A HN 0.777 nan 8.150 nan 0.000 0.612 62 D N 0.761 121.165 120.400 0.006 0.000 2.269 62 D HA -0.126 4.514 4.640 -0.001 0.000 0.208 62 D C 1.373 177.689 176.300 0.027 0.000 0.963 62 D CA 1.133 55.134 54.000 0.001 0.000 0.864 62 D CB -0.403 40.390 40.800 -0.011 0.000 0.936 62 D HN 0.279 nan 8.370 nan 0.000 0.505 63 V N 0.739 120.673 119.914 0.033 0.000 2.323 63 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 63 V C 2.820 178.950 176.094 0.061 0.000 1.041 63 V CA 1.809 64.136 62.300 0.046 0.000 1.025 63 V CB -0.795 31.049 31.823 0.035 0.000 0.656 63 V HN 0.220 nan 8.190 nan 0.000 0.451 64 Q N 0.160 119.987 119.800 0.045 0.000 2.119 64 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 64 Q C 2.179 178.208 176.000 0.048 0.000 0.972 64 Q CA 1.635 57.454 55.803 0.027 0.000 0.847 64 Q CB -0.283 28.444 28.738 -0.018 0.000 0.903 64 Q HN 0.617 nan 8.270 nan 0.000 0.433 65 A N 0.571 123.423 122.820 0.052 0.000 2.076 65 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 65 A C 1.845 179.547 177.584 0.198 0.000 1.160 65 A CA 0.960 53.047 52.037 0.084 0.000 0.653 65 A CB -0.459 18.537 19.000 -0.006 0.000 0.801 65 A HN 0.468 nan 8.150 nan 0.000 0.455 66 L N -0.146 121.184 121.223 0.178 0.000 2.492 66 L HA -0.057 4.283 4.340 -0.001 0.000 0.223 66 L C 2.631 179.706 176.870 0.341 0.000 1.132 66 L CA 1.156 56.146 54.840 0.249 0.000 0.850 66 L CB -0.499 41.668 42.059 0.180 0.000 0.966 66 L HN 0.610 nan 8.230 nan 0.000 0.454 67 T N -3.198 111.536 114.554 0.301 0.000 2.977 67 T HA -0.139 4.211 4.350 -0.001 0.000 0.271 67 T C 1.070 176.096 174.700 0.544 0.000 1.105 67 T CA 1.440 63.759 62.100 0.364 0.000 1.116 67 T CB -0.164 68.912 68.868 0.346 0.000 0.878 67 T HN 0.518 nan 8.240 nan 0.000 0.509 68 D N -1.595 119.110 120.400 0.508 0.000 2.490 68 D HA -0.002 4.637 4.640 -0.001 0.000 0.246 68 D C 0.990 177.269 176.300 -0.034 0.000 1.196 68 D CA -0.192 54.023 54.000 0.359 0.000 0.812 68 D CB -0.714 40.218 40.800 0.220 0.000 1.191 68 D HN 0.487 nan 8.370 nan 0.000 0.531 69 H N 0.465 119.608 119.070 0.122 0.000 2.487 69 H HA 0.182 4.738 4.556 -0.001 0.000 0.290 69 H C 0.634 175.926 175.328 -0.060 0.000 1.081 69 H CA -0.197 55.824 56.048 -0.045 0.000 1.116 69 H CB 0.104 29.872 29.762 0.011 0.000 1.560 69 H HN 0.180 nan 8.280 nan 0.000 0.548 70 F N 1.145 121.160 119.950 0.109 0.000 2.494 70 F HA -0.078 4.449 4.527 -0.001 0.000 0.298 70 F C 1.293 177.127 175.800 0.056 0.000 1.106 70 F CA 0.515 58.560 58.000 0.076 0.000 1.452 70 F CB -0.162 38.870 39.000 0.054 0.000 1.085 70 F HN 0.005 nan 8.300 nan 0.000 0.569 71 D N -0.081 120.035 120.400 -0.473 0.000 2.369 71 D HA 0.060 4.700 4.640 -0.001 0.000 0.211 71 D C 0.667 176.892 176.300 -0.126 0.000 1.077 71 D CA -0.088 53.731 54.000 -0.301 0.000 0.842 71 D CB -0.295 40.221 40.800 -0.473 0.000 0.947 71 D HN 0.394 nan 8.370 nan 0.000 0.509 72 R N 0.924 121.394 120.500 -0.049 0.000 2.638 72 R HA 0.185 4.525 4.340 -0.001 0.000 0.269 72 R C -2.104 174.223 176.300 0.045 0.000 1.393 72 R CA -0.932 55.179 56.100 0.018 0.000 1.531 72 R CB 1.436 31.778 30.300 0.070 0.000 1.327 72 R HN 0.044 nan 8.270 nan 0.000 0.709 73 P HA -0.143 nan 4.420 nan 0.000 0.225 73 P C 0.706 178.016 177.300 0.017 0.000 1.148 73 P CA 1.018 64.142 63.100 0.041 0.000 0.779 73 P CB 0.579 32.309 31.700 0.049 0.000 0.780 74 E N 0.260 120.467 120.200 0.010 0.000 2.076 74 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 74 E C 2.182 178.774 176.600 -0.013 0.000 0.979 74 E CA 0.729 57.128 56.400 -0.001 0.000 0.807 74 E CB -0.457 29.243 29.700 0.000 0.000 0.761 74 E HN 0.365 nan 8.360 nan 0.000 0.454 75 Q N 0.562 120.355 119.800 -0.012 0.000 2.050 75 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 75 Q C 2.177 178.134 176.000 -0.072 0.000 0.980 75 Q CA 1.706 57.488 55.803 -0.035 0.000 0.840 75 Q CB 0.160 28.886 28.738 -0.021 0.000 0.898 75 Q HN 0.080 nan 8.270 nan 0.000 0.424 76 V N 1.029 120.900 119.914 -0.073 0.000 2.295 76 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 76 V C 2.512 178.568 176.094 -0.062 0.000 1.049 76 V CA 2.257 64.504 62.300 -0.088 0.000 1.024 76 V CB -0.876 30.918 31.823 -0.048 0.000 0.648 76 V HN 0.431 nan 8.190 nan 0.000 0.447 77 R N 0.140 120.618 120.500 -0.037 0.000 2.096 77 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 77 R C 2.284 178.559 176.300 -0.042 0.000 1.139 77 R CA 1.967 58.048 56.100 -0.032 0.000 0.952 77 R CB -0.284 30.006 30.300 -0.017 0.000 0.854 77 R HN 0.429 nan 8.270 nan 0.000 0.436 78 E N 0.389 120.564 120.200 -0.042 0.000 2.150 78 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 78 E C 1.346 177.909 176.600 -0.063 0.000 0.985 78 E CA 0.762 57.136 56.400 -0.045 0.000 0.814 78 E CB -0.199 29.479 29.700 -0.037 0.000 0.752 78 E HN 0.425 nan 8.360 nan 0.000 0.466 79 N N 0.527 119.179 118.700 -0.080 0.000 2.467 79 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 79 N C 1.750 177.184 175.510 -0.126 0.000 1.106 79 N CA 0.145 53.132 53.050 -0.105 0.000 0.892 79 N CB 0.489 38.903 38.487 -0.120 0.000 0.969 79 N HN 0.040 nan 8.380 nan 0.000 0.454 80 V N 0.542 120.393 119.914 -0.106 0.000 2.358 80 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 80 V C 1.964 177.981 176.094 -0.128 0.000 1.047 80 V CA 1.291 63.521 62.300 -0.116 0.000 1.035 80 V CB -0.168 31.605 31.823 -0.083 0.000 0.658 80 V HN 0.059 nan 8.190 nan 0.000 0.452 81 L N 0.502 121.669 121.223 -0.095 0.000 2.156 81 L HA 0.175 4.515 4.340 -0.001 0.000 0.208 81 L C 2.641 179.449 176.870 -0.104 0.000 1.095 81 L CA 2.097 56.888 54.840 -0.081 0.000 0.770 81 L CB -1.318 40.712 42.059 -0.048 0.000 0.914 81 L HN 0.399 nan 8.230 nan 0.000 0.439 82 A N -0.734 122.018 122.820 -0.113 0.000 1.930 82 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 82 A C 2.271 179.742 177.584 -0.187 0.000 1.175 82 A CA 1.843 53.807 52.037 -0.122 0.000 0.627 82 A CB -0.919 18.020 19.000 -0.100 0.000 0.815 82 A HN 0.312 nan 8.150 nan 0.000 0.443 83 V N -2.365 117.394 119.914 -0.259 0.000 2.453 83 V HA -0.004 4.116 4.120 -0.001 0.000 0.247 83 V C 2.536 178.290 176.094 -0.567 0.000 1.048 83 V CA 1.590 63.638 62.300 -0.419 0.000 1.049 83 V CB -1.534 29.991 31.823 -0.496 0.000 0.672 83 V HN 0.475 nan 8.190 nan 0.000 0.457 84 A N 0.828 123.401 122.820 -0.412 0.000 1.908 84 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 84 A C 2.338 179.826 177.584 -0.161 0.000 1.181 84 A CA 2.122 54.016 52.037 -0.239 0.000 0.627 84 A CB -0.692 18.284 19.000 -0.040 0.000 0.818 84 A HN 0.537 nan 8.150 nan 0.000 0.445 85 L N -0.374 120.745 121.223 -0.174 0.000 2.083 85 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 85 L C 1.619 178.380 176.870 -0.181 0.000 1.083 85 L CA 2.405 57.136 54.840 -0.181 0.000 0.752 85 L CB -0.895 41.102 42.059 -0.103 0.000 0.899 85 L HN 0.377 nan 8.230 nan 0.000 0.433 86 D N -0.750 119.545 120.400 -0.175 0.000 2.117 86 D HA -0.227 4.413 4.640 -0.001 0.000 0.198 86 D C 2.115 178.405 176.300 -0.017 0.000 0.982 86 D CA 1.313 55.244 54.000 -0.116 0.000 0.828 86 D CB -0.253 40.457 40.800 -0.151 0.000 0.967 86 D HN 0.474 nan 8.370 nan 0.000 0.464 87 Y N 0.962 121.199 120.300 -0.106 0.000 2.128 87 Y HA -0.183 4.366 4.550 -0.000 0.000 0.284 87 Y C 2.642 178.425 175.900 -0.196 0.000 1.154 87 Y CA 0.236 58.283 58.100 -0.088 0.000 1.149 87 Y CB -0.129 38.354 38.460 0.038 0.000 0.976 87 Y HN -0.069 nan 8.280 nan 0.000 0.505 88 L N -0.422 120.681 121.223 -0.200 0.000 1.994 88 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 88 L C 2.839 179.562 176.870 -0.246 0.000 1.071 88 L CA 1.039 55.583 54.840 -0.493 0.000 0.745 88 L CB -0.926 40.471 42.059 -1.103 0.000 0.892 88 L HN 0.182 nan 8.230 nan 0.000 0.431 89 A N 0.177 122.900 122.820 -0.161 0.000 1.948 89 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 89 A C 2.511 180.084 177.584 -0.019 0.000 1.177 89 A CA 1.910 53.925 52.037 -0.036 0.000 0.636 89 A CB -0.740 18.244 19.000 -0.026 0.000 0.815 89 A HN 0.436 nan 8.150 nan 0.000 0.449 90 A N -2.132 120.677 122.820 -0.018 0.000 1.969 90 A HA 0.322 4.641 4.320 -0.001 0.000 0.218 90 A C 1.953 179.532 177.584 -0.007 0.000 1.169 90 A CA 1.882 53.921 52.037 0.003 0.000 0.635 90 A CB -0.686 18.333 19.000 0.031 0.000 0.810 90 A HN 1.891 nan 8.150 nan 0.000 0.445 91 G N -2.936 105.845 108.800 -0.031 0.000 2.198 91 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.156 91 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.156 91 G C -0.222 174.647 174.900 -0.051 0.000 1.012 91 G CA -0.096 44.986 45.100 -0.029 0.000 0.692 91 G HN 0.340 nan 8.290 nan 0.000 0.492 92 L N 2.288 123.463 121.223 -0.079 0.000 2.462 92 L HA 0.422 4.761 4.340 -0.001 0.000 0.272 92 L C 0.182 176.973 176.870 -0.132 0.000 1.166 92 L CA -0.392 54.400 54.840 -0.081 0.000 0.880 92 L CB 0.918 42.942 42.059 -0.058 0.000 1.142 92 L HN 0.205 nan 8.230 nan 0.000 0.473 93 D N 6.514 126.880 120.400 -0.057 0.000 2.295 93 D HA 0.179 4.819 4.640 -0.001 0.000 0.248 93 D C -1.777 174.524 176.300 0.001 0.000 1.154 93 D CA -1.809 52.165 54.000 -0.044 0.000 0.857 93 D CB 1.871 42.669 40.800 -0.002 0.000 1.117 93 D HN 0.312 nan 8.370 nan 0.000 0.468 94 P HA -0.108 nan 4.420 nan 0.000 0.221 94 P C 0.811 178.204 177.300 0.155 0.000 1.145 94 P CA 0.925 64.110 63.100 0.140 0.000 0.795 94 P CB 0.385 32.122 31.700 0.061 0.000 0.775 95 Q N -1.446 118.402 119.800 0.079 0.000 2.360 95 Q HA 0.090 4.430 4.340 -0.001 0.000 0.202 95 Q C 1.375 177.406 176.000 0.052 0.000 0.915 95 Q CA 0.776 56.615 55.803 0.060 0.000 0.943 95 Q CB 0.361 29.124 28.738 0.041 0.000 1.064 95 Q HN 0.218 nan 8.270 nan 0.000 0.511 96 K N -0.402 120.034 120.400 0.060 0.000 2.380 96 K HA 0.059 4.378 4.320 -0.001 0.000 0.200 96 K C 0.644 177.280 176.600 0.059 0.000 1.201 96 K CA 0.641 56.958 56.287 0.051 0.000 0.916 96 K CB 0.681 33.202 32.500 0.036 0.000 1.187 96 K HN 0.121 nan 8.250 nan 0.000 0.498 97 T N -0.214 114.392 114.554 0.086 0.000 2.824 97 T HA 0.306 4.655 4.350 -0.001 0.000 0.280 97 T C -0.359 174.326 174.700 -0.025 0.000 0.995 97 T CA -0.633 61.504 62.100 0.060 0.000 1.009 97 T CB 1.370 70.286 68.868 0.079 0.000 0.955 97 T HN -0.045 nan 8.240 nan 0.000 0.452 98 T N 4.310 118.728 114.554 -0.225 0.000 2.782 98 T HA 0.271 4.621 4.350 -0.001 0.000 0.298 98 T C 0.206 174.562 174.700 -0.574 0.000 0.944 98 T CA -0.442 61.341 62.100 -0.529 0.000 1.001 98 T CB -0.838 67.356 68.868 -1.123 0.000 0.932 98 T HN 0.868 nan 8.240 nan 0.000 0.524 99 C N 6.170 125.090 119.300 -0.632 0.000 2.285 99 C HA 0.766 5.226 4.460 -0.001 0.000 0.335 99 C C 0.322 175.014 174.990 -0.497 0.000 1.267 99 C CA -0.525 58.129 59.018 -0.607 0.000 1.762 99 C CB -1.327 25.764 27.740 -1.082 0.000 2.365 99 C HN 0.777 nan 8.230 nan 0.000 0.527 100 V N 7.295 126.993 119.914 -0.360 0.000 2.735 100 V HA 0.757 4.877 4.120 -0.001 0.000 0.310 100 V C -0.766 175.244 176.094 -0.140 0.000 1.061 100 V CA -0.366 61.768 62.300 -0.278 0.000 0.913 100 V CB 2.054 33.666 31.823 -0.352 0.000 1.005 100 V HN 0.665 nan 8.190 nan 0.000 0.428 101 V N 6.051 125.906 119.914 -0.098 0.000 2.385 101 V HA 0.246 4.366 4.120 -0.001 0.000 0.269 101 V C 1.379 177.476 176.094 0.005 0.000 1.043 101 V CA 0.368 62.639 62.300 -0.047 0.000 0.906 101 V CB 0.713 32.504 31.823 -0.054 0.000 0.995 101 V HN 1.132 nan 8.190 nan 0.000 0.467 102 Q N 3.012 122.833 119.800 0.034 0.000 2.112 102 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 102 Q C 2.182 178.206 176.000 0.039 0.000 0.987 102 Q CA 2.330 58.174 55.803 0.068 0.000 0.858 102 Q CB 0.045 28.822 28.738 0.065 0.000 0.905 102 Q HN 0.833 nan 8.270 nan 0.000 0.420 103 S N -0.133 115.578 115.700 0.018 0.000 2.374 103 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 103 S C 1.634 176.238 174.600 0.006 0.000 1.037 103 S CA 1.148 59.353 58.200 0.010 0.000 1.024 103 S CB -0.267 62.935 63.200 0.003 0.000 0.861 103 S HN 0.571 nan 8.310 nan 0.000 0.456 104 A N 0.146 122.969 122.820 0.005 0.000 2.252 104 A HA 0.300 4.619 4.320 -0.001 0.000 0.207 104 A C 0.677 178.269 177.584 0.014 0.000 1.194 104 A CA 0.199 52.237 52.037 0.002 0.000 0.809 104 A CB -0.028 18.965 19.000 -0.011 0.000 0.814 104 A HN 0.335 nan 8.150 nan 0.000 0.482 105 V N 0.933 120.863 119.914 0.027 0.000 2.465 105 V HA 0.305 4.424 4.120 -0.001 0.000 0.263 105 V C -2.071 174.019 176.094 -0.007 0.000 0.981 105 V CA -1.494 60.826 62.300 0.032 0.000 0.838 105 V CB 1.652 33.535 31.823 0.101 0.000 1.068 105 V HN 0.243 nan 8.190 nan 0.000 0.458 106 P HA -0.126 nan 4.420 nan 0.000 0.226 106 P C 0.997 178.245 177.300 -0.087 0.000 1.146 106 P CA 1.014 64.085 63.100 -0.048 0.000 0.773 106 P CB 0.622 32.302 31.700 -0.035 0.000 0.772 107 E N 0.243 120.391 120.200 -0.087 0.000 2.118 107 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 107 E C 2.163 178.641 176.600 -0.204 0.000 0.992 107 E CA 0.959 57.280 56.400 -0.131 0.000 0.804 107 E CB -1.059 28.574 29.700 -0.112 0.000 0.741 107 E HN 0.292 nan 8.360 nan 0.000 0.458 108 L N 0.015 121.121 121.223 -0.196 0.000 2.012 108 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 108 L C 2.463 179.188 176.870 -0.243 0.000 1.073 108 L CA 1.315 56.010 54.840 -0.242 0.000 0.748 108 L CB -0.804 41.153 42.059 -0.170 0.000 0.891 108 L HN 0.157 nan 8.230 nan 0.000 0.431 109 A N -0.011 122.702 122.820 -0.178 0.000 1.883 109 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 109 A C 2.306 179.726 177.584 -0.273 0.000 1.186 109 A CA 2.080 54.013 52.037 -0.173 0.000 0.624 109 A CB -0.708 18.223 19.000 -0.115 0.000 0.822 109 A HN 0.509 nan 8.150 nan 0.000 0.444 110 E N -0.838 119.183 120.200 -0.297 0.000 2.118 110 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 110 E C 1.849 178.003 176.600 -0.743 0.000 0.992 110 E CA 1.479 57.605 56.400 -0.457 0.000 0.804 110 E CB -0.159 29.353 29.700 -0.312 0.000 0.741 110 E HN 0.469 nan 8.360 nan 0.000 0.458 111 L N 0.663 121.545 121.223 -0.568 0.000 2.131 111 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 111 L C 2.611 179.042 176.870 -0.730 0.000 1.087 111 L CA 2.233 56.650 54.840 -0.704 0.000 0.767 111 L CB -0.772 40.848 42.059 -0.731 0.000 0.917 111 L HN 0.266 nan 8.230 nan 0.000 0.441 112 T N -3.414 110.853 114.554 -0.478 0.000 2.746 112 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 112 T C 1.977 176.601 174.700 -0.126 0.000 1.039 112 T CA 1.697 63.650 62.100 -0.246 0.000 1.142 112 T CB -1.195 67.603 68.868 -0.117 0.000 0.866 112 T HN 0.172 nan 8.240 nan 0.000 0.444 113 V N 0.177 119.957 119.914 -0.224 0.000 2.490 113 V HA -0.092 4.028 4.120 -0.001 0.000 0.250 113 V C 2.104 178.232 176.094 0.058 0.000 1.061 113 V CA 1.432 63.669 62.300 -0.106 0.000 1.064 113 V CB -0.864 30.859 31.823 -0.166 0.000 0.670 113 V HN 0.775 nan 8.190 nan 0.000 0.461 114 Y N -1.941 118.389 120.300 0.051 0.000 2.395 114 Y HA -0.035 4.515 4.550 -0.001 0.000 0.293 114 Y C 2.278 178.408 175.900 0.383 0.000 1.123 114 Y CA 0.834 59.038 58.100 0.173 0.000 1.227 114 Y CB -0.183 38.373 38.460 0.159 0.000 1.012 114 Y HN 0.278 nan 8.280 nan 0.000 0.552 115 F N 0.080 120.164 119.950 0.223 0.000 2.325 115 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 115 F C 1.961 177.834 175.800 0.122 0.000 1.090 115 F CA 0.652 58.752 58.000 0.166 0.000 1.392 115 F CB -0.991 38.051 39.000 0.070 0.000 1.053 115 F HN 0.054 nan 8.300 nan 0.000 0.521 116 L N -0.342 121.059 121.223 0.296 0.000 2.187 116 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 116 L C 1.525 178.493 176.870 0.163 0.000 1.100 116 L CA 1.413 56.362 54.840 0.183 0.000 0.765 116 L CB -0.739 41.403 42.059 0.137 0.000 0.904 116 L HN 0.219 nan 8.230 nan 0.000 0.437 117 N N -0.448 118.373 118.700 0.202 0.000 2.463 117 N HA -0.015 4.725 4.740 -0.001 0.000 0.181 117 N C 1.407 176.993 175.510 0.126 0.000 1.078 117 N CA 0.302 53.448 53.050 0.160 0.000 0.902 117 N CB 0.184 38.786 38.487 0.192 0.000 0.970 117 N HN 0.320 nan 8.380 nan 0.000 0.451 118 L N 0.404 121.710 121.223 0.138 0.000 2.592 118 L HA 0.259 4.599 4.340 -0.001 0.000 0.227 118 L C 0.084 176.974 176.870 0.034 0.000 1.127 118 L CA -0.054 54.826 54.840 0.066 0.000 0.884 118 L CB 0.401 42.489 42.059 0.048 0.000 1.065 118 L HN 0.001 nan 8.230 nan 0.000 0.457 119 V N -1.072 118.876 119.914 0.056 0.000 2.841 119 V HA 0.404 4.524 4.120 -0.001 0.000 0.310 119 V C -0.369 175.761 176.094 0.060 0.000 1.090 119 V CA -0.350 61.983 62.300 0.055 0.000 0.930 119 V CB 2.575 34.416 31.823 0.031 0.000 1.014 119 V HN 0.011 nan 8.190 nan 0.000 0.425 120 T N 3.819 118.407 114.554 0.057 0.000 2.909 120 T HA 0.358 4.708 4.350 -0.001 0.000 0.286 120 T C 1.020 175.753 174.700 0.055 0.000 1.002 120 T CA 0.169 62.278 62.100 0.015 0.000 1.074 120 T CB 1.542 70.346 68.868 -0.107 0.000 0.984 120 T HN 0.560 nan 8.240 nan 0.000 0.495 121 V N 3.835 123.804 119.914 0.092 0.000 2.392 121 V HA -0.118 4.001 4.120 -0.001 0.000 0.249 121 V C 2.758 178.967 176.094 0.192 0.000 1.059 121 V CA 2.272 64.702 62.300 0.215 0.000 1.051 121 V CB -0.848 31.081 31.823 0.177 0.000 0.658 121 V HN 1.001 nan 8.190 nan 0.000 0.455 122 S N -0.569 115.167 115.700 0.060 0.000 2.353 122 S HA -0.294 4.176 4.470 -0.001 0.000 0.222 122 S C 1.925 176.563 174.600 0.064 0.000 1.035 122 S CA 2.199 60.413 58.200 0.023 0.000 1.025 122 S CB -0.479 62.658 63.200 -0.105 0.000 0.902 122 S HN 0.790 nan 8.310 nan 0.000 0.440 123 H N -0.056 119.026 119.070 0.021 0.000 2.491 123 H HA 0.117 4.673 4.556 -0.000 0.000 0.290 123 H C 1.995 177.280 175.328 -0.071 0.000 1.050 123 H CA 1.120 57.156 56.048 -0.021 0.000 1.309 123 H CB 0.006 29.748 29.762 -0.033 0.000 1.392 123 H HN 0.303 nan 8.280 nan 0.000 0.554 124 L N 0.081 121.315 121.223 0.018 0.000 2.240 124 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 124 L C 2.573 179.241 176.870 -0.337 0.000 1.106 124 L CA 0.605 55.298 54.840 -0.246 0.000 0.793 124 L CB -0.100 41.720 42.059 -0.398 0.000 0.927 124 L HN 0.210 nan 8.230 nan 0.000 0.446 125 R N 0.108 120.608 120.500 -0.000 0.000 2.153 125 R HA -0.113 4.226 4.340 -0.001 0.000 0.218 125 R C 1.917 178.274 176.300 0.095 0.000 1.072 125 R CA 0.882 57.095 56.100 0.189 0.000 0.990 125 R CB 0.120 30.630 30.300 0.349 0.000 0.889 125 R HN 0.455 nan 8.270 nan 0.000 0.452 126 Q N 0.283 120.118 119.800 0.059 0.000 2.432 126 Q HA -0.012 4.327 4.340 -0.001 0.000 0.205 126 Q C 0.144 176.145 176.000 0.002 0.000 0.945 126 Q CA -0.095 55.736 55.803 0.048 0.000 0.924 126 Q CB -0.049 28.733 28.738 0.074 0.000 1.016 126 Q HN 0.185 nan 8.270 nan 0.000 0.503 127 N N 2.740 121.411 118.700 -0.049 0.000 2.386 127 N HA -0.055 4.685 4.740 -0.001 0.000 0.273 127 N C -1.686 173.806 175.510 -0.031 0.000 1.331 127 N CA -0.682 52.321 53.050 -0.079 0.000 0.891 127 N CB 0.981 39.367 38.487 -0.169 0.000 1.139 127 N HN 0.046 nan 8.380 nan 0.000 0.487 128 P HA -0.104 nan 4.420 nan 0.000 0.221 128 P C 1.219 178.538 177.300 0.031 0.000 1.150 128 P CA 1.044 64.153 63.100 0.015 0.000 0.800 128 P CB 0.243 31.948 31.700 0.009 0.000 0.787 129 T N -0.212 114.352 114.554 0.017 0.000 2.851 129 T HA -0.050 4.299 4.350 -0.001 0.000 0.262 129 T C 1.824 176.580 174.700 0.093 0.000 1.043 129 T CA 1.556 63.686 62.100 0.049 0.000 1.140 129 T CB -0.860 68.031 68.868 0.039 0.000 0.872 129 T HN -0.065 nan 8.240 nan 0.000 0.446 130 V N -0.425 119.519 119.914 0.049 0.000 2.548 130 V HA 0.120 4.239 4.120 -0.001 0.000 0.249 130 V C 2.429 178.656 176.094 0.222 0.000 1.055 130 V CA 1.868 64.246 62.300 0.130 0.000 1.065 130 V CB -0.885 30.894 31.823 -0.073 0.000 0.681 130 V HN 0.372 nan 8.190 nan 0.000 0.462 131 K N 0.762 121.244 120.400 0.136 0.000 2.057 131 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 131 K C 2.269 178.957 176.600 0.147 0.000 1.049 131 K CA 1.600 57.979 56.287 0.152 0.000 0.931 131 K CB -0.470 32.090 32.500 0.101 0.000 0.714 131 K HN 0.600 nan 8.250 nan 0.000 0.440 132 A N 1.054 123.947 122.820 0.122 0.000 1.930 132 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 132 A C 1.760 179.415 177.584 0.118 0.000 1.175 132 A CA 1.465 53.563 52.037 0.101 0.000 0.627 132 A CB -0.322 18.727 19.000 0.081 0.000 0.815 132 A HN 0.395 nan 8.150 nan 0.000 0.443 133 E N -0.332 119.982 120.200 0.189 0.000 2.072 133 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 133 E C 1.795 178.465 176.600 0.116 0.000 0.985 133 E CA 1.025 57.551 56.400 0.210 0.000 0.801 133 E CB -0.244 29.723 29.700 0.445 0.000 0.750 133 E HN 0.669 nan 8.360 nan 0.000 0.452 134 I N 1.173 121.877 120.570 0.224 0.000 2.361 134 I HA -0.270 3.900 4.170 -0.001 0.000 0.251 134 I C 2.458 178.594 176.117 0.031 0.000 1.133 134 I CA 0.753 62.146 61.300 0.156 0.000 1.413 134 I CB -0.208 37.994 38.000 0.335 0.000 1.073 134 I HN 0.100 nan 8.210 nan 0.000 0.424 135 A N 1.188 124.046 122.820 0.062 0.000 1.858 135 A HA -0.276 4.044 4.320 -0.001 0.000 0.216 135 A C 2.189 179.756 177.584 -0.028 0.000 1.190 135 A CA 1.980 54.034 52.037 0.028 0.000 0.617 135 A CB -0.737 18.291 19.000 0.047 0.000 0.827 135 A HN 0.562 nan 8.150 nan 0.000 0.443 136 Q N -0.647 119.133 119.800 -0.034 0.000 2.291 136 Q HA -0.031 4.309 4.340 -0.001 0.000 0.205 136 Q C 1.479 177.393 176.000 -0.144 0.000 0.970 136 Q CA 1.934 57.702 55.803 -0.060 0.000 0.876 136 Q CB -0.294 28.429 28.738 -0.024 0.000 0.935 136 Q HN 0.417 nan 8.270 nan 0.000 0.455 137 K N 0.180 120.423 120.400 -0.261 0.000 2.366 137 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 137 K C 1.042 177.373 176.600 -0.448 0.000 1.044 137 K CA 0.867 56.841 56.287 -0.522 0.000 0.973 137 K CB -0.243 31.579 32.500 -1.129 0.000 0.767 137 K HN 0.478 nan 8.250 nan 0.000 0.475 138 G N -0.143 108.511 108.800 -0.243 0.000 2.168 138 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.257 138 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.257 138 G C 0.579 175.468 174.900 -0.019 0.000 0.997 138 G CA 0.668 45.706 45.100 -0.104 0.000 0.708 138 G HN 0.193 nan 8.290 nan 0.000 0.520 139 Y N 0.224 120.505 120.300 -0.032 0.000 2.081 139 Y HA 0.170 4.720 4.550 -0.001 0.000 0.280 139 Y C 2.730 178.627 175.900 -0.004 0.000 1.163 139 Y CA 2.227 60.311 58.100 -0.027 0.000 1.135 139 Y CB -0.872 37.565 38.460 -0.039 0.000 0.970 139 Y HN 1.318 nan 8.280 nan 0.000 0.498 140 G N -0.581 108.328 108.800 0.181 0.000 2.833 140 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 140 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 140 G C 0.987 175.947 174.900 0.100 0.000 1.412 140 G CA 0.322 45.486 45.100 0.107 0.000 0.986 140 G HN 0.328 nan 8.290 nan 0.000 0.556 141 E N 0.550 120.784 120.200 0.058 0.000 2.465 141 E HA 0.171 4.520 4.350 -0.001 0.000 0.209 141 E C 1.438 178.027 176.600 -0.019 0.000 0.951 141 E CA -0.365 56.046 56.400 0.018 0.000 0.997 141 E CB 0.469 30.168 29.700 -0.002 0.000 1.025 141 E HN 0.349 nan 8.360 nan 0.000 0.500 142 R N 1.817 122.315 120.500 -0.003 0.000 4.980 142 R HA 0.089 4.429 4.340 -0.001 0.000 0.190 142 R C -0.532 175.673 176.300 -0.157 0.000 2.095 142 R CA 0.004 56.073 56.100 -0.052 0.000 1.717 142 R CB -0.298 29.996 30.300 -0.010 0.000 1.337 142 R HN -0.085 nan 8.270 nan 0.000 0.820 143 V N 3.544 123.363 119.914 -0.159 0.000 2.461 143 V HA 0.150 4.270 4.120 -0.001 0.000 0.275 143 V C -1.425 174.526 176.094 -0.239 0.000 1.047 143 V CA -1.776 60.361 62.300 -0.272 0.000 0.955 143 V CB 1.179 33.012 31.823 0.018 0.000 0.988 143 V HN 0.341 nan 8.190 nan 0.000 0.471 144 P HA 0.139 nan 4.420 nan 0.000 0.271 144 P C 0.665 177.951 177.300 -0.023 0.000 1.226 144 P CA -0.006 62.967 63.100 -0.212 0.000 0.765 144 P CB 1.309 32.843 31.700 -0.277 0.000 0.835 145 A N 5.074 127.870 122.820 -0.041 0.000 1.896 145 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 145 A C 2.375 180.052 177.584 0.155 0.000 1.206 145 A CA 2.507 54.577 52.037 0.056 0.000 0.647 145 A CB -1.941 17.060 19.000 0.001 0.000 0.828 145 A HN 0.625 nan 8.150 nan 0.000 0.455 146 G N -1.840 107.012 108.800 0.087 0.000 2.503 146 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.221 146 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.221 146 G C 1.481 176.525 174.900 0.241 0.000 1.131 146 G CA 1.315 46.493 45.100 0.129 0.000 0.756 146 G HN 0.543 nan 8.290 nan 0.000 0.572 147 F N 0.116 120.168 119.950 0.169 0.000 2.163 147 F HA 0.149 4.675 4.527 -0.001 0.000 0.297 147 F C 2.186 178.199 175.800 0.355 0.000 1.094 147 F CA 1.112 59.289 58.000 0.295 0.000 1.290 147 F CB -0.210 38.950 39.000 0.266 0.000 1.017 147 F HN 0.141 nan 8.300 nan 0.000 0.483 148 F N 0.581 120.701 119.950 0.283 0.000 2.161 148 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 148 F C 1.949 177.752 175.800 0.005 0.000 1.089 148 F CA 1.757 59.850 58.000 0.156 0.000 1.282 148 F CB -0.240 38.835 39.000 0.126 0.000 1.010 148 F HN -0.113 nan 8.300 nan 0.000 0.485 149 V N -0.998 118.957 119.914 0.067 0.000 3.421 149 V HA 0.032 4.151 4.120 -0.001 0.000 0.316 149 V C 1.495 177.541 176.094 -0.081 0.000 1.347 149 V CA 0.259 62.517 62.300 -0.069 0.000 1.183 149 V CB -1.891 29.978 31.823 0.076 0.000 1.092 149 V HN 0.571 nan 8.190 nan 0.000 0.433 150 Y N 0.564 120.769 120.300 -0.158 0.000 2.333 150 Y HA 0.170 4.720 4.550 -0.001 0.000 0.290 150 Y C -0.524 175.302 175.900 -0.123 0.000 1.144 150 Y CA 0.931 58.944 58.100 -0.145 0.000 1.228 150 Y CB -1.797 36.526 38.460 -0.228 0.000 0.985 150 Y HN 0.351 nan 8.280 nan 0.000 0.542 151 P HA -0.209 nan 4.420 nan 0.000 0.218 151 P C 2.047 179.259 177.300 -0.147 0.000 1.148 151 P CA 2.178 65.003 63.100 -0.458 0.000 0.822 151 P CB -0.121 31.275 31.700 -0.506 0.000 0.784 152 V N -1.880 117.981 119.914 -0.087 0.000 2.591 152 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 152 V C 2.236 178.396 176.094 0.111 0.000 1.053 152 V CA 2.158 64.484 62.300 0.043 0.000 1.068 152 V CB -1.678 30.193 31.823 0.079 0.000 0.689 152 V HN 0.180 nan 8.190 nan 0.000 0.462 153 S N -0.654 115.089 115.700 0.072 0.000 2.423 153 S HA -0.246 4.224 4.470 -0.001 0.000 0.231 153 S C 2.052 176.696 174.600 0.073 0.000 1.014 153 S CA 1.657 59.892 58.200 0.059 0.000 0.965 153 S CB -0.608 62.633 63.200 0.069 0.000 0.785 153 S HN 0.743 nan 8.310 nan 0.000 0.495 154 Q N 0.621 120.481 119.800 0.101 0.000 2.123 154 Q HA 0.094 4.433 4.340 -0.001 0.000 0.199 154 Q C 2.562 178.616 176.000 0.090 0.000 0.966 154 Q CA 1.210 57.076 55.803 0.105 0.000 0.845 154 Q CB -0.448 28.363 28.738 0.123 0.000 0.907 154 Q HN 0.787 nan 8.270 nan 0.000 0.439 155 A N 0.763 123.646 122.820 0.105 0.000 1.933 155 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 155 A C 2.201 179.949 177.584 0.274 0.000 1.175 155 A CA 1.552 53.679 52.037 0.150 0.000 0.628 155 A CB -0.593 18.482 19.000 0.126 0.000 0.814 155 A HN 0.421 nan 8.150 nan 0.000 0.444 156 A N 0.104 123.049 122.820 0.208 0.000 1.930 156 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 156 A C 1.742 179.249 177.584 -0.129 0.000 1.175 156 A CA 1.722 53.719 52.037 -0.067 0.000 0.627 156 A CB -0.491 18.342 19.000 -0.278 0.000 0.815 156 A HN 0.473 nan 8.150 nan 0.000 0.443 157 D N 0.532 120.896 120.400 -0.060 0.000 2.092 157 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 157 D C 1.989 178.249 176.300 -0.067 0.000 0.994 157 D CA 1.350 55.299 54.000 -0.084 0.000 0.828 157 D CB -0.402 40.455 40.800 0.094 0.000 0.963 157 D HN 0.348 nan 8.370 nan 0.000 0.450 158 I N 1.537 122.132 120.570 0.042 0.000 2.091 158 I HA -0.278 3.892 4.170 -0.001 0.000 0.239 158 I C 2.581 178.702 176.117 0.006 0.000 1.061 158 I CA 1.216 62.552 61.300 0.059 0.000 1.317 158 I CB -1.535 36.497 38.000 0.052 0.000 1.031 158 I HN -0.086 nan 8.210 nan 0.000 0.401 159 A N 0.853 123.673 122.820 -0.001 0.000 1.877 159 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 159 A C 2.596 180.110 177.584 -0.118 0.000 1.186 159 A CA 2.223 54.247 52.037 -0.022 0.000 0.620 159 A CB -0.938 18.117 19.000 0.092 0.000 0.822 159 A HN 0.455 nan 8.150 nan 0.000 0.443 160 A N -1.040 121.633 122.820 -0.245 0.000 1.908 160 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 160 A C 1.919 179.307 177.584 -0.326 0.000 1.181 160 A CA 1.515 53.334 52.037 -0.364 0.000 0.627 160 A CB -0.818 17.840 19.000 -0.569 0.000 0.818 160 A HN 0.546 nan 8.150 nan 0.000 0.445 161 F N -0.287 119.657 119.950 -0.011 0.000 2.811 161 F HA 0.273 4.799 4.527 -0.001 0.000 0.301 161 F C 1.745 177.477 175.800 -0.114 0.000 1.151 161 F CA 0.420 58.413 58.000 -0.011 0.000 1.412 161 F CB -0.049 38.977 39.000 0.044 0.000 1.113 161 F HN 0.372 nan 8.300 nan 0.000 0.579 162 G N 1.630 110.436 108.800 0.011 0.000 2.350 162 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.298 162 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.298 162 G C 0.036 174.897 174.900 -0.065 0.000 1.037 162 G CA -0.018 45.064 45.100 -0.030 0.000 1.074 162 G HN 0.607 nan 8.290 nan 0.000 0.511 163 A N -0.092 122.701 122.820 -0.045 0.000 2.331 163 A HA 0.817 5.137 4.320 -0.001 0.000 0.283 163 A C 1.364 178.919 177.584 -0.049 0.000 1.142 163 A CA 0.784 52.777 52.037 -0.074 0.000 0.812 163 A CB 0.694 19.678 19.000 -0.027 0.000 1.074 163 A HN 1.477 nan 8.150 nan 0.000 0.497 164 T N 0.035 114.554 114.554 -0.057 0.000 3.010 164 T HA 0.397 4.746 4.350 -0.001 0.000 0.257 164 T C 0.162 174.844 174.700 -0.031 0.000 1.020 164 T CA 0.095 62.172 62.100 -0.038 0.000 0.938 164 T CB -0.177 68.668 68.868 -0.038 0.000 1.049 164 T HN 0.383 nan 8.240 nan 0.000 0.522 165 L N 2.483 123.686 121.223 -0.033 0.000 2.438 165 L HA 0.680 5.019 4.340 -0.001 0.000 0.270 165 L C -1.465 175.396 176.870 -0.015 0.000 0.972 165 L CA -1.289 53.538 54.840 -0.023 0.000 0.831 165 L CB 2.481 44.525 42.059 -0.025 0.000 1.273 165 L HN 0.187 nan 8.230 nan 0.000 0.405 166 V N 2.034 121.944 119.914 -0.006 0.000 2.482 166 V HA 0.573 4.692 4.120 -0.001 0.000 0.295 166 V C -2.715 173.382 176.094 0.004 0.000 1.026 166 V CA -2.327 59.976 62.300 0.004 0.000 0.856 166 V CB 1.444 33.275 31.823 0.013 0.000 1.001 166 V HN 0.532 nan 8.190 nan 0.000 0.424 167 P HA 0.350 nan 4.420 nan 0.000 0.267 167 P C -0.651 176.656 177.300 0.011 0.000 1.209 167 P CA 0.324 63.427 63.100 0.005 0.000 0.763 167 P CB 1.262 32.964 31.700 0.003 0.000 0.816 168 V N 3.612 123.531 119.914 0.008 0.000 2.932 168 V HA 0.732 4.852 4.120 -0.001 0.000 0.307 168 V C -0.075 176.024 176.094 0.009 0.000 1.147 168 V CA -0.534 61.774 62.300 0.012 0.000 0.951 168 V CB 2.401 34.229 31.823 0.009 0.000 1.031 168 V HN 0.636 nan 8.190 nan 0.000 0.426 169 G N 2.403 111.211 108.800 0.014 0.000 2.412 169 G HA2 0.411 4.371 3.960 -0.001 0.000 0.318 169 G HA3 0.411 4.371 3.960 -0.001 0.000 0.318 169 G C 0.552 175.459 174.900 0.011 0.000 1.146 169 G CA 0.226 45.333 45.100 0.011 0.000 0.882 169 G HN 0.901 nan 8.290 nan 0.000 0.501 170 D N 0.361 120.765 120.400 0.007 0.000 2.389 170 D HA -0.129 4.510 4.640 -0.001 0.000 0.221 170 D C 0.793 177.099 176.300 0.010 0.000 0.974 170 D CA 0.708 54.711 54.000 0.005 0.000 0.923 170 D CB 0.163 40.965 40.800 0.003 0.000 0.892 170 D HN 0.346 nan 8.370 nan 0.000 0.518 171 D N -0.140 120.270 120.400 0.018 0.000 2.347 171 D HA -0.031 4.609 4.640 -0.001 0.000 0.213 171 D C 1.031 177.349 176.300 0.030 0.000 0.985 171 D CA 0.497 54.513 54.000 0.027 0.000 0.879 171 D CB 0.377 41.199 40.800 0.037 0.000 0.919 171 D HN 0.258 nan 8.370 nan 0.000 0.526 172 Q N -0.304 119.511 119.800 0.026 0.000 2.247 172 Q HA 0.239 4.579 4.340 -0.001 0.000 0.211 172 Q C 2.011 178.014 176.000 0.005 0.000 0.861 172 Q CA -0.117 55.703 55.803 0.028 0.000 0.949 172 Q CB 0.413 29.177 28.738 0.043 0.000 1.115 172 Q HN 0.170 nan 8.270 nan 0.000 0.507 173 L N 1.670 122.892 121.223 -0.001 0.000 2.129 173 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 173 L C -0.645 176.207 176.870 -0.030 0.000 1.087 173 L CA 1.295 56.127 54.840 -0.014 0.000 0.757 173 L CB -1.092 40.959 42.059 -0.014 0.000 0.896 173 L HN 0.235 nan 8.230 nan 0.000 0.434 174 P HA -0.198 nan 4.420 nan 0.000 0.222 174 P C 1.727 178.980 177.300 -0.078 0.000 1.153 174 P CA 1.194 64.259 63.100 -0.058 0.000 0.798 174 P CB -0.069 31.597 31.700 -0.057 0.000 0.796 175 M N 0.149 119.709 119.600 -0.067 0.000 2.077 175 M HA -0.085 4.394 4.480 -0.001 0.000 0.261 175 M C 1.993 178.260 176.300 -0.056 0.000 1.070 175 M CA 1.458 56.710 55.300 -0.080 0.000 1.125 175 M CB -1.643 30.933 32.600 -0.041 0.000 1.339 175 M HN -0.119 nan 8.290 nan 0.000 0.409 176 L N 0.662 121.866 121.223 -0.032 0.000 1.989 176 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 176 L C 2.164 179.006 176.870 -0.046 0.000 1.071 176 L CA 2.602 57.426 54.840 -0.027 0.000 0.749 176 L CB -1.176 40.873 42.059 -0.016 0.000 0.890 176 L HN 0.405 nan 8.230 nan 0.000 0.431 177 E N 0.035 120.203 120.200 -0.053 0.000 2.118 177 E HA -0.326 4.024 4.350 -0.001 0.000 0.195 177 E C 2.234 178.782 176.600 -0.085 0.000 0.992 177 E CA 1.964 58.325 56.400 -0.065 0.000 0.804 177 E CB -0.238 29.422 29.700 -0.067 0.000 0.741 177 E HN 0.605 nan 8.360 nan 0.000 0.458 178 Q N -0.682 119.060 119.800 -0.097 0.000 2.084 178 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 178 Q C 1.916 177.848 176.000 -0.114 0.000 0.978 178 Q CA 2.231 57.965 55.803 -0.115 0.000 0.844 178 Q CB -0.211 28.451 28.738 -0.127 0.000 0.898 178 Q HN 0.328 nan 8.270 nan 0.000 0.426 179 T N 0.906 115.404 114.554 -0.093 0.000 2.665 179 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 179 T C 1.677 176.312 174.700 -0.108 0.000 1.035 179 T CA 1.412 63.457 62.100 -0.091 0.000 1.151 179 T CB -0.178 68.663 68.868 -0.043 0.000 0.862 179 T HN 0.307 nan 8.240 nan 0.000 0.438 180 R N 1.178 121.628 120.500 -0.083 0.000 2.091 180 R HA -0.058 4.282 4.340 -0.001 0.000 0.238 180 R C 2.365 178.612 176.300 -0.089 0.000 1.136 180 R CA 1.250 57.306 56.100 -0.074 0.000 0.959 180 R CB -0.465 29.799 30.300 -0.060 0.000 0.856 180 R HN 0.606 nan 8.270 nan 0.000 0.437 181 E N 0.334 120.472 120.200 -0.103 0.000 2.106 181 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 181 E C 2.146 178.671 176.600 -0.125 0.000 0.984 181 E CA 0.702 57.040 56.400 -0.104 0.000 0.806 181 E CB -0.053 29.580 29.700 -0.113 0.000 0.750 181 E HN 0.308 nan 8.360 nan 0.000 0.458 182 I N 0.551 121.013 120.570 -0.180 0.000 2.133 182 I HA -0.249 3.921 4.170 -0.001 0.000 0.238 182 I C 2.399 178.354 176.117 -0.269 0.000 1.074 182 I CA 0.789 61.916 61.300 -0.288 0.000 1.342 182 I CB -0.255 37.452 38.000 -0.488 0.000 1.053 182 I HN -0.030 nan 8.210 nan 0.000 0.404 183 V N 0.876 120.646 119.914 -0.239 0.000 2.324 183 V HA -0.328 3.792 4.120 -0.001 0.000 0.250 183 V C 2.626 178.721 176.094 0.002 0.000 1.060 183 V CA 1.958 64.190 62.300 -0.113 0.000 1.042 183 V CB -0.848 30.929 31.823 -0.077 0.000 0.650 183 V HN 0.404 nan 8.190 nan 0.000 0.450 184 R N -0.138 120.340 120.500 -0.036 0.000 2.073 184 R HA -0.220 4.120 4.340 -0.001 0.000 0.234 184 R C 2.504 178.791 176.300 -0.021 0.000 1.134 184 R CA 2.011 58.099 56.100 -0.020 0.000 0.952 184 R CB -0.211 30.064 30.300 -0.042 0.000 0.850 184 R HN 0.358 nan 8.270 nan 0.000 0.433 185 R N -0.271 120.201 120.500 -0.046 0.000 2.092 185 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 185 R C 1.916 178.167 176.300 -0.081 0.000 1.119 185 R CA 1.526 57.583 56.100 -0.073 0.000 0.970 185 R CB -0.648 29.603 30.300 -0.082 0.000 0.864 185 R HN 0.265 nan 8.270 nan 0.000 0.440 186 F N 0.878 120.742 119.950 -0.143 0.000 2.128 186 F HA -0.072 4.454 4.527 -0.001 0.000 0.295 186 F C 1.603 177.392 175.800 -0.019 0.000 1.100 186 F CA 1.499 59.466 58.000 -0.055 0.000 1.260 186 F CB -0.303 38.747 39.000 0.082 0.000 1.009 186 F HN 0.071 nan 8.300 nan 0.000 0.476 187 N N 0.982 119.843 118.700 0.268 0.000 2.084 187 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 187 N C 2.014 177.517 175.510 -0.012 0.000 1.030 187 N CA 1.659 54.812 53.050 0.171 0.000 0.849 187 N CB -0.988 37.585 38.487 0.144 0.000 1.012 187 N HN 0.406 nan 8.380 nan 0.000 0.423 188 A N 0.394 123.178 122.820 -0.061 0.000 2.019 188 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 188 A C 2.172 179.644 177.584 -0.187 0.000 1.164 188 A CA 0.899 52.876 52.037 -0.100 0.000 0.644 188 A CB -0.398 18.551 19.000 -0.085 0.000 0.805 188 A HN 0.170 nan 8.150 nan 0.000 0.449 189 L N -2.464 118.543 121.223 -0.360 0.000 2.209 189 L HA 0.126 4.465 4.340 -0.001 0.000 0.207 189 L C 1.708 178.234 176.870 -0.573 0.000 1.094 189 L CA 1.477 55.973 54.840 -0.573 0.000 0.790 189 L CB -0.403 41.075 42.059 -0.969 0.000 0.932 189 L HN 0.572 nan 8.230 nan 0.000 0.447 190 Y N -1.864 118.244 120.300 -0.320 0.000 3.026 190 Y HA 0.664 5.214 4.550 -0.000 0.000 0.160 190 Y C 0.602 176.394 175.900 -0.179 0.000 0.896 190 Y CA -0.558 57.346 58.100 -0.327 0.000 1.769 190 Y CB -0.221 37.846 38.460 -0.655 0.000 1.264 190 Y HN -0.164 nan 8.280 nan 0.000 0.400 191 A N 0.651 123.508 122.820 0.062 0.000 2.520 191 A HA 0.451 4.770 4.320 -0.001 0.000 0.298 191 A C -2.878 174.799 177.584 0.156 0.000 1.051 191 A CA -1.636 50.451 52.037 0.085 0.000 0.690 191 A CB 0.849 19.900 19.000 0.086 0.000 1.281 191 A HN 0.162 nan 8.150 nan 0.000 0.402 192 P HA 0.107 nan 4.420 nan 0.000 0.244 192 P C 0.113 177.493 177.300 0.134 0.000 1.723 192 P CA 0.526 63.701 63.100 0.124 0.000 1.110 192 P CB 0.287 32.027 31.700 0.067 0.000 1.972 193 V N 2.426 122.465 119.914 0.209 0.000 3.661 193 V HA 0.114 4.234 4.120 -0.001 0.000 0.271 193 V C 1.096 177.248 176.094 0.097 0.000 1.315 193 V CA 0.413 62.807 62.300 0.158 0.000 1.072 193 V CB 0.164 32.110 31.823 0.205 0.000 0.830 193 V HN 0.285 nan 8.190 nan 0.000 0.443 194 L N 0.754 122.034 121.223 0.095 0.000 2.322 194 L HA 0.724 5.064 4.340 -0.001 0.000 0.279 194 L C 0.313 177.194 176.870 0.018 0.000 1.036 194 L CA -0.443 54.404 54.840 0.011 0.000 0.807 194 L CB 1.452 43.477 42.059 -0.057 0.000 1.226 194 L HN 0.119 nan 8.230 nan 0.000 0.433 195 A N 2.174 124.992 122.820 -0.002 0.000 2.363 195 A HA 0.231 4.550 4.320 -0.001 0.000 0.270 195 A C -0.013 177.565 177.584 -0.010 0.000 1.121 195 A CA -0.338 51.696 52.037 -0.004 0.000 0.800 195 A CB 0.369 19.361 19.000 -0.013 0.000 1.052 195 A HN 0.791 nan 8.150 nan 0.000 0.493 196 E N 4.017 124.212 120.200 -0.009 0.000 2.180 196 E HA 0.294 4.644 4.350 -0.001 0.000 0.283 196 E C -2.195 174.393 176.600 -0.019 0.000 1.061 196 E CA -1.783 54.607 56.400 -0.017 0.000 0.861 196 E CB 0.675 30.365 29.700 -0.016 0.000 1.056 196 E HN 0.485 nan 8.360 nan 0.000 0.407 197 P HA 0.052 nan 4.420 nan 0.000 0.274 197 P C -1.146 176.143 177.300 -0.019 0.000 1.231 197 P CA -0.127 62.962 63.100 -0.018 0.000 0.790 197 P CB 0.987 32.679 31.700 -0.013 0.000 0.951 198 Q N 0.264 120.053 119.800 -0.017 0.000 2.387 198 Q HA 0.681 5.021 4.340 -0.001 0.000 0.273 198 Q C -0.546 175.446 176.000 -0.014 0.000 1.089 198 Q CA -1.070 54.723 55.803 -0.016 0.000 0.824 198 Q CB 2.274 31.003 28.738 -0.016 0.000 1.367 198 Q HN 0.518 nan 8.270 nan 0.000 0.443 199 A N 1.568 124.381 122.820 -0.013 0.000 2.302 199 A HA 0.268 4.587 4.320 -0.001 0.000 0.285 199 A C -0.525 177.053 177.584 -0.009 0.000 1.105 199 A CA -0.317 51.714 52.037 -0.010 0.000 0.816 199 A CB 0.847 19.841 19.000 -0.010 0.000 1.067 199 A HN 0.626 nan 8.150 nan 0.000 0.489 200 Q N 2.655 122.451 119.800 -0.007 0.000 2.700 200 Q HA 0.281 4.621 4.340 -0.001 0.000 0.249 200 Q C -1.203 174.794 176.000 -0.005 0.000 1.033 200 Q CA -0.281 55.517 55.803 -0.007 0.000 0.804 200 Q CB 0.535 29.269 28.738 -0.007 0.000 1.164 200 Q HN 0.820 nan 8.270 nan 0.000 0.500 201 L N 2.592 123.811 121.223 -0.006 0.000 2.543 201 L HA -0.065 4.274 4.340 -0.001 0.000 0.285 201 L C 0.637 177.504 176.870 -0.006 0.000 1.236 201 L CA 1.154 55.990 54.840 -0.006 0.000 0.871 201 L CB 0.339 42.394 42.059 -0.007 0.000 1.121 201 L HN 1.004 nan 8.230 nan 0.000 0.501 202 S N 2.663 118.360 115.700 -0.004 0.000 3.194 202 S HA -0.307 4.162 4.470 -0.001 0.000 0.667 202 S C 0.226 174.820 174.600 -0.009 0.000 2.742 202 S CA 1.194 59.391 58.200 -0.006 0.000 2.901 202 S CB -0.126 63.070 63.200 -0.007 0.000 0.318 202 S HN 1.180 nan 8.310 nan 0.000 1.690 203 R N -0.702 119.790 120.500 -0.014 0.000 2.494 203 R HA 0.631 4.970 4.340 -0.001 0.000 0.400 203 R C 0.817 177.097 176.300 -0.034 0.000 0.856 203 R CA 0.604 56.691 56.100 -0.023 0.000 1.112 203 R CB -1.103 29.184 30.300 -0.020 0.000 1.697 203 R HN 2.360 nan 8.270 nan 0.000 0.544 204 V N -1.439 118.460 119.914 -0.026 0.000 3.598 204 V HA -0.155 3.965 4.120 -0.001 0.000 0.514 204 V C -2.182 173.895 176.094 -0.028 0.000 0.682 204 V CA -0.955 61.328 62.300 -0.028 0.000 2.068 204 V CB -1.250 30.550 31.823 -0.039 0.000 2.488 204 V HN 0.577 nan 8.190 nan 0.000 0.512 205 P HA -0.081 nan 4.420 nan 0.000 0.274 205 P C 0.076 177.364 177.300 -0.019 0.000 1.177 205 P CA 0.752 63.846 63.100 -0.011 0.000 0.766 205 P CB 0.230 31.929 31.700 -0.002 0.000 0.771 206 R N 2.734 123.231 120.500 -0.006 0.000 2.390 206 R HA 0.274 4.614 4.340 -0.001 0.000 0.291 206 R C -0.447 175.854 176.300 0.002 0.000 1.070 206 R CA -0.782 55.313 56.100 -0.008 0.000 1.014 206 R CB 0.134 30.437 30.300 0.004 0.000 1.007 206 R HN 0.300 nan 8.270 nan 0.000 0.466 207 L N 7.206 128.419 121.223 -0.017 0.000 2.584 207 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 207 L C -1.927 174.988 176.870 0.075 0.000 1.195 207 L CA -0.900 53.935 54.840 -0.008 0.000 0.920 207 L CB 0.364 42.365 42.059 -0.096 0.000 1.173 207 L HN 0.687 nan 8.230 nan 0.000 0.489 208 P HA 0.217 nan 4.420 nan 0.000 0.276 208 P C -0.332 177.123 177.300 0.259 0.000 1.261 208 P CA -0.522 62.687 63.100 0.182 0.000 0.800 208 P CB 0.692 32.497 31.700 0.175 0.000 1.066 209 G N 0.481 109.359 108.800 0.131 0.000 2.537 209 G HA2 0.215 4.175 3.960 -0.001 0.000 0.273 209 G HA3 0.215 4.175 3.960 -0.001 0.000 0.273 209 G C 0.985 175.934 174.900 0.082 0.000 1.189 209 G CA -0.569 44.593 45.100 0.103 0.000 0.881 209 G HN 0.355 nan 8.290 nan 0.000 0.535 210 L N 0.426 121.689 121.223 0.067 0.000 2.129 210 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 210 L C 2.094 178.951 176.870 -0.021 0.000 1.087 210 L CA 1.575 56.404 54.840 -0.018 0.000 0.757 210 L CB -0.440 41.623 42.059 0.007 0.000 0.896 210 L HN 0.648 nan 8.230 nan 0.000 0.434 211 D N -1.117 119.273 120.400 -0.017 0.000 2.370 211 D HA 0.090 4.729 4.640 -0.001 0.000 0.230 211 D C 1.358 177.548 176.300 -0.184 0.000 1.143 211 D CA 0.662 54.645 54.000 -0.028 0.000 0.834 211 D CB 0.176 40.947 40.800 -0.049 0.000 0.944 211 D HN 0.423 nan 8.370 nan 0.000 0.504 212 G N 1.209 109.948 108.800 -0.103 0.000 2.179 212 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 212 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 212 G C 0.434 175.246 174.900 -0.147 0.000 0.977 212 G CA 0.065 45.077 45.100 -0.147 0.000 0.641 212 G HN 0.446 nan 8.290 nan 0.000 0.533 213 Q N -0.394 119.333 119.800 -0.122 0.000 2.474 213 Q HA 0.511 4.851 4.340 -0.001 0.000 0.256 213 Q C 1.937 177.922 176.000 -0.025 0.000 1.048 213 Q CA 0.178 55.932 55.803 -0.082 0.000 0.922 213 Q CB 0.689 29.389 28.738 -0.064 0.000 1.288 213 Q HN 0.588 nan 8.270 nan 0.000 0.484 214 A N 2.697 125.507 122.820 -0.016 0.000 1.908 214 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 214 A C 0.855 178.451 177.584 0.019 0.000 1.181 214 A CA 1.497 53.539 52.037 0.008 0.000 0.627 214 A CB -0.017 18.986 19.000 0.005 0.000 0.818 214 A HN 0.591 nan 8.150 nan 0.000 0.445 215 K N -0.504 119.903 120.400 0.011 0.000 2.221 215 K HA 0.549 4.869 4.320 -0.001 0.000 0.258 215 K C -0.724 175.877 176.600 0.002 0.000 0.944 215 K CA -0.644 55.652 56.287 0.015 0.000 0.823 215 K CB 1.007 33.518 32.500 0.018 0.000 1.113 215 K HN 0.300 nan 8.250 nan 0.000 0.431 216 M N 3.577 123.170 119.600 -0.012 0.000 2.108 216 M HA 0.226 4.706 4.480 -0.001 0.000 0.354 216 M C -1.219 174.977 176.300 -0.174 0.000 1.229 216 M CA 0.238 55.472 55.300 -0.109 0.000 1.081 216 M CB 1.114 33.606 32.600 -0.181 0.000 1.606 216 M HN 0.607 nan 8.290 nan 0.000 0.467 217 S N 3.349 118.962 115.700 -0.145 0.000 2.537 217 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 217 S C 0.211 174.801 174.600 -0.017 0.000 1.142 217 S CA -0.874 57.306 58.200 -0.033 0.000 0.870 217 S CB 1.766 64.997 63.200 0.052 0.000 1.112 217 S HN 0.965 nan 8.310 nan 0.000 0.466 218 K N 1.975 122.417 120.400 0.070 0.000 2.032 218 K HA -0.087 4.233 4.320 -0.001 0.000 0.209 218 K C 1.949 178.574 176.600 0.041 0.000 1.048 218 K CA 2.200 58.525 56.287 0.063 0.000 0.927 218 K CB -0.750 31.813 32.500 0.106 0.000 0.712 218 K HN 0.559 nan 8.250 nan 0.000 0.441 219 S N 1.102 116.834 115.700 0.052 0.000 2.368 219 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 219 S C 2.023 176.633 174.600 0.017 0.000 1.044 219 S CA 1.554 59.776 58.200 0.036 0.000 1.062 219 S CB -0.330 62.896 63.200 0.044 0.000 0.931 219 S HN 0.422 nan 8.310 nan 0.000 0.440 220 L N 0.670 121.899 121.223 0.010 0.000 2.465 220 L HA 0.156 4.496 4.340 -0.001 0.000 0.224 220 L C 1.885 178.751 176.870 -0.006 0.000 1.145 220 L CA 0.514 55.352 54.840 -0.003 0.000 0.834 220 L CB -0.951 41.103 42.059 -0.009 0.000 0.944 220 L HN 0.627 nan 8.230 nan 0.000 0.451 221 G N 1.552 110.350 108.800 -0.002 0.000 2.153 221 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 221 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 221 G C 0.167 175.062 174.900 -0.007 0.000 0.994 221 G CA 0.547 45.646 45.100 -0.002 0.000 0.698 221 G HN 0.636 nan 8.290 nan 0.000 0.521 222 N N -0.550 118.138 118.700 -0.020 0.000 2.541 222 N HA 0.645 5.385 4.740 -0.001 0.000 0.297 222 N C 0.159 175.651 175.510 -0.030 0.000 1.503 222 N CA 0.328 53.368 53.050 -0.016 0.000 0.919 222 N CB 0.626 39.105 38.487 -0.015 0.000 1.305 222 N HN 0.981 nan 8.380 nan 0.000 0.501 223 A N 0.079 122.868 122.820 -0.053 0.000 2.350 223 A HA 0.811 5.130 4.320 -0.001 0.000 0.318 223 A C -0.854 176.723 177.584 -0.011 0.000 1.132 223 A CA -0.771 51.205 52.037 -0.102 0.000 0.811 223 A CB 1.148 19.990 19.000 -0.264 0.000 1.313 223 A HN 0.283 nan 8.150 nan 0.000 0.454 224 I N 1.454 122.032 120.570 0.014 0.000 2.382 224 I HA 0.447 4.617 4.170 -0.001 0.000 0.285 224 I C 0.603 176.766 176.117 0.077 0.000 1.007 224 I CA -0.308 61.020 61.300 0.048 0.000 1.142 224 I CB 1.555 39.589 38.000 0.057 0.000 1.289 224 I HN 0.750 nan 8.210 nan 0.000 0.453 225 A N 5.454 128.318 122.820 0.074 0.000 2.407 225 A HA 0.309 4.629 4.320 -0.001 0.000 0.248 225 A C 0.903 178.518 177.584 0.052 0.000 1.082 225 A CA -0.313 51.780 52.037 0.093 0.000 0.785 225 A CB 0.470 19.507 19.000 0.061 0.000 1.020 225 A HN 0.732 nan 8.150 nan 0.000 0.489 226 L N 2.376 123.627 121.223 0.047 0.000 2.191 226 L HA -0.053 4.286 4.340 -0.001 0.000 0.212 226 L C 2.391 179.259 176.870 -0.003 0.000 1.103 226 L CA 2.369 57.215 54.840 0.009 0.000 0.769 226 L CB -0.671 41.389 42.059 0.003 0.000 0.908 226 L HN 0.871 nan 8.230 nan 0.000 0.438 227 G N -2.232 106.569 108.800 0.002 0.000 3.141 227 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.218 227 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.218 227 G C 0.241 175.141 174.900 -0.001 0.000 1.170 227 G CA -0.280 44.818 45.100 -0.003 0.000 0.769 227 G HN 0.183 nan 8.290 nan 0.000 0.546 228 D N 1.406 121.807 120.400 0.002 0.000 2.389 228 D HA 0.209 4.849 4.640 -0.001 0.000 0.247 228 D C 1.053 177.350 176.300 -0.007 0.000 1.128 228 D CA 0.169 54.170 54.000 0.001 0.000 0.884 228 D CB 1.538 42.342 40.800 0.006 0.000 1.194 228 D HN 0.262 nan 8.370 nan 0.000 0.441 229 S N 0.982 116.678 115.700 -0.006 0.000 2.573 229 S HA 0.153 4.623 4.470 -0.001 0.000 0.277 229 S C 1.313 175.906 174.600 -0.012 0.000 1.346 229 S CA -0.137 58.058 58.200 -0.009 0.000 1.034 229 S CB 1.333 64.529 63.200 -0.006 0.000 0.879 229 S HN 0.462 nan 8.310 nan 0.000 0.528 230 A N 1.535 124.346 122.820 -0.016 0.000 2.024 230 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 230 A C 1.779 179.354 177.584 -0.016 0.000 1.164 230 A CA 1.966 53.991 52.037 -0.020 0.000 0.643 230 A CB -1.252 17.735 19.000 -0.020 0.000 0.806 230 A HN 1.064 nan 8.150 nan 0.000 0.451 231 D N -0.777 119.617 120.400 -0.011 0.000 2.091 231 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 231 D C 1.760 178.056 176.300 -0.007 0.000 0.980 231 D CA 1.441 55.437 54.000 -0.008 0.000 0.831 231 D CB -0.253 40.543 40.800 -0.006 0.000 0.987 231 D HN 0.271 nan 8.370 nan 0.000 0.460 232 E N 0.261 120.458 120.200 -0.005 0.000 2.049 232 E HA -0.152 4.197 4.350 -0.001 0.000 0.198 232 E C 2.487 179.086 176.600 -0.001 0.000 1.007 232 E CA 0.950 57.349 56.400 -0.001 0.000 0.809 232 E CB -0.646 29.054 29.700 0.001 0.000 0.749 232 E HN 0.284 nan 8.360 nan 0.000 0.450 233 V N 1.640 121.551 119.914 -0.005 0.000 2.278 233 V HA -0.347 3.772 4.120 -0.001 0.000 0.251 233 V C 2.493 178.583 176.094 -0.007 0.000 1.062 233 V CA 2.152 64.448 62.300 -0.006 0.000 1.038 233 V CB -1.038 30.772 31.823 -0.022 0.000 0.646 233 V HN 0.310 nan 8.190 nan 0.000 0.447 234 A N -0.072 122.741 122.820 -0.012 0.000 1.865 234 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 234 A C 2.351 179.929 177.584 -0.009 0.000 1.191 234 A CA 2.232 54.261 52.037 -0.013 0.000 0.623 234 A CB -0.581 18.412 19.000 -0.012 0.000 0.826 234 A HN 0.542 nan 8.150 nan 0.000 0.444 235 R N -0.275 120.222 120.500 -0.005 0.000 2.094 235 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 235 R C 2.327 178.626 176.300 -0.003 0.000 1.137 235 R CA 1.861 57.959 56.100 -0.003 0.000 0.943 235 R CB -0.408 29.892 30.300 -0.000 0.000 0.850 235 R HN 0.526 nan 8.270 nan 0.000 0.433 236 K N 0.307 120.708 120.400 0.002 0.000 2.032 236 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 236 K C 2.127 178.723 176.600 -0.007 0.000 1.048 236 K CA 1.544 57.834 56.287 0.006 0.000 0.927 236 K CB -0.279 32.234 32.500 0.021 0.000 0.712 236 K HN 0.015 nan 8.250 nan 0.000 0.441 237 V N 1.733 121.642 119.914 -0.009 0.000 2.392 237 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 237 V C 2.323 178.386 176.094 -0.051 0.000 1.059 237 V CA 1.512 63.790 62.300 -0.037 0.000 1.051 237 V CB -0.378 31.427 31.823 -0.029 0.000 0.658 237 V HN 0.375 nan 8.190 nan 0.000 0.455 238 M N 0.128 119.711 119.600 -0.029 0.000 2.159 238 M HA -0.063 4.416 4.480 -0.001 0.000 0.263 238 M C 2.007 178.295 176.300 -0.019 0.000 1.063 238 M CA 1.983 57.270 55.300 -0.022 0.000 1.110 238 M CB -1.212 31.382 32.600 -0.010 0.000 1.374 238 M HN 0.467 nan 8.290 nan 0.000 0.411 239 G N -0.397 108.394 108.800 -0.015 0.000 3.314 239 G HA2 0.240 4.199 3.960 -0.001 0.000 0.238 239 G HA3 0.240 4.199 3.960 -0.001 0.000 0.238 239 G C 0.522 175.419 174.900 -0.005 0.000 1.184 239 G CA -0.292 44.805 45.100 -0.004 0.000 0.806 239 G HN 0.263 nan 8.290 nan 0.000 0.536 240 M N 0.608 120.186 119.600 -0.036 0.000 2.238 240 M HA 0.204 4.684 4.480 -0.001 0.000 0.347 240 M C 0.196 176.497 176.300 0.002 0.000 1.173 240 M CA -0.741 54.529 55.300 -0.050 0.000 1.147 240 M CB 0.793 33.300 32.600 -0.156 0.000 1.547 240 M HN 0.263 nan 8.290 nan 0.000 0.455 241 Y N 2.608 122.859 120.300 -0.082 0.000 2.578 241 Y HA -0.021 4.529 4.550 -0.001 0.000 0.339 241 Y C 0.945 176.818 175.900 -0.045 0.000 1.231 241 Y CA 1.297 59.372 58.100 -0.042 0.000 1.461 241 Y CB 0.682 39.121 38.460 -0.035 0.000 1.323 241 Y HN 0.854 nan 8.280 nan 0.000 0.590 242 T N -0.006 114.197 114.554 -0.584 0.000 3.431 242 T HA 0.223 4.573 4.350 -0.001 0.000 0.207 242 T C -0.655 173.811 174.700 -0.390 0.000 0.979 242 T CA 0.381 62.283 62.100 -0.331 0.000 1.141 242 T CB 0.129 68.921 68.868 -0.127 0.000 1.278 242 T HN 0.510 nan 8.240 nan 0.000 0.334 243 D N 2.321 122.515 120.400 -0.345 0.000 2.365 243 D HA 0.379 5.019 4.640 -0.001 0.000 0.235 243 D C -2.078 174.148 176.300 -0.123 0.000 1.368 243 D CA -1.874 52.027 54.000 -0.166 0.000 1.001 243 D CB 1.852 42.690 40.800 0.063 0.000 1.364 243 D HN 0.021 nan 8.370 nan 0.000 0.577 244 P HA -0.150 nan 4.420 nan 0.000 0.218 244 P C 1.285 178.593 177.300 0.014 0.000 1.152 244 P CA 1.513 64.599 63.100 -0.023 0.000 0.857 244 P CB 0.200 31.946 31.700 0.077 0.000 0.787 245 G N -1.909 106.910 108.800 0.032 0.000 2.712 245 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.212 245 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.212 245 G C 0.655 175.579 174.900 0.040 0.000 1.142 245 G CA 0.023 45.142 45.100 0.032 0.000 0.789 245 G HN 0.379 nan 8.290 nan 0.000 0.535 246 H N 0.551 119.592 119.070 -0.048 0.000 2.705 246 H HA 0.314 4.870 4.556 -0.001 0.000 0.291 246 H C 0.276 175.577 175.328 -0.045 0.000 1.085 246 H CA -0.557 55.453 56.048 -0.064 0.000 1.357 246 H CB 1.426 31.159 29.762 -0.049 0.000 1.419 246 H HN -0.045 nan 8.280 nan 0.000 0.462 247 L N 5.248 126.327 121.223 -0.241 0.000 2.537 247 L HA 0.170 4.509 4.340 -0.001 0.000 0.224 247 L C 0.908 177.656 176.870 -0.202 0.000 1.065 247 L CA 0.615 55.360 54.840 -0.158 0.000 0.860 247 L CB 0.066 42.059 42.059 -0.109 0.000 1.086 247 L HN 0.607 nan 8.230 nan 0.000 0.482 248 R N -1.813 118.467 120.500 -0.367 0.000 2.734 248 R HA 0.641 4.981 4.340 -0.001 0.000 0.271 248 R C 0.549 176.622 176.300 -0.378 0.000 1.021 248 R CA 0.001 55.943 56.100 -0.263 0.000 0.893 248 R CB 0.854 31.061 30.300 -0.155 0.000 1.244 248 R HN -0.196 nan 8.270 nan 0.000 0.464 249 A N 1.344 124.083 122.820 -0.136 0.000 1.884 249 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 249 A C 2.148 179.701 177.584 -0.051 0.000 1.197 249 A CA 3.053 55.081 52.037 -0.015 0.000 0.637 249 A CB -1.112 17.908 19.000 0.034 0.000 0.827 249 A HN 0.947 nan 8.150 nan 0.000 0.450 250 S N 0.334 115.987 115.700 -0.078 0.000 2.374 250 S HA -0.175 4.295 4.470 -0.001 0.000 0.227 250 S C 0.549 175.094 174.600 -0.092 0.000 1.037 250 S CA 1.115 59.276 58.200 -0.065 0.000 1.024 250 S CB -0.968 62.195 63.200 -0.062 0.000 0.861 250 S HN 0.527 nan 8.310 nan 0.000 0.456 251 D N 4.129 124.420 120.400 -0.181 0.000 2.419 251 D HA 0.260 4.900 4.640 -0.001 0.000 0.236 251 D C -2.164 174.077 176.300 -0.098 0.000 1.165 251 D CA -1.008 52.876 54.000 -0.195 0.000 0.882 251 D CB 0.249 40.840 40.800 -0.348 0.000 1.201 251 D HN 0.303 nan 8.370 nan 0.000 0.443 252 P HA 0.327 nan 4.420 nan 0.000 0.286 252 P C -0.475 176.812 177.300 -0.022 0.000 1.261 252 P CA -0.647 62.410 63.100 -0.072 0.000 0.821 252 P CB 1.537 33.198 31.700 -0.064 0.000 1.013 253 G N 1.771 110.337 108.800 -0.389 0.000 2.533 253 G HA2 0.504 4.463 3.960 -0.001 0.000 0.304 253 G HA3 0.504 4.463 3.960 -0.001 0.000 0.304 253 G C -1.080 173.745 174.900 -0.124 0.000 1.263 253 G CA -0.800 44.000 45.100 -0.499 0.000 0.964 253 G HN 0.512 nan 8.290 nan 0.000 0.479 254 R N 0.862 121.426 120.500 0.107 0.000 2.457 254 R HA 0.444 4.784 4.340 -0.001 0.000 0.284 254 R C 0.360 176.731 176.300 0.119 0.000 1.024 254 R CA -0.575 55.583 56.100 0.097 0.000 1.025 254 R CB 1.601 31.935 30.300 0.058 0.000 1.063 254 R HN 0.252 nan 8.270 nan 0.000 0.493 255 V N 2.317 122.186 119.914 -0.075 0.000 2.492 255 V HA -0.062 4.058 4.120 -0.001 0.000 0.241 255 V C 0.334 176.378 176.094 -0.082 0.000 1.041 255 V CA 0.840 62.956 62.300 -0.306 0.000 1.057 255 V CB -0.399 31.111 31.823 -0.522 0.000 0.711 255 V HN 0.753 nan 8.190 nan 0.000 0.468 256 E N 1.467 121.646 120.200 -0.036 0.000 2.465 256 E HA 0.164 4.514 4.350 -0.001 0.000 0.260 256 E C 1.229 177.866 176.600 0.062 0.000 0.980 256 E CA 0.900 57.311 56.400 0.017 0.000 0.927 256 E CB -0.064 29.644 29.700 0.014 0.000 0.934 256 E HN 0.522 nan 8.360 nan 0.000 0.459 257 G N 3.522 112.373 108.800 0.085 0.000 2.267 257 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.257 257 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.257 257 G C 0.330 175.340 174.900 0.184 0.000 0.998 257 G CA 0.445 45.620 45.100 0.125 0.000 0.620 257 G HN 0.684 nan 8.290 nan 0.000 0.529 258 N N 1.844 120.639 118.700 0.159 0.000 2.482 258 N HA 0.386 5.126 4.740 -0.001 0.000 0.242 258 N C -0.261 175.331 175.510 0.137 0.000 1.100 258 N CA -1.369 51.776 53.050 0.159 0.000 0.946 258 N CB 1.160 39.737 38.487 0.149 0.000 1.227 258 N HN 0.128 nan 8.380 nan 0.000 0.508 259 P HA -0.201 nan 4.420 nan 0.000 0.217 259 P C 1.321 178.487 177.300 -0.224 0.000 1.148 259 P CA 1.017 64.087 63.100 -0.050 0.000 0.834 259 P CB 0.258 31.864 31.700 -0.156 0.000 0.783 260 V N -1.207 118.554 119.914 -0.255 0.000 2.392 260 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 260 V C 2.374 178.285 176.094 -0.305 0.000 1.059 260 V CA 1.827 63.909 62.300 -0.363 0.000 1.051 260 V CB -1.437 30.130 31.823 -0.427 0.000 0.658 260 V HN -0.029 nan 8.190 nan 0.000 0.455 261 F N -0.199 119.694 119.950 -0.095 0.000 2.569 261 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 261 F C 2.419 178.251 175.800 0.053 0.000 1.115 261 F CA 1.182 59.159 58.000 -0.038 0.000 1.450 261 F CB -0.544 38.399 39.000 -0.094 0.000 1.107 261 F HN 0.035 nan 8.300 nan 0.000 0.563 262 T N -0.237 114.465 114.554 0.246 0.000 2.904 262 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 262 T C 1.862 176.751 174.700 0.315 0.000 1.059 262 T CA 1.067 63.315 62.100 0.247 0.000 1.137 262 T CB -0.473 68.548 68.868 0.256 0.000 0.879 262 T HN 0.187 nan 8.240 nan 0.000 0.467 263 F N 0.890 120.873 119.950 0.054 0.000 2.186 263 F HA 0.028 4.555 4.527 -0.001 0.000 0.299 263 F C 2.121 177.983 175.800 0.105 0.000 1.090 263 F CA 0.445 58.510 58.000 0.109 0.000 1.307 263 F CB -0.248 38.824 39.000 0.120 0.000 1.019 263 F HN 0.069 nan 8.300 nan 0.000 0.489 264 L N -0.298 121.071 121.223 0.244 0.000 2.083 264 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 264 L C 1.743 178.681 176.870 0.113 0.000 1.083 264 L CA 1.032 55.962 54.840 0.150 0.000 0.752 264 L CB -0.583 41.520 42.059 0.075 0.000 0.899 264 L HN 0.086 nan 8.230 nan 0.000 0.433 265 D N 0.103 120.558 120.400 0.092 0.000 2.219 265 D HA -0.091 4.549 4.640 -0.001 0.000 0.205 265 D C 2.015 178.271 176.300 -0.073 0.000 0.970 265 D CA 1.267 55.286 54.000 0.033 0.000 0.851 265 D CB 0.186 41.011 40.800 0.041 0.000 0.943 265 D HN 0.301 nan 8.370 nan 0.000 0.488 266 A N -1.191 121.511 122.820 -0.198 0.000 2.195 266 A HA 0.136 4.455 4.320 -0.001 0.000 0.210 266 A C 1.042 178.110 177.584 -0.861 0.000 1.165 266 A CA 0.337 52.044 52.037 -0.550 0.000 0.806 266 A CB 0.004 18.538 19.000 -0.776 0.000 0.847 266 A HN 0.131 nan 8.150 nan 0.000 0.482 267 F N -1.354 118.588 119.950 -0.015 0.000 2.883 267 F HA 0.227 4.753 4.527 -0.000 0.000 0.351 267 F C 0.220 176.013 175.800 -0.012 0.000 0.970 267 F CA -1.199 56.787 58.000 -0.024 0.000 1.130 267 F CB 0.296 39.268 39.000 -0.046 0.000 1.015 267 F HN 0.009 nan 8.300 nan 0.000 0.585 268 D N 4.233 124.732 120.400 0.165 0.000 2.382 268 D HA 0.069 4.708 4.640 -0.001 0.000 0.259 268 D C -1.284 175.072 176.300 0.093 0.000 1.224 268 D CA -1.488 52.580 54.000 0.113 0.000 0.894 268 D CB 1.339 42.215 40.800 0.127 0.000 1.127 268 D HN 0.043 nan 8.370 nan 0.000 0.487 269 P HA -0.117 nan 4.420 nan 0.000 0.216 269 P C 0.070 177.407 177.300 0.062 0.000 1.150 269 P CA 0.951 64.091 63.100 0.066 0.000 0.837 269 P CB 0.171 31.906 31.700 0.058 0.000 0.786 270 D N -0.464 119.982 120.400 0.077 0.000 2.461 270 D HA 0.128 4.768 4.640 -0.001 0.000 0.240 270 D C -1.959 174.386 176.300 0.075 0.000 1.094 270 D CA -2.478 51.563 54.000 0.068 0.000 0.868 270 D CB 1.421 42.258 40.800 0.063 0.000 1.062 270 D HN 0.082 nan 8.370 nan 0.000 0.530 271 P HA -0.162 nan 4.420 nan 0.000 0.226 271 P C 1.173 178.506 177.300 0.055 0.000 1.146 271 P CA 0.752 63.888 63.100 0.061 0.000 0.773 271 P CB 0.317 32.043 31.700 0.044 0.000 0.772 272 A N 0.444 123.291 122.820 0.046 0.000 1.898 272 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 272 A C 2.531 180.133 177.584 0.031 0.000 1.181 272 A CA 1.292 53.349 52.037 0.034 0.000 0.620 272 A CB -1.081 17.935 19.000 0.027 0.000 0.819 272 A HN 0.055 nan 8.150 nan 0.000 0.442 273 R N -0.570 119.950 120.500 0.033 0.000 2.066 273 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 273 R C 2.067 178.381 176.300 0.024 0.000 1.131 273 R CA 1.529 57.625 56.100 -0.006 0.000 0.955 273 R CB -0.466 29.824 30.300 -0.016 0.000 0.851 273 R HN 0.310 nan 8.270 nan 0.000 0.432 274 V N 1.044 121.014 119.914 0.093 0.000 2.220 274 V HA -0.344 3.776 4.120 -0.001 0.000 0.250 274 V C 2.368 178.545 176.094 0.137 0.000 1.056 274 V CA 2.308 64.695 62.300 0.144 0.000 1.016 274 V CB -0.724 31.186 31.823 0.144 0.000 0.639 274 V HN 0.402 nan 8.190 nan 0.000 0.446 275 Q N 0.311 120.164 119.800 0.089 0.000 2.181 275 Q HA -0.177 4.163 4.340 -0.001 0.000 0.205 275 Q C 2.014 178.048 176.000 0.056 0.000 0.980 275 Q CA 2.247 58.087 55.803 0.063 0.000 0.862 275 Q CB -0.642 28.120 28.738 0.040 0.000 0.905 275 Q HN 0.650 nan 8.270 nan 0.000 0.429 276 A N -0.204 122.646 122.820 0.050 0.000 1.898 276 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 276 A C 1.889 179.512 177.584 0.065 0.000 1.181 276 A CA 1.205 53.265 52.037 0.038 0.000 0.620 276 A CB -0.578 18.430 19.000 0.013 0.000 0.819 276 A HN 0.415 nan 8.150 nan 0.000 0.442 277 L N -0.057 121.222 121.223 0.092 0.000 2.017 277 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 277 L C 2.339 179.370 176.870 0.267 0.000 1.073 277 L CA 2.108 57.051 54.840 0.172 0.000 0.745 277 L CB -1.322 40.852 42.059 0.191 0.000 0.894 277 L HN 0.431 nan 8.230 nan 0.000 0.432 278 K N -0.331 120.202 120.400 0.221 0.000 2.044 278 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 278 K C 1.676 178.275 176.600 -0.001 0.000 1.049 278 K CA 1.698 57.962 56.287 -0.038 0.000 0.927 278 K CB -0.030 32.410 32.500 -0.100 0.000 0.713 278 K HN 0.304 nan 8.250 nan 0.000 0.443 279 D N 0.754 121.175 120.400 0.034 0.000 2.137 279 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 279 D C 1.854 178.186 176.300 0.054 0.000 0.993 279 D CA 1.495 55.512 54.000 0.028 0.000 0.846 279 D CB -0.568 40.248 40.800 0.028 0.000 0.990 279 D HN 0.281 nan 8.370 nan 0.000 0.448 280 Q N -1.039 118.808 119.800 0.078 0.000 2.389 280 Q HA -0.224 4.115 4.340 -0.001 0.000 0.213 280 Q C 1.817 177.897 176.000 0.134 0.000 0.989 280 Q CA 1.055 56.912 55.803 0.089 0.000 0.891 280 Q CB -0.255 28.540 28.738 0.095 0.000 0.923 280 Q HN 0.465 nan 8.270 nan 0.000 0.455 281 Y N 0.886 121.197 120.300 0.018 0.000 2.269 281 Y HA 0.008 4.557 4.550 -0.001 0.000 0.294 281 Y C 1.990 177.866 175.900 -0.039 0.000 1.120 281 Y CA 0.938 59.043 58.100 0.008 0.000 1.159 281 Y CB 0.246 38.719 38.460 0.021 0.000 1.024 281 Y HN -0.157 nan 8.280 nan 0.000 0.532 282 R N -0.032 120.479 120.500 0.018 0.000 2.148 282 R HA -0.056 4.284 4.340 -0.001 0.000 0.227 282 R C 2.372 178.635 176.300 -0.062 0.000 1.103 282 R CA 0.847 56.912 56.100 -0.058 0.000 0.983 282 R CB -0.410 29.871 30.300 -0.033 0.000 0.874 282 R HN 0.393 nan 8.270 nan 0.000 0.451 283 A N 0.734 123.537 122.820 -0.028 0.000 1.824 283 A HA 0.198 4.517 4.320 -0.001 0.000 0.215 283 A C 1.038 178.601 177.584 -0.035 0.000 1.209 283 A CA 1.539 53.564 52.037 -0.021 0.000 0.614 283 A CB -0.622 18.379 19.000 0.002 0.000 0.852 283 A HN 0.446 nan 8.150 nan 0.000 0.447 284 G N -5.604 103.178 108.800 -0.029 0.000 2.329 284 G HA2 0.517 4.476 3.960 -0.001 0.000 0.308 284 G HA3 0.517 4.476 3.960 -0.001 0.000 0.308 284 G C 0.598 175.500 174.900 0.005 0.000 1.587 284 G CA 0.474 45.558 45.100 -0.027 0.000 0.978 284 G HN 2.005 nan 8.290 nan 0.000 0.685 285 G N -1.105 107.706 108.800 0.017 0.000 2.213 285 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.236 285 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.236 285 G C 0.418 175.360 174.900 0.070 0.000 0.991 285 G CA 0.607 45.725 45.100 0.031 0.000 0.629 285 G HN 1.790 nan 8.290 nan 0.000 0.517 286 L N 3.070 124.357 121.223 0.106 0.000 2.288 286 L HA 0.660 5.000 4.340 -0.001 0.000 0.283 286 L C 1.196 178.225 176.870 0.265 0.000 1.072 286 L CA 0.209 55.155 54.840 0.177 0.000 0.862 286 L CB -0.080 42.120 42.059 0.236 0.000 1.245 286 L HN 0.326 nan 8.230 nan 0.000 0.432 287 G N 3.003 111.940 108.800 0.229 0.000 2.634 287 G HA2 0.118 4.078 3.960 -0.001 0.000 0.255 287 G HA3 0.118 4.078 3.960 -0.001 0.000 0.255 287 G C 0.561 175.636 174.900 0.292 0.000 1.205 287 G CA -0.385 44.893 45.100 0.297 0.000 0.884 287 G HN 0.658 nan 8.290 nan 0.000 0.549 288 D N -0.361 120.209 120.400 0.284 0.000 2.219 288 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 288 D C 2.680 179.019 176.300 0.064 0.000 0.970 288 D CA 0.559 54.651 54.000 0.154 0.000 0.851 288 D CB -0.014 40.857 40.800 0.120 0.000 0.943 288 D HN 0.124 nan 8.370 nan 0.000 0.488 289 V N 1.535 121.495 119.914 0.078 0.000 2.295 289 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 289 V C 2.410 178.527 176.094 0.037 0.000 1.049 289 V CA 1.422 63.748 62.300 0.044 0.000 1.024 289 V CB -0.328 31.522 31.823 0.045 0.000 0.648 289 V HN 0.098 nan 8.190 nan 0.000 0.447 290 K N -0.043 120.392 120.400 0.058 0.000 2.148 290 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 290 K C 2.105 178.730 176.600 0.042 0.000 1.050 290 K CA 0.981 57.300 56.287 0.053 0.000 0.942 290 K CB -0.570 31.970 32.500 0.066 0.000 0.724 290 K HN 0.431 nan 8.250 nan 0.000 0.446 291 V N 1.615 121.539 119.914 0.016 0.000 2.283 291 V HA -0.205 3.914 4.120 -0.001 0.000 0.243 291 V C 2.223 178.262 176.094 -0.091 0.000 1.039 291 V CA 1.627 63.881 62.300 -0.077 0.000 1.016 291 V CB -0.367 31.310 31.823 -0.243 0.000 0.650 291 V HN 0.291 nan 8.190 nan 0.000 0.449 292 K N 0.036 120.377 120.400 -0.097 0.000 2.103 292 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 292 K C 2.240 178.812 176.600 -0.046 0.000 1.048 292 K CA 1.381 57.612 56.287 -0.094 0.000 0.930 292 K CB -0.206 32.249 32.500 -0.076 0.000 0.716 292 K HN 0.149 nan 8.250 nan 0.000 0.444 293 K N 0.538 120.933 120.400 -0.007 0.000 2.147 293 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 293 K C 1.870 178.486 176.600 0.028 0.000 1.049 293 K CA 1.323 57.616 56.287 0.010 0.000 0.936 293 K CB -0.251 32.265 32.500 0.027 0.000 0.722 293 K HN 0.301 nan 8.250 nan 0.000 0.446 294 H N -0.531 118.510 119.070 -0.048 0.000 2.502 294 H HA 0.005 4.560 4.556 -0.001 0.000 0.283 294 H C 1.793 177.096 175.328 -0.042 0.000 1.015 294 H CA 0.868 56.891 56.048 -0.041 0.000 1.298 294 H CB 0.274 30.009 29.762 -0.045 0.000 1.411 294 H HN 0.179 nan 8.280 nan 0.000 0.556 295 L N 0.500 121.609 121.223 -0.189 0.000 2.044 295 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 295 L C 2.412 179.190 176.870 -0.152 0.000 1.075 295 L CA 0.793 55.515 54.840 -0.197 0.000 0.747 295 L CB -0.295 41.699 42.059 -0.109 0.000 0.903 295 L HN 0.257 nan 8.230 nan 0.000 0.435 296 I N 0.304 120.813 120.570 -0.101 0.000 2.185 296 I HA -0.389 3.780 4.170 -0.001 0.000 0.246 296 I C 1.977 178.039 176.117 -0.091 0.000 1.088 296 I CA 1.641 62.897 61.300 -0.073 0.000 1.347 296 I CB -0.535 37.438 38.000 -0.045 0.000 1.041 296 I HN 0.356 nan 8.210 nan 0.000 0.415 297 D N 0.100 120.433 120.400 -0.113 0.000 2.144 297 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 297 D C 2.146 178.370 176.300 -0.127 0.000 0.978 297 D CA 1.053 54.995 54.000 -0.096 0.000 0.833 297 D CB -0.276 40.492 40.800 -0.054 0.000 0.961 297 D HN 0.285 nan 8.370 nan 0.000 0.470 298 V N 0.184 119.969 119.914 -0.215 0.000 2.488 298 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 298 V C 2.085 178.110 176.094 -0.115 0.000 1.046 298 V CA 0.917 63.120 62.300 -0.161 0.000 1.053 298 V CB -0.210 31.488 31.823 -0.208 0.000 0.679 298 V HN 0.124 nan 8.190 nan 0.000 0.458 299 L N 0.395 121.540 121.223 -0.130 0.000 2.093 299 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 299 L C 2.390 179.173 176.870 -0.146 0.000 1.085 299 L CA 2.025 56.762 54.840 -0.172 0.000 0.755 299 L CB -0.818 41.156 42.059 -0.141 0.000 0.904 299 L HN 0.371 nan 8.230 nan 0.000 0.435 300 N N 0.239 118.880 118.700 -0.100 0.000 2.289 300 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 300 N C 1.788 177.260 175.510 -0.064 0.000 1.016 300 N CA 1.210 54.216 53.050 -0.074 0.000 0.872 300 N CB -0.220 38.236 38.487 -0.053 0.000 0.973 300 N HN 0.293 nan 8.380 nan 0.000 0.433 301 G N -0.537 108.225 108.800 -0.063 0.000 2.408 301 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.215 301 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.215 301 G C 1.507 176.380 174.900 -0.044 0.000 1.156 301 G CA 0.402 45.478 45.100 -0.041 0.000 0.793 301 G HN 0.159 nan 8.290 nan 0.000 0.535 302 V N 0.407 120.277 119.914 -0.074 0.000 2.379 302 V HA -0.009 4.110 4.120 -0.001 0.000 0.245 302 V C 2.704 178.740 176.094 -0.097 0.000 1.044 302 V CA 1.022 63.272 62.300 -0.083 0.000 1.036 302 V CB -0.150 31.572 31.823 -0.169 0.000 0.664 302 V HN 0.207 nan 8.190 nan 0.000 0.453 303 L N 0.096 121.246 121.223 -0.122 0.000 2.209 303 L HA 0.150 4.490 4.340 -0.001 0.000 0.207 303 L C 2.564 179.400 176.870 -0.057 0.000 1.094 303 L CA 1.721 56.502 54.840 -0.098 0.000 0.790 303 L CB -1.365 40.626 42.059 -0.114 0.000 0.932 303 L HN 0.242 nan 8.230 nan 0.000 0.447 304 A N 1.212 124.004 122.820 -0.048 0.000 1.881 304 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 304 A C 0.042 177.614 177.584 -0.021 0.000 1.215 304 A CA 2.519 54.538 52.037 -0.031 0.000 0.648 304 A CB -2.186 16.798 19.000 -0.027 0.000 0.832 304 A HN 0.385 nan 8.150 nan 0.000 0.455 305 P HA -0.147 nan 4.420 nan 0.000 0.216 305 P C 1.497 178.795 177.300 -0.004 0.000 1.150 305 P CA 1.314 64.408 63.100 -0.009 0.000 0.837 305 P CB -0.252 31.444 31.700 -0.007 0.000 0.786 306 I N -0.685 119.879 120.570 -0.011 0.000 2.493 306 I HA -0.153 4.016 4.170 -0.001 0.000 0.254 306 I C 2.901 179.018 176.117 -0.001 0.000 1.160 306 I CA 1.076 62.372 61.300 -0.006 0.000 1.445 306 I CB -0.420 37.568 38.000 -0.019 0.000 1.086 306 I HN -0.125 nan 8.210 nan 0.000 0.433 307 R N 0.363 120.858 120.500 -0.009 0.000 2.073 307 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 307 R C 2.550 178.851 176.300 0.002 0.000 1.120 307 R CA 1.999 58.095 56.100 -0.006 0.000 0.967 307 R CB -0.416 29.876 30.300 -0.014 0.000 0.862 307 R HN 0.481 nan 8.270 nan 0.000 0.436 308 T N -0.694 113.859 114.554 -0.001 0.000 2.708 308 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 308 T C 1.917 176.621 174.700 0.008 0.000 1.037 308 T CA 0.885 62.983 62.100 -0.003 0.000 1.146 308 T CB -0.274 68.589 68.868 -0.010 0.000 0.865 308 T HN 0.206 nan 8.240 nan 0.000 0.435 309 R N 0.646 121.164 120.500 0.030 0.000 2.096 309 R HA 0.064 4.403 4.340 -0.001 0.000 0.235 309 R C 2.912 179.306 176.300 0.157 0.000 1.127 309 R CA 1.155 57.306 56.100 0.084 0.000 0.968 309 R CB -0.343 30.032 30.300 0.124 0.000 0.861 309 R HN 0.423 nan 8.270 nan 0.000 0.440 310 R N 0.853 121.411 120.500 0.097 0.000 2.073 310 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 310 R C 2.165 178.514 176.300 0.081 0.000 1.134 310 R CA 1.668 57.822 56.100 0.090 0.000 0.952 310 R CB -0.265 30.054 30.300 0.031 0.000 0.850 310 R HN 0.215 nan 8.270 nan 0.000 0.433 311 A N 0.989 123.832 122.820 0.037 0.000 1.902 311 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 311 A C 2.021 179.606 177.584 0.001 0.000 1.181 311 A CA 1.540 53.586 52.037 0.015 0.000 0.623 311 A CB -0.575 18.425 19.000 -0.002 0.000 0.818 311 A HN 0.521 nan 8.150 nan 0.000 0.443 312 E N -1.237 118.949 120.200 -0.024 0.000 2.033 312 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 312 E C 1.754 178.266 176.600 -0.147 0.000 1.011 312 E CA 1.732 58.066 56.400 -0.108 0.000 0.815 312 E CB -0.300 29.292 29.700 -0.179 0.000 0.755 312 E HN 0.745 nan 8.360 nan 0.000 0.451 313 Y N 1.271 121.546 120.300 -0.041 0.000 2.483 313 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 313 Y C 2.127 178.007 175.900 -0.033 0.000 1.143 313 Y CA 1.039 59.113 58.100 -0.044 0.000 1.289 313 Y CB 0.058 38.482 38.460 -0.060 0.000 0.983 313 Y HN 0.143 nan 8.280 nan 0.000 0.556 314 E N -0.444 119.806 120.200 0.084 0.000 2.152 314 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 314 E C 1.995 178.606 176.600 0.018 0.000 0.983 314 E CA 0.566 56.994 56.400 0.047 0.000 0.818 314 E CB -0.019 29.697 29.700 0.026 0.000 0.758 314 E HN 0.411 nan 8.360 nan 0.000 0.467 315 R N 0.989 121.484 120.500 -0.009 0.000 2.148 315 R HA -0.019 4.321 4.340 -0.001 0.000 0.223 315 R C 0.652 176.937 176.300 -0.024 0.000 1.088 315 R CA 0.645 56.730 56.100 -0.024 0.000 0.985 315 R CB -0.241 30.031 30.300 -0.046 0.000 0.880 315 R HN 0.043 nan 8.270 nan 0.000 0.451 316 D N 1.070 121.455 120.400 -0.026 0.000 3.088 316 D HA 0.142 4.781 4.640 -0.001 0.000 0.310 316 D C -1.494 174.838 176.300 0.052 0.000 1.351 316 D CA -2.300 51.691 54.000 -0.015 0.000 0.921 316 D CB 0.655 41.401 40.800 -0.089 0.000 1.045 316 D HN -0.023 nan 8.370 nan 0.000 0.504 317 P HA -0.158 nan 4.420 nan 0.000 0.217 317 P C 0.768 178.106 177.300 0.064 0.000 1.148 317 P CA 0.922 64.056 63.100 0.058 0.000 0.828 317 P CB 0.614 32.333 31.700 0.031 0.000 0.783 318 D N 0.242 120.672 120.400 0.049 0.000 2.144 318 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 318 D C 2.187 178.534 176.300 0.079 0.000 0.984 318 D CA 1.566 55.595 54.000 0.049 0.000 0.834 318 D CB -0.777 40.042 40.800 0.031 0.000 0.955 318 D HN 0.159 nan 8.370 nan 0.000 0.465 319 A N 0.417 123.300 122.820 0.105 0.000 1.972 319 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 319 A C 2.454 180.172 177.584 0.224 0.000 1.169 319 A CA 1.055 53.191 52.037 0.166 0.000 0.635 319 A CB -0.515 18.588 19.000 0.172 0.000 0.810 319 A HN 0.162 nan 8.150 nan 0.000 0.446 320 V N -0.161 119.876 119.914 0.205 0.000 2.453 320 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 320 V C 2.430 178.614 176.094 0.149 0.000 1.048 320 V CA 1.500 63.886 62.300 0.144 0.000 1.049 320 V CB -0.686 31.188 31.823 0.084 0.000 0.672 320 V HN 0.586 nan 8.190 nan 0.000 0.457 321 L N -0.183 121.100 121.223 0.099 0.000 2.046 321 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 321 L C 2.771 179.679 176.870 0.063 0.000 1.077 321 L CA 1.748 56.624 54.840 0.060 0.000 0.747 321 L CB -0.341 41.741 42.059 0.038 0.000 0.896 321 L HN 0.275 nan 8.230 nan 0.000 0.432 322 R N -0.910 119.645 120.500 0.091 0.000 2.120 322 R HA -0.238 4.102 4.340 -0.001 0.000 0.234 322 R C 2.261 178.628 176.300 0.112 0.000 1.123 322 R CA 1.570 57.720 56.100 0.083 0.000 0.975 322 R CB -0.348 30.008 30.300 0.093 0.000 0.866 322 R HN 0.323 nan 8.270 nan 0.000 0.446 323 F N 0.357 120.298 119.950 -0.015 0.000 2.095 323 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 323 F C 1.957 177.722 175.800 -0.058 0.000 1.104 323 F CA 1.580 59.557 58.000 -0.039 0.000 1.232 323 F CB 0.033 38.995 39.000 -0.063 0.000 0.987 323 F HN -0.062 nan 8.300 nan 0.000 0.475 324 V N -2.193 117.604 119.914 -0.195 0.000 2.500 324 V HA -0.124 3.996 4.120 -0.001 0.000 0.243 324 V C 2.258 178.235 176.094 -0.195 0.000 1.039 324 V CA 1.576 63.697 62.300 -0.298 0.000 1.053 324 V CB -1.500 30.215 31.823 -0.179 0.000 0.695 324 V HN 0.478 nan 8.190 nan 0.000 0.463 325 T N -2.090 112.401 114.554 -0.105 0.000 2.962 325 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 325 T C 1.738 176.386 174.700 -0.088 0.000 1.088 325 T CA 1.806 63.860 62.100 -0.077 0.000 1.127 325 T CB -0.340 68.505 68.868 -0.038 0.000 0.883 325 T HN 0.671 nan 8.240 nan 0.000 0.493 326 E N 0.668 120.806 120.200 -0.103 0.000 2.166 326 E HA 0.167 4.517 4.350 -0.001 0.000 0.192 326 E C 2.428 178.929 176.600 -0.166 0.000 0.967 326 E CA 0.458 56.800 56.400 -0.097 0.000 0.840 326 E CB -0.398 29.270 29.700 -0.052 0.000 0.795 326 E HN 0.599 nan 8.360 nan 0.000 0.470 327 G N 0.321 108.963 108.800 -0.263 0.000 2.421 327 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 327 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 327 G C 1.583 176.289 174.900 -0.324 0.000 1.171 327 G CA 1.402 46.276 45.100 -0.376 0.000 0.775 327 G HN 0.223 nan 8.290 nan 0.000 0.543 328 T N 1.880 116.285 114.554 -0.249 0.000 2.665 328 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 328 T C 2.797 177.431 174.700 -0.109 0.000 1.035 328 T CA 1.843 63.843 62.100 -0.166 0.000 1.151 328 T CB -0.510 68.288 68.868 -0.117 0.000 0.862 328 T HN 0.404 nan 8.240 nan 0.000 0.438 329 A N 1.783 124.545 122.820 -0.096 0.000 1.883 329 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 329 A C 2.252 179.807 177.584 -0.049 0.000 1.186 329 A CA 2.344 54.348 52.037 -0.055 0.000 0.624 329 A CB -0.660 18.311 19.000 -0.048 0.000 0.822 329 A HN 0.471 nan 8.150 nan 0.000 0.444 330 R N -0.378 120.065 120.500 -0.094 0.000 2.070 330 R HA -0.052 4.287 4.340 -0.001 0.000 0.233 330 R C 2.236 178.506 176.300 -0.049 0.000 1.137 330 R CA 2.187 58.237 56.100 -0.083 0.000 0.945 330 R CB -1.231 28.969 30.300 -0.167 0.000 0.845 330 R HN 0.354 nan 8.270 nan 0.000 0.430 331 G N 0.667 109.374 108.800 -0.155 0.000 2.469 331 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 331 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 331 G C 1.558 176.584 174.900 0.211 0.000 1.150 331 G CA 0.657 45.737 45.100 -0.033 0.000 0.763 331 G HN 0.209 nan 8.290 nan 0.000 0.561 332 R N 0.687 121.247 120.500 0.099 0.000 2.083 332 R HA -0.093 4.246 4.340 -0.001 0.000 0.237 332 R C 2.478 178.836 176.300 0.098 0.000 1.137 332 R CA 1.781 57.941 56.100 0.101 0.000 0.951 332 R CB -0.694 29.631 30.300 0.042 0.000 0.851 332 R HN 0.653 nan 8.270 nan 0.000 0.434 333 E N -0.007 120.240 120.200 0.077 0.000 2.110 333 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 333 E C 1.899 178.560 176.600 0.101 0.000 0.988 333 E CA 1.326 57.769 56.400 0.071 0.000 0.804 333 E CB 0.108 29.840 29.700 0.054 0.000 0.745 333 E HN 0.095 nan 8.360 nan 0.000 0.458 334 V N 1.459 121.473 119.914 0.166 0.000 2.261 334 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 334 V C 2.590 178.776 176.094 0.152 0.000 1.047 334 V CA 1.908 64.329 62.300 0.201 0.000 1.015 334 V CB -0.871 31.171 31.823 0.364 0.000 0.642 334 V HN 0.475 nan 8.190 nan 0.000 0.446 335 A N -0.076 122.852 122.820 0.180 0.000 1.940 335 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 335 A C 2.405 179.979 177.584 -0.017 0.000 1.176 335 A CA 2.179 54.212 52.037 -0.006 0.000 0.631 335 A CB -0.801 18.152 19.000 -0.077 0.000 0.814 335 A HN 0.606 nan 8.150 nan 0.000 0.446 336 A N -0.781 122.054 122.820 0.026 0.000 1.940 336 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 336 A C 2.128 179.718 177.584 0.010 0.000 1.176 336 A CA 1.721 53.766 52.037 0.012 0.000 0.631 336 A CB -0.533 18.484 19.000 0.028 0.000 0.814 336 A HN 0.679 nan 8.150 nan 0.000 0.446 337 Q N -1.049 118.765 119.800 0.023 0.000 2.046 337 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 337 Q C 2.252 178.254 176.000 0.003 0.000 0.975 337 Q CA 1.944 57.759 55.803 0.021 0.000 0.836 337 Q CB -0.421 28.337 28.738 0.033 0.000 0.896 337 Q HN 0.681 nan 8.270 nan 0.000 0.428 338 T N 1.744 116.289 114.554 -0.014 0.000 2.684 338 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 338 T C 1.758 176.424 174.700 -0.057 0.000 1.036 338 T CA 0.752 62.827 62.100 -0.042 0.000 1.148 338 T CB -0.144 68.676 68.868 -0.079 0.000 0.863 338 T HN 0.112 nan 8.240 nan 0.000 0.436 339 L N 1.172 122.353 121.223 -0.070 0.000 2.127 339 L HA -0.054 4.286 4.340 -0.001 0.000 0.211 339 L C 2.844 179.683 176.870 -0.052 0.000 1.089 339 L CA 1.815 56.616 54.840 -0.065 0.000 0.757 339 L CB -1.824 40.196 42.059 -0.066 0.000 0.899 339 L HN 0.393 nan 8.230 nan 0.000 0.434 340 G N -1.058 107.724 108.800 -0.030 0.000 2.446 340 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 340 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 340 G C 1.467 176.360 174.900 -0.011 0.000 1.168 340 G CA 0.219 45.310 45.100 -0.014 0.000 0.771 340 G HN 0.404 nan 8.290 nan 0.000 0.551 341 Q N -0.192 119.612 119.800 0.007 0.000 2.172 341 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 341 Q C 2.907 178.941 176.000 0.058 0.000 0.964 341 Q CA 0.699 56.521 55.803 0.033 0.000 0.855 341 Q CB -0.143 28.620 28.738 0.043 0.000 0.918 341 Q HN 0.410 nan 8.270 nan 0.000 0.444 342 V N 1.325 121.267 119.914 0.046 0.000 2.261 342 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 342 V C 2.353 178.465 176.094 0.029 0.000 1.047 342 V CA 1.778 64.162 62.300 0.139 0.000 1.015 342 V CB -0.468 31.382 31.823 0.046 0.000 0.642 342 V HN 0.329 nan 8.190 nan 0.000 0.446 343 R N -0.314 120.119 120.500 -0.112 0.000 2.096 343 R HA -0.224 4.116 4.340 -0.001 0.000 0.240 343 R C 2.520 178.686 176.300 -0.224 0.000 1.139 343 R CA 1.960 57.876 56.100 -0.307 0.000 0.952 343 R CB -0.554 29.328 30.300 -0.697 0.000 0.854 343 R HN 0.433 nan 8.270 nan 0.000 0.436 344 R N 0.941 121.379 120.500 -0.103 0.000 2.081 344 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 344 R C 2.159 178.441 176.300 -0.030 0.000 1.131 344 R CA 1.620 57.715 56.100 -0.008 0.000 0.960 344 R CB -0.270 30.048 30.300 0.031 0.000 0.856 344 R HN 0.244 nan 8.270 nan 0.000 0.436 345 A N 0.963 123.774 122.820 -0.015 0.000 1.933 345 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 345 A C 2.151 179.623 177.584 -0.187 0.000 1.175 345 A CA 1.486 53.511 52.037 -0.020 0.000 0.628 345 A CB -0.354 18.714 19.000 0.114 0.000 0.814 345 A HN 0.385 nan 8.150 nan 0.000 0.444 346 M N -1.843 117.545 119.600 -0.353 0.000 2.619 346 M HA 0.042 4.521 4.480 -0.001 0.000 0.251 346 M C 0.236 176.338 176.300 -0.331 0.000 1.106 346 M CA 0.298 55.200 55.300 -0.663 0.000 1.086 346 M CB 0.262 32.389 32.600 -0.789 0.000 1.465 346 M HN 0.225 nan 8.290 nan 0.000 0.506 347 R N 0.171 120.569 120.500 -0.170 0.000 3.654 347 R HA -0.094 4.246 4.340 -0.001 0.000 0.302 347 R C -0.850 175.429 176.300 -0.035 0.000 1.166 347 R CA 0.386 56.444 56.100 -0.070 0.000 0.810 347 R CB -3.094 27.178 30.300 -0.047 0.000 1.323 347 R HN 0.404 nan 8.270 nan 0.000 0.478 348 L N 0.866 122.057 121.223 -0.052 0.000 2.499 348 L HA 0.121 4.461 4.340 -0.001 0.000 0.273 348 L C 1.338 178.321 176.870 0.188 0.000 1.195 348 L CA -0.170 54.694 54.840 0.040 0.000 0.882 348 L CB 0.056 42.100 42.059 -0.024 0.000 1.133 348 L HN 0.022 nan 8.230 nan 0.000 0.483 349 F N 3.352 123.335 119.950 0.055 0.000 2.548 349 F HA 0.103 4.630 4.527 -0.001 0.000 0.403 349 F C 1.261 177.082 175.800 0.036 0.000 1.004 349 F CA 1.506 59.529 58.000 0.038 0.000 1.177 349 F CB 0.232 39.243 39.000 0.018 0.000 0.974 349 F HN 0.720 nan 8.300 nan 0.000 0.541 350 G N 3.415 111.819 108.800 -0.661 0.000 2.157 350 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.239 350 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.239 350 G C -0.071 174.430 174.900 -0.666 0.000 0.982 350 G CA 0.034 44.751 45.100 -0.639 0.000 0.650 350 G HN 0.876 nan 8.290 nan 0.000 0.527 351 H N 0.000 118.971 119.070 -0.165 0.000 2.539 351 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 351 H CA 0.000 55.989 56.048 -0.098 0.000 1.023 351 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496