REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fyn_1_N DATA FIRST_RESID 1 DATA SEQUENCE AGGGHVEDVP FSFEGPFGTF DQHQLQRGLQ VYTEVCAACH GMKFVPIRSL DATA SEQUENCE SEPGGPELPE DQVRAYATQF TVTDEETGED REGKPTDHFP HSALENAPDL DATA SEQUENCE SLMAKARAGF HGPMGTGISQ LFNGIGGPEY IYSVLTGFPE EPPKcAEGHE DATA SEQUENCE PDGFYYNRAF QNGSVPDTcK DANGVKTTAG SWIAMPPPLM DDLVEYADGH DATA SEQUENCE DASVHAMAED VSAFLMWAAE PKLMARKQAG FTAVMFLTVL SVLLYLTNKR DATA SEQUENCE LWAGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.537 177.584 -0.078 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 2 G N 1.004 109.741 108.800 -0.105 0.000 3.175 2 G HA2 0.583 4.544 3.960 0.001 0.000 0.235 2 G HA3 0.583 4.544 3.960 0.001 0.000 0.235 2 G C -0.076 174.722 174.900 -0.170 0.000 3.842 2 G CA 0.446 45.471 45.100 -0.124 0.000 0.513 2 G HN 1.926 nan 8.290 nan 0.000 0.341 3 G N -0.741 107.953 108.800 -0.176 0.000 2.542 3 G HA2 1.009 4.970 3.960 0.001 0.000 0.311 3 G HA3 1.009 4.970 3.960 0.001 0.000 0.311 3 G C 0.171 175.024 174.900 -0.079 0.000 1.298 3 G CA 0.020 44.970 45.100 -0.251 0.000 0.973 3 G HN 1.226 nan 8.290 nan 0.000 0.487 4 G N -0.644 108.176 108.800 0.033 0.000 2.846 4 G HA2 0.483 4.443 3.960 0.001 0.000 0.299 4 G HA3 0.483 4.443 3.960 0.001 0.000 0.299 4 G C -1.565 173.434 174.900 0.165 0.000 1.242 4 G CA -0.721 44.438 45.100 0.099 0.000 0.800 4 G HN 0.768 nan 8.290 nan 0.000 0.538 5 H N -1.250 117.835 119.070 0.025 0.000 2.548 5 H HA 0.679 5.235 4.556 0.001 0.000 0.331 5 H C -0.675 174.639 175.328 -0.022 0.000 1.093 5 H CA 0.035 56.077 56.048 -0.010 0.000 1.367 5 H CB 1.456 31.213 29.762 -0.008 0.000 1.455 5 H HN 0.229 nan 8.280 nan 0.000 0.519 6 V N 5.028 124.675 119.914 -0.446 0.000 2.623 6 V HA 0.127 4.247 4.120 0.001 0.000 0.304 6 V C -0.682 175.169 176.094 -0.405 0.000 1.054 6 V CA -1.057 61.047 62.300 -0.326 0.000 0.882 6 V CB 1.925 33.570 31.823 -0.296 0.000 1.002 6 V HN 0.794 nan 8.190 nan 0.000 0.424 7 E N 2.518 122.639 120.200 -0.131 0.000 2.328 7 E HA 0.005 4.356 4.350 0.001 0.000 0.265 7 E C -0.150 176.501 176.600 0.084 0.000 1.057 7 E CA 0.036 56.443 56.400 0.012 0.000 0.916 7 E CB 0.588 30.417 29.700 0.215 0.000 0.993 7 E HN 0.680 nan 8.360 nan 0.000 0.446 8 D N 3.136 123.592 120.400 0.094 0.000 2.662 8 D HA 0.021 4.661 4.640 0.001 0.000 0.228 8 D C -0.443 175.894 176.300 0.062 0.000 1.093 8 D CA -0.130 54.018 54.000 0.247 0.000 1.075 8 D CB -0.145 40.834 40.800 0.299 0.000 1.122 8 D HN 0.022 nan 8.370 nan 0.000 0.475 9 V N 3.431 123.297 119.914 -0.079 0.000 2.763 9 V HA 0.148 4.268 4.120 0.001 0.000 0.306 9 V C -1.582 174.274 176.094 -0.396 0.000 1.059 9 V CA -0.900 61.150 62.300 -0.416 0.000 1.138 9 V CB 0.972 32.193 31.823 -1.004 0.000 0.940 9 V HN 0.457 nan 8.190 nan 0.000 0.489 10 P HA 0.316 nan 4.420 nan 0.000 0.245 10 P C -0.770 176.311 177.300 -0.366 0.000 1.740 10 P CA -0.376 62.561 63.100 -0.272 0.000 1.125 10 P CB 0.064 31.663 31.700 -0.168 0.000 1.747 11 F N 1.428 121.172 119.950 -0.343 0.000 2.410 11 F HA 0.036 4.563 4.527 0.001 0.000 0.334 11 F C 2.361 177.849 175.800 -0.521 0.000 1.134 11 F CA 0.358 58.006 58.000 -0.587 0.000 1.227 11 F CB 0.632 38.906 39.000 -1.210 0.000 1.194 11 F HN 0.231 nan 8.300 nan 0.000 0.571 12 S N 1.958 117.549 115.700 -0.181 0.000 2.382 12 S HA -0.255 4.216 4.470 0.001 0.000 0.228 12 S C 1.684 176.253 174.600 -0.052 0.000 1.027 12 S CA 1.385 59.548 58.200 -0.062 0.000 0.991 12 S CB -1.045 62.196 63.200 0.068 0.000 0.823 12 S HN 0.635 nan 8.310 nan 0.000 0.469 13 F N 1.188 121.128 119.950 -0.017 0.000 2.615 13 F HA 0.449 4.977 4.527 0.001 0.000 0.297 13 F C 0.747 176.481 175.800 -0.110 0.000 1.124 13 F CA -0.945 56.939 58.000 -0.194 0.000 1.451 13 F CB -0.944 37.715 39.000 -0.569 0.000 1.103 13 F HN 0.071 nan 8.300 nan 0.000 0.569 14 E N 1.301 121.463 120.200 -0.064 0.000 2.376 14 E HA 0.414 4.765 4.350 0.001 0.000 0.266 14 E C 0.363 176.986 176.600 0.037 0.000 1.009 14 E CA 0.722 57.140 56.400 0.030 0.000 0.902 14 E CB 0.269 29.941 29.700 -0.047 0.000 0.972 14 E HN 0.584 nan 8.360 nan 0.000 0.439 15 G N 4.139 112.965 108.800 0.045 0.000 2.525 15 G HA2 -0.130 3.831 3.960 0.001 0.000 0.685 15 G HA3 -0.130 3.831 3.960 0.001 0.000 0.685 15 G C -2.256 172.681 174.900 0.061 0.000 1.285 15 G CA -0.579 44.562 45.100 0.069 0.000 0.849 15 G HN 0.419 nan 8.290 nan 0.000 0.653 16 P HA 0.064 nan 4.420 nan 0.000 0.223 16 P C 0.973 178.185 177.300 -0.146 0.000 1.151 16 P CA 1.132 64.133 63.100 -0.164 0.000 0.787 16 P CB 0.005 31.498 31.700 -0.345 0.000 0.788 17 F N 0.031 120.083 119.950 0.170 0.000 2.647 17 F HA 0.386 4.913 4.527 0.001 0.000 0.300 17 F C 1.727 177.584 175.800 0.095 0.000 1.106 17 F CA -0.694 57.420 58.000 0.190 0.000 1.313 17 F CB -0.461 38.623 39.000 0.140 0.000 1.007 17 F HN -0.171 nan 8.300 nan 0.000 0.536 18 G N 0.758 109.677 108.800 0.199 0.000 2.491 18 G HA2 0.441 4.401 3.960 0.001 0.000 0.242 18 G HA3 0.441 4.401 3.960 0.001 0.000 0.242 18 G C -0.242 174.709 174.900 0.085 0.000 1.266 18 G CA 0.020 45.194 45.100 0.124 0.000 0.844 18 G HN 0.168 nan 8.290 nan 0.000 0.571 19 T N -1.177 113.424 114.554 0.079 0.000 2.956 19 T HA 0.522 4.872 4.350 0.001 0.000 0.312 19 T C -0.445 174.332 174.700 0.127 0.000 1.151 19 T CA -0.871 61.275 62.100 0.077 0.000 1.024 19 T CB 1.127 70.069 68.868 0.123 0.000 1.140 19 T HN 0.235 nan 8.240 nan 0.000 0.473 20 F N 1.507 121.589 119.950 0.219 0.000 2.539 20 F HA 0.354 4.882 4.527 0.001 0.000 0.340 20 F C 1.119 177.013 175.800 0.157 0.000 1.185 20 F CA -0.005 58.134 58.000 0.232 0.000 1.333 20 F CB 0.394 39.484 39.000 0.151 0.000 1.152 20 F HN 0.729 nan 8.300 nan 0.000 0.602 21 D N 1.220 121.852 120.400 0.387 0.000 2.373 21 D HA 0.125 4.766 4.640 0.001 0.000 0.227 21 D C 0.845 177.235 176.300 0.150 0.000 1.091 21 D CA -0.205 53.934 54.000 0.231 0.000 0.840 21 D CB 0.998 41.919 40.800 0.201 0.000 1.060 21 D HN 0.553 nan 8.370 nan 0.000 0.502 22 Q N 2.470 122.320 119.800 0.083 0.000 2.217 22 Q HA -0.300 4.041 4.340 0.001 0.000 0.209 22 Q C 0.617 176.496 176.000 -0.202 0.000 0.988 22 Q CA 1.817 57.568 55.803 -0.087 0.000 0.878 22 Q CB 0.076 28.739 28.738 -0.125 0.000 0.909 22 Q HN 0.705 nan 8.270 nan 0.000 0.424 23 H N -0.701 118.335 119.070 -0.057 0.000 2.403 23 H HA 0.022 4.579 4.556 0.001 0.000 0.298 23 H C 2.069 177.304 175.328 -0.155 0.000 1.059 23 H CA 1.230 57.210 56.048 -0.114 0.000 1.363 23 H CB 0.137 29.828 29.762 -0.118 0.000 1.410 23 H HN 0.280 nan 8.280 nan 0.000 0.528 24 Q N 0.514 120.329 119.800 0.025 0.000 2.014 24 Q HA -0.183 4.157 4.340 0.001 0.000 0.207 24 Q C 2.323 178.316 176.000 -0.011 0.000 0.993 24 Q CA 1.649 57.456 55.803 0.007 0.000 0.850 24 Q CB -0.344 28.485 28.738 0.152 0.000 0.916 24 Q HN 0.455 nan 8.270 nan 0.000 0.417 25 L N 0.418 121.647 121.223 0.009 0.000 2.051 25 L HA -0.306 4.035 4.340 0.001 0.000 0.214 25 L C 2.618 179.393 176.870 -0.157 0.000 1.076 25 L CA 1.550 56.367 54.840 -0.038 0.000 0.758 25 L CB -0.524 41.390 42.059 -0.242 0.000 0.890 25 L HN 0.366 nan 8.230 nan 0.000 0.433 26 Q N -0.388 119.293 119.800 -0.199 0.000 2.020 26 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 26 Q C 2.456 178.333 176.000 -0.206 0.000 0.982 26 Q CA 1.641 57.316 55.803 -0.213 0.000 0.838 26 Q CB 0.025 28.631 28.738 -0.219 0.000 0.899 26 Q HN 0.389 nan 8.270 nan 0.000 0.423 27 R N -0.728 119.620 120.500 -0.254 0.000 2.080 27 R HA -0.129 4.212 4.340 0.001 0.000 0.236 27 R C 2.379 178.606 176.300 -0.123 0.000 1.137 27 R CA 1.277 57.160 56.100 -0.362 0.000 0.943 27 R CB -0.845 28.993 30.300 -0.769 0.000 0.846 27 R HN 0.369 nan 8.270 nan 0.000 0.431 28 G N 1.910 110.657 108.800 -0.089 0.000 2.469 28 G HA2 -0.294 3.667 3.960 0.001 0.000 0.219 28 G HA3 -0.294 3.667 3.960 0.001 0.000 0.219 28 G C 1.387 176.064 174.900 -0.372 0.000 1.150 28 G CA 0.790 45.878 45.100 -0.020 0.000 0.763 28 G HN 0.227 nan 8.290 nan 0.000 0.561 29 L N 0.244 121.020 121.223 -0.745 0.000 2.079 29 L HA -0.066 4.275 4.340 0.001 0.000 0.210 29 L C 2.642 179.383 176.870 -0.215 0.000 1.081 29 L CA 2.444 56.723 54.840 -0.934 0.000 0.752 29 L CB -0.606 41.116 42.059 -0.561 0.000 0.896 29 L HN 0.383 nan 8.230 nan 0.000 0.433 30 Q N -1.112 118.644 119.800 -0.072 0.000 2.083 30 Q HA -0.136 4.205 4.340 0.001 0.000 0.198 30 Q C 2.076 178.113 176.000 0.062 0.000 0.969 30 Q CA 1.961 57.797 55.803 0.054 0.000 0.838 30 Q CB 0.053 28.876 28.738 0.141 0.000 0.900 30 Q HN 0.532 nan 8.270 nan 0.000 0.436 31 V N 0.288 120.262 119.914 0.100 0.000 2.295 31 V HA -0.272 3.849 4.120 0.001 0.000 0.246 31 V C 2.057 178.194 176.094 0.073 0.000 1.049 31 V CA 1.994 64.358 62.300 0.107 0.000 1.024 31 V CB -1.000 30.929 31.823 0.176 0.000 0.648 31 V HN 0.462 nan 8.190 nan 0.000 0.447 32 Y N 2.086 122.408 120.300 0.036 0.000 2.207 32 Y HA -0.267 4.284 4.550 0.001 0.000 0.287 32 Y C 2.513 178.497 175.900 0.139 0.000 1.156 32 Y CA 2.189 60.359 58.100 0.118 0.000 1.182 32 Y CB -0.722 37.849 38.460 0.184 0.000 0.979 32 Y HN 0.300 nan 8.280 nan 0.000 0.521 33 T N -0.332 114.132 114.554 -0.151 0.000 2.851 33 T HA -0.101 4.249 4.350 0.001 0.000 0.262 33 T C 1.484 176.090 174.700 -0.158 0.000 1.043 33 T CA 1.616 63.635 62.100 -0.134 0.000 1.140 33 T CB -0.138 68.739 68.868 0.014 0.000 0.872 33 T HN 0.421 nan 8.240 nan 0.000 0.446 34 E N 0.115 120.251 120.200 -0.106 0.000 2.442 34 E HA 0.100 4.450 4.350 0.001 0.000 0.195 34 E C 1.425 177.969 176.600 -0.093 0.000 1.030 34 E CA 0.180 56.525 56.400 -0.093 0.000 0.869 34 E CB 0.396 30.059 29.700 -0.061 0.000 0.857 34 E HN 0.308 nan 8.360 nan 0.000 0.505 35 V N -1.186 118.668 119.914 -0.099 0.000 3.658 35 V HA -0.098 4.023 4.120 0.001 0.000 0.197 35 V C 2.059 178.095 176.094 -0.097 0.000 1.295 35 V CA 0.159 62.409 62.300 -0.083 0.000 1.298 35 V CB -0.332 31.466 31.823 -0.042 0.000 1.347 35 V HN 0.299 nan 8.190 nan 0.000 0.548 36 C N 1.857 121.116 119.300 -0.069 0.000 2.413 36 C HA -0.067 4.393 4.460 0.001 0.000 0.278 36 C C 3.139 178.063 174.990 -0.110 0.000 1.224 36 C CA 1.208 60.231 59.018 0.009 0.000 1.732 36 C CB -1.393 26.494 27.740 0.245 0.000 2.050 36 C HN 0.665 nan 8.230 nan 0.000 0.463 37 A N 0.983 123.528 122.820 -0.458 0.000 2.067 37 A HA -0.178 4.142 4.320 0.001 0.000 0.224 37 A C 2.321 179.853 177.584 -0.088 0.000 1.172 37 A CA 2.514 54.327 52.037 -0.373 0.000 0.662 37 A CB -0.959 17.776 19.000 -0.443 0.000 0.814 37 A HN 0.739 nan 8.150 nan 0.000 0.468 38 A N -1.717 121.035 122.820 -0.113 0.000 1.948 38 A HA -0.206 4.115 4.320 0.001 0.000 0.220 38 A C 2.172 179.707 177.584 -0.081 0.000 1.177 38 A CA 2.112 54.099 52.037 -0.083 0.000 0.636 38 A CB -0.857 18.083 19.000 -0.101 0.000 0.815 38 A HN 0.762 nan 8.150 nan 0.000 0.449 39 C N -3.183 116.031 119.300 -0.143 0.000 2.878 39 C HA 0.336 4.796 4.460 0.001 0.000 0.490 39 C C 0.780 175.670 174.990 -0.167 0.000 1.339 39 C CA -0.775 58.118 59.018 -0.209 0.000 2.353 39 C CB -0.683 26.823 27.740 -0.389 0.000 3.174 39 C HN 0.564 nan 8.230 nan 0.000 0.569 40 H N 0.744 119.869 119.070 0.093 0.000 2.505 40 H HA 0.535 5.091 4.556 0.001 0.000 0.351 40 H C 0.408 175.874 175.328 0.230 0.000 1.151 40 H CA 0.727 56.866 56.048 0.151 0.000 1.339 40 H CB 0.748 30.627 29.762 0.195 0.000 1.483 40 H HN 0.411 nan 8.280 nan 0.000 0.558 41 G N 0.101 109.099 108.800 0.330 0.000 2.887 41 G HA2 0.485 4.445 3.960 0.001 0.000 0.277 41 G HA3 0.485 4.445 3.960 0.001 0.000 0.277 41 G C 0.125 175.110 174.900 0.141 0.000 1.346 41 G CA -0.659 44.601 45.100 0.266 0.000 1.058 41 G HN 0.572 nan 8.290 nan 0.000 0.535 42 M N 0.280 119.908 119.600 0.048 0.000 4.050 42 M HA 0.093 4.573 4.480 0.001 0.000 0.524 42 M C 1.498 177.751 176.300 -0.078 0.000 1.863 42 M CA -0.094 55.124 55.300 -0.138 0.000 0.644 42 M CB 1.020 33.318 32.600 -0.502 0.000 1.477 42 M HN 0.855 nan 8.290 nan 0.000 0.570 43 K N 0.021 120.360 120.400 -0.101 0.000 2.397 43 K HA -0.171 4.149 4.320 0.001 0.000 0.202 43 K C 0.456 176.715 176.600 -0.568 0.000 1.043 43 K CA 2.031 58.170 56.287 -0.246 0.000 0.934 43 K CB -0.419 31.925 32.500 -0.259 0.000 0.743 43 K HN 0.261 nan 8.250 nan 0.000 0.485 44 F N 0.922 120.753 119.950 -0.199 0.000 2.695 44 F HA 0.212 4.739 4.527 0.001 0.000 0.303 44 F C 0.221 175.896 175.800 -0.208 0.000 1.091 44 F CA -0.525 57.288 58.000 -0.311 0.000 1.300 44 F CB 0.807 39.677 39.000 -0.216 0.000 1.071 44 F HN -0.240 nan 8.300 nan 0.000 0.578 45 V N 4.147 124.117 119.914 0.093 0.000 2.333 45 V HA 0.283 4.404 4.120 0.001 0.000 0.274 45 V C -2.163 174.249 176.094 0.529 0.000 1.028 45 V CA -1.988 60.446 62.300 0.224 0.000 0.851 45 V CB 1.039 32.913 31.823 0.084 0.000 1.000 45 V HN -0.121 nan 8.190 nan 0.000 0.456 46 P HA 0.293 nan 4.420 nan 0.000 0.282 46 P C 1.099 178.431 177.300 0.053 0.000 1.262 46 P CA -0.138 63.052 63.100 0.150 0.000 0.773 46 P CB 1.343 33.047 31.700 0.006 0.000 0.879 47 I N 3.752 124.214 120.570 -0.180 0.000 2.248 47 I HA -0.343 3.828 4.170 0.001 0.000 0.248 47 I C 2.398 178.443 176.117 -0.120 0.000 1.107 47 I CA 1.857 62.953 61.300 -0.341 0.000 1.373 47 I CB -0.698 37.017 38.000 -0.476 0.000 1.055 47 I HN 0.399 nan 8.210 nan 0.000 0.418 48 R N 1.644 122.098 120.500 -0.078 0.000 2.303 48 R HA -0.094 4.247 4.340 0.001 0.000 0.225 48 R C 1.837 178.162 176.300 0.041 0.000 1.114 48 R CA 1.415 57.498 56.100 -0.028 0.000 1.007 48 R CB -1.219 29.059 30.300 -0.036 0.000 0.861 48 R HN 0.438 nan 8.270 nan 0.000 0.471 49 S N 0.549 116.316 115.700 0.112 0.000 2.515 49 S HA 0.043 4.513 4.470 0.001 0.000 0.231 49 S C 1.758 176.550 174.600 0.321 0.000 0.987 49 S CA 0.415 58.745 58.200 0.217 0.000 0.936 49 S CB -0.309 63.020 63.200 0.215 0.000 0.766 49 S HN 0.309 nan 8.310 nan 0.000 0.528 50 L N 1.448 122.792 121.223 0.201 0.000 2.191 50 L HA -0.075 4.266 4.340 0.001 0.000 0.212 50 L C 2.526 179.384 176.870 -0.021 0.000 1.103 50 L CA 1.179 56.053 54.840 0.055 0.000 0.769 50 L CB -0.577 41.454 42.059 -0.047 0.000 0.908 50 L HN 0.356 nan 8.230 nan 0.000 0.438 51 S N -1.477 114.231 115.700 0.013 0.000 2.406 51 S HA -0.041 4.430 4.470 0.001 0.000 0.224 51 S C 0.622 175.234 174.600 0.019 0.000 1.030 51 S CA 0.112 58.311 58.200 -0.002 0.000 0.958 51 S CB -0.153 63.048 63.200 0.002 0.000 0.811 51 S HN 0.377 nan 8.310 nan 0.000 0.489 52 E N 2.868 123.108 120.200 0.068 0.000 2.534 52 E HA -0.018 4.333 4.350 0.001 0.000 0.264 52 E C -2.356 174.294 176.600 0.083 0.000 0.981 52 E CA -0.854 55.600 56.400 0.090 0.000 0.948 52 E CB 0.153 29.939 29.700 0.142 0.000 0.934 52 E HN 0.235 nan 8.360 nan 0.000 0.459 53 P HA 0.015 nan 4.420 nan 0.000 0.275 53 P C 0.260 177.626 177.300 0.110 0.000 1.228 53 P CA 0.186 63.323 63.100 0.062 0.000 0.786 53 P CB 0.915 32.647 31.700 0.054 0.000 0.927 54 G N 0.562 109.422 108.800 0.100 0.000 2.142 54 G HA2 0.010 3.971 3.960 0.001 0.000 0.225 54 G HA3 0.010 3.971 3.960 0.001 0.000 0.225 54 G C 0.262 175.263 174.900 0.168 0.000 1.015 54 G CA -0.098 45.109 45.100 0.179 0.000 0.716 54 G HN 0.940 nan 8.290 nan 0.000 0.508 55 G N -1.197 107.547 108.800 -0.095 0.000 3.008 55 G HA2 0.682 4.642 3.960 0.001 0.000 0.148 55 G HA3 0.682 4.642 3.960 0.001 0.000 0.148 55 G C -1.832 172.685 174.900 -0.639 0.000 1.184 55 G CA 0.471 45.152 45.100 -0.699 0.000 1.087 55 G HN 0.033 nan 8.290 nan 0.000 0.602 56 P HA 0.103 nan 4.420 nan 0.000 0.217 56 P C 0.082 177.192 177.300 -0.317 0.000 1.150 56 P CA 1.138 63.930 63.100 -0.514 0.000 0.832 56 P CB 0.122 31.508 31.700 -0.523 0.000 0.787 57 E N -1.331 118.715 120.200 -0.257 0.000 2.252 57 E HA -0.180 4.171 4.350 0.001 0.000 0.218 57 E C -0.598 175.931 176.600 -0.118 0.000 1.253 57 E CA -0.183 56.133 56.400 -0.140 0.000 0.705 57 E CB -1.599 28.035 29.700 -0.109 0.000 1.172 57 E HN 0.308 nan 8.360 nan 0.000 0.369 58 L N 0.950 122.107 121.223 -0.111 0.000 2.395 58 L HA 0.407 4.748 4.340 0.001 0.000 0.269 58 L C -1.523 175.320 176.870 -0.045 0.000 1.133 58 L CA -1.965 52.829 54.840 -0.077 0.000 0.812 58 L CB 0.123 42.143 42.059 -0.065 0.000 1.125 58 L HN -0.026 nan 8.230 nan 0.000 0.452 59 P HA 0.088 nan 4.420 nan 0.000 0.276 59 P C -0.206 177.090 177.300 -0.007 0.000 1.230 59 P CA -0.279 62.812 63.100 -0.015 0.000 0.776 59 P CB 1.109 32.802 31.700 -0.011 0.000 0.888 60 E N 2.172 122.369 120.200 -0.005 0.000 2.169 60 E HA -0.285 4.066 4.350 0.001 0.000 0.202 60 E C 1.276 177.880 176.600 0.007 0.000 1.016 60 E CA 2.587 58.987 56.400 -0.001 0.000 0.817 60 E CB -0.725 28.974 29.700 -0.001 0.000 0.736 60 E HN 0.665 nan 8.360 nan 0.000 0.462 61 D N 0.033 120.438 120.400 0.007 0.000 2.144 61 D HA -0.215 4.426 4.640 0.001 0.000 0.199 61 D C 1.738 178.052 176.300 0.023 0.000 0.984 61 D CA 1.105 55.112 54.000 0.012 0.000 0.834 61 D CB -0.240 40.565 40.800 0.008 0.000 0.955 61 D HN 0.225 nan 8.370 nan 0.000 0.465 62 Q N 0.454 120.270 119.800 0.026 0.000 1.994 62 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 62 Q C 2.607 178.657 176.000 0.085 0.000 0.976 62 Q CA 1.109 56.941 55.803 0.049 0.000 0.828 62 Q CB -0.214 28.548 28.738 0.040 0.000 0.894 62 Q HN 0.212 nan 8.270 nan 0.000 0.432 63 V N 1.374 121.317 119.914 0.049 0.000 2.317 63 V HA -0.326 3.795 4.120 0.001 0.000 0.251 63 V C 2.371 178.503 176.094 0.063 0.000 1.065 63 V CA 2.137 64.454 62.300 0.028 0.000 1.049 63 V CB -0.628 31.180 31.823 -0.024 0.000 0.651 63 V HN 0.334 nan 8.190 nan 0.000 0.450 64 R N -0.352 120.176 120.500 0.046 0.000 2.092 64 R HA -0.122 4.218 4.340 0.001 0.000 0.231 64 R C 2.281 178.619 176.300 0.063 0.000 1.119 64 R CA 1.475 57.601 56.100 0.043 0.000 0.970 64 R CB -0.317 29.996 30.300 0.022 0.000 0.864 64 R HN 0.527 nan 8.270 nan 0.000 0.440 65 A N -0.024 122.836 122.820 0.067 0.000 1.872 65 A HA -0.189 4.132 4.320 0.001 0.000 0.214 65 A C 1.909 179.537 177.584 0.073 0.000 1.187 65 A CA 1.032 53.099 52.037 0.049 0.000 0.614 65 A CB -0.825 18.195 19.000 0.032 0.000 0.826 65 A HN 0.520 nan 8.150 nan 0.000 0.442 66 Y N 0.968 121.254 120.300 -0.025 0.000 2.030 66 Y HA -0.200 4.350 4.550 0.001 0.000 0.274 66 Y C 2.606 178.482 175.900 -0.041 0.000 1.153 66 Y CA 1.437 59.516 58.100 -0.035 0.000 1.115 66 Y CB -0.940 37.533 38.460 0.022 0.000 0.969 66 Y HN 0.293 nan 8.280 nan 0.000 0.488 67 A N -0.929 122.158 122.820 0.445 0.000 2.204 67 A HA -0.227 4.093 4.320 0.001 0.000 0.220 67 A C 2.083 179.811 177.584 0.241 0.000 1.165 67 A CA 2.134 54.413 52.037 0.405 0.000 0.671 67 A CB -1.248 17.862 19.000 0.185 0.000 0.792 67 A HN 0.606 nan 8.150 nan 0.000 0.473 68 T N 0.382 114.981 114.554 0.076 0.000 2.985 68 T HA -0.101 4.249 4.350 0.001 0.000 0.266 68 T C 1.821 176.469 174.700 -0.087 0.000 1.076 68 T CA 1.245 63.346 62.100 0.001 0.000 1.135 68 T CB -0.152 68.703 68.868 -0.021 0.000 0.890 68 T HN 0.875 nan 8.240 nan 0.000 0.480 69 Q N 0.448 120.082 119.800 -0.277 0.000 2.415 69 Q HA 0.082 4.423 4.340 0.001 0.000 0.206 69 Q C -0.668 175.094 176.000 -0.397 0.000 0.946 69 Q CA 0.228 55.806 55.803 -0.374 0.000 0.951 69 Q CB -0.366 28.069 28.738 -0.506 0.000 1.026 69 Q HN 0.376 nan 8.270 nan 0.000 0.510 70 F N 1.193 121.144 119.950 0.001 0.000 2.436 70 F HA 0.338 4.865 4.527 0.001 0.000 0.340 70 F C 0.197 176.000 175.800 0.005 0.000 1.113 70 F CA -0.798 57.214 58.000 0.020 0.000 1.022 70 F CB 2.009 41.036 39.000 0.045 0.000 1.128 70 F HN -0.273 nan 8.300 nan 0.000 0.466 71 T N 3.908 118.576 114.554 0.189 0.000 2.910 71 T HA 0.463 4.813 4.350 0.001 0.000 0.323 71 T C -0.013 174.735 174.700 0.080 0.000 1.091 71 T CA -0.422 61.737 62.100 0.099 0.000 0.960 71 T CB 0.154 69.056 68.868 0.058 0.000 1.024 71 T HN 0.214 nan 8.240 nan 0.000 0.509 72 V N 3.181 123.132 119.914 0.062 0.000 2.863 72 V HA 0.452 4.573 4.120 0.001 0.000 0.307 72 V C 0.678 176.777 176.094 0.008 0.000 1.061 72 V CA -0.806 61.506 62.300 0.020 0.000 1.024 72 V CB 1.724 33.551 31.823 0.006 0.000 1.049 72 V HN 0.739 nan 8.190 nan 0.000 0.471 73 T N 2.140 116.689 114.554 -0.008 0.000 2.801 73 T HA 0.211 4.562 4.350 0.001 0.000 0.306 73 T C -0.361 174.333 174.700 -0.009 0.000 1.020 73 T CA -0.249 61.847 62.100 -0.006 0.000 0.948 73 T CB 0.452 69.316 68.868 -0.007 0.000 0.962 73 T HN 0.809 nan 8.240 nan 0.000 0.465 74 D N 2.263 122.660 120.400 -0.005 0.000 2.493 74 D HA 0.016 4.656 4.640 0.001 0.000 0.240 74 D C 1.134 177.432 176.300 -0.003 0.000 1.142 74 D CA 0.206 54.203 54.000 -0.006 0.000 0.872 74 D CB 0.916 41.714 40.800 -0.003 0.000 1.173 74 D HN 0.489 nan 8.370 nan 0.000 0.467 75 E N 2.027 122.225 120.200 -0.003 0.000 2.106 75 E HA -0.157 4.194 4.350 0.001 0.000 0.192 75 E C 1.443 178.045 176.600 0.003 0.000 0.984 75 E CA 1.170 57.571 56.400 0.001 0.000 0.806 75 E CB 0.157 29.860 29.700 0.004 0.000 0.750 75 E HN 0.617 nan 8.360 nan 0.000 0.458 76 E N -0.120 120.080 120.200 0.001 0.000 2.021 76 E HA -0.127 4.223 4.350 0.001 0.000 0.189 76 E C 2.349 178.951 176.600 0.002 0.000 0.980 76 E CA 1.657 58.058 56.400 0.002 0.000 0.803 76 E CB -0.198 29.502 29.700 0.001 0.000 0.766 76 E HN 0.331 nan 8.360 nan 0.000 0.449 77 T N -2.277 112.278 114.554 0.001 0.000 2.701 77 T HA 0.030 4.380 4.350 0.001 0.000 0.263 77 T C 1.840 176.542 174.700 0.003 0.000 1.040 77 T CA 1.303 63.404 62.100 0.002 0.000 1.147 77 T CB -0.292 68.576 68.868 0.001 0.000 0.865 77 T HN 0.403 nan 8.240 nan 0.000 0.426 78 G N 0.723 109.525 108.800 0.002 0.000 2.232 78 G HA2 -0.161 3.799 3.960 0.001 0.000 0.226 78 G HA3 -0.161 3.799 3.960 0.001 0.000 0.226 78 G C -0.157 174.745 174.900 0.004 0.000 0.996 78 G CA 0.055 45.157 45.100 0.003 0.000 0.626 78 G HN 0.713 nan 8.290 nan 0.000 0.509 79 E N 1.326 121.528 120.200 0.003 0.000 2.248 79 E HA 0.560 4.911 4.350 0.001 0.000 0.272 79 E C -0.268 176.335 176.600 0.004 0.000 1.008 79 E CA -0.598 55.804 56.400 0.004 0.000 0.856 79 E CB 0.853 30.555 29.700 0.003 0.000 1.120 79 E HN 0.315 nan 8.360 nan 0.000 0.397 80 D N 0.786 121.189 120.400 0.006 0.000 2.371 80 D HA 0.358 4.998 4.640 0.001 0.000 0.242 80 D C -0.027 176.279 176.300 0.009 0.000 1.218 80 D CA 0.089 54.094 54.000 0.009 0.000 0.945 80 D CB 0.551 41.358 40.800 0.012 0.000 1.137 80 D HN 0.410 nan 8.370 nan 0.000 0.464 81 R N -1.068 119.440 120.500 0.014 0.000 2.741 81 R HA 0.394 4.735 4.340 0.001 0.000 0.276 81 R C -0.958 175.356 176.300 0.024 0.000 1.028 81 R CA -0.943 55.165 56.100 0.014 0.000 0.865 81 R CB 0.897 31.203 30.300 0.010 0.000 1.268 81 R HN 0.237 nan 8.270 nan 0.000 0.475 82 E N 0.240 120.453 120.200 0.022 0.000 2.428 82 E HA 0.214 4.564 4.350 0.001 0.000 0.257 82 E C 0.151 176.783 176.600 0.053 0.000 1.197 82 E CA 0.220 56.640 56.400 0.033 0.000 0.974 82 E CB 0.417 30.128 29.700 0.019 0.000 0.976 82 E HN 0.608 nan 8.360 nan 0.000 0.463 83 G N 1.065 109.920 108.800 0.093 0.000 2.338 83 G HA2 0.241 4.202 3.960 0.001 0.000 0.298 83 G HA3 0.241 4.202 3.960 0.001 0.000 0.298 83 G C -0.568 174.377 174.900 0.075 0.000 1.140 83 G CA -0.509 44.657 45.100 0.110 0.000 0.860 83 G HN 0.220 nan 8.290 nan 0.000 0.470 84 K N 2.940 123.356 120.400 0.026 0.000 2.090 84 K HA 0.261 4.582 4.320 0.001 0.000 0.250 84 K C -1.532 175.060 176.600 -0.015 0.000 1.004 84 K CA -1.687 54.603 56.287 0.005 0.000 0.919 84 K CB 1.957 34.448 32.500 -0.016 0.000 1.045 84 K HN 0.248 nan 8.250 nan 0.000 0.471 85 P HA -0.082 nan 4.420 nan 0.000 0.242 85 P C 0.525 177.768 177.300 -0.095 0.000 1.197 85 P CA 0.960 64.028 63.100 -0.054 0.000 0.765 85 P CB -0.065 31.615 31.700 -0.034 0.000 0.936 86 T N -4.951 109.547 114.554 -0.094 0.000 3.144 86 T HA 0.127 4.478 4.350 0.001 0.000 0.249 86 T C 0.395 174.973 174.700 -0.203 0.000 1.089 86 T CA -0.304 61.719 62.100 -0.129 0.000 0.989 86 T CB -0.306 68.508 68.868 -0.090 0.000 0.992 86 T HN -0.097 nan 8.240 nan 0.000 0.540 87 D N 1.317 121.600 120.400 -0.194 0.000 2.277 87 D HA 0.290 4.931 4.640 0.001 0.000 0.250 87 D C -0.199 175.930 176.300 -0.285 0.000 1.032 87 D CA -0.393 53.474 54.000 -0.222 0.000 0.947 87 D CB 0.952 41.673 40.800 -0.130 0.000 1.159 87 D HN 0.269 nan 8.370 nan 0.000 0.460 88 H N 0.720 119.713 119.070 -0.128 0.000 2.481 88 H HA 0.175 4.732 4.556 0.001 0.000 0.339 88 H C 0.311 175.535 175.328 -0.174 0.000 1.131 88 H CA -0.322 55.668 56.048 -0.095 0.000 1.301 88 H CB 0.373 30.109 29.762 -0.044 0.000 1.476 88 H HN 0.215 nan 8.280 nan 0.000 0.529 89 F N 3.404 123.300 119.950 -0.090 0.000 2.657 89 F HA -0.038 4.489 4.527 0.001 0.000 0.347 89 F C -1.214 174.452 175.800 -0.224 0.000 1.180 89 F CA -0.561 57.262 58.000 -0.295 0.000 1.383 89 F CB -0.204 38.746 39.000 -0.082 0.000 1.077 89 F HN 0.423 nan 8.300 nan 0.000 0.622 90 P HA -0.000 nan 4.420 nan 0.000 0.273 90 P C -0.420 176.947 177.300 0.111 0.000 1.250 90 P CA -0.086 62.999 63.100 -0.024 0.000 0.793 90 P CB 0.501 32.224 31.700 0.039 0.000 1.011 91 H N -1.071 118.010 119.070 0.017 0.000 2.598 91 H HA 0.161 4.717 4.556 0.001 0.000 0.371 91 H C 0.545 175.906 175.328 0.055 0.000 1.468 91 H CA -0.165 55.882 56.048 -0.003 0.000 1.454 91 H CB -0.193 29.558 29.762 -0.019 0.000 1.579 91 H HN 0.317 nan 8.280 nan 0.000 0.611 92 S N 0.130 115.939 115.700 0.182 0.000 2.533 92 S HA 0.181 4.651 4.470 0.001 0.000 0.282 92 S C 1.211 175.883 174.600 0.119 0.000 1.304 92 S CA -0.025 58.270 58.200 0.157 0.000 1.063 92 S CB 0.847 64.135 63.200 0.148 0.000 0.881 92 S HN 0.711 nan 8.310 nan 0.000 0.493 93 A N 3.534 126.409 122.820 0.092 0.000 1.873 93 A HA 0.008 4.329 4.320 0.001 0.000 0.215 93 A C 0.963 178.563 177.584 0.028 0.000 1.186 93 A CA 0.852 52.925 52.037 0.060 0.000 0.616 93 A CB -0.286 18.740 19.000 0.043 0.000 0.823 93 A HN 0.612 nan 8.150 nan 0.000 0.442 94 L N 1.659 122.878 121.223 -0.007 0.000 2.312 94 L HA 0.265 4.606 4.340 0.001 0.000 0.287 94 L C 1.247 178.119 176.870 0.003 0.000 1.091 94 L CA 0.292 55.117 54.840 -0.025 0.000 0.846 94 L CB 0.299 42.306 42.059 -0.086 0.000 1.219 94 L HN 0.601 nan 8.230 nan 0.000 0.439 95 E N 2.438 122.648 120.200 0.016 0.000 2.236 95 E HA -0.322 4.028 4.350 0.001 0.000 0.205 95 E C 0.662 177.281 176.600 0.031 0.000 1.028 95 E CA 2.155 58.570 56.400 0.026 0.000 0.827 95 E CB -0.468 29.247 29.700 0.025 0.000 0.735 95 E HN 0.805 nan 8.360 nan 0.000 0.470 96 N N 0.741 119.457 118.700 0.027 0.000 2.235 96 N HA 0.138 4.879 4.740 0.001 0.000 0.209 96 N C -0.425 175.125 175.510 0.067 0.000 1.122 96 N CA 0.338 53.413 53.050 0.042 0.000 0.845 96 N CB 0.577 39.083 38.487 0.031 0.000 1.004 96 N HN 0.251 nan 8.380 nan 0.000 0.499 97 A N 2.528 125.395 122.820 0.078 0.000 2.320 97 A HA 0.440 4.761 4.320 0.001 0.000 0.287 97 A C -2.187 175.570 177.584 0.288 0.000 1.181 97 A CA -1.325 50.829 52.037 0.193 0.000 0.831 97 A CB 0.421 19.389 19.000 -0.053 0.000 1.102 97 A HN 0.169 nan 8.150 nan 0.000 0.513 98 P HA 0.120 nan 4.420 nan 0.000 0.274 98 P C -0.586 176.742 177.300 0.047 0.000 1.231 98 P CA -0.187 62.970 63.100 0.094 0.000 0.790 98 P CB 0.694 32.413 31.700 0.031 0.000 0.951 99 D N 0.708 121.121 120.400 0.021 0.000 2.443 99 D HA 0.041 4.682 4.640 0.001 0.000 0.239 99 D C 0.930 177.189 176.300 -0.068 0.000 1.136 99 D CA 0.132 54.130 54.000 -0.003 0.000 0.879 99 D CB 0.245 41.029 40.800 -0.026 0.000 1.195 99 D HN 0.246 nan 8.370 nan 0.000 0.443 100 L N 2.307 123.471 121.223 -0.098 0.000 2.607 100 L HA 0.059 4.400 4.340 0.001 0.000 0.228 100 L C 2.015 178.772 176.870 -0.188 0.000 1.123 100 L CA -0.132 54.612 54.840 -0.160 0.000 0.890 100 L CB -0.055 41.905 42.059 -0.166 0.000 1.103 100 L HN 0.373 nan 8.230 nan 0.000 0.468 101 S N 0.998 116.610 115.700 -0.146 0.000 2.368 101 S HA -0.174 4.297 4.470 0.001 0.000 0.226 101 S C 1.646 176.156 174.600 -0.151 0.000 1.044 101 S CA 1.555 59.672 58.200 -0.138 0.000 1.062 101 S CB -0.128 63.123 63.200 0.085 0.000 0.931 101 S HN 0.404 nan 8.310 nan 0.000 0.440 102 L N 0.083 121.255 121.223 -0.084 0.000 2.728 102 L HA 0.284 4.625 4.340 0.001 0.000 0.238 102 L C 1.740 178.556 176.870 -0.090 0.000 1.143 102 L CA -0.171 54.602 54.840 -0.111 0.000 0.937 102 L CB -0.168 41.827 42.059 -0.107 0.000 1.225 102 L HN 0.238 nan 8.230 nan 0.000 0.507 103 M N 1.169 120.720 119.600 -0.080 0.000 2.108 103 M HA -0.194 4.287 4.480 0.001 0.000 0.257 103 M C 1.979 178.276 176.300 -0.005 0.000 1.071 103 M CA 2.042 57.319 55.300 -0.037 0.000 1.093 103 M CB -0.280 32.294 32.600 -0.043 0.000 1.345 103 M HN 0.231 nan 8.290 nan 0.000 0.403 104 A N -1.627 121.173 122.820 -0.034 0.000 2.265 104 A HA 0.026 4.347 4.320 0.001 0.000 0.213 104 A C 1.831 179.402 177.584 -0.022 0.000 1.255 104 A CA 0.702 52.740 52.037 0.001 0.000 0.862 104 A CB -0.532 18.449 19.000 -0.032 0.000 0.852 104 A HN 0.587 nan 8.150 nan 0.000 0.484 105 K N -1.877 118.497 120.400 -0.044 0.000 2.550 105 K HA 0.258 4.579 4.320 0.001 0.000 0.205 105 K C 1.525 178.096 176.600 -0.049 0.000 1.429 105 K CA 0.666 56.919 56.287 -0.056 0.000 0.997 105 K CB 0.456 32.901 32.500 -0.092 0.000 1.328 105 K HN 0.276 nan 8.250 nan 0.000 0.546 106 A N 1.657 124.449 122.820 -0.047 0.000 2.252 106 A HA 0.069 4.390 4.320 0.001 0.000 0.207 106 A C 0.232 177.782 177.584 -0.056 0.000 1.194 106 A CA 0.529 52.540 52.037 -0.044 0.000 0.809 106 A CB -0.006 18.975 19.000 -0.033 0.000 0.814 106 A HN -0.008 nan 8.150 nan 0.000 0.482 107 R N -1.196 119.265 120.500 -0.066 0.000 2.725 107 R HA 0.699 5.039 4.340 0.001 0.000 0.277 107 R C -1.023 175.209 176.300 -0.113 0.000 0.987 107 R CA -0.136 55.868 56.100 -0.159 0.000 0.901 107 R CB 1.640 31.776 30.300 -0.274 0.000 1.207 107 R HN 0.162 nan 8.270 nan 0.000 0.463 108 A N 0.032 122.759 122.820 -0.154 0.000 2.350 108 A HA 0.695 5.015 4.320 0.001 0.000 0.324 108 A C 0.617 178.062 177.584 -0.233 0.000 1.118 108 A CA -0.162 51.800 52.037 -0.125 0.000 0.783 108 A CB 1.581 20.525 19.000 -0.094 0.000 1.236 108 A HN 0.754 nan 8.150 nan 0.000 0.457 109 G N -0.083 108.614 108.800 -0.171 0.000 2.833 109 G HA2 0.427 4.387 3.960 0.001 0.000 0.214 109 G HA3 0.427 4.387 3.960 0.001 0.000 0.214 109 G C -0.421 174.056 174.900 -0.704 0.000 1.075 109 G CA 0.083 45.017 45.100 -0.276 0.000 0.799 109 G HN 0.413 nan 8.290 nan 0.000 0.541 110 F N 2.360 122.107 119.950 -0.337 0.000 2.496 110 F HA 0.459 4.987 4.527 0.001 0.000 0.341 110 F C -0.384 175.221 175.800 -0.325 0.000 1.134 110 F CA -1.208 56.651 58.000 -0.235 0.000 0.968 110 F CB 1.277 40.234 39.000 -0.072 0.000 1.205 110 F HN -0.003 nan 8.300 nan 0.000 0.436 111 H N 1.900 121.044 119.070 0.124 0.000 2.519 111 H HA 0.342 4.899 4.556 0.001 0.000 0.316 111 H C 0.650 176.035 175.328 0.096 0.000 1.065 111 H CA -0.860 55.239 56.048 0.085 0.000 1.264 111 H CB 1.525 31.307 29.762 0.034 0.000 1.413 111 H HN 0.815 nan 8.280 nan 0.000 0.465 112 G N 4.168 113.075 108.800 0.179 0.000 2.614 112 G HA2 -0.096 3.865 3.960 0.001 0.000 0.229 112 G HA3 -0.096 3.865 3.960 0.001 0.000 0.229 112 G C -1.096 173.869 174.900 0.109 0.000 1.232 112 G CA -0.714 44.464 45.100 0.129 0.000 0.857 112 G HN 0.391 nan 8.290 nan 0.000 0.560 113 P HA -0.215 nan 4.420 nan 0.000 0.202 113 P C 1.678 179.004 177.300 0.044 0.000 1.149 113 P CA 1.321 64.455 63.100 0.056 0.000 0.931 113 P CB 0.076 31.793 31.700 0.030 0.000 0.762 114 M N -0.879 118.739 119.600 0.031 0.000 2.740 114 M HA 0.161 4.641 4.480 0.001 0.000 0.230 114 M C 0.530 176.846 176.300 0.026 0.000 1.100 114 M CA 1.097 56.411 55.300 0.023 0.000 1.047 114 M CB -1.075 31.534 32.600 0.016 0.000 1.652 114 M HN 0.308 nan 8.290 nan 0.000 0.528 115 G N 0.010 108.833 108.800 0.038 0.000 2.132 115 G HA2 -0.276 3.685 3.960 0.001 0.000 0.234 115 G HA3 -0.276 3.685 3.960 0.001 0.000 0.234 115 G C 0.469 175.393 174.900 0.040 0.000 0.989 115 G CA 0.614 45.736 45.100 0.038 0.000 0.676 115 G HN 0.613 nan 8.290 nan 0.000 0.522 116 T N -2.006 112.574 114.554 0.043 0.000 3.107 116 T HA 0.421 4.771 4.350 0.001 0.000 0.249 116 T C 2.286 177.020 174.700 0.057 0.000 1.096 116 T CA 1.274 63.400 62.100 0.042 0.000 1.012 116 T CB 0.309 69.198 68.868 0.034 0.000 0.977 116 T HN 2.091 nan 8.240 nan 0.000 0.527 117 G N 1.816 110.660 108.800 0.073 0.000 2.233 117 G HA2 -0.273 3.688 3.960 0.001 0.000 0.270 117 G HA3 -0.273 3.688 3.960 0.001 0.000 0.270 117 G C 0.663 175.625 174.900 0.103 0.000 1.011 117 G CA 0.611 45.764 45.100 0.088 0.000 0.762 117 G HN 0.647 nan 8.290 nan 0.000 0.511 118 I N 0.233 120.863 120.570 0.101 0.000 3.251 118 I HA -0.001 4.170 4.170 0.001 0.000 0.277 118 I C 2.464 178.673 176.117 0.154 0.000 1.268 118 I CA 1.190 62.572 61.300 0.136 0.000 1.449 118 I CB 0.077 38.113 38.000 0.061 0.000 1.083 118 I HN 0.345 nan 8.210 nan 0.000 0.464 119 S N 0.378 116.152 115.700 0.124 0.000 2.446 119 S HA -0.146 4.325 4.470 0.001 0.000 0.225 119 S C 1.950 176.651 174.600 0.169 0.000 1.016 119 S CA 0.988 59.273 58.200 0.142 0.000 0.943 119 S CB 0.034 63.332 63.200 0.163 0.000 0.786 119 S HN 0.451 nan 8.310 nan 0.000 0.508 120 Q N -0.205 119.686 119.800 0.152 0.000 2.269 120 Q HA 0.075 4.416 4.340 0.001 0.000 0.201 120 Q C 2.003 178.041 176.000 0.063 0.000 0.946 120 Q CA 0.754 56.621 55.803 0.106 0.000 0.877 120 Q CB -0.097 28.697 28.738 0.094 0.000 0.963 120 Q HN 0.525 nan 8.270 nan 0.000 0.472 121 L N -0.419 120.880 121.223 0.125 0.000 2.141 121 L HA -0.083 4.258 4.340 0.001 0.000 0.209 121 L C 1.070 177.931 176.870 -0.015 0.000 1.094 121 L CA 1.652 56.537 54.840 0.074 0.000 0.763 121 L CB -0.085 42.072 42.059 0.163 0.000 0.908 121 L HN 0.182 nan 8.230 nan 0.000 0.437 122 F N -1.241 118.667 119.950 -0.069 0.000 2.721 122 F HA 0.208 4.736 4.527 0.001 0.000 0.301 122 F C 1.556 177.256 175.800 -0.167 0.000 1.096 122 F CA -0.011 57.936 58.000 -0.088 0.000 1.308 122 F CB -0.048 38.919 39.000 -0.055 0.000 1.086 122 F HN 0.150 nan 8.300 nan 0.000 0.587 123 N N -0.642 117.991 118.700 -0.111 0.000 2.118 123 N HA 0.254 4.995 4.740 0.001 0.000 0.226 123 N C 0.862 176.068 175.510 -0.508 0.000 1.305 123 N CA 0.848 53.613 53.050 -0.475 0.000 0.890 123 N CB 1.305 39.191 38.487 -1.003 0.000 1.118 123 N HN 0.217 nan 8.380 nan 0.000 0.511 124 G N 1.584 110.247 108.800 -0.228 0.000 2.760 124 G HA2 -0.251 3.710 3.960 0.001 0.000 0.246 124 G HA3 -0.251 3.710 3.960 0.001 0.000 0.246 124 G C 0.049 174.933 174.900 -0.027 0.000 1.359 124 G CA -0.418 44.613 45.100 -0.115 0.000 0.861 124 G HN 0.081 nan 8.290 nan 0.000 0.541 125 I N 2.143 122.737 120.570 0.040 0.000 3.749 125 I HA 0.334 4.505 4.170 0.001 0.000 0.314 125 I C 2.196 178.425 176.117 0.187 0.000 1.278 125 I CA 0.805 62.158 61.300 0.089 0.000 1.158 125 I CB -0.212 37.808 38.000 0.033 0.000 1.018 125 I HN 1.696 nan 8.210 nan 0.000 0.435 126 G N 1.346 110.340 108.800 0.324 0.000 2.471 126 G HA2 -0.308 3.653 3.960 0.001 0.000 0.301 126 G HA3 -0.308 3.653 3.960 0.001 0.000 0.301 126 G C 1.294 176.392 174.900 0.331 0.000 0.902 126 G CA 0.657 46.054 45.100 0.496 0.000 1.002 126 G HN 0.573 nan 8.290 nan 0.000 0.509 127 G N 0.707 109.642 108.800 0.225 0.000 2.394 127 G HA2 0.018 3.979 3.960 0.001 0.000 0.215 127 G HA3 0.018 3.979 3.960 0.001 0.000 0.215 127 G C 0.446 175.509 174.900 0.271 0.000 1.165 127 G CA 1.284 46.506 45.100 0.204 0.000 0.784 127 G HN 0.565 nan 8.290 nan 0.000 0.535 128 P HA -0.060 nan 4.420 nan 0.000 0.216 128 P C 1.166 178.720 177.300 0.425 0.000 1.153 128 P CA 1.328 64.555 63.100 0.213 0.000 0.848 128 P CB 0.010 31.709 31.700 -0.002 0.000 0.787 129 E N -1.213 119.303 120.200 0.527 0.000 2.209 129 E HA -0.207 4.144 4.350 0.001 0.000 0.196 129 E C 2.142 178.976 176.600 0.390 0.000 0.993 129 E CA 0.969 57.690 56.400 0.536 0.000 0.819 129 E CB -0.693 29.326 29.700 0.532 0.000 0.745 129 E HN 0.358 nan 8.360 nan 0.000 0.477 130 Y N 0.755 121.183 120.300 0.213 0.000 2.206 130 Y HA -0.057 4.494 4.550 0.001 0.000 0.292 130 Y C 1.834 177.822 175.900 0.146 0.000 1.123 130 Y CA 1.131 59.303 58.100 0.120 0.000 1.142 130 Y CB -0.075 38.433 38.460 0.079 0.000 1.006 130 Y HN -0.091 nan 8.280 nan 0.000 0.518 131 I N -0.218 120.424 120.570 0.119 0.000 2.335 131 I HA -0.318 3.853 4.170 0.001 0.000 0.251 131 I C 2.164 178.301 176.117 0.034 0.000 1.129 131 I CA 1.593 62.899 61.300 0.011 0.000 1.402 131 I CB -0.603 37.497 38.000 0.166 0.000 1.069 131 I HN 0.342 nan 8.210 nan 0.000 0.424 132 Y N 1.858 122.192 120.300 0.057 0.000 2.089 132 Y HA -0.296 4.255 4.550 0.001 0.000 0.282 132 Y C 2.779 178.664 175.900 -0.025 0.000 1.139 132 Y CA 1.838 59.983 58.100 0.074 0.000 1.123 132 Y CB -0.642 37.909 38.460 0.151 0.000 0.980 132 Y HN 0.041 nan 8.280 nan 0.000 0.493 133 S N -0.201 115.343 115.700 -0.261 0.000 2.365 133 S HA -0.219 4.252 4.470 0.001 0.000 0.225 133 S C 2.145 176.542 174.600 -0.339 0.000 1.039 133 S CA 1.691 59.678 58.200 -0.355 0.000 1.033 133 S CB -0.925 62.157 63.200 -0.196 0.000 0.887 133 S HN 0.362 nan 8.310 nan 0.000 0.447 134 V N 1.983 121.665 119.914 -0.388 0.000 2.568 134 V HA -0.160 3.961 4.120 0.001 0.000 0.253 134 V C 2.051 178.116 176.094 -0.049 0.000 1.072 134 V CA 1.427 63.544 62.300 -0.306 0.000 1.084 134 V CB -0.805 30.782 31.823 -0.394 0.000 0.676 134 V HN 0.417 nan 8.190 nan 0.000 0.469 135 L N 0.384 121.562 121.223 -0.076 0.000 2.068 135 L HA -0.038 4.303 4.340 0.001 0.000 0.204 135 L C 2.278 179.150 176.870 0.002 0.000 1.076 135 L CA 1.770 56.617 54.840 0.010 0.000 0.753 135 L CB -0.717 41.330 42.059 -0.020 0.000 0.910 135 L HN 0.516 nan 8.230 nan 0.000 0.439 136 T N -3.184 111.255 114.554 -0.192 0.000 3.312 136 T HA 0.198 4.549 4.350 0.001 0.000 0.251 136 T C 1.005 175.626 174.700 -0.131 0.000 1.012 136 T CA 0.262 62.244 62.100 -0.196 0.000 0.925 136 T CB 0.028 68.618 68.868 -0.464 0.000 1.049 136 T HN 0.291 nan 8.240 nan 0.000 0.583 137 G N 0.276 109.037 108.800 -0.065 0.000 3.695 137 G HA2 0.368 4.328 3.960 0.001 0.000 0.277 137 G HA3 0.368 4.328 3.960 0.001 0.000 0.277 137 G C -0.310 174.456 174.900 -0.223 0.000 1.001 137 G CA -0.533 44.471 45.100 -0.160 0.000 0.837 137 G HN 0.472 nan 8.290 nan 0.000 0.492 138 F N 2.388 122.267 119.950 -0.119 0.000 2.377 138 F HA 0.398 4.925 4.527 0.001 0.000 0.360 138 F C -1.889 173.914 175.800 0.005 0.000 1.147 138 F CA -2.379 55.581 58.000 -0.067 0.000 1.170 138 F CB 1.238 40.206 39.000 -0.053 0.000 1.339 138 F HN -0.074 nan 8.300 nan 0.000 0.552 139 P HA 0.158 nan 4.420 nan 0.000 0.276 139 P C 0.606 178.022 177.300 0.194 0.000 1.244 139 P CA -0.364 62.831 63.100 0.158 0.000 0.801 139 P CB 1.006 32.816 31.700 0.183 0.000 1.006 140 E N 0.072 120.363 120.200 0.153 0.000 2.152 140 E HA -0.103 4.248 4.350 0.001 0.000 0.192 140 E C 0.101 176.788 176.600 0.146 0.000 0.983 140 E CA 0.686 57.172 56.400 0.144 0.000 0.818 140 E CB 0.247 30.009 29.700 0.103 0.000 0.758 140 E HN 0.555 nan 8.360 nan 0.000 0.467 141 E N 0.335 120.616 120.200 0.136 0.000 2.199 141 E HA 0.397 4.748 4.350 0.001 0.000 0.265 141 E C -2.579 174.093 176.600 0.121 0.000 0.882 141 E CA -2.498 53.974 56.400 0.119 0.000 0.759 141 E CB 1.570 31.318 29.700 0.080 0.000 1.148 141 E HN -0.169 nan 8.360 nan 0.000 0.412 142 P HA 0.122 nan 4.420 nan 0.000 0.269 142 P C -2.448 174.832 177.300 -0.033 0.000 1.217 142 P CA -0.845 62.323 63.100 0.114 0.000 0.783 142 P CB -0.214 31.628 31.700 0.238 0.000 0.898 143 P HA 0.039 nan 4.420 nan 0.000 0.271 143 P C 0.714 177.985 177.300 -0.049 0.000 1.216 143 P CA -0.149 62.854 63.100 -0.162 0.000 0.776 143 P CB 0.551 32.084 31.700 -0.279 0.000 0.881 144 K N 2.776 123.158 120.400 -0.030 0.000 2.163 144 K HA -0.262 4.059 4.320 0.001 0.000 0.210 144 K C 1.724 178.312 176.600 -0.019 0.000 1.048 144 K CA 2.031 58.309 56.287 -0.015 0.000 0.928 144 K CB -1.372 31.120 32.500 -0.013 0.000 0.716 144 K HN 0.557 nan 8.250 nan 0.000 0.459 145 c N 0.075 118.658 118.600 -0.027 0.000 2.388 145 c HA -0.070 4.500 4.570 0.001 0.000 0.277 145 c C 2.507 176.565 174.090 -0.053 0.000 1.210 145 c CA 1.681 57.986 56.329 -0.040 0.000 1.743 145 c CB -1.501 40.989 42.510 -0.033 0.000 2.047 145 c HN 0.564 nan 8.230 nan 0.000 0.458 146 A N -0.165 122.634 122.820 -0.034 0.000 2.255 146 A HA 0.138 4.459 4.320 0.001 0.000 0.206 146 A C 0.746 178.308 177.584 -0.037 0.000 1.193 146 A CA 0.477 52.465 52.037 -0.082 0.000 0.794 146 A CB -0.692 18.198 19.000 -0.184 0.000 0.794 146 A HN 0.767 nan 8.150 nan 0.000 0.481 147 E N -0.188 120.007 120.200 -0.009 0.000 2.585 147 E HA 0.297 4.648 4.350 0.001 0.000 0.252 147 E C 1.450 178.056 176.600 0.010 0.000 0.981 147 E CA 1.122 57.524 56.400 0.004 0.000 0.943 147 E CB -0.377 29.326 29.700 0.005 0.000 0.923 147 E HN 0.686 nan 8.360 nan 0.000 0.486 148 G N 4.672 113.469 108.800 -0.004 0.000 2.328 148 G HA2 -0.369 3.591 3.960 0.001 0.000 0.256 148 G HA3 -0.369 3.591 3.960 0.001 0.000 0.256 148 G C 0.858 175.732 174.900 -0.044 0.000 1.014 148 G CA 0.517 45.606 45.100 -0.017 0.000 0.620 148 G HN 0.699 nan 8.290 nan 0.000 0.530 149 H N 1.330 120.317 119.070 -0.138 0.000 2.568 149 H HA 0.208 4.765 4.556 0.001 0.000 0.302 149 H C 0.127 175.276 175.328 -0.298 0.000 1.065 149 H CA -0.002 55.936 56.048 -0.184 0.000 1.140 149 H CB 0.315 29.974 29.762 -0.171 0.000 1.474 149 H HN 0.389 nan 8.280 nan 0.000 0.545 150 E N 2.346 122.410 120.200 -0.228 0.000 2.159 150 E HA 0.103 4.454 4.350 0.001 0.000 0.272 150 E C -2.213 174.188 176.600 -0.332 0.000 1.138 150 E CA -1.593 54.596 56.400 -0.351 0.000 0.915 150 E CB 0.814 30.405 29.700 -0.182 0.000 1.028 150 E HN 0.334 nan 8.360 nan 0.000 0.423 151 P HA -0.048 nan 4.420 nan 0.000 0.264 151 P C -0.594 176.610 177.300 -0.160 0.000 1.183 151 P CA 0.256 63.154 63.100 -0.338 0.000 0.763 151 P CB 0.482 31.866 31.700 -0.527 0.000 0.807 152 D N 1.319 121.679 120.400 -0.067 0.000 2.280 152 D HA 0.474 5.115 4.640 0.001 0.000 0.243 152 D C 1.096 177.511 176.300 0.192 0.000 1.129 152 D CA 0.765 54.783 54.000 0.030 0.000 0.848 152 D CB 0.145 40.944 40.800 -0.002 0.000 1.107 152 D HN 0.544 nan 8.370 nan 0.000 0.471 153 G N 2.003 110.926 108.800 0.205 0.000 2.205 153 G HA2 -0.178 3.783 3.960 0.001 0.000 0.180 153 G HA3 -0.178 3.783 3.960 0.001 0.000 0.180 153 G C -0.247 174.834 174.900 0.302 0.000 1.004 153 G CA -0.616 44.633 45.100 0.249 0.000 0.670 153 G HN 0.372 nan 8.290 nan 0.000 0.496 154 F N -0.165 119.813 119.950 0.046 0.000 2.618 154 F HA 0.903 5.431 4.527 0.001 0.000 0.332 154 F C -0.174 175.746 175.800 0.200 0.000 1.061 154 F CA -1.841 56.354 58.000 0.324 0.000 0.974 154 F CB 1.299 40.543 39.000 0.406 0.000 1.310 154 F HN -0.016 nan 8.300 nan 0.000 0.491 155 Y N -0.549 120.142 120.300 0.652 0.000 2.492 155 Y HA 0.348 4.899 4.550 0.001 0.000 0.346 155 Y C -0.790 175.158 175.900 0.080 0.000 0.997 155 Y CA -1.681 56.721 58.100 0.504 0.000 1.025 155 Y CB 0.723 39.453 38.460 0.450 0.000 1.263 155 Y HN 0.476 nan 8.280 nan 0.000 0.454 156 Y N 3.327 123.492 120.300 -0.226 0.000 2.497 156 Y HA 0.278 4.828 4.550 0.001 0.000 0.334 156 Y C -0.201 175.320 175.900 -0.633 0.000 1.199 156 Y CA 0.014 57.492 58.100 -1.038 0.000 1.425 156 Y CB 0.561 38.513 38.460 -0.848 0.000 1.291 156 Y HN 0.696 nan 8.280 nan 0.000 0.562 157 N N 5.546 123.367 118.700 -1.465 0.000 2.454 157 N HA 0.151 4.892 4.740 0.001 0.000 0.291 157 N C 0.447 175.245 175.510 -1.187 0.000 1.079 157 N CA -0.513 51.806 53.050 -1.217 0.000 0.893 157 N CB 1.388 39.282 38.487 -0.988 0.000 1.512 157 N HN 0.967 nan 8.380 nan 0.000 0.497 158 R N 3.010 122.996 120.500 -0.856 0.000 2.105 158 R HA -0.095 4.246 4.340 0.001 0.000 0.239 158 R C 1.236 177.378 176.300 -0.263 0.000 1.135 158 R CA 2.253 58.068 56.100 -0.475 0.000 0.967 158 R CB 0.076 30.254 30.300 -0.204 0.000 0.861 158 R HN 0.560 nan 8.270 nan 0.000 0.442 159 A N 0.290 122.968 122.820 -0.236 0.000 1.997 159 A HA 0.082 4.402 4.320 0.001 0.000 0.212 159 A C 0.607 178.226 177.584 0.059 0.000 1.178 159 A CA -0.386 51.602 52.037 -0.082 0.000 0.698 159 A CB -0.203 18.708 19.000 -0.148 0.000 0.842 159 A HN 0.335 nan 8.150 nan 0.000 0.458 160 F N 0.664 120.502 119.950 -0.187 0.000 2.602 160 F HA 0.277 4.805 4.527 0.001 0.000 0.367 160 F C 1.081 176.872 175.800 -0.014 0.000 1.126 160 F CA 0.509 58.481 58.000 -0.047 0.000 1.321 160 F CB 0.918 39.828 39.000 -0.149 0.000 1.094 160 F HN 0.162 nan 8.300 nan 0.000 0.594 161 Q N 2.116 121.648 119.800 -0.446 0.000 2.245 161 Q HA 0.214 4.554 4.340 0.001 0.000 0.250 161 Q C 0.393 176.087 176.000 -0.509 0.000 0.830 161 Q CA 0.359 55.942 55.803 -0.367 0.000 0.950 161 Q CB 0.274 28.919 28.738 -0.155 0.000 1.124 161 Q HN 0.638 nan 8.270 nan 0.000 0.502 162 N N 0.366 118.523 118.700 -0.905 0.000 2.320 162 N HA 0.198 4.939 4.740 0.001 0.000 0.237 162 N C 0.054 175.311 175.510 -0.421 0.000 1.129 162 N CA 0.335 53.069 53.050 -0.526 0.000 0.854 162 N CB 1.127 39.438 38.487 -0.294 0.000 1.083 162 N HN 0.093 nan 8.380 nan 0.000 0.504 163 G N 0.380 108.891 108.800 -0.480 0.000 2.511 163 G HA2 0.359 4.320 3.960 0.001 0.000 0.316 163 G HA3 0.359 4.320 3.960 0.001 0.000 0.316 163 G C 0.005 175.018 174.900 0.188 0.000 1.210 163 G CA -0.357 44.840 45.100 0.162 0.000 0.969 163 G HN 0.150 nan 8.290 nan 0.000 0.492 164 S N -1.441 114.424 115.700 0.275 0.000 2.584 164 S HA 0.598 5.069 4.470 0.001 0.000 0.273 164 S C -0.398 174.353 174.600 0.251 0.000 1.311 164 S CA -0.622 57.670 58.200 0.152 0.000 1.034 164 S CB 1.766 64.962 63.200 -0.006 0.000 0.939 164 S HN 0.508 nan 8.310 nan 0.000 0.513 165 V N 3.062 123.074 119.914 0.163 0.000 2.656 165 V HA 0.448 4.569 4.120 0.001 0.000 0.307 165 V C -2.390 173.699 176.094 -0.008 0.000 1.051 165 V CA -2.071 60.352 62.300 0.206 0.000 0.893 165 V CB 1.533 33.516 31.823 0.266 0.000 0.999 165 V HN 0.783 nan 8.190 nan 0.000 0.426 166 P HA 0.054 nan 4.420 nan 0.000 0.266 166 P C 0.462 177.714 177.300 -0.079 0.000 1.193 166 P CA 0.074 63.104 63.100 -0.118 0.000 0.770 166 P CB 0.520 32.097 31.700 -0.204 0.000 0.836 167 D N 0.873 121.247 120.400 -0.043 0.000 2.158 167 D HA -0.151 4.490 4.640 0.001 0.000 0.197 167 D C 1.574 177.755 176.300 -0.199 0.000 0.995 167 D CA 2.047 55.994 54.000 -0.088 0.000 0.846 167 D CB -0.612 40.179 40.800 -0.014 0.000 0.941 167 D HN 0.513 nan 8.370 nan 0.000 0.456 168 T N -1.686 112.613 114.554 -0.426 0.000 3.098 168 T HA -0.084 4.267 4.350 0.001 0.000 0.266 168 T C 1.752 176.339 174.700 -0.188 0.000 1.145 168 T CA 0.458 62.327 62.100 -0.384 0.000 1.092 168 T CB -0.518 67.982 68.868 -0.613 0.000 0.908 168 T HN 0.141 nan 8.240 nan 0.000 0.526 169 c N 1.061 119.590 118.600 -0.118 0.000 2.881 169 c HA 0.426 4.996 4.570 0.001 0.000 0.290 169 c C 0.605 174.689 174.090 -0.009 0.000 1.362 169 c CA -1.242 55.066 56.329 -0.034 0.000 1.757 169 c CB -0.997 41.537 42.510 0.041 0.000 2.265 169 c HN 0.441 nan 8.230 nan 0.000 0.600 170 K N 2.557 122.937 120.400 -0.033 0.000 2.211 170 K HA 0.368 4.689 4.320 0.001 0.000 0.275 170 K C -0.152 176.434 176.600 -0.024 0.000 1.024 170 K CA -0.092 56.185 56.287 -0.017 0.000 0.887 170 K CB 1.317 33.805 32.500 -0.020 0.000 1.084 170 K HN 0.400 nan 8.250 nan 0.000 0.463 171 D N 1.796 122.187 120.400 -0.014 0.000 2.289 171 D HA 0.027 4.668 4.640 0.001 0.000 0.266 171 D C 1.165 177.455 176.300 -0.017 0.000 1.243 171 D CA -0.180 53.810 54.000 -0.017 0.000 1.019 171 D CB 0.201 40.995 40.800 -0.011 0.000 1.126 171 D HN 0.351 nan 8.370 nan 0.000 0.541 172 A N -0.667 122.144 122.820 -0.015 0.000 1.986 172 A HA -0.233 4.087 4.320 0.001 0.000 0.220 172 A C 1.819 179.395 177.584 -0.012 0.000 1.171 172 A CA 1.635 53.663 52.037 -0.014 0.000 0.640 172 A CB -0.756 18.237 19.000 -0.012 0.000 0.811 172 A HN 0.576 nan 8.150 nan 0.000 0.451 173 N N -2.221 116.473 118.700 -0.010 0.000 2.282 173 N HA 0.190 4.931 4.740 0.001 0.000 0.185 173 N C 1.191 176.696 175.510 -0.008 0.000 1.099 173 N CA 1.105 54.150 53.050 -0.009 0.000 0.878 173 N CB 0.995 39.477 38.487 -0.008 0.000 0.993 173 N HN 0.623 nan 8.380 nan 0.000 0.481 174 G N 0.170 108.965 108.800 -0.009 0.000 2.316 174 G HA2 -0.239 3.722 3.960 0.001 0.000 0.203 174 G HA3 -0.239 3.722 3.960 0.001 0.000 0.203 174 G C 0.048 174.947 174.900 -0.002 0.000 0.999 174 G CA -0.157 44.939 45.100 -0.007 0.000 0.649 174 G HN 0.114 nan 8.290 nan 0.000 0.489 175 V N 3.795 123.707 119.914 -0.003 0.000 2.694 175 V HA 0.285 4.406 4.120 0.001 0.000 0.306 175 V C 1.304 177.403 176.094 0.009 0.000 1.054 175 V CA 0.933 63.233 62.300 0.001 0.000 1.161 175 V CB 0.768 32.590 31.823 -0.002 0.000 0.916 175 V HN 0.720 nan 8.190 nan 0.000 0.490 176 K N 2.729 123.142 120.400 0.021 0.000 2.180 176 K HA 0.275 4.595 4.320 0.001 0.000 0.251 176 K C 0.858 177.480 176.600 0.036 0.000 1.014 176 K CA 0.112 56.424 56.287 0.042 0.000 0.913 176 K CB 0.387 32.934 32.500 0.077 0.000 1.008 176 K HN 0.730 nan 8.250 nan 0.000 0.490 177 T N -3.428 111.152 114.554 0.044 0.000 3.015 177 T HA -0.017 4.334 4.350 0.001 0.000 0.250 177 T C 0.625 175.354 174.700 0.048 0.000 1.057 177 T CA 0.069 62.188 62.100 0.031 0.000 1.066 177 T CB -0.331 68.545 68.868 0.014 0.000 0.959 177 T HN 0.730 nan 8.240 nan 0.000 0.488 178 T N 0.676 115.282 114.554 0.087 0.000 2.851 178 T HA 0.691 5.042 4.350 0.001 0.000 0.298 178 T C 1.651 176.436 174.700 0.142 0.000 0.977 178 T CA -0.191 61.981 62.100 0.122 0.000 1.126 178 T CB 1.461 70.441 68.868 0.187 0.000 0.916 178 T HN 0.238 nan 8.240 nan 0.000 0.529 179 A N 3.465 126.371 122.820 0.144 0.000 1.917 179 A HA 0.224 4.545 4.320 0.001 0.000 0.219 179 A C 1.535 179.158 177.584 0.065 0.000 1.182 179 A CA 1.574 53.668 52.037 0.095 0.000 0.633 179 A CB -1.122 17.928 19.000 0.082 0.000 0.819 179 A HN 1.093 nan 8.150 nan 0.000 0.448 180 G N -2.467 106.381 108.800 0.080 0.000 3.247 180 G HA2 0.558 4.519 3.960 0.001 0.000 0.163 180 G HA3 0.558 4.519 3.960 0.001 0.000 0.163 180 G C -0.052 174.814 174.900 -0.057 0.000 1.206 180 G CA 0.719 45.729 45.100 -0.150 0.000 0.918 180 G HN 1.370 nan 8.290 nan 0.000 0.625 181 S N -2.714 112.816 115.700 -0.284 0.000 2.714 181 S HA 0.429 4.900 4.470 0.001 0.000 0.280 181 S C -1.984 172.498 174.600 -0.196 0.000 1.200 181 S CA -0.789 57.389 58.200 -0.037 0.000 0.900 181 S CB 0.715 63.985 63.200 0.116 0.000 1.235 181 S HN 0.582 nan 8.310 nan 0.000 0.512 182 W N 1.866 123.379 121.300 0.354 0.000 2.291 182 W HA 0.527 5.188 4.660 0.001 0.000 0.312 182 W C -0.496 176.417 176.519 0.656 0.000 1.061 182 W CA -0.740 56.872 57.345 0.444 0.000 1.296 182 W CB 0.950 30.622 29.460 0.352 0.000 1.223 182 W HN 0.523 nan 8.180 nan 0.000 0.421 183 I N 2.309 123.184 120.570 0.508 0.000 2.664 183 I HA 0.363 4.534 4.170 0.001 0.000 0.308 183 I C 1.029 177.286 176.117 0.233 0.000 0.984 183 I CA -0.625 60.794 61.300 0.200 0.000 1.213 183 I CB 1.333 39.098 38.000 -0.392 0.000 1.379 183 I HN 0.398 nan 8.210 nan 0.000 0.501 184 A N 4.596 127.368 122.820 -0.080 0.000 2.275 184 A HA 0.192 4.513 4.320 0.001 0.000 0.212 184 A C 0.868 178.385 177.584 -0.110 0.000 1.201 184 A CA 0.031 51.885 52.037 -0.306 0.000 0.843 184 A CB -0.210 18.488 19.000 -0.504 0.000 0.873 184 A HN 0.783 nan 8.150 nan 0.000 0.492 185 M N 2.613 122.171 119.600 -0.071 0.000 2.206 185 M HA 0.290 4.771 4.480 0.001 0.000 0.353 185 M C -2.618 173.440 176.300 -0.403 0.000 1.242 185 M CA -2.539 52.668 55.300 -0.155 0.000 1.179 185 M CB 1.033 33.600 32.600 -0.054 0.000 1.374 185 M HN -0.082 nan 8.290 nan 0.000 0.427 186 P HA 0.078 nan 4.420 nan 0.000 0.263 186 P C -2.646 174.060 177.300 -0.990 0.000 1.195 186 P CA -0.710 61.579 63.100 -1.353 0.000 0.762 186 P CB -0.528 30.647 31.700 -0.875 0.000 0.799 187 P HA -0.083 nan 4.420 nan 0.000 0.253 187 P C -1.489 175.410 177.300 -0.668 0.000 1.159 187 P CA -0.470 61.791 63.100 -1.400 0.000 0.779 187 P CB -0.285 30.926 31.700 -0.815 0.000 0.745 188 P HA -0.006 nan 4.420 nan 0.000 0.219 188 P C 0.649 177.834 177.300 -0.192 0.000 1.154 188 P CA 0.902 63.825 63.100 -0.296 0.000 0.826 188 P CB 0.536 32.100 31.700 -0.227 0.000 0.795 189 L N 1.080 122.198 121.223 -0.175 0.000 2.379 189 L HA 0.487 4.827 4.340 0.001 0.000 0.269 189 L C 0.636 177.459 176.870 -0.078 0.000 1.084 189 L CA -0.645 54.141 54.840 -0.090 0.000 0.802 189 L CB 0.800 42.836 42.059 -0.039 0.000 1.175 189 L HN -0.011 nan 8.230 nan 0.000 0.448 190 M N -0.614 118.960 119.600 -0.044 0.000 2.426 190 M HA 0.369 4.850 4.480 0.001 0.000 0.289 190 M C -1.634 174.656 176.300 -0.017 0.000 1.168 190 M CA -0.915 54.369 55.300 -0.027 0.000 0.933 190 M CB 1.658 34.237 32.600 -0.034 0.000 1.750 190 M HN 0.258 nan 8.290 nan 0.000 0.494 191 D N 2.855 123.253 120.400 -0.002 0.000 2.658 191 D HA -0.004 4.637 4.640 0.001 0.000 0.230 191 D C -0.219 176.066 176.300 -0.025 0.000 1.118 191 D CA 1.759 55.758 54.000 -0.003 0.000 0.848 191 D CB 0.163 40.966 40.800 0.005 0.000 1.160 191 D HN 0.683 nan 8.370 nan 0.000 0.497 192 D N 1.404 121.779 120.400 -0.042 0.000 2.697 192 D HA -0.218 4.423 4.640 0.001 0.000 0.238 192 D C 0.619 176.871 176.300 -0.080 0.000 1.152 192 D CA 0.195 54.150 54.000 -0.075 0.000 0.666 192 D CB -0.455 40.310 40.800 -0.058 0.000 1.037 192 D HN 0.476 nan 8.370 nan 0.000 0.423 193 L N -0.423 120.751 121.223 -0.082 0.000 2.509 193 L HA 0.092 4.433 4.340 0.001 0.000 0.222 193 L C 0.321 177.134 176.870 -0.095 0.000 1.123 193 L CA 0.524 55.319 54.840 -0.075 0.000 0.856 193 L CB 0.580 42.602 42.059 -0.063 0.000 0.985 193 L HN -0.073 nan 8.230 nan 0.000 0.456 194 V N -0.130 119.697 119.914 -0.145 0.000 2.841 194 V HA 0.325 4.445 4.120 0.001 0.000 0.310 194 V C -0.991 174.920 176.094 -0.304 0.000 1.090 194 V CA -0.755 61.429 62.300 -0.192 0.000 0.930 194 V CB 2.228 33.933 31.823 -0.197 0.000 1.014 194 V HN 0.049 nan 8.190 nan 0.000 0.425 195 E N 2.835 122.904 120.200 -0.218 0.000 2.155 195 E HA 0.461 4.812 4.350 0.001 0.000 0.264 195 E C -1.693 174.868 176.600 -0.066 0.000 0.886 195 E CA -0.614 55.676 56.400 -0.183 0.000 0.752 195 E CB 1.594 31.249 29.700 -0.075 0.000 1.133 195 E HN 0.556 nan 8.360 nan 0.000 0.414 196 Y N 1.189 121.519 120.300 0.050 0.000 2.319 196 Y HA 0.156 4.707 4.550 0.001 0.000 0.328 196 Y C 1.356 177.286 175.900 0.050 0.000 1.133 196 Y CA -0.439 57.693 58.100 0.054 0.000 1.265 196 Y CB 0.736 39.249 38.460 0.089 0.000 1.218 196 Y HN 0.700 nan 8.280 nan 0.000 0.508 197 A N 2.446 125.393 122.820 0.211 0.000 1.869 197 A HA -0.262 4.059 4.320 0.001 0.000 0.218 197 A C 1.768 179.423 177.584 0.118 0.000 1.203 197 A CA 2.154 54.265 52.037 0.124 0.000 0.638 197 A CB -0.806 18.250 19.000 0.093 0.000 0.831 197 A HN 0.865 nan 8.150 nan 0.000 0.450 198 D N -1.451 119.028 120.400 0.133 0.000 2.358 198 D HA 0.186 4.827 4.640 0.001 0.000 0.241 198 D C 1.201 177.581 176.300 0.132 0.000 1.094 198 D CA 1.160 55.227 54.000 0.111 0.000 0.907 198 D CB -0.740 40.114 40.800 0.091 0.000 0.893 198 D HN 0.971 nan 8.370 nan 0.000 0.528 199 G N 0.620 109.516 108.800 0.160 0.000 2.245 199 G HA2 -0.372 3.589 3.960 0.001 0.000 0.264 199 G HA3 -0.372 3.589 3.960 0.001 0.000 0.264 199 G C 0.295 175.306 174.900 0.185 0.000 0.985 199 G CA 0.503 45.683 45.100 0.135 0.000 0.625 199 G HN 0.747 nan 8.290 nan 0.000 0.536 200 H N 2.729 121.899 119.070 0.167 0.000 3.173 200 H HA 0.282 4.839 4.556 0.001 0.000 0.311 200 H C 1.133 176.610 175.328 0.249 0.000 0.972 200 H CA 0.784 56.951 56.048 0.199 0.000 1.384 200 H CB 0.466 30.354 29.762 0.210 0.000 1.349 200 H HN 0.516 nan 8.280 nan 0.000 0.582 201 D N 3.116 123.503 120.400 -0.021 0.000 2.506 201 D HA -0.017 4.624 4.640 0.001 0.000 0.234 201 D C -0.145 176.257 176.300 0.170 0.000 1.143 201 D CA 0.365 54.389 54.000 0.040 0.000 0.871 201 D CB 0.799 41.565 40.800 -0.056 0.000 1.190 201 D HN 0.601 nan 8.370 nan 0.000 0.459 202 A N 2.430 125.270 122.820 0.033 0.000 2.827 202 A HA 0.278 4.598 4.320 0.001 0.000 0.300 202 A C 0.594 178.196 177.584 0.030 0.000 1.237 202 A CA -0.579 51.437 52.037 -0.035 0.000 0.964 202 A CB -0.586 18.282 19.000 -0.219 0.000 1.143 202 A HN 0.590 nan 8.150 nan 0.000 0.554 203 S N -0.635 115.117 115.700 0.088 0.000 2.549 203 S HA 0.235 4.706 4.470 0.001 0.000 0.283 203 S C 1.189 175.881 174.600 0.152 0.000 1.320 203 S CA -0.178 58.079 58.200 0.095 0.000 1.058 203 S CB 1.167 64.418 63.200 0.085 0.000 0.882 203 S HN 0.350 nan 8.310 nan 0.000 0.498 204 V N 2.720 122.704 119.914 0.116 0.000 2.636 204 V HA -0.236 3.885 4.120 0.001 0.000 0.258 204 V C 2.548 178.755 176.094 0.188 0.000 1.092 204 V CA 2.293 64.662 62.300 0.115 0.000 1.110 204 V CB -1.611 30.251 31.823 0.064 0.000 0.685 204 V HN 1.077 nan 8.190 nan 0.000 0.481 205 H N 1.105 120.250 119.070 0.125 0.000 2.299 205 H HA -0.102 4.454 4.556 0.001 0.000 0.302 205 H C 2.227 177.716 175.328 0.268 0.000 1.078 205 H CA 2.252 58.419 56.048 0.198 0.000 1.323 205 H CB -0.166 29.691 29.762 0.158 0.000 1.381 205 H HN 0.357 nan 8.280 nan 0.000 0.498 206 A N 1.445 124.652 122.820 0.645 0.000 1.855 206 A HA -0.106 4.215 4.320 0.001 0.000 0.215 206 A C 2.923 180.737 177.584 0.384 0.000 1.191 206 A CA 1.647 54.005 52.037 0.534 0.000 0.613 206 A CB -0.794 18.501 19.000 0.492 0.000 0.829 206 A HN 0.474 nan 8.150 nan 0.000 0.442 207 M N -0.284 119.522 119.600 0.343 0.000 2.110 207 M HA -0.276 4.205 4.480 0.001 0.000 0.257 207 M C 2.518 178.989 176.300 0.285 0.000 1.071 207 M CA 1.974 57.459 55.300 0.309 0.000 1.096 207 M CB -0.550 32.167 32.600 0.195 0.000 1.300 207 M HN 0.481 nan 8.290 nan 0.000 0.411 208 A N -0.526 122.448 122.820 0.256 0.000 1.978 208 A HA -0.228 4.093 4.320 0.001 0.000 0.220 208 A C 1.996 179.839 177.584 0.432 0.000 1.170 208 A CA 2.024 54.232 52.037 0.285 0.000 0.636 208 A CB -0.853 18.256 19.000 0.180 0.000 0.810 208 A HN 0.631 nan 8.150 nan 0.000 0.448 209 E N -0.499 119.930 120.200 0.381 0.000 2.208 209 E HA -0.182 4.169 4.350 0.001 0.000 0.193 209 E C 0.985 177.821 176.600 0.394 0.000 0.988 209 E CA 1.114 57.669 56.400 0.259 0.000 0.828 209 E CB -0.030 29.633 29.700 -0.061 0.000 0.763 209 E HN 0.581 nan 8.360 nan 0.000 0.478 210 D N -0.027 120.573 120.400 0.334 0.000 2.120 210 D HA -0.100 4.541 4.640 0.001 0.000 0.202 210 D C 2.029 178.527 176.300 0.331 0.000 0.972 210 D CA 0.958 55.137 54.000 0.300 0.000 0.837 210 D CB -0.068 40.857 40.800 0.208 0.000 0.989 210 D HN 0.098 nan 8.370 nan 0.000 0.469 211 V N 1.143 121.256 119.914 0.331 0.000 2.828 211 V HA -0.163 3.958 4.120 0.001 0.000 0.260 211 V C 2.357 178.677 176.094 0.377 0.000 1.101 211 V CA 1.215 63.741 62.300 0.377 0.000 1.123 211 V CB -0.500 31.524 31.823 0.335 0.000 0.704 211 V HN 0.067 nan 8.190 nan 0.000 0.493 212 S N 0.538 116.451 115.700 0.355 0.000 2.348 212 S HA -0.001 4.470 4.470 0.001 0.000 0.219 212 S C 2.316 177.020 174.600 0.172 0.000 1.033 212 S CA 1.195 59.563 58.200 0.280 0.000 0.974 212 S CB -0.406 63.055 63.200 0.436 0.000 0.868 212 S HN 0.638 nan 8.310 nan 0.000 0.459 213 A N 1.099 124.077 122.820 0.263 0.000 1.940 213 A HA -0.111 4.209 4.320 0.001 0.000 0.219 213 A C 1.896 179.674 177.584 0.323 0.000 1.176 213 A CA 1.560 53.831 52.037 0.390 0.000 0.631 213 A CB -0.825 18.505 19.000 0.550 0.000 0.814 213 A HN 0.506 nan 8.150 nan 0.000 0.446 214 F N 0.570 120.606 119.950 0.143 0.000 2.060 214 F HA -0.091 4.437 4.527 0.001 0.000 0.295 214 F C 1.861 177.716 175.800 0.092 0.000 1.120 214 F CA 1.599 59.648 58.000 0.083 0.000 1.205 214 F CB -0.499 38.548 39.000 0.079 0.000 0.986 214 F HN 0.117 nan 8.300 nan 0.000 0.470 215 L N -0.058 121.103 121.223 -0.104 0.000 2.261 215 L HA -0.229 4.112 4.340 0.001 0.000 0.216 215 L C 2.361 179.083 176.870 -0.246 0.000 1.114 215 L CA 1.261 55.929 54.840 -0.288 0.000 0.777 215 L CB -0.645 41.374 42.059 -0.067 0.000 0.910 215 L HN 0.389 nan 8.230 nan 0.000 0.440 216 M N -0.362 119.151 119.600 -0.146 0.000 2.081 216 M HA -0.234 4.247 4.480 0.001 0.000 0.261 216 M C 2.040 178.225 176.300 -0.192 0.000 1.075 216 M CA 1.863 57.046 55.300 -0.196 0.000 1.133 216 M CB -0.956 31.425 32.600 -0.365 0.000 1.330 216 M HN 0.279 nan 8.290 nan 0.000 0.414 217 W N 1.075 122.149 121.300 -0.376 0.000 2.338 217 W HA -0.109 4.552 4.660 0.001 0.000 0.304 217 W C 2.011 178.230 176.519 -0.501 0.000 1.212 217 W CA 2.764 59.734 57.345 -0.625 0.000 1.264 217 W CB -0.624 28.119 29.460 -1.194 0.000 1.142 217 W HN 0.379 nan 8.180 nan 0.000 0.512 218 A N 0.676 123.129 122.820 -0.612 0.000 1.978 218 A HA -0.079 4.241 4.320 0.001 0.000 0.220 218 A C 2.068 179.238 177.584 -0.691 0.000 1.170 218 A CA 2.538 54.056 52.037 -0.864 0.000 0.636 218 A CB -1.349 17.134 19.000 -0.860 0.000 0.810 218 A HN 0.482 nan 8.150 nan 0.000 0.448 219 A N -1.760 120.760 122.820 -0.500 0.000 1.943 219 A HA 0.144 4.465 4.320 0.001 0.000 0.213 219 A C 1.275 178.650 177.584 -0.349 0.000 1.181 219 A CA 0.761 52.581 52.037 -0.361 0.000 0.653 219 A CB 0.111 18.957 19.000 -0.257 0.000 0.833 219 A HN 0.245 nan 8.150 nan 0.000 0.451 220 E N -0.493 119.495 120.200 -0.352 0.000 3.312 220 E HA 0.218 4.569 4.350 0.001 0.000 0.215 220 E C -2.098 174.325 176.600 -0.294 0.000 1.160 220 E CA -1.726 54.519 56.400 -0.259 0.000 1.267 220 E CB 0.585 30.194 29.700 -0.151 0.000 1.361 220 E HN 0.274 nan 8.360 nan 0.000 0.433 221 P HA -0.161 nan 4.420 nan 0.000 0.216 221 P C 0.793 178.013 177.300 -0.134 0.000 1.150 221 P CA 1.132 63.843 63.100 -0.649 0.000 0.843 221 P CB 0.376 31.678 31.700 -0.663 0.000 0.787 222 K N -0.669 119.673 120.400 -0.097 0.000 2.596 222 K HA 0.162 4.483 4.320 0.001 0.000 0.211 222 K C 1.523 178.142 176.600 0.031 0.000 1.046 222 K CA -0.197 56.086 56.287 -0.007 0.000 1.202 222 K CB -0.799 31.677 32.500 -0.041 0.000 0.925 222 K HN 0.270 nan 8.250 nan 0.000 0.486 223 L N 0.223 121.505 121.223 0.098 0.000 1.976 223 L HA -0.170 4.171 4.340 0.001 0.000 0.209 223 L C 2.129 179.028 176.870 0.048 0.000 1.071 223 L CA 1.457 56.329 54.840 0.052 0.000 0.746 223 L CB -0.070 42.010 42.059 0.036 0.000 0.890 223 L HN 0.232 nan 8.230 nan 0.000 0.432 224 M N -0.935 118.743 119.600 0.130 0.000 2.117 224 M HA -0.204 4.276 4.480 0.001 0.000 0.262 224 M C 2.379 178.731 176.300 0.087 0.000 1.065 224 M CA 1.753 57.119 55.300 0.110 0.000 1.114 224 M CB -0.523 32.183 32.600 0.177 0.000 1.361 224 M HN 0.426 nan 8.290 nan 0.000 0.408 225 A N 0.403 123.275 122.820 0.086 0.000 1.883 225 A HA -0.227 4.094 4.320 0.001 0.000 0.217 225 A C 2.179 179.789 177.584 0.042 0.000 1.186 225 A CA 2.026 54.099 52.037 0.061 0.000 0.624 225 A CB -0.838 18.192 19.000 0.050 0.000 0.822 225 A HN 0.459 nan 8.150 nan 0.000 0.444 226 R N -0.222 120.291 120.500 0.022 0.000 2.091 226 R HA -0.177 4.164 4.340 0.001 0.000 0.238 226 R C 2.155 178.450 176.300 -0.008 0.000 1.136 226 R CA 2.032 58.129 56.100 -0.005 0.000 0.959 226 R CB -0.235 30.047 30.300 -0.029 0.000 0.856 226 R HN 0.555 nan 8.270 nan 0.000 0.437 227 K N -0.213 120.189 120.400 0.003 0.000 2.097 227 K HA -0.152 4.168 4.320 0.001 0.000 0.205 227 K C 2.281 178.949 176.600 0.112 0.000 1.050 227 K CA 1.409 57.697 56.287 0.001 0.000 0.938 227 K CB -0.012 32.496 32.500 0.013 0.000 0.718 227 K HN 0.268 nan 8.250 nan 0.000 0.442 228 Q N 0.202 120.083 119.800 0.135 0.000 2.046 228 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 228 Q C 2.135 178.221 176.000 0.145 0.000 0.975 228 Q CA 1.534 57.440 55.803 0.172 0.000 0.836 228 Q CB -0.130 28.664 28.738 0.093 0.000 0.896 228 Q HN 0.343 nan 8.270 nan 0.000 0.428 229 A N 0.597 123.466 122.820 0.082 0.000 1.917 229 A HA -0.197 4.124 4.320 0.001 0.000 0.219 229 A C 2.197 179.810 177.584 0.049 0.000 1.182 229 A CA 1.839 53.914 52.037 0.064 0.000 0.633 229 A CB -1.381 17.638 19.000 0.033 0.000 0.819 229 A HN 0.533 nan 8.150 nan 0.000 0.448 230 G N -1.174 107.623 108.800 -0.006 0.000 2.459 230 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 230 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 230 G C 1.366 176.191 174.900 -0.126 0.000 1.183 230 G CA 1.144 46.180 45.100 -0.107 0.000 0.776 230 G HN 0.398 nan 8.290 nan 0.000 0.552 231 F N 1.513 121.409 119.950 -0.089 0.000 2.043 231 F HA -0.143 4.384 4.527 0.001 0.000 0.297 231 F C 3.207 178.980 175.800 -0.045 0.000 1.121 231 F CA 1.969 59.914 58.000 -0.091 0.000 1.199 231 F CB -0.987 37.949 39.000 -0.106 0.000 0.968 231 F HN 0.071 nan 8.300 nan 0.000 0.478 232 T N 0.090 114.759 114.554 0.193 0.000 2.592 232 T HA -0.349 4.001 4.350 0.001 0.000 0.267 232 T C 2.185 176.993 174.700 0.181 0.000 1.060 232 T CA 1.906 64.072 62.100 0.110 0.000 1.167 232 T CB -1.022 67.928 68.868 0.137 0.000 0.863 232 T HN 0.349 nan 8.240 nan 0.000 0.431 233 A N 0.669 123.605 122.820 0.195 0.000 1.948 233 A HA -0.098 4.222 4.320 0.001 0.000 0.220 233 A C 2.603 180.271 177.584 0.141 0.000 1.177 233 A CA 1.776 53.930 52.037 0.196 0.000 0.636 233 A CB -1.004 18.041 19.000 0.076 0.000 0.815 233 A HN 0.405 nan 8.150 nan 0.000 0.449 234 V N -0.239 119.710 119.914 0.058 0.000 2.453 234 V HA -0.230 3.890 4.120 0.001 0.000 0.247 234 V C 2.628 178.757 176.094 0.058 0.000 1.048 234 V CA 1.761 64.073 62.300 0.020 0.000 1.049 234 V CB -0.653 31.130 31.823 -0.068 0.000 0.672 234 V HN 0.493 nan 8.190 nan 0.000 0.457 235 M N -1.019 118.619 119.600 0.063 0.000 2.077 235 M HA -0.060 4.421 4.480 0.001 0.000 0.261 235 M C 2.239 178.569 176.300 0.049 0.000 1.070 235 M CA 1.720 57.034 55.300 0.024 0.000 1.125 235 M CB -1.413 31.155 32.600 -0.053 0.000 1.339 235 M HN 0.278 nan 8.290 nan 0.000 0.409 236 F N 1.264 121.231 119.950 0.029 0.000 2.087 236 F HA -0.243 4.285 4.527 0.001 0.000 0.299 236 F C 2.418 178.228 175.800 0.017 0.000 1.100 236 F CA 1.627 59.640 58.000 0.021 0.000 1.226 236 F CB -1.041 37.968 39.000 0.015 0.000 0.983 236 F HN 0.066 nan 8.300 nan 0.000 0.479 237 L N -1.579 119.783 121.223 0.232 0.000 2.240 237 L HA -0.140 4.201 4.340 0.001 0.000 0.211 237 L C 2.199 179.117 176.870 0.081 0.000 1.106 237 L CA 1.240 56.152 54.840 0.121 0.000 0.793 237 L CB -0.858 41.248 42.059 0.078 0.000 0.927 237 L HN 0.069 nan 8.230 nan 0.000 0.446 238 T N -0.804 113.792 114.554 0.071 0.000 2.904 238 T HA -0.103 4.248 4.350 0.001 0.000 0.267 238 T C 1.970 176.705 174.700 0.058 0.000 1.059 238 T CA 0.970 63.099 62.100 0.048 0.000 1.137 238 T CB 0.044 68.935 68.868 0.038 0.000 0.879 238 T HN 0.027 nan 8.240 nan 0.000 0.467 239 V N 1.470 121.428 119.914 0.073 0.000 2.273 239 V HA -0.033 4.088 4.120 0.001 0.000 0.242 239 V C 2.345 178.492 176.094 0.089 0.000 1.035 239 V CA 1.112 63.457 62.300 0.075 0.000 1.013 239 V CB -0.593 31.273 31.823 0.073 0.000 0.652 239 V HN 0.333 nan 8.190 nan 0.000 0.452 240 L N 0.094 121.381 121.223 0.106 0.000 2.189 240 L HA -0.146 4.194 4.340 0.001 0.000 0.214 240 L C 2.322 179.244 176.870 0.086 0.000 1.097 240 L CA 2.049 56.946 54.840 0.096 0.000 0.764 240 L CB -0.678 41.439 42.059 0.096 0.000 0.900 240 L HN 0.284 nan 8.230 nan 0.000 0.436 241 S N -1.423 114.325 115.700 0.081 0.000 2.348 241 S HA -0.095 4.376 4.470 0.001 0.000 0.219 241 S C 1.914 176.586 174.600 0.119 0.000 1.033 241 S CA 1.212 59.460 58.200 0.080 0.000 0.974 241 S CB -0.337 62.890 63.200 0.046 0.000 0.868 241 S HN 0.324 nan 8.310 nan 0.000 0.459 242 V N 2.610 122.589 119.914 0.108 0.000 2.332 242 V HA -0.197 3.924 4.120 0.001 0.000 0.248 242 V C 2.192 178.394 176.094 0.180 0.000 1.055 242 V CA 1.643 64.036 62.300 0.154 0.000 1.038 242 V CB -0.815 31.072 31.823 0.106 0.000 0.651 242 V HN 0.392 nan 8.190 nan 0.000 0.450 243 L N -1.040 120.254 121.223 0.119 0.000 2.005 243 L HA -0.173 4.168 4.340 0.001 0.000 0.207 243 L C 2.420 179.343 176.870 0.089 0.000 1.072 243 L CA 1.500 56.394 54.840 0.089 0.000 0.744 243 L CB -0.572 41.529 42.059 0.070 0.000 0.895 243 L HN 0.264 nan 8.230 nan 0.000 0.433 244 L N -1.320 119.965 121.223 0.104 0.000 2.187 244 L HA -0.271 4.070 4.340 0.001 0.000 0.213 244 L C 2.629 179.582 176.870 0.139 0.000 1.100 244 L CA 1.047 55.948 54.840 0.101 0.000 0.765 244 L CB -0.416 41.701 42.059 0.097 0.000 0.904 244 L HN 0.286 nan 8.230 nan 0.000 0.437 245 Y N 0.631 120.957 120.300 0.042 0.000 2.109 245 Y HA -0.234 4.316 4.550 0.001 0.000 0.285 245 Y C 2.244 178.176 175.900 0.052 0.000 1.131 245 Y CA 1.523 59.650 58.100 0.044 0.000 1.121 245 Y CB -0.499 37.981 38.460 0.032 0.000 0.987 245 Y HN -0.011 nan 8.280 nan 0.000 0.495 246 L N -0.636 120.457 121.223 -0.216 0.000 2.042 246 L HA -0.253 4.088 4.340 0.001 0.000 0.210 246 L C 2.251 179.024 176.870 -0.162 0.000 1.076 246 L CA 1.946 56.620 54.840 -0.276 0.000 0.749 246 L CB -1.177 40.832 42.059 -0.083 0.000 0.893 246 L HN 0.198 nan 8.230 nan 0.000 0.432 247 T N -0.877 113.639 114.554 -0.064 0.000 2.833 247 T HA -0.165 4.185 4.350 0.001 0.000 0.269 247 T C 1.635 176.326 174.700 -0.015 0.000 1.054 247 T CA 1.606 63.690 62.100 -0.028 0.000 1.135 247 T CB -0.295 68.576 68.868 0.005 0.000 0.869 247 T HN 0.315 nan 8.240 nan 0.000 0.466 248 N N 1.067 119.765 118.700 -0.004 0.000 2.083 248 N HA -0.021 4.720 4.740 0.001 0.000 0.190 248 N C 1.783 177.351 175.510 0.096 0.000 1.047 248 N CA 1.233 54.345 53.050 0.103 0.000 0.845 248 N CB -0.154 38.423 38.487 0.149 0.000 1.025 248 N HN 0.232 nan 8.380 nan 0.000 0.428 249 K N 0.338 120.666 120.400 -0.121 0.000 2.015 249 K HA -0.107 4.214 4.320 0.001 0.000 0.216 249 K C 0.677 177.260 176.600 -0.028 0.000 1.052 249 K CA 1.372 57.579 56.287 -0.132 0.000 0.937 249 K CB -0.087 32.158 32.500 -0.425 0.000 0.719 249 K HN 0.182 nan 8.250 nan 0.000 0.446 250 R N 0.740 121.197 120.500 -0.072 0.000 4.054 250 R HA 0.006 4.347 4.340 0.001 0.000 0.227 250 R C 0.686 176.971 176.300 -0.026 0.000 1.902 250 R CA -0.062 56.015 56.100 -0.039 0.000 1.590 250 R CB 0.092 30.361 30.300 -0.052 0.000 1.245 250 R HN 0.230 nan 8.270 nan 0.000 0.647 251 L N -3.229 117.992 121.223 -0.003 0.000 2.877 251 L HA 0.230 4.571 4.340 0.001 0.000 0.275 251 L C 0.527 177.331 176.870 -0.111 0.000 1.027 251 L CA 0.573 55.371 54.840 -0.071 0.000 1.135 251 L CB -0.005 41.993 42.059 -0.101 0.000 2.080 251 L HN 0.103 nan 8.230 nan 0.000 0.560 252 W N 0.610 121.889 121.300 -0.034 0.000 3.003 252 W HA 0.377 5.038 4.660 0.001 0.000 0.257 252 W C 2.249 178.755 176.519 -0.021 0.000 1.308 252 W CA 0.984 58.316 57.345 -0.022 0.000 1.529 252 W CB 0.103 29.554 29.460 -0.016 0.000 1.115 252 W HN 0.299 nan 8.180 nan 0.000 0.659 253 A N 0.002 122.913 122.820 0.151 0.000 2.024 253 A HA -0.053 4.268 4.320 0.001 0.000 0.220 253 A C 2.009 179.626 177.584 0.055 0.000 1.164 253 A CA 1.577 53.665 52.037 0.086 0.000 0.643 253 A CB -1.054 17.969 19.000 0.039 0.000 0.806 253 A HN 0.203 nan 8.150 nan 0.000 0.451 254 G N -1.426 107.386 108.800 0.020 0.000 3.562 254 G HA2 0.409 4.369 3.960 0.001 0.000 0.279 254 G HA3 0.409 4.369 3.960 0.001 0.000 0.279 254 G C 0.369 175.266 174.900 -0.005 0.000 1.314 254 G CA 0.695 45.789 45.100 -0.009 0.000 1.189 254 G HN 0.292 nan 8.290 nan 0.000 0.562 255 V N -1.167 118.782 119.914 0.057 0.000 4.290 255 V HA 0.272 4.393 4.120 0.001 0.000 0.159 255 V C 0.328 176.498 176.094 0.127 0.000 1.350 255 V CA 0.466 62.820 62.300 0.090 0.000 1.154 255 V CB 0.228 32.136 31.823 0.141 0.000 1.236 255 V HN 0.235 nan 8.190 nan 0.000 0.608 256 K N 0.000 120.510 120.400 0.184 0.000 2.780 256 K HA 0.000 4.321 4.320 0.001 0.000 0.191 256 K CA 0.000 56.365 56.287 0.130 0.000 0.838 256 K CB 0.000 32.580 32.500 0.134 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543