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 3jq3_1_A DATA FIRST_RESID 3 DATA SEQUENCE FQNDAKANFP DYANHGCVVG RHLNFEMYQR LFGKKTAHGV TVDKVIQPSV DATA SEQUENCE DNFGNCIGLI AGDEESYEVF KELFDAVINE KHKGFGPNDS QPAPDLDASK DATA SEQUENCE LVGGQFDEKY VKSCRIRTGR GIRGLCYPPS CTRGERREVE RVITTALAGL DATA SEQUENCE SGDLSGTYYP LSKMTPEQEN QLIADHFLFQ KPTGHLMVNS ASVRDWPDAR DATA SEQUENCE GIWHNNEKTF LIWINEEDHM RVISMQKGGN VKAVFERFGR GLNAIAEQMK DATA SEQUENCE KNGREYMWNQ RLGYLCACPS NLGTGLRASV HVQLHQLSKH PKFEDIVVAL DATA SEQUENCE QLQKRGTGGE HTAAVDDVYD ISNAARLKKS EREFVQLLID GVKKLIDMEQ DATA SEQUENCE ALEAGKSIDD LIPA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.820 175.800 0.033 0.000 0.967 3 F CA 0.000 58.015 58.000 0.025 0.000 1.383 3 F CB 0.000 39.016 39.000 0.026 0.000 1.145 4 Q N 3.787 123.058 119.800 -0.882 0.000 2.337 4 Q HA 0.263 4.609 4.340 0.010 0.000 0.270 4 Q C -1.087 174.320 176.000 -0.989 0.000 1.043 4 Q CA -1.090 54.223 55.803 -0.816 0.000 0.794 4 Q CB 2.053 30.609 28.738 -0.304 0.000 1.281 4 Q HN 0.596 nan 8.270 nan 0.000 0.446 5 N N 2.747 121.029 118.700 -0.696 0.000 3.243 5 N HA -0.019 4.728 4.740 0.010 0.000 0.310 5 N C -1.089 174.436 175.510 0.025 0.000 1.313 5 N CA 0.026 52.953 53.050 -0.204 0.000 1.204 5 N CB 0.016 38.521 38.487 0.030 0.000 1.483 5 N HN 0.491 nan 8.380 nan 0.000 0.553 6 D N -1.120 119.235 120.400 -0.075 0.000 2.529 6 D HA 0.304 4.950 4.640 0.010 0.000 0.273 6 D C 1.154 177.177 176.300 -0.460 0.000 1.197 6 D CA -0.618 53.318 54.000 -0.106 0.000 1.070 6 D CB 0.106 40.868 40.800 -0.064 0.000 1.134 6 D HN 0.024 nan 8.370 nan 0.000 0.590 7 A N -0.306 122.116 122.820 -0.664 0.000 1.902 7 A HA -0.216 4.110 4.320 0.010 0.000 0.217 7 A C 1.993 179.658 177.584 0.136 0.000 1.181 7 A CA 2.323 53.909 52.037 -0.752 0.000 0.623 7 A CB -0.936 17.751 19.000 -0.522 0.000 0.818 7 A HN 0.686 nan 8.150 nan 0.000 0.443 8 K N -0.198 120.365 120.400 0.272 0.000 2.103 8 K HA -0.082 4.244 4.320 0.010 0.000 0.207 8 K C 1.903 178.569 176.600 0.110 0.000 1.048 8 K CA 1.410 57.820 56.287 0.205 0.000 0.930 8 K CB -0.328 32.168 32.500 -0.006 0.000 0.716 8 K HN 0.352 nan 8.250 nan 0.000 0.444 9 A N 0.625 123.495 122.820 0.084 0.000 2.067 9 A HA -0.021 4.305 4.320 0.010 0.000 0.217 9 A C 1.401 179.068 177.584 0.138 0.000 1.156 9 A CA 1.045 53.155 52.037 0.122 0.000 0.683 9 A CB -0.157 18.957 19.000 0.189 0.000 0.808 9 A HN 0.390 nan 8.150 nan 0.000 0.455 10 N N -1.420 117.366 118.700 0.143 0.000 2.205 10 N HA 0.102 4.848 4.740 0.010 0.000 0.201 10 N C -0.510 175.079 175.510 0.132 0.000 1.128 10 N CA -0.208 52.958 53.050 0.193 0.000 0.867 10 N CB 0.281 38.937 38.487 0.281 0.000 0.996 10 N HN 0.408 nan 8.380 nan 0.000 0.503 11 F N 4.082 123.987 119.950 -0.075 0.000 2.578 11 F HA 0.176 4.707 4.527 0.008 0.000 0.381 11 F C -1.825 173.749 175.800 -0.377 0.000 1.069 11 F CA -2.056 55.697 58.000 -0.411 0.000 1.231 11 F CB 0.304 39.277 39.000 -0.044 0.000 1.086 11 F HN -0.058 nan 8.300 nan 0.000 0.564 12 P HA 0.017 nan 4.420 nan 0.000 0.269 12 P C -1.054 175.610 177.300 -1.061 0.000 1.209 12 P CA -0.082 62.381 63.100 -1.062 0.000 0.776 12 P CB 0.467 31.322 31.700 -1.408 0.000 0.876 13 D N 1.638 121.626 120.400 -0.687 0.000 2.411 13 D HA 0.074 4.720 4.640 0.010 0.000 0.225 13 D C -0.159 175.864 176.300 -0.462 0.000 1.156 13 D CA -0.156 53.592 54.000 -0.419 0.000 0.874 13 D CB -0.065 40.624 40.800 -0.185 0.000 1.034 13 D HN 0.339 nan 8.370 nan 0.000 0.502 14 Y N 1.656 121.769 120.300 -0.311 0.000 2.490 14 Y HA 0.240 4.799 4.550 0.014 0.000 0.281 14 Y C 1.498 177.407 175.900 0.015 0.000 1.174 14 Y CA -0.443 57.472 58.100 -0.308 0.000 1.295 14 Y CB 0.393 38.659 38.460 -0.324 0.000 1.062 14 Y HN 0.425 nan 8.280 nan 0.000 0.522 15 A N 0.767 123.690 122.820 0.172 0.000 2.561 15 A HA 0.013 4.339 4.320 0.010 0.000 0.234 15 A C 0.927 178.670 177.584 0.265 0.000 1.055 15 A CA 0.501 52.645 52.037 0.178 0.000 0.756 15 A CB -0.143 18.928 19.000 0.118 0.000 0.986 15 A HN 0.722 nan 8.150 nan 0.000 0.505 16 N N -0.893 117.921 118.700 0.189 0.000 2.924 16 N HA -0.168 4.578 4.740 0.010 0.000 0.210 16 N C -0.102 175.503 175.510 0.158 0.000 0.902 16 N CA 2.096 55.252 53.050 0.177 0.000 1.061 16 N CB -1.874 36.750 38.487 0.228 0.000 0.985 16 N HN 0.922 nan 8.380 nan 0.000 0.600 17 H N -0.458 118.665 119.070 0.088 0.000 2.707 17 H HA 0.459 5.021 4.556 0.010 0.000 0.359 17 H C 1.617 176.949 175.328 0.006 0.000 1.113 17 H CA 1.296 57.342 56.048 -0.004 0.000 1.422 17 H CB 0.660 30.383 29.762 -0.064 0.000 1.443 17 H HN 0.287 nan 8.280 nan 0.000 0.591 18 G N 1.196 110.055 108.800 0.097 0.000 3.899 18 G HA2 0.181 4.147 3.960 0.010 0.000 0.293 18 G HA3 0.181 4.147 3.960 0.010 0.000 0.293 18 G C -0.142 174.770 174.900 0.020 0.000 1.054 18 G CA -0.191 44.936 45.100 0.045 0.000 0.846 18 G HN 0.785 nan 8.290 nan 0.000 0.525 19 C N -0.811 118.496 119.300 0.011 0.000 2.459 19 C HA 0.571 5.037 4.460 0.010 0.000 0.374 19 C C 1.810 176.746 174.990 -0.090 0.000 1.241 19 C CA -0.684 58.310 59.018 -0.040 0.000 2.352 19 C CB 1.158 28.866 27.740 -0.053 0.000 2.490 19 C HN 0.071 nan 8.230 nan 0.000 0.583 20 V N 2.534 122.415 119.914 -0.055 0.000 2.427 20 V HA -0.155 3.971 4.120 0.010 0.000 0.248 20 V C 2.443 178.533 176.094 -0.007 0.000 1.051 20 V CA 1.955 64.256 62.300 0.001 0.000 1.048 20 V CB -0.853 30.992 31.823 0.036 0.000 0.666 20 V HN 0.925 nan 8.190 nan 0.000 0.456 21 V N 1.429 121.264 119.914 -0.131 0.000 2.287 21 V HA -0.242 3.884 4.120 0.010 0.000 0.248 21 V C 2.700 178.520 176.094 -0.457 0.000 1.053 21 V CA 2.327 64.496 62.300 -0.218 0.000 1.027 21 V CB -1.554 30.123 31.823 -0.243 0.000 0.646 21 V HN 0.614 nan 8.190 nan 0.000 0.447 22 G N -0.244 108.047 108.800 -0.847 0.000 2.462 22 G HA2 -0.234 3.732 3.960 0.010 0.000 0.220 22 G HA3 -0.234 3.732 3.960 0.010 0.000 0.220 22 G C 1.625 176.229 174.900 -0.493 0.000 1.121 22 G CA 0.479 44.842 45.100 -1.228 0.000 0.758 22 G HN 0.500 nan 8.290 nan 0.000 0.559 23 R N -0.862 119.434 120.500 -0.340 0.000 2.317 23 R HA 0.177 4.523 4.340 0.010 0.000 0.208 23 R C 1.145 177.162 176.300 -0.471 0.000 0.914 23 R CA 0.246 56.144 56.100 -0.337 0.000 1.060 23 R CB 0.099 30.188 30.300 -0.352 0.000 1.015 23 R HN 0.433 nan 8.270 nan 0.000 0.498 24 H N -1.143 117.864 119.070 -0.106 0.000 2.926 24 H HA 0.095 4.656 4.556 0.009 0.000 0.249 24 H C 0.141 175.469 175.328 -0.000 0.000 0.963 24 H CA -0.144 55.879 56.048 -0.041 0.000 1.158 24 H CB 0.623 30.358 29.762 -0.044 0.000 1.445 24 H HN -0.044 nan 8.280 nan 0.000 0.452 25 L N 4.861 126.133 121.223 0.080 0.000 2.423 25 L HA 0.125 4.471 4.340 0.010 0.000 0.249 25 L C 0.115 177.172 176.870 0.312 0.000 1.276 25 L CA -0.540 54.403 54.840 0.172 0.000 1.199 25 L CB -0.863 41.286 42.059 0.150 0.000 1.407 25 L HN 0.219 nan 8.230 nan 0.000 0.410 26 N N 0.013 118.862 118.700 0.248 0.000 2.354 26 N HA -0.040 4.706 4.740 0.010 0.000 0.246 26 N C 0.838 176.454 175.510 0.177 0.000 1.285 26 N CA -0.183 53.029 53.050 0.271 0.000 0.925 26 N CB 0.076 38.644 38.487 0.135 0.000 1.174 26 N HN 0.266 nan 8.380 nan 0.000 0.478 27 F N -0.042 119.690 119.950 -0.364 0.000 2.171 27 F HA -0.161 4.373 4.527 0.010 0.000 0.300 27 F C 2.254 177.939 175.800 -0.192 0.000 1.090 27 F CA 1.887 59.448 58.000 -0.731 0.000 1.293 27 F CB -0.289 38.134 39.000 -0.962 0.000 1.013 27 F HN 0.790 nan 8.300 nan 0.000 0.486 28 E N 0.679 120.820 120.200 -0.098 0.000 2.065 28 E HA -0.339 4.017 4.350 0.010 0.000 0.201 28 E C 2.269 178.793 176.600 -0.126 0.000 1.016 28 E CA 2.524 58.863 56.400 -0.102 0.000 0.818 28 E CB -0.779 28.922 29.700 0.002 0.000 0.749 28 E HN 0.574 nan 8.360 nan 0.000 0.453 29 M N -1.224 118.363 119.600 -0.022 0.000 2.156 29 M HA -0.126 4.360 4.480 0.010 0.000 0.264 29 M C 2.047 178.374 176.300 0.045 0.000 1.067 29 M CA 1.650 56.973 55.300 0.038 0.000 1.131 29 M CB -0.300 32.367 32.600 0.111 0.000 1.368 29 M HN 0.296 nan 8.290 nan 0.000 0.416 30 Y N 1.329 121.587 120.300 -0.071 0.000 2.081 30 Y HA -0.381 4.174 4.550 0.008 0.000 0.280 30 Y C 2.509 178.324 175.900 -0.142 0.000 1.163 30 Y CA 2.644 60.735 58.100 -0.016 0.000 1.135 30 Y CB -0.808 37.737 38.460 0.142 0.000 0.970 30 Y HN 0.417 nan 8.280 nan 0.000 0.498 31 Q N 0.594 120.103 119.800 -0.485 0.000 2.112 31 Q HA -0.252 4.094 4.340 0.010 0.000 0.206 31 Q C 2.442 178.320 176.000 -0.204 0.000 0.987 31 Q CA 2.274 57.782 55.803 -0.492 0.000 0.858 31 Q CB -0.461 27.885 28.738 -0.653 0.000 0.905 31 Q HN 0.458 nan 8.270 nan 0.000 0.420 32 R N -0.674 119.743 120.500 -0.139 0.000 2.075 32 R HA -0.042 4.304 4.340 0.010 0.000 0.232 32 R C 2.087 178.386 176.300 -0.000 0.000 1.126 32 R CA 1.492 57.563 56.100 -0.048 0.000 0.963 32 R CB -0.151 30.137 30.300 -0.020 0.000 0.858 32 R HN 0.387 nan 8.270 nan 0.000 0.435 33 L N -0.391 120.844 121.223 0.020 0.000 2.341 33 L HA -0.038 4.308 4.340 0.010 0.000 0.214 33 L C 2.085 178.999 176.870 0.073 0.000 1.115 33 L CA 0.017 54.927 54.840 0.118 0.000 0.820 33 L CB -0.401 41.784 42.059 0.211 0.000 0.944 33 L HN 0.124 nan 8.230 nan 0.000 0.452 34 F N 1.921 121.711 119.950 -0.267 0.000 2.063 34 F HA -0.243 4.289 4.527 0.009 0.000 0.298 34 F C 2.103 177.829 175.800 -0.124 0.000 1.109 34 F CA 1.916 59.697 58.000 -0.365 0.000 1.212 34 F CB -0.551 38.151 39.000 -0.497 0.000 0.973 34 F HN 0.005 nan 8.300 nan 0.000 0.480 35 G N 0.189 108.894 108.800 -0.158 0.000 2.985 35 G HA2 0.018 3.985 3.960 0.010 0.000 0.209 35 G HA3 0.018 3.985 3.960 0.010 0.000 0.209 35 G C 0.565 175.398 174.900 -0.111 0.000 1.165 35 G CA -0.330 44.641 45.100 -0.214 0.000 0.776 35 G HN 0.218 nan 8.290 nan 0.000 0.541 36 K N 0.530 120.914 120.400 -0.026 0.000 2.258 36 K HA 0.481 4.807 4.320 0.010 0.000 0.264 36 K C -0.308 176.319 176.600 0.044 0.000 1.007 36 K CA 0.332 56.614 56.287 -0.008 0.000 0.941 36 K CB 0.793 33.275 32.500 -0.031 0.000 0.966 36 K HN 0.008 nan 8.250 nan 0.000 0.480 37 K N 0.709 121.089 120.400 -0.035 0.000 2.523 37 K HA 0.167 4.493 4.320 0.010 0.000 0.257 37 K C -0.511 176.052 176.600 -0.062 0.000 0.932 37 K CA -0.679 55.620 56.287 0.019 0.000 0.812 37 K CB 2.072 34.578 32.500 0.009 0.000 1.326 37 K HN 0.758 nan 8.250 nan 0.000 0.433 38 T N -1.723 112.828 114.554 -0.006 0.000 2.770 38 T HA 0.279 4.635 4.350 0.010 0.000 0.281 38 T C 1.321 175.993 174.700 -0.047 0.000 0.981 38 T CA -0.069 62.010 62.100 -0.035 0.000 0.955 38 T CB 1.083 69.986 68.868 0.059 0.000 1.060 38 T HN 0.590 nan 8.240 nan 0.000 0.531 39 A N -0.440 122.309 122.820 -0.118 0.000 2.125 39 A HA -0.020 4.306 4.320 0.010 0.000 0.219 39 A C 1.699 179.103 177.584 -0.299 0.000 1.156 39 A CA 1.266 53.163 52.037 -0.234 0.000 0.671 39 A CB -1.146 17.654 19.000 -0.333 0.000 0.794 39 A HN 0.990 nan 8.150 nan 0.000 0.459 40 H N -2.088 116.986 119.070 0.008 0.000 2.586 40 H HA 0.384 4.946 4.556 0.009 0.000 0.273 40 H C 1.432 176.779 175.328 0.032 0.000 0.997 40 H CA 0.471 56.530 56.048 0.018 0.000 1.177 40 H CB 0.525 30.299 29.762 0.020 0.000 1.471 40 H HN 0.542 nan 8.280 nan 0.000 0.538 41 G N 0.647 109.513 108.800 0.109 0.000 2.141 41 G HA2 -0.289 3.677 3.960 0.010 0.000 0.242 41 G HA3 -0.289 3.677 3.960 0.010 0.000 0.242 41 G C 0.051 175.023 174.900 0.119 0.000 0.982 41 G CA 0.178 45.331 45.100 0.088 0.000 0.662 41 G HN 0.220 nan 8.290 nan 0.000 0.527 42 V N 2.291 122.308 119.914 0.171 0.000 2.521 42 V HA 0.513 4.639 4.120 0.010 0.000 0.286 42 V C 1.193 177.463 176.094 0.293 0.000 1.034 42 V CA 0.734 63.159 62.300 0.208 0.000 1.045 42 V CB 0.769 32.746 31.823 0.256 0.000 0.974 42 V HN 0.757 nan 8.190 nan 0.000 0.480 43 T N 1.456 116.105 114.554 0.158 0.000 2.949 43 T HA 0.434 4.790 4.350 0.010 0.000 0.287 43 T C 0.971 175.500 174.700 -0.285 0.000 1.034 43 T CA -0.105 62.062 62.100 0.113 0.000 1.018 43 T CB 1.762 70.626 68.868 -0.006 0.000 1.135 43 T HN 0.225 nan 8.240 nan 0.000 0.532 44 V N 0.624 120.259 119.914 -0.464 0.000 2.343 44 V HA -0.142 3.984 4.120 0.010 0.000 0.247 44 V C 2.016 177.966 176.094 -0.241 0.000 1.051 44 V CA 2.283 64.182 62.300 -0.668 0.000 1.036 44 V CB -0.970 30.672 31.823 -0.302 0.000 0.654 44 V HN 0.908 nan 8.190 nan 0.000 0.451 45 D N -0.061 120.304 120.400 -0.058 0.000 2.123 45 D HA -0.213 4.433 4.640 0.010 0.000 0.196 45 D C 2.101 178.388 176.300 -0.021 0.000 0.992 45 D CA 1.805 55.832 54.000 0.045 0.000 0.833 45 D CB -0.219 40.641 40.800 0.099 0.000 0.954 45 D HN 0.445 nan 8.370 nan 0.000 0.455 46 K N 1.092 121.462 120.400 -0.050 0.000 2.009 46 K HA -0.145 4.181 4.320 0.010 0.000 0.210 46 K C 2.033 178.606 176.600 -0.045 0.000 1.049 46 K CA 1.614 57.885 56.287 -0.025 0.000 0.929 46 K CB -0.607 31.895 32.500 0.003 0.000 0.714 46 K HN 0.166 nan 8.250 nan 0.000 0.440 47 V N -0.163 119.680 119.914 -0.119 0.000 2.913 47 V HA -0.043 4.083 4.120 0.010 0.000 0.260 47 V C 1.817 177.833 176.094 -0.131 0.000 1.098 47 V CA 1.718 63.953 62.300 -0.109 0.000 1.121 47 V CB -0.927 30.800 31.823 -0.160 0.000 0.714 47 V HN 0.462 nan 8.190 nan 0.000 0.487 48 I N -3.141 117.361 120.570 -0.113 0.000 4.057 48 I HA 0.264 4.440 4.170 0.010 0.000 0.334 48 I C 2.121 178.213 176.117 -0.043 0.000 1.308 48 I CA 0.557 61.812 61.300 -0.075 0.000 1.125 48 I CB -0.036 37.947 38.000 -0.029 0.000 1.034 48 I HN 0.281 nan 8.210 nan 0.000 0.401 49 Q N 2.909 122.688 119.800 -0.035 0.000 2.096 49 Q HA -0.120 4.226 4.340 0.010 0.000 0.208 49 Q C -0.619 175.367 176.000 -0.024 0.000 0.993 49 Q CA 2.797 58.583 55.803 -0.028 0.000 0.862 49 Q CB -1.534 27.202 28.738 -0.004 0.000 0.915 49 Q HN 0.357 nan 8.270 nan 0.000 0.416 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.302 178.600 177.300 -0.003 0.000 1.150 50 P CA 2.086 65.191 63.100 0.010 0.000 0.837 50 P CB -0.384 31.330 31.700 0.022 0.000 0.786 51 S N -1.158 114.534 115.700 -0.013 0.000 2.382 51 S HA -0.121 4.355 4.470 0.010 0.000 0.228 51 S C 1.958 176.543 174.600 -0.025 0.000 1.027 51 S CA 1.500 59.701 58.200 0.002 0.000 0.991 51 S CB -1.675 61.528 63.200 0.006 0.000 0.823 51 S HN -0.033 nan 8.310 nan 0.000 0.469 52 V N 2.595 122.438 119.914 -0.118 0.000 2.379 52 V HA -0.101 4.025 4.120 0.010 0.000 0.245 52 V C 2.404 178.412 176.094 -0.144 0.000 1.044 52 V CA 1.992 64.097 62.300 -0.324 0.000 1.036 52 V CB -0.794 30.816 31.823 -0.356 0.000 0.664 52 V HN 0.437 nan 8.190 nan 0.000 0.453 53 D N 0.008 120.373 120.400 -0.057 0.000 2.178 53 D HA -0.061 4.585 4.640 0.010 0.000 0.202 53 D C 0.992 177.304 176.300 0.019 0.000 0.974 53 D CA 0.879 54.884 54.000 0.009 0.000 0.841 53 D CB -0.231 40.586 40.800 0.028 0.000 0.953 53 D HN 0.403 nan 8.370 nan 0.000 0.478 54 N N -0.466 118.220 118.700 -0.024 0.000 2.421 54 N HA 0.097 4.843 4.740 0.010 0.000 0.285 54 N C -0.321 175.137 175.510 -0.086 0.000 1.027 54 N CA -0.320 52.696 53.050 -0.056 0.000 0.918 54 N CB 0.655 39.089 38.487 -0.088 0.000 1.152 54 N HN -0.252 nan 8.380 nan 0.000 0.485 55 F N 0.517 120.353 119.950 -0.189 0.000 2.754 55 F HA 0.371 4.904 4.527 0.011 0.000 0.297 55 F C 1.839 177.548 175.800 -0.152 0.000 1.122 55 F CA -0.068 57.742 58.000 -0.317 0.000 1.400 55 F CB -0.204 38.566 39.000 -0.383 0.000 1.117 55 F HN 0.499 nan 8.300 nan 0.000 0.587 56 G N 0.418 109.241 108.800 0.039 0.000 2.583 56 G HA2 -0.032 3.934 3.960 0.010 0.000 0.275 56 G HA3 -0.032 3.934 3.960 0.010 0.000 0.275 56 G C 0.230 175.146 174.900 0.026 0.000 1.342 56 G CA -0.538 44.576 45.100 0.022 0.000 1.030 56 G HN 0.273 nan 8.290 nan 0.000 0.520 57 N N -0.172 118.542 118.700 0.024 0.000 3.303 57 N HA 0.077 4.823 4.740 0.010 0.000 0.304 57 N C 0.661 176.184 175.510 0.021 0.000 1.302 57 N CA -0.338 52.725 53.050 0.022 0.000 1.213 57 N CB -0.880 37.620 38.487 0.021 0.000 1.481 57 N HN 0.579 nan 8.380 nan 0.000 0.546 58 C N -1.402 117.910 119.300 0.020 0.000 2.574 58 C HA 0.492 4.958 4.460 0.010 0.000 0.335 58 C C 2.047 177.038 174.990 0.002 0.000 1.493 58 C CA -1.030 57.999 59.018 0.019 0.000 2.217 58 C CB -0.414 27.339 27.740 0.021 0.000 2.056 58 C HN 0.553 nan 8.230 nan 0.000 0.607 59 I N 0.119 120.688 120.570 -0.002 0.000 3.039 59 I HA 0.295 4.471 4.170 0.010 0.000 0.270 59 I C 1.967 178.063 176.117 -0.036 0.000 1.150 59 I CA 1.487 62.775 61.300 -0.020 0.000 1.448 59 I CB -0.194 37.796 38.000 -0.016 0.000 1.197 59 I HN 1.089 nan 8.210 nan 0.000 0.450 60 G N 1.831 110.620 108.800 -0.019 0.000 2.220 60 G HA2 -0.304 3.662 3.960 0.010 0.000 0.269 60 G HA3 -0.304 3.662 3.960 0.010 0.000 0.269 60 G C 0.026 174.893 174.900 -0.055 0.000 0.977 60 G CA 0.565 45.650 45.100 -0.026 0.000 0.634 60 G HN 0.352 nan 8.290 nan 0.000 0.539 61 L N 0.697 121.874 121.223 -0.077 0.000 2.282 61 L HA 0.861 5.207 4.340 0.010 0.000 0.288 61 L C -0.001 176.850 176.870 -0.032 0.000 1.033 61 L CA -0.736 54.018 54.840 -0.144 0.000 0.807 61 L CB 1.420 43.309 42.059 -0.284 0.000 1.209 61 L HN 0.267 nan 8.230 nan 0.000 0.423 62 I N 3.380 123.951 120.570 0.001 0.000 2.656 62 I HA 0.681 4.857 4.170 0.010 0.000 0.292 62 I C -0.758 175.461 176.117 0.171 0.000 1.144 62 I CA -0.586 60.767 61.300 0.088 0.000 1.038 62 I CB 1.926 39.954 38.000 0.047 0.000 1.244 62 I HN 0.693 nan 8.210 nan 0.000 0.420 63 A N 4.347 127.262 122.820 0.157 0.000 2.301 63 A HA 0.573 4.899 4.320 0.010 0.000 0.298 63 A C 0.884 178.625 177.584 0.262 0.000 1.185 63 A CA 0.125 52.247 52.037 0.141 0.000 0.830 63 A CB 1.011 19.904 19.000 -0.178 0.000 1.112 63 A HN 0.989 nan 8.150 nan 0.000 0.508 64 G N 1.303 110.249 108.800 0.243 0.000 2.430 64 G HA2 0.261 4.227 3.960 0.010 0.000 0.216 64 G HA3 0.261 4.227 3.960 0.010 0.000 0.216 64 G C 0.225 175.251 174.900 0.210 0.000 1.146 64 G CA 1.103 46.340 45.100 0.230 0.000 0.793 64 G HN 0.880 nan 8.290 nan 0.000 0.537 65 D N -2.325 118.172 120.400 0.160 0.000 2.664 65 D HA 0.137 4.783 4.640 0.010 0.000 0.292 65 D C 0.745 177.018 176.300 -0.044 0.000 1.214 65 D CA -0.684 53.232 54.000 -0.140 0.000 0.932 65 D CB 0.725 41.469 40.800 -0.094 0.000 1.420 65 D HN 0.002 nan 8.370 nan 0.000 0.471 66 E N -0.353 119.749 120.200 -0.163 0.000 2.077 66 E HA -0.241 4.115 4.350 0.010 0.000 0.193 66 E C 0.922 177.606 176.600 0.141 0.000 0.989 66 E CA 1.449 57.895 56.400 0.076 0.000 0.800 66 E CB 0.067 29.779 29.700 0.022 0.000 0.746 66 E HN 0.440 nan 8.360 nan 0.000 0.452 67 E N 0.198 120.451 120.200 0.089 0.000 2.333 67 E HA -0.101 4.255 4.350 0.010 0.000 0.198 67 E C 1.949 178.559 176.600 0.016 0.000 1.007 67 E CA 0.825 57.257 56.400 0.053 0.000 0.845 67 E CB -0.029 29.697 29.700 0.044 0.000 0.766 67 E HN 0.120 nan 8.360 nan 0.000 0.507 68 S N 0.009 115.730 115.700 0.036 0.000 2.387 68 S HA -0.189 4.287 4.470 0.010 0.000 0.230 68 S C 1.301 175.779 174.600 -0.203 0.000 1.035 68 S CA 1.092 59.312 58.200 0.033 0.000 1.014 68 S CB -0.364 62.816 63.200 -0.033 0.000 0.836 68 S HN 0.394 nan 8.310 nan 0.000 0.466 69 Y N 1.871 121.991 120.300 -0.301 0.000 2.574 69 Y HA -0.060 4.495 4.550 0.008 0.000 0.294 69 Y C 2.359 178.180 175.900 -0.131 0.000 1.142 69 Y CA 0.964 58.824 58.100 -0.400 0.000 1.314 69 Y CB -0.256 38.001 38.460 -0.339 0.000 0.991 69 Y HN 0.553 nan 8.280 nan 0.000 0.555 70 E N -1.832 118.381 120.200 0.022 0.000 2.256 70 E HA -0.017 4.339 4.350 0.010 0.000 0.198 70 E C 1.703 178.260 176.600 -0.073 0.000 0.908 70 E CA 0.779 57.176 56.400 -0.004 0.000 0.915 70 E CB -0.714 28.974 29.700 -0.019 0.000 0.890 70 E HN 0.125 nan 8.360 nan 0.000 0.484 71 V N 0.424 120.216 119.914 -0.203 0.000 2.548 71 V HA -0.082 4.044 4.120 0.010 0.000 0.249 71 V C 0.775 176.546 176.094 -0.539 0.000 1.055 71 V CA 1.195 63.219 62.300 -0.458 0.000 1.065 71 V CB -0.454 30.918 31.823 -0.751 0.000 0.681 71 V HN 0.257 nan 8.190 nan 0.000 0.462 72 F N -0.243 119.784 119.950 0.128 0.000 2.923 72 F HA 0.370 4.901 4.527 0.007 0.000 0.314 72 F C 1.527 177.510 175.800 0.305 0.000 1.196 72 F CA -0.751 57.378 58.000 0.216 0.000 1.320 72 F CB -0.293 38.894 39.000 0.311 0.000 0.953 72 F HN -0.069 nan 8.300 nan 0.000 0.505 73 K N 1.546 122.107 120.400 0.268 0.000 2.063 73 K HA -0.240 4.086 4.320 0.010 0.000 0.208 73 K C 2.050 178.800 176.600 0.248 0.000 1.048 73 K CA 2.195 58.628 56.287 0.243 0.000 0.928 73 K CB 0.071 32.645 32.500 0.124 0.000 0.713 73 K HN 0.611 nan 8.250 nan 0.000 0.442 74 E N 0.269 120.586 120.200 0.196 0.000 2.208 74 E HA -0.180 4.176 4.350 0.010 0.000 0.193 74 E C 2.023 178.705 176.600 0.137 0.000 0.988 74 E CA 0.651 57.139 56.400 0.146 0.000 0.828 74 E CB -0.138 29.629 29.700 0.111 0.000 0.763 74 E HN 0.212 nan 8.360 nan 0.000 0.478 75 L N 0.134 121.455 121.223 0.164 0.000 2.068 75 L HA 0.085 4.431 4.340 0.010 0.000 0.204 75 L C 1.965 178.823 176.870 -0.020 0.000 1.076 75 L CA 1.520 56.387 54.840 0.044 0.000 0.753 75 L CB -0.619 41.433 42.059 -0.012 0.000 0.910 75 L HN 0.086 nan 8.230 nan 0.000 0.439 76 F N 0.422 120.422 119.950 0.083 0.000 2.134 76 F HA -0.211 4.319 4.527 0.004 0.000 0.299 76 F C 2.247 178.105 175.800 0.096 0.000 1.097 76 F CA 1.689 59.747 58.000 0.096 0.000 1.264 76 F CB -0.594 38.506 39.000 0.166 0.000 1.001 76 F HN 0.179 nan 8.300 nan 0.000 0.479 77 D N -0.010 120.555 120.400 0.276 0.000 2.117 77 D HA -0.155 4.491 4.640 0.010 0.000 0.197 77 D C 2.309 178.658 176.300 0.082 0.000 0.987 77 D CA 1.376 55.489 54.000 0.188 0.000 0.829 77 D CB -0.611 40.285 40.800 0.160 0.000 0.961 77 D HN 0.224 nan 8.370 nan 0.000 0.460 78 A N 0.343 123.152 122.820 -0.019 0.000 1.877 78 A HA -0.141 4.185 4.320 0.010 0.000 0.216 78 A C 2.495 179.848 177.584 -0.385 0.000 1.186 78 A CA 1.392 53.292 52.037 -0.228 0.000 0.620 78 A CB -0.797 18.015 19.000 -0.313 0.000 0.822 78 A HN 0.145 nan 8.150 nan 0.000 0.443 79 V N 0.220 119.966 119.914 -0.280 0.000 2.307 79 V HA -0.264 3.862 4.120 0.010 0.000 0.245 79 V C 2.439 178.527 176.094 -0.011 0.000 1.045 79 V CA 2.015 64.204 62.300 -0.184 0.000 1.024 79 V CB -0.741 31.004 31.823 -0.130 0.000 0.651 79 V HN 0.564 nan 8.190 nan 0.000 0.449 80 I N 0.715 121.347 120.570 0.104 0.000 2.208 80 I HA -0.301 3.875 4.170 0.010 0.000 0.245 80 I C 2.469 178.720 176.117 0.222 0.000 1.097 80 I CA 2.153 63.587 61.300 0.225 0.000 1.363 80 I CB -0.548 37.568 38.000 0.194 0.000 1.051 80 I HN 0.423 nan 8.210 nan 0.000 0.413 81 N N 0.924 119.720 118.700 0.160 0.000 2.069 81 N HA -0.281 4.465 4.740 0.010 0.000 0.191 81 N C 1.808 177.397 175.510 0.132 0.000 1.031 81 N CA 1.952 55.106 53.050 0.173 0.000 0.852 81 N CB -0.095 38.459 38.487 0.112 0.000 1.018 81 N HN 0.407 nan 8.380 nan 0.000 0.423 82 E N -0.382 119.857 120.200 0.065 0.000 2.046 82 E HA -0.205 4.151 4.350 0.010 0.000 0.190 82 E C 1.782 178.410 176.600 0.046 0.000 0.982 82 E CA 0.901 57.343 56.400 0.071 0.000 0.800 82 E CB -0.126 29.634 29.700 0.099 0.000 0.756 82 E HN 0.176 nan 8.360 nan 0.000 0.449 83 K N 0.573 120.979 120.400 0.010 0.000 2.032 83 K HA -0.160 4.166 4.320 0.010 0.000 0.209 83 K C 1.281 177.774 176.600 -0.179 0.000 1.048 83 K CA 1.705 57.928 56.287 -0.106 0.000 0.927 83 K CB -0.320 32.072 32.500 -0.180 0.000 0.712 83 K HN 0.291 nan 8.250 nan 0.000 0.441 84 H N 0.822 119.905 119.070 0.022 0.000 2.610 84 H HA 0.143 4.699 4.556 -0.001 0.000 0.302 84 H C -0.373 174.998 175.328 0.071 0.000 1.063 84 H CA -0.008 56.056 56.048 0.025 0.000 1.159 84 H CB 0.163 29.906 29.762 -0.031 0.000 1.427 84 H HN 0.048 nan 8.280 nan 0.000 0.553 85 K N 0.626 121.101 120.400 0.126 0.000 3.689 85 K HA -0.188 4.138 4.320 0.010 0.000 0.276 85 K C 0.417 177.103 176.600 0.143 0.000 0.932 85 K CA 0.845 57.198 56.287 0.110 0.000 0.758 85 K CB -1.605 30.944 32.500 0.083 0.000 1.500 85 K HN 0.893 nan 8.250 nan 0.000 0.448 86 G N 0.172 109.072 108.800 0.166 0.000 3.055 86 G HA2 -0.005 3.961 3.960 0.010 0.000 0.654 86 G HA3 -0.005 3.961 3.960 0.010 0.000 0.654 86 G C -0.917 174.138 174.900 0.260 0.000 1.134 86 G CA -0.547 44.650 45.100 0.162 0.000 1.049 86 G HN 0.473 nan 8.290 nan 0.000 0.458 87 F N 2.853 122.832 119.950 0.049 0.000 3.361 87 F HA 0.549 5.089 4.527 0.023 0.000 0.390 87 F C 0.716 176.528 175.800 0.020 0.000 1.251 87 F CA 0.233 58.251 58.000 0.029 0.000 1.260 87 F CB 0.759 39.774 39.000 0.024 0.000 1.847 87 F HN 0.774 nan 8.300 nan 0.000 0.673 88 G N 3.953 112.643 108.800 -0.185 0.000 2.653 88 G HA2 0.315 4.281 3.960 0.010 0.000 0.265 88 G HA3 0.315 4.281 3.960 0.010 0.000 0.265 88 G C -1.962 172.846 174.900 -0.154 0.000 1.237 88 G CA -1.076 43.954 45.100 -0.116 0.000 0.946 88 G HN 0.401 nan 8.290 nan 0.000 0.522 89 P HA -0.008 nan 4.420 nan 0.000 0.223 89 P C 0.939 178.185 177.300 -0.091 0.000 1.151 89 P CA 1.058 64.134 63.100 -0.039 0.000 0.787 89 P CB 0.192 31.887 31.700 -0.010 0.000 0.788 90 N N -1.423 117.196 118.700 -0.135 0.000 2.236 90 N HA 0.032 4.778 4.740 0.010 0.000 0.196 90 N C -0.082 175.301 175.510 -0.212 0.000 1.114 90 N CA -0.199 52.770 53.050 -0.134 0.000 0.859 90 N CB 0.098 38.529 38.487 -0.094 0.000 0.982 90 N HN 0.048 nan 8.380 nan 0.000 0.493 91 D N 0.742 120.910 120.400 -0.386 0.000 2.372 91 D HA 0.085 4.731 4.640 0.010 0.000 0.243 91 D C -0.282 175.714 176.300 -0.506 0.000 1.121 91 D CA 0.634 54.279 54.000 -0.593 0.000 0.898 91 D CB 1.595 41.712 40.800 -1.138 0.000 1.202 91 D HN -0.044 nan 8.370 nan 0.000 0.428 92 S N 1.070 116.625 115.700 -0.241 0.000 2.536 92 S HA 0.239 4.715 4.470 0.010 0.000 0.287 92 S C -0.668 174.019 174.600 0.144 0.000 1.101 92 S CA -0.824 57.372 58.200 -0.006 0.000 0.950 92 S CB 1.741 64.922 63.200 -0.032 0.000 1.056 92 S HN 0.304 nan 8.310 nan 0.000 0.481 93 Q N 3.623 123.542 119.800 0.198 0.000 2.332 93 Q HA 0.419 4.765 4.340 0.010 0.000 0.263 93 Q C -2.462 173.597 176.000 0.098 0.000 0.979 93 Q CA -0.999 54.889 55.803 0.141 0.000 0.885 93 Q CB 0.491 29.247 28.738 0.030 0.000 1.218 93 Q HN 0.400 nan 8.270 nan 0.000 0.405 94 P HA 0.100 nan 4.420 nan 0.000 0.269 94 P C -1.252 176.137 177.300 0.147 0.000 1.215 94 P CA -0.033 63.124 63.100 0.095 0.000 0.780 94 P CB 0.568 32.304 31.700 0.060 0.000 0.898 95 A N 4.444 127.355 122.820 0.152 0.000 2.555 95 A HA 0.235 4.561 4.320 0.010 0.000 0.233 95 A C -1.910 175.775 177.584 0.168 0.000 1.060 95 A CA -0.646 51.505 52.037 0.188 0.000 0.759 95 A CB -1.520 17.553 19.000 0.121 0.000 0.995 95 A HN 0.431 nan 8.150 nan 0.000 0.506 96 P HA 0.146 nan 4.420 nan 0.000 0.265 96 P C -0.793 176.606 177.300 0.165 0.000 1.187 96 P CA 0.383 63.603 63.100 0.201 0.000 0.766 96 P CB 0.443 32.242 31.700 0.165 0.000 0.820 97 D N 2.620 123.154 120.400 0.223 0.000 2.402 97 D HA 0.201 4.847 4.640 0.010 0.000 0.252 97 D C -0.323 176.179 176.300 0.336 0.000 1.294 97 D CA -0.255 53.873 54.000 0.212 0.000 0.948 97 D CB 0.502 41.406 40.800 0.174 0.000 1.202 97 D HN 0.177 nan 8.370 nan 0.000 0.561 98 L N 2.147 123.509 121.223 0.232 0.000 2.965 98 L HA 0.261 4.607 4.340 0.010 0.000 0.254 98 L C 0.446 177.330 176.870 0.023 0.000 1.220 98 L CA -0.275 54.640 54.840 0.125 0.000 1.023 98 L CB 0.472 42.501 42.059 -0.049 0.000 1.355 98 L HN 0.196 nan 8.230 nan 0.000 0.545 99 D N 1.188 121.711 120.400 0.204 0.000 2.402 99 D HA 0.212 4.858 4.640 0.010 0.000 0.235 99 D C 1.087 177.562 176.300 0.292 0.000 1.226 99 D CA 0.060 54.154 54.000 0.157 0.000 0.918 99 D CB 1.727 42.595 40.800 0.115 0.000 1.043 99 D HN 0.209 nan 8.370 nan 0.000 0.506 100 A N 2.829 125.793 122.820 0.239 0.000 2.019 100 A HA -0.150 4.176 4.320 0.010 0.000 0.219 100 A C 2.074 179.778 177.584 0.201 0.000 1.164 100 A CA 1.533 53.797 52.037 0.378 0.000 0.644 100 A CB -0.327 18.825 19.000 0.252 0.000 0.805 100 A HN 0.563 nan 8.150 nan 0.000 0.449 101 S N -0.486 115.286 115.700 0.121 0.000 2.515 101 S HA -0.024 4.452 4.470 0.010 0.000 0.231 101 S C 1.412 176.051 174.600 0.065 0.000 0.987 101 S CA 1.069 59.313 58.200 0.073 0.000 0.936 101 S CB -0.251 62.977 63.200 0.047 0.000 0.766 101 S HN 0.598 nan 8.310 nan 0.000 0.528 102 K N 0.480 120.931 120.400 0.086 0.000 2.444 102 K HA 0.308 4.634 4.320 0.010 0.000 0.193 102 K C -0.010 176.613 176.600 0.039 0.000 1.024 102 K CA -0.095 56.228 56.287 0.060 0.000 1.077 102 K CB -0.064 32.478 32.500 0.070 0.000 0.833 102 K HN 0.419 nan 8.250 nan 0.000 0.517 103 L N 1.562 122.813 121.223 0.045 0.000 2.417 103 L HA 0.133 4.479 4.340 0.010 0.000 0.268 103 L C -0.102 176.759 176.870 -0.016 0.000 1.158 103 L CA -0.544 54.296 54.840 -0.000 0.000 0.819 103 L CB 1.108 43.165 42.059 -0.003 0.000 1.112 103 L HN -0.210 nan 8.230 nan 0.000 0.458 104 V N 1.638 121.529 119.914 -0.038 0.000 2.357 104 V HA 0.439 4.565 4.120 0.010 0.000 0.284 104 V C 0.654 176.706 176.094 -0.069 0.000 1.018 104 V CA -0.224 62.052 62.300 -0.040 0.000 0.841 104 V CB 1.041 32.845 31.823 -0.031 0.000 0.991 104 V HN 1.017 nan 8.190 nan 0.000 0.437 105 G N 3.929 112.685 108.800 -0.073 0.000 2.333 105 G HA2 -0.172 3.794 3.960 0.010 0.000 0.296 105 G HA3 -0.172 3.794 3.960 0.010 0.000 0.296 105 G C 0.750 175.529 174.900 -0.203 0.000 1.059 105 G CA 0.097 45.132 45.100 -0.108 0.000 1.050 105 G HN 1.413 nan 8.290 nan 0.000 0.508 106 G N -1.075 107.614 108.800 -0.186 0.000 3.279 106 G HA2 0.361 4.327 3.960 0.010 0.000 0.230 106 G HA3 0.361 4.327 3.960 0.010 0.000 0.230 106 G C 0.497 175.198 174.900 -0.331 0.000 1.230 106 G CA 0.105 45.043 45.100 -0.271 0.000 0.891 106 G HN 0.495 nan 8.290 nan 0.000 0.518 107 Q N 0.084 119.692 119.800 -0.320 0.000 2.331 107 Q HA 0.432 4.778 4.340 0.010 0.000 0.267 107 Q C -1.099 174.743 176.000 -0.264 0.000 1.006 107 Q CA -0.527 55.142 55.803 -0.225 0.000 0.818 107 Q CB 1.667 30.359 28.738 -0.077 0.000 1.276 107 Q HN 0.288 nan 8.270 nan 0.000 0.450 108 F N 0.791 120.768 119.950 0.044 0.000 2.399 108 F HA 0.127 4.659 4.527 0.009 0.000 0.328 108 F C 1.082 176.926 175.800 0.073 0.000 1.084 108 F CA -0.866 57.166 58.000 0.053 0.000 1.053 108 F CB 0.937 39.972 39.000 0.059 0.000 1.209 108 F HN 0.353 nan 8.300 nan 0.000 0.502 109 D N 2.355 122.949 120.400 0.324 0.000 2.356 109 D HA -0.041 4.605 4.640 0.010 0.000 0.272 109 D C 0.629 177.090 176.300 0.268 0.000 1.337 109 D CA 0.433 54.591 54.000 0.263 0.000 0.970 109 D CB 0.397 41.374 40.800 0.294 0.000 1.092 109 D HN 0.582 nan 8.370 nan 0.000 0.516 110 E N 2.657 122.969 120.200 0.186 0.000 2.515 110 E HA -0.122 4.234 4.350 0.010 0.000 0.201 110 E C 1.399 178.046 176.600 0.078 0.000 1.071 110 E CA 0.091 56.572 56.400 0.136 0.000 0.880 110 E CB 0.402 30.163 29.700 0.101 0.000 0.828 110 E HN 0.301 nan 8.360 nan 0.000 0.540 111 K N -0.074 120.370 120.400 0.074 0.000 2.228 111 K HA -0.096 4.230 4.320 0.010 0.000 0.202 111 K C 0.712 177.125 176.600 -0.311 0.000 1.051 111 K CA 1.161 57.372 56.287 -0.127 0.000 0.960 111 K CB 0.256 32.650 32.500 -0.177 0.000 0.743 111 K HN 0.253 nan 8.250 nan 0.000 0.458 112 Y N -0.885 119.436 120.300 0.036 0.000 2.664 112 Y HA 0.149 4.705 4.550 0.011 0.000 0.278 112 Y C 0.699 176.596 175.900 -0.006 0.000 1.130 112 Y CA -0.357 57.748 58.100 0.009 0.000 1.260 112 Y CB 0.521 38.982 38.460 0.001 0.000 1.369 112 Y HN -0.376 nan 8.280 nan 0.000 0.499 113 V N 3.344 123.356 119.914 0.164 0.000 2.389 113 V HA 0.106 4.232 4.120 0.010 0.000 0.264 113 V C 0.553 176.698 176.094 0.085 0.000 1.049 113 V CA -0.359 61.984 62.300 0.071 0.000 0.932 113 V CB 1.163 32.997 31.823 0.019 0.000 1.011 113 V HN 0.232 nan 8.190 nan 0.000 0.475 114 K N 2.694 123.140 120.400 0.076 0.000 2.242 114 K HA 0.179 4.505 4.320 0.010 0.000 0.200 114 K C 0.700 177.327 176.600 0.046 0.000 1.050 114 K CA 0.599 56.925 56.287 0.065 0.000 0.981 114 K CB 0.389 32.934 32.500 0.076 0.000 0.795 114 K HN 0.779 nan 8.250 nan 0.000 0.477 115 S N -1.036 114.684 115.700 0.034 0.000 2.567 115 S HA 0.509 4.985 4.470 0.010 0.000 0.270 115 S C -0.900 173.697 174.600 -0.004 0.000 1.152 115 S CA -1.122 57.067 58.200 -0.017 0.000 0.835 115 S CB 1.430 64.547 63.200 -0.139 0.000 1.115 115 S HN 0.089 nan 8.310 nan 0.000 0.459 116 C N 0.979 120.290 119.300 0.018 0.000 2.563 116 C HA 0.929 5.395 4.460 0.010 0.000 0.314 116 C C -0.182 174.822 174.990 0.024 0.000 1.199 116 C CA -0.592 58.457 59.018 0.052 0.000 1.564 116 C CB 1.550 29.370 27.740 0.133 0.000 2.173 116 C HN 1.050 nan 8.230 nan 0.000 0.485 117 R N 2.068 122.576 120.500 0.012 0.000 2.584 117 R HA 0.809 5.155 4.340 0.010 0.000 0.276 117 R C -2.058 174.220 176.300 -0.038 0.000 1.046 117 R CA -0.423 55.673 56.100 -0.008 0.000 0.906 117 R CB 1.067 31.347 30.300 -0.033 0.000 1.215 117 R HN 0.834 nan 8.270 nan 0.000 0.449 118 I N 4.494 125.021 120.570 -0.071 0.000 2.534 118 I HA 0.461 4.637 4.170 0.010 0.000 0.288 118 I C -0.915 175.067 176.117 -0.224 0.000 1.077 118 I CA -0.992 60.173 61.300 -0.224 0.000 1.051 118 I CB 2.041 39.801 38.000 -0.399 0.000 1.234 118 I HN 0.647 nan 8.210 nan 0.000 0.425 119 R N 3.333 123.723 120.500 -0.185 0.000 2.795 119 R HA 0.909 5.255 4.340 0.010 0.000 0.275 119 R C -0.898 175.429 176.300 0.045 0.000 0.981 119 R CA -0.685 55.398 56.100 -0.028 0.000 0.917 119 R CB 1.973 32.226 30.300 -0.079 0.000 1.202 119 R HN 0.484 nan 8.270 nan 0.000 0.469 120 T N -0.704 113.947 114.554 0.161 0.000 2.762 120 T HA 0.789 5.145 4.350 0.010 0.000 0.301 120 T C -1.304 173.390 174.700 -0.010 0.000 1.299 120 T CA -0.412 61.751 62.100 0.106 0.000 1.005 120 T CB 1.533 70.547 68.868 0.243 0.000 1.377 120 T HN 0.942 nan 8.240 nan 0.000 0.504 121 G N 1.471 110.238 108.800 -0.056 0.000 2.571 121 G HA2 0.715 4.681 3.960 0.010 0.000 0.304 121 G HA3 0.715 4.681 3.960 0.010 0.000 0.304 121 G C -1.466 173.346 174.900 -0.147 0.000 1.314 121 G CA -0.587 44.463 45.100 -0.083 0.000 0.975 121 G HN 0.566 nan 8.290 nan 0.000 0.485 122 R N -0.360 120.052 120.500 -0.146 0.000 2.807 122 R HA 0.736 5.082 4.340 0.010 0.000 0.276 122 R C -0.135 176.213 176.300 0.080 0.000 0.979 122 R CA -0.741 55.260 56.100 -0.165 0.000 0.928 122 R CB 2.150 32.148 30.300 -0.503 0.000 1.191 122 R HN 0.741 nan 8.270 nan 0.000 0.471 123 G N 1.400 110.327 108.800 0.211 0.000 2.452 123 G HA2 0.493 4.459 3.960 0.010 0.000 0.324 123 G HA3 0.493 4.459 3.960 0.010 0.000 0.324 123 G C -0.493 174.670 174.900 0.438 0.000 1.214 123 G CA -0.488 44.827 45.100 0.359 0.000 0.947 123 G HN 0.293 nan 8.290 nan 0.000 0.478 124 I N 1.701 122.598 120.570 0.544 0.000 2.291 124 I HA 0.258 4.434 4.170 0.010 0.000 0.292 124 I C 1.017 177.235 176.117 0.169 0.000 1.064 124 I CA -0.777 60.674 61.300 0.252 0.000 1.269 124 I CB 0.718 38.754 38.000 0.059 0.000 1.418 124 I HN 0.554 nan 8.210 nan 0.000 0.485 125 R N 4.224 124.810 120.500 0.143 0.000 2.583 125 R HA 0.253 4.599 4.340 0.010 0.000 0.274 125 R C 1.173 177.504 176.300 0.051 0.000 0.998 125 R CA 1.410 57.567 56.100 0.096 0.000 1.081 125 R CB 0.282 30.643 30.300 0.102 0.000 0.940 125 R HN 0.949 nan 8.270 nan 0.000 0.413 126 G N 3.047 111.874 108.800 0.045 0.000 2.254 126 G HA2 -0.234 3.732 3.960 0.010 0.000 0.225 126 G HA3 -0.234 3.732 3.960 0.010 0.000 0.225 126 G C -0.238 174.668 174.900 0.010 0.000 1.003 126 G CA 0.027 45.159 45.100 0.053 0.000 0.622 126 G HN 0.476 nan 8.290 nan 0.000 0.507 127 L N 0.869 122.062 121.223 -0.049 0.000 2.346 127 L HA 0.623 4.969 4.340 0.010 0.000 0.274 127 L C 0.863 177.648 176.870 -0.141 0.000 1.007 127 L CA -1.285 53.487 54.840 -0.114 0.000 0.818 127 L CB 1.967 43.935 42.059 -0.151 0.000 1.284 127 L HN 0.183 nan 8.230 nan 0.000 0.424 128 C N 1.170 120.330 119.300 -0.232 0.000 2.689 128 C HA 0.199 4.665 4.460 0.010 0.000 0.409 128 C C 0.436 175.460 174.990 0.056 0.000 1.293 128 C CA -0.488 58.390 59.018 -0.234 0.000 2.136 128 C CB -0.501 27.117 27.740 -0.202 0.000 2.719 128 C HN 0.385 nan 8.230 nan 0.000 0.644 129 Y N 2.256 122.592 120.300 0.060 0.000 2.385 129 Y HA 0.172 4.728 4.550 0.010 0.000 0.346 129 Y C -0.946 175.006 175.900 0.087 0.000 1.270 129 Y CA -1.355 56.745 58.100 0.000 0.000 1.472 129 Y CB -0.517 37.917 38.460 -0.044 0.000 1.354 129 Y HN 0.551 nan 8.280 nan 0.000 0.611 130 P HA -0.143 nan 4.420 nan 0.000 0.217 130 P C -1.490 175.910 177.300 0.167 0.000 1.148 130 P CA 1.807 65.033 63.100 0.210 0.000 0.828 130 P CB -0.703 31.106 31.700 0.182 0.000 0.783 131 P HA -0.030 nan 4.420 nan 0.000 0.221 131 P C 1.140 178.510 177.300 0.116 0.000 1.150 131 P CA 1.658 64.833 63.100 0.124 0.000 0.800 131 P CB -0.128 31.643 31.700 0.118 0.000 0.787 132 S N -2.146 113.629 115.700 0.125 0.000 2.589 132 S HA 0.067 4.543 4.470 0.010 0.000 0.235 132 S C 0.821 175.467 174.600 0.077 0.000 1.051 132 S CA -0.264 57.994 58.200 0.096 0.000 0.978 132 S CB -0.635 62.620 63.200 0.092 0.000 0.929 132 S HN 0.282 nan 8.310 nan 0.000 0.523 133 C N 4.048 123.401 119.300 0.089 0.000 2.679 133 C HA 0.565 5.031 4.460 0.010 0.000 0.417 133 C C 1.283 176.311 174.990 0.062 0.000 1.302 133 C CA -0.750 58.307 59.018 0.066 0.000 1.973 133 C CB -0.745 27.056 27.740 0.102 0.000 2.715 133 C HN 0.512 nan 8.230 nan 0.000 0.628 134 T N 0.877 115.457 114.554 0.043 0.000 2.862 134 T HA 0.366 4.722 4.350 0.010 0.000 0.276 134 T C 1.095 175.817 174.700 0.036 0.000 0.974 134 T CA -0.549 61.577 62.100 0.043 0.000 0.966 134 T CB 0.621 69.511 68.868 0.037 0.000 1.072 134 T HN 0.797 nan 8.240 nan 0.000 0.538 135 R N 0.265 120.786 120.500 0.035 0.000 2.105 135 R HA -0.049 4.297 4.340 0.010 0.000 0.239 135 R C 2.648 178.955 176.300 0.013 0.000 1.135 135 R CA 1.566 57.682 56.100 0.026 0.000 0.967 135 R CB -1.075 29.241 30.300 0.026 0.000 0.861 135 R HN 0.895 nan 8.270 nan 0.000 0.442 136 G N 0.904 109.711 108.800 0.012 0.000 2.433 136 G HA2 -0.276 3.690 3.960 0.010 0.000 0.216 136 G HA3 -0.276 3.690 3.960 0.010 0.000 0.216 136 G C 1.110 176.003 174.900 -0.011 0.000 1.186 136 G CA 0.669 45.770 45.100 0.002 0.000 0.779 136 G HN 0.336 nan 8.290 nan 0.000 0.543 137 E N -0.210 119.983 120.200 -0.010 0.000 2.038 137 E HA -0.137 4.219 4.350 0.010 0.000 0.195 137 E C 2.542 179.108 176.600 -0.058 0.000 1.000 137 E CA 0.757 57.135 56.400 -0.036 0.000 0.803 137 E CB -0.166 29.515 29.700 -0.032 0.000 0.750 137 E HN 0.335 nan 8.360 nan 0.000 0.448 138 R N 1.032 121.518 120.500 -0.023 0.000 2.103 138 R HA -0.174 4.172 4.340 0.010 0.000 0.242 138 R C 2.249 178.526 176.300 -0.038 0.000 1.142 138 R CA 1.557 57.646 56.100 -0.019 0.000 0.960 138 R CB 0.001 30.316 30.300 0.024 0.000 0.858 138 R HN 0.043 nan 8.270 nan 0.000 0.439 139 R N -0.273 120.210 120.500 -0.028 0.000 2.092 139 R HA -0.135 4.211 4.340 0.010 0.000 0.231 139 R C 2.208 178.479 176.300 -0.049 0.000 1.119 139 R CA 1.494 57.577 56.100 -0.029 0.000 0.970 139 R CB -0.178 30.112 30.300 -0.017 0.000 0.864 139 R HN 0.203 nan 8.270 nan 0.000 0.440 140 E N 0.606 120.771 120.200 -0.060 0.000 2.106 140 E HA -0.116 4.240 4.350 0.010 0.000 0.192 140 E C 1.739 178.276 176.600 -0.104 0.000 0.984 140 E CA 1.007 57.363 56.400 -0.073 0.000 0.806 140 E CB -0.012 29.648 29.700 -0.067 0.000 0.750 140 E HN 0.036 nan 8.360 nan 0.000 0.458 141 V N 1.032 120.860 119.914 -0.143 0.000 2.261 141 V HA -0.261 3.865 4.120 0.010 0.000 0.246 141 V C 2.471 178.493 176.094 -0.120 0.000 1.047 141 V CA 2.290 64.474 62.300 -0.192 0.000 1.015 141 V CB -0.640 30.989 31.823 -0.324 0.000 0.642 141 V HN 0.435 nan 8.190 nan 0.000 0.446 142 E N 0.215 120.364 120.200 -0.086 0.000 2.085 142 E HA -0.289 4.067 4.350 0.010 0.000 0.194 142 E C 2.475 178.994 176.600 -0.135 0.000 0.994 142 E CA 1.593 57.943 56.400 -0.084 0.000 0.801 142 E CB -0.142 29.540 29.700 -0.029 0.000 0.743 142 E HN 0.458 nan 8.360 nan 0.000 0.453 143 R N 0.219 120.656 120.500 -0.105 0.000 2.070 143 R HA -0.142 4.204 4.340 0.010 0.000 0.233 143 R C 2.395 178.624 176.300 -0.118 0.000 1.137 143 R CA 1.649 57.686 56.100 -0.105 0.000 0.945 143 R CB -0.350 29.905 30.300 -0.074 0.000 0.845 143 R HN 0.131 nan 8.270 nan 0.000 0.430 144 V N 1.567 121.416 119.914 -0.107 0.000 2.252 144 V HA -0.314 3.812 4.120 0.010 0.000 0.249 144 V C 2.423 178.442 176.094 -0.125 0.000 1.056 144 V CA 2.177 64.414 62.300 -0.105 0.000 1.022 144 V CB -0.413 31.354 31.823 -0.093 0.000 0.641 144 V HN 0.345 nan 8.190 nan 0.000 0.445 145 I N 0.689 121.180 120.570 -0.132 0.000 2.142 145 I HA -0.259 3.917 4.170 0.010 0.000 0.240 145 I C 2.791 178.764 176.117 -0.240 0.000 1.078 145 I CA 2.178 63.385 61.300 -0.155 0.000 1.343 145 I CB -0.937 36.991 38.000 -0.120 0.000 1.046 145 I HN 0.531 nan 8.210 nan 0.000 0.405 146 T N -2.467 111.908 114.554 -0.299 0.000 2.788 146 T HA -0.169 4.187 4.350 0.010 0.000 0.268 146 T C 1.835 176.393 174.700 -0.238 0.000 1.044 146 T CA 1.896 63.772 62.100 -0.374 0.000 1.139 146 T CB -0.930 67.628 68.868 -0.518 0.000 0.867 146 T HN 0.220 nan 8.240 nan 0.000 0.454 147 T N 1.897 116.343 114.554 -0.180 0.000 2.788 147 T HA 0.081 4.437 4.350 0.010 0.000 0.268 147 T C 2.408 177.031 174.700 -0.129 0.000 1.044 147 T CA 1.326 63.349 62.100 -0.127 0.000 1.139 147 T CB -0.755 68.051 68.868 -0.103 0.000 0.867 147 T HN 0.633 nan 8.240 nan 0.000 0.454 148 A N 1.110 123.837 122.820 -0.155 0.000 1.872 148 A HA 0.085 4.411 4.320 0.010 0.000 0.214 148 A C 2.264 179.734 177.584 -0.190 0.000 1.187 148 A CA 1.003 52.946 52.037 -0.156 0.000 0.614 148 A CB -0.759 18.146 19.000 -0.158 0.000 0.826 148 A HN 0.476 nan 8.150 nan 0.000 0.442 149 L N -0.578 120.474 121.223 -0.285 0.000 2.079 149 L HA -0.200 4.146 4.340 0.010 0.000 0.210 149 L C 2.881 179.644 176.870 -0.178 0.000 1.081 149 L CA 1.029 55.616 54.840 -0.421 0.000 0.752 149 L CB -0.525 41.036 42.059 -0.829 0.000 0.896 149 L HN 0.427 nan 8.230 nan 0.000 0.433 150 A N 0.072 122.832 122.820 -0.100 0.000 2.172 150 A HA -0.002 4.324 4.320 0.010 0.000 0.216 150 A C 2.196 179.777 177.584 -0.005 0.000 1.154 150 A CA 1.257 53.292 52.037 -0.003 0.000 0.701 150 A CB -0.738 18.253 19.000 -0.014 0.000 0.789 150 A HN 0.449 nan 8.150 nan 0.000 0.465 151 G N -0.872 107.903 108.800 -0.042 0.000 2.939 151 G HA2 0.327 4.294 3.960 0.010 0.000 0.210 151 G HA3 0.327 4.294 3.960 0.010 0.000 0.210 151 G C 0.519 175.407 174.900 -0.021 0.000 1.160 151 G CA -0.303 44.777 45.100 -0.034 0.000 0.770 151 G HN 0.392 nan 8.290 nan 0.000 0.543 152 L N 1.339 122.557 121.223 -0.009 0.000 2.397 152 L HA 0.423 4.769 4.340 0.010 0.000 0.271 152 L C 0.297 177.205 176.870 0.063 0.000 1.148 152 L CA -0.171 54.680 54.840 0.019 0.000 0.825 152 L CB 1.342 43.424 42.059 0.038 0.000 1.117 152 L HN 0.008 nan 8.230 nan 0.000 0.456 153 S N 0.016 115.742 115.700 0.042 0.000 2.900 153 S HA 0.826 5.302 4.470 0.010 0.000 0.320 153 S C 0.296 174.920 174.600 0.040 0.000 1.130 153 S CA 0.054 58.281 58.200 0.044 0.000 0.863 153 S CB 1.550 64.762 63.200 0.021 0.000 1.295 153 S HN 1.078 nan 8.310 nan 0.000 0.596 154 G N 2.341 111.159 108.800 0.030 0.000 2.582 154 G HA2 -0.306 3.660 3.960 0.010 0.000 0.288 154 G HA3 -0.306 3.660 3.960 0.010 0.000 0.288 154 G C 0.224 175.146 174.900 0.036 0.000 1.247 154 G CA 0.752 45.866 45.100 0.023 0.000 0.972 154 G HN 0.924 nan 8.290 nan 0.000 0.557 155 D N 0.696 121.112 120.400 0.026 0.000 2.363 155 D HA 0.049 4.695 4.640 0.010 0.000 0.226 155 D C 2.037 178.374 176.300 0.060 0.000 1.020 155 D CA 0.730 54.753 54.000 0.038 0.000 0.892 155 D CB -0.086 40.728 40.800 0.024 0.000 0.900 155 D HN 0.456 nan 8.370 nan 0.000 0.531 156 L N 0.232 121.497 121.223 0.071 0.000 2.667 156 L HA 0.149 4.495 4.340 0.010 0.000 0.232 156 L C 0.374 177.436 176.870 0.320 0.000 1.138 156 L CA -0.230 54.709 54.840 0.165 0.000 0.921 156 L CB 0.231 42.313 42.059 0.039 0.000 1.180 156 L HN -0.154 nan 8.230 nan 0.000 0.487 157 S N 0.421 116.239 115.700 0.196 0.000 2.533 157 S HA 0.501 4.977 4.470 0.010 0.000 0.282 157 S C 0.510 175.190 174.600 0.132 0.000 1.304 157 S CA -0.046 58.272 58.200 0.197 0.000 1.063 157 S CB 1.351 64.610 63.200 0.099 0.000 0.881 157 S HN 0.413 nan 8.310 nan 0.000 0.493 158 G N 0.909 109.800 108.800 0.153 0.000 2.782 158 G HA2 0.737 4.703 3.960 0.010 0.000 0.304 158 G HA3 0.737 4.703 3.960 0.010 0.000 0.304 158 G C -0.936 173.830 174.900 -0.222 0.000 1.315 158 G CA -0.375 44.526 45.100 -0.333 0.000 0.791 158 G HN 0.812 nan 8.290 nan 0.000 0.519 159 T N -2.692 111.522 114.554 -0.565 0.000 2.903 159 T HA 0.625 4.981 4.350 0.010 0.000 0.299 159 T C -1.787 172.714 174.700 -0.331 0.000 1.093 159 T CA -0.614 61.287 62.100 -0.331 0.000 1.002 159 T CB 2.059 70.685 68.868 -0.403 0.000 1.127 159 T HN 0.843 nan 8.240 nan 0.000 0.488 160 Y N 2.272 122.430 120.300 -0.237 0.000 2.330 160 Y HA 0.605 5.161 4.550 0.010 0.000 0.336 160 Y C -1.576 174.142 175.900 -0.303 0.000 1.036 160 Y CA -1.674 56.396 58.100 -0.050 0.000 1.125 160 Y CB 1.101 39.646 38.460 0.142 0.000 1.194 160 Y HN 0.729 nan 8.280 nan 0.000 0.469 161 Y N 7.322 127.309 120.300 -0.523 0.000 2.712 161 Y HA 0.392 4.948 4.550 0.010 0.000 0.328 161 Y C -2.356 173.112 175.900 -0.721 0.000 0.995 161 Y CA -2.911 54.913 58.100 -0.459 0.000 1.283 161 Y CB 0.630 38.976 38.460 -0.189 0.000 1.092 161 Y HN 0.539 nan 8.280 nan 0.000 0.519 162 P HA 0.064 nan 4.420 nan 0.000 0.267 162 P C 0.843 178.012 177.300 -0.218 0.000 1.205 162 P CA 0.085 62.946 63.100 -0.399 0.000 0.765 162 P CB 1.014 32.633 31.700 -0.136 0.000 0.828 163 L N 2.137 123.225 121.223 -0.225 0.000 2.131 163 L HA -0.173 4.173 4.340 0.010 0.000 0.210 163 L C 1.993 178.775 176.870 -0.147 0.000 1.092 163 L CA 2.119 56.825 54.840 -0.222 0.000 0.759 163 L CB -0.894 40.972 42.059 -0.321 0.000 0.903 163 L HN 0.440 nan 8.230 nan 0.000 0.435 164 S N -1.032 114.593 115.700 -0.125 0.000 2.562 164 S HA -0.015 4.461 4.470 0.010 0.000 0.221 164 S C 1.170 175.741 174.600 -0.048 0.000 0.975 164 S CA 0.123 58.275 58.200 -0.079 0.000 0.918 164 S CB -0.014 63.145 63.200 -0.069 0.000 0.772 164 S HN 0.447 nan 8.310 nan 0.000 0.531 165 K N 0.466 120.835 120.400 -0.051 0.000 2.706 165 K HA 0.349 4.675 4.320 0.010 0.000 0.203 165 K C -0.599 175.987 176.600 -0.023 0.000 1.102 165 K CA -0.138 56.132 56.287 -0.029 0.000 1.058 165 K CB 0.412 32.901 32.500 -0.018 0.000 0.779 165 K HN 0.371 nan 8.250 nan 0.000 0.483 166 M N 2.733 122.313 119.600 -0.033 0.000 2.180 166 M HA 0.078 4.564 4.480 0.010 0.000 0.358 166 M C 0.209 176.503 176.300 -0.010 0.000 1.233 166 M CA 0.020 55.310 55.300 -0.017 0.000 1.114 166 M CB 0.954 33.522 32.600 -0.053 0.000 1.594 166 M HN 0.177 nan 8.290 nan 0.000 0.467 167 T N 2.201 116.761 114.554 0.009 0.000 2.913 167 T HA 0.420 4.776 4.350 0.010 0.000 0.287 167 T C -2.222 172.472 174.700 -0.010 0.000 1.008 167 T CA -1.687 60.415 62.100 0.004 0.000 1.067 167 T CB 0.826 69.704 68.868 0.018 0.000 0.996 167 T HN 0.463 nan 8.240 nan 0.000 0.513 168 P HA -0.194 nan 4.420 nan 0.000 0.216 168 P C 1.702 178.988 177.300 -0.023 0.000 1.153 168 P CA 1.243 64.331 63.100 -0.019 0.000 0.858 168 P CB 0.066 31.759 31.700 -0.013 0.000 0.789 169 E N 0.301 120.493 120.200 -0.013 0.000 2.051 169 E HA -0.227 4.129 4.350 0.010 0.000 0.192 169 E C 2.000 178.584 176.600 -0.026 0.000 0.991 169 E CA 1.317 57.709 56.400 -0.014 0.000 0.799 169 E CB -1.148 28.553 29.700 0.001 0.000 0.748 169 E HN 0.409 nan 8.360 nan 0.000 0.449 170 Q N 0.806 120.596 119.800 -0.017 0.000 2.046 170 Q HA -0.157 4.189 4.340 0.010 0.000 0.200 170 Q C 2.324 178.250 176.000 -0.123 0.000 0.975 170 Q CA 1.566 57.338 55.803 -0.053 0.000 0.836 170 Q CB -0.167 28.591 28.738 0.034 0.000 0.896 170 Q HN 0.436 nan 8.270 nan 0.000 0.428 171 E N 1.069 121.215 120.200 -0.090 0.000 2.085 171 E HA -0.252 4.104 4.350 0.010 0.000 0.194 171 E C 1.854 178.394 176.600 -0.100 0.000 0.994 171 E CA 1.081 57.418 56.400 -0.105 0.000 0.801 171 E CB -0.093 29.561 29.700 -0.077 0.000 0.743 171 E HN 0.315 nan 8.360 nan 0.000 0.453 172 N N -0.128 118.526 118.700 -0.077 0.000 2.120 172 N HA -0.237 4.509 4.740 0.010 0.000 0.188 172 N C 2.060 177.517 175.510 -0.087 0.000 1.024 172 N CA 1.450 54.459 53.050 -0.068 0.000 0.852 172 N CB -0.030 38.428 38.487 -0.049 0.000 1.003 172 N HN 0.148 nan 8.380 nan 0.000 0.424 173 Q N 1.072 120.812 119.800 -0.101 0.000 2.119 173 Q HA 0.011 4.357 4.340 0.010 0.000 0.201 173 Q C 2.077 177.969 176.000 -0.179 0.000 0.972 173 Q CA 1.136 56.864 55.803 -0.124 0.000 0.847 173 Q CB -0.241 28.432 28.738 -0.108 0.000 0.903 173 Q HN 0.432 nan 8.270 nan 0.000 0.433 174 L N -0.409 120.699 121.223 -0.192 0.000 2.141 174 L HA -0.096 4.250 4.340 0.010 0.000 0.209 174 L C 2.246 179.030 176.870 -0.144 0.000 1.094 174 L CA 0.752 55.481 54.840 -0.185 0.000 0.763 174 L CB -0.320 41.631 42.059 -0.180 0.000 0.908 174 L HN 0.287 nan 8.230 nan 0.000 0.437 175 I N -0.163 120.337 120.570 -0.118 0.000 2.179 175 I HA -0.283 3.893 4.170 0.010 0.000 0.242 175 I C 2.773 178.848 176.117 -0.070 0.000 1.088 175 I CA 1.203 62.455 61.300 -0.079 0.000 1.357 175 I CB -0.408 37.555 38.000 -0.061 0.000 1.051 175 I HN 0.198 nan 8.210 nan 0.000 0.409 176 A N 0.096 122.855 122.820 -0.101 0.000 1.972 176 A HA -0.231 4.095 4.320 0.010 0.000 0.219 176 A C 1.874 179.356 177.584 -0.171 0.000 1.169 176 A CA 1.908 53.882 52.037 -0.104 0.000 0.635 176 A CB -0.484 18.453 19.000 -0.105 0.000 0.810 176 A HN 0.357 nan 8.150 nan 0.000 0.446 177 D N -2.172 118.038 120.400 -0.317 0.000 2.347 177 D HA 0.004 4.650 4.640 0.010 0.000 0.215 177 D C 0.226 176.194 176.300 -0.554 0.000 0.976 177 D CA 0.926 54.530 54.000 -0.659 0.000 0.884 177 D CB -0.239 39.843 40.800 -1.197 0.000 0.915 177 D HN 0.667 nan 8.370 nan 0.000 0.526 178 H N -1.706 117.195 119.070 -0.281 0.000 2.839 178 H HA -0.214 4.348 4.556 0.010 0.000 0.298 178 H C 0.101 175.601 175.328 0.287 0.000 1.224 178 H CA 0.055 56.098 56.048 -0.009 0.000 1.144 178 H CB -1.664 28.109 29.762 0.019 0.000 1.372 178 H HN 0.042 nan 8.280 nan 0.000 0.408 179 F N -0.876 119.134 119.950 0.100 0.000 2.720 179 F HA 0.270 4.803 4.527 0.010 0.000 0.301 179 F C 0.985 176.962 175.800 0.294 0.000 1.103 179 F CA -0.276 57.876 58.000 0.253 0.000 1.291 179 F CB 0.057 39.127 39.000 0.117 0.000 1.086 179 F HN 0.186 nan 8.300 nan 0.000 0.592 180 L N 1.384 122.712 121.223 0.175 0.000 2.371 180 L HA 0.339 4.685 4.340 0.010 0.000 0.272 180 L C -0.503 176.248 176.870 -0.198 0.000 1.124 180 L CA -0.434 54.331 54.840 -0.125 0.000 0.816 180 L CB 0.306 42.267 42.059 -0.164 0.000 1.129 180 L HN 0.011 nan 8.230 nan 0.000 0.448 181 F N 2.129 121.812 119.950 -0.445 0.000 2.532 181 F HA 0.675 5.209 4.527 0.012 0.000 0.321 181 F C -0.304 175.399 175.800 -0.162 0.000 1.089 181 F CA -0.907 56.810 58.000 -0.473 0.000 0.926 181 F CB 0.857 39.234 39.000 -1.038 0.000 1.168 181 F HN 0.383 nan 8.300 nan 0.000 0.459 182 Q N 1.548 121.390 119.800 0.070 0.000 2.171 182 Q HA 0.236 4.582 4.340 0.010 0.000 0.217 182 Q C -0.661 175.292 176.000 -0.078 0.000 0.995 182 Q CA -0.975 54.843 55.803 0.024 0.000 0.979 182 Q CB 1.187 29.891 28.738 -0.058 0.000 1.152 182 Q HN 0.827 nan 8.270 nan 0.000 0.525 183 K N 1.963 122.065 120.400 -0.497 0.000 2.436 183 K HA 0.108 4.434 4.320 0.010 0.000 0.282 183 K C -2.177 174.031 176.600 -0.653 0.000 1.044 183 K CA -1.106 54.403 56.287 -1.298 0.000 1.028 183 K CB 0.015 31.729 32.500 -1.310 0.000 0.919 183 K HN 0.161 nan 8.250 nan 0.000 0.474 184 P HA -0.058 nan 4.420 nan 0.000 0.266 184 P C -0.118 177.038 177.300 -0.240 0.000 1.193 184 P CA 0.111 63.048 63.100 -0.272 0.000 0.770 184 P CB 0.728 32.316 31.700 -0.187 0.000 0.836 185 T N -2.356 112.097 114.554 -0.167 0.000 3.087 185 T HA 0.297 4.653 4.350 0.010 0.000 0.283 185 T C 0.810 175.400 174.700 -0.183 0.000 0.956 185 T CA -0.210 61.791 62.100 -0.165 0.000 0.894 185 T CB -0.381 68.396 68.868 -0.151 0.000 1.160 185 T HN 0.423 nan 8.240 nan 0.000 0.532 186 G N 0.382 109.095 108.800 -0.145 0.000 2.594 186 G HA2 0.319 4.285 3.960 0.010 0.000 0.243 186 G HA3 0.319 4.285 3.960 0.010 0.000 0.243 186 G C 0.636 175.455 174.900 -0.136 0.000 1.229 186 G CA -0.339 44.670 45.100 -0.153 0.000 0.843 186 G HN 0.306 nan 8.290 nan 0.000 0.578 187 H N 0.849 119.921 119.070 0.003 0.000 2.321 187 H HA -0.122 4.440 4.556 0.010 0.000 0.300 187 H C 2.495 177.831 175.328 0.013 0.000 1.087 187 H CA 1.468 57.523 56.048 0.011 0.000 1.319 187 H CB -0.122 29.653 29.762 0.021 0.000 1.379 187 H HN 0.337 nan 8.280 nan 0.000 0.501 188 L N 0.465 121.768 121.223 0.133 0.000 2.042 188 L HA -0.173 4.173 4.340 0.010 0.000 0.210 188 L C 2.254 179.157 176.870 0.054 0.000 1.076 188 L CA 1.468 56.356 54.840 0.080 0.000 0.749 188 L CB -0.487 41.609 42.059 0.061 0.000 0.893 188 L HN 0.102 nan 8.230 nan 0.000 0.432 189 M N -1.791 117.830 119.600 0.034 0.000 2.123 189 M HA -0.094 4.392 4.480 0.010 0.000 0.263 189 M C 2.280 178.593 176.300 0.021 0.000 1.069 189 M CA 1.304 56.617 55.300 0.021 0.000 1.133 189 M CB -1.077 31.519 32.600 -0.007 0.000 1.356 189 M HN 0.125 nan 8.290 nan 0.000 0.415 190 V N 1.308 121.226 119.914 0.006 0.000 2.307 190 V HA -0.246 3.880 4.120 0.010 0.000 0.245 190 V C 2.018 178.137 176.094 0.042 0.000 1.045 190 V CA 1.629 63.934 62.300 0.009 0.000 1.024 190 V CB -0.893 30.924 31.823 -0.010 0.000 0.651 190 V HN 0.429 nan 8.190 nan 0.000 0.449 191 N N 0.704 119.442 118.700 0.064 0.000 2.396 191 N HA -0.081 4.665 4.740 0.010 0.000 0.180 191 N C 1.809 177.350 175.510 0.052 0.000 1.028 191 N CA 1.442 54.531 53.050 0.065 0.000 0.893 191 N CB -0.203 38.332 38.487 0.080 0.000 0.967 191 N HN 0.648 nan 8.380 nan 0.000 0.440 192 S N -0.448 115.283 115.700 0.053 0.000 2.605 192 S HA 0.440 4.916 4.470 0.010 0.000 0.217 192 S C 0.855 175.493 174.600 0.063 0.000 0.958 192 S CA 0.201 58.433 58.200 0.054 0.000 0.919 192 S CB 0.064 63.296 63.200 0.054 0.000 0.780 192 S HN 0.305 nan 8.310 nan 0.000 0.507 193 A N 0.451 123.308 122.820 0.061 0.000 2.791 193 A HA -0.166 4.160 4.320 0.010 0.000 0.292 193 A C 1.283 178.921 177.584 0.090 0.000 1.487 193 A CA 0.818 52.897 52.037 0.070 0.000 0.760 193 A CB -2.566 16.475 19.000 0.069 0.000 1.031 193 A HN 0.582 nan 8.150 nan 0.000 0.503 194 S N -1.359 114.395 115.700 0.090 0.000 2.548 194 S HA 0.199 4.675 4.470 0.010 0.000 0.215 194 S C 1.329 176.030 174.600 0.168 0.000 0.976 194 S CA 0.806 59.078 58.200 0.120 0.000 0.908 194 S CB 0.282 63.542 63.200 0.100 0.000 0.781 194 S HN 1.710 nan 8.310 nan 0.000 0.519 195 V N -0.535 119.465 119.914 0.144 0.000 3.043 195 V HA 0.431 4.557 4.120 0.010 0.000 0.357 195 V C 0.116 176.362 176.094 0.253 0.000 1.372 195 V CA -0.713 61.712 62.300 0.207 0.000 1.214 195 V CB -0.685 31.128 31.823 -0.016 0.000 1.224 195 V HN 0.096 nan 8.190 nan 0.000 0.507 196 R N 1.530 122.152 120.500 0.203 0.000 2.643 196 R HA 0.221 4.567 4.340 0.010 0.000 0.270 196 R C 0.323 176.744 176.300 0.201 0.000 1.061 196 R CA 0.731 56.933 56.100 0.170 0.000 1.107 196 R CB 0.048 30.422 30.300 0.123 0.000 0.999 196 R HN 0.561 nan 8.270 nan 0.000 0.460 197 D N 0.028 120.528 120.400 0.167 0.000 2.772 197 D HA -0.243 4.403 4.640 0.010 0.000 0.233 197 D C -0.697 175.701 176.300 0.163 0.000 1.143 197 D CA 0.801 54.882 54.000 0.135 0.000 0.700 197 D CB -0.937 39.914 40.800 0.085 0.000 1.076 197 D HN 0.541 nan 8.370 nan 0.000 0.430 198 W N 1.577 122.901 121.300 0.041 0.000 2.251 198 W HA 0.203 4.869 4.660 0.009 0.000 0.327 198 W C -1.590 174.945 176.519 0.028 0.000 1.361 198 W CA -0.861 56.510 57.345 0.042 0.000 1.234 198 W CB 0.609 30.092 29.460 0.039 0.000 1.212 198 W HN -0.029 nan 8.180 nan 0.000 0.557 199 P HA 0.032 nan 4.420 nan 0.000 0.274 199 P C -0.315 176.725 177.300 -0.434 0.000 1.673 199 P CA -0.083 62.539 63.100 -0.797 0.000 1.193 199 P CB -0.091 31.211 31.700 -0.662 0.000 1.571 200 D N 1.926 122.208 120.400 -0.197 0.000 2.570 200 D HA 0.027 4.673 4.640 0.010 0.000 0.243 200 D C 0.867 177.100 176.300 -0.112 0.000 1.171 200 D CA 1.297 55.234 54.000 -0.105 0.000 0.879 200 D CB 0.368 41.148 40.800 -0.033 0.000 1.143 200 D HN 0.261 nan 8.370 nan 0.000 0.511 201 A N 3.151 125.929 122.820 -0.071 0.000 2.887 201 A HA -0.280 4.046 4.320 0.010 0.000 0.257 201 A C 0.299 177.874 177.584 -0.016 0.000 1.372 201 A CA 1.103 53.129 52.037 -0.019 0.000 0.879 201 A CB -1.336 17.657 19.000 -0.011 0.000 1.082 201 A HN 0.628 nan 8.150 nan 0.000 0.703 202 R N -0.635 119.799 120.500 -0.111 0.000 2.540 202 R HA 0.722 5.068 4.340 0.010 0.000 0.287 202 R C 0.653 176.978 176.300 0.041 0.000 0.980 202 R CA 0.839 56.896 56.100 -0.072 0.000 0.966 202 R CB 1.645 31.702 30.300 -0.405 0.000 1.106 202 R HN 1.186 nan 8.270 nan 0.000 0.480 203 G N 0.925 109.869 108.800 0.240 0.000 2.576 203 G HA2 0.541 4.507 3.960 0.010 0.000 0.290 203 G HA3 0.541 4.507 3.960 0.010 0.000 0.290 203 G C -1.524 173.587 174.900 0.351 0.000 1.442 203 G CA -0.665 44.513 45.100 0.130 0.000 0.792 203 G HN 0.396 nan 8.290 nan 0.000 0.491 204 I N -0.172 120.503 120.570 0.175 0.000 2.545 204 I HA 0.543 4.719 4.170 0.010 0.000 0.292 204 I C -1.250 175.229 176.117 0.604 0.000 1.040 204 I CA -0.584 60.998 61.300 0.469 0.000 1.068 204 I CB 2.567 40.751 38.000 0.307 0.000 1.251 204 I HN 0.631 nan 8.210 nan 0.000 0.424 205 W N 6.981 128.568 121.300 0.477 0.000 2.785 205 W HA 0.615 5.281 4.660 0.010 0.000 0.333 205 W C -1.183 175.509 176.519 0.288 0.000 1.062 205 W CA -0.214 57.358 57.345 0.379 0.000 1.233 205 W CB 1.222 30.878 29.460 0.327 0.000 1.413 205 W HN 0.639 nan 8.180 nan 0.000 0.489 206 H N 2.321 121.032 119.070 -0.600 0.000 3.038 206 H HA 0.456 5.018 4.556 0.010 0.000 0.362 206 H C -0.612 174.151 175.328 -0.942 0.000 1.167 206 H CA -1.204 54.451 56.048 -0.655 0.000 1.197 206 H CB 0.655 30.259 29.762 -0.263 0.000 1.840 206 H HN 0.429 nan 8.280 nan 0.000 0.540 207 N N 1.752 120.104 118.700 -0.581 0.000 2.381 207 N HA 0.003 4.749 4.740 0.010 0.000 0.254 207 N C 0.178 175.688 175.510 0.001 0.000 1.264 207 N CA -0.383 52.481 53.050 -0.309 0.000 0.942 207 N CB 0.319 38.815 38.487 0.014 0.000 1.190 207 N HN 0.749 nan 8.380 nan 0.000 0.495 208 N N 0.572 119.276 118.700 0.005 0.000 2.149 208 N HA -0.170 4.576 4.740 0.010 0.000 0.188 208 N C 0.864 176.453 175.510 0.132 0.000 1.019 208 N CA 1.288 54.385 53.050 0.079 0.000 0.857 208 N CB -0.241 38.274 38.487 0.048 0.000 0.997 208 N HN 0.703 nan 8.380 nan 0.000 0.426 209 E N 0.718 120.989 120.200 0.118 0.000 2.274 209 E HA -0.008 4.348 4.350 0.010 0.000 0.194 209 E C -0.074 176.620 176.600 0.156 0.000 0.996 209 E CA 0.237 56.709 56.400 0.120 0.000 0.840 209 E CB -0.007 29.756 29.700 0.105 0.000 0.772 209 E HN 0.276 nan 8.360 nan 0.000 0.491 210 K N -0.330 120.197 120.400 0.211 0.000 3.117 210 K HA -0.170 4.156 4.320 0.010 0.000 0.269 210 K C 0.526 177.256 176.600 0.217 0.000 1.098 210 K CA 0.902 57.342 56.287 0.256 0.000 0.785 210 K CB -2.089 30.584 32.500 0.288 0.000 1.242 210 K HN 0.340 nan 8.250 nan 0.000 0.491 211 T N -2.743 111.929 114.554 0.198 0.000 3.023 211 T HA 0.251 4.607 4.350 0.010 0.000 0.253 211 T C -0.026 174.853 174.700 0.298 0.000 1.038 211 T CA -0.213 62.010 62.100 0.204 0.000 0.962 211 T CB 0.122 69.096 68.868 0.177 0.000 1.018 211 T HN 0.192 nan 8.240 nan 0.000 0.521 212 F N 1.519 121.515 119.950 0.076 0.000 2.579 212 F HA 0.716 5.249 4.527 0.009 0.000 0.325 212 F C -1.517 174.347 175.800 0.106 0.000 1.162 212 F CA -2.219 55.857 58.000 0.127 0.000 0.946 212 F CB 1.807 40.945 39.000 0.231 0.000 1.211 212 F HN 0.049 nan 8.300 nan 0.000 0.447 213 L N 6.439 127.467 121.223 -0.326 0.000 2.342 213 L HA 0.773 5.119 4.340 0.010 0.000 0.271 213 L C -1.677 175.022 176.870 -0.285 0.000 1.008 213 L CA -0.502 54.150 54.840 -0.312 0.000 0.818 213 L CB 1.662 43.370 42.059 -0.585 0.000 1.296 213 L HN 0.400 nan 8.230 nan 0.000 0.427 214 I N 3.359 123.971 120.570 0.069 0.000 2.534 214 I HA 0.266 4.442 4.170 0.010 0.000 0.288 214 I C -1.431 174.950 176.117 0.440 0.000 1.077 214 I CA -0.399 60.977 61.300 0.128 0.000 1.051 214 I CB 1.756 39.880 38.000 0.207 0.000 1.234 214 I HN 0.589 nan 8.210 nan 0.000 0.425 215 W N 6.466 127.847 121.300 0.135 0.000 2.520 215 W HA 0.589 5.255 4.660 0.010 0.000 0.323 215 W C -0.151 176.453 176.519 0.141 0.000 1.062 215 W CA -1.041 56.429 57.345 0.207 0.000 1.215 215 W CB 1.310 30.777 29.460 0.011 0.000 1.340 215 W HN 0.191 nan 8.180 nan 0.000 0.516 216 I N 4.453 125.292 120.570 0.448 0.000 2.378 216 I HA 0.142 4.318 4.170 0.010 0.000 0.291 216 I C 0.213 176.452 176.117 0.203 0.000 0.992 216 I CA -0.710 60.760 61.300 0.284 0.000 1.154 216 I CB 1.106 39.275 38.000 0.281 0.000 1.315 216 I HN 0.416 nan 8.210 nan 0.000 0.448 217 N N 3.619 122.415 118.700 0.160 0.000 2.747 217 N HA -0.191 4.555 4.740 0.010 0.000 0.249 217 N C 0.794 176.365 175.510 0.102 0.000 1.107 217 N CA 0.944 54.080 53.050 0.143 0.000 0.707 217 N CB -0.631 37.915 38.487 0.099 0.000 1.054 217 N HN 0.735 nan 8.380 nan 0.000 0.555 218 E N 0.790 120.993 120.200 0.005 0.000 2.041 218 E HA 0.024 4.380 4.350 0.010 0.000 0.202 218 E C 0.872 177.522 176.600 0.084 0.000 0.945 218 E CA 0.691 57.041 56.400 -0.083 0.000 0.878 218 E CB 0.208 29.553 29.700 -0.592 0.000 0.886 218 E HN 0.479 nan 8.360 nan 0.000 0.487 219 E N -0.214 120.013 120.200 0.044 0.000 2.413 219 E HA 0.091 4.448 4.350 0.010 0.000 0.203 219 E C -0.237 176.384 176.600 0.035 0.000 0.957 219 E CA -0.022 56.411 56.400 0.054 0.000 0.950 219 E CB 0.841 30.564 29.700 0.039 0.000 0.957 219 E HN 0.189 nan 8.360 nan 0.000 0.497 220 D N -1.092 119.336 120.400 0.046 0.000 2.450 220 D HA 0.211 4.857 4.640 0.010 0.000 0.238 220 D C 0.581 176.965 176.300 0.140 0.000 1.020 220 D CA -0.514 53.503 54.000 0.028 0.000 1.010 220 D CB 0.907 41.708 40.800 0.002 0.000 1.342 220 D HN 0.009 nan 8.370 nan 0.000 0.530 221 H N -0.217 118.933 119.070 0.133 0.000 2.290 221 H HA -0.025 4.537 4.556 0.011 0.000 0.298 221 H C 0.688 176.069 175.328 0.088 0.000 1.087 221 H CA 0.919 57.037 56.048 0.116 0.000 1.291 221 H CB 0.388 30.228 29.762 0.130 0.000 1.369 221 H HN 0.080 nan 8.280 nan 0.000 0.492 222 M N 0.493 120.211 119.600 0.196 0.000 2.204 222 M HA 0.295 4.781 4.480 0.010 0.000 0.293 222 M C -1.239 175.081 176.300 0.033 0.000 0.994 222 M CA -0.945 54.417 55.300 0.103 0.000 0.925 222 M CB 1.860 34.499 32.600 0.064 0.000 1.577 222 M HN -0.060 nan 8.290 nan 0.000 0.439 223 R N 3.897 124.423 120.500 0.043 0.000 2.295 223 R HA 0.683 5.029 4.340 0.010 0.000 0.324 223 R C -2.076 174.143 176.300 -0.135 0.000 0.968 223 R CA -0.363 55.715 56.100 -0.038 0.000 0.837 223 R CB 1.301 31.596 30.300 -0.009 0.000 1.133 223 R HN 0.553 nan 8.270 nan 0.000 0.450 224 V N 6.739 126.561 119.914 -0.154 0.000 2.435 224 V HA 0.522 4.648 4.120 0.010 0.000 0.290 224 V C -0.084 175.922 176.094 -0.146 0.000 1.030 224 V CA -0.641 61.529 62.300 -0.218 0.000 0.881 224 V CB 1.553 33.259 31.823 -0.194 0.000 0.983 224 V HN 0.708 nan 8.190 nan 0.000 0.445 225 I N 3.363 123.762 120.570 -0.286 0.000 2.500 225 I HA 0.406 4.582 4.170 0.010 0.000 0.286 225 I C -0.292 175.788 176.117 -0.060 0.000 1.063 225 I CA -0.163 61.040 61.300 -0.163 0.000 1.062 225 I CB 2.131 39.948 38.000 -0.305 0.000 1.223 225 I HN 0.592 nan 8.210 nan 0.000 0.435 226 S N 8.398 124.210 115.700 0.187 0.000 2.475 226 S HA 0.900 5.376 4.470 0.010 0.000 0.298 226 S C -0.566 174.133 174.600 0.165 0.000 1.119 226 S CA -0.568 57.824 58.200 0.319 0.000 1.085 226 S CB 0.876 64.383 63.200 0.512 0.000 1.028 226 S HN 0.631 nan 8.310 nan 0.000 0.489 227 M N 3.002 122.697 119.600 0.159 0.000 2.471 227 M HA 0.567 5.053 4.480 0.010 0.000 0.284 227 M C -1.976 174.390 176.300 0.110 0.000 1.203 227 M CA -0.752 54.609 55.300 0.102 0.000 0.915 227 M CB 1.879 34.521 32.600 0.069 0.000 1.734 227 M HN 0.561 nan 8.290 nan 0.000 0.485 228 Q N 1.732 121.581 119.800 0.082 0.000 2.391 228 Q HA 0.430 4.776 4.340 0.010 0.000 0.279 228 Q C -1.515 174.516 176.000 0.052 0.000 1.028 228 Q CA -1.125 54.725 55.803 0.078 0.000 0.836 228 Q CB 3.948 32.740 28.738 0.089 0.000 1.414 228 Q HN 0.805 nan 8.270 nan 0.000 0.397 229 K N 0.162 120.589 120.400 0.046 0.000 2.276 229 K HA 0.616 4.942 4.320 0.010 0.000 0.259 229 K C 0.514 177.146 176.600 0.054 0.000 1.001 229 K CA 0.411 56.718 56.287 0.034 0.000 0.927 229 K CB 0.319 32.836 32.500 0.029 0.000 0.969 229 K HN 0.777 nan 8.250 nan 0.000 0.490 230 G N 0.241 109.076 108.800 0.058 0.000 2.632 230 G HA2 -0.115 3.851 3.960 0.010 0.000 0.224 230 G HA3 -0.115 3.851 3.960 0.010 0.000 0.224 230 G C 0.271 175.246 174.900 0.125 0.000 1.341 230 G CA -0.364 44.786 45.100 0.084 0.000 0.880 230 G HN 1.083 nan 8.290 nan 0.000 0.566 231 G N -0.580 108.321 108.800 0.167 0.000 4.100 231 G HA2 0.384 4.350 3.960 0.010 0.000 0.294 231 G HA3 0.384 4.350 3.960 0.010 0.000 0.294 231 G C 0.318 175.360 174.900 0.236 0.000 1.040 231 G CA 0.752 46.028 45.100 0.292 0.000 0.829 231 G HN 0.763 nan 8.290 nan 0.000 0.505 232 N N 1.600 120.382 118.700 0.136 0.000 3.124 232 N HA 0.041 4.787 4.740 0.010 0.000 0.284 232 N C 1.465 177.026 175.510 0.084 0.000 1.209 232 N CA -0.198 52.895 53.050 0.072 0.000 1.149 232 N CB 0.913 39.437 38.487 0.062 0.000 1.434 232 N HN -0.010 nan 8.380 nan 0.000 0.529 233 V N 2.772 122.731 119.914 0.075 0.000 2.490 233 V HA -0.186 3.940 4.120 0.010 0.000 0.250 233 V C 2.304 178.458 176.094 0.100 0.000 1.061 233 V CA 1.845 64.211 62.300 0.110 0.000 1.064 233 V CB -0.302 31.604 31.823 0.140 0.000 0.670 233 V HN 0.586 nan 8.190 nan 0.000 0.461 234 K N 0.012 120.440 120.400 0.047 0.000 2.097 234 K HA -0.124 4.202 4.320 0.010 0.000 0.206 234 K C 2.055 178.744 176.600 0.149 0.000 1.049 234 K CA 1.683 58.031 56.287 0.102 0.000 0.933 234 K CB -0.426 32.097 32.500 0.038 0.000 0.717 234 K HN 0.546 nan 8.250 nan 0.000 0.442 235 A N 0.366 123.250 122.820 0.106 0.000 1.968 235 A HA -0.037 4.289 4.320 0.010 0.000 0.217 235 A C 2.122 179.784 177.584 0.129 0.000 1.169 235 A CA 1.196 53.293 52.037 0.099 0.000 0.638 235 A CB -0.273 18.771 19.000 0.074 0.000 0.812 235 A HN 0.170 nan 8.150 nan 0.000 0.446 236 V N -1.433 118.576 119.914 0.158 0.000 2.453 236 V HA -0.165 3.961 4.120 0.010 0.000 0.247 236 V C 2.205 178.459 176.094 0.267 0.000 1.048 236 V CA 1.802 64.214 62.300 0.188 0.000 1.049 236 V CB -0.856 31.063 31.823 0.161 0.000 0.672 236 V HN 0.614 nan 8.190 nan 0.000 0.457 237 F N 1.127 121.139 119.950 0.103 0.000 2.206 237 F HA -0.060 4.473 4.527 0.010 0.000 0.298 237 F C 2.459 178.379 175.800 0.200 0.000 1.090 237 F CA 1.718 59.804 58.000 0.145 0.000 1.323 237 F CB -0.225 38.826 39.000 0.084 0.000 1.028 237 F HN 0.122 nan 8.300 nan 0.000 0.492 238 E N 0.804 121.063 120.200 0.099 0.000 2.077 238 E HA -0.274 4.082 4.350 0.010 0.000 0.193 238 E C 2.455 179.016 176.600 -0.066 0.000 0.989 238 E CA 1.302 57.685 56.400 -0.029 0.000 0.800 238 E CB -0.352 29.365 29.700 0.029 0.000 0.746 238 E HN 0.448 nan 8.360 nan 0.000 0.452 239 R N -0.762 119.740 120.500 0.003 0.000 2.090 239 R HA -0.115 4.231 4.340 0.010 0.000 0.228 239 R C 2.454 178.703 176.300 -0.085 0.000 1.110 239 R CA 1.098 57.158 56.100 -0.067 0.000 0.973 239 R CB -0.505 29.794 30.300 -0.001 0.000 0.869 239 R HN 0.153 nan 8.270 nan 0.000 0.440 240 F N 0.583 120.505 119.950 -0.046 0.000 2.046 240 F HA -0.079 4.454 4.527 0.009 0.000 0.297 240 F C 2.003 177.751 175.800 -0.087 0.000 1.123 240 F CA 2.241 60.278 58.000 0.061 0.000 1.199 240 F CB -0.850 38.201 39.000 0.084 0.000 0.972 240 F HN 0.089 nan 8.300 nan 0.000 0.474 241 G N -0.348 108.284 108.800 -0.279 0.000 2.408 241 G HA2 -0.263 3.703 3.960 0.010 0.000 0.217 241 G HA3 -0.263 3.703 3.960 0.010 0.000 0.217 241 G C 1.776 176.505 174.900 -0.284 0.000 1.150 241 G CA 0.629 45.498 45.100 -0.385 0.000 0.776 241 G HN 0.394 nan 8.290 nan 0.000 0.542 242 R N 0.289 120.641 120.500 -0.246 0.000 2.148 242 R HA 0.022 4.368 4.340 0.010 0.000 0.227 242 R C 2.599 178.746 176.300 -0.256 0.000 1.103 242 R CA 1.447 57.420 56.100 -0.213 0.000 0.983 242 R CB -0.484 29.705 30.300 -0.185 0.000 0.874 242 R HN 0.308 nan 8.270 nan 0.000 0.451 243 G N 0.741 109.320 108.800 -0.367 0.000 2.394 243 G HA2 -0.180 3.786 3.960 0.010 0.000 0.214 243 G HA3 -0.180 3.786 3.960 0.010 0.000 0.214 243 G C 1.391 176.222 174.900 -0.115 0.000 1.176 243 G CA 0.387 45.244 45.100 -0.405 0.000 0.786 243 G HN 0.205 nan 8.290 nan 0.000 0.533 244 L N 0.703 121.832 121.223 -0.156 0.000 2.012 244 L HA -0.123 4.223 4.340 0.010 0.000 0.210 244 L C 2.770 179.637 176.870 -0.005 0.000 1.073 244 L CA 1.091 55.860 54.840 -0.117 0.000 0.748 244 L CB -0.439 41.413 42.059 -0.346 0.000 0.891 244 L HN 0.122 nan 8.230 nan 0.000 0.431 245 N N 0.136 118.789 118.700 -0.079 0.000 2.120 245 N HA -0.154 4.592 4.740 0.010 0.000 0.188 245 N C 1.855 177.320 175.510 -0.076 0.000 1.024 245 N CA 1.575 54.588 53.050 -0.061 0.000 0.852 245 N CB -0.376 38.060 38.487 -0.086 0.000 1.003 245 N HN 0.339 nan 8.380 nan 0.000 0.424 246 A N 1.152 123.915 122.820 -0.094 0.000 1.902 246 A HA -0.047 4.279 4.320 0.010 0.000 0.217 246 A C 2.330 179.857 177.584 -0.095 0.000 1.181 246 A CA 0.892 52.871 52.037 -0.096 0.000 0.623 246 A CB -0.642 18.291 19.000 -0.111 0.000 0.818 246 A HN 0.216 nan 8.150 nan 0.000 0.443 247 I N -0.221 120.304 120.570 -0.076 0.000 2.226 247 I HA -0.268 3.908 4.170 0.010 0.000 0.245 247 I C 2.944 178.978 176.117 -0.139 0.000 1.100 247 I CA 1.038 62.289 61.300 -0.082 0.000 1.374 247 I CB -0.357 37.638 38.000 -0.008 0.000 1.057 247 I HN 0.351 nan 8.210 nan 0.000 0.413 248 A N 0.202 122.921 122.820 -0.168 0.000 1.933 248 A HA -0.262 4.064 4.320 0.010 0.000 0.218 248 A C 2.332 179.775 177.584 -0.234 0.000 1.175 248 A CA 1.893 53.712 52.037 -0.363 0.000 0.628 248 A CB -0.596 18.198 19.000 -0.343 0.000 0.814 248 A HN 0.515 nan 8.150 nan 0.000 0.444 249 E N -0.766 119.342 120.200 -0.154 0.000 2.072 249 E HA -0.204 4.152 4.350 0.010 0.000 0.191 249 E C 1.971 178.502 176.600 -0.115 0.000 0.985 249 E CA 1.042 57.370 56.400 -0.120 0.000 0.801 249 E CB -0.084 29.560 29.700 -0.094 0.000 0.750 249 E HN 0.551 nan 8.360 nan 0.000 0.452 250 Q N -0.202 119.528 119.800 -0.118 0.000 2.167 250 Q HA -0.091 4.255 4.340 0.010 0.000 0.202 250 Q C 2.077 178.006 176.000 -0.118 0.000 0.970 250 Q CA 1.068 56.806 55.803 -0.108 0.000 0.855 250 Q CB -0.140 28.532 28.738 -0.109 0.000 0.911 250 Q HN 0.444 nan 8.270 nan 0.000 0.438 251 M N 0.085 119.594 119.600 -0.151 0.000 2.200 251 M HA -0.110 4.376 4.480 0.010 0.000 0.265 251 M C 1.888 178.107 176.300 -0.135 0.000 1.066 251 M CA 1.005 56.211 55.300 -0.157 0.000 1.127 251 M CB -0.010 32.455 32.600 -0.225 0.000 1.379 251 M HN -0.093 nan 8.290 nan 0.000 0.420 252 K N 0.877 121.196 120.400 -0.136 0.000 2.152 252 K HA -0.123 4.203 4.320 0.010 0.000 0.206 252 K C 1.677 178.229 176.600 -0.081 0.000 1.048 252 K CA 1.314 57.537 56.287 -0.106 0.000 0.933 252 K CB -0.323 32.116 32.500 -0.102 0.000 0.721 252 K HN 0.390 nan 8.250 nan 0.000 0.447 253 K N 0.531 120.883 120.400 -0.079 0.000 2.281 253 K HA -0.109 4.217 4.320 0.010 0.000 0.203 253 K C 0.684 177.249 176.600 -0.059 0.000 1.046 253 K CA 1.021 57.269 56.287 -0.064 0.000 0.938 253 K CB 0.019 32.482 32.500 -0.063 0.000 0.737 253 K HN 0.093 nan 8.250 nan 0.000 0.458 254 N N -0.795 117.865 118.700 -0.067 0.000 2.238 254 N HA 0.091 4.837 4.740 0.010 0.000 0.235 254 N C 0.034 175.510 175.510 -0.056 0.000 1.209 254 N CA 0.488 53.503 53.050 -0.059 0.000 0.879 254 N CB 1.491 39.940 38.487 -0.064 0.000 1.136 254 N HN 0.204 nan 8.380 nan 0.000 0.517 255 G N 1.329 110.095 108.800 -0.057 0.000 2.249 255 G HA2 -0.292 3.674 3.960 0.010 0.000 0.273 255 G HA3 -0.292 3.674 3.960 0.010 0.000 0.273 255 G C -0.115 174.754 174.900 -0.052 0.000 1.036 255 G CA 0.092 45.162 45.100 -0.050 0.000 0.824 255 G HN 0.142 nan 8.290 nan 0.000 0.504 256 R N 0.265 120.721 120.500 -0.073 0.000 2.711 256 R HA 0.689 5.035 4.340 0.010 0.000 0.284 256 R C 0.313 176.542 176.300 -0.118 0.000 0.968 256 R CA -0.240 55.814 56.100 -0.076 0.000 0.924 256 R CB 1.683 31.935 30.300 -0.080 0.000 1.162 256 R HN 0.775 nan 8.270 nan 0.000 0.465 257 E N 0.755 120.899 120.200 -0.093 0.000 2.433 257 E HA 0.309 4.665 4.350 0.010 0.000 0.278 257 E C -1.059 175.533 176.600 -0.015 0.000 0.976 257 E CA -0.840 55.474 56.400 -0.144 0.000 0.793 257 E CB 0.803 30.464 29.700 -0.064 0.000 1.311 257 E HN 0.196 nan 8.360 nan 0.000 0.460 258 Y N 0.767 121.130 120.300 0.106 0.000 2.457 258 Y HA 0.152 4.709 4.550 0.010 0.000 0.341 258 Y C 0.917 176.969 175.900 0.253 0.000 1.240 258 Y CA -0.362 57.848 58.100 0.183 0.000 1.437 258 Y CB 0.420 39.021 38.460 0.235 0.000 1.328 258 Y HN 0.368 nan 8.280 nan 0.000 0.588 259 M N 2.561 122.435 119.600 0.457 0.000 2.184 259 M HA 0.140 4.626 4.480 0.010 0.000 0.351 259 M C -0.921 175.652 176.300 0.454 0.000 1.395 259 M CA 0.612 56.127 55.300 0.358 0.000 1.117 259 M CB 0.291 33.058 32.600 0.278 0.000 1.708 259 M HN 0.760 nan 8.290 nan 0.000 0.468 260 W N 5.247 126.605 121.300 0.096 0.000 3.571 260 W HA 0.455 5.125 4.660 0.015 0.000 0.294 260 W C -1.858 174.615 176.519 -0.077 0.000 1.257 260 W CA -0.557 56.752 57.345 -0.060 0.000 1.206 260 W CB 1.193 30.541 29.460 -0.188 0.000 1.325 260 W HN 0.741 nan 8.180 nan 0.000 0.546 261 N N 1.966 120.049 118.700 -1.028 0.000 2.525 261 N HA 0.296 5.042 4.740 0.010 0.000 0.270 261 N C 0.154 174.722 175.510 -1.569 0.000 1.321 261 N CA -0.680 51.744 53.050 -1.043 0.000 0.797 261 N CB 1.600 39.821 38.487 -0.445 0.000 1.529 261 N HN 0.581 nan 8.380 nan 0.000 0.491 262 Q N -0.242 118.967 119.800 -0.986 0.000 2.135 262 Q HA -0.157 4.189 4.340 0.010 0.000 0.204 262 Q C 1.499 177.255 176.000 -0.406 0.000 0.981 262 Q CA 1.409 56.839 55.803 -0.622 0.000 0.856 262 Q CB -0.029 28.582 28.738 -0.211 0.000 0.902 262 Q HN 0.633 nan 8.270 nan 0.000 0.425 263 R N 0.466 120.770 120.500 -0.327 0.000 2.066 263 R HA 0.044 4.390 4.340 0.010 0.000 0.224 263 R C 1.809 178.039 176.300 -0.116 0.000 1.122 263 R CA 0.634 56.653 56.100 -0.136 0.000 0.974 263 R CB 0.222 30.484 30.300 -0.063 0.000 0.871 263 R HN 0.197 nan 8.270 nan 0.000 0.435 264 L N 0.002 121.048 121.223 -0.295 0.000 2.607 264 L HA 0.294 4.640 4.340 0.010 0.000 0.228 264 L C 1.150 177.789 176.870 -0.384 0.000 1.123 264 L CA 0.182 54.819 54.840 -0.338 0.000 0.890 264 L CB 0.409 42.219 42.059 -0.414 0.000 1.103 264 L HN 0.508 nan 8.230 nan 0.000 0.468 265 G N -0.027 108.444 108.800 -0.548 0.000 2.550 265 G HA2 -0.349 3.617 3.960 0.010 0.000 0.277 265 G HA3 -0.349 3.617 3.960 0.010 0.000 0.277 265 G C -0.449 174.165 174.900 -0.477 0.000 1.190 265 G CA -0.193 44.573 45.100 -0.558 0.000 0.971 265 G HN 0.077 nan 8.290 nan 0.000 0.559 266 Y N 1.045 121.395 120.300 0.083 0.000 2.496 266 Y HA 0.511 5.068 4.550 0.011 0.000 0.334 266 Y C 1.269 177.151 175.900 -0.029 0.000 1.080 266 Y CA -0.152 58.024 58.100 0.126 0.000 1.355 266 Y CB 0.445 38.995 38.460 0.150 0.000 1.193 266 Y HN 0.473 nan 8.280 nan 0.000 0.523 267 L N 4.963 126.267 121.223 0.134 0.000 2.350 267 L HA 0.578 4.924 4.340 0.010 0.000 0.275 267 L C -0.021 176.923 176.870 0.123 0.000 1.099 267 L CA -0.563 54.285 54.840 0.014 0.000 0.808 267 L CB 0.537 42.610 42.059 0.023 0.000 1.149 267 L HN 0.778 nan 8.230 nan 0.000 0.442 268 C N -0.106 119.182 119.300 -0.021 0.000 3.236 268 C HA 0.761 5.227 4.460 0.010 0.000 0.312 268 C C 1.286 175.940 174.990 -0.560 0.000 1.374 268 C CA -0.414 58.439 59.018 -0.275 0.000 1.455 268 C CB 1.157 28.809 27.740 -0.148 0.000 1.834 268 C HN 0.923 nan 8.230 nan 0.000 0.460 269 A N -0.691 121.545 122.820 -0.974 0.000 1.972 269 A HA 0.085 4.411 4.320 0.010 0.000 0.219 269 A C 0.915 178.408 177.584 -0.152 0.000 1.169 269 A CA 1.434 53.049 52.037 -0.703 0.000 0.635 269 A CB -0.792 17.902 19.000 -0.509 0.000 0.810 269 A HN 0.987 nan 8.150 nan 0.000 0.446 270 C N 0.098 119.350 119.300 -0.081 0.000 2.239 270 C HA 0.431 4.897 4.460 0.010 0.000 0.325 270 C C -1.257 173.809 174.990 0.128 0.000 1.231 270 C CA -0.943 58.098 59.018 0.039 0.000 1.652 270 C CB 0.706 28.451 27.740 0.008 0.000 2.284 270 C HN 0.370 nan 8.230 nan 0.000 0.499 271 P HA -0.157 nan 4.420 nan 0.000 0.218 271 P C 1.676 179.143 177.300 0.278 0.000 1.146 271 P CA 1.643 64.935 63.100 0.321 0.000 0.813 271 P CB 0.035 31.959 31.700 0.374 0.000 0.778 272 S N -1.701 114.093 115.700 0.155 0.000 2.442 272 S HA -0.111 4.365 4.470 0.010 0.000 0.236 272 S C 1.565 176.243 174.600 0.131 0.000 1.007 272 S CA 1.192 59.432 58.200 0.067 0.000 0.965 272 S CB -1.055 62.132 63.200 -0.022 0.000 0.773 272 S HN 0.060 nan 8.310 nan 0.000 0.504 273 N N 0.285 119.047 118.700 0.104 0.000 2.328 273 N HA 0.406 5.152 4.740 0.010 0.000 0.247 273 N C -0.290 175.238 175.510 0.030 0.000 1.165 273 N CA -0.245 52.838 53.050 0.054 0.000 0.873 273 N CB -0.081 38.412 38.487 0.011 0.000 1.125 273 N HN 0.399 nan 8.380 nan 0.000 0.513 274 L N -1.339 119.892 121.223 0.013 0.000 2.482 274 L HA 0.395 4.741 4.340 0.010 0.000 0.242 274 L C 1.766 178.566 176.870 -0.117 0.000 1.210 274 L CA 0.421 55.194 54.840 -0.112 0.000 0.819 274 L CB 0.160 42.066 42.059 -0.255 0.000 1.203 274 L HN 0.322 nan 8.230 nan 0.000 0.495 275 G N -0.011 108.712 108.800 -0.128 0.000 4.886 275 G HA2 -0.403 3.563 3.960 0.010 0.000 0.305 275 G HA3 -0.403 3.563 3.960 0.010 0.000 0.305 275 G C 0.840 175.835 174.900 0.159 0.000 1.483 275 G CA 0.752 45.829 45.100 -0.038 0.000 1.029 275 G HN 0.761 nan 8.290 nan 0.000 0.746 276 T N -1.218 113.452 114.554 0.194 0.000 2.990 276 T HA 0.453 4.809 4.350 0.010 0.000 0.249 276 T C 2.649 177.454 174.700 0.176 0.000 1.039 276 T CA 1.657 63.925 62.100 0.281 0.000 1.036 276 T CB 0.351 69.420 68.868 0.336 0.000 0.994 276 T HN 2.550 nan 8.240 nan 0.000 0.489 277 G N 1.764 110.611 108.800 0.077 0.000 2.244 277 G HA2 -0.276 3.690 3.960 0.010 0.000 0.274 277 G HA3 -0.276 3.690 3.960 0.010 0.000 0.274 277 G C -0.018 174.880 174.900 -0.004 0.000 1.002 277 G CA 0.769 45.883 45.100 0.024 0.000 0.740 277 G HN 0.822 nan 8.290 nan 0.000 0.516 278 L N -0.297 120.907 121.223 -0.033 0.000 2.275 278 L HA 0.730 5.076 4.340 0.010 0.000 0.288 278 L C 0.491 177.247 176.870 -0.191 0.000 1.046 278 L CA -1.050 53.750 54.840 -0.066 0.000 0.805 278 L CB 0.910 42.980 42.059 0.019 0.000 1.193 278 L HN 0.141 nan 8.230 nan 0.000 0.426 279 R N 4.935 125.342 120.500 -0.155 0.000 2.358 279 R HA 0.610 4.956 4.340 0.010 0.000 0.309 279 R C -1.086 175.129 176.300 -0.141 0.000 1.026 279 R CA -0.475 55.531 56.100 -0.157 0.000 0.909 279 R CB 1.263 31.495 30.300 -0.113 0.000 1.153 279 R HN 0.772 nan 8.270 nan 0.000 0.515 280 A N 2.779 125.518 122.820 -0.136 0.000 2.289 280 A HA 0.511 4.837 4.320 0.010 0.000 0.298 280 A C -0.407 177.149 177.584 -0.046 0.000 1.208 280 A CA -0.384 51.595 52.037 -0.097 0.000 0.845 280 A CB 0.851 19.799 19.000 -0.087 0.000 1.125 280 A HN 0.773 nan 8.150 nan 0.000 0.517 281 S N 0.969 116.657 115.700 -0.021 0.000 2.595 281 S HA 0.821 5.298 4.470 0.010 0.000 0.281 281 S C -0.505 174.112 174.600 0.027 0.000 1.117 281 S CA -0.065 58.140 58.200 0.007 0.000 0.873 281 S CB 1.321 64.536 63.200 0.025 0.000 1.108 281 S HN 1.989 nan 8.310 nan 0.000 0.477 282 V N -1.128 118.803 119.914 0.028 0.000 2.962 282 V HA 0.628 4.754 4.120 0.010 0.000 0.313 282 V C -0.982 175.209 176.094 0.161 0.000 1.099 282 V CA -0.866 61.449 62.300 0.026 0.000 0.971 282 V CB 1.460 33.193 31.823 -0.151 0.000 1.028 282 V HN 1.076 nan 8.190 nan 0.000 0.430 283 H N 1.425 120.475 119.070 -0.033 0.000 2.640 283 H HA 0.664 5.226 4.556 0.009 0.000 0.297 283 H C -0.760 174.553 175.328 -0.025 0.000 1.073 283 H CA -0.315 55.721 56.048 -0.020 0.000 1.305 283 H CB 1.910 31.661 29.762 -0.019 0.000 1.404 283 H HN 0.660 nan 8.280 nan 0.000 0.459 284 V N 4.852 124.808 119.914 0.070 0.000 2.531 284 V HA 0.156 4.282 4.120 0.010 0.000 0.301 284 V C -0.682 175.452 176.094 0.066 0.000 1.034 284 V CA -0.671 61.659 62.300 0.049 0.000 0.865 284 V CB 1.999 33.817 31.823 -0.009 0.000 0.995 284 V HN 0.782 nan 8.190 nan 0.000 0.424 285 Q N 5.304 125.134 119.800 0.049 0.000 2.294 285 Q HA 0.562 4.908 4.340 0.010 0.000 0.257 285 Q C -1.213 174.788 176.000 0.002 0.000 0.955 285 Q CA -0.347 55.426 55.803 -0.049 0.000 0.936 285 Q CB 1.057 29.707 28.738 -0.145 0.000 1.188 285 Q HN 0.836 nan 8.270 nan 0.000 0.420 286 L N 5.135 126.324 121.223 -0.056 0.000 2.529 286 L HA 0.244 4.590 4.340 0.010 0.000 0.246 286 L C 0.759 177.574 176.870 -0.092 0.000 1.394 286 L CA -0.673 54.133 54.840 -0.056 0.000 0.906 286 L CB 0.369 42.341 42.059 -0.146 0.000 1.170 286 L HN 0.789 nan 8.230 nan 0.000 0.501 287 H N 0.397 119.489 119.070 0.038 0.000 2.319 287 H HA -0.128 4.434 4.556 0.011 0.000 0.299 287 H C 1.330 176.645 175.328 -0.021 0.000 1.092 287 H CA 1.736 57.792 56.048 0.013 0.000 1.302 287 H CB 0.457 30.230 29.762 0.019 0.000 1.373 287 H HN 0.566 nan 8.280 nan 0.000 0.497 288 Q N -0.019 119.841 119.800 0.100 0.000 2.165 288 Q HA -0.019 4.327 4.340 0.010 0.000 0.197 288 Q C 2.652 178.624 176.000 -0.047 0.000 0.952 288 Q CA 0.158 55.983 55.803 0.037 0.000 0.848 288 Q CB -0.727 28.043 28.738 0.054 0.000 0.931 288 Q HN 0.250 nan 8.270 nan 0.000 0.470 289 L N 1.838 122.976 121.223 -0.143 0.000 2.131 289 L HA -0.142 4.204 4.340 0.010 0.000 0.210 289 L C 2.222 178.723 176.870 -0.616 0.000 1.092 289 L CA 2.057 56.721 54.840 -0.293 0.000 0.759 289 L CB -0.695 41.161 42.059 -0.339 0.000 0.903 289 L HN 0.254 nan 8.230 nan 0.000 0.435 290 S N -1.525 113.742 115.700 -0.722 0.000 2.447 290 S HA -0.158 4.318 4.470 0.010 0.000 0.233 290 S C 1.684 176.139 174.600 -0.241 0.000 1.006 290 S CA 0.919 58.611 58.200 -0.847 0.000 0.957 290 S CB -0.501 62.517 63.200 -0.304 0.000 0.773 290 S HN 0.579 nan 8.310 nan 0.000 0.507 291 K N 0.388 120.724 120.400 -0.106 0.000 2.387 291 K HA 0.173 4.499 4.320 0.010 0.000 0.198 291 K C 0.251 176.869 176.600 0.031 0.000 1.022 291 K CA -0.188 56.099 56.287 0.001 0.000 1.128 291 K CB 0.113 32.619 32.500 0.010 0.000 0.853 291 K HN 0.472 nan 8.250 nan 0.000 0.523 292 H N 2.351 121.392 119.070 -0.048 0.000 2.548 292 H HA 0.088 4.650 4.556 0.010 0.000 0.331 292 H C -1.722 173.645 175.328 0.065 0.000 1.093 292 H CA -1.844 54.207 56.048 0.006 0.000 1.367 292 H CB 1.617 31.377 29.762 -0.004 0.000 1.455 292 H HN -0.097 nan 8.280 nan 0.000 0.519 293 P HA -0.126 nan 4.420 nan 0.000 0.219 293 P C 0.906 178.320 177.300 0.191 0.000 1.146 293 P CA 0.968 64.097 63.100 0.048 0.000 0.808 293 P CB 0.552 32.208 31.700 -0.073 0.000 0.779 294 K N -1.517 119.145 120.400 0.436 0.000 2.404 294 K HA 0.072 4.398 4.320 0.010 0.000 0.194 294 K C 1.572 178.298 176.600 0.209 0.000 1.023 294 K CA -0.361 56.096 56.287 0.283 0.000 1.094 294 K CB -0.734 31.923 32.500 0.262 0.000 0.841 294 K HN 0.055 nan 8.250 nan 0.000 0.523 295 F N 3.059 123.057 119.950 0.080 0.000 2.065 295 F HA -0.231 4.303 4.527 0.013 0.000 0.298 295 F C 1.649 177.406 175.800 -0.071 0.000 1.112 295 F CA 1.844 59.820 58.000 -0.040 0.000 1.212 295 F CB -0.033 38.934 39.000 -0.055 0.000 0.975 295 F HN 0.104 nan 8.300 nan 0.000 0.476 296 E N -0.392 119.681 120.200 -0.212 0.000 2.204 296 E HA -0.189 4.167 4.350 0.010 0.000 0.194 296 E C 1.607 178.075 176.600 -0.220 0.000 0.989 296 E CA 1.401 57.594 56.400 -0.345 0.000 0.824 296 E CB -0.353 29.244 29.700 -0.171 0.000 0.756 296 E HN 0.549 nan 8.360 nan 0.000 0.477 297 D N 0.867 121.201 120.400 -0.109 0.000 2.162 297 D HA -0.045 4.601 4.640 0.010 0.000 0.203 297 D C 1.906 178.157 176.300 -0.081 0.000 0.967 297 D CA 0.583 54.541 54.000 -0.070 0.000 0.840 297 D CB -0.061 40.728 40.800 -0.019 0.000 0.972 297 D HN 0.125 nan 8.370 nan 0.000 0.482 298 I N 0.430 120.949 120.570 -0.085 0.000 2.179 298 I HA -0.231 3.945 4.170 0.010 0.000 0.242 298 I C 2.163 178.211 176.117 -0.115 0.000 1.088 298 I CA 0.677 61.932 61.300 -0.076 0.000 1.357 298 I CB -0.287 37.688 38.000 -0.043 0.000 1.051 298 I HN -0.064 nan 8.210 nan 0.000 0.409 299 V N 0.449 120.233 119.914 -0.218 0.000 2.287 299 V HA -0.261 3.865 4.120 0.010 0.000 0.248 299 V C 2.468 178.474 176.094 -0.147 0.000 1.053 299 V CA 1.748 63.909 62.300 -0.232 0.000 1.027 299 V CB -0.550 31.024 31.823 -0.415 0.000 0.646 299 V HN 0.249 nan 8.190 nan 0.000 0.447 300 V N 0.201 120.031 119.914 -0.140 0.000 2.343 300 V HA -0.265 3.861 4.120 0.010 0.000 0.247 300 V C 2.695 178.757 176.094 -0.053 0.000 1.051 300 V CA 2.049 64.297 62.300 -0.087 0.000 1.036 300 V CB -1.078 30.699 31.823 -0.077 0.000 0.654 300 V HN 0.574 nan 8.190 nan 0.000 0.451 301 A N -0.401 122.388 122.820 -0.051 0.000 1.933 301 A HA -0.116 4.210 4.320 0.010 0.000 0.218 301 A C 2.056 179.627 177.584 -0.022 0.000 1.175 301 A CA 1.483 53.503 52.037 -0.030 0.000 0.628 301 A CB -0.512 18.471 19.000 -0.028 0.000 0.814 301 A HN 0.536 nan 8.150 nan 0.000 0.444 302 L N -0.919 120.286 121.223 -0.031 0.000 2.622 302 L HA -0.054 4.292 4.340 0.010 0.000 0.233 302 L C 0.411 177.280 176.870 -0.002 0.000 1.156 302 L CA 0.356 55.186 54.840 -0.017 0.000 0.866 302 L CB -0.517 41.527 42.059 -0.025 0.000 0.980 302 L HN 0.502 nan 8.230 nan 0.000 0.448 303 Q N 0.056 119.853 119.800 -0.005 0.000 2.478 303 Q HA -0.189 4.157 4.340 0.010 0.000 0.286 303 Q C -0.527 175.480 176.000 0.012 0.000 1.299 303 Q CA 0.512 56.324 55.803 0.016 0.000 0.826 303 Q CB -1.650 27.118 28.738 0.051 0.000 1.199 303 Q HN 0.490 nan 8.270 nan 0.000 0.451 304 L N -0.416 120.792 121.223 -0.026 0.000 2.286 304 L HA 0.545 4.892 4.340 0.010 0.000 0.265 304 L C 0.351 177.178 176.870 -0.072 0.000 1.012 304 L CA -0.898 53.917 54.840 -0.042 0.000 0.818 304 L CB 1.679 43.707 42.059 -0.052 0.000 1.337 304 L HN 0.065 nan 8.230 nan 0.000 0.438 305 Q N 1.145 120.900 119.800 -0.075 0.000 2.377 305 Q HA 0.428 4.774 4.340 0.010 0.000 0.271 305 Q C -1.346 174.602 176.000 -0.088 0.000 1.077 305 Q CA -0.771 54.980 55.803 -0.087 0.000 0.820 305 Q CB 3.407 32.099 28.738 -0.075 0.000 1.347 305 Q HN 0.348 nan 8.270 nan 0.000 0.444 306 K N 2.367 122.706 120.400 -0.101 0.000 2.316 306 K HA 0.612 4.938 4.320 0.010 0.000 0.251 306 K C -1.124 175.474 176.600 -0.004 0.000 0.934 306 K CA -0.359 55.889 56.287 -0.066 0.000 0.802 306 K CB 1.678 34.059 32.500 -0.198 0.000 1.171 306 K HN 0.801 nan 8.250 nan 0.000 0.426 307 R N 0.715 121.258 120.500 0.071 0.000 2.756 307 R HA 0.431 4.777 4.340 0.010 0.000 0.273 307 R C -0.435 175.893 176.300 0.046 0.000 1.030 307 R CA -1.033 55.094 56.100 0.044 0.000 0.887 307 R CB 0.236 30.516 30.300 -0.033 0.000 1.274 307 R HN 0.593 nan 8.270 nan 0.000 0.461 308 G N -0.372 108.418 108.800 -0.016 0.000 2.684 308 G HA2 0.221 4.187 3.960 0.010 0.000 0.255 308 G HA3 0.221 4.187 3.960 0.010 0.000 0.255 308 G C 0.387 175.199 174.900 -0.147 0.000 1.219 308 G CA -0.062 44.983 45.100 -0.093 0.000 0.901 308 G HN 0.579 nan 8.290 nan 0.000 0.548 309 T N 0.153 114.575 114.554 -0.220 0.000 2.951 309 T HA 0.001 4.357 4.350 0.010 0.000 0.268 309 T C 2.129 176.764 174.700 -0.109 0.000 1.073 309 T CA 1.192 63.114 62.100 -0.296 0.000 1.134 309 T CB 0.046 68.742 68.868 -0.287 0.000 0.884 309 T HN 0.608 nan 8.240 nan 0.000 0.479 310 G N 0.271 109.037 108.800 -0.055 0.000 3.233 310 G HA2 0.503 4.469 3.960 0.010 0.000 0.227 310 G HA3 0.503 4.469 3.960 0.010 0.000 0.227 310 G C 0.714 175.648 174.900 0.056 0.000 1.175 310 G CA 0.103 45.204 45.100 0.002 0.000 0.781 310 G HN 0.803 nan 8.290 nan 0.000 0.542 311 G N -0.089 108.736 108.800 0.041 0.000 2.428 311 G HA2 -0.159 3.807 3.960 0.010 0.000 0.202 311 G HA3 -0.159 3.807 3.960 0.010 0.000 0.202 311 G C -0.366 174.543 174.900 0.015 0.000 1.247 311 G CA -0.273 44.861 45.100 0.057 0.000 1.020 311 G HN 0.479 nan 8.290 nan 0.000 0.529 312 E N 0.726 120.926 120.200 -0.000 0.000 2.376 312 E HA 0.344 4.700 4.350 0.010 0.000 0.266 312 E C 0.389 176.959 176.600 -0.049 0.000 1.009 312 E CA 0.183 56.512 56.400 -0.119 0.000 0.902 312 E CB -0.069 29.545 29.700 -0.143 0.000 0.972 312 E HN 0.732 nan 8.360 nan 0.000 0.439 313 H N 1.172 120.258 119.070 0.026 0.000 2.880 313 H HA -0.142 4.420 4.556 0.010 0.000 0.304 313 H C -0.568 174.772 175.328 0.019 0.000 1.259 313 H CA 1.215 57.277 56.048 0.023 0.000 1.153 313 H CB -2.304 27.472 29.762 0.024 0.000 1.395 313 H HN 0.635 nan 8.280 nan 0.000 0.420 314 T N -3.043 111.557 114.554 0.076 0.000 2.901 314 T HA 0.862 5.218 4.350 0.010 0.000 0.293 314 T C 0.326 175.031 174.700 0.007 0.000 1.084 314 T CA -0.429 61.696 62.100 0.042 0.000 1.008 314 T CB 3.039 71.921 68.868 0.023 0.000 1.170 314 T HN 0.523 nan 8.240 nan 0.000 0.509 315 A N 0.887 123.700 122.820 -0.012 0.000 2.302 315 A HA 0.786 5.112 4.320 0.010 0.000 0.285 315 A C 0.587 178.101 177.584 -0.116 0.000 1.105 315 A CA -0.538 51.475 52.037 -0.040 0.000 0.816 315 A CB -0.160 18.824 19.000 -0.026 0.000 1.067 315 A HN 1.490 nan 8.150 nan 0.000 0.489 316 A N 1.449 124.150 122.820 -0.199 0.000 2.309 316 A HA 0.544 4.870 4.320 0.010 0.000 0.290 316 A C -0.119 177.289 177.584 -0.292 0.000 1.206 316 A CA -0.342 51.459 52.037 -0.393 0.000 0.850 316 A CB -0.144 18.302 19.000 -0.923 0.000 1.118 316 A HN 1.039 nan 8.150 nan 0.000 0.523 317 V N 2.902 122.669 119.914 -0.244 0.000 2.439 317 V HA 0.327 4.453 4.120 0.010 0.000 0.282 317 V C 0.647 176.648 176.094 -0.153 0.000 1.039 317 V CA 0.112 62.319 62.300 -0.155 0.000 0.913 317 V CB 0.963 32.722 31.823 -0.107 0.000 0.983 317 V HN 1.055 nan 8.190 nan 0.000 0.460 318 D N 3.118 123.464 120.400 -0.090 0.000 2.837 318 D HA -0.211 4.435 4.640 0.010 0.000 0.230 318 D C 0.531 176.758 176.300 -0.122 0.000 1.152 318 D CA 1.297 55.275 54.000 -0.036 0.000 0.736 318 D CB -0.982 39.812 40.800 -0.010 0.000 1.084 318 D HN 0.974 nan 8.370 nan 0.000 0.429 319 D N -2.202 118.090 120.400 -0.181 0.000 2.945 319 D HA -0.184 4.462 4.640 0.010 0.000 0.225 319 D C -0.170 175.966 176.300 -0.274 0.000 1.158 319 D CA 1.063 54.934 54.000 -0.215 0.000 0.805 319 D CB -1.366 39.353 40.800 -0.135 0.000 1.098 319 D HN 0.327 nan 8.370 nan 0.000 0.426 320 V N 1.117 120.818 119.914 -0.355 0.000 2.383 320 V HA 0.330 4.456 4.120 0.010 0.000 0.275 320 V C 0.200 176.047 176.094 -0.413 0.000 1.036 320 V CA -0.395 61.746 62.300 -0.265 0.000 0.889 320 V CB 0.757 32.454 31.823 -0.210 0.000 0.985 320 V HN -0.007 nan 8.190 nan 0.000 0.459 321 Y N 1.702 121.924 120.300 -0.130 0.000 2.487 321 Y HA 0.436 4.992 4.550 0.010 0.000 0.337 321 Y C 0.358 176.166 175.900 -0.154 0.000 1.076 321 Y CA -1.009 57.028 58.100 -0.104 0.000 1.115 321 Y CB 1.404 39.883 38.460 0.031 0.000 1.235 321 Y HN 0.539 nan 8.280 nan 0.000 0.468 322 D N 3.149 123.551 120.400 0.004 0.000 2.441 322 D HA 0.210 4.856 4.640 0.010 0.000 0.221 322 D C -0.936 175.398 176.300 0.056 0.000 1.156 322 D CA -0.023 53.984 54.000 0.012 0.000 0.896 322 D CB 0.123 40.916 40.800 -0.011 0.000 1.028 322 D HN 0.287 nan 8.370 nan 0.000 0.509 323 I N 2.672 123.271 120.570 0.048 0.000 2.359 323 I HA 0.327 4.503 4.170 0.010 0.000 0.294 323 I C 0.612 176.722 176.117 -0.012 0.000 0.987 323 I CA -0.572 60.730 61.300 0.004 0.000 1.225 323 I CB 1.044 39.034 38.000 -0.015 0.000 1.366 323 I HN 0.365 nan 8.210 nan 0.000 0.466 324 S N 4.806 120.489 115.700 -0.028 0.000 2.625 324 S HA 0.457 4.933 4.470 0.010 0.000 0.271 324 S C -0.838 173.735 174.600 -0.044 0.000 1.161 324 S CA -1.091 57.087 58.200 -0.035 0.000 0.820 324 S CB 1.977 65.150 63.200 -0.045 0.000 1.137 324 S HN 0.643 nan 8.310 nan 0.000 0.470 325 N N 0.646 119.314 118.700 -0.054 0.000 2.492 325 N HA 0.227 4.973 4.740 0.010 0.000 0.262 325 N C 1.016 176.462 175.510 -0.107 0.000 1.202 325 N CA 0.113 53.132 53.050 -0.052 0.000 0.926 325 N CB 1.169 39.618 38.487 -0.063 0.000 1.078 325 N HN 0.832 nan 8.380 nan 0.000 0.454 326 A N 2.172 124.959 122.820 -0.055 0.000 1.935 326 A HA 0.265 4.591 4.320 0.010 0.000 0.214 326 A C 1.188 178.724 177.584 -0.081 0.000 1.178 326 A CA 1.005 53.005 52.037 -0.062 0.000 0.640 326 A CB -0.506 18.477 19.000 -0.029 0.000 0.825 326 A HN 0.916 nan 8.150 nan 0.000 0.447 327 A N -1.257 121.533 122.820 -0.050 0.000 2.257 327 A HA 0.658 4.984 4.320 0.010 0.000 0.289 327 A C 0.989 178.386 177.584 -0.311 0.000 1.095 327 A CA -0.497 51.535 52.037 -0.007 0.000 0.836 327 A CB 0.505 19.659 19.000 0.257 0.000 1.111 327 A HN 0.259 nan 8.150 nan 0.000 0.497 328 R N -0.764 119.689 120.500 -0.079 0.000 2.507 328 R HA 0.341 4.687 4.340 0.010 0.000 0.230 328 R C -0.151 176.231 176.300 0.136 0.000 0.897 328 R CA 0.168 56.168 56.100 -0.167 0.000 1.006 328 R CB -0.243 30.043 30.300 -0.024 0.000 1.341 328 R HN 0.626 nan 8.270 nan 0.000 0.604 329 L N 0.916 122.258 121.223 0.199 0.000 2.331 329 L HA 0.319 4.665 4.340 0.010 0.000 0.268 329 L C 0.485 177.493 176.870 0.230 0.000 1.015 329 L CA -0.434 54.446 54.840 0.066 0.000 0.807 329 L CB 1.135 42.955 42.059 -0.399 0.000 1.293 329 L HN 0.087 nan 8.230 nan 0.000 0.451 330 K N -0.637 119.853 120.400 0.150 0.000 3.553 330 K HA -0.158 4.168 4.320 0.010 0.000 0.303 330 K C -0.528 176.071 176.600 -0.003 0.000 1.327 330 K CA 1.069 57.447 56.287 0.152 0.000 0.983 330 K CB -0.872 31.741 32.500 0.190 0.000 1.275 330 K HN 0.509 nan 8.250 nan 0.000 0.453 331 K N 0.599 120.925 120.400 -0.124 0.000 2.532 331 K HA 0.286 4.612 4.320 0.010 0.000 0.265 331 K C -0.329 176.093 176.600 -0.298 0.000 0.948 331 K CA -0.299 55.727 56.287 -0.436 0.000 0.842 331 K CB 2.109 33.965 32.500 -1.074 0.000 1.392 331 K HN 0.139 nan 8.250 nan 0.000 0.436 332 S N 0.497 116.087 115.700 -0.184 0.000 2.614 332 S HA 0.114 4.590 4.470 0.010 0.000 0.265 332 S C 0.855 175.523 174.600 0.113 0.000 1.303 332 S CA -0.290 57.932 58.200 0.036 0.000 1.000 332 S CB 1.093 64.331 63.200 0.063 0.000 0.935 332 S HN 0.584 nan 8.310 nan 0.000 0.551 333 E N 1.041 121.420 120.200 0.299 0.000 2.033 333 E HA -0.158 4.199 4.350 0.010 0.000 0.199 333 E C 2.129 178.809 176.600 0.134 0.000 1.011 333 E CA 1.215 57.840 56.400 0.376 0.000 0.815 333 E CB -0.241 29.796 29.700 0.562 0.000 0.755 333 E HN 0.577 nan 8.360 nan 0.000 0.451 334 R N 0.910 121.498 120.500 0.147 0.000 2.139 334 R HA -0.216 4.130 4.340 0.010 0.000 0.243 334 R C 1.943 178.145 176.300 -0.163 0.000 1.145 334 R CA 1.818 57.850 56.100 -0.113 0.000 0.976 334 R CB -0.125 30.266 30.300 0.151 0.000 0.866 334 R HN 0.317 nan 8.270 nan 0.000 0.449 335 E N -1.176 118.963 120.200 -0.101 0.000 2.230 335 E HA -0.055 4.301 4.350 0.010 0.000 0.192 335 E C 1.731 178.233 176.600 -0.162 0.000 0.987 335 E CA 0.447 56.754 56.400 -0.154 0.000 0.841 335 E CB -0.097 29.484 29.700 -0.199 0.000 0.783 335 E HN 0.331 nan 8.360 nan 0.000 0.481 336 F N -0.239 119.669 119.950 -0.069 0.000 2.186 336 F HA -0.169 4.360 4.527 0.004 0.000 0.299 336 F C 2.144 177.875 175.800 -0.115 0.000 1.090 336 F CA 0.516 58.475 58.000 -0.067 0.000 1.307 336 F CB 0.089 39.062 39.000 -0.045 0.000 1.019 336 F HN -0.034 nan 8.300 nan 0.000 0.489 337 V N -0.446 119.442 119.914 -0.043 0.000 2.515 337 V HA -0.295 3.831 4.120 0.010 0.000 0.250 337 V C 2.132 178.164 176.094 -0.104 0.000 1.058 337 V CA 1.846 64.040 62.300 -0.176 0.000 1.064 337 V CB -0.559 30.927 31.823 -0.562 0.000 0.675 337 V HN 0.269 nan 8.190 nan 0.000 0.461 338 Q N -0.283 119.453 119.800 -0.107 0.000 2.230 338 Q HA -0.115 4.231 4.340 0.010 0.000 0.202 338 Q C 1.870 177.865 176.000 -0.009 0.000 0.963 338 Q CA 1.348 57.112 55.803 -0.064 0.000 0.866 338 Q CB -0.322 28.372 28.738 -0.073 0.000 0.931 338 Q HN 0.564 nan 8.270 nan 0.000 0.452 339 L N -0.460 120.772 121.223 0.015 0.000 2.056 339 L HA -0.051 4.295 4.340 0.010 0.000 0.207 339 L C 1.941 178.856 176.870 0.075 0.000 1.078 339 L CA 1.348 56.218 54.840 0.050 0.000 0.749 339 L CB -0.596 41.523 42.059 0.101 0.000 0.901 339 L HN 0.417 nan 8.230 nan 0.000 0.433 340 L N -0.597 120.680 121.223 0.091 0.000 2.046 340 L HA -0.172 4.174 4.340 0.010 0.000 0.208 340 L C 2.299 179.303 176.870 0.224 0.000 1.077 340 L CA 1.771 56.682 54.840 0.118 0.000 0.747 340 L CB -0.433 41.692 42.059 0.110 0.000 0.896 340 L HN 0.276 nan 8.230 nan 0.000 0.432 341 I N -0.247 120.458 120.570 0.226 0.000 2.099 341 I HA -0.327 3.849 4.170 0.010 0.000 0.239 341 I C 2.123 178.366 176.117 0.211 0.000 1.066 341 I CA 1.652 63.105 61.300 0.256 0.000 1.324 341 I CB -0.669 37.314 38.000 -0.029 0.000 1.037 341 I HN 0.288 nan 8.210 nan 0.000 0.401 342 D N 0.983 121.441 120.400 0.095 0.000 2.104 342 D HA -0.157 4.489 4.640 0.010 0.000 0.194 342 D C 2.154 178.497 176.300 0.072 0.000 0.994 342 D CA 1.705 55.743 54.000 0.064 0.000 0.830 342 D CB -0.756 40.062 40.800 0.029 0.000 0.959 342 D HN 0.446 nan 8.370 nan 0.000 0.452 343 G N 0.601 109.443 108.800 0.070 0.000 2.421 343 G HA2 -0.196 3.770 3.960 0.010 0.000 0.216 343 G HA3 -0.196 3.770 3.960 0.010 0.000 0.216 343 G C 1.874 176.793 174.900 0.031 0.000 1.171 343 G CA 0.775 45.899 45.100 0.039 0.000 0.775 343 G HN 0.251 nan 8.290 nan 0.000 0.543 344 V N 0.703 120.648 119.914 0.052 0.000 2.427 344 V HA -0.129 3.997 4.120 0.010 0.000 0.248 344 V C 2.778 178.880 176.094 0.012 0.000 1.051 344 V CA 2.006 64.282 62.300 -0.040 0.000 1.048 344 V CB -0.342 31.302 31.823 -0.298 0.000 0.666 344 V HN 0.340 nan 8.190 nan 0.000 0.456 345 K N 0.025 120.516 120.400 0.151 0.000 2.097 345 K HA -0.185 4.141 4.320 0.010 0.000 0.206 345 K C 2.235 178.846 176.600 0.018 0.000 1.049 345 K CA 1.330 57.686 56.287 0.115 0.000 0.933 345 K CB -0.199 32.386 32.500 0.140 0.000 0.717 345 K HN 0.435 nan 8.250 nan 0.000 0.442 346 K N 0.904 121.312 120.400 0.014 0.000 2.057 346 K HA -0.096 4.230 4.320 0.010 0.000 0.207 346 K C 2.143 178.719 176.600 -0.040 0.000 1.049 346 K CA 1.115 57.393 56.287 -0.014 0.000 0.931 346 K CB -0.166 32.329 32.500 -0.008 0.000 0.714 346 K HN 0.074 nan 8.250 nan 0.000 0.440 347 L N 0.818 122.018 121.223 -0.038 0.000 2.042 347 L HA -0.205 4.141 4.340 0.010 0.000 0.210 347 L C 2.353 179.156 176.870 -0.112 0.000 1.076 347 L CA 1.214 56.024 54.840 -0.050 0.000 0.749 347 L CB -0.448 41.598 42.059 -0.023 0.000 0.893 347 L HN 0.194 nan 8.230 nan 0.000 0.432 348 I N -0.446 120.033 120.570 -0.152 0.000 2.315 348 I HA -0.260 3.916 4.170 0.010 0.000 0.248 348 I C 2.070 178.026 176.117 -0.270 0.000 1.117 348 I CA 1.008 62.125 61.300 -0.305 0.000 1.404 348 I CB -0.381 37.430 38.000 -0.315 0.000 1.071 348 I HN 0.254 nan 8.210 nan 0.000 0.419 349 D N 0.761 121.073 120.400 -0.147 0.000 2.144 349 D HA -0.168 4.478 4.640 0.010 0.000 0.199 349 D C 2.300 178.544 176.300 -0.095 0.000 0.984 349 D CA 1.437 55.376 54.000 -0.102 0.000 0.834 349 D CB -0.131 40.635 40.800 -0.057 0.000 0.955 349 D HN 0.322 nan 8.370 nan 0.000 0.465 350 M N 0.098 119.640 119.600 -0.096 0.000 2.175 350 M HA -0.145 4.341 4.480 0.010 0.000 0.264 350 M C 2.119 178.364 176.300 -0.092 0.000 1.063 350 M CA 1.070 56.315 55.300 -0.092 0.000 1.119 350 M CB -0.062 32.477 32.600 -0.102 0.000 1.377 350 M HN -0.140 nan 8.290 nan 0.000 0.415 351 E N 0.832 120.960 120.200 -0.120 0.000 2.077 351 E HA -0.200 4.156 4.350 0.010 0.000 0.193 351 E C 1.842 178.417 176.600 -0.041 0.000 0.989 351 E CA 1.590 57.937 56.400 -0.088 0.000 0.800 351 E CB -0.065 29.557 29.700 -0.129 0.000 0.746 351 E HN 0.493 nan 8.360 nan 0.000 0.452 352 Q N -0.641 119.106 119.800 -0.089 0.000 2.297 352 Q HA -0.010 4.336 4.340 0.010 0.000 0.204 352 Q C 2.004 178.004 176.000 0.001 0.000 0.962 352 Q CA 0.944 56.736 55.803 -0.019 0.000 0.879 352 Q CB -0.010 28.701 28.738 -0.046 0.000 0.947 352 Q HN 0.384 nan 8.270 nan 0.000 0.462 353 A N 0.819 123.629 122.820 -0.018 0.000 1.872 353 A HA -0.104 4.222 4.320 0.010 0.000 0.214 353 A C 1.995 179.586 177.584 0.012 0.000 1.187 353 A CA 0.826 52.861 52.037 -0.004 0.000 0.614 353 A CB -0.535 18.456 19.000 -0.016 0.000 0.826 353 A HN 0.271 nan 8.150 nan 0.000 0.442 354 L N -0.534 120.697 121.223 0.013 0.000 2.131 354 L HA -0.187 4.159 4.340 0.010 0.000 0.210 354 L C 2.488 179.381 176.870 0.039 0.000 1.092 354 L CA 1.367 56.227 54.840 0.034 0.000 0.759 354 L CB -0.606 41.477 42.059 0.039 0.000 0.903 354 L HN 0.484 nan 8.230 nan 0.000 0.435 355 E N 0.303 120.530 120.200 0.046 0.000 2.153 355 E HA -0.184 4.172 4.350 0.010 0.000 0.194 355 E C 1.804 178.429 176.600 0.041 0.000 0.988 355 E CA 1.149 57.583 56.400 0.056 0.000 0.811 355 E CB -0.078 29.674 29.700 0.088 0.000 0.746 355 E HN 0.479 nan 8.360 nan 0.000 0.466 356 A N 0.067 122.907 122.820 0.034 0.000 2.370 356 A HA 0.352 4.678 4.320 0.010 0.000 0.238 356 A C 1.433 179.031 177.584 0.022 0.000 1.289 356 A CA 0.536 52.589 52.037 0.027 0.000 0.885 356 A CB -0.254 18.761 19.000 0.024 0.000 0.961 356 A HN 0.280 nan 8.150 nan 0.000 0.499 357 G N -0.122 108.693 108.800 0.025 0.000 2.179 357 G HA2 -0.284 3.682 3.960 0.010 0.000 0.257 357 G HA3 -0.284 3.682 3.960 0.010 0.000 0.257 357 G C 0.263 175.177 174.900 0.024 0.000 1.010 357 G CA 0.892 46.006 45.100 0.023 0.000 0.736 357 G HN 0.591 nan 8.290 nan 0.000 0.513 358 K N -0.154 120.260 120.400 0.024 0.000 2.109 358 K HA 0.589 4.915 4.320 0.010 0.000 0.243 358 K C 0.516 177.135 176.600 0.031 0.000 1.006 358 K CA -0.158 56.142 56.287 0.023 0.000 0.917 358 K CB 1.300 33.809 32.500 0.016 0.000 1.081 358 K HN 0.144 nan 8.250 nan 0.000 0.468 359 S N 0.790 116.509 115.700 0.030 0.000 2.616 359 S HA 0.265 4.741 4.470 0.010 0.000 0.277 359 S C 0.780 175.394 174.600 0.024 0.000 1.234 359 S CA -0.772 57.455 58.200 0.044 0.000 1.028 359 S CB 0.365 63.591 63.200 0.043 0.000 0.988 359 S HN 0.598 nan 8.310 nan 0.000 0.522 360 I N 0.087 120.670 120.570 0.021 0.000 4.025 360 I HA 0.394 4.570 4.170 0.010 0.000 0.336 360 I C 0.469 176.575 176.117 -0.019 0.000 1.390 360 I CA -0.152 61.132 61.300 -0.027 0.000 1.099 360 I CB 0.026 37.963 38.000 -0.105 0.000 1.049 360 I HN 0.368 nan 8.210 nan 0.000 0.394 361 D N 3.300 123.710 120.400 0.018 0.000 2.190 361 D HA -0.204 4.442 4.640 0.010 0.000 0.200 361 D C 0.797 177.102 176.300 0.008 0.000 0.992 361 D CA 1.897 55.911 54.000 0.024 0.000 0.854 361 D CB -0.104 40.718 40.800 0.037 0.000 0.936 361 D HN 0.756 nan 8.370 nan 0.000 0.462 362 D N -0.946 119.455 120.400 0.002 0.000 2.738 362 D HA 0.105 4.751 4.640 0.010 0.000 0.246 362 D C 1.065 177.360 176.300 -0.009 0.000 1.270 362 D CA -0.100 53.900 54.000 -0.002 0.000 0.833 362 D CB -0.354 40.447 40.800 0.002 0.000 1.040 362 D HN 0.183 nan 8.370 nan 0.000 0.487 363 L N -0.575 120.637 121.223 -0.018 0.000 2.781 363 L HA 0.341 4.687 4.340 0.010 0.000 0.245 363 L C 0.676 177.529 176.870 -0.028 0.000 1.118 363 L CA -0.254 54.571 54.840 -0.025 0.000 0.918 363 L CB 0.488 42.525 42.059 -0.036 0.000 1.246 363 L HN 0.047 nan 8.230 nan 0.000 0.526 364 I N 2.385 122.939 120.570 -0.028 0.000 2.598 364 I HA 0.061 4.237 4.170 0.010 0.000 0.284 364 I C -1.759 174.348 176.117 -0.015 0.000 1.140 364 I CA -1.618 59.667 61.300 -0.026 0.000 1.420 364 I CB 0.215 38.204 38.000 -0.019 0.000 1.387 364 I HN -0.179 nan 8.210 nan 0.000 0.553 365 P HA 0.039 nan 4.420 nan 0.000 0.257 365 P C -0.094 177.202 177.300 -0.006 0.000 1.189 365 P CA 0.064 63.157 63.100 -0.010 0.000 0.780 365 P CB 0.351 32.044 31.700 -0.012 0.000 0.772 366 A N 0.000 122.818 122.820 -0.004 0.000 2.254 366 A HA 0.000 4.326 4.320 0.010 0.000 0.244 366 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 366 A CB 0.000 19.000 19.000 0.000 0.000 0.831 366 A HN 0.000 nan 8.150 nan 0.000 0.486