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 3l49_1_B DATA FIRST_RESID 28 DATA SEQUENCE SLEGKTIGIT AIGTDHDWDL KAYQAQIAEI ERLGGTAIAL DAGRNDQTQV DATA SEQUENCE SQIQTLIAQK PDAIIEQLGN LDVLNPWLQK INDAGIPLFT VDTATPHAIN DATA SEQUENCE NTTSNNYSIG AELALQMVAD LGGKGNVLVF NGFYSVPVcK IRYDQMKYVL DATA SEQUENCE EAFPDVKIIE PELRDVIPNT IQSAYSNVTD MLTKYPNEGD VGAIWAcWDV DATA SEQUENCE PMIGATQALQ AAGRTDIRTY GVDGSPEFVE MVADPESPAG AVAAQQPSEI DATA SEQUENCE GKLAVQNVAR HLAGQEVKPF TFAPAVLITK EN 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.583 174.600 -0.028 0.000 1.055 28 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 28 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 29 L N 2.359 123.565 121.223 -0.029 0.000 3.695 29 L HA 0.378 4.716 4.340 -0.002 0.000 0.349 29 L C -0.054 176.800 176.870 -0.026 0.000 1.304 29 L CA 0.198 55.020 54.840 -0.031 0.000 1.078 29 L CB 0.734 42.767 42.059 -0.043 0.000 1.440 29 L HN 0.475 nan 8.230 nan 0.000 0.620 30 E N -0.126 120.061 120.200 -0.022 0.000 2.384 30 E HA 0.367 4.715 4.350 -0.002 0.000 0.266 30 E C 0.981 177.571 176.600 -0.015 0.000 1.012 30 E CA 0.536 56.925 56.400 -0.019 0.000 0.901 30 E CB 0.522 30.212 29.700 -0.017 0.000 0.967 30 E HN 0.317 nan 8.360 nan 0.000 0.435 31 G N 2.743 111.535 108.800 -0.014 0.000 2.179 31 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 31 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 31 G C -0.009 174.886 174.900 -0.009 0.000 0.977 31 G CA 0.442 45.536 45.100 -0.010 0.000 0.641 31 G HN 0.493 nan 8.290 nan 0.000 0.533 32 K N 0.696 121.089 120.400 -0.013 0.000 2.098 32 K HA 0.672 4.991 4.320 -0.002 0.000 0.258 32 K C -0.430 176.162 176.600 -0.014 0.000 0.973 32 K CA -0.204 56.077 56.287 -0.011 0.000 0.898 32 K CB 1.585 34.077 32.500 -0.014 0.000 1.057 32 K HN 0.098 nan 8.250 nan 0.000 0.447 33 T N 2.735 117.284 114.554 -0.008 0.000 2.847 33 T HA 0.453 4.802 4.350 -0.002 0.000 0.291 33 T C -0.260 174.435 174.700 -0.007 0.000 0.998 33 T CA -0.662 61.432 62.100 -0.010 0.000 0.967 33 T CB 0.621 69.487 68.868 -0.003 0.000 0.954 33 T HN 0.232 nan 8.240 nan 0.000 0.441 34 I N 2.942 123.499 120.570 -0.021 0.000 2.389 34 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 34 I C 0.996 177.102 176.117 -0.019 0.000 0.999 34 I CA -0.755 60.532 61.300 -0.021 0.000 1.129 34 I CB 0.972 38.941 38.000 -0.051 0.000 1.288 34 I HN 0.691 nan 8.210 nan 0.000 0.444 35 G N 6.801 115.603 108.800 0.004 0.000 2.467 35 G HA2 0.611 4.570 3.960 -0.002 0.000 0.257 35 G HA3 0.611 4.570 3.960 -0.002 0.000 0.257 35 G C -0.460 174.447 174.900 0.012 0.000 1.227 35 G CA -0.295 44.812 45.100 0.011 0.000 0.835 35 G HN 0.541 nan 8.290 nan 0.000 0.556 36 I N 0.505 121.083 120.570 0.012 0.000 2.499 36 I HA 0.329 4.498 4.170 -0.002 0.000 0.288 36 I C -0.246 175.928 176.117 0.094 0.000 1.048 36 I CA -0.579 60.739 61.300 0.031 0.000 1.062 36 I CB 2.797 40.764 38.000 -0.054 0.000 1.238 36 I HN 0.476 nan 8.210 nan 0.000 0.426 37 T N 5.453 120.074 114.554 0.110 0.000 2.892 37 T HA 0.772 5.121 4.350 -0.002 0.000 0.311 37 T C -0.677 174.097 174.700 0.123 0.000 1.033 37 T CA -0.362 61.805 62.100 0.111 0.000 0.991 37 T CB 0.633 69.540 68.868 0.064 0.000 0.981 37 T HN 0.657 nan 8.240 nan 0.000 0.457 38 A N 4.459 127.364 122.820 0.141 0.000 2.325 38 A HA 0.702 5.021 4.320 -0.002 0.000 0.333 38 A C 1.188 178.768 177.584 -0.008 0.000 1.155 38 A CA -0.806 51.276 52.037 0.075 0.000 0.814 38 A CB 0.711 19.747 19.000 0.059 0.000 1.206 38 A HN 0.863 nan 8.150 nan 0.000 0.482 39 I N 0.891 121.451 120.570 -0.016 0.000 2.394 39 I HA 0.200 4.369 4.170 -0.002 0.000 0.251 39 I C 0.950 177.029 176.117 -0.063 0.000 1.136 39 I CA 1.834 63.116 61.300 -0.031 0.000 1.425 39 I CB -0.187 37.799 38.000 -0.023 0.000 1.079 39 I HN 0.871 nan 8.210 nan 0.000 0.425 40 G N -2.011 106.724 108.800 -0.108 0.000 2.441 40 G HA2 0.421 4.379 3.960 -0.002 0.000 0.294 40 G HA3 0.421 4.379 3.960 -0.002 0.000 0.294 40 G C -0.417 174.348 174.900 -0.224 0.000 1.393 40 G CA 0.171 45.186 45.100 -0.142 0.000 0.796 40 G HN 0.105 nan 8.290 nan 0.000 0.494 41 T N -2.306 112.111 114.554 -0.228 0.000 3.460 41 T HA 0.235 4.584 4.350 -0.002 0.000 0.304 41 T C 0.804 175.418 174.700 -0.143 0.000 0.991 41 T CA 0.814 62.764 62.100 -0.249 0.000 0.975 41 T CB 0.305 68.966 68.868 -0.345 0.000 1.196 41 T HN 0.634 nan 8.240 nan 0.000 0.490 42 D N 1.566 121.928 120.400 -0.063 0.000 2.371 42 D HA -0.079 4.559 4.640 -0.002 0.000 0.221 42 D C 0.588 176.980 176.300 0.154 0.000 0.986 42 D CA 0.539 54.571 54.000 0.054 0.000 0.899 42 D CB -0.250 40.616 40.800 0.111 0.000 0.902 42 D HN 0.828 nan 8.370 nan 0.000 0.530 43 H N -3.468 115.645 119.070 0.071 0.000 2.977 43 H HA 0.375 4.929 4.556 -0.002 0.000 0.350 43 H C 0.075 175.474 175.328 0.119 0.000 1.238 43 H CA -0.753 55.359 56.048 0.108 0.000 1.124 43 H CB 0.831 30.699 29.762 0.177 0.000 1.866 43 H HN -0.313 nan 8.280 nan 0.000 0.550 44 D N 0.113 120.642 120.400 0.216 0.000 2.126 44 D HA -0.222 4.417 4.640 -0.002 0.000 0.190 44 D C 1.419 177.786 176.300 0.111 0.000 1.001 44 D CA 2.246 56.331 54.000 0.141 0.000 0.841 44 D CB -0.112 40.791 40.800 0.172 0.000 0.949 44 D HN 0.589 nan 8.370 nan 0.000 0.446 45 W N 0.898 122.226 121.300 0.047 0.000 2.354 45 W HA -0.149 4.510 4.660 -0.002 0.000 0.315 45 W C 1.992 178.451 176.519 -0.100 0.000 1.206 45 W CA 1.737 59.087 57.345 0.010 0.000 1.290 45 W CB -0.305 29.219 29.460 0.106 0.000 1.152 45 W HN -0.032 nan 8.180 nan 0.000 0.489 46 D N -0.082 120.359 120.400 0.069 0.000 2.097 46 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 46 D C 2.015 178.267 176.300 -0.079 0.000 0.989 46 D CA 1.712 55.699 54.000 -0.022 0.000 0.827 46 D CB -0.833 39.782 40.800 -0.307 0.000 0.966 46 D HN 0.113 nan 8.370 nan 0.000 0.456 47 L N 0.936 122.091 121.223 -0.113 0.000 2.017 47 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 47 L C 1.811 178.666 176.870 -0.024 0.000 1.073 47 L CA 1.814 56.625 54.840 -0.049 0.000 0.745 47 L CB -0.222 41.812 42.059 -0.043 0.000 0.894 47 L HN -0.123 nan 8.230 nan 0.000 0.432 48 K N -0.811 119.527 120.400 -0.103 0.000 2.147 48 K HA -0.092 4.226 4.320 -0.002 0.000 0.205 48 K C 1.987 178.462 176.600 -0.208 0.000 1.049 48 K CA 1.178 57.374 56.287 -0.151 0.000 0.936 48 K CB -0.259 32.119 32.500 -0.203 0.000 0.722 48 K HN 0.505 nan 8.250 nan 0.000 0.446 49 A N 0.053 122.694 122.820 -0.298 0.000 1.970 49 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 49 A C 1.936 179.473 177.584 -0.079 0.000 1.170 49 A CA 0.766 52.619 52.037 -0.305 0.000 0.645 49 A CB -0.484 18.202 19.000 -0.523 0.000 0.816 49 A HN 0.386 nan 8.150 nan 0.000 0.447 50 Y N 0.310 120.529 120.300 -0.136 0.000 2.184 50 Y HA -0.185 4.363 4.550 -0.002 0.000 0.290 50 Y C 2.574 178.430 175.900 -0.074 0.000 1.129 50 Y CA 2.124 60.177 58.100 -0.078 0.000 1.144 50 Y CB -0.117 38.306 38.460 -0.061 0.000 0.995 50 Y HN 0.366 nan 8.280 nan 0.000 0.513 51 Q N -0.330 119.485 119.800 0.026 0.000 2.119 51 Q HA -0.158 4.181 4.340 -0.002 0.000 0.201 51 Q C 2.428 178.368 176.000 -0.101 0.000 0.972 51 Q CA 1.171 56.942 55.803 -0.052 0.000 0.847 51 Q CB -0.251 28.486 28.738 -0.001 0.000 0.903 51 Q HN 0.605 nan 8.270 nan 0.000 0.433 52 A N 0.781 123.541 122.820 -0.100 0.000 2.015 52 A HA -0.218 4.100 4.320 -0.002 0.000 0.219 52 A C 1.891 179.408 177.584 -0.110 0.000 1.163 52 A CA 1.187 53.162 52.037 -0.102 0.000 0.646 52 A CB -0.256 18.676 19.000 -0.113 0.000 0.806 52 A HN 0.338 nan 8.150 nan 0.000 0.448 53 Q N -0.536 119.182 119.800 -0.135 0.000 2.049 53 Q HA -0.040 4.299 4.340 -0.002 0.000 0.198 53 Q C 2.007 177.910 176.000 -0.161 0.000 0.971 53 Q CA 1.405 57.122 55.803 -0.142 0.000 0.833 53 Q CB -0.276 28.369 28.738 -0.155 0.000 0.896 53 Q HN 0.733 nan 8.270 nan 0.000 0.434 54 I N 0.878 121.320 120.570 -0.214 0.000 2.179 54 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 54 I C 2.491 178.533 176.117 -0.124 0.000 1.088 54 I CA 1.023 62.208 61.300 -0.193 0.000 1.357 54 I CB -0.477 37.380 38.000 -0.239 0.000 1.051 54 I HN 0.149 nan 8.210 nan 0.000 0.409 55 A N 0.399 123.155 122.820 -0.107 0.000 1.908 55 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 55 A C 2.237 179.779 177.584 -0.070 0.000 1.181 55 A CA 2.237 54.228 52.037 -0.077 0.000 0.627 55 A CB -0.572 18.389 19.000 -0.066 0.000 0.818 55 A HN 0.408 nan 8.150 nan 0.000 0.445 56 E N 0.001 120.155 120.200 -0.078 0.000 2.107 56 E HA -0.059 4.289 4.350 -0.002 0.000 0.191 56 E C 1.702 178.259 176.600 -0.071 0.000 0.982 56 E CA 0.952 57.311 56.400 -0.069 0.000 0.809 56 E CB -0.368 29.289 29.700 -0.072 0.000 0.756 56 E HN 0.642 nan 8.360 nan 0.000 0.459 57 I N 1.419 121.939 120.570 -0.083 0.000 2.127 57 I HA -0.289 3.879 4.170 -0.002 0.000 0.241 57 I C 2.208 178.288 176.117 -0.063 0.000 1.075 57 I CA 1.916 63.169 61.300 -0.079 0.000 1.334 57 I CB -0.454 37.492 38.000 -0.089 0.000 1.040 57 I HN 0.260 nan 8.210 nan 0.000 0.405 58 E N 0.802 120.966 120.200 -0.061 0.000 2.358 58 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 58 E C 2.156 178.731 176.600 -0.041 0.000 1.010 58 E CA 0.429 56.800 56.400 -0.048 0.000 0.856 58 E CB -0.359 29.314 29.700 -0.046 0.000 0.795 58 E HN 0.466 nan 8.360 nan 0.000 0.504 59 R N 1.001 121.475 120.500 -0.044 0.000 2.148 59 R HA 0.021 4.360 4.340 -0.002 0.000 0.227 59 R C 1.731 178.010 176.300 -0.035 0.000 1.103 59 R CA 0.628 56.705 56.100 -0.037 0.000 0.983 59 R CB 0.020 30.297 30.300 -0.039 0.000 0.874 59 R HN 0.219 nan 8.270 nan 0.000 0.451 60 L N -0.447 120.752 121.223 -0.039 0.000 2.653 60 L HA 0.263 4.602 4.340 -0.002 0.000 0.231 60 L C 0.892 177.742 176.870 -0.033 0.000 1.153 60 L CA 0.355 55.173 54.840 -0.037 0.000 0.933 60 L CB 0.725 42.758 42.059 -0.043 0.000 1.175 60 L HN 0.451 nan 8.230 nan 0.000 0.473 61 G N -0.033 108.748 108.800 -0.032 0.000 2.143 61 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.249 61 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.249 61 G C 0.534 175.417 174.900 -0.029 0.000 0.981 61 G CA -0.075 45.009 45.100 -0.028 0.000 0.665 61 G HN 0.519 nan 8.290 nan 0.000 0.528 62 G N -0.972 107.807 108.800 -0.035 0.000 2.557 62 G HA2 0.699 4.658 3.960 -0.002 0.000 0.292 62 G HA3 0.699 4.658 3.960 -0.002 0.000 0.292 62 G C 0.251 175.130 174.900 -0.036 0.000 1.237 62 G CA 0.637 45.715 45.100 -0.036 0.000 0.978 62 G HN 1.429 nan 8.290 nan 0.000 0.498 63 T N -2.258 112.275 114.554 -0.034 0.000 2.815 63 T HA 0.635 4.984 4.350 -0.002 0.000 0.289 63 T C -0.177 174.499 174.700 -0.040 0.000 1.000 63 T CA -0.224 61.856 62.100 -0.033 0.000 0.958 63 T CB 1.173 70.027 68.868 -0.023 0.000 0.944 63 T HN 1.022 nan 8.240 nan 0.000 0.442 64 A N 5.277 128.066 122.820 -0.052 0.000 2.269 64 A HA 0.648 4.967 4.320 -0.002 0.000 0.302 64 A C 0.160 177.711 177.584 -0.056 0.000 1.266 64 A CA -0.917 51.079 52.037 -0.068 0.000 0.894 64 A CB -0.044 18.895 19.000 -0.101 0.000 1.147 64 A HN 1.080 nan 8.150 nan 0.000 0.537 65 I N 3.183 123.726 120.570 -0.044 0.000 2.337 65 I HA 0.613 4.781 4.170 -0.002 0.000 0.285 65 I C 0.014 176.117 176.117 -0.024 0.000 1.041 65 I CA -0.404 60.881 61.300 -0.026 0.000 1.199 65 I CB 0.652 38.647 38.000 -0.009 0.000 1.370 65 I HN 0.608 nan 8.210 nan 0.000 0.470 66 A N 8.317 131.121 122.820 -0.026 0.000 2.318 66 A HA 0.786 5.104 4.320 -0.002 0.000 0.324 66 A C -1.154 176.513 177.584 0.138 0.000 1.170 66 A CA -0.587 51.446 52.037 -0.007 0.000 0.810 66 A CB 1.085 19.948 19.000 -0.228 0.000 1.198 66 A HN 0.772 nan 8.150 nan 0.000 0.484 67 L N 2.061 123.400 121.223 0.194 0.000 2.362 67 L HA 0.470 4.809 4.340 -0.002 0.000 0.275 67 L C -1.069 175.895 176.870 0.157 0.000 0.998 67 L CA -0.755 54.176 54.840 0.150 0.000 0.820 67 L CB 2.230 44.331 42.059 0.069 0.000 1.270 67 L HN 0.776 nan 8.230 nan 0.000 0.415 68 D N 2.158 122.581 120.400 0.040 0.000 2.408 68 D HA 0.437 5.075 4.640 -0.002 0.000 0.243 68 D C 0.235 176.491 176.300 -0.074 0.000 1.075 68 D CA -0.472 53.456 54.000 -0.121 0.000 0.832 68 D CB 2.323 42.950 40.800 -0.288 0.000 1.162 68 D HN 0.540 nan 8.370 nan 0.000 0.515 69 A N 2.716 125.494 122.820 -0.070 0.000 2.251 69 A HA 0.440 4.758 4.320 -0.002 0.000 0.209 69 A C 1.581 179.139 177.584 -0.045 0.000 1.187 69 A CA 0.405 52.414 52.037 -0.047 0.000 0.823 69 A CB -0.678 18.300 19.000 -0.037 0.000 0.846 69 A HN 1.177 nan 8.150 nan 0.000 0.486 70 G N 0.067 108.831 108.800 -0.061 0.000 2.356 70 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.296 70 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.296 70 G C 0.505 175.395 174.900 -0.016 0.000 1.022 70 G CA 0.405 45.480 45.100 -0.042 0.000 0.961 70 G HN 0.618 nan 8.290 nan 0.000 0.510 71 R N -1.883 118.607 120.500 -0.016 0.000 3.770 71 R HA -0.186 4.152 4.340 -0.002 0.000 0.305 71 R C 0.152 176.465 176.300 0.021 0.000 1.184 71 R CA 1.310 57.418 56.100 0.013 0.000 0.823 71 R CB -2.141 28.184 30.300 0.042 0.000 1.285 71 R HN 0.766 nan 8.270 nan 0.000 0.499 72 N N 1.013 119.715 118.700 0.003 0.000 2.417 72 N HA 0.103 4.841 4.740 -0.002 0.000 0.274 72 N C 0.368 175.874 175.510 -0.005 0.000 0.987 72 N CA -0.363 52.688 53.050 0.003 0.000 0.912 72 N CB 1.065 39.548 38.487 -0.007 0.000 1.177 72 N HN -0.110 nan 8.380 nan 0.000 0.490 73 D N 2.032 122.435 120.400 0.005 0.000 2.144 73 D HA -0.156 4.483 4.640 -0.002 0.000 0.200 73 D C 1.218 177.504 176.300 -0.024 0.000 0.978 73 D CA 1.318 55.320 54.000 0.004 0.000 0.833 73 D CB 0.364 41.179 40.800 0.025 0.000 0.961 73 D HN 0.577 nan 8.370 nan 0.000 0.470 74 Q N 0.396 120.179 119.800 -0.027 0.000 2.123 74 Q HA -0.054 4.285 4.340 -0.002 0.000 0.199 74 Q C 1.952 177.897 176.000 -0.091 0.000 0.966 74 Q CA 1.279 57.049 55.803 -0.055 0.000 0.845 74 Q CB -0.429 28.290 28.738 -0.031 0.000 0.907 74 Q HN 0.128 nan 8.270 nan 0.000 0.439 75 T N 0.209 114.723 114.554 -0.066 0.000 2.708 75 T HA -0.230 4.118 4.350 -0.002 0.000 0.266 75 T C 1.592 176.236 174.700 -0.093 0.000 1.037 75 T CA 1.567 63.624 62.100 -0.072 0.000 1.146 75 T CB -0.270 68.570 68.868 -0.046 0.000 0.865 75 T HN 0.459 nan 8.240 nan 0.000 0.435 76 Q N 0.475 120.228 119.800 -0.079 0.000 2.096 76 Q HA -0.133 4.206 4.340 -0.002 0.000 0.204 76 Q C 2.287 178.198 176.000 -0.149 0.000 0.982 76 Q CA 1.435 57.191 55.803 -0.078 0.000 0.850 76 Q CB -0.348 28.367 28.738 -0.039 0.000 0.901 76 Q HN 0.335 nan 8.270 nan 0.000 0.422 77 V N 0.829 120.604 119.914 -0.232 0.000 2.287 77 V HA -0.317 3.801 4.120 -0.002 0.000 0.248 77 V C 2.474 178.229 176.094 -0.565 0.000 1.053 77 V CA 2.139 64.131 62.300 -0.515 0.000 1.027 77 V CB -0.816 30.660 31.823 -0.580 0.000 0.646 77 V HN 0.651 nan 8.190 nan 0.000 0.447 78 S N -0.648 114.830 115.700 -0.369 0.000 2.387 78 S HA -0.244 4.225 4.470 -0.002 0.000 0.226 78 S C 1.869 176.356 174.600 -0.189 0.000 1.026 78 S CA 1.288 59.317 58.200 -0.286 0.000 0.972 78 S CB -0.474 62.614 63.200 -0.186 0.000 0.814 78 S HN 0.684 nan 8.310 nan 0.000 0.477 79 Q N 0.720 120.436 119.800 -0.140 0.000 2.170 79 Q HA 0.051 4.389 4.340 -0.002 0.000 0.203 79 Q C 2.154 178.113 176.000 -0.068 0.000 0.976 79 Q CA 1.438 57.193 55.803 -0.080 0.000 0.858 79 Q CB -0.471 28.237 28.738 -0.049 0.000 0.907 79 Q HN 0.605 nan 8.270 nan 0.000 0.433 80 I N 0.679 121.189 120.570 -0.100 0.000 2.226 80 I HA -0.313 3.855 4.170 -0.002 0.000 0.245 80 I C 2.241 178.336 176.117 -0.037 0.000 1.100 80 I CA 1.308 62.578 61.300 -0.050 0.000 1.374 80 I CB -0.128 37.851 38.000 -0.035 0.000 1.057 80 I HN 0.253 nan 8.210 nan 0.000 0.413 81 Q N -0.229 119.504 119.800 -0.111 0.000 2.124 81 Q HA -0.170 4.168 4.340 -0.002 0.000 0.202 81 Q C 2.161 178.146 176.000 -0.025 0.000 0.977 81 Q CA 1.961 57.729 55.803 -0.059 0.000 0.850 81 Q CB -0.225 28.428 28.738 -0.141 0.000 0.901 81 Q HN 0.470 nan 8.270 nan 0.000 0.429 82 T N 1.190 115.719 114.554 -0.042 0.000 2.777 82 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 82 T C 1.799 176.498 174.700 -0.002 0.000 1.040 82 T CA 0.819 62.906 62.100 -0.021 0.000 1.141 82 T CB -0.123 68.729 68.868 -0.027 0.000 0.868 82 T HN 0.175 nan 8.240 nan 0.000 0.444 83 L N 0.144 121.369 121.223 0.002 0.000 2.093 83 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 83 L C 2.377 179.263 176.870 0.027 0.000 1.085 83 L CA 0.988 55.838 54.840 0.017 0.000 0.755 83 L CB -0.481 41.592 42.059 0.024 0.000 0.904 83 L HN 0.268 nan 8.230 nan 0.000 0.435 84 I N -0.112 120.478 120.570 0.033 0.000 2.179 84 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 84 I C 2.730 178.869 176.117 0.036 0.000 1.088 84 I CA 1.217 62.544 61.300 0.045 0.000 1.357 84 I CB -0.388 37.652 38.000 0.066 0.000 1.051 84 I HN 0.191 nan 8.210 nan 0.000 0.409 85 A N -0.077 122.761 122.820 0.029 0.000 2.019 85 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 85 A C 2.165 179.760 177.584 0.020 0.000 1.164 85 A CA 1.421 53.473 52.037 0.024 0.000 0.644 85 A CB -0.473 18.538 19.000 0.018 0.000 0.805 85 A HN 0.534 nan 8.150 nan 0.000 0.449 86 Q N -1.109 118.702 119.800 0.018 0.000 2.398 86 Q HA 0.054 4.392 4.340 -0.002 0.000 0.204 86 Q C -0.509 175.503 176.000 0.019 0.000 0.932 86 Q CA 0.234 56.047 55.803 0.016 0.000 0.916 86 Q CB 0.056 28.802 28.738 0.013 0.000 1.024 86 Q HN 0.571 nan 8.270 nan 0.000 0.504 87 K N 1.491 121.906 120.400 0.025 0.000 4.405 87 K HA -0.149 4.169 4.320 -0.002 0.000 0.287 87 K C -2.497 174.120 176.600 0.029 0.000 0.905 87 K CA 0.087 56.392 56.287 0.029 0.000 0.867 87 K CB -0.933 31.583 32.500 0.027 0.000 1.652 87 K HN 0.305 nan 8.250 nan 0.000 0.435 88 P HA 0.065 nan 4.420 nan 0.000 0.277 88 P C 0.120 177.445 177.300 0.041 0.000 1.271 88 P CA -0.289 62.828 63.100 0.030 0.000 0.795 88 P CB 0.640 32.357 31.700 0.027 0.000 1.101 89 D N -0.833 119.590 120.400 0.039 0.000 2.178 89 D HA 0.058 4.697 4.640 -0.002 0.000 0.202 89 D C 0.682 177.035 176.300 0.088 0.000 0.974 89 D CA 1.349 55.382 54.000 0.054 0.000 0.841 89 D CB 0.313 41.136 40.800 0.038 0.000 0.953 89 D HN 0.480 nan 8.370 nan 0.000 0.478 90 A N -0.174 122.694 122.820 0.080 0.000 2.610 90 A HA 0.641 4.960 4.320 -0.002 0.000 0.291 90 A C -1.525 176.117 177.584 0.097 0.000 1.086 90 A CA -0.597 51.515 52.037 0.124 0.000 0.677 90 A CB 1.401 20.490 19.000 0.148 0.000 1.278 90 A HN 0.011 nan 8.150 nan 0.000 0.414 91 I N 1.152 121.804 120.570 0.136 0.000 2.466 91 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 91 I C -0.999 175.209 176.117 0.151 0.000 1.026 91 I CA -0.372 60.994 61.300 0.109 0.000 1.078 91 I CB 1.804 39.858 38.000 0.091 0.000 1.249 91 I HN 0.492 nan 8.210 nan 0.000 0.429 92 I N 5.498 126.133 120.570 0.108 0.000 2.336 92 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 92 I C 0.083 176.268 176.117 0.113 0.000 0.991 92 I CA -0.468 60.909 61.300 0.128 0.000 1.227 92 I CB 1.251 39.296 38.000 0.075 0.000 1.366 92 I HN 0.496 nan 8.210 nan 0.000 0.466 93 E N 6.963 127.238 120.200 0.126 0.000 2.166 93 E HA 0.277 4.625 4.350 -0.002 0.000 0.275 93 E C -1.391 175.281 176.600 0.119 0.000 0.941 93 E CA -0.613 55.854 56.400 0.111 0.000 0.784 93 E CB 2.034 31.794 29.700 0.101 0.000 1.115 93 E HN 0.628 nan 8.360 nan 0.000 0.399 94 Q N 5.432 125.303 119.800 0.118 0.000 2.325 94 Q HA 0.418 4.757 4.340 -0.002 0.000 0.270 94 Q C -0.144 175.911 176.000 0.092 0.000 1.020 94 Q CA -0.473 55.410 55.803 0.132 0.000 0.785 94 Q CB 0.753 29.594 28.738 0.171 0.000 1.259 94 Q HN 0.745 nan 8.270 nan 0.000 0.452 95 L N 2.198 123.464 121.223 0.072 0.000 7.194 95 L HA -0.345 3.994 4.340 -0.002 0.000 0.162 95 L C 0.682 177.548 176.870 -0.005 0.000 1.215 95 L CA 1.497 56.337 54.840 -0.001 0.000 1.466 95 L CB -1.450 40.578 42.059 -0.052 0.000 2.669 95 L HN 1.097 nan 8.230 nan 0.000 1.094 96 G N -0.794 107.982 108.800 -0.039 0.000 2.655 96 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.680 96 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.680 96 G C -0.883 174.025 174.900 0.015 0.000 1.302 96 G CA 0.052 45.149 45.100 -0.005 0.000 0.872 96 G HN 1.038 nan 8.290 nan 0.000 0.540 97 N N 0.707 119.431 118.700 0.040 0.000 2.439 97 N HA 0.219 4.958 4.740 -0.002 0.000 0.243 97 N C 1.771 177.313 175.510 0.053 0.000 1.088 97 N CA -0.227 52.852 53.050 0.049 0.000 0.940 97 N CB 0.837 39.360 38.487 0.059 0.000 1.180 97 N HN 0.568 nan 8.380 nan 0.000 0.505 98 L N 2.875 124.122 121.223 0.040 0.000 2.079 98 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 98 L C 1.131 178.041 176.870 0.067 0.000 1.081 98 L CA 1.427 56.299 54.840 0.053 0.000 0.752 98 L CB 0.004 42.081 42.059 0.028 0.000 0.896 98 L HN 0.538 nan 8.230 nan 0.000 0.433 99 D N -0.586 119.845 120.400 0.053 0.000 2.104 99 D HA -0.180 4.458 4.640 -0.002 0.000 0.194 99 D C 2.165 178.510 176.300 0.074 0.000 0.994 99 D CA 1.517 55.550 54.000 0.055 0.000 0.830 99 D CB -0.178 40.649 40.800 0.045 0.000 0.959 99 D HN 0.251 nan 8.370 nan 0.000 0.452 100 V N 1.195 121.162 119.914 0.087 0.000 2.548 100 V HA -0.153 3.966 4.120 -0.002 0.000 0.249 100 V C 2.593 178.803 176.094 0.193 0.000 1.055 100 V CA 0.917 63.292 62.300 0.125 0.000 1.065 100 V CB -0.353 31.532 31.823 0.103 0.000 0.681 100 V HN 0.172 nan 8.190 nan 0.000 0.462 101 L N -0.306 121.014 121.223 0.161 0.000 2.179 101 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 101 L C 2.501 179.476 176.870 0.175 0.000 1.096 101 L CA 0.817 55.777 54.840 0.199 0.000 0.779 101 L CB -0.750 41.390 42.059 0.134 0.000 0.922 101 L HN 0.345 nan 8.230 nan 0.000 0.443 102 N N 0.579 119.346 118.700 0.111 0.000 2.073 102 N HA -0.207 4.532 4.740 -0.002 0.000 0.199 102 N C -0.750 174.695 175.510 -0.108 0.000 1.023 102 N CA 1.988 55.077 53.050 0.065 0.000 0.880 102 N CB -1.456 37.101 38.487 0.116 0.000 1.052 102 N HN 0.256 nan 8.380 nan 0.000 0.449 103 P HA -0.072 nan 4.420 nan 0.000 0.220 103 P C 0.912 177.882 177.300 -0.551 0.000 1.148 103 P CA 1.164 64.001 63.100 -0.437 0.000 0.803 103 P CB -0.304 31.014 31.700 -0.637 0.000 0.782 104 W N -0.930 120.323 121.300 -0.080 0.000 2.523 104 W HA 0.149 4.808 4.660 -0.002 0.000 0.278 104 W C 2.089 178.544 176.519 -0.107 0.000 1.236 104 W CA -0.009 57.294 57.345 -0.070 0.000 1.306 104 W CB -1.037 28.402 29.460 -0.035 0.000 1.101 104 W HN -0.182 nan 8.180 nan 0.000 0.577 105 L N 0.302 121.530 121.223 0.007 0.000 2.083 105 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 105 L C 2.644 179.309 176.870 -0.342 0.000 1.083 105 L CA 1.300 56.063 54.840 -0.127 0.000 0.752 105 L CB -0.942 41.046 42.059 -0.119 0.000 0.899 105 L HN -0.000 nan 8.230 nan 0.000 0.433 106 Q N 0.994 120.459 119.800 -0.559 0.000 2.096 106 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 106 Q C 2.066 177.954 176.000 -0.187 0.000 0.982 106 Q CA 1.783 57.322 55.803 -0.440 0.000 0.850 106 Q CB -0.067 28.453 28.738 -0.363 0.000 0.901 106 Q HN 0.296 nan 8.270 nan 0.000 0.422 107 K N -0.441 119.876 120.400 -0.137 0.000 2.211 107 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 107 K C 1.960 178.568 176.600 0.013 0.000 1.050 107 K CA 1.089 57.351 56.287 -0.041 0.000 0.945 107 K CB -0.105 32.402 32.500 0.012 0.000 0.732 107 K HN 0.282 nan 8.250 nan 0.000 0.451 108 I N 1.583 122.163 120.570 0.017 0.000 2.226 108 I HA -0.312 3.856 4.170 -0.002 0.000 0.245 108 I C 1.655 177.783 176.117 0.018 0.000 1.100 108 I CA 1.056 62.375 61.300 0.032 0.000 1.374 108 I CB -0.299 37.725 38.000 0.040 0.000 1.057 108 I HN 0.201 nan 8.210 nan 0.000 0.413 109 N N 0.660 119.356 118.700 -0.006 0.000 2.270 109 N HA -0.143 4.595 4.740 -0.002 0.000 0.181 109 N C 1.346 176.859 175.510 0.006 0.000 1.016 109 N CA 1.141 54.194 53.050 0.004 0.000 0.870 109 N CB -0.430 38.062 38.487 0.008 0.000 0.979 109 N HN 0.327 nan 8.380 nan 0.000 0.431 110 D N 1.032 121.428 120.400 -0.007 0.000 2.218 110 D HA -0.059 4.580 4.640 -0.002 0.000 0.204 110 D C 1.443 177.749 176.300 0.011 0.000 0.976 110 D CA 0.668 54.666 54.000 -0.004 0.000 0.853 110 D CB -0.095 40.693 40.800 -0.019 0.000 0.939 110 D HN 0.258 nan 8.370 nan 0.000 0.481 111 A N -0.383 122.449 122.820 0.020 0.000 2.218 111 A HA 0.415 4.734 4.320 -0.002 0.000 0.209 111 A C 1.732 179.335 177.584 0.032 0.000 1.168 111 A CA 0.920 52.974 52.037 0.029 0.000 0.804 111 A CB -0.134 18.890 19.000 0.039 0.000 0.834 111 A HN 0.218 nan 8.150 nan 0.000 0.482 112 G N -0.646 108.173 108.800 0.031 0.000 2.147 112 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 112 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 112 G C -0.040 174.892 174.900 0.052 0.000 1.005 112 G CA 0.375 45.498 45.100 0.038 0.000 0.713 112 G HN 0.502 nan 8.290 nan 0.000 0.515 113 I N 1.188 121.790 120.570 0.053 0.000 2.321 113 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 113 I C -1.977 174.184 176.117 0.074 0.000 0.998 113 I CA -2.554 58.788 61.300 0.070 0.000 1.227 113 I CB 1.587 39.627 38.000 0.066 0.000 1.368 113 I HN -0.185 nan 8.210 nan 0.000 0.466 114 P HA -0.030 nan 4.420 nan 0.000 0.258 114 P C -0.748 176.606 177.300 0.090 0.000 1.187 114 P CA -0.050 63.100 63.100 0.084 0.000 0.767 114 P CB 0.263 32.103 31.700 0.233 0.000 0.770 115 L N 5.881 127.072 121.223 -0.054 0.000 2.295 115 L HA 0.572 4.910 4.340 -0.002 0.000 0.285 115 L C -1.055 175.690 176.870 -0.209 0.000 1.035 115 L CA -0.173 54.658 54.840 -0.015 0.000 0.806 115 L CB 0.062 42.117 42.059 -0.006 0.000 1.214 115 L HN 0.138 nan 8.230 nan 0.000 0.426 116 F N 1.687 121.630 119.950 -0.010 0.000 2.579 116 F HA 0.776 5.302 4.527 -0.002 0.000 0.324 116 F C 0.225 176.044 175.800 0.031 0.000 1.058 116 F CA -0.371 57.627 58.000 -0.004 0.000 0.944 116 F CB 2.499 41.490 39.000 -0.015 0.000 1.245 116 F HN 0.566 nan 8.300 nan 0.000 0.477 117 T N -0.897 113.788 114.554 0.218 0.000 2.906 117 T HA 0.628 4.977 4.350 -0.002 0.000 0.295 117 T C -1.392 173.416 174.700 0.179 0.000 1.061 117 T CA -0.927 61.273 62.100 0.166 0.000 1.000 117 T CB 1.563 70.502 68.868 0.118 0.000 1.103 117 T HN 0.634 nan 8.240 nan 0.000 0.486 118 V N 1.596 121.610 119.914 0.168 0.000 2.384 118 V HA 0.511 4.630 4.120 -0.002 0.000 0.287 118 V C 0.069 176.277 176.094 0.190 0.000 1.020 118 V CA 0.051 62.469 62.300 0.195 0.000 0.850 118 V CB 0.255 32.198 31.823 0.199 0.000 0.987 118 V HN 1.019 nan 8.190 nan 0.000 0.436 119 D N 2.758 123.269 120.400 0.185 0.000 2.382 119 D HA -0.176 4.463 4.640 -0.002 0.000 0.163 119 D C 0.736 177.066 176.300 0.049 0.000 1.469 119 D CA 2.372 56.432 54.000 0.100 0.000 1.338 119 D CB -1.281 39.534 40.800 0.025 0.000 1.241 119 D HN 0.803 nan 8.370 nan 0.000 0.441 120 T N 0.877 115.471 114.554 0.066 0.000 2.987 120 T HA 0.522 4.871 4.350 -0.002 0.000 0.288 120 T C 0.447 175.179 174.700 0.053 0.000 0.981 120 T CA 0.354 62.481 62.100 0.046 0.000 1.031 120 T CB 0.654 69.557 68.868 0.059 0.000 0.976 120 T HN 0.379 nan 8.240 nan 0.000 0.612 121 A N 3.605 126.445 122.820 0.035 0.000 2.476 121 A HA 0.499 4.818 4.320 -0.002 0.000 0.275 121 A C 0.775 178.371 177.584 0.020 0.000 1.133 121 A CA -0.210 51.850 52.037 0.038 0.000 0.797 121 A CB -0.019 18.999 19.000 0.030 0.000 1.081 121 A HN 0.649 nan 8.150 nan 0.000 0.510 122 T N 3.042 117.606 114.554 0.017 0.000 2.956 122 T HA 0.554 4.903 4.350 -0.002 0.000 0.312 122 T C -2.320 172.338 174.700 -0.070 0.000 1.151 122 T CA -1.112 60.975 62.100 -0.021 0.000 1.024 122 T CB 1.589 70.485 68.868 0.047 0.000 1.140 122 T HN 0.216 nan 8.240 nan 0.000 0.473 123 P HA -0.082 nan 4.420 nan 0.000 0.218 123 P C 1.148 178.335 177.300 -0.187 0.000 1.146 123 P CA 1.044 64.025 63.100 -0.199 0.000 0.813 123 P CB 0.037 31.566 31.700 -0.285 0.000 0.778 124 H N -1.024 118.030 119.070 -0.027 0.000 2.495 124 H HA 0.191 4.746 4.556 -0.002 0.000 0.287 124 H C 1.010 176.295 175.328 -0.071 0.000 1.033 124 H CA 0.591 56.617 56.048 -0.037 0.000 1.307 124 H CB -0.455 29.297 29.762 -0.017 0.000 1.401 124 H HN 0.099 nan 8.280 nan 0.000 0.555 125 A N 0.573 123.399 122.820 0.010 0.000 2.304 125 A HA 0.349 4.668 4.320 -0.002 0.000 0.301 125 A C 1.348 178.805 177.584 -0.212 0.000 1.132 125 A CA -0.524 51.451 52.037 -0.104 0.000 0.819 125 A CB 0.552 19.517 19.000 -0.057 0.000 1.094 125 A HN 0.134 nan 8.150 nan 0.000 0.492 126 I N 0.630 120.928 120.570 -0.452 0.000 2.333 126 I HA -0.029 4.139 4.170 -0.002 0.000 0.246 126 I C 0.959 176.843 176.117 -0.389 0.000 1.106 126 I CA 0.841 61.832 61.300 -0.515 0.000 1.411 126 I CB 0.073 37.527 38.000 -0.910 0.000 1.082 126 I HN 0.737 nan 8.210 nan 0.000 0.420 127 N N 0.860 119.302 118.700 -0.430 0.000 2.264 127 N HA 0.139 4.878 4.740 -0.002 0.000 0.288 127 N C -1.691 173.852 175.510 0.054 0.000 1.094 127 N CA -0.382 52.617 53.050 -0.084 0.000 0.817 127 N CB 2.055 40.605 38.487 0.105 0.000 1.604 127 N HN -0.088 nan 8.380 nan 0.000 0.473 128 N N 1.063 119.836 118.700 0.122 0.000 2.443 128 N HA 0.356 5.095 4.740 -0.002 0.000 0.269 128 N C -1.550 174.089 175.510 0.214 0.000 0.985 128 N CA -0.082 53.069 53.050 0.168 0.000 0.921 128 N CB 1.205 39.784 38.487 0.154 0.000 1.195 128 N HN 0.303 nan 8.380 nan 0.000 0.492 129 T N 2.209 116.893 114.554 0.217 0.000 2.767 129 T HA 0.557 4.906 4.350 -0.002 0.000 0.288 129 T C -0.113 174.749 174.700 0.270 0.000 0.963 129 T CA -0.260 61.979 62.100 0.231 0.000 1.019 129 T CB 1.218 70.195 68.868 0.182 0.000 0.923 129 T HN 0.569 nan 8.240 nan 0.000 0.468 130 T N 1.356 116.117 114.554 0.345 0.000 2.649 130 T HA 0.535 4.884 4.350 -0.002 0.000 0.305 130 T C -1.044 173.882 174.700 0.376 0.000 1.409 130 T CA -0.558 61.749 62.100 0.346 0.000 1.021 130 T CB 0.973 70.016 68.868 0.291 0.000 1.726 130 T HN 0.464 nan 8.240 nan 0.000 0.475 131 S N 1.446 117.270 115.700 0.207 0.000 2.718 131 S HA 0.531 5.000 4.470 -0.002 0.000 0.300 131 S C -0.377 173.979 174.600 -0.407 0.000 1.117 131 S CA -0.735 57.472 58.200 0.012 0.000 1.002 131 S CB 1.081 64.296 63.200 0.025 0.000 1.092 131 S HN 0.685 nan 8.310 nan 0.000 0.542 132 N N 2.100 120.319 118.700 -0.802 0.000 2.466 132 N HA 0.098 4.837 4.740 -0.002 0.000 0.263 132 N C 0.161 175.440 175.510 -0.385 0.000 1.178 132 N CA 0.045 52.514 53.050 -0.970 0.000 0.983 132 N CB -0.441 37.538 38.487 -0.848 0.000 1.331 132 N HN 0.419 nan 8.380 nan 0.000 0.500 133 N N 2.371 120.855 118.700 -0.360 0.000 2.457 133 N HA -0.082 4.657 4.740 -0.002 0.000 0.180 133 N C 0.719 176.063 175.510 -0.277 0.000 1.050 133 N CA 0.560 53.432 53.050 -0.295 0.000 0.906 133 N CB 0.086 38.383 38.487 -0.317 0.000 0.968 133 N HN 0.577 nan 8.380 nan 0.000 0.445 134 Y N 1.309 121.553 120.300 -0.092 0.000 2.133 134 Y HA -0.043 4.506 4.550 -0.002 0.000 0.287 134 Y C 2.741 178.623 175.900 -0.029 0.000 1.134 134 Y CA 0.914 58.986 58.100 -0.047 0.000 1.133 134 Y CB -0.505 37.923 38.460 -0.054 0.000 0.987 134 Y HN -0.037 nan 8.280 nan 0.000 0.502 135 S N 0.370 116.129 115.700 0.098 0.000 2.356 135 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 135 S C 2.064 176.688 174.600 0.041 0.000 1.032 135 S CA 1.421 59.652 58.200 0.053 0.000 1.005 135 S CB -0.593 62.613 63.200 0.011 0.000 0.867 135 S HN 0.306 nan 8.310 nan 0.000 0.449 136 I N 1.379 121.951 120.570 0.005 0.000 2.091 136 I HA -0.228 3.941 4.170 -0.002 0.000 0.239 136 I C 2.729 178.892 176.117 0.076 0.000 1.061 136 I CA 1.438 62.754 61.300 0.027 0.000 1.317 136 I CB -0.957 37.037 38.000 -0.010 0.000 1.031 136 I HN 0.399 nan 8.210 nan 0.000 0.401 137 G N 0.105 108.951 108.800 0.077 0.000 2.446 137 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 137 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 137 G C 1.806 176.788 174.900 0.135 0.000 1.168 137 G CA 0.961 46.148 45.100 0.146 0.000 0.771 137 G HN 0.530 nan 8.290 nan 0.000 0.551 138 A N 0.876 123.762 122.820 0.109 0.000 1.845 138 A HA -0.027 4.291 4.320 -0.002 0.000 0.215 138 A C 2.172 179.805 177.584 0.082 0.000 1.195 138 A CA 1.960 54.058 52.037 0.101 0.000 0.616 138 A CB -0.527 18.542 19.000 0.115 0.000 0.832 138 A HN 0.435 nan 8.150 nan 0.000 0.443 139 E N -0.853 119.395 120.200 0.081 0.000 2.118 139 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 139 E C 1.921 178.566 176.600 0.075 0.000 0.992 139 E CA 1.174 57.616 56.400 0.070 0.000 0.804 139 E CB -0.224 29.517 29.700 0.068 0.000 0.741 139 E HN 0.494 nan 8.360 nan 0.000 0.458 140 L N 0.592 121.881 121.223 0.110 0.000 2.056 140 L HA -0.091 4.247 4.340 -0.002 0.000 0.207 140 L C 2.177 179.087 176.870 0.068 0.000 1.078 140 L CA 1.814 56.744 54.840 0.149 0.000 0.749 140 L CB -0.389 41.815 42.059 0.241 0.000 0.901 140 L HN 0.030 nan 8.230 nan 0.000 0.433 141 A N -0.869 121.981 122.820 0.051 0.000 1.930 141 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 141 A C 2.211 179.703 177.584 -0.154 0.000 1.175 141 A CA 1.642 53.625 52.037 -0.090 0.000 0.627 141 A CB -0.765 18.165 19.000 -0.116 0.000 0.815 141 A HN 0.470 nan 8.150 nan 0.000 0.443 142 L N -1.086 120.091 121.223 -0.077 0.000 2.093 142 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 142 L C 2.772 179.572 176.870 -0.117 0.000 1.085 142 L CA 1.526 56.312 54.840 -0.090 0.000 0.755 142 L CB -0.322 41.737 42.059 0.001 0.000 0.904 142 L HN 0.435 nan 8.230 nan 0.000 0.435 143 Q N 0.137 119.894 119.800 -0.072 0.000 2.119 143 Q HA -0.239 4.100 4.340 -0.002 0.000 0.201 143 Q C 2.212 178.125 176.000 -0.145 0.000 0.972 143 Q CA 1.775 57.554 55.803 -0.040 0.000 0.847 143 Q CB -0.240 28.541 28.738 0.071 0.000 0.903 143 Q HN 0.421 nan 8.270 nan 0.000 0.433 144 M N -1.127 118.238 119.600 -0.391 0.000 2.117 144 M HA -0.142 4.337 4.480 -0.002 0.000 0.262 144 M C 1.912 177.989 176.300 -0.373 0.000 1.065 144 M CA 1.640 56.522 55.300 -0.696 0.000 1.114 144 M CB -0.158 31.898 32.600 -0.907 0.000 1.361 144 M HN 0.223 nan 8.290 nan 0.000 0.408 145 V N 0.280 119.972 119.914 -0.370 0.000 2.591 145 V HA -0.078 4.041 4.120 -0.002 0.000 0.249 145 V C 2.280 178.166 176.094 -0.346 0.000 1.053 145 V CA 1.723 63.755 62.300 -0.446 0.000 1.068 145 V CB -0.567 30.769 31.823 -0.812 0.000 0.689 145 V HN 0.576 nan 8.190 nan 0.000 0.462 146 A N -0.420 122.253 122.820 -0.244 0.000 1.969 146 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 146 A C 1.894 179.435 177.584 -0.072 0.000 1.169 146 A CA 1.900 53.859 52.037 -0.129 0.000 0.635 146 A CB -0.619 18.340 19.000 -0.069 0.000 0.810 146 A HN 0.602 nan 8.150 nan 0.000 0.445 147 D N 0.030 120.400 120.400 -0.050 0.000 2.117 147 D HA -0.068 4.570 4.640 -0.002 0.000 0.198 147 D C 1.765 178.063 176.300 -0.004 0.000 0.982 147 D CA 0.823 54.833 54.000 0.017 0.000 0.828 147 D CB -0.294 40.581 40.800 0.126 0.000 0.967 147 D HN 0.422 nan 8.370 nan 0.000 0.464 148 L N -0.240 120.951 121.223 -0.053 0.000 2.465 148 L HA 0.040 4.379 4.340 -0.002 0.000 0.224 148 L C 1.359 178.195 176.870 -0.057 0.000 1.145 148 L CA 0.602 55.409 54.840 -0.055 0.000 0.834 148 L CB -0.343 41.657 42.059 -0.099 0.000 0.944 148 L HN 0.163 nan 8.230 nan 0.000 0.451 149 G N -0.306 108.455 108.800 -0.066 0.000 2.176 149 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.252 149 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.252 149 G C 0.948 175.818 174.900 -0.049 0.000 1.024 149 G CA 0.284 45.357 45.100 -0.045 0.000 0.755 149 G HN 0.659 nan 8.290 nan 0.000 0.507 150 G N -1.047 107.683 108.800 -0.116 0.000 2.184 150 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.264 150 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.264 150 G C 0.236 175.119 174.900 -0.029 0.000 0.975 150 G CA 1.494 46.542 45.100 -0.086 0.000 0.642 150 G HN 1.593 nan 8.290 nan 0.000 0.536 151 K N -0.012 120.363 120.400 -0.042 0.000 2.541 151 K HA 0.614 4.933 4.320 -0.002 0.000 0.250 151 K C -0.154 176.422 176.600 -0.039 0.000 0.950 151 K CA 0.018 56.290 56.287 -0.026 0.000 0.805 151 K CB 1.405 33.900 32.500 -0.008 0.000 1.166 151 K HN 1.267 nan 8.250 nan 0.000 0.430 152 G N 2.276 111.049 108.800 -0.044 0.000 2.340 152 G HA2 0.082 4.041 3.960 -0.002 0.000 0.300 152 G HA3 0.082 4.041 3.960 -0.002 0.000 0.300 152 G C -1.918 172.949 174.900 -0.054 0.000 1.488 152 G CA -0.954 44.120 45.100 -0.043 0.000 0.878 152 G HN 0.521 nan 8.290 nan 0.000 0.618 153 N N -0.484 118.183 118.700 -0.055 0.000 2.456 153 N HA 0.577 5.316 4.740 -0.002 0.000 0.288 153 N C -0.552 174.926 175.510 -0.053 0.000 1.059 153 N CA -0.281 52.724 53.050 -0.075 0.000 0.946 153 N CB 2.326 40.743 38.487 -0.116 0.000 1.150 153 N HN 0.343 nan 8.380 nan 0.000 0.479 154 V N 2.513 122.395 119.914 -0.054 0.000 2.448 154 V HA 0.304 4.422 4.120 -0.002 0.000 0.295 154 V C -0.101 175.998 176.094 0.008 0.000 1.025 154 V CA -0.883 61.414 62.300 -0.005 0.000 0.859 154 V CB 1.816 33.619 31.823 -0.033 0.000 0.988 154 V HN 0.443 nan 8.190 nan 0.000 0.431 155 L N 6.408 127.674 121.223 0.071 0.000 2.276 155 L HA 0.611 4.949 4.340 -0.002 0.000 0.286 155 L C -0.387 176.594 176.870 0.186 0.000 1.061 155 L CA 0.382 55.265 54.840 0.072 0.000 0.807 155 L CB 1.412 43.520 42.059 0.080 0.000 1.177 155 L HN 0.462 nan 8.230 nan 0.000 0.429 156 V N 6.082 126.069 119.914 0.123 0.000 2.448 156 V HA 0.399 4.517 4.120 -0.002 0.000 0.295 156 V C -0.629 175.585 176.094 0.200 0.000 1.025 156 V CA -0.402 62.087 62.300 0.315 0.000 0.859 156 V CB 1.474 33.451 31.823 0.256 0.000 0.988 156 V HN 0.484 nan 8.190 nan 0.000 0.431 157 F N 3.812 123.967 119.950 0.340 0.000 2.371 157 F HA 0.451 4.976 4.527 -0.002 0.000 0.363 157 F C 0.601 176.587 175.800 0.310 0.000 1.122 157 F CA -0.326 57.815 58.000 0.235 0.000 1.129 157 F CB 0.983 40.066 39.000 0.139 0.000 1.173 157 F HN 0.475 nan 8.300 nan 0.000 0.489 158 N N 1.980 120.860 118.700 0.300 0.000 2.791 158 N HA 0.268 5.006 4.740 -0.002 0.000 0.265 158 N C 0.581 176.131 175.510 0.068 0.000 1.580 158 N CA -0.112 53.057 53.050 0.199 0.000 0.809 158 N CB 0.695 39.148 38.487 -0.056 0.000 1.178 158 N HN 0.626 nan 8.380 nan 0.000 0.499 159 G N -0.529 108.336 108.800 0.108 0.000 3.126 159 G HA2 0.133 4.092 3.960 -0.002 0.000 0.224 159 G HA3 0.133 4.092 3.960 -0.002 0.000 0.224 159 G C 0.030 174.632 174.900 -0.497 0.000 1.142 159 G CA 0.004 44.985 45.100 -0.198 0.000 0.759 159 G HN 0.398 nan 8.290 nan 0.000 0.550 160 F N -0.841 119.162 119.950 0.088 0.000 2.810 160 F HA 0.328 4.854 4.527 -0.002 0.000 0.353 160 F C 1.108 176.933 175.800 0.042 0.000 1.227 160 F CA -1.033 56.974 58.000 0.013 0.000 1.210 160 F CB 0.532 39.464 39.000 -0.114 0.000 1.039 160 F HN 0.053 nan 8.300 nan 0.000 0.509 161 Y N 1.221 121.535 120.300 0.024 0.000 2.384 161 Y HA -0.248 4.301 4.550 -0.003 0.000 0.289 161 Y C 2.479 178.387 175.900 0.013 0.000 1.152 161 Y CA 1.673 59.766 58.100 -0.012 0.000 1.258 161 Y CB -0.125 38.267 38.460 -0.112 0.000 0.979 161 Y HN 0.207 nan 8.280 nan 0.000 0.549 162 S N -1.080 114.649 115.700 0.048 0.000 2.522 162 S HA 0.016 4.485 4.470 -0.002 0.000 0.227 162 S C 0.699 175.286 174.600 -0.022 0.000 0.986 162 S CA 0.222 58.420 58.200 -0.003 0.000 0.929 162 S CB -0.770 62.453 63.200 0.039 0.000 0.769 162 S HN 0.132 nan 8.310 nan 0.000 0.529 163 V N 1.881 121.792 119.914 -0.006 0.000 2.406 163 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 163 V C -1.823 174.207 176.094 -0.106 0.000 1.043 163 V CA -2.034 60.237 62.300 -0.050 0.000 0.915 163 V CB 1.325 33.102 31.823 -0.076 0.000 0.988 163 V HN -0.021 nan 8.190 nan 0.000 0.466 164 P HA -0.203 nan 4.420 nan 0.000 0.216 164 P C 1.743 178.960 177.300 -0.139 0.000 1.157 164 P CA 2.499 65.525 63.100 -0.122 0.000 0.880 164 P CB -0.098 31.557 31.700 -0.075 0.000 0.791 165 V N -3.571 116.259 119.914 -0.140 0.000 2.626 165 V HA -0.210 3.909 4.120 -0.002 0.000 0.252 165 V C 2.065 178.090 176.094 -0.115 0.000 1.067 165 V CA 1.895 64.099 62.300 -0.161 0.000 1.081 165 V CB -1.809 29.897 31.823 -0.195 0.000 0.686 165 V HN 0.120 nan 8.190 nan 0.000 0.468 166 c N 0.963 119.512 118.600 -0.085 0.000 2.464 166 c HA 0.090 4.659 4.570 -0.002 0.000 0.278 166 c C 2.724 176.899 174.090 0.143 0.000 1.375 166 c CA 1.007 57.361 56.329 0.041 0.000 1.761 166 c CB -0.570 41.971 42.510 0.051 0.000 1.944 166 c HN 0.865 nan 8.230 nan 0.000 0.509 167 K N 1.565 121.930 120.400 -0.057 0.000 2.057 167 K HA -0.008 4.311 4.320 -0.002 0.000 0.206 167 K C 1.493 178.133 176.600 0.065 0.000 1.050 167 K CA 1.881 58.057 56.287 -0.185 0.000 0.935 167 K CB -0.651 31.403 32.500 -0.743 0.000 0.715 167 K HN 0.394 nan 8.250 nan 0.000 0.439 168 I N 0.807 121.357 120.570 -0.034 0.000 2.226 168 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 168 I C 2.582 178.729 176.117 0.048 0.000 1.100 168 I CA 1.365 62.622 61.300 -0.073 0.000 1.374 168 I CB -0.216 37.570 38.000 -0.356 0.000 1.057 168 I HN 0.182 nan 8.210 nan 0.000 0.413 169 R N -0.541 120.040 120.500 0.136 0.000 2.092 169 R HA -0.195 4.144 4.340 -0.002 0.000 0.231 169 R C 2.344 178.931 176.300 0.478 0.000 1.119 169 R CA 1.544 57.824 56.100 0.299 0.000 0.970 169 R CB -0.443 30.046 30.300 0.316 0.000 0.864 169 R HN 0.337 nan 8.270 nan 0.000 0.440 170 Y N 1.900 122.437 120.300 0.396 0.000 2.133 170 Y HA -0.209 4.340 4.550 -0.002 0.000 0.287 170 Y C 1.696 177.639 175.900 0.073 0.000 1.134 170 Y CA 1.710 59.946 58.100 0.228 0.000 1.133 170 Y CB -0.143 38.567 38.460 0.416 0.000 0.987 170 Y HN -0.007 nan 8.280 nan 0.000 0.502 171 D N -0.142 120.390 120.400 0.220 0.000 2.123 171 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 171 D C 2.094 178.406 176.300 0.020 0.000 0.992 171 D CA 1.384 55.442 54.000 0.095 0.000 0.833 171 D CB -0.326 40.589 40.800 0.191 0.000 0.954 171 D HN 0.426 nan 8.370 nan 0.000 0.455 172 Q N -0.156 119.679 119.800 0.059 0.000 2.096 172 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 172 Q C 2.133 178.143 176.000 0.015 0.000 0.982 172 Q CA 0.662 56.517 55.803 0.086 0.000 0.850 172 Q CB -0.438 28.363 28.738 0.106 0.000 0.901 172 Q HN 0.360 nan 8.270 nan 0.000 0.422 173 M N 0.669 120.186 119.600 -0.138 0.000 2.086 173 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 173 M C 1.932 178.014 176.300 -0.362 0.000 1.067 173 M CA 1.654 56.747 55.300 -0.344 0.000 1.116 173 M CB -0.299 31.808 32.600 -0.822 0.000 1.348 173 M HN 0.036 nan 8.290 nan 0.000 0.407 174 K N -1.122 119.020 120.400 -0.430 0.000 2.057 174 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 174 K C 2.041 178.558 176.600 -0.139 0.000 1.050 174 K CA 1.460 57.525 56.287 -0.370 0.000 0.935 174 K CB -0.419 31.782 32.500 -0.500 0.000 0.715 174 K HN 0.393 nan 8.250 nan 0.000 0.439 175 Y N 0.605 120.808 120.300 -0.161 0.000 2.145 175 Y HA -0.273 4.275 4.550 -0.003 0.000 0.286 175 Y C 1.874 177.745 175.900 -0.049 0.000 1.145 175 Y CA 1.471 59.523 58.100 -0.079 0.000 1.148 175 Y CB -0.083 38.353 38.460 -0.039 0.000 0.981 175 Y HN -0.172 nan 8.280 nan 0.000 0.507 176 V N 0.005 119.885 119.914 -0.056 0.000 2.332 176 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 176 V C 2.236 178.328 176.094 -0.003 0.000 1.055 176 V CA 1.857 64.127 62.300 -0.051 0.000 1.038 176 V CB -0.728 31.108 31.823 0.020 0.000 0.651 176 V HN 0.372 nan 8.190 nan 0.000 0.450 177 L N 0.481 121.666 121.223 -0.063 0.000 2.201 177 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 177 L C 2.594 179.458 176.870 -0.010 0.000 1.105 177 L CA 1.951 56.779 54.840 -0.020 0.000 0.775 177 L CB -0.751 41.226 42.059 -0.138 0.000 0.913 177 L HN 0.617 nan 8.230 nan 0.000 0.440 178 E N -0.802 119.327 120.200 -0.118 0.000 2.274 178 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 178 E C 1.932 178.422 176.600 -0.183 0.000 0.996 178 E CA 0.931 57.248 56.400 -0.139 0.000 0.840 178 E CB -0.254 29.353 29.700 -0.155 0.000 0.772 178 E HN 0.376 nan 8.360 nan 0.000 0.491 179 A N 0.858 123.521 122.820 -0.263 0.000 2.121 179 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 179 A C 0.318 177.545 177.584 -0.594 0.000 1.154 179 A CA 0.426 52.191 52.037 -0.454 0.000 0.679 179 A CB -0.406 18.232 19.000 -0.603 0.000 0.795 179 A HN 0.252 nan 8.150 nan 0.000 0.458 180 F N -0.985 118.888 119.950 -0.128 0.000 2.430 180 F HA 0.378 4.905 4.527 -0.000 0.000 0.362 180 F C -1.914 173.831 175.800 -0.092 0.000 1.103 180 F CA -2.180 55.760 58.000 -0.100 0.000 1.045 180 F CB 1.672 40.612 39.000 -0.099 0.000 1.276 180 F HN -0.038 nan 8.300 nan 0.000 0.444 181 P HA -0.098 nan 4.420 nan 0.000 0.221 181 P C 0.637 177.943 177.300 0.010 0.000 1.150 181 P CA 1.220 64.320 63.100 0.000 0.000 0.800 181 P CB 0.347 32.034 31.700 -0.022 0.000 0.787 182 D N -1.156 119.265 120.400 0.034 0.000 2.339 182 D HA 0.050 4.689 4.640 -0.002 0.000 0.217 182 D C 0.100 176.398 176.300 -0.003 0.000 1.050 182 D CA 0.365 54.373 54.000 0.013 0.000 0.856 182 D CB 0.434 41.245 40.800 0.018 0.000 0.922 182 D HN 0.058 nan 8.370 nan 0.000 0.518 183 V N 1.476 121.392 119.914 0.004 0.000 2.347 183 V HA 0.265 4.384 4.120 -0.002 0.000 0.280 183 V C 0.013 176.076 176.094 -0.052 0.000 1.021 183 V CA -0.518 61.757 62.300 -0.042 0.000 0.847 183 V CB 1.401 33.175 31.823 -0.081 0.000 0.990 183 V HN -0.172 nan 8.190 nan 0.000 0.444 184 K N 4.426 124.786 120.400 -0.068 0.000 2.371 184 K HA 0.666 4.985 4.320 -0.002 0.000 0.251 184 K C -0.857 175.690 176.600 -0.089 0.000 0.934 184 K CA -0.464 55.779 56.287 -0.074 0.000 0.798 184 K CB 2.493 34.954 32.500 -0.066 0.000 1.204 184 K HN 0.510 nan 8.250 nan 0.000 0.427 185 I N 3.511 124.027 120.570 -0.092 0.000 2.416 185 I HA 0.201 4.370 4.170 -0.002 0.000 0.288 185 I C 0.119 176.187 176.117 -0.082 0.000 1.051 185 I CA -0.439 60.809 61.300 -0.086 0.000 1.375 185 I CB 0.486 38.434 38.000 -0.086 0.000 1.407 185 I HN 0.391 nan 8.210 nan 0.000 0.516 186 I N 6.398 126.912 120.570 -0.094 0.000 2.618 186 I HA -0.009 4.160 4.170 -0.002 0.000 0.284 186 I C 0.514 176.583 176.117 -0.080 0.000 1.146 186 I CA 0.115 61.337 61.300 -0.130 0.000 1.425 186 I CB 0.218 38.103 38.000 -0.190 0.000 1.383 186 I HN 0.485 nan 8.210 nan 0.000 0.562 187 E N 7.922 128.082 120.200 -0.065 0.000 2.200 187 E HA 0.371 4.720 4.350 -0.002 0.000 0.283 187 E C -2.006 174.599 176.600 0.009 0.000 1.015 187 E CA -1.617 54.767 56.400 -0.026 0.000 0.819 187 E CB 0.832 30.523 29.700 -0.016 0.000 1.081 187 E HN 0.382 nan 8.360 nan 0.000 0.397 188 P HA 0.294 nan 4.420 nan 0.000 0.280 188 P C -0.651 176.616 177.300 -0.056 0.000 1.272 188 P CA -0.625 62.459 63.100 -0.027 0.000 0.819 188 P CB 1.192 32.875 31.700 -0.028 0.000 1.122 189 E N 0.169 120.334 120.200 -0.057 0.000 2.316 189 E HA 0.249 4.598 4.350 -0.002 0.000 0.275 189 E C -0.201 176.318 176.600 -0.134 0.000 1.029 189 E CA -0.385 55.971 56.400 -0.074 0.000 0.871 189 E CB 0.439 30.128 29.700 -0.018 0.000 1.022 189 E HN 0.302 nan 8.360 nan 0.000 0.418 190 L N 2.963 124.020 121.223 -0.276 0.000 2.439 190 L HA 0.351 4.690 4.340 -0.002 0.000 0.261 190 L C 0.656 177.422 176.870 -0.173 0.000 1.153 190 L CA -0.474 54.157 54.840 -0.348 0.000 0.808 190 L CB 0.519 42.087 42.059 -0.817 0.000 1.126 190 L HN 0.332 nan 8.230 nan 0.000 0.460 191 R N 1.669 122.144 120.500 -0.041 0.000 2.198 191 R HA 0.164 4.503 4.340 -0.002 0.000 0.339 191 R C -0.977 175.465 176.300 0.237 0.000 1.020 191 R CA -0.761 55.374 56.100 0.058 0.000 0.864 191 R CB 0.600 30.888 30.300 -0.019 0.000 1.105 191 R HN 0.563 nan 8.270 nan 0.000 0.463 192 D N 2.744 123.388 120.400 0.407 0.000 2.389 192 D HA 0.165 4.804 4.640 -0.002 0.000 0.247 192 D C 0.345 176.825 176.300 0.301 0.000 1.128 192 D CA -0.317 53.946 54.000 0.437 0.000 0.884 192 D CB 1.280 42.374 40.800 0.489 0.000 1.194 192 D HN 0.178 nan 8.370 nan 0.000 0.441 193 V N -1.494 118.611 119.914 0.318 0.000 3.074 193 V HA 0.723 4.842 4.120 -0.002 0.000 0.314 193 V C -0.351 175.997 176.094 0.424 0.000 1.117 193 V CA -1.129 61.325 62.300 0.257 0.000 1.014 193 V CB 1.830 33.730 31.823 0.128 0.000 1.057 193 V HN 0.553 nan 8.190 nan 0.000 0.438 194 I N 3.165 123.973 120.570 0.397 0.000 2.533 194 I HA 0.574 4.743 4.170 -0.002 0.000 0.290 194 I C -1.980 174.246 176.117 0.181 0.000 1.056 194 I CA -1.461 60.025 61.300 0.309 0.000 1.057 194 I CB 2.503 40.700 38.000 0.329 0.000 1.240 194 I HN 0.743 nan 8.210 nan 0.000 0.423 195 P HA 0.412 nan 4.420 nan 0.000 0.306 195 P C -0.747 176.615 177.300 0.103 0.000 1.309 195 P CA -0.331 62.840 63.100 0.119 0.000 0.759 195 P CB 0.425 32.172 31.700 0.079 0.000 1.314 196 N N -2.178 116.565 118.700 0.072 0.000 2.758 196 N HA -0.112 4.627 4.740 -0.002 0.000 0.248 196 N C 0.861 176.395 175.510 0.041 0.000 1.076 196 N CA 1.125 54.201 53.050 0.044 0.000 0.696 196 N CB -2.396 36.114 38.487 0.038 0.000 0.979 196 N HN 0.418 nan 8.380 nan 0.000 0.550 197 T N 0.229 114.805 114.554 0.037 0.000 2.643 197 T HA 0.010 4.359 4.350 -0.002 0.000 0.264 197 T C 2.128 176.768 174.700 -0.100 0.000 1.045 197 T CA 1.316 63.410 62.100 -0.010 0.000 1.155 197 T CB 0.083 68.908 68.868 -0.072 0.000 0.863 197 T HN 0.360 nan 8.240 nan 0.000 0.420 198 I N 2.049 122.546 120.570 -0.122 0.000 2.127 198 I HA -0.248 3.920 4.170 -0.002 0.000 0.241 198 I C 3.086 179.182 176.117 -0.035 0.000 1.075 198 I CA 1.483 62.713 61.300 -0.117 0.000 1.334 198 I CB -0.684 37.257 38.000 -0.098 0.000 1.040 198 I HN 0.397 nan 8.210 nan 0.000 0.405 199 Q N 0.539 120.323 119.800 -0.027 0.000 2.119 199 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 199 Q C 2.169 178.205 176.000 0.059 0.000 0.972 199 Q CA 2.096 57.889 55.803 -0.018 0.000 0.847 199 Q CB -0.791 27.910 28.738 -0.061 0.000 0.903 199 Q HN 0.385 nan 8.270 nan 0.000 0.433 200 S N 0.855 116.589 115.700 0.056 0.000 2.368 200 S HA -0.028 4.440 4.470 -0.002 0.000 0.224 200 S C 2.087 176.776 174.600 0.148 0.000 1.029 200 S CA 1.242 59.501 58.200 0.098 0.000 0.988 200 S CB -0.327 62.931 63.200 0.096 0.000 0.838 200 S HN 0.573 nan 8.310 nan 0.000 0.462 201 A N 0.034 122.904 122.820 0.083 0.000 1.902 201 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 201 A C 1.998 179.662 177.584 0.132 0.000 1.181 201 A CA 1.584 53.646 52.037 0.042 0.000 0.623 201 A CB -1.230 17.578 19.000 -0.321 0.000 0.818 201 A HN 0.768 nan 8.150 nan 0.000 0.443 202 Y N 1.138 121.430 120.300 -0.013 0.000 2.128 202 Y HA -0.252 4.297 4.550 -0.002 0.000 0.284 202 Y C 2.771 178.700 175.900 0.049 0.000 1.154 202 Y CA 2.127 60.233 58.100 0.010 0.000 1.149 202 Y CB -0.141 38.312 38.460 -0.011 0.000 0.976 202 Y HN 0.325 nan 8.280 nan 0.000 0.505 203 S N 0.450 116.357 115.700 0.344 0.000 2.383 203 S HA -0.174 4.295 4.470 -0.002 0.000 0.227 203 S C 1.671 176.363 174.600 0.153 0.000 1.026 203 S CA 1.078 59.424 58.200 0.243 0.000 0.981 203 S CB -0.372 62.932 63.200 0.175 0.000 0.818 203 S HN 0.527 nan 8.310 nan 0.000 0.472 204 N N 1.427 120.232 118.700 0.175 0.000 2.084 204 N HA -0.063 4.676 4.740 -0.002 0.000 0.190 204 N C 1.796 177.386 175.510 0.132 0.000 1.030 204 N CA 1.064 54.207 53.050 0.156 0.000 0.849 204 N CB -0.627 37.999 38.487 0.231 0.000 1.012 204 N HN 0.192 nan 8.380 nan 0.000 0.423 205 V N 1.179 121.194 119.914 0.169 0.000 2.287 205 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 205 V C 2.283 178.395 176.094 0.029 0.000 1.053 205 V CA 1.845 64.210 62.300 0.108 0.000 1.027 205 V CB -1.034 30.832 31.823 0.072 0.000 0.646 205 V HN 0.346 nan 8.190 nan 0.000 0.447 206 T N -0.275 114.267 114.554 -0.020 0.000 2.635 206 T HA -0.288 4.060 4.350 -0.002 0.000 0.267 206 T C 1.730 176.436 174.700 0.009 0.000 1.040 206 T CA 2.130 64.211 62.100 -0.032 0.000 1.156 206 T CB -0.478 68.377 68.868 -0.020 0.000 0.863 206 T HN 0.681 nan 8.240 nan 0.000 0.430 207 D N 0.120 120.538 120.400 0.029 0.000 2.133 207 D HA -0.130 4.508 4.640 -0.002 0.000 0.195 207 D C 2.007 178.309 176.300 0.005 0.000 0.997 207 D CA 1.138 55.147 54.000 0.016 0.000 0.840 207 D CB -0.187 40.629 40.800 0.026 0.000 0.947 207 D HN 0.144 nan 8.370 nan 0.000 0.452 208 M N -0.526 119.101 119.600 0.044 0.000 2.349 208 M HA 0.151 4.629 4.480 -0.002 0.000 0.266 208 M C 1.703 178.081 176.300 0.130 0.000 1.076 208 M CA 0.914 56.278 55.300 0.107 0.000 1.126 208 M CB -0.034 32.657 32.600 0.151 0.000 1.392 208 M HN 0.121 nan 8.290 nan 0.000 0.440 209 L N -1.371 119.896 121.223 0.074 0.000 2.217 209 L HA -0.154 4.184 4.340 -0.002 0.000 0.211 209 L C 1.924 178.804 176.870 0.018 0.000 1.107 209 L CA 1.144 56.020 54.840 0.059 0.000 0.783 209 L CB -0.944 41.129 42.059 0.023 0.000 0.919 209 L HN 0.272 nan 8.230 nan 0.000 0.442 210 T N -0.937 113.607 114.554 -0.016 0.000 2.857 210 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 210 T C 1.897 176.532 174.700 -0.109 0.000 1.048 210 T CA 0.952 63.025 62.100 -0.045 0.000 1.139 210 T CB -0.004 68.840 68.868 -0.040 0.000 0.874 210 T HN 0.253 nan 8.240 nan 0.000 0.455 211 K N 0.142 120.424 120.400 -0.198 0.000 2.155 211 K HA 0.006 4.325 4.320 -0.002 0.000 0.203 211 K C -0.202 176.022 176.600 -0.627 0.000 1.052 211 K CA 0.914 56.922 56.287 -0.466 0.000 0.948 211 K CB 0.079 32.183 32.500 -0.660 0.000 0.728 211 K HN 0.395 nan 8.250 nan 0.000 0.448 212 Y N 0.213 120.511 120.300 -0.004 0.000 2.748 212 Y HA 0.211 4.760 4.550 -0.002 0.000 0.359 212 Y C -2.074 173.825 175.900 -0.001 0.000 1.030 212 Y CA -2.449 55.650 58.100 -0.002 0.000 1.169 212 Y CB 1.023 39.482 38.460 -0.002 0.000 1.127 212 Y HN 0.028 nan 8.280 nan 0.000 0.644 213 P HA 0.025 nan 4.420 nan 0.000 0.245 213 P C -0.227 177.104 177.300 0.051 0.000 1.203 213 P CA 0.574 63.705 63.100 0.051 0.000 0.792 213 P CB 0.667 32.376 31.700 0.016 0.000 0.997 214 N N 0.620 119.358 118.700 0.063 0.000 2.493 214 N HA 0.025 4.763 4.740 -0.002 0.000 0.275 214 N C 1.105 176.640 175.510 0.042 0.000 1.186 214 N CA -0.283 52.794 53.050 0.045 0.000 0.978 214 N CB 1.073 39.585 38.487 0.042 0.000 1.184 214 N HN 0.032 nan 8.380 nan 0.000 0.487 215 E N 0.986 121.203 120.200 0.028 0.000 2.267 215 E HA -0.134 4.215 4.350 -0.002 0.000 0.197 215 E C 1.155 177.767 176.600 0.020 0.000 0.998 215 E CA 0.879 57.292 56.400 0.022 0.000 0.830 215 E CB 0.036 29.746 29.700 0.016 0.000 0.751 215 E HN 0.770 nan 8.360 nan 0.000 0.491 216 G N -0.184 108.627 108.800 0.018 0.000 2.921 216 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.213 216 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.213 216 G C 0.887 175.788 174.900 0.001 0.000 1.143 216 G CA -0.025 45.080 45.100 0.009 0.000 0.764 216 G HN 0.117 nan 8.290 nan 0.000 0.542 217 D N -0.185 120.224 120.400 0.015 0.000 2.178 217 D HA -0.021 4.618 4.640 -0.002 0.000 0.201 217 D C 0.833 177.095 176.300 -0.063 0.000 0.980 217 D CA 0.873 54.871 54.000 -0.003 0.000 0.842 217 D CB 0.510 41.364 40.800 0.089 0.000 0.948 217 D HN 0.204 nan 8.370 nan 0.000 0.472 218 V N -0.944 118.959 119.914 -0.018 0.000 2.711 218 V HA 0.627 4.745 4.120 -0.002 0.000 0.304 218 V C 0.406 176.509 176.094 0.014 0.000 1.097 218 V CA -0.195 62.093 62.300 -0.020 0.000 0.906 218 V CB 1.907 33.730 31.823 0.000 0.000 1.015 218 V HN 0.054 nan 8.190 nan 0.000 0.427 219 G N 4.219 113.030 108.800 0.019 0.000 2.727 219 G HA2 0.723 4.682 3.960 -0.002 0.000 0.207 219 G HA3 0.723 4.682 3.960 -0.002 0.000 0.207 219 G C 0.265 175.217 174.900 0.087 0.000 1.060 219 G CA 0.567 45.690 45.100 0.038 0.000 0.814 219 G HN 1.528 nan 8.290 nan 0.000 0.576 220 A N -0.212 122.673 122.820 0.109 0.000 2.606 220 A HA 0.790 5.109 4.320 -0.002 0.000 0.293 220 A C -1.688 176.034 177.584 0.230 0.000 1.082 220 A CA -0.577 51.588 52.037 0.214 0.000 0.685 220 A CB 1.213 20.337 19.000 0.207 0.000 1.284 220 A HN 0.190 nan 8.150 nan 0.000 0.408 221 I N -0.116 120.652 120.570 0.330 0.000 2.582 221 I HA 0.549 4.718 4.170 -0.002 0.000 0.292 221 I C -1.081 175.315 176.117 0.465 0.000 1.066 221 I CA -0.290 61.217 61.300 0.345 0.000 1.053 221 I CB 2.118 40.279 38.000 0.268 0.000 1.241 221 I HN 0.840 nan 8.210 nan 0.000 0.421 222 W N 5.678 127.134 121.300 0.260 0.000 2.915 222 W HA 0.801 5.460 4.660 -0.001 0.000 0.337 222 W C -1.318 175.350 176.519 0.247 0.000 1.102 222 W CA -0.315 57.170 57.345 0.233 0.000 1.224 222 W CB 1.864 31.426 29.460 0.170 0.000 1.416 222 W HN 0.637 nan 8.180 nan 0.000 0.503 223 A N 2.441 124.864 122.820 -0.661 0.000 2.594 223 A HA 0.455 4.774 4.320 -0.002 0.000 0.291 223 A C 0.264 177.086 177.584 -1.271 0.000 1.105 223 A CA -0.221 51.366 52.037 -0.750 0.000 0.694 223 A CB 0.388 19.156 19.000 -0.387 0.000 1.291 223 A HN 1.229 nan 8.150 nan 0.000 0.410 224 c N -0.826 117.347 118.600 -0.712 0.000 2.539 224 c HA 0.440 5.009 4.570 -0.002 0.000 0.271 224 c C 0.389 174.418 174.090 -0.101 0.000 1.412 224 c CA -0.194 55.910 56.329 -0.375 0.000 1.729 224 c CB -1.935 40.575 42.510 -0.001 0.000 1.739 224 c HN 0.995 nan 8.230 nan 0.000 0.570 225 W N 1.235 122.263 121.300 -0.454 0.000 3.118 225 W HA 0.509 5.167 4.660 -0.002 0.000 0.328 225 W C -0.316 175.917 176.519 -0.476 0.000 1.239 225 W CA -0.770 56.323 57.345 -0.421 0.000 1.176 225 W CB -0.060 29.149 29.460 -0.420 0.000 1.433 225 W HN 0.148 nan 8.180 nan 0.000 0.562 226 D N -0.250 119.863 120.400 -0.478 0.000 2.348 226 D HA -0.046 4.593 4.640 -0.002 0.000 0.211 226 D C 1.556 177.305 176.300 -0.919 0.000 0.998 226 D CA 0.428 53.937 54.000 -0.818 0.000 0.873 226 D CB -0.317 40.084 40.800 -0.665 0.000 0.925 226 D HN 0.064 nan 8.370 nan 0.000 0.524 227 V N 1.370 120.702 119.914 -0.970 0.000 2.287 227 V HA -0.148 3.970 4.120 -0.002 0.000 0.248 227 V C -0.442 175.109 176.094 -0.905 0.000 1.053 227 V CA 1.859 63.598 62.300 -0.935 0.000 1.027 227 V CB -1.594 29.577 31.823 -1.088 0.000 0.646 227 V HN 0.244 nan 8.190 nan 0.000 0.447 228 P HA -0.079 nan 4.420 nan 0.000 0.223 228 P C 1.786 178.646 177.300 -0.733 0.000 1.151 228 P CA 1.116 63.704 63.100 -0.853 0.000 0.787 228 P CB -0.115 31.002 31.700 -0.972 0.000 0.788 229 M N -1.400 117.726 119.600 -0.791 0.000 2.296 229 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 229 M C 2.017 178.101 176.300 -0.360 0.000 1.064 229 M CA 1.084 55.997 55.300 -0.645 0.000 1.109 229 M CB -1.279 30.758 32.600 -0.938 0.000 1.396 229 M HN -0.001 nan 8.290 nan 0.000 0.430 230 I N -0.271 120.092 120.570 -0.344 0.000 2.142 230 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 230 I C 2.586 178.675 176.117 -0.047 0.000 1.078 230 I CA 1.549 62.810 61.300 -0.065 0.000 1.343 230 I CB -1.068 36.882 38.000 -0.082 0.000 1.046 230 I HN 0.313 nan 8.210 nan 0.000 0.405 231 G N 0.378 109.112 108.800 -0.111 0.000 2.446 231 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 231 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 231 G C 1.857 176.750 174.900 -0.012 0.000 1.168 231 G CA 0.911 46.013 45.100 0.003 0.000 0.771 231 G HN 0.506 nan 8.290 nan 0.000 0.551 232 A N 0.275 123.018 122.820 -0.129 0.000 1.902 232 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 232 A C 2.550 180.094 177.584 -0.066 0.000 1.181 232 A CA 2.535 54.511 52.037 -0.101 0.000 0.623 232 A CB -0.989 17.933 19.000 -0.130 0.000 0.818 232 A HN 0.316 nan 8.150 nan 0.000 0.443 233 T N -0.006 114.534 114.554 -0.024 0.000 2.708 233 T HA -0.190 4.158 4.350 -0.002 0.000 0.266 233 T C 2.058 176.749 174.700 -0.014 0.000 1.037 233 T CA 1.741 63.845 62.100 0.007 0.000 1.146 233 T CB -0.309 68.604 68.868 0.076 0.000 0.865 233 T HN 0.623 nan 8.240 nan 0.000 0.435 234 Q N 0.617 120.428 119.800 0.019 0.000 2.096 234 Q HA -0.065 4.273 4.340 -0.002 0.000 0.204 234 Q C 2.696 178.643 176.000 -0.089 0.000 0.982 234 Q CA 1.505 57.352 55.803 0.073 0.000 0.850 234 Q CB -0.348 28.543 28.738 0.255 0.000 0.901 234 Q HN 0.577 nan 8.270 nan 0.000 0.422 235 A N 0.557 123.129 122.820 -0.412 0.000 1.930 235 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 235 A C 2.021 179.423 177.584 -0.303 0.000 1.175 235 A CA 1.033 52.627 52.037 -0.738 0.000 0.627 235 A CB -0.558 17.988 19.000 -0.758 0.000 0.815 235 A HN 0.288 nan 8.150 nan 0.000 0.443 236 L N -1.172 119.955 121.223 -0.161 0.000 2.056 236 L HA -0.217 4.122 4.340 -0.002 0.000 0.207 236 L C 2.866 179.702 176.870 -0.057 0.000 1.078 236 L CA 1.466 56.258 54.840 -0.080 0.000 0.749 236 L CB -0.589 41.446 42.059 -0.040 0.000 0.901 236 L HN 0.463 nan 8.230 nan 0.000 0.433 237 Q N -0.280 119.491 119.800 -0.048 0.000 2.124 237 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 237 Q C 2.422 178.415 176.000 -0.011 0.000 0.977 237 Q CA 1.579 57.370 55.803 -0.021 0.000 0.850 237 Q CB -0.184 28.551 28.738 -0.004 0.000 0.901 237 Q HN 0.559 nan 8.270 nan 0.000 0.429 238 A N 0.732 123.541 122.820 -0.018 0.000 1.933 238 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 238 A C 2.137 179.716 177.584 -0.010 0.000 1.175 238 A CA 1.531 53.573 52.037 0.008 0.000 0.628 238 A CB -0.569 18.454 19.000 0.038 0.000 0.814 238 A HN 0.394 nan 8.150 nan 0.000 0.444 239 A N -1.977 120.819 122.820 -0.040 0.000 2.206 239 A HA 0.418 4.736 4.320 -0.002 0.000 0.211 239 A C 1.873 179.449 177.584 -0.012 0.000 1.158 239 A CA 1.369 53.389 52.037 -0.027 0.000 0.761 239 A CB -0.927 18.049 19.000 -0.040 0.000 0.801 239 A HN 1.936 nan 8.150 nan 0.000 0.473 240 G N -0.866 107.928 108.800 -0.010 0.000 3.226 240 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.270 240 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.270 240 G C 0.389 175.284 174.900 -0.008 0.000 1.592 240 G CA 0.413 45.510 45.100 -0.006 0.000 1.055 240 G HN 1.314 nan 8.290 nan 0.000 0.582 241 R N 0.357 120.854 120.500 -0.004 0.000 3.152 241 R HA -0.134 4.205 4.340 -0.002 0.000 0.252 241 R C 1.388 177.686 176.300 -0.004 0.000 0.930 241 R CA 2.417 58.515 56.100 -0.002 0.000 0.642 241 R CB -2.292 28.005 30.300 -0.006 0.000 1.205 241 R HN 1.733 nan 8.270 nan 0.000 0.452 242 T N -3.398 111.154 114.554 -0.003 0.000 3.169 242 T HA 0.008 4.357 4.350 -0.002 0.000 0.250 242 T C 0.949 175.647 174.700 -0.002 0.000 1.111 242 T CA 0.521 62.617 62.100 -0.006 0.000 1.010 242 T CB 0.033 68.896 68.868 -0.008 0.000 0.984 242 T HN 0.499 nan 8.240 nan 0.000 0.537 243 D N 0.544 120.948 120.400 0.006 0.000 2.369 243 D HA 0.125 4.764 4.640 -0.002 0.000 0.211 243 D C 0.456 176.770 176.300 0.023 0.000 1.077 243 D CA -0.332 53.675 54.000 0.012 0.000 0.842 243 D CB 0.236 41.044 40.800 0.013 0.000 0.947 243 D HN 0.439 nan 8.370 nan 0.000 0.509 244 I N 0.929 121.513 120.570 0.024 0.000 2.562 244 I HA 0.376 4.545 4.170 -0.002 0.000 0.301 244 I C 0.258 176.397 176.117 0.037 0.000 1.003 244 I CA -0.954 60.373 61.300 0.045 0.000 1.127 244 I CB 1.878 39.907 38.000 0.047 0.000 1.304 244 I HN -0.303 nan 8.210 nan 0.000 0.446 245 R N 2.531 123.075 120.500 0.074 0.000 2.778 245 R HA 0.593 4.931 4.340 -0.002 0.000 0.277 245 R C -0.732 175.545 176.300 -0.039 0.000 0.977 245 R CA -0.663 55.425 56.100 -0.021 0.000 0.950 245 R CB 2.305 32.590 30.300 -0.025 0.000 1.165 245 R HN 0.735 nan 8.270 nan 0.000 0.474 246 T N -1.067 113.348 114.554 -0.231 0.000 2.888 246 T HA 0.686 5.035 4.350 -0.002 0.000 0.284 246 T C -0.735 173.767 174.700 -0.329 0.000 1.017 246 T CA -0.655 61.390 62.100 -0.091 0.000 1.022 246 T CB 1.083 69.980 68.868 0.048 0.000 1.013 246 T HN 0.422 nan 8.240 nan 0.000 0.465 247 Y N -0.126 120.251 120.300 0.128 0.000 2.396 247 Y HA 0.684 5.233 4.550 -0.001 0.000 0.332 247 Y C 0.476 176.274 175.900 -0.169 0.000 1.034 247 Y CA -0.748 57.411 58.100 0.098 0.000 1.057 247 Y CB 2.578 41.151 38.460 0.189 0.000 1.220 247 Y HN 1.256 nan 8.280 nan 0.000 0.440 248 G N 0.797 109.572 108.800 -0.042 0.000 2.727 248 G HA2 0.694 4.653 3.960 -0.002 0.000 0.289 248 G HA3 0.694 4.653 3.960 -0.002 0.000 0.289 248 G C -2.079 172.746 174.900 -0.124 0.000 1.418 248 G CA -0.928 43.988 45.100 -0.308 0.000 0.818 248 G HN 0.375 nan 8.290 nan 0.000 0.486 249 V N 0.320 120.133 119.914 -0.168 0.000 2.604 249 V HA 0.727 4.846 4.120 -0.002 0.000 0.305 249 V C -0.256 175.812 176.094 -0.044 0.000 1.043 249 V CA -0.338 61.925 62.300 -0.062 0.000 0.888 249 V CB 1.811 33.583 31.823 -0.086 0.000 0.995 249 V HN 0.929 nan 8.190 nan 0.000 0.429 250 D N 2.426 122.855 120.400 0.047 0.000 4.047 250 D HA -0.024 4.615 4.640 -0.002 0.000 0.275 250 D C 1.161 177.608 176.300 0.245 0.000 0.390 250 D CA 1.185 55.265 54.000 0.134 0.000 0.715 250 D CB -0.867 40.011 40.800 0.131 0.000 1.577 250 D HN 1.336 nan 8.370 nan 0.000 0.290 251 G N 1.468 110.387 108.800 0.198 0.000 2.165 251 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.226 251 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.226 251 G C 0.152 175.162 174.900 0.182 0.000 1.035 251 G CA 0.880 46.093 45.100 0.189 0.000 0.744 251 G HN 1.001 nan 8.290 nan 0.000 0.501 252 S N -0.226 115.590 115.700 0.195 0.000 2.533 252 S HA 0.485 4.954 4.470 -0.002 0.000 0.282 252 S C -0.430 174.251 174.600 0.136 0.000 1.304 252 S CA -0.299 58.001 58.200 0.167 0.000 1.063 252 S CB 1.801 65.090 63.200 0.149 0.000 0.881 252 S HN 0.060 nan 8.310 nan 0.000 0.493 253 P HA -0.139 nan 4.420 nan 0.000 0.216 253 P C 1.463 178.794 177.300 0.052 0.000 1.150 253 P CA 1.169 64.306 63.100 0.062 0.000 0.843 253 P CB 0.086 31.814 31.700 0.046 0.000 0.787 254 E N -1.534 118.706 120.200 0.066 0.000 2.033 254 E HA -0.219 4.129 4.350 -0.002 0.000 0.199 254 E C 1.846 178.493 176.600 0.079 0.000 1.011 254 E CA 1.258 57.694 56.400 0.061 0.000 0.815 254 E CB -0.640 29.098 29.700 0.064 0.000 0.755 254 E HN 0.192 nan 8.360 nan 0.000 0.451 255 F N 0.937 120.860 119.950 -0.044 0.000 2.186 255 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 255 F C 2.170 177.940 175.800 -0.049 0.000 1.090 255 F CA 0.703 58.665 58.000 -0.064 0.000 1.307 255 F CB -0.156 38.791 39.000 -0.089 0.000 1.019 255 F HN -0.183 nan 8.300 nan 0.000 0.489 256 V N 0.067 119.965 119.914 -0.026 0.000 2.343 256 V HA -0.317 3.802 4.120 -0.002 0.000 0.247 256 V C 2.367 178.379 176.094 -0.137 0.000 1.051 256 V CA 2.262 64.508 62.300 -0.090 0.000 1.036 256 V CB -0.710 31.115 31.823 0.003 0.000 0.654 256 V HN 0.365 nan 8.190 nan 0.000 0.451 257 E N -0.468 119.675 120.200 -0.094 0.000 2.110 257 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 257 E C 2.263 178.779 176.600 -0.140 0.000 0.988 257 E CA 1.412 57.759 56.400 -0.089 0.000 0.804 257 E CB -0.124 29.548 29.700 -0.047 0.000 0.745 257 E HN 0.550 nan 8.360 nan 0.000 0.458 258 M N 0.023 119.499 119.600 -0.206 0.000 2.065 258 M HA -0.180 4.298 4.480 -0.002 0.000 0.259 258 M C 2.525 178.620 176.300 -0.340 0.000 1.069 258 M CA 1.651 56.787 55.300 -0.274 0.000 1.110 258 M CB -0.308 32.091 32.600 -0.335 0.000 1.328 258 M HN 0.218 nan 8.290 nan 0.000 0.405 259 V N -0.024 119.600 119.914 -0.483 0.000 2.515 259 V HA -0.151 3.968 4.120 -0.002 0.000 0.250 259 V C 2.204 178.173 176.094 -0.208 0.000 1.058 259 V CA 1.947 64.021 62.300 -0.375 0.000 1.064 259 V CB -0.799 30.773 31.823 -0.419 0.000 0.675 259 V HN 0.415 nan 8.190 nan 0.000 0.461 260 A N 0.212 122.930 122.820 -0.169 0.000 1.933 260 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 260 A C 1.413 178.943 177.584 -0.091 0.000 1.175 260 A CA 1.511 53.486 52.037 -0.104 0.000 0.628 260 A CB -0.785 18.167 19.000 -0.080 0.000 0.814 260 A HN 0.711 nan 8.150 nan 0.000 0.444 261 D N -0.548 119.790 120.400 -0.104 0.000 2.358 261 D HA 0.233 4.872 4.640 -0.002 0.000 0.258 261 D C -1.711 174.542 176.300 -0.078 0.000 1.223 261 D CA -2.004 51.948 54.000 -0.081 0.000 0.886 261 D CB 0.968 41.719 40.800 -0.081 0.000 1.120 261 D HN 0.018 nan 8.370 nan 0.000 0.482 262 P HA -0.132 nan 4.420 nan 0.000 0.218 262 P C 0.661 177.934 177.300 -0.045 0.000 1.148 262 P CA 0.944 64.016 63.100 -0.048 0.000 0.822 262 P CB 0.259 31.939 31.700 -0.034 0.000 0.784 263 E N -0.806 119.368 120.200 -0.043 0.000 2.427 263 E HA 0.026 4.375 4.350 -0.002 0.000 0.196 263 E C 0.768 177.342 176.600 -0.044 0.000 1.028 263 E CA 0.439 56.817 56.400 -0.036 0.000 0.864 263 E CB -0.291 29.391 29.700 -0.029 0.000 0.813 263 E HN 0.138 nan 8.360 nan 0.000 0.514 264 S N 1.477 117.139 115.700 -0.063 0.000 2.508 264 S HA 0.254 4.723 4.470 -0.002 0.000 0.284 264 S C -2.136 172.411 174.600 -0.088 0.000 1.192 264 S CA -1.727 56.427 58.200 -0.076 0.000 1.070 264 S CB 1.303 64.441 63.200 -0.103 0.000 1.004 264 S HN -0.246 nan 8.310 nan 0.000 0.493 265 P HA 0.145 nan 4.420 nan 0.000 0.244 265 P C -0.461 176.768 177.300 -0.118 0.000 1.211 265 P CA 0.196 63.252 63.100 -0.073 0.000 0.760 265 P CB -0.245 31.430 31.700 -0.042 0.000 0.961 266 A N 0.223 122.936 122.820 -0.179 0.000 2.409 266 A HA 0.479 4.797 4.320 -0.002 0.000 0.267 266 A C 1.692 179.075 177.584 -0.335 0.000 1.127 266 A CA 0.185 52.045 52.037 -0.294 0.000 0.795 266 A CB 0.123 18.765 19.000 -0.596 0.000 1.061 266 A HN 0.256 nan 8.150 nan 0.000 0.502 267 G N 1.521 110.049 108.800 -0.453 0.000 2.447 267 G HA2 0.468 4.427 3.960 -0.002 0.000 0.211 267 G HA3 0.468 4.427 3.960 -0.002 0.000 0.211 267 G C 0.521 175.235 174.900 -0.309 0.000 1.184 267 G CA 1.010 45.788 45.100 -0.536 0.000 0.813 267 G HN 1.791 nan 8.290 nan 0.000 0.540 268 A N -1.774 120.884 122.820 -0.270 0.000 2.599 268 A HA 0.620 4.938 4.320 -0.002 0.000 0.294 268 A C -1.955 175.731 177.584 0.170 0.000 1.055 268 A CA -0.278 51.778 52.037 0.031 0.000 0.683 268 A CB 1.500 20.654 19.000 0.256 0.000 1.278 268 A HN 1.021 nan 8.150 nan 0.000 0.412 269 V N 0.645 120.655 119.914 0.161 0.000 2.760 269 V HA 0.745 4.864 4.120 -0.002 0.000 0.309 269 V C 0.015 176.199 176.094 0.151 0.000 1.077 269 V CA 0.095 62.531 62.300 0.226 0.000 0.910 269 V CB 1.815 33.838 31.823 0.334 0.000 1.008 269 V HN 2.092 nan 8.190 nan 0.000 0.424 270 A N 5.695 128.595 122.820 0.133 0.000 2.415 270 A HA 0.767 5.086 4.320 -0.002 0.000 0.309 270 A C 0.455 178.102 177.584 0.105 0.000 1.356 270 A CA 0.292 52.390 52.037 0.102 0.000 0.998 270 A CB 0.075 19.123 19.000 0.080 0.000 1.145 270 A HN 1.676 nan 8.150 nan 0.000 0.545 271 A N 3.835 126.721 122.820 0.110 0.000 2.310 271 A HA 0.486 4.804 4.320 -0.002 0.000 0.300 271 A C 0.479 178.146 177.584 0.139 0.000 1.269 271 A CA -0.314 51.799 52.037 0.127 0.000 0.909 271 A CB 0.021 19.083 19.000 0.103 0.000 1.144 271 A HN 0.881 nan 8.150 nan 0.000 0.540 272 Q N 0.964 120.887 119.800 0.204 0.000 2.171 272 Q HA 0.376 4.715 4.340 -0.002 0.000 0.217 272 Q C -0.607 175.516 176.000 0.205 0.000 0.995 272 Q CA -0.457 55.499 55.803 0.255 0.000 0.979 272 Q CB 0.941 29.963 28.738 0.472 0.000 1.152 272 Q HN 0.769 nan 8.270 nan 0.000 0.525 273 Q N 1.078 120.978 119.800 0.167 0.000 2.700 273 Q HA 0.192 4.531 4.340 -0.002 0.000 0.249 273 Q C -1.919 174.033 176.000 -0.080 0.000 1.033 273 Q CA -1.643 54.186 55.803 0.044 0.000 0.804 273 Q CB 1.307 30.072 28.738 0.045 0.000 1.164 273 Q HN 0.391 nan 8.270 nan 0.000 0.500 274 P HA -0.158 nan 4.420 nan 0.000 0.216 274 P C 0.908 177.927 177.300 -0.469 0.000 1.150 274 P CA 1.252 63.850 63.100 -0.837 0.000 0.837 274 P CB 0.483 31.375 31.700 -1.346 0.000 0.786 275 S N -0.148 115.387 115.700 -0.275 0.000 2.387 275 S HA -0.090 4.378 4.470 -0.002 0.000 0.226 275 S C 1.856 176.388 174.600 -0.112 0.000 1.026 275 S CA 0.981 59.078 58.200 -0.171 0.000 0.972 275 S CB -0.562 62.569 63.200 -0.115 0.000 0.814 275 S HN 0.194 nan 8.310 nan 0.000 0.477 276 E N 1.286 121.440 120.200 -0.077 0.000 2.072 276 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 276 E C 2.030 178.622 176.600 -0.013 0.000 0.985 276 E CA 0.635 57.018 56.400 -0.028 0.000 0.801 276 E CB -0.422 29.283 29.700 0.008 0.000 0.750 276 E HN 0.491 nan 8.360 nan 0.000 0.452 277 I N 0.835 121.394 120.570 -0.019 0.000 2.163 277 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 277 I C 2.472 178.587 176.117 -0.004 0.000 1.085 277 I CA 1.567 62.884 61.300 0.028 0.000 1.347 277 I CB -0.530 37.512 38.000 0.071 0.000 1.044 277 I HN 0.133 nan 8.210 nan 0.000 0.408 278 G N 0.208 108.960 108.800 -0.081 0.000 2.432 278 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 278 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 278 G C 1.697 176.561 174.900 -0.059 0.000 1.135 278 G CA 0.750 45.806 45.100 -0.074 0.000 0.767 278 G HN 0.288 nan 8.290 nan 0.000 0.550 279 K N -0.186 120.180 120.400 -0.056 0.000 2.001 279 K HA 0.124 4.442 4.320 -0.002 0.000 0.208 279 K C 2.473 179.053 176.600 -0.034 0.000 1.048 279 K CA 0.708 56.967 56.287 -0.048 0.000 0.932 279 K CB -0.277 32.199 32.500 -0.040 0.000 0.715 279 K HN 0.281 nan 8.250 nan 0.000 0.437 280 L N 0.448 121.666 121.223 -0.008 0.000 2.131 280 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 280 L C 2.464 179.338 176.870 0.007 0.000 1.092 280 L CA 1.080 55.926 54.840 0.011 0.000 0.759 280 L CB -0.433 41.655 42.059 0.048 0.000 0.903 280 L HN 0.294 nan 8.230 nan 0.000 0.435 281 A N -0.459 122.367 122.820 0.010 0.000 1.902 281 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 281 A C 2.311 179.826 177.584 -0.114 0.000 1.181 281 A CA 1.747 53.787 52.037 0.005 0.000 0.623 281 A CB -0.699 18.326 19.000 0.041 0.000 0.818 281 A HN 0.197 nan 8.150 nan 0.000 0.443 282 V N -0.626 119.219 119.914 -0.114 0.000 2.453 282 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 282 V C 2.619 178.615 176.094 -0.165 0.000 1.048 282 V CA 2.125 64.329 62.300 -0.161 0.000 1.049 282 V CB -0.746 31.007 31.823 -0.116 0.000 0.672 282 V HN 0.624 nan 8.190 nan 0.000 0.457 283 Q N 0.328 120.065 119.800 -0.106 0.000 2.061 283 Q HA -0.203 4.135 4.340 -0.002 0.000 0.204 283 Q C 2.255 178.201 176.000 -0.090 0.000 0.984 283 Q CA 1.990 57.747 55.803 -0.077 0.000 0.846 283 Q CB -0.234 28.482 28.738 -0.038 0.000 0.902 283 Q HN 0.598 nan 8.270 nan 0.000 0.421 284 N N -0.693 117.949 118.700 -0.098 0.000 2.149 284 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 284 N C 1.710 177.059 175.510 -0.269 0.000 1.019 284 N CA 1.369 54.383 53.050 -0.060 0.000 0.857 284 N CB -0.206 38.337 38.487 0.094 0.000 0.997 284 N HN 0.109 nan 8.380 nan 0.000 0.426 285 V N 1.674 121.176 119.914 -0.687 0.000 2.343 285 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 285 V C 2.496 178.446 176.094 -0.240 0.000 1.051 285 V CA 1.831 63.644 62.300 -0.811 0.000 1.036 285 V CB -0.987 30.406 31.823 -0.716 0.000 0.654 285 V HN 0.282 nan 8.190 nan 0.000 0.451 286 A N 0.026 122.748 122.820 -0.163 0.000 1.902 286 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 286 A C 2.397 179.968 177.584 -0.023 0.000 1.181 286 A CA 1.834 53.827 52.037 -0.074 0.000 0.623 286 A CB -0.467 18.491 19.000 -0.068 0.000 0.818 286 A HN 0.521 nan 8.150 nan 0.000 0.443 287 R N -1.726 118.772 120.500 -0.003 0.000 2.066 287 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 287 R C 2.296 178.640 176.300 0.073 0.000 1.131 287 R CA 1.642 57.761 56.100 0.031 0.000 0.955 287 R CB -0.616 29.710 30.300 0.043 0.000 0.851 287 R HN 0.806 nan 8.270 nan 0.000 0.432 288 H N 0.981 120.082 119.070 0.051 0.000 2.352 288 H HA -0.045 4.509 4.556 -0.002 0.000 0.299 288 H C 1.837 177.211 175.328 0.076 0.000 1.097 288 H CA 1.584 57.703 56.048 0.118 0.000 1.311 288 H CB -0.106 29.848 29.762 0.319 0.000 1.377 288 H HN 0.063 nan 8.280 nan 0.000 0.504 289 L N -0.406 120.845 121.223 0.046 0.000 2.291 289 L HA 0.028 4.366 4.340 -0.002 0.000 0.214 289 L C 2.414 179.251 176.870 -0.055 0.000 1.120 289 L CA 0.680 55.508 54.840 -0.019 0.000 0.799 289 L CB -0.338 41.743 42.059 0.036 0.000 0.925 289 L HN 0.406 nan 8.230 nan 0.000 0.446 290 A N -0.394 122.401 122.820 -0.042 0.000 2.238 290 A HA 0.289 4.608 4.320 -0.002 0.000 0.208 290 A C 1.751 179.303 177.584 -0.054 0.000 1.177 290 A CA 0.726 52.740 52.037 -0.039 0.000 0.804 290 A CB -0.330 18.656 19.000 -0.023 0.000 0.823 290 A HN 0.489 nan 8.150 nan 0.000 0.482 291 G N -1.095 107.648 108.800 -0.094 0.000 2.143 291 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.249 291 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.249 291 G C 0.058 174.926 174.900 -0.054 0.000 0.981 291 G CA 0.362 45.403 45.100 -0.099 0.000 0.665 291 G HN 0.636 nan 8.290 nan 0.000 0.528 292 Q N -0.376 119.408 119.800 -0.027 0.000 2.312 292 Q HA 0.548 4.887 4.340 -0.002 0.000 0.236 292 Q C 0.014 176.031 176.000 0.029 0.000 0.965 292 Q CA -0.477 55.326 55.803 0.001 0.000 0.894 292 Q CB 0.878 29.621 28.738 0.009 0.000 1.225 292 Q HN 0.239 nan 8.270 nan 0.000 0.478 293 E N 1.000 121.216 120.200 0.028 0.000 2.200 293 E HA 0.269 4.618 4.350 -0.002 0.000 0.283 293 E C -1.350 175.279 176.600 0.049 0.000 1.015 293 E CA -0.502 55.924 56.400 0.043 0.000 0.819 293 E CB 1.054 30.764 29.700 0.016 0.000 1.081 293 E HN 0.398 nan 8.360 nan 0.000 0.397 294 V N 1.933 121.895 119.914 0.081 0.000 2.732 294 V HA 0.609 4.728 4.120 -0.002 0.000 0.310 294 V C 0.002 176.088 176.094 -0.013 0.000 1.053 294 V CA -1.105 61.231 62.300 0.061 0.000 0.957 294 V CB 1.617 33.534 31.823 0.157 0.000 1.018 294 V HN 0.415 nan 8.190 nan 0.000 0.452 295 K N 3.709 124.064 120.400 -0.074 0.000 2.202 295 K HA 0.373 4.692 4.320 -0.002 0.000 0.264 295 K C -1.619 174.864 176.600 -0.195 0.000 1.010 295 K CA -2.031 54.143 56.287 -0.188 0.000 0.940 295 K CB 1.342 33.658 32.500 -0.306 0.000 0.983 295 K HN 0.589 nan 8.250 nan 0.000 0.475 296 P HA -0.075 nan 4.420 nan 0.000 0.223 296 P C -0.128 177.162 177.300 -0.017 0.000 1.151 296 P CA 1.047 64.078 63.100 -0.116 0.000 0.787 296 P CB 0.071 31.742 31.700 -0.048 0.000 0.788 297 F N -3.246 116.638 119.950 -0.110 0.000 2.645 297 F HA 0.771 5.296 4.527 -0.002 0.000 0.310 297 F C -1.124 174.543 175.800 -0.221 0.000 1.102 297 F CA -1.102 56.808 58.000 -0.150 0.000 0.952 297 F CB 0.927 39.800 39.000 -0.213 0.000 1.326 297 F HN -0.486 nan 8.300 nan 0.000 0.456 298 T N 1.951 116.543 114.554 0.063 0.000 2.921 298 T HA 0.521 4.869 4.350 -0.002 0.000 0.297 298 T C -1.354 173.472 174.700 0.210 0.000 1.013 298 T CA -0.452 61.663 62.100 0.024 0.000 0.990 298 T CB 1.123 70.033 68.868 0.069 0.000 1.023 298 T HN 0.552 nan 8.240 nan 0.000 0.447 299 F N 1.635 121.733 119.950 0.247 0.000 2.443 299 F HA 0.679 5.204 4.527 -0.003 0.000 0.335 299 F C 0.679 176.566 175.800 0.146 0.000 1.104 299 F CA -1.305 56.819 58.000 0.207 0.000 1.013 299 F CB 1.380 40.511 39.000 0.218 0.000 1.136 299 F HN 0.598 nan 8.300 nan 0.000 0.470 300 A N 4.446 127.470 122.820 0.341 0.000 2.306 300 A HA 0.688 5.007 4.320 -0.002 0.000 0.314 300 A C -2.600 175.085 177.584 0.168 0.000 1.164 300 A CA -1.852 50.312 52.037 0.211 0.000 0.822 300 A CB 0.376 19.477 19.000 0.167 0.000 1.130 300 A HN 0.402 nan 8.150 nan 0.000 0.496 301 P HA 0.362 nan 4.420 nan 0.000 0.266 301 P C -0.420 176.931 177.300 0.085 0.000 1.195 301 P CA 0.341 63.500 63.100 0.097 0.000 0.768 301 P CB 0.894 32.645 31.700 0.085 0.000 0.838 302 A N 2.365 125.223 122.820 0.064 0.000 2.423 302 A HA 0.748 5.067 4.320 -0.002 0.000 0.304 302 A C -1.111 176.509 177.584 0.059 0.000 1.104 302 A CA -0.586 51.491 52.037 0.067 0.000 0.757 302 A CB 1.400 20.432 19.000 0.053 0.000 1.313 302 A HN 0.305 nan 8.150 nan 0.000 0.423 303 V N 0.923 120.876 119.914 0.065 0.000 2.789 303 V HA 0.460 4.579 4.120 -0.002 0.000 0.311 303 V C -0.814 175.320 176.094 0.066 0.000 1.073 303 V CA -0.576 61.760 62.300 0.060 0.000 0.921 303 V CB 1.605 33.461 31.823 0.055 0.000 1.009 303 V HN 0.817 nan 8.190 nan 0.000 0.426 304 L N 5.520 126.781 121.223 0.064 0.000 2.283 304 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 304 L C -0.427 176.481 176.870 0.062 0.000 1.073 304 L CA 0.247 55.131 54.840 0.074 0.000 0.822 304 L CB 0.330 42.436 42.059 0.078 0.000 1.186 304 L HN 0.419 nan 8.230 nan 0.000 0.436 305 I N 4.620 125.227 120.570 0.061 0.000 2.312 305 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 305 I C 0.646 176.778 176.117 0.025 0.000 1.008 305 I CA -0.237 61.083 61.300 0.034 0.000 1.226 305 I CB 0.832 38.843 38.000 0.019 0.000 1.371 305 I HN 0.639 nan 8.210 nan 0.000 0.468 306 T N 2.766 117.331 114.554 0.018 0.000 2.919 306 T HA 0.440 4.789 4.350 -0.002 0.000 0.282 306 T C 0.948 175.633 174.700 -0.024 0.000 1.020 306 T CA -0.719 61.389 62.100 0.013 0.000 0.994 306 T CB 2.211 71.106 68.868 0.044 0.000 1.180 306 T HN 0.508 nan 8.240 nan 0.000 0.566 307 K N 0.091 120.472 120.400 -0.032 0.000 2.148 307 K HA -0.019 4.300 4.320 -0.002 0.000 0.204 307 K C 2.002 178.585 176.600 -0.028 0.000 1.050 307 K CA 1.343 57.601 56.287 -0.048 0.000 0.942 307 K CB 0.024 32.494 32.500 -0.051 0.000 0.724 307 K HN 0.671 nan 8.250 nan 0.000 0.446 308 E N 0.453 120.647 120.200 -0.009 0.000 2.276 308 E HA 0.005 4.353 4.350 -0.002 0.000 0.193 308 E C 0.707 177.306 176.600 -0.000 0.000 0.983 308 E CA -0.320 56.078 56.400 -0.003 0.000 0.861 308 E CB 0.120 29.823 29.700 0.005 0.000 0.817 308 E HN 0.258 nan 8.360 nan 0.000 0.485 309 N N 0.000 118.702 118.700 0.003 0.000 1.763 309 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 309 N CA 0.000 53.055 53.050 0.008 0.000 0.885 309 N CB 0.000 38.493 38.487 0.009 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667