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 1z05_1_A DATA FIRST_RESID 10 DATA SEQUENCE DHIKQINAGR VYKLIDQKGP ISRIDLSKES ELAPASITKI TRELIDAHLI DATA SEQUENCE HETTVQEAIS RGRPAVGLQT NNLGWQFLSM RLGRGYLTIA LHELGGEVLI DATA SEQUENCE DTKIDIHEID QDDVLARLLF EIEEFFQTYA AQLDRVTSIA ITLPGLVNSE DATA SEQUENCE QGIVLQMPHY NVKNLALGPE IYKATGLPVF VANDTRAWAL AEKLFGHSQD DATA SEQUENCE VDNSVLISIH HGLGAGIVLD GRVLQGRHGN IGELGHIQID PQGKRCHCGN DATA SEQUENCE YGCLETVASS QAIRDQVTAR IQAGEPSCLA TVEEISIEDI CAAAADGDPL DATA SEQUENCE AVDVIQQLGR YLGAAIAIVI NLFNPEKILI GGVINQAKSI LYPSIEQCIR DATA SEQUENCE EQSLPVYHQD LKLVESRFYK QATMPGAALI KQALYDGLLL MKVVEG 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.343 176.300 0.072 0.000 2.045 10 D CA 0.000 54.027 54.000 0.046 0.000 0.868 10 D CB 0.000 40.828 40.800 0.047 0.000 0.688 11 H N 1.590 120.655 119.070 -0.009 0.000 2.491 11 H HA 0.151 4.704 4.556 -0.004 0.000 0.290 11 H C 1.983 177.308 175.328 -0.006 0.000 1.050 11 H CA 1.275 57.319 56.048 -0.007 0.000 1.309 11 H CB -0.245 29.513 29.762 -0.007 0.000 1.392 11 H HN 0.149 nan 8.280 nan 0.000 0.554 12 I N 0.283 120.849 120.570 -0.007 0.000 2.058 12 I HA -0.303 3.864 4.170 -0.004 0.000 0.235 12 I C 2.403 178.471 176.117 -0.081 0.000 1.053 12 I CA 1.742 63.012 61.300 -0.049 0.000 1.313 12 I CB -0.289 37.707 38.000 -0.006 0.000 1.039 12 I HN 0.138 nan 8.210 nan 0.000 0.396 13 K N 0.190 120.562 120.400 -0.047 0.000 2.057 13 K HA -0.242 4.075 4.320 -0.004 0.000 0.207 13 K C 2.206 178.769 176.600 -0.062 0.000 1.049 13 K CA 1.399 57.660 56.287 -0.044 0.000 0.931 13 K CB -0.288 32.198 32.500 -0.023 0.000 0.714 13 K HN 0.349 nan 8.250 nan 0.000 0.440 14 Q N 0.832 120.589 119.800 -0.071 0.000 2.029 14 Q HA -0.242 4.096 4.340 -0.004 0.000 0.209 14 Q C 2.062 177.999 176.000 -0.105 0.000 0.999 14 Q CA 1.662 57.421 55.803 -0.073 0.000 0.857 14 Q CB -0.002 28.712 28.738 -0.041 0.000 0.926 14 Q HN 0.194 nan 8.270 nan 0.000 0.415 15 I N 1.500 121.950 120.570 -0.200 0.000 2.163 15 I HA -0.279 3.889 4.170 -0.004 0.000 0.243 15 I C 1.990 178.050 176.117 -0.095 0.000 1.085 15 I CA 1.395 62.586 61.300 -0.181 0.000 1.347 15 I CB -1.500 36.326 38.000 -0.291 0.000 1.044 15 I HN 0.327 nan 8.210 nan 0.000 0.408 16 N N 0.929 119.578 118.700 -0.084 0.000 2.188 16 N HA -0.063 4.674 4.740 -0.004 0.000 0.184 16 N C 1.908 177.403 175.510 -0.025 0.000 1.018 16 N CA 1.455 54.475 53.050 -0.049 0.000 0.858 16 N CB -0.252 38.209 38.487 -0.044 0.000 0.989 16 N HN 0.347 nan 8.380 nan 0.000 0.426 17 A N 0.627 123.432 122.820 -0.024 0.000 1.902 17 A HA -0.030 4.288 4.320 -0.004 0.000 0.217 17 A C 2.370 179.973 177.584 0.033 0.000 1.181 17 A CA 1.977 54.014 52.037 -0.000 0.000 0.623 17 A CB -1.213 17.774 19.000 -0.022 0.000 0.818 17 A HN 0.351 nan 8.150 nan 0.000 0.443 18 G N -0.686 108.122 108.800 0.012 0.000 2.418 18 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 18 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 18 G C 1.761 176.697 174.900 0.061 0.000 1.158 18 G CA 0.874 46.010 45.100 0.060 0.000 0.771 18 G HN 0.563 nan 8.290 nan 0.000 0.545 19 R N -0.287 120.213 120.500 0.000 0.000 2.083 19 R HA -0.055 4.283 4.340 -0.004 0.000 0.237 19 R C 2.667 178.945 176.300 -0.037 0.000 1.137 19 R CA 1.333 57.410 56.100 -0.039 0.000 0.951 19 R CB -0.629 29.645 30.300 -0.044 0.000 0.851 19 R HN 0.300 nan 8.270 nan 0.000 0.434 20 V N 0.038 119.953 119.914 0.001 0.000 2.307 20 V HA -0.267 3.851 4.120 -0.004 0.000 0.245 20 V C 1.936 178.046 176.094 0.025 0.000 1.045 20 V CA 1.709 64.013 62.300 0.005 0.000 1.024 20 V CB -0.585 31.250 31.823 0.020 0.000 0.651 20 V HN 0.310 nan 8.190 nan 0.000 0.449 21 Y N 1.164 121.441 120.300 -0.039 0.000 2.181 21 Y HA -0.263 4.285 4.550 -0.003 0.000 0.288 21 Y C 2.638 178.515 175.900 -0.039 0.000 1.146 21 Y CA 2.321 60.415 58.100 -0.010 0.000 1.164 21 Y CB -0.147 38.329 38.460 0.026 0.000 0.982 21 Y HN 0.143 nan 8.280 nan 0.000 0.515 22 K N 0.154 120.514 120.400 -0.067 0.000 2.057 22 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 22 K C 2.030 178.421 176.600 -0.349 0.000 1.049 22 K CA 1.704 57.705 56.287 -0.478 0.000 0.931 22 K CB -0.359 31.666 32.500 -0.791 0.000 0.714 22 K HN 0.427 nan 8.250 nan 0.000 0.440 23 L N 0.828 121.920 121.223 -0.219 0.000 2.012 23 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 23 L C 2.408 179.190 176.870 -0.148 0.000 1.073 23 L CA 1.286 56.032 54.840 -0.157 0.000 0.748 23 L CB -0.355 41.641 42.059 -0.104 0.000 0.891 23 L HN 0.239 nan 8.230 nan 0.000 0.431 24 I N -0.360 120.111 120.570 -0.166 0.000 2.226 24 I HA -0.309 3.858 4.170 -0.004 0.000 0.245 24 I C 2.221 178.223 176.117 -0.191 0.000 1.100 24 I CA 1.393 62.596 61.300 -0.162 0.000 1.374 24 I CB -0.362 37.537 38.000 -0.169 0.000 1.057 24 I HN 0.288 nan 8.210 nan 0.000 0.413 25 D N 0.623 120.847 120.400 -0.294 0.000 2.117 25 D HA -0.206 4.432 4.640 -0.004 0.000 0.197 25 D C 2.212 178.465 176.300 -0.080 0.000 0.987 25 D CA 1.575 55.453 54.000 -0.204 0.000 0.829 25 D CB 0.061 40.758 40.800 -0.171 0.000 0.961 25 D HN 0.346 nan 8.370 nan 0.000 0.460 26 Q N -1.020 118.720 119.800 -0.100 0.000 2.354 26 Q HA 0.114 4.451 4.340 -0.004 0.000 0.203 26 Q C 1.459 177.430 176.000 -0.047 0.000 0.933 26 Q CA 0.576 56.343 55.803 -0.058 0.000 0.901 26 Q CB 0.540 29.224 28.738 -0.090 0.000 1.007 26 Q HN 0.145 nan 8.270 nan 0.000 0.495 27 K N -0.518 119.845 120.400 -0.062 0.000 2.440 27 K HA 0.161 4.479 4.320 -0.004 0.000 0.207 27 K C 0.487 177.067 176.600 -0.035 0.000 1.112 27 K CA -0.092 56.169 56.287 -0.044 0.000 1.036 27 K CB 1.324 33.794 32.500 -0.051 0.000 0.935 27 K HN 0.042 nan 8.250 nan 0.000 0.564 28 G N 3.541 112.317 108.800 -0.041 0.000 2.554 28 G HA2 0.101 4.058 3.960 -0.004 0.000 0.238 28 G HA3 0.101 4.058 3.960 -0.004 0.000 0.238 28 G C -2.320 172.577 174.900 -0.005 0.000 1.259 28 G CA -0.692 44.392 45.100 -0.025 0.000 0.843 28 G HN -0.070 nan 8.290 nan 0.000 0.582 29 P HA 0.251 nan 4.420 nan 0.000 0.271 29 P C -0.577 176.717 177.300 -0.010 0.000 1.220 29 P CA 0.116 63.217 63.100 0.000 0.000 0.768 29 P CB 1.229 32.934 31.700 0.009 0.000 0.848 30 I N 1.639 122.199 120.570 -0.016 0.000 2.656 30 I HA 0.255 4.422 4.170 -0.004 0.000 0.292 30 I C -0.004 176.101 176.117 -0.020 0.000 1.144 30 I CA -0.716 60.572 61.300 -0.020 0.000 1.038 30 I CB 2.239 40.221 38.000 -0.030 0.000 1.244 30 I HN 0.393 nan 8.210 nan 0.000 0.420 31 S N 6.015 121.704 115.700 -0.018 0.000 2.603 31 S HA 0.381 4.849 4.470 -0.004 0.000 0.268 31 S C 0.986 175.576 174.600 -0.017 0.000 1.317 31 S CA -0.439 57.751 58.200 -0.016 0.000 1.012 31 S CB 1.592 64.784 63.200 -0.014 0.000 0.926 31 S HN 0.815 nan 8.310 nan 0.000 0.539 32 R N -0.186 120.305 120.500 -0.015 0.000 2.096 32 R HA -0.029 4.308 4.340 -0.004 0.000 0.235 32 R C 2.021 178.313 176.300 -0.013 0.000 1.127 32 R CA 1.296 57.388 56.100 -0.013 0.000 0.968 32 R CB -0.608 29.685 30.300 -0.011 0.000 0.861 32 R HN 0.718 nan 8.270 nan 0.000 0.440 33 I N 1.515 122.078 120.570 -0.012 0.000 2.226 33 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 33 I C 1.130 177.238 176.117 -0.014 0.000 1.100 33 I CA 1.771 63.063 61.300 -0.012 0.000 1.374 33 I CB -0.167 37.827 38.000 -0.010 0.000 1.057 33 I HN 0.029 nan 8.210 nan 0.000 0.413 34 D N 0.071 120.461 120.400 -0.016 0.000 2.144 34 D HA -0.155 4.482 4.640 -0.004 0.000 0.199 34 D C 2.303 178.589 176.300 -0.023 0.000 0.984 34 D CA 1.303 55.292 54.000 -0.019 0.000 0.834 34 D CB -0.273 40.516 40.800 -0.019 0.000 0.955 34 D HN 0.335 nan 8.370 nan 0.000 0.465 35 L N 0.046 121.255 121.223 -0.023 0.000 2.083 35 L HA -0.154 4.184 4.340 -0.004 0.000 0.209 35 L C 2.469 179.325 176.870 -0.023 0.000 1.083 35 L CA 0.939 55.763 54.840 -0.026 0.000 0.752 35 L CB -0.391 41.653 42.059 -0.024 0.000 0.899 35 L HN 0.019 nan 8.230 nan 0.000 0.433 36 S N -0.126 115.563 115.700 -0.019 0.000 2.368 36 S HA -0.190 4.277 4.470 -0.004 0.000 0.225 36 S C 2.004 176.594 174.600 -0.018 0.000 1.030 36 S CA 1.343 59.533 58.200 -0.017 0.000 0.999 36 S CB 0.007 63.199 63.200 -0.013 0.000 0.844 36 S HN 0.336 nan 8.310 nan 0.000 0.459 37 K N 0.519 120.908 120.400 -0.018 0.000 2.025 37 K HA -0.024 4.294 4.320 -0.004 0.000 0.207 37 K C 2.312 178.899 176.600 -0.021 0.000 1.049 37 K CA 1.234 57.510 56.287 -0.018 0.000 0.933 37 K CB -0.204 32.286 32.500 -0.016 0.000 0.714 37 K HN 0.359 nan 8.250 nan 0.000 0.438 38 E N 0.809 120.994 120.200 -0.025 0.000 2.072 38 E HA -0.124 4.223 4.350 -0.004 0.000 0.191 38 E C 2.153 178.733 176.600 -0.033 0.000 0.985 38 E CA 1.610 57.991 56.400 -0.031 0.000 0.801 38 E CB -0.076 29.602 29.700 -0.037 0.000 0.750 38 E HN 0.311 nan 8.360 nan 0.000 0.452 39 S N -0.093 115.588 115.700 -0.033 0.000 2.496 39 S HA -0.055 4.413 4.470 -0.004 0.000 0.224 39 S C 0.522 175.105 174.600 -0.027 0.000 0.996 39 S CA 0.600 58.780 58.200 -0.033 0.000 0.927 39 S CB -0.093 63.088 63.200 -0.032 0.000 0.774 39 S HN 0.259 nan 8.310 nan 0.000 0.524 40 E N 0.039 120.225 120.200 -0.023 0.000 2.791 40 E HA -0.152 4.195 4.350 -0.004 0.000 0.271 40 E C -0.856 175.733 176.600 -0.018 0.000 1.044 40 E CA 0.523 56.912 56.400 -0.019 0.000 0.814 40 E CB -2.164 27.525 29.700 -0.019 0.000 1.400 40 E HN 0.587 nan 8.360 nan 0.000 0.423 41 L N 0.270 121.482 121.223 -0.018 0.000 2.325 41 L HA 0.660 4.997 4.340 -0.004 0.000 0.278 41 L C 0.792 177.654 176.870 -0.013 0.000 1.023 41 L CA -0.670 54.160 54.840 -0.016 0.000 0.811 41 L CB 1.276 43.325 42.059 -0.018 0.000 1.249 41 L HN 0.139 nan 8.230 nan 0.000 0.431 42 A N 3.583 126.396 122.820 -0.011 0.000 2.483 42 A HA 0.273 4.590 4.320 -0.004 0.000 0.238 42 A C -1.683 175.896 177.584 -0.009 0.000 1.070 42 A CA -0.858 51.173 52.037 -0.009 0.000 0.770 42 A CB -0.139 18.856 19.000 -0.008 0.000 1.008 42 A HN 0.641 nan 8.150 nan 0.000 0.497 43 P HA -0.232 nan 4.420 nan 0.000 0.216 43 P C 1.664 178.960 177.300 -0.006 0.000 1.150 43 P CA 2.437 65.533 63.100 -0.007 0.000 0.843 43 P CB 0.089 31.785 31.700 -0.006 0.000 0.787 44 A N -0.771 122.046 122.820 -0.005 0.000 1.908 44 A HA -0.212 4.106 4.320 -0.004 0.000 0.218 44 A C 2.336 179.917 177.584 -0.005 0.000 1.181 44 A CA 2.380 54.414 52.037 -0.004 0.000 0.627 44 A CB -1.501 17.497 19.000 -0.004 0.000 0.818 44 A HN 0.168 nan 8.150 nan 0.000 0.445 45 S N -0.171 115.525 115.700 -0.006 0.000 2.371 45 S HA -0.062 4.406 4.470 -0.004 0.000 0.224 45 S C 1.806 176.402 174.600 -0.006 0.000 1.029 45 S CA 1.166 59.362 58.200 -0.007 0.000 0.978 45 S CB -0.324 62.870 63.200 -0.010 0.000 0.833 45 S HN 0.458 nan 8.310 nan 0.000 0.466 46 I N 2.271 122.837 120.570 -0.007 0.000 2.208 46 I HA -0.156 4.011 4.170 -0.004 0.000 0.245 46 I C 2.434 178.549 176.117 -0.002 0.000 1.097 46 I CA 1.495 62.792 61.300 -0.005 0.000 1.363 46 I CB -2.073 35.922 38.000 -0.008 0.000 1.051 46 I HN 0.270 nan 8.210 nan 0.000 0.413 47 T N 1.078 115.631 114.554 -0.002 0.000 2.652 47 T HA -0.196 4.152 4.350 -0.004 0.000 0.267 47 T C 1.979 176.679 174.700 0.001 0.000 1.039 47 T CA 1.411 63.511 62.100 -0.001 0.000 1.153 47 T CB -0.128 68.739 68.868 -0.001 0.000 0.863 47 T HN 0.322 nan 8.240 nan 0.000 0.428 48 K N 0.387 120.787 120.400 -0.000 0.000 2.026 48 K HA -0.015 4.302 4.320 -0.004 0.000 0.208 48 K C 2.269 178.870 176.600 0.001 0.000 1.048 48 K CA 1.231 57.518 56.287 0.000 0.000 0.929 48 K CB -0.369 32.130 32.500 -0.002 0.000 0.713 48 K HN 0.332 nan 8.250 nan 0.000 0.439 49 I N 1.100 121.672 120.570 0.002 0.000 2.142 49 I HA -0.287 3.881 4.170 -0.004 0.000 0.240 49 I C 2.662 178.789 176.117 0.016 0.000 1.078 49 I CA 1.726 63.030 61.300 0.006 0.000 1.343 49 I CB -0.701 37.303 38.000 0.006 0.000 1.046 49 I HN 0.324 nan 8.210 nan 0.000 0.405 50 T N -1.017 113.546 114.554 0.016 0.000 2.788 50 T HA -0.216 4.131 4.350 -0.004 0.000 0.268 50 T C 1.985 176.697 174.700 0.020 0.000 1.044 50 T CA 1.104 63.218 62.100 0.024 0.000 1.139 50 T CB -0.336 68.541 68.868 0.015 0.000 0.867 50 T HN 0.102 nan 8.240 nan 0.000 0.454 51 R N 1.825 122.331 120.500 0.011 0.000 2.073 51 R HA -0.024 4.313 4.340 -0.004 0.000 0.234 51 R C 2.359 178.660 176.300 0.002 0.000 1.134 51 R CA 1.773 57.876 56.100 0.006 0.000 0.952 51 R CB -0.811 29.491 30.300 0.004 0.000 0.850 51 R HN 0.635 nan 8.270 nan 0.000 0.433 52 E N 0.044 120.245 120.200 0.002 0.000 2.077 52 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 52 E C 2.032 178.630 176.600 -0.003 0.000 0.989 52 E CA 1.513 57.911 56.400 -0.004 0.000 0.800 52 E CB -0.182 29.516 29.700 -0.004 0.000 0.746 52 E HN 0.346 nan 8.360 nan 0.000 0.452 53 L N 0.504 121.736 121.223 0.016 0.000 2.093 53 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 53 L C 2.483 179.385 176.870 0.054 0.000 1.085 53 L CA 0.700 55.564 54.840 0.041 0.000 0.755 53 L CB -0.328 41.784 42.059 0.088 0.000 0.904 53 L HN 0.114 nan 8.230 nan 0.000 0.435 54 I N 0.032 120.627 120.570 0.042 0.000 2.179 54 I HA -0.298 3.870 4.170 -0.004 0.000 0.242 54 I C 2.081 178.158 176.117 -0.065 0.000 1.088 54 I CA 1.329 62.656 61.300 0.043 0.000 1.357 54 I CB -0.329 37.695 38.000 0.040 0.000 1.051 54 I HN 0.237 nan 8.210 nan 0.000 0.409 55 D N 0.898 121.239 120.400 -0.098 0.000 2.218 55 D HA -0.121 4.517 4.640 -0.004 0.000 0.204 55 D C 2.037 178.127 176.300 -0.349 0.000 0.976 55 D CA 1.363 55.242 54.000 -0.202 0.000 0.853 55 D CB -0.103 40.648 40.800 -0.081 0.000 0.939 55 D HN 0.370 nan 8.370 nan 0.000 0.481 56 A N -0.263 122.463 122.820 -0.157 0.000 2.208 56 A HA -0.020 4.298 4.320 -0.004 0.000 0.209 56 A C 0.014 177.710 177.584 0.186 0.000 1.161 56 A CA 0.367 52.398 52.037 -0.010 0.000 0.782 56 A CB -0.711 18.305 19.000 0.025 0.000 0.816 56 A HN 0.397 nan 8.150 nan 0.000 0.477 57 H N -2.651 116.595 119.070 0.294 0.000 2.862 57 H HA -0.152 4.401 4.556 -0.004 0.000 0.290 57 H C 0.733 176.384 175.328 0.540 0.000 1.211 57 H CA 0.735 57.015 56.048 0.387 0.000 1.140 57 H CB -2.127 27.849 29.762 0.357 0.000 1.341 57 H HN 0.462 nan 8.280 nan 0.000 0.392 58 L N -0.128 121.313 121.223 0.364 0.000 2.307 58 L HA 0.212 4.549 4.340 -0.004 0.000 0.211 58 L C 1.327 178.393 176.870 0.326 0.000 1.099 58 L CA 0.898 55.874 54.840 0.227 0.000 0.816 58 L CB 0.286 42.341 42.059 -0.006 0.000 0.952 58 L HN 0.397 nan 8.230 nan 0.000 0.455 59 I N -4.814 115.928 120.570 0.287 0.000 3.042 59 I HA 0.482 4.649 4.170 -0.004 0.000 0.310 59 I C -0.944 175.342 176.117 0.281 0.000 1.117 59 I CA -0.740 60.706 61.300 0.243 0.000 1.003 59 I CB 2.457 40.553 38.000 0.160 0.000 1.228 59 I HN -0.164 nan 8.210 nan 0.000 0.443 60 H N 1.910 121.054 119.070 0.122 0.000 2.996 60 H HA 0.503 5.056 4.556 -0.004 0.000 0.368 60 H C -1.957 173.414 175.328 0.073 0.000 1.185 60 H CA -0.392 55.722 56.048 0.111 0.000 1.160 60 H CB 2.759 32.596 29.762 0.125 0.000 1.820 60 H HN 0.946 nan 8.280 nan 0.000 0.547 61 E N 2.042 121.858 120.200 -0.639 0.000 2.416 61 E HA 0.389 4.737 4.350 -0.004 0.000 0.273 61 E C -1.365 174.886 176.600 -0.581 0.000 0.935 61 E CA -1.137 55.005 56.400 -0.429 0.000 0.784 61 E CB 2.175 31.763 29.700 -0.187 0.000 1.301 61 E HN 0.337 nan 8.360 nan 0.000 0.454 62 T N 2.023 116.436 114.554 -0.234 0.000 2.753 62 T HA 0.273 4.621 4.350 -0.004 0.000 0.297 62 T C -0.001 174.656 174.700 -0.072 0.000 0.981 62 T CA -0.499 61.535 62.100 -0.110 0.000 0.956 62 T CB 0.620 69.482 68.868 -0.011 0.000 0.936 62 T HN 0.591 nan 8.240 nan 0.000 0.463 63 T N 0.448 114.966 114.554 -0.060 0.000 2.813 63 T HA 0.192 4.539 4.350 -0.004 0.000 0.297 63 T C 1.744 176.435 174.700 -0.015 0.000 1.036 63 T CA -0.770 61.310 62.100 -0.034 0.000 1.044 63 T CB 0.552 69.406 68.868 -0.022 0.000 0.993 63 T HN 0.163 nan 8.240 nan 0.000 0.535 64 V N 1.465 121.373 119.914 -0.010 0.000 2.287 64 V HA -0.207 3.911 4.120 -0.004 0.000 0.248 64 V C 3.042 179.137 176.094 0.002 0.000 1.053 64 V CA 2.402 64.700 62.300 -0.003 0.000 1.027 64 V CB -1.148 30.674 31.823 -0.002 0.000 0.646 64 V HN 1.016 nan 8.190 nan 0.000 0.447 65 Q N -0.242 119.560 119.800 0.004 0.000 2.084 65 Q HA -0.253 4.085 4.340 -0.004 0.000 0.202 65 Q C 2.254 178.261 176.000 0.012 0.000 0.978 65 Q CA 2.118 57.926 55.803 0.008 0.000 0.844 65 Q CB -0.093 28.651 28.738 0.010 0.000 0.898 65 Q HN 0.728 nan 8.270 nan 0.000 0.426 66 E N -0.165 120.043 120.200 0.014 0.000 2.077 66 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 66 E C 1.950 178.562 176.600 0.020 0.000 0.989 66 E CA 0.868 57.282 56.400 0.022 0.000 0.800 66 E CB -0.175 29.541 29.700 0.027 0.000 0.746 66 E HN 0.479 nan 8.360 nan 0.000 0.452 67 A N 1.223 124.051 122.820 0.014 0.000 1.883 67 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 67 A C 2.192 179.783 177.584 0.013 0.000 1.186 67 A CA 1.378 53.423 52.037 0.013 0.000 0.624 67 A CB -0.652 18.352 19.000 0.008 0.000 0.822 67 A HN 0.141 nan 8.150 nan 0.000 0.444 68 I N -1.023 119.553 120.570 0.011 0.000 2.202 68 I HA -0.190 3.977 4.170 -0.004 0.000 0.242 68 I C 2.821 178.945 176.117 0.012 0.000 1.091 68 I CA 1.400 62.706 61.300 0.010 0.000 1.368 68 I CB -0.320 37.685 38.000 0.008 0.000 1.058 68 I HN 0.389 nan 8.210 nan 0.000 0.410 69 S N 0.852 116.561 115.700 0.014 0.000 2.359 69 S HA -0.165 4.303 4.470 -0.004 0.000 0.224 69 S C 2.014 176.623 174.600 0.016 0.000 1.035 69 S CA 1.556 59.765 58.200 0.015 0.000 1.018 69 S CB -0.126 63.085 63.200 0.018 0.000 0.876 69 S HN 0.365 nan 8.310 nan 0.000 0.448 70 R N -0.372 120.140 120.500 0.019 0.000 2.397 70 R HA 0.265 4.603 4.340 -0.004 0.000 0.241 70 R C 1.125 177.436 176.300 0.018 0.000 0.914 70 R CA 0.477 56.589 56.100 0.020 0.000 1.071 70 R CB 0.276 30.591 30.300 0.026 0.000 1.116 70 R HN 0.466 nan 8.270 nan 0.000 0.524 71 G N 2.874 111.684 108.800 0.016 0.000 2.272 71 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.280 71 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.280 71 G C -0.146 174.763 174.900 0.015 0.000 1.067 71 G CA 0.716 45.824 45.100 0.014 0.000 0.902 71 G HN 0.475 nan 8.290 nan 0.000 0.500 72 R N -1.577 118.934 120.500 0.018 0.000 2.888 72 R HA 0.831 5.169 4.340 -0.004 0.000 0.264 72 R C -3.103 173.208 176.300 0.018 0.000 1.045 72 R CA -2.245 53.867 56.100 0.020 0.000 0.962 72 R CB 1.024 31.339 30.300 0.026 0.000 1.210 72 R HN 0.044 nan 8.270 nan 0.000 0.479 73 P HA 0.141 nan 4.420 nan 0.000 0.275 73 P C -0.822 176.485 177.300 0.012 0.000 1.228 73 P CA -0.400 62.708 63.100 0.013 0.000 0.786 73 P CB 0.914 32.623 31.700 0.014 0.000 0.927 74 A N 2.438 125.261 122.820 0.005 0.000 2.488 74 A HA 0.410 4.728 4.320 -0.004 0.000 0.249 74 A C -0.210 177.372 177.584 -0.003 0.000 1.083 74 A CA 0.102 52.138 52.037 -0.002 0.000 0.768 74 A CB -0.274 18.723 19.000 -0.005 0.000 1.017 74 A HN 0.379 nan 8.150 nan 0.000 0.496 75 V N 2.606 122.514 119.914 -0.011 0.000 2.638 75 V HA 0.597 4.715 4.120 -0.004 0.000 0.306 75 V C 1.026 177.106 176.094 -0.024 0.000 1.052 75 V CA -0.228 62.068 62.300 -0.007 0.000 0.885 75 V CB 1.629 33.460 31.823 0.013 0.000 0.999 75 V HN 1.249 nan 8.190 nan 0.000 0.424 76 G N 2.867 111.658 108.800 -0.015 0.000 2.683 76 G HA2 0.426 4.384 3.960 -0.004 0.000 0.260 76 G HA3 0.426 4.384 3.960 -0.004 0.000 0.260 76 G C -0.250 174.637 174.900 -0.021 0.000 1.238 76 G CA -0.650 44.438 45.100 -0.020 0.000 0.934 76 G HN 0.640 nan 8.290 nan 0.000 0.534 77 L N 0.326 121.536 121.223 -0.022 0.000 2.453 77 L HA 0.239 4.576 4.340 -0.004 0.000 0.272 77 L C 0.673 177.544 176.870 0.002 0.000 1.182 77 L CA 0.400 55.232 54.840 -0.012 0.000 0.858 77 L CB 0.434 42.487 42.059 -0.011 0.000 1.120 77 L HN 0.512 nan 8.230 nan 0.000 0.474 78 Q N 0.827 120.649 119.800 0.035 0.000 2.456 78 Q HA 0.391 4.729 4.340 -0.004 0.000 0.283 78 Q C -0.625 175.413 176.000 0.063 0.000 1.084 78 Q CA -0.956 54.870 55.803 0.040 0.000 0.801 78 Q CB 2.346 31.129 28.738 0.075 0.000 1.434 78 Q HN 0.683 nan 8.270 nan 0.000 0.419 79 T N -0.887 113.676 114.554 0.015 0.000 2.930 79 T HA 0.132 4.480 4.350 -0.004 0.000 0.306 79 T C 0.197 174.999 174.700 0.170 0.000 1.045 79 T CA -0.492 61.640 62.100 0.054 0.000 1.134 79 T CB 0.355 69.200 68.868 -0.039 0.000 0.961 79 T HN 0.505 nan 8.240 nan 0.000 0.545 80 N N 1.868 120.728 118.700 0.266 0.000 3.194 80 N HA 0.224 4.961 4.740 -0.004 0.000 0.271 80 N C 0.457 176.229 175.510 0.437 0.000 1.308 80 N CA -0.650 52.586 53.050 0.310 0.000 1.042 80 N CB -0.260 38.442 38.487 0.359 0.000 1.310 80 N HN 0.507 nan 8.380 nan 0.000 0.502 81 N N 0.363 119.270 118.700 0.344 0.000 2.331 81 N HA -0.044 4.693 4.740 -0.004 0.000 0.180 81 N C 0.017 175.743 175.510 0.359 0.000 1.019 81 N CA 0.305 53.596 53.050 0.402 0.000 0.881 81 N CB -0.038 38.612 38.487 0.271 0.000 0.972 81 N HN 0.406 nan 8.380 nan 0.000 0.435 82 L N 0.374 121.716 121.223 0.199 0.000 2.477 82 L HA 0.288 4.625 4.340 -0.004 0.000 0.272 82 L C 1.318 178.168 176.870 -0.033 0.000 1.157 82 L CA 0.793 55.678 54.840 0.076 0.000 0.889 82 L CB 0.066 42.142 42.059 0.029 0.000 1.158 82 L HN 0.455 nan 8.230 nan 0.000 0.473 83 G N 2.668 111.429 108.800 -0.065 0.000 2.259 83 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.217 83 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.217 83 G C -0.135 174.637 174.900 -0.214 0.000 1.001 83 G CA -0.059 44.912 45.100 -0.215 0.000 0.627 83 G HN 0.534 nan 8.290 nan 0.000 0.501 84 W N 1.782 123.128 121.300 0.077 0.000 2.365 84 W HA 0.751 5.408 4.660 -0.004 0.000 0.316 84 W C 0.615 177.197 176.519 0.105 0.000 1.164 84 W CA -0.577 56.833 57.345 0.107 0.000 1.204 84 W CB 0.890 30.433 29.460 0.139 0.000 1.213 84 W HN 0.215 nan 8.180 nan 0.000 0.539 85 Q N 1.961 121.997 119.800 0.393 0.000 2.615 85 Q HA 0.677 5.014 4.340 -0.004 0.000 0.298 85 Q C -1.215 174.975 176.000 0.316 0.000 1.023 85 Q CA -1.210 54.721 55.803 0.214 0.000 0.768 85 Q CB 2.904 31.692 28.738 0.085 0.000 1.500 85 Q HN 0.440 nan 8.270 nan 0.000 0.441 86 F N -1.813 118.216 119.950 0.131 0.000 2.668 86 F HA 0.653 5.178 4.527 -0.005 0.000 0.309 86 F C -1.910 173.925 175.800 0.058 0.000 1.117 86 F CA -1.298 56.758 58.000 0.094 0.000 0.951 86 F CB 0.980 40.003 39.000 0.037 0.000 1.323 86 F HN 0.304 nan 8.300 nan 0.000 0.451 87 L N 2.237 123.598 121.223 0.230 0.000 2.307 87 L HA 0.595 4.932 4.340 -0.004 0.000 0.282 87 L C -0.111 176.869 176.870 0.184 0.000 1.051 87 L CA -0.723 54.157 54.840 0.067 0.000 0.804 87 L CB 1.705 43.758 42.059 -0.010 0.000 1.197 87 L HN 0.837 nan 8.230 nan 0.000 0.431 88 S N 4.066 119.809 115.700 0.073 0.000 2.561 88 S HA 0.742 5.209 4.470 -0.004 0.000 0.303 88 S C -0.662 173.932 174.600 -0.009 0.000 1.110 88 S CA -0.657 57.571 58.200 0.047 0.000 1.034 88 S CB 0.981 64.140 63.200 -0.067 0.000 1.010 88 S HN 0.517 nan 8.310 nan 0.000 0.482 89 M N 3.648 123.239 119.600 -0.015 0.000 2.535 89 M HA 0.544 5.022 4.480 -0.004 0.000 0.314 89 M C -0.414 175.874 176.300 -0.020 0.000 1.153 89 M CA -0.680 54.601 55.300 -0.032 0.000 0.924 89 M CB 2.414 34.991 32.600 -0.038 0.000 1.710 89 M HN 0.570 nan 8.290 nan 0.000 0.451 90 R N 2.080 122.573 120.500 -0.011 0.000 2.480 90 R HA 0.547 4.885 4.340 -0.004 0.000 0.306 90 R C -1.889 174.369 176.300 -0.069 0.000 0.958 90 R CA -0.776 55.310 56.100 -0.022 0.000 0.861 90 R CB 1.351 31.659 30.300 0.014 0.000 1.171 90 R HN 0.660 nan 8.270 nan 0.000 0.445 91 L N 4.954 126.110 121.223 -0.111 0.000 2.282 91 L HA 0.478 4.815 4.340 -0.004 0.000 0.287 91 L C -0.136 176.585 176.870 -0.249 0.000 1.075 91 L CA 0.242 54.976 54.840 -0.177 0.000 0.839 91 L CB 0.920 42.879 42.059 -0.167 0.000 1.219 91 L HN 0.801 nan 8.230 nan 0.000 0.434 92 G N 4.025 112.436 108.800 -0.647 0.000 2.613 92 G HA2 0.408 4.365 3.960 -0.004 0.000 0.303 92 G HA3 0.408 4.365 3.960 -0.004 0.000 0.303 92 G C -0.575 173.917 174.900 -0.680 0.000 1.312 92 G CA -0.999 43.555 45.100 -0.909 0.000 1.036 92 G HN 0.559 nan 8.290 nan 0.000 0.513 93 R N -0.000 120.169 120.500 -0.551 0.000 2.351 93 R HA 0.390 4.728 4.340 -0.004 0.000 0.321 93 R C 1.056 176.925 176.300 -0.717 0.000 1.182 93 R CA 0.972 56.638 56.100 -0.724 0.000 1.011 93 R CB 0.218 30.220 30.300 -0.497 0.000 1.048 93 R HN 1.024 nan 8.270 nan 0.000 0.490 94 G N 1.901 110.194 108.800 -0.845 0.000 2.141 94 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.242 94 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.242 94 G C -0.411 174.567 174.900 0.129 0.000 0.982 94 G CA 0.515 45.483 45.100 -0.221 0.000 0.662 94 G HN 0.686 nan 8.290 nan 0.000 0.527 95 Y N -2.637 117.684 120.300 0.036 0.000 2.638 95 Y HA 0.819 5.366 4.550 -0.004 0.000 0.335 95 Y C -1.179 174.762 175.900 0.069 0.000 1.155 95 Y CA -2.277 55.858 58.100 0.059 0.000 1.046 95 Y CB 1.239 39.711 38.460 0.020 0.000 1.303 95 Y HN 0.643 nan 8.280 nan 0.000 0.460 96 L N 1.804 123.174 121.223 0.246 0.000 2.409 96 L HA 0.746 5.083 4.340 -0.004 0.000 0.272 96 L C -1.184 175.816 176.870 0.218 0.000 0.980 96 L CA -0.124 54.796 54.840 0.133 0.000 0.826 96 L CB 2.273 44.369 42.059 0.062 0.000 1.268 96 L HN 0.867 nan 8.230 nan 0.000 0.407 97 T N 6.474 121.139 114.554 0.186 0.000 2.771 97 T HA 0.647 4.995 4.350 -0.004 0.000 0.281 97 T C -0.238 174.467 174.700 0.008 0.000 0.982 97 T CA -0.025 62.144 62.100 0.116 0.000 0.978 97 T CB 0.637 69.581 68.868 0.125 0.000 0.930 97 T HN 0.438 nan 8.240 nan 0.000 0.447 98 I N 2.757 123.300 120.570 -0.046 0.000 2.418 98 I HA 0.669 4.836 4.170 -0.004 0.000 0.287 98 I C -0.065 175.903 176.117 -0.249 0.000 1.008 98 I CA -0.919 60.243 61.300 -0.231 0.000 1.104 98 I CB 1.596 39.334 38.000 -0.437 0.000 1.264 98 I HN 0.643 nan 8.210 nan 0.000 0.438 99 A N 6.287 128.969 122.820 -0.230 0.000 2.386 99 A HA 0.792 5.109 4.320 -0.004 0.000 0.311 99 A C -1.313 176.174 177.584 -0.161 0.000 1.068 99 A CA -0.547 51.396 52.037 -0.156 0.000 0.743 99 A CB 1.684 20.640 19.000 -0.074 0.000 1.258 99 A HN 0.624 nan 8.150 nan 0.000 0.429 100 L N 2.200 123.336 121.223 -0.144 0.000 2.275 100 L HA 0.669 5.006 4.340 -0.004 0.000 0.288 100 L C -0.769 175.923 176.870 -0.296 0.000 1.046 100 L CA 0.181 54.933 54.840 -0.146 0.000 0.805 100 L CB 0.546 42.583 42.059 -0.036 0.000 1.193 100 L HN 0.764 nan 8.230 nan 0.000 0.426 101 H N 2.034 120.750 119.070 -0.589 0.000 2.621 101 H HA 0.479 5.032 4.556 -0.005 0.000 0.360 101 H C -0.674 174.293 175.328 -0.602 0.000 1.163 101 H CA -0.671 54.938 56.048 -0.731 0.000 1.194 101 H CB 1.268 30.173 29.762 -1.428 0.000 1.649 101 H HN 0.613 nan 8.280 nan 0.000 0.532 102 E N 1.247 121.324 120.200 -0.205 0.000 2.404 102 E HA -0.042 4.306 4.350 -0.004 0.000 0.261 102 E C 0.702 177.364 176.600 0.103 0.000 1.074 102 E CA -0.244 56.139 56.400 -0.028 0.000 0.917 102 E CB 1.105 30.820 29.700 0.025 0.000 0.965 102 E HN 0.369 nan 8.360 nan 0.000 0.433 103 L N 2.831 124.227 121.223 0.288 0.000 2.081 103 L HA -0.128 4.210 4.340 -0.004 0.000 0.212 103 L C 2.002 179.121 176.870 0.414 0.000 1.080 103 L CA 2.268 57.384 54.840 0.459 0.000 0.754 103 L CB -0.708 41.580 42.059 0.381 0.000 0.893 103 L HN 0.763 nan 8.230 nan 0.000 0.433 104 G N -2.118 106.865 108.800 0.305 0.000 2.535 104 G HA2 0.158 4.115 3.960 -0.004 0.000 0.218 104 G HA3 0.158 4.115 3.960 -0.004 0.000 0.218 104 G C 1.236 176.321 174.900 0.309 0.000 1.122 104 G CA 0.679 45.949 45.100 0.282 0.000 0.769 104 G HN 0.808 nan 8.290 nan 0.000 0.549 105 G N -0.795 108.180 108.800 0.292 0.000 2.284 105 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.201 105 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.201 105 G C 0.110 175.062 174.900 0.087 0.000 0.998 105 G CA 0.215 45.420 45.100 0.175 0.000 0.651 105 G HN 0.599 nan 8.290 nan 0.000 0.489 106 E N 0.911 121.118 120.200 0.011 0.000 2.373 106 E HA 0.458 4.806 4.350 -0.004 0.000 0.267 106 E C 0.612 177.041 176.600 -0.285 0.000 1.032 106 E CA -0.316 56.026 56.400 -0.097 0.000 0.889 106 E CB 0.972 30.640 29.700 -0.054 0.000 0.984 106 E HN 0.157 nan 8.360 nan 0.000 0.425 107 V N 6.580 126.235 119.914 -0.431 0.000 2.555 107 V HA -0.005 4.112 4.120 -0.004 0.000 0.286 107 V C 1.086 176.965 176.094 -0.360 0.000 1.044 107 V CA 0.239 62.155 62.300 -0.640 0.000 1.026 107 V CB 0.880 32.370 31.823 -0.554 0.000 0.981 107 V HN 0.754 nan 8.190 nan 0.000 0.480 108 L N 4.944 125.963 121.223 -0.341 0.000 2.349 108 L HA 0.422 4.760 4.340 -0.004 0.000 0.200 108 L C 0.243 176.988 176.870 -0.208 0.000 1.064 108 L CA 0.790 55.498 54.840 -0.219 0.000 0.821 108 L CB 0.222 42.174 42.059 -0.179 0.000 1.027 108 L HN 0.441 nan 8.230 nan 0.000 0.476 109 I N 0.132 120.560 120.570 -0.236 0.000 2.686 109 I HA 0.291 4.459 4.170 -0.004 0.000 0.295 109 I C -1.765 174.237 176.117 -0.191 0.000 1.114 109 I CA -0.755 60.401 61.300 -0.241 0.000 1.038 109 I CB 2.488 40.250 38.000 -0.397 0.000 1.238 109 I HN 0.036 nan 8.210 nan 0.000 0.420 110 D N 2.873 123.183 120.400 -0.150 0.000 2.859 110 D HA 0.532 5.170 4.640 -0.004 0.000 0.223 110 D C -1.069 175.216 176.300 -0.025 0.000 1.218 110 D CA -0.474 53.474 54.000 -0.085 0.000 0.850 110 D CB 2.263 42.996 40.800 -0.112 0.000 1.656 110 D HN 0.499 nan 8.370 nan 0.000 0.484 111 T N -1.628 112.952 114.554 0.044 0.000 2.912 111 T HA 0.584 4.932 4.350 -0.004 0.000 0.299 111 T C -0.580 174.164 174.700 0.073 0.000 1.052 111 T CA -0.986 61.167 62.100 0.088 0.000 0.996 111 T CB 2.392 71.384 68.868 0.206 0.000 1.070 111 T HN 0.483 nan 8.240 nan 0.000 0.465 112 K N 2.629 123.061 120.400 0.052 0.000 2.274 112 K HA 0.661 4.979 4.320 -0.004 0.000 0.262 112 K C -1.365 175.287 176.600 0.086 0.000 0.961 112 K CA -0.972 55.345 56.287 0.050 0.000 0.833 112 K CB 0.842 33.307 32.500 -0.058 0.000 1.102 112 K HN 0.668 nan 8.250 nan 0.000 0.436 113 I N 3.435 124.090 120.570 0.141 0.000 2.418 113 I HA 0.162 4.329 4.170 -0.004 0.000 0.287 113 I C -0.514 175.711 176.117 0.180 0.000 1.008 113 I CA -0.859 60.530 61.300 0.148 0.000 1.104 113 I CB 1.736 39.829 38.000 0.155 0.000 1.264 113 I HN 0.500 nan 8.210 nan 0.000 0.438 114 D N 6.732 127.226 120.400 0.156 0.000 2.389 114 D HA 0.296 4.934 4.640 -0.004 0.000 0.247 114 D C -0.327 176.091 176.300 0.196 0.000 1.128 114 D CA 0.319 54.427 54.000 0.179 0.000 0.884 114 D CB 1.292 42.174 40.800 0.136 0.000 1.194 114 D HN 0.124 nan 8.370 nan 0.000 0.441 115 I N 3.546 124.245 120.570 0.213 0.000 2.439 115 I HA 0.031 4.199 4.170 -0.004 0.000 0.285 115 I C 1.176 177.432 176.117 0.231 0.000 1.021 115 I CA -0.552 60.869 61.300 0.200 0.000 1.091 115 I CB 1.392 39.507 38.000 0.190 0.000 1.242 115 I HN 0.522 nan 8.210 nan 0.000 0.439 116 H N 3.523 122.679 119.070 0.143 0.000 2.563 116 H HA 0.261 4.815 4.556 -0.004 0.000 0.264 116 H C -0.182 175.218 175.328 0.120 0.000 0.957 116 H CA -0.211 55.910 56.048 0.121 0.000 1.173 116 H CB 0.551 30.359 29.762 0.077 0.000 1.420 116 H HN 0.412 nan 8.280 nan 0.000 0.551 117 E N 0.672 120.644 120.200 -0.379 0.000 2.398 117 E HA 0.094 4.442 4.350 -0.004 0.000 0.263 117 E C 0.758 177.390 176.600 0.053 0.000 1.046 117 E CA -0.064 56.184 56.400 -0.254 0.000 0.908 117 E CB 1.148 30.700 29.700 -0.247 0.000 0.963 117 E HN 0.221 nan 8.360 nan 0.000 0.431 118 I N 0.411 120.995 120.570 0.024 0.000 3.873 118 I HA 0.073 4.241 4.170 -0.004 0.000 0.284 118 I C -0.018 176.144 176.117 0.076 0.000 1.186 118 I CA 0.290 61.622 61.300 0.053 0.000 1.362 118 I CB -0.216 37.740 38.000 -0.073 0.000 1.432 118 I HN 0.408 nan 8.210 nan 0.000 0.454 119 D N 2.212 122.616 120.400 0.006 0.000 2.302 119 D HA 0.055 4.692 4.640 -0.004 0.000 0.248 119 D C 1.072 177.354 176.300 -0.030 0.000 1.094 119 D CA 0.048 54.041 54.000 -0.012 0.000 0.897 119 D CB 1.700 42.484 40.800 -0.027 0.000 1.200 119 D HN 0.130 nan 8.370 nan 0.000 0.429 120 Q N 1.579 121.359 119.800 -0.033 0.000 2.047 120 Q HA -0.263 4.075 4.340 -0.004 0.000 0.211 120 Q C 0.675 176.628 176.000 -0.079 0.000 1.005 120 Q CA 1.919 57.687 55.803 -0.058 0.000 0.866 120 Q CB 0.174 28.885 28.738 -0.045 0.000 0.938 120 Q HN 0.412 nan 8.270 nan 0.000 0.414 121 D N 0.210 120.569 120.400 -0.068 0.000 2.123 121 D HA -0.150 4.487 4.640 -0.004 0.000 0.196 121 D C 1.519 177.755 176.300 -0.106 0.000 0.992 121 D CA 1.357 55.311 54.000 -0.077 0.000 0.833 121 D CB -0.325 40.439 40.800 -0.061 0.000 0.954 121 D HN 0.386 nan 8.370 nan 0.000 0.455 122 D N 0.062 120.399 120.400 -0.105 0.000 2.149 122 D HA -0.066 4.572 4.640 -0.004 0.000 0.201 122 D C 2.340 178.543 176.300 -0.161 0.000 0.972 122 D CA 0.329 54.248 54.000 -0.135 0.000 0.835 122 D CB -0.077 40.655 40.800 -0.114 0.000 0.966 122 D HN 0.082 nan 8.370 nan 0.000 0.476 123 V N 1.550 121.375 119.914 -0.147 0.000 2.295 123 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 123 V C 2.544 178.525 176.094 -0.187 0.000 1.049 123 V CA 1.198 63.382 62.300 -0.193 0.000 1.024 123 V CB -0.487 31.167 31.823 -0.283 0.000 0.648 123 V HN 0.114 nan 8.190 nan 0.000 0.447 124 L N 0.799 121.926 121.223 -0.159 0.000 2.027 124 L HA -0.052 4.285 4.340 -0.004 0.000 0.206 124 L C 2.461 179.253 176.870 -0.131 0.000 1.074 124 L CA 2.330 57.094 54.840 -0.127 0.000 0.745 124 L CB -0.934 41.066 42.059 -0.098 0.000 0.898 124 L HN 0.209 nan 8.230 nan 0.000 0.433 125 A N -0.290 122.419 122.820 -0.185 0.000 1.908 125 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 125 A C 2.445 179.782 177.584 -0.411 0.000 1.181 125 A CA 1.982 53.830 52.037 -0.316 0.000 0.627 125 A CB -0.662 18.106 19.000 -0.387 0.000 0.818 125 A HN 0.495 nan 8.150 nan 0.000 0.445 126 R N -0.171 120.160 120.500 -0.281 0.000 2.075 126 R HA -0.014 4.324 4.340 -0.004 0.000 0.232 126 R C 1.995 178.289 176.300 -0.011 0.000 1.126 126 R CA 1.753 57.759 56.100 -0.157 0.000 0.963 126 R CB -0.884 29.347 30.300 -0.114 0.000 0.858 126 R HN 0.516 nan 8.270 nan 0.000 0.435 127 L N -0.154 121.045 121.223 -0.039 0.000 2.046 127 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 127 L C 1.905 178.821 176.870 0.077 0.000 1.077 127 L CA 1.413 56.256 54.840 0.006 0.000 0.747 127 L CB -0.164 41.864 42.059 -0.053 0.000 0.896 127 L HN 0.265 nan 8.230 nan 0.000 0.432 128 L N -1.531 119.744 121.223 0.086 0.000 2.056 128 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 128 L C 2.464 179.514 176.870 0.299 0.000 1.078 128 L CA 0.835 55.770 54.840 0.159 0.000 0.749 128 L CB -0.637 41.504 42.059 0.136 0.000 0.901 128 L HN 0.183 nan 8.230 nan 0.000 0.433 129 F N 0.738 120.710 119.950 0.037 0.000 2.161 129 F HA -0.193 4.331 4.527 -0.004 0.000 0.300 129 F C 2.700 178.552 175.800 0.087 0.000 1.089 129 F CA 1.099 59.131 58.000 0.053 0.000 1.282 129 F CB -0.517 38.509 39.000 0.044 0.000 1.010 129 F HN 0.100 nan 8.300 nan 0.000 0.485 130 E N -0.052 120.321 120.200 0.287 0.000 2.152 130 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 130 E C 2.545 179.299 176.600 0.257 0.000 0.983 130 E CA 0.720 57.260 56.400 0.234 0.000 0.818 130 E CB -0.389 29.421 29.700 0.183 0.000 0.758 130 E HN 0.394 nan 8.360 nan 0.000 0.467 131 I N 1.251 121.961 120.570 0.233 0.000 2.202 131 I HA -0.254 3.913 4.170 -0.004 0.000 0.242 131 I C 2.698 179.059 176.117 0.406 0.000 1.091 131 I CA 1.178 62.655 61.300 0.295 0.000 1.368 131 I CB -0.264 37.871 38.000 0.225 0.000 1.058 131 I HN 0.122 nan 8.210 nan 0.000 0.410 132 E N 1.235 121.588 120.200 0.255 0.000 2.049 132 E HA -0.351 3.997 4.350 -0.004 0.000 0.198 132 E C 2.041 178.769 176.600 0.213 0.000 1.007 132 E CA 2.097 58.605 56.400 0.181 0.000 0.809 132 E CB -0.053 29.671 29.700 0.040 0.000 0.749 132 E HN 0.398 nan 8.360 nan 0.000 0.450 133 E N -0.040 120.269 120.200 0.181 0.000 2.085 133 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 133 E C 1.841 178.556 176.600 0.191 0.000 0.994 133 E CA 1.504 57.988 56.400 0.140 0.000 0.801 133 E CB -0.576 29.202 29.700 0.130 0.000 0.743 133 E HN 0.414 nan 8.360 nan 0.000 0.453 134 F N -0.466 119.589 119.950 0.174 0.000 2.095 134 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 134 F C 1.769 177.674 175.800 0.175 0.000 1.104 134 F CA 1.628 59.756 58.000 0.214 0.000 1.232 134 F CB -0.338 38.764 39.000 0.169 0.000 0.987 134 F HN 0.066 nan 8.300 nan 0.000 0.475 135 F N 0.609 120.757 119.950 0.331 0.000 2.161 135 F HA -0.247 4.278 4.527 -0.004 0.000 0.300 135 F C 2.508 178.336 175.800 0.046 0.000 1.089 135 F CA 1.824 59.940 58.000 0.194 0.000 1.282 135 F CB -0.662 38.436 39.000 0.162 0.000 1.010 135 F HN 0.048 nan 8.300 nan 0.000 0.485 136 Q N -0.846 119.058 119.800 0.173 0.000 2.049 136 Q HA -0.127 4.211 4.340 -0.004 0.000 0.198 136 Q C 2.183 178.119 176.000 -0.107 0.000 0.971 136 Q CA 1.942 57.764 55.803 0.031 0.000 0.833 136 Q CB -0.419 28.324 28.738 0.009 0.000 0.896 136 Q HN 0.278 nan 8.270 nan 0.000 0.434 137 T N -0.079 114.337 114.554 -0.231 0.000 2.746 137 T HA -0.135 4.212 4.350 -0.004 0.000 0.267 137 T C 0.578 174.852 174.700 -0.709 0.000 1.039 137 T CA 1.216 62.999 62.100 -0.527 0.000 1.142 137 T CB -0.158 68.242 68.868 -0.779 0.000 0.866 137 T HN 0.271 nan 8.240 nan 0.000 0.444 138 Y N 0.500 120.593 120.300 -0.345 0.000 2.625 138 Y HA 0.617 5.165 4.550 -0.003 0.000 0.285 138 Y C 1.878 177.646 175.900 -0.220 0.000 1.168 138 Y CA -0.923 56.958 58.100 -0.364 0.000 1.250 138 Y CB -0.691 37.369 38.460 -0.668 0.000 1.130 138 Y HN 0.146 nan 8.280 nan 0.000 0.526 139 A N 0.758 123.544 122.820 -0.057 0.000 1.927 139 A HA -0.263 4.055 4.320 -0.004 0.000 0.220 139 A C 2.450 180.033 177.584 -0.000 0.000 1.185 139 A CA 2.218 54.257 52.037 0.004 0.000 0.639 139 A CB -0.881 18.125 19.000 0.009 0.000 0.820 139 A HN 0.469 nan 8.150 nan 0.000 0.451 140 A N -1.384 121.423 122.820 -0.021 0.000 2.015 140 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 140 A C 2.024 179.599 177.584 -0.015 0.000 1.163 140 A CA 1.613 53.638 52.037 -0.019 0.000 0.646 140 A CB -0.349 18.633 19.000 -0.029 0.000 0.806 140 A HN 0.655 nan 8.150 nan 0.000 0.448 141 Q N -0.923 118.872 119.800 -0.009 0.000 2.408 141 Q HA 0.308 4.645 4.340 -0.004 0.000 0.205 141 Q C -0.305 175.679 176.000 -0.027 0.000 0.919 141 Q CA -0.143 55.648 55.803 -0.019 0.000 0.932 141 Q CB 0.158 28.886 28.738 -0.017 0.000 1.058 141 Q HN 0.567 nan 8.270 nan 0.000 0.517 142 L N 0.937 122.151 121.223 -0.015 0.000 2.349 142 L HA 0.141 4.479 4.340 -0.004 0.000 0.275 142 L C 0.287 177.166 176.870 0.015 0.000 1.115 142 L CA -0.242 54.596 54.840 -0.004 0.000 0.820 142 L CB 0.769 42.826 42.059 -0.002 0.000 1.135 142 L HN 0.055 nan 8.230 nan 0.000 0.445 143 D N 1.187 121.598 120.400 0.020 0.000 3.505 143 D HA 0.219 4.857 4.640 -0.004 0.000 0.197 143 D C -0.028 176.292 176.300 0.032 0.000 1.138 143 D CA -0.210 53.787 54.000 -0.004 0.000 1.372 143 D CB 0.876 41.644 40.800 -0.053 0.000 0.945 143 D HN 0.253 nan 8.370 nan 0.000 0.175 144 R N 0.823 121.324 120.500 0.002 0.000 2.391 144 R HA 0.385 4.722 4.340 -0.004 0.000 0.310 144 R C -0.744 175.726 176.300 0.282 0.000 1.174 144 R CA -0.362 55.788 56.100 0.083 0.000 1.118 144 R CB 0.961 31.145 30.300 -0.193 0.000 1.134 144 R HN 0.070 nan 8.270 nan 0.000 0.524 145 V N 2.944 123.029 119.914 0.284 0.000 2.427 145 V HA 0.013 4.131 4.120 -0.004 0.000 0.268 145 V C 1.622 177.929 176.094 0.355 0.000 1.046 145 V CA 0.078 62.573 62.300 0.324 0.000 0.970 145 V CB 1.069 33.107 31.823 0.358 0.000 1.001 145 V HN 0.774 nan 8.190 nan 0.000 0.476 146 T N 0.135 114.907 114.554 0.362 0.000 3.051 146 T HA 0.200 4.548 4.350 -0.004 0.000 0.255 146 T C 0.613 175.462 174.700 0.249 0.000 1.085 146 T CA 0.533 62.808 62.100 0.292 0.000 1.109 146 T CB 0.186 69.180 68.868 0.211 0.000 0.921 146 T HN 0.870 nan 8.240 nan 0.000 0.488 147 S N -0.308 115.566 115.700 0.289 0.000 2.627 147 S HA 0.633 5.100 4.470 -0.004 0.000 0.268 147 S C -1.837 172.944 174.600 0.302 0.000 1.130 147 S CA -1.262 57.110 58.200 0.287 0.000 0.819 147 S CB 0.734 64.112 63.200 0.297 0.000 1.100 147 S HN 0.281 nan 8.310 nan 0.000 0.465 148 I N 0.900 121.636 120.570 0.276 0.000 2.499 148 I HA 0.710 4.877 4.170 -0.004 0.000 0.288 148 I C -0.186 176.066 176.117 0.226 0.000 1.048 148 I CA -0.827 60.609 61.300 0.227 0.000 1.062 148 I CB 1.949 40.053 38.000 0.174 0.000 1.238 148 I HN 0.993 nan 8.210 nan 0.000 0.426 149 A N 7.149 130.068 122.820 0.164 0.000 2.337 149 A HA 0.878 5.195 4.320 -0.004 0.000 0.329 149 A C -1.029 176.592 177.584 0.062 0.000 1.146 149 A CA -0.517 51.588 52.037 0.113 0.000 0.800 149 A CB 1.348 20.345 19.000 -0.005 0.000 1.220 149 A HN 0.736 nan 8.150 nan 0.000 0.472 150 I N 2.106 122.707 120.570 0.051 0.000 2.534 150 I HA 0.604 4.772 4.170 -0.004 0.000 0.288 150 I C -0.237 175.888 176.117 0.014 0.000 1.077 150 I CA -0.025 61.285 61.300 0.017 0.000 1.051 150 I CB 2.245 40.247 38.000 0.004 0.000 1.234 150 I HN 0.795 nan 8.210 nan 0.000 0.425 151 T N 6.029 120.583 114.554 -0.000 0.000 2.908 151 T HA 0.861 5.209 4.350 -0.004 0.000 0.290 151 T C -0.685 174.013 174.700 -0.003 0.000 1.034 151 T CA -0.752 61.354 62.100 0.009 0.000 1.010 151 T CB 1.842 70.717 68.868 0.011 0.000 1.068 151 T HN 0.740 nan 8.240 nan 0.000 0.481 152 L N -1.695 119.537 121.223 0.016 0.000 2.724 152 L HA 0.768 5.105 4.340 -0.004 0.000 0.258 152 L C -3.240 173.658 176.870 0.046 0.000 0.967 152 L CA -2.363 52.483 54.840 0.011 0.000 0.891 152 L CB 1.598 43.652 42.059 -0.009 0.000 1.456 152 L HN 0.384 nan 8.230 nan 0.000 0.416 153 P HA 0.525 nan 4.420 nan 0.000 0.272 153 P C 0.221 177.561 177.300 0.068 0.000 1.240 153 P CA 0.831 63.979 63.100 0.079 0.000 0.791 153 P CB 1.300 33.045 31.700 0.075 0.000 0.978 154 G N -0.068 108.776 108.800 0.073 0.000 2.422 154 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.607 154 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.607 154 G C -1.386 173.549 174.900 0.058 0.000 1.270 154 G CA -0.866 44.270 45.100 0.059 0.000 0.992 154 G HN 0.504 nan 8.290 nan 0.000 0.499 155 L N 0.236 121.480 121.223 0.036 0.000 2.281 155 L HA 0.584 4.922 4.340 -0.004 0.000 0.285 155 L C 0.070 176.961 176.870 0.035 0.000 1.074 155 L CA -0.803 54.057 54.840 0.034 0.000 0.817 155 L CB 1.122 43.159 42.059 -0.036 0.000 1.168 155 L HN 0.423 nan 8.230 nan 0.000 0.434 156 V N 2.909 122.864 119.914 0.069 0.000 2.577 156 V HA 0.267 4.384 4.120 -0.004 0.000 0.303 156 V C -0.178 175.966 176.094 0.083 0.000 1.042 156 V CA -0.765 61.571 62.300 0.059 0.000 0.872 156 V CB 2.033 33.886 31.823 0.050 0.000 0.998 156 V HN 0.667 nan 8.190 nan 0.000 0.423 157 N N 2.769 121.513 118.700 0.074 0.000 2.469 157 N HA 0.192 4.929 4.740 -0.004 0.000 0.239 157 N C 0.944 176.475 175.510 0.035 0.000 1.053 157 N CA 0.193 53.285 53.050 0.070 0.000 0.937 157 N CB 1.697 40.230 38.487 0.076 0.000 1.163 157 N HN 0.610 nan 8.380 nan 0.000 0.509 158 S N 2.682 118.403 115.700 0.035 0.000 2.368 158 S HA -0.126 4.341 4.470 -0.004 0.000 0.224 158 S C 1.482 176.085 174.600 0.006 0.000 1.029 158 S CA 0.701 58.918 58.200 0.028 0.000 0.988 158 S CB -0.053 63.173 63.200 0.045 0.000 0.838 158 S HN 0.749 nan 8.310 nan 0.000 0.462 159 E N 0.527 120.728 120.200 0.002 0.000 2.097 159 E HA -0.209 4.138 4.350 -0.004 0.000 0.196 159 E C 1.667 178.241 176.600 -0.042 0.000 1.000 159 E CA 1.107 57.495 56.400 -0.019 0.000 0.804 159 E CB 0.055 29.744 29.700 -0.018 0.000 0.740 159 E HN 0.412 nan 8.360 nan 0.000 0.454 160 Q N -1.535 118.247 119.800 -0.030 0.000 2.378 160 Q HA 0.100 4.438 4.340 -0.004 0.000 0.216 160 Q C 1.071 177.043 176.000 -0.047 0.000 0.892 160 Q CA 0.760 56.539 55.803 -0.040 0.000 0.931 160 Q CB 1.514 30.241 28.738 -0.019 0.000 1.086 160 Q HN 0.437 nan 8.270 nan 0.000 0.528 161 G N 2.032 110.809 108.800 -0.039 0.000 2.182 161 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.248 161 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.248 161 G C -0.006 174.880 174.900 -0.023 0.000 1.042 161 G CA 0.079 45.156 45.100 -0.039 0.000 0.775 161 G HN 0.286 nan 8.290 nan 0.000 0.501 162 I N 0.408 120.972 120.570 -0.009 0.000 2.354 162 I HA 0.386 4.553 4.170 -0.004 0.000 0.292 162 I C 0.430 176.546 176.117 -0.001 0.000 0.989 162 I CA -1.152 60.144 61.300 -0.006 0.000 1.188 162 I CB 2.019 40.019 38.000 -0.000 0.000 1.342 162 I HN -0.116 nan 8.210 nan 0.000 0.457 163 V N 7.556 127.463 119.914 -0.012 0.000 2.368 163 V HA 0.102 4.220 4.120 -0.004 0.000 0.266 163 V C 0.899 176.980 176.094 -0.021 0.000 1.045 163 V CA -0.301 61.992 62.300 -0.012 0.000 0.899 163 V CB 0.984 32.795 31.823 -0.021 0.000 1.006 163 V HN 0.640 nan 8.190 nan 0.000 0.470 164 L N 3.524 124.730 121.223 -0.029 0.000 2.072 164 L HA 0.053 4.390 4.340 -0.004 0.000 0.205 164 L C 1.072 177.911 176.870 -0.052 0.000 1.079 164 L CA 1.431 56.235 54.840 -0.059 0.000 0.752 164 L CB -0.307 41.672 42.059 -0.133 0.000 0.906 164 L HN 0.930 nan 8.230 nan 0.000 0.436 165 Q N -0.495 119.284 119.800 -0.035 0.000 2.776 165 Q HA 0.557 4.894 4.340 -0.004 0.000 0.289 165 Q C -1.366 174.639 176.000 0.008 0.000 0.912 165 Q CA -0.839 54.954 55.803 -0.017 0.000 0.789 165 Q CB 1.835 30.555 28.738 -0.029 0.000 1.498 165 Q HN 0.086 nan 8.270 nan 0.000 0.408 166 M N -1.255 118.362 119.600 0.029 0.000 2.682 166 M HA 0.714 5.192 4.480 -0.004 0.000 0.272 166 M C -2.934 173.396 176.300 0.049 0.000 1.232 166 M CA -1.891 53.442 55.300 0.054 0.000 0.849 166 M CB 1.950 34.602 32.600 0.087 0.000 1.695 166 M HN 0.412 nan 8.290 nan 0.000 0.481 167 P HA 0.294 nan 4.420 nan 0.000 0.272 167 P C -0.365 176.937 177.300 0.003 0.000 1.230 167 P CA 0.588 63.678 63.100 -0.017 0.000 0.788 167 P CB 0.427 32.089 31.700 -0.064 0.000 0.949 168 H N -0.650 118.289 119.070 -0.219 0.000 4.836 168 H HA -0.261 4.292 4.556 -0.004 0.000 0.067 168 H C -0.503 174.597 175.328 -0.381 0.000 0.594 168 H CA 1.820 57.642 56.048 -0.377 0.000 0.978 168 H CB -1.912 27.487 29.762 -0.604 0.000 0.436 168 H HN 0.412 nan 8.280 nan 0.000 0.790 169 Y N 1.011 121.298 120.300 -0.021 0.000 2.307 169 Y HA 0.310 4.858 4.550 -0.004 0.000 0.324 169 Y C 0.920 176.770 175.900 -0.083 0.000 1.238 169 Y CA -0.230 57.826 58.100 -0.072 0.000 1.280 169 Y CB 0.482 38.936 38.460 -0.010 0.000 1.248 169 Y HN 0.367 nan 8.280 nan 0.000 0.508 170 N N 1.762 120.505 118.700 0.072 0.000 2.602 170 N HA 0.273 5.010 4.740 -0.004 0.000 0.238 170 N C -1.777 173.747 175.510 0.023 0.000 1.084 170 N CA 0.033 53.092 53.050 0.015 0.000 0.952 170 N CB 0.023 38.499 38.487 -0.017 0.000 1.244 170 N HN 0.402 nan 8.380 nan 0.000 0.512 171 V N 3.137 123.065 119.914 0.022 0.000 2.604 171 V HA 0.468 4.586 4.120 -0.004 0.000 0.305 171 V C -0.218 175.868 176.094 -0.012 0.000 1.043 171 V CA -0.867 61.435 62.300 0.003 0.000 0.888 171 V CB 1.953 33.782 31.823 0.009 0.000 0.995 171 V HN 0.489 nan 8.190 nan 0.000 0.429 172 K N 3.746 124.133 120.400 -0.022 0.000 2.690 172 K HA 0.354 4.671 4.320 -0.004 0.000 0.243 172 K C -0.329 176.254 176.600 -0.028 0.000 0.982 172 K CA -0.479 55.792 56.287 -0.026 0.000 0.955 172 K CB 0.489 32.974 32.500 -0.025 0.000 1.185 172 K HN 0.718 nan 8.250 nan 0.000 0.467 173 N N 2.115 120.796 118.700 -0.031 0.000 2.727 173 N HA -0.230 4.508 4.740 -0.004 0.000 0.251 173 N C -0.677 174.818 175.510 -0.025 0.000 1.040 173 N CA 0.576 53.610 53.050 -0.026 0.000 0.712 173 N CB -0.900 37.573 38.487 -0.022 0.000 0.912 173 N HN 0.490 nan 8.380 nan 0.000 0.545 174 L N 0.261 121.466 121.223 -0.030 0.000 2.369 174 L HA 0.405 4.742 4.340 -0.004 0.000 0.279 174 L C 0.792 177.644 176.870 -0.030 0.000 1.108 174 L CA -0.261 54.557 54.840 -0.035 0.000 0.852 174 L CB 0.654 42.683 42.059 -0.051 0.000 1.169 174 L HN 0.290 nan 8.230 nan 0.000 0.452 175 A N 5.601 128.406 122.820 -0.025 0.000 3.048 175 A HA 0.159 4.477 4.320 -0.004 0.000 0.264 175 A C 1.098 178.670 177.584 -0.020 0.000 1.796 175 A CA -0.251 51.774 52.037 -0.019 0.000 1.445 175 A CB -0.759 18.233 19.000 -0.012 0.000 1.074 175 A HN 0.905 nan 8.150 nan 0.000 0.621 176 L N 1.892 123.099 121.223 -0.027 0.000 2.017 176 L HA -0.004 4.333 4.340 -0.004 0.000 0.208 176 L C 2.311 179.172 176.870 -0.015 0.000 1.073 176 L CA 2.647 57.470 54.840 -0.029 0.000 0.745 176 L CB -0.881 41.155 42.059 -0.039 0.000 0.894 176 L HN 0.503 nan 8.230 nan 0.000 0.432 177 G N -0.402 108.385 108.800 -0.022 0.000 2.480 177 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.216 177 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.216 177 G C -0.583 174.323 174.900 0.010 0.000 1.200 177 G CA 0.955 46.038 45.100 -0.029 0.000 0.782 177 G HN 0.371 nan 8.290 nan 0.000 0.554 178 P HA -0.073 nan 4.420 nan 0.000 0.216 178 P C 1.797 179.156 177.300 0.098 0.000 1.150 178 P CA 1.173 64.316 63.100 0.072 0.000 0.843 178 P CB 0.055 31.774 31.700 0.031 0.000 0.787 179 E N -0.685 119.540 120.200 0.042 0.000 2.072 179 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 179 E C 2.146 178.759 176.600 0.023 0.000 0.985 179 E CA 0.944 57.358 56.400 0.022 0.000 0.801 179 E CB -0.636 29.063 29.700 -0.001 0.000 0.750 179 E HN 0.336 nan 8.360 nan 0.000 0.452 180 I N 0.384 120.976 120.570 0.035 0.000 2.315 180 I HA -0.269 3.899 4.170 -0.004 0.000 0.248 180 I C 2.503 178.652 176.117 0.053 0.000 1.117 180 I CA 0.898 62.221 61.300 0.039 0.000 1.404 180 I CB -0.317 37.710 38.000 0.044 0.000 1.071 180 I HN 0.061 nan 8.210 nan 0.000 0.419 181 Y N 2.105 122.382 120.300 -0.039 0.000 2.181 181 Y HA -0.293 4.255 4.550 -0.004 0.000 0.288 181 Y C 2.540 178.418 175.900 -0.036 0.000 1.146 181 Y CA 1.774 59.847 58.100 -0.045 0.000 1.164 181 Y CB -0.274 38.147 38.460 -0.066 0.000 0.982 181 Y HN -0.016 nan 8.280 nan 0.000 0.515 182 K N 0.092 120.380 120.400 -0.187 0.000 2.097 182 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 182 K C 2.032 178.509 176.600 -0.206 0.000 1.049 182 K CA 1.209 57.345 56.287 -0.253 0.000 0.933 182 K CB -0.358 32.092 32.500 -0.084 0.000 0.717 182 K HN 0.398 nan 8.250 nan 0.000 0.442 183 A N 0.161 122.907 122.820 -0.124 0.000 2.169 183 A HA -0.036 4.282 4.320 -0.004 0.000 0.212 183 A C 1.709 179.214 177.584 -0.131 0.000 1.153 183 A CA 1.503 53.485 52.037 -0.092 0.000 0.756 183 A CB -0.138 18.845 19.000 -0.028 0.000 0.813 183 A HN 0.587 nan 8.150 nan 0.000 0.471 184 T N -7.063 107.394 114.554 -0.163 0.000 2.992 184 T HA 0.408 4.756 4.350 -0.004 0.000 0.255 184 T C 1.504 176.099 174.700 -0.174 0.000 0.938 184 T CA 1.101 63.096 62.100 -0.174 0.000 0.895 184 T CB 0.098 68.905 68.868 -0.102 0.000 1.221 184 T HN 1.597 nan 8.240 nan 0.000 0.512 185 G N 1.793 110.435 108.800 -0.264 0.000 2.184 185 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.264 185 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.264 185 G C -0.045 174.876 174.900 0.035 0.000 0.975 185 G CA 0.519 45.468 45.100 -0.252 0.000 0.642 185 G HN 0.681 nan 8.290 nan 0.000 0.536 186 L N 2.021 123.308 121.223 0.105 0.000 2.357 186 L HA 0.446 4.783 4.340 -0.004 0.000 0.273 186 L C -1.549 175.470 176.870 0.247 0.000 1.080 186 L CA -2.324 52.629 54.840 0.189 0.000 0.803 186 L CB 1.094 43.255 42.059 0.170 0.000 1.174 186 L HN -0.094 nan 8.230 nan 0.000 0.443 187 P HA 0.062 nan 4.420 nan 0.000 0.268 187 P C -0.969 176.259 177.300 -0.119 0.000 1.204 187 P CA -0.027 63.033 63.100 -0.066 0.000 0.768 187 P CB 0.911 32.583 31.700 -0.047 0.000 0.842 188 V N 4.164 123.865 119.914 -0.356 0.000 2.540 188 V HA 0.430 4.548 4.120 -0.004 0.000 0.302 188 V C -0.339 175.413 176.094 -0.570 0.000 1.035 188 V CA -0.388 61.766 62.300 -0.243 0.000 0.873 188 V CB 1.275 33.052 31.823 -0.076 0.000 0.992 188 V HN 0.307 nan 8.190 nan 0.000 0.428 189 F N 3.247 123.178 119.950 -0.032 0.000 2.460 189 F HA 0.671 5.197 4.527 -0.003 0.000 0.341 189 F C -0.095 175.683 175.800 -0.037 0.000 1.130 189 F CA -0.813 57.158 58.000 -0.048 0.000 0.962 189 F CB 1.946 40.898 39.000 -0.079 0.000 1.171 189 F HN 0.180 nan 8.300 nan 0.000 0.436 190 V N 2.952 122.914 119.914 0.079 0.000 2.459 190 V HA 0.930 5.048 4.120 -0.004 0.000 0.295 190 V C -0.238 175.891 176.094 0.057 0.000 1.029 190 V CA -0.709 61.620 62.300 0.047 0.000 0.874 190 V CB 1.368 33.196 31.823 0.007 0.000 0.985 190 V HN 0.896 nan 8.190 nan 0.000 0.438 191 A N 3.351 126.202 122.820 0.052 0.000 2.606 191 A HA 0.587 4.904 4.320 -0.004 0.000 0.293 191 A C -0.548 177.070 177.584 0.056 0.000 1.082 191 A CA -0.764 51.306 52.037 0.056 0.000 0.685 191 A CB 1.440 20.477 19.000 0.061 0.000 1.284 191 A HN 0.754 nan 8.150 nan 0.000 0.408 192 N N 0.698 119.438 118.700 0.067 0.000 2.458 192 N HA -0.058 4.680 4.740 -0.004 0.000 0.258 192 N C 0.299 175.869 175.510 0.101 0.000 1.219 192 N CA 0.648 53.747 53.050 0.081 0.000 0.902 192 N CB 0.924 39.464 38.487 0.088 0.000 1.076 192 N HN 0.679 nan 8.380 nan 0.000 0.455 193 D N 2.840 123.308 120.400 0.112 0.000 2.144 193 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 193 D C 1.246 177.695 176.300 0.247 0.000 0.984 193 D CA 1.633 55.717 54.000 0.140 0.000 0.834 193 D CB -0.667 40.198 40.800 0.107 0.000 0.955 193 D HN 0.509 nan 8.370 nan 0.000 0.465 194 T N 0.090 114.798 114.554 0.257 0.000 2.777 194 T HA -0.058 4.290 4.350 -0.004 0.000 0.266 194 T C 2.008 176.829 174.700 0.202 0.000 1.040 194 T CA 1.275 63.556 62.100 0.302 0.000 1.141 194 T CB -0.067 68.930 68.868 0.216 0.000 0.868 194 T HN 0.064 nan 8.240 nan 0.000 0.444 195 R N 1.190 121.774 120.500 0.139 0.000 2.075 195 R HA 0.178 4.516 4.340 -0.004 0.000 0.232 195 R C 2.605 178.969 176.300 0.107 0.000 1.126 195 R CA 1.269 57.422 56.100 0.088 0.000 0.963 195 R CB -0.670 29.670 30.300 0.066 0.000 0.858 195 R HN 0.372 nan 8.270 nan 0.000 0.435 196 A N -0.437 122.465 122.820 0.136 0.000 1.969 196 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 196 A C 1.785 179.502 177.584 0.221 0.000 1.169 196 A CA 1.067 53.182 52.037 0.130 0.000 0.635 196 A CB -0.771 18.284 19.000 0.091 0.000 0.810 196 A HN 0.555 nan 8.150 nan 0.000 0.445 197 W N 1.051 122.380 121.300 0.048 0.000 2.381 197 W HA -0.081 4.577 4.660 -0.004 0.000 0.301 197 W C 2.349 178.934 176.519 0.109 0.000 1.205 197 W CA 1.319 58.714 57.345 0.083 0.000 1.285 197 W CB -0.744 28.775 29.460 0.099 0.000 1.133 197 W HN 0.361 nan 8.180 nan 0.000 0.521 198 A N 0.429 123.315 122.820 0.110 0.000 1.908 198 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 198 A C 2.038 179.657 177.584 0.059 0.000 1.181 198 A CA 1.940 53.961 52.037 -0.025 0.000 0.627 198 A CB -1.186 17.774 19.000 -0.067 0.000 0.818 198 A HN 0.346 nan 8.150 nan 0.000 0.445 199 L N -0.309 120.968 121.223 0.090 0.000 2.046 199 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 199 L C 2.700 179.648 176.870 0.130 0.000 1.077 199 L CA 2.120 57.004 54.840 0.074 0.000 0.747 199 L CB -0.747 41.338 42.059 0.044 0.000 0.896 199 L HN 0.347 nan 8.230 nan 0.000 0.432 200 A N -0.973 121.994 122.820 0.246 0.000 1.933 200 A HA -0.175 4.142 4.320 -0.004 0.000 0.218 200 A C 2.128 180.025 177.584 0.521 0.000 1.175 200 A CA 1.632 53.915 52.037 0.410 0.000 0.628 200 A CB -0.512 18.687 19.000 0.332 0.000 0.814 200 A HN 0.527 nan 8.150 nan 0.000 0.444 201 E N -0.137 120.314 120.200 0.418 0.000 2.106 201 E HA -0.186 4.161 4.350 -0.004 0.000 0.192 201 E C 1.975 178.683 176.600 0.180 0.000 0.984 201 E CA 1.554 58.136 56.400 0.303 0.000 0.806 201 E CB -0.240 29.550 29.700 0.151 0.000 0.750 201 E HN 0.599 nan 8.360 nan 0.000 0.458 202 K N 1.118 121.585 120.400 0.111 0.000 2.097 202 K HA -0.034 4.284 4.320 -0.004 0.000 0.205 202 K C 2.055 178.658 176.600 0.006 0.000 1.050 202 K CA 0.911 57.226 56.287 0.047 0.000 0.938 202 K CB -0.237 32.273 32.500 0.016 0.000 0.718 202 K HN 0.087 nan 8.250 nan 0.000 0.442 203 L N -1.369 119.819 121.223 -0.058 0.000 2.249 203 L HA 0.127 4.464 4.340 -0.004 0.000 0.207 203 L C 1.059 177.688 176.870 -0.402 0.000 1.090 203 L CA 0.526 55.167 54.840 -0.331 0.000 0.802 203 L CB 0.028 41.694 42.059 -0.656 0.000 0.947 203 L HN 0.059 nan 8.230 nan 0.000 0.453 204 F N -1.427 118.656 119.950 0.221 0.000 2.880 204 F HA 0.349 4.874 4.527 -0.003 0.000 0.346 204 F C 1.293 177.256 175.800 0.271 0.000 1.054 204 F CA -0.121 58.055 58.000 0.293 0.000 1.151 204 F CB 0.123 39.370 39.000 0.413 0.000 1.066 204 F HN -0.123 nan 8.300 nan 0.000 0.566 205 G N -1.224 107.790 108.800 0.357 0.000 3.247 205 G HA2 0.203 4.160 3.960 -0.004 0.000 0.163 205 G HA3 0.203 4.160 3.960 -0.004 0.000 0.163 205 G C -0.176 174.783 174.900 0.099 0.000 1.206 205 G CA -0.260 44.861 45.100 0.035 0.000 0.918 205 G HN 0.316 nan 8.290 nan 0.000 0.625 206 H N -0.344 118.734 119.070 0.013 0.000 2.505 206 H HA 0.265 4.820 4.556 -0.002 0.000 0.289 206 H C 0.992 176.325 175.328 0.007 0.000 1.052 206 H CA 0.342 56.391 56.048 0.001 0.000 1.156 206 H CB 0.515 30.270 29.762 -0.013 0.000 1.507 206 H HN 0.322 nan 8.280 nan 0.000 0.548 207 S N -0.695 115.083 115.700 0.130 0.000 2.855 207 S HA 0.048 4.515 4.470 -0.004 0.000 0.249 207 S C 1.059 175.690 174.600 0.051 0.000 1.033 207 S CA -0.541 57.698 58.200 0.065 0.000 1.038 207 S CB 0.472 63.691 63.200 0.032 0.000 0.960 207 S HN 0.281 nan 8.310 nan 0.000 0.548 208 Q N 1.282 121.123 119.800 0.069 0.000 2.226 208 Q HA -0.117 4.221 4.340 -0.004 0.000 0.204 208 Q C 0.844 176.860 176.000 0.027 0.000 0.975 208 Q CA 1.607 57.439 55.803 0.047 0.000 0.866 208 Q CB -0.146 28.630 28.738 0.063 0.000 0.915 208 Q HN 0.584 nan 8.270 nan 0.000 0.440 209 D N 0.095 120.509 120.400 0.024 0.000 2.183 209 D HA -0.057 4.581 4.640 -0.004 0.000 0.203 209 D C 0.869 177.169 176.300 0.001 0.000 0.969 209 D CA 0.692 54.697 54.000 0.010 0.000 0.842 209 D CB 0.160 40.963 40.800 0.005 0.000 0.957 209 D HN 0.158 nan 8.370 nan 0.000 0.484 210 V N -1.433 118.481 119.914 0.000 0.000 2.769 210 V HA 0.400 4.518 4.120 -0.004 0.000 0.312 210 V C 0.372 176.460 176.094 -0.009 0.000 1.058 210 V CA -0.692 61.603 62.300 -0.008 0.000 0.952 210 V CB 2.428 34.243 31.823 -0.012 0.000 1.019 210 V HN -0.266 nan 8.190 nan 0.000 0.445 211 D N 1.671 122.063 120.400 -0.013 0.000 2.349 211 D HA 0.160 4.797 4.640 -0.004 0.000 0.214 211 D C -0.234 176.056 176.300 -0.017 0.000 1.063 211 D CA 0.628 54.620 54.000 -0.013 0.000 0.847 211 D CB 0.300 41.093 40.800 -0.012 0.000 0.933 211 D HN 0.791 nan 8.370 nan 0.000 0.513 212 N N 0.021 118.709 118.700 -0.021 0.000 2.540 212 N HA 0.238 4.975 4.740 -0.004 0.000 0.275 212 N C -1.147 174.343 175.510 -0.035 0.000 1.053 212 N CA -0.345 52.690 53.050 -0.025 0.000 0.876 212 N CB 1.870 40.348 38.487 -0.016 0.000 1.284 212 N HN -0.152 nan 8.380 nan 0.000 0.518 213 S N -0.052 115.615 115.700 -0.054 0.000 2.638 213 S HA 0.748 5.216 4.470 -0.004 0.000 0.274 213 S C -1.284 173.254 174.600 -0.104 0.000 1.157 213 S CA -0.708 57.454 58.200 -0.062 0.000 0.826 213 S CB 1.657 64.828 63.200 -0.048 0.000 1.139 213 S HN 0.077 nan 8.310 nan 0.000 0.474 214 V N 1.567 121.418 119.914 -0.104 0.000 2.577 214 V HA 0.586 4.703 4.120 -0.004 0.000 0.303 214 V C -1.097 174.912 176.094 -0.141 0.000 1.042 214 V CA -0.641 61.577 62.300 -0.137 0.000 0.872 214 V CB 1.435 33.185 31.823 -0.121 0.000 0.998 214 V HN 0.916 nan 8.190 nan 0.000 0.423 215 L N 6.338 127.452 121.223 -0.181 0.000 2.272 215 L HA 0.606 4.944 4.340 -0.004 0.000 0.289 215 L C -0.574 176.157 176.870 -0.231 0.000 1.032 215 L CA 0.128 54.815 54.840 -0.255 0.000 0.810 215 L CB 0.912 42.733 42.059 -0.397 0.000 1.205 215 L HN 0.450 nan 8.230 nan 0.000 0.422 216 I N 4.336 124.786 120.570 -0.199 0.000 2.307 216 I HA 0.237 4.405 4.170 -0.004 0.000 0.289 216 I C 0.297 176.337 176.117 -0.129 0.000 1.021 216 I CA -0.098 61.127 61.300 -0.126 0.000 1.224 216 I CB 0.931 38.888 38.000 -0.071 0.000 1.376 216 I HN 0.661 nan 8.210 nan 0.000 0.470 217 S N 7.917 123.576 115.700 -0.069 0.000 2.422 217 S HA 0.620 5.087 4.470 -0.004 0.000 0.298 217 S C -0.431 174.262 174.600 0.154 0.000 1.118 217 S CA -0.479 57.762 58.200 0.069 0.000 1.083 217 S CB 0.081 63.398 63.200 0.196 0.000 0.971 217 S HN 0.403 nan 8.310 nan 0.000 0.478 218 I N 5.959 126.637 120.570 0.179 0.000 2.390 218 I HA 0.464 4.632 4.170 -0.004 0.000 0.283 218 I C 0.294 176.557 176.117 0.243 0.000 1.016 218 I CA -0.354 61.044 61.300 0.162 0.000 1.151 218 I CB 1.260 39.319 38.000 0.097 0.000 1.293 218 I HN 0.750 nan 8.210 nan 0.000 0.458 219 H N 3.272 122.410 119.070 0.113 0.000 4.622 219 H HA 0.320 4.873 4.556 -0.004 0.000 0.390 219 H C 1.046 176.367 175.328 -0.011 0.000 1.183 219 H CA -0.082 56.003 56.048 0.061 0.000 0.474 219 H CB 0.642 30.509 29.762 0.176 0.000 1.211 219 H HN 0.395 nan 8.280 nan 0.000 0.689 220 H N -0.555 118.410 119.070 -0.176 0.000 2.353 220 H HA 0.071 4.625 4.556 -0.004 0.000 0.300 220 H C 0.906 176.225 175.328 -0.016 0.000 1.090 220 H CA 1.360 57.315 56.048 -0.155 0.000 1.327 220 H CB -0.203 29.425 29.762 -0.223 0.000 1.383 220 H HN 0.369 nan 8.280 nan 0.000 0.508 221 G N -0.325 108.576 108.800 0.169 0.000 3.013 221 G HA2 0.536 4.493 3.960 -0.004 0.000 0.278 221 G HA3 0.536 4.493 3.960 -0.004 0.000 0.278 221 G C -1.266 173.709 174.900 0.124 0.000 1.353 221 G CA -0.685 44.487 45.100 0.120 0.000 1.043 221 G HN 0.054 nan 8.290 nan 0.000 0.523 222 L N 0.109 121.381 121.223 0.080 0.000 2.356 222 L HA 0.752 5.089 4.340 -0.004 0.000 0.277 222 L C 0.394 177.309 176.870 0.074 0.000 0.996 222 L CA -0.321 54.565 54.840 0.076 0.000 0.822 222 L CB 2.199 44.282 42.059 0.040 0.000 1.256 222 L HN 0.780 nan 8.230 nan 0.000 0.413 223 G N 1.477 110.326 108.800 0.081 0.000 2.667 223 G HA2 0.769 4.727 3.960 -0.004 0.000 0.298 223 G HA3 0.769 4.727 3.960 -0.004 0.000 0.298 223 G C -1.785 173.130 174.900 0.026 0.000 1.377 223 G CA -0.571 44.571 45.100 0.069 0.000 0.964 223 G HN 0.707 nan 8.290 nan 0.000 0.493 224 A N 0.353 123.177 122.820 0.006 0.000 2.318 224 A HA 0.844 5.162 4.320 -0.004 0.000 0.324 224 A C 0.395 177.937 177.584 -0.069 0.000 1.170 224 A CA -0.131 51.876 52.037 -0.049 0.000 0.810 224 A CB 1.386 20.355 19.000 -0.051 0.000 1.198 224 A HN 1.547 nan 8.150 nan 0.000 0.484 225 G N 1.811 110.546 108.800 -0.108 0.000 2.377 225 G HA2 0.536 4.493 3.960 -0.004 0.000 0.316 225 G HA3 0.536 4.493 3.960 -0.004 0.000 0.316 225 G C -0.560 174.246 174.900 -0.157 0.000 1.115 225 G CA -0.292 44.746 45.100 -0.103 0.000 0.952 225 G HN 0.640 nan 8.290 nan 0.000 0.441 226 I N 2.517 122.971 120.570 -0.194 0.000 2.321 226 I HA 0.207 4.375 4.170 -0.004 0.000 0.291 226 I C -0.192 175.803 176.117 -0.203 0.000 0.998 226 I CA -0.754 60.363 61.300 -0.304 0.000 1.227 226 I CB 2.071 39.709 38.000 -0.604 0.000 1.368 226 I HN 0.057 nan 8.210 nan 0.000 0.466 227 V N 7.878 127.696 119.914 -0.161 0.000 2.370 227 V HA 0.418 4.536 4.120 -0.004 0.000 0.279 227 V C 0.002 176.047 176.094 -0.080 0.000 1.029 227 V CA -0.443 61.801 62.300 -0.093 0.000 0.870 227 V CB 1.286 33.073 31.823 -0.059 0.000 0.984 227 V HN 0.481 nan 8.190 nan 0.000 0.451 228 L N 4.134 125.329 121.223 -0.047 0.000 2.356 228 L HA 0.559 4.896 4.340 -0.004 0.000 0.277 228 L C -0.020 176.852 176.870 0.003 0.000 0.996 228 L CA -0.720 54.116 54.840 -0.007 0.000 0.822 228 L CB 1.854 43.933 42.059 0.034 0.000 1.256 228 L HN 0.638 nan 8.230 nan 0.000 0.413 229 D N 3.190 123.592 120.400 0.004 0.000 2.751 229 D HA -0.210 4.428 4.640 -0.004 0.000 0.233 229 D C 1.108 177.407 176.300 -0.001 0.000 1.149 229 D CA 1.419 55.421 54.000 0.002 0.000 0.682 229 D CB -0.851 39.954 40.800 0.008 0.000 1.068 229 D HN 1.120 nan 8.370 nan 0.000 0.429 230 G N -0.676 108.121 108.800 -0.005 0.000 2.179 230 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.260 230 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.260 230 G C 0.325 175.225 174.900 -0.000 0.000 0.977 230 G CA 0.500 45.599 45.100 -0.003 0.000 0.641 230 G HN 0.545 nan 8.290 nan 0.000 0.533 231 R N -0.533 119.966 120.500 -0.002 0.000 2.750 231 R HA 0.591 4.928 4.340 -0.004 0.000 0.281 231 R C -0.199 176.094 176.300 -0.012 0.000 0.972 231 R CA -0.854 55.245 56.100 -0.001 0.000 0.912 231 R CB 2.441 32.746 30.300 0.008 0.000 1.187 231 R HN 0.067 nan 8.270 nan 0.000 0.464 232 V N 4.088 123.995 119.914 -0.011 0.000 2.614 232 V HA 0.154 4.272 4.120 -0.004 0.000 0.291 232 V C 0.494 176.579 176.094 -0.016 0.000 1.049 232 V CA -0.388 61.899 62.300 -0.022 0.000 1.038 232 V CB 0.890 32.708 31.823 -0.008 0.000 0.980 232 V HN 0.505 nan 8.190 nan 0.000 0.481 233 L N 5.158 126.360 121.223 -0.034 0.000 2.361 233 L HA 0.256 4.593 4.340 -0.004 0.000 0.278 233 L C 1.018 177.888 176.870 -0.000 0.000 1.113 233 L CA 0.283 55.115 54.840 -0.013 0.000 0.849 233 L CB 0.422 42.470 42.059 -0.018 0.000 1.155 233 L HN 0.778 nan 8.230 nan 0.000 0.452 234 Q N 2.639 122.448 119.800 0.015 0.000 2.581 234 Q HA 0.277 4.615 4.340 -0.004 0.000 0.222 234 Q C 0.794 176.811 176.000 0.029 0.000 0.904 234 Q CA 0.341 56.160 55.803 0.026 0.000 0.923 234 Q CB 0.853 29.610 28.738 0.030 0.000 1.117 234 Q HN 0.926 nan 8.270 nan 0.000 0.618 235 G N 1.673 110.481 108.800 0.013 0.000 2.781 235 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.683 235 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.683 235 G C 0.182 175.064 174.900 -0.029 0.000 1.390 235 G CA 0.015 45.108 45.100 -0.012 0.000 0.850 235 G HN 0.381 nan 8.290 nan 0.000 0.557 236 R N -0.517 119.918 120.500 -0.109 0.000 2.193 236 R HA -0.075 4.262 4.340 -0.004 0.000 0.229 236 R C 1.476 177.761 176.300 -0.026 0.000 1.110 236 R CA 2.204 58.220 56.100 -0.139 0.000 0.988 236 R CB -0.212 29.913 30.300 -0.291 0.000 0.871 236 R HN 0.799 nan 8.270 nan 0.000 0.458 237 H N -0.806 118.278 119.070 0.023 0.000 2.784 237 H HA 0.254 4.808 4.556 -0.004 0.000 0.273 237 H C 0.477 175.825 175.328 0.034 0.000 1.112 237 H CA -0.271 55.792 56.048 0.026 0.000 1.162 237 H CB 1.338 31.116 29.762 0.027 0.000 1.586 237 H HN 0.496 nan 8.280 nan 0.000 0.548 238 G N 2.686 111.562 108.800 0.127 0.000 2.249 238 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.273 238 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.273 238 G C 0.540 175.498 174.900 0.098 0.000 1.036 238 G CA 0.806 45.963 45.100 0.094 0.000 0.824 238 G HN 0.640 nan 8.290 nan 0.000 0.504 239 N N -0.732 118.032 118.700 0.106 0.000 2.197 239 N HA 0.153 4.890 4.740 -0.004 0.000 0.228 239 N C 0.409 175.973 175.510 0.091 0.000 1.212 239 N CA -0.603 52.512 53.050 0.107 0.000 0.883 239 N CB 0.291 38.858 38.487 0.133 0.000 1.107 239 N HN 0.264 nan 8.380 nan 0.000 0.519 240 I N 1.587 122.200 120.570 0.072 0.000 2.662 240 I HA 0.256 4.424 4.170 -0.004 0.000 0.285 240 I C 1.438 177.586 176.117 0.052 0.000 1.161 240 I CA 1.166 62.507 61.300 0.068 0.000 1.415 240 I CB -0.269 37.765 38.000 0.056 0.000 1.385 240 I HN 0.530 nan 8.210 nan 0.000 0.552 241 G N 5.112 113.958 108.800 0.076 0.000 2.179 241 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.220 241 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.220 241 G C 0.264 175.206 174.900 0.069 0.000 0.990 241 G CA -0.203 44.929 45.100 0.053 0.000 0.646 241 G HN 0.583 nan 8.290 nan 0.000 0.517 242 E N 0.250 120.504 120.200 0.090 0.000 2.558 242 E HA 0.380 4.727 4.350 -0.004 0.000 0.255 242 E C 1.533 178.190 176.600 0.094 0.000 0.968 242 E CA 0.364 56.825 56.400 0.102 0.000 0.939 242 E CB 0.183 29.960 29.700 0.129 0.000 0.921 242 E HN 0.359 nan 8.360 nan 0.000 0.477 243 L N 3.107 124.373 121.223 0.072 0.000 2.672 243 L HA 0.266 4.603 4.340 -0.004 0.000 0.236 243 L C 1.936 178.810 176.870 0.007 0.000 1.092 243 L CA 0.395 55.266 54.840 0.052 0.000 0.887 243 L CB 0.238 42.323 42.059 0.044 0.000 1.168 243 L HN 0.723 nan 8.230 nan 0.000 0.502 244 G N -0.537 108.238 108.800 -0.042 0.000 2.470 244 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.220 244 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.220 244 G C 1.144 175.783 174.900 -0.435 0.000 1.121 244 G CA 0.476 45.437 45.100 -0.232 0.000 0.766 244 G HN 0.418 nan 8.290 nan 0.000 0.553 245 H N -0.363 118.718 119.070 0.017 0.000 2.592 245 H HA 0.243 4.797 4.556 -0.004 0.000 0.279 245 H C 0.409 175.739 175.328 0.003 0.000 1.089 245 H CA -0.632 55.410 56.048 -0.009 0.000 1.150 245 H CB 0.627 30.374 29.762 -0.025 0.000 1.575 245 H HN 0.164 nan 8.280 nan 0.000 0.547 246 I N 2.348 122.959 120.570 0.067 0.000 2.668 246 I HA -0.086 4.082 4.170 -0.004 0.000 0.285 246 I C 1.087 177.226 176.117 0.037 0.000 1.168 246 I CA 0.371 61.704 61.300 0.055 0.000 1.424 246 I CB 0.295 38.324 38.000 0.049 0.000 1.377 246 I HN 0.172 nan 8.210 nan 0.000 0.560 247 Q N 5.669 125.497 119.800 0.046 0.000 2.286 247 Q HA 0.109 4.447 4.340 -0.004 0.000 0.265 247 Q C 0.525 176.551 176.000 0.043 0.000 1.080 247 Q CA -0.208 55.620 55.803 0.041 0.000 0.906 247 Q CB 0.616 29.385 28.738 0.052 0.000 1.227 247 Q HN 0.637 nan 8.270 nan 0.000 0.409 248 I N 0.340 120.929 120.570 0.032 0.000 4.035 248 I HA 0.344 4.512 4.170 -0.004 0.000 0.321 248 I C -0.107 176.077 176.117 0.111 0.000 1.289 248 I CA -0.029 61.317 61.300 0.076 0.000 1.236 248 I CB 0.561 38.619 38.000 0.098 0.000 1.076 248 I HN 0.297 nan 8.210 nan 0.000 0.418 249 D N 2.160 122.599 120.400 0.065 0.000 2.473 249 D HA 0.339 4.977 4.640 -0.004 0.000 0.253 249 D C -1.860 174.479 176.300 0.065 0.000 1.233 249 D CA -2.319 51.733 54.000 0.086 0.000 0.908 249 D CB 2.207 43.057 40.800 0.083 0.000 1.170 249 D HN -0.162 nan 8.370 nan 0.000 0.558 250 P HA -0.146 nan 4.420 nan 0.000 0.217 250 P C 0.051 177.367 177.300 0.027 0.000 1.148 250 P CA 1.073 64.197 63.100 0.040 0.000 0.828 250 P CB 0.359 32.075 31.700 0.028 0.000 0.783 251 Q N 0.337 120.156 119.800 0.032 0.000 2.715 251 Q HA 0.444 4.782 4.340 -0.004 0.000 0.399 251 Q C 0.682 176.713 176.000 0.051 0.000 1.017 251 Q CA -0.183 55.630 55.803 0.016 0.000 1.077 251 Q CB 0.819 29.561 28.738 0.008 0.000 1.350 251 Q HN 0.092 nan 8.270 nan 0.000 0.421 252 G N 0.346 109.199 108.800 0.088 0.000 2.795 252 G HA2 0.450 4.407 3.960 -0.004 0.000 0.267 252 G HA3 0.450 4.407 3.960 -0.004 0.000 0.267 252 G C -0.452 174.549 174.900 0.169 0.000 1.362 252 G CA -0.686 44.474 45.100 0.100 0.000 1.048 252 G HN 0.103 nan 8.290 nan 0.000 0.547 253 K N -0.137 120.325 120.400 0.103 0.000 2.355 253 K HA 0.157 4.475 4.320 -0.004 0.000 0.270 253 K C 0.553 177.171 176.600 0.030 0.000 1.003 253 K CA -0.134 56.205 56.287 0.086 0.000 0.957 253 K CB 0.746 33.258 32.500 0.021 0.000 0.939 253 K HN 0.416 nan 8.250 nan 0.000 0.482 254 R N 2.052 122.496 120.500 -0.093 0.000 2.489 254 R HA 0.011 4.349 4.340 -0.004 0.000 0.287 254 R C -0.437 175.718 176.300 -0.242 0.000 1.053 254 R CA -0.170 55.648 56.100 -0.469 0.000 1.036 254 R CB 0.294 30.262 30.300 -0.553 0.000 0.966 254 R HN 0.626 nan 8.270 nan 0.000 0.432 255 C N 4.736 123.885 119.300 -0.252 0.000 2.362 255 C HA 0.232 4.689 4.460 -0.004 0.000 0.363 255 C C 2.219 177.133 174.990 -0.128 0.000 1.220 255 C CA -0.450 58.486 59.018 -0.137 0.000 2.379 255 C CB 0.647 28.316 27.740 -0.119 0.000 2.351 255 C HN 1.105 nan 8.230 nan 0.000 0.582 256 H N 1.760 120.821 119.070 -0.015 0.000 2.489 256 H HA -0.142 4.411 4.556 -0.004 0.000 0.295 256 H C 1.924 177.238 175.328 -0.024 0.000 1.082 256 H CA 2.104 58.143 56.048 -0.014 0.000 1.295 256 H CB -0.866 28.904 29.762 0.015 0.000 1.380 256 H HN 0.868 nan 8.280 nan 0.000 0.548 257 C N -0.490 118.488 119.300 -0.536 0.000 2.456 257 C HA 0.469 4.926 4.460 -0.004 0.000 0.279 257 C C 2.220 177.092 174.990 -0.196 0.000 1.427 257 C CA 0.410 59.200 59.018 -0.381 0.000 1.778 257 C CB -0.591 26.840 27.740 -0.515 0.000 1.842 257 C HN 0.865 nan 8.230 nan 0.000 0.531 258 G N 0.655 109.342 108.800 -0.189 0.000 2.232 258 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.226 258 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.226 258 G C -0.129 174.647 174.900 -0.207 0.000 0.996 258 G CA 0.183 45.182 45.100 -0.169 0.000 0.626 258 G HN 0.552 nan 8.290 nan 0.000 0.509 259 N N -0.116 118.488 118.700 -0.159 0.000 2.408 259 N HA 0.615 5.353 4.740 -0.004 0.000 0.260 259 N C -0.686 174.724 175.510 -0.166 0.000 1.242 259 N CA 0.088 53.104 53.050 -0.057 0.000 0.959 259 N CB 0.329 38.824 38.487 0.013 0.000 1.201 259 N HN 0.217 nan 8.380 nan 0.000 0.511 260 Y N -1.247 119.050 120.300 -0.005 0.000 2.409 260 Y HA 0.438 4.985 4.550 -0.004 0.000 0.339 260 Y C 1.267 177.162 175.900 -0.008 0.000 1.033 260 Y CA -0.472 57.625 58.100 -0.005 0.000 1.094 260 Y CB 1.688 40.147 38.460 -0.002 0.000 1.210 260 Y HN 0.739 nan 8.280 nan 0.000 0.456 261 G N 0.388 109.257 108.800 0.116 0.000 2.148 261 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.254 261 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.254 261 G C -0.054 174.841 174.900 -0.009 0.000 0.981 261 G CA -0.301 44.828 45.100 0.048 0.000 0.670 261 G HN 0.739 nan 8.290 nan 0.000 0.528 262 C N -0.145 119.145 119.300 -0.018 0.000 2.665 262 C HA 0.264 4.721 4.460 -0.004 0.000 0.416 262 C C 2.324 177.246 174.990 -0.114 0.000 1.305 262 C CA 0.326 59.316 59.018 -0.046 0.000 1.903 262 C CB 0.259 27.974 27.740 -0.041 0.000 2.704 262 C HN 0.632 nan 8.230 nan 0.000 0.629 263 L N 2.530 123.684 121.223 -0.115 0.000 2.043 263 L HA -0.190 4.148 4.340 -0.004 0.000 0.212 263 L C 2.508 179.286 176.870 -0.154 0.000 1.075 263 L CA 2.363 57.120 54.840 -0.138 0.000 0.752 263 L CB -0.802 41.214 42.059 -0.072 0.000 0.891 263 L HN 0.881 nan 8.230 nan 0.000 0.432 264 E N -1.708 118.393 120.200 -0.166 0.000 2.409 264 E HA -0.175 4.172 4.350 -0.004 0.000 0.198 264 E C 1.615 178.165 176.600 -0.084 0.000 1.024 264 E CA 1.093 57.421 56.400 -0.121 0.000 0.861 264 E CB -0.675 28.942 29.700 -0.138 0.000 0.788 264 E HN 0.661 nan 8.360 nan 0.000 0.521 265 T N -1.371 113.120 114.554 -0.106 0.000 3.072 265 T HA -0.031 4.316 4.350 -0.004 0.000 0.266 265 T C 1.723 176.359 174.700 -0.108 0.000 1.127 265 T CA 0.827 62.877 62.100 -0.082 0.000 1.107 265 T CB 0.187 69.008 68.868 -0.078 0.000 0.910 265 T HN 0.257 nan 8.240 nan 0.000 0.513 266 V N -3.869 115.939 119.914 -0.176 0.000 3.485 266 V HA 0.832 4.950 4.120 -0.004 0.000 0.280 266 V C 1.679 177.715 176.094 -0.098 0.000 1.495 266 V CA 0.098 62.275 62.300 -0.205 0.000 1.018 266 V CB -0.100 31.370 31.823 -0.589 0.000 0.818 266 V HN 0.423 nan 8.190 nan 0.000 0.436 267 A N 0.919 123.696 122.820 -0.073 0.000 2.551 267 A HA 0.539 4.857 4.320 -0.004 0.000 0.252 267 A C 1.172 178.765 177.584 0.016 0.000 1.199 267 A CA 0.644 52.679 52.037 -0.004 0.000 0.972 267 A CB -0.004 19.000 19.000 0.006 0.000 1.153 267 A HN 0.771 nan 8.150 nan 0.000 0.559 268 S N -0.217 115.485 115.700 0.003 0.000 2.600 268 S HA 0.274 4.741 4.470 -0.004 0.000 0.265 268 S C 1.053 175.666 174.600 0.022 0.000 1.325 268 S CA 0.439 58.652 58.200 0.021 0.000 1.002 268 S CB 1.111 64.324 63.200 0.022 0.000 0.921 268 S HN 0.203 nan 8.310 nan 0.000 0.554 269 S N 0.802 116.509 115.700 0.012 0.000 2.383 269 S HA -0.166 4.302 4.470 -0.004 0.000 0.229 269 S C 1.948 176.556 174.600 0.014 0.000 1.030 269 S CA 1.586 59.789 58.200 0.006 0.000 1.002 269 S CB -0.608 62.566 63.200 -0.043 0.000 0.829 269 S HN 0.838 nan 8.310 nan 0.000 0.467 270 Q N 1.640 121.452 119.800 0.019 0.000 2.084 270 Q HA 0.044 4.382 4.340 -0.004 0.000 0.202 270 Q C 2.063 178.076 176.000 0.023 0.000 0.978 270 Q CA 1.705 57.524 55.803 0.026 0.000 0.844 270 Q CB -0.623 28.135 28.738 0.034 0.000 0.898 270 Q HN 0.475 nan 8.270 nan 0.000 0.426 271 A N 0.002 122.833 122.820 0.019 0.000 1.933 271 A HA -0.123 4.194 4.320 -0.004 0.000 0.218 271 A C 2.074 179.671 177.584 0.022 0.000 1.175 271 A CA 1.443 53.488 52.037 0.013 0.000 0.628 271 A CB -0.682 18.315 19.000 -0.005 0.000 0.814 271 A HN 0.476 nan 8.150 nan 0.000 0.444 272 I N -0.822 119.764 120.570 0.027 0.000 2.163 272 I HA -0.263 3.904 4.170 -0.004 0.000 0.240 272 I C 2.741 178.877 176.117 0.031 0.000 1.081 272 I CA 1.399 62.720 61.300 0.036 0.000 1.353 272 I CB -0.385 37.638 38.000 0.038 0.000 1.054 272 I HN 0.250 nan 8.210 nan 0.000 0.407 273 R N 0.684 121.200 120.500 0.027 0.000 2.091 273 R HA -0.185 4.152 4.340 -0.004 0.000 0.238 273 R C 1.905 178.219 176.300 0.025 0.000 1.136 273 R CA 1.760 57.875 56.100 0.025 0.000 0.959 273 R CB -0.527 29.788 30.300 0.025 0.000 0.856 273 R HN 0.359 nan 8.270 nan 0.000 0.437 274 D N 0.521 120.936 120.400 0.024 0.000 2.144 274 D HA -0.146 4.491 4.640 -0.004 0.000 0.199 274 D C 1.949 178.265 176.300 0.025 0.000 0.984 274 D CA 1.142 55.156 54.000 0.023 0.000 0.834 274 D CB -0.099 40.714 40.800 0.021 0.000 0.955 274 D HN 0.301 nan 8.370 nan 0.000 0.465 275 Q N -0.039 119.778 119.800 0.029 0.000 2.046 275 Q HA -0.084 4.254 4.340 -0.004 0.000 0.200 275 Q C 2.351 178.369 176.000 0.031 0.000 0.975 275 Q CA 0.799 56.623 55.803 0.035 0.000 0.836 275 Q CB 0.068 28.833 28.738 0.045 0.000 0.896 275 Q HN 0.131 nan 8.270 nan 0.000 0.428 276 V N 0.532 120.464 119.914 0.029 0.000 2.287 276 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 276 V C 2.195 178.301 176.094 0.022 0.000 1.053 276 V CA 2.258 64.573 62.300 0.024 0.000 1.027 276 V CB -0.921 30.915 31.823 0.023 0.000 0.646 276 V HN 0.466 nan 8.190 nan 0.000 0.447 277 T N 0.443 115.009 114.554 0.021 0.000 2.720 277 T HA -0.208 4.139 4.350 -0.004 0.000 0.268 277 T C 2.024 176.735 174.700 0.019 0.000 1.037 277 T CA 1.732 63.843 62.100 0.019 0.000 1.144 277 T CB -0.470 68.410 68.868 0.019 0.000 0.864 277 T HN 0.585 nan 8.240 nan 0.000 0.444 278 A N 1.640 124.473 122.820 0.021 0.000 1.898 278 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 278 A C 2.395 179.992 177.584 0.021 0.000 1.181 278 A CA 1.241 53.291 52.037 0.021 0.000 0.620 278 A CB -0.425 18.590 19.000 0.024 0.000 0.819 278 A HN 0.419 nan 8.150 nan 0.000 0.442 279 R N -0.696 119.817 120.500 0.022 0.000 2.115 279 R HA 0.075 4.413 4.340 -0.004 0.000 0.226 279 R C 1.899 178.209 176.300 0.017 0.000 1.100 279 R CA 1.297 57.409 56.100 0.020 0.000 0.980 279 R CB -0.395 29.918 30.300 0.022 0.000 0.875 279 R HN 0.542 nan 8.270 nan 0.000 0.445 280 I N 0.968 121.547 120.570 0.016 0.000 2.252 280 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 280 I C 2.278 178.403 176.117 0.013 0.000 1.102 280 I CA 1.149 62.457 61.300 0.014 0.000 1.385 280 I CB -0.176 37.832 38.000 0.013 0.000 1.064 280 I HN 0.146 nan 8.210 nan 0.000 0.414 281 Q N 0.503 120.311 119.800 0.014 0.000 2.167 281 Q HA -0.101 4.236 4.340 -0.004 0.000 0.202 281 Q C 2.284 178.292 176.000 0.013 0.000 0.970 281 Q CA 1.576 57.386 55.803 0.013 0.000 0.855 281 Q CB -0.352 28.394 28.738 0.014 0.000 0.911 281 Q HN 0.558 nan 8.270 nan 0.000 0.438 282 A N -0.120 122.708 122.820 0.014 0.000 2.206 282 A HA 0.302 4.620 4.320 -0.004 0.000 0.211 282 A C 1.442 179.033 177.584 0.012 0.000 1.158 282 A CA 1.044 53.089 52.037 0.013 0.000 0.761 282 A CB -0.105 18.904 19.000 0.015 0.000 0.801 282 A HN 0.438 nan 8.150 nan 0.000 0.473 283 G N -0.759 108.047 108.800 0.011 0.000 2.148 283 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.203 283 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.203 283 G C -0.270 174.636 174.900 0.010 0.000 0.993 283 G CA 0.041 45.147 45.100 0.010 0.000 0.661 283 G HN 0.565 nan 8.290 nan 0.000 0.518 284 E N 1.955 122.162 120.200 0.011 0.000 2.344 284 E HA 0.330 4.678 4.350 -0.004 0.000 0.270 284 E C -1.920 174.685 176.600 0.009 0.000 1.021 284 E CA -1.331 55.075 56.400 0.010 0.000 0.887 284 E CB 1.138 30.845 29.700 0.012 0.000 0.997 284 E HN 0.264 nan 8.360 nan 0.000 0.429 285 P HA 0.045 nan 4.420 nan 0.000 0.275 285 P C -0.726 176.578 177.300 0.007 0.000 1.227 285 P CA -0.166 62.938 63.100 0.007 0.000 0.781 285 P CB 1.310 33.013 31.700 0.006 0.000 0.906 286 S N 0.750 116.454 115.700 0.007 0.000 2.565 286 S HA 0.180 4.648 4.470 -0.004 0.000 0.274 286 S C 0.948 175.551 174.600 0.006 0.000 1.144 286 S CA -0.441 57.763 58.200 0.007 0.000 0.849 286 S CB -0.039 63.166 63.200 0.008 0.000 1.103 286 S HN 0.639 nan 8.310 nan 0.000 0.455 287 C N 3.075 122.378 119.300 0.005 0.000 2.472 287 C HA 0.298 4.755 4.460 -0.004 0.000 0.278 287 C C 1.913 176.907 174.990 0.006 0.000 1.447 287 C CA 0.164 59.185 59.018 0.004 0.000 1.773 287 C CB -2.002 25.740 27.740 0.003 0.000 1.793 287 C HN 0.713 nan 8.230 nan 0.000 0.544 288 L N 1.014 122.241 121.223 0.007 0.000 2.558 288 L HA 0.187 4.525 4.340 -0.004 0.000 0.225 288 L C 2.767 179.642 176.870 0.009 0.000 1.128 288 L CA 0.665 55.510 54.840 0.008 0.000 0.868 288 L CB -0.386 41.679 42.059 0.010 0.000 1.006 288 L HN 0.346 nan 8.230 nan 0.000 0.454 289 A N -0.027 122.798 122.820 0.008 0.000 2.216 289 A HA -0.106 4.212 4.320 -0.004 0.000 0.214 289 A C 2.055 179.644 177.584 0.008 0.000 1.160 289 A CA 1.741 53.783 52.037 0.009 0.000 0.725 289 A CB -0.600 18.405 19.000 0.008 0.000 0.784 289 A HN 0.464 nan 8.150 nan 0.000 0.472 290 T N -4.006 110.553 114.554 0.007 0.000 3.040 290 T HA 0.357 4.704 4.350 -0.004 0.000 0.266 290 T C 0.180 174.885 174.700 0.008 0.000 1.005 290 T CA -0.035 62.069 62.100 0.007 0.000 0.906 290 T CB -0.163 68.709 68.868 0.006 0.000 1.082 290 T HN -0.064 nan 8.240 nan 0.000 0.531 291 V N 3.223 123.142 119.914 0.008 0.000 2.530 291 V HA 0.272 4.389 4.120 -0.004 0.000 0.282 291 V C 0.208 176.308 176.094 0.010 0.000 1.048 291 V CA -0.645 61.660 62.300 0.009 0.000 0.997 291 V CB 0.874 32.702 31.823 0.009 0.000 0.987 291 V HN 0.408 nan 8.190 nan 0.000 0.477 292 E N 3.687 123.893 120.200 0.010 0.000 2.283 292 E HA 0.298 4.646 4.350 -0.004 0.000 0.278 292 E C 0.093 176.701 176.600 0.013 0.000 1.027 292 E CA -0.361 56.045 56.400 0.011 0.000 0.843 292 E CB 0.869 30.576 29.700 0.010 0.000 1.062 292 E HN 0.722 nan 8.360 nan 0.000 0.401 293 E N 1.246 121.455 120.200 0.015 0.000 2.246 293 E HA -0.175 4.173 4.350 -0.004 0.000 0.211 293 E C -0.171 176.440 176.600 0.018 0.000 1.278 293 E CA -0.006 56.404 56.400 0.017 0.000 0.694 293 E CB -0.999 28.712 29.700 0.018 0.000 1.166 293 E HN 0.408 nan 8.360 nan 0.000 0.370 294 I N 1.577 122.157 120.570 0.018 0.000 2.828 294 I HA -0.074 4.093 4.170 -0.004 0.000 0.292 294 I C 1.448 177.578 176.117 0.021 0.000 1.206 294 I CA 0.944 62.254 61.300 0.018 0.000 1.420 294 I CB -0.328 37.682 38.000 0.017 0.000 1.368 294 I HN 0.248 nan 8.210 nan 0.000 0.556 295 S N 6.889 122.602 115.700 0.021 0.000 2.745 295 S HA 0.490 4.958 4.470 -0.004 0.000 0.292 295 S C 1.202 175.816 174.600 0.023 0.000 1.133 295 S CA -0.931 57.284 58.200 0.025 0.000 0.998 295 S CB 2.200 65.416 63.200 0.027 0.000 1.087 295 S HN 0.422 nan 8.310 nan 0.000 0.551 296 I N 0.974 121.560 120.570 0.026 0.000 2.315 296 I HA -0.101 4.066 4.170 -0.004 0.000 0.248 296 I C 2.384 178.509 176.117 0.012 0.000 1.117 296 I CA 1.429 62.742 61.300 0.021 0.000 1.404 296 I CB -1.741 36.275 38.000 0.027 0.000 1.071 296 I HN 0.714 nan 8.210 nan 0.000 0.419 297 E N 1.227 121.435 120.200 0.014 0.000 2.085 297 E HA -0.223 4.125 4.350 -0.004 0.000 0.194 297 E C 1.783 178.386 176.600 0.005 0.000 0.994 297 E CA 1.499 57.903 56.400 0.007 0.000 0.801 297 E CB -0.223 29.485 29.700 0.012 0.000 0.743 297 E HN 0.431 nan 8.360 nan 0.000 0.453 298 D N -0.045 120.360 120.400 0.009 0.000 2.117 298 D HA -0.132 4.506 4.640 -0.004 0.000 0.197 298 D C 1.988 178.291 176.300 0.006 0.000 0.987 298 D CA 0.873 54.878 54.000 0.008 0.000 0.829 298 D CB -0.256 40.551 40.800 0.011 0.000 0.961 298 D HN 0.216 nan 8.370 nan 0.000 0.460 299 I N 0.405 120.981 120.570 0.008 0.000 2.226 299 I HA -0.272 3.895 4.170 -0.004 0.000 0.245 299 I C 2.415 178.533 176.117 0.002 0.000 1.100 299 I CA 0.719 62.023 61.300 0.008 0.000 1.374 299 I CB -0.239 37.769 38.000 0.014 0.000 1.057 299 I HN 0.057 nan 8.210 nan 0.000 0.413 300 C N 0.709 120.008 119.300 -0.002 0.000 2.425 300 C HA -0.086 4.372 4.460 -0.004 0.000 0.277 300 C C 3.166 178.147 174.990 -0.014 0.000 1.280 300 C CA 0.908 59.919 59.018 -0.011 0.000 1.744 300 C CB -1.205 26.523 27.740 -0.019 0.000 1.989 300 C HN 0.596 nan 8.230 nan 0.000 0.491 301 A N 0.250 123.064 122.820 -0.010 0.000 1.968 301 A HA 0.185 4.502 4.320 -0.004 0.000 0.217 301 A C 2.317 179.896 177.584 -0.008 0.000 1.169 301 A CA 1.753 53.784 52.037 -0.010 0.000 0.638 301 A CB -0.669 18.327 19.000 -0.006 0.000 0.812 301 A HN 0.537 nan 8.150 nan 0.000 0.446 302 A N -0.003 122.815 122.820 -0.004 0.000 1.873 302 A HA 0.230 4.548 4.320 -0.004 0.000 0.215 302 A C 2.500 180.081 177.584 -0.004 0.000 1.186 302 A CA 1.878 53.914 52.037 -0.002 0.000 0.616 302 A CB -1.003 17.998 19.000 0.002 0.000 0.823 302 A HN 0.941 nan 8.150 nan 0.000 0.442 303 A N 0.048 122.865 122.820 -0.005 0.000 1.858 303 A HA 0.146 4.464 4.320 -0.004 0.000 0.216 303 A C 2.534 180.110 177.584 -0.014 0.000 1.190 303 A CA 2.225 54.257 52.037 -0.008 0.000 0.617 303 A CB -1.196 17.799 19.000 -0.007 0.000 0.827 303 A HN 1.134 nan 8.150 nan 0.000 0.443 304 A N -0.841 121.967 122.820 -0.020 0.000 1.948 304 A HA -0.224 4.094 4.320 -0.004 0.000 0.220 304 A C 1.811 179.384 177.584 -0.019 0.000 1.177 304 A CA 1.945 53.967 52.037 -0.025 0.000 0.636 304 A CB -0.478 18.504 19.000 -0.030 0.000 0.815 304 A HN 0.493 nan 8.150 nan 0.000 0.449 305 D N -1.727 118.665 120.400 -0.014 0.000 2.328 305 D HA 0.241 4.879 4.640 -0.004 0.000 0.221 305 D C 1.160 177.455 176.300 -0.008 0.000 1.072 305 D CA 0.952 54.946 54.000 -0.010 0.000 0.850 305 D CB 0.088 40.884 40.800 -0.008 0.000 0.922 305 D HN 0.569 nan 8.370 nan 0.000 0.516 306 G N 2.124 110.919 108.800 -0.008 0.000 2.144 306 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.218 306 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.218 306 G C 0.074 174.971 174.900 -0.004 0.000 0.988 306 G CA 0.047 45.143 45.100 -0.006 0.000 0.659 306 G HN 0.387 nan 8.290 nan 0.000 0.522 307 D N 0.578 120.977 120.400 -0.003 0.000 2.382 307 D HA 0.443 5.081 4.640 -0.004 0.000 0.259 307 D C -0.075 176.226 176.300 0.001 0.000 1.224 307 D CA -1.382 52.618 54.000 0.000 0.000 0.894 307 D CB 1.000 41.801 40.800 0.001 0.000 1.127 307 D HN 0.123 nan 8.370 nan 0.000 0.487 308 P HA -0.182 nan 4.420 nan 0.000 0.216 308 P C 1.416 178.718 177.300 0.004 0.000 1.153 308 P CA 0.494 63.595 63.100 0.002 0.000 0.858 308 P CB 0.105 31.806 31.700 0.002 0.000 0.789 309 L N -0.313 120.914 121.223 0.006 0.000 2.017 309 L HA -0.118 4.219 4.340 -0.004 0.000 0.208 309 L C 2.250 179.127 176.870 0.011 0.000 1.073 309 L CA 2.268 57.114 54.840 0.010 0.000 0.745 309 L CB -1.594 40.471 42.059 0.011 0.000 0.894 309 L HN -0.109 nan 8.230 nan 0.000 0.432 310 A N -1.188 121.638 122.820 0.009 0.000 1.902 310 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 310 A C 2.270 179.859 177.584 0.009 0.000 1.181 310 A CA 1.908 53.951 52.037 0.010 0.000 0.623 310 A CB -1.141 17.863 19.000 0.006 0.000 0.818 310 A HN 0.321 nan 8.150 nan 0.000 0.443 311 V N 0.477 120.394 119.914 0.004 0.000 2.255 311 V HA -0.312 3.806 4.120 -0.004 0.000 0.247 311 V C 2.357 178.454 176.094 0.006 0.000 1.051 311 V CA 2.634 64.936 62.300 0.003 0.000 1.018 311 V CB -0.858 30.965 31.823 -0.001 0.000 0.641 311 V HN 0.699 nan 8.190 nan 0.000 0.445 312 D N -0.448 119.956 120.400 0.007 0.000 2.117 312 D HA -0.146 4.491 4.640 -0.004 0.000 0.197 312 D C 1.999 178.308 176.300 0.016 0.000 0.987 312 D CA 1.300 55.304 54.000 0.008 0.000 0.829 312 D CB -0.056 40.749 40.800 0.008 0.000 0.961 312 D HN 0.219 nan 8.370 nan 0.000 0.460 313 V N 0.703 120.631 119.914 0.022 0.000 2.295 313 V HA -0.216 3.902 4.120 -0.004 0.000 0.246 313 V C 2.337 178.455 176.094 0.040 0.000 1.049 313 V CA 0.983 63.304 62.300 0.035 0.000 1.024 313 V CB -0.362 31.481 31.823 0.034 0.000 0.648 313 V HN 0.320 nan 8.190 nan 0.000 0.447 314 I N -0.090 120.498 120.570 0.029 0.000 2.286 314 I HA -0.235 3.932 4.170 -0.004 0.000 0.248 314 I C 2.547 178.684 176.117 0.032 0.000 1.115 314 I CA 1.518 62.837 61.300 0.032 0.000 1.392 314 I CB -1.327 36.684 38.000 0.019 0.000 1.065 314 I HN 0.453 nan 8.210 nan 0.000 0.418 315 Q N -0.002 119.808 119.800 0.018 0.000 2.079 315 Q HA -0.248 4.089 4.340 -0.004 0.000 0.200 315 Q C 2.245 178.238 176.000 -0.011 0.000 0.974 315 Q CA 1.469 57.275 55.803 0.004 0.000 0.840 315 Q CB -0.219 28.515 28.738 -0.006 0.000 0.898 315 Q HN 0.539 nan 8.270 nan 0.000 0.430 316 Q N 0.533 120.329 119.800 -0.007 0.000 2.096 316 Q HA -0.215 4.123 4.340 -0.004 0.000 0.204 316 Q C 2.125 178.142 176.000 0.029 0.000 0.982 316 Q CA 1.132 56.915 55.803 -0.033 0.000 0.850 316 Q CB -0.079 28.673 28.738 0.025 0.000 0.901 316 Q HN 0.312 nan 8.270 nan 0.000 0.422 317 L N 0.340 121.627 121.223 0.105 0.000 2.012 317 L HA -0.082 4.256 4.340 -0.004 0.000 0.210 317 L C 2.150 179.091 176.870 0.118 0.000 1.073 317 L CA 2.556 57.489 54.840 0.156 0.000 0.748 317 L CB -1.149 40.975 42.059 0.109 0.000 0.891 317 L HN 0.281 nan 8.230 nan 0.000 0.431 318 G N -0.842 107.997 108.800 0.064 0.000 2.442 318 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.219 318 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.219 318 G C 1.741 176.647 174.900 0.010 0.000 1.141 318 G CA 0.879 46.007 45.100 0.046 0.000 0.763 318 G HN 0.427 nan 8.290 nan 0.000 0.554 319 R N -0.976 119.492 120.500 -0.054 0.000 2.081 319 R HA -0.080 4.258 4.340 -0.004 0.000 0.235 319 R C 2.358 178.596 176.300 -0.103 0.000 1.131 319 R CA 1.418 57.438 56.100 -0.133 0.000 0.960 319 R CB -0.482 29.664 30.300 -0.257 0.000 0.856 319 R HN 0.443 nan 8.270 nan 0.000 0.436 320 Y N 0.986 121.292 120.300 0.011 0.000 2.200 320 Y HA -0.119 4.428 4.550 -0.004 0.000 0.290 320 Y C 2.253 178.159 175.900 0.010 0.000 1.137 320 Y CA 0.935 59.042 58.100 0.012 0.000 1.163 320 Y CB -0.493 37.976 38.460 0.015 0.000 0.988 320 Y HN -0.025 nan 8.280 nan 0.000 0.518 321 L N -1.137 120.187 121.223 0.169 0.000 2.046 321 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 321 L C 2.677 179.579 176.870 0.053 0.000 1.077 321 L CA 1.370 56.265 54.840 0.092 0.000 0.747 321 L CB -1.196 40.905 42.059 0.070 0.000 0.896 321 L HN 0.311 nan 8.230 nan 0.000 0.432 322 G N -0.316 108.503 108.800 0.032 0.000 2.440 322 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.218 322 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.218 322 G C 1.773 176.682 174.900 0.014 0.000 1.154 322 G CA 0.889 45.990 45.100 0.002 0.000 0.767 322 G HN 0.478 nan 8.290 nan 0.000 0.552 323 A N 1.129 123.971 122.820 0.037 0.000 1.877 323 A HA 0.257 4.575 4.320 -0.004 0.000 0.216 323 A C 2.821 180.441 177.584 0.060 0.000 1.186 323 A CA 2.357 54.425 52.037 0.051 0.000 0.620 323 A CB -0.794 18.258 19.000 0.086 0.000 0.822 323 A HN 0.803 nan 8.150 nan 0.000 0.443 324 A N -0.250 122.613 122.820 0.072 0.000 1.898 324 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 324 A C 2.099 179.719 177.584 0.061 0.000 1.181 324 A CA 1.408 53.485 52.037 0.066 0.000 0.620 324 A CB -0.561 18.477 19.000 0.064 0.000 0.819 324 A HN 0.489 nan 8.150 nan 0.000 0.442 325 I N -0.200 120.398 120.570 0.045 0.000 2.315 325 I HA -0.240 3.928 4.170 -0.004 0.000 0.248 325 I C 2.915 179.066 176.117 0.057 0.000 1.117 325 I CA 0.894 62.217 61.300 0.039 0.000 1.404 325 I CB -0.301 37.701 38.000 0.004 0.000 1.071 325 I HN 0.345 nan 8.210 nan 0.000 0.419 326 A N 1.137 123.984 122.820 0.045 0.000 1.940 326 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 326 A C 2.297 179.923 177.584 0.070 0.000 1.176 326 A CA 1.482 53.550 52.037 0.053 0.000 0.631 326 A CB -0.788 18.228 19.000 0.026 0.000 0.814 326 A HN 0.376 nan 8.150 nan 0.000 0.446 327 I N -0.564 120.046 120.570 0.067 0.000 2.163 327 I HA -0.235 3.932 4.170 -0.004 0.000 0.243 327 I C 2.341 178.526 176.117 0.114 0.000 1.085 327 I CA 1.298 62.641 61.300 0.072 0.000 1.347 327 I CB -0.300 37.741 38.000 0.069 0.000 1.044 327 I HN 0.165 nan 8.210 nan 0.000 0.408 328 V N 0.946 120.954 119.914 0.158 0.000 2.427 328 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 328 V C 2.273 178.554 176.094 0.312 0.000 1.051 328 V CA 1.744 64.211 62.300 0.278 0.000 1.048 328 V CB -0.381 31.565 31.823 0.205 0.000 0.666 328 V HN 0.324 nan 8.190 nan 0.000 0.456 329 I N 0.187 120.887 120.570 0.216 0.000 2.142 329 I HA -0.247 3.921 4.170 -0.004 0.000 0.240 329 I C 2.480 178.801 176.117 0.339 0.000 1.078 329 I CA 1.550 63.003 61.300 0.256 0.000 1.343 329 I CB -0.573 37.561 38.000 0.223 0.000 1.046 329 I HN 0.348 nan 8.210 nan 0.000 0.405 330 N N 0.815 119.638 118.700 0.205 0.000 2.094 330 N HA -0.185 4.552 4.740 -0.004 0.000 0.191 330 N C 1.921 177.510 175.510 0.131 0.000 1.023 330 N CA 1.560 54.673 53.050 0.104 0.000 0.857 330 N CB -0.295 38.186 38.487 -0.010 0.000 1.013 330 N HN 0.346 nan 8.380 nan 0.000 0.426 331 L N -1.307 119.933 121.223 0.028 0.000 2.209 331 L HA 0.013 4.351 4.340 -0.004 0.000 0.207 331 L C 1.264 177.904 176.870 -0.383 0.000 1.094 331 L CA 0.714 55.412 54.840 -0.236 0.000 0.790 331 L CB -0.089 41.703 42.059 -0.445 0.000 0.932 331 L HN 0.036 nan 8.230 nan 0.000 0.447 332 F N -1.898 118.110 119.950 0.097 0.000 2.727 332 F HA 0.201 4.725 4.527 -0.005 0.000 0.302 332 F C 0.925 176.719 175.800 -0.010 0.000 1.107 332 F CA -0.503 57.522 58.000 0.042 0.000 1.277 332 F CB -0.002 39.012 39.000 0.024 0.000 1.079 332 F HN -0.013 nan 8.300 nan 0.000 0.594 333 N N 1.380 120.157 118.700 0.129 0.000 2.714 333 N HA -0.139 4.599 4.740 -0.004 0.000 0.253 333 N C -2.658 172.803 175.510 -0.082 0.000 1.024 333 N CA 0.133 53.067 53.050 -0.193 0.000 0.726 333 N CB -0.677 37.508 38.487 -0.503 0.000 0.908 333 N HN 0.105 nan 8.380 nan 0.000 0.542 334 P HA 0.129 nan 4.420 nan 0.000 0.274 334 P C 0.109 177.394 177.300 -0.025 0.000 1.237 334 P CA 0.032 63.136 63.100 0.006 0.000 0.793 334 P CB 0.565 32.277 31.700 0.019 0.000 0.977 335 E N -0.192 119.991 120.200 -0.029 0.000 2.474 335 E HA 0.091 4.438 4.350 -0.004 0.000 0.194 335 E C 0.469 177.057 176.600 -0.020 0.000 1.041 335 E CA 0.404 56.787 56.400 -0.029 0.000 0.874 335 E CB 0.325 30.008 29.700 -0.030 0.000 0.914 335 E HN 0.358 nan 8.360 nan 0.000 0.498 336 K N 0.828 121.215 120.400 -0.022 0.000 2.572 336 K HA 0.291 4.609 4.320 -0.004 0.000 0.263 336 K C -1.887 174.690 176.600 -0.039 0.000 0.932 336 K CA -0.569 55.702 56.287 -0.026 0.000 0.838 336 K CB 1.567 34.053 32.500 -0.023 0.000 1.366 336 K HN -0.140 nan 8.250 nan 0.000 0.425 337 I N 5.111 125.650 120.570 -0.052 0.000 2.406 337 I HA 0.392 4.560 4.170 -0.004 0.000 0.290 337 I C -0.425 175.634 176.117 -0.097 0.000 0.999 337 I CA -0.672 60.581 61.300 -0.078 0.000 1.124 337 I CB 1.201 39.148 38.000 -0.089 0.000 1.289 337 I HN 0.507 nan 8.210 nan 0.000 0.441 338 L N 5.884 127.046 121.223 -0.102 0.000 2.334 338 L HA 0.607 4.944 4.340 -0.004 0.000 0.276 338 L C -0.472 176.323 176.870 -0.125 0.000 1.014 338 L CA -0.858 53.926 54.840 -0.092 0.000 0.815 338 L CB 2.437 44.451 42.059 -0.076 0.000 1.268 338 L HN 0.288 nan 8.230 nan 0.000 0.428 339 I N 1.808 122.333 120.570 -0.076 0.000 2.378 339 I HA 0.536 4.704 4.170 -0.004 0.000 0.291 339 I C 0.406 176.541 176.117 0.031 0.000 0.992 339 I CA -0.179 61.098 61.300 -0.039 0.000 1.154 339 I CB 1.496 39.495 38.000 -0.001 0.000 1.315 339 I HN 0.636 nan 8.210 nan 0.000 0.448 340 G N 3.019 111.815 108.800 -0.007 0.000 2.542 340 G HA2 0.789 4.747 3.960 -0.004 0.000 0.311 340 G HA3 0.789 4.747 3.960 -0.004 0.000 0.311 340 G C -0.444 174.574 174.900 0.197 0.000 1.298 340 G CA -0.668 44.543 45.100 0.185 0.000 0.973 340 G HN 1.014 nan 8.290 nan 0.000 0.487 341 G N -0.999 107.756 108.800 -0.075 0.000 2.339 341 G HA2 0.365 4.323 3.960 -0.004 0.000 0.381 341 G HA3 0.365 4.323 3.960 -0.004 0.000 0.381 341 G C 0.753 175.253 174.900 -0.667 0.000 1.400 341 G CA 0.459 45.237 45.100 -0.536 0.000 1.002 341 G HN 1.819 nan 8.290 nan 0.000 0.633 342 V N -0.987 118.538 119.914 -0.648 0.000 2.594 342 V HA -0.047 4.070 4.120 -0.004 0.000 0.253 342 V C 2.606 178.602 176.094 -0.163 0.000 1.069 342 V CA 2.363 64.460 62.300 -0.338 0.000 1.082 342 V CB -0.711 31.021 31.823 -0.151 0.000 0.680 342 V HN 0.975 nan 8.190 nan 0.000 0.469 343 I N 1.974 122.477 120.570 -0.113 0.000 2.657 343 I HA -0.173 3.995 4.170 -0.004 0.000 0.261 343 I C 2.109 178.201 176.117 -0.042 0.000 1.212 343 I CA 1.227 62.502 61.300 -0.042 0.000 1.453 343 I CB -0.783 37.222 38.000 0.008 0.000 1.092 343 I HN 0.352 nan 8.210 nan 0.000 0.452 344 N N 0.155 118.817 118.700 -0.064 0.000 2.520 344 N HA -0.215 4.523 4.740 -0.004 0.000 0.185 344 N C 1.691 177.139 175.510 -0.105 0.000 1.068 344 N CA 0.588 53.598 53.050 -0.067 0.000 0.911 344 N CB -0.186 38.287 38.487 -0.024 0.000 0.961 344 N HN 0.602 nan 8.380 nan 0.000 0.446 345 Q N 0.250 119.999 119.800 -0.084 0.000 2.181 345 Q HA -0.028 4.310 4.340 -0.004 0.000 0.205 345 Q C 0.661 176.613 176.000 -0.080 0.000 0.980 345 Q CA 1.208 56.969 55.803 -0.070 0.000 0.862 345 Q CB 0.071 28.779 28.738 -0.050 0.000 0.905 345 Q HN 0.284 nan 8.270 nan 0.000 0.429 346 A N 0.560 123.330 122.820 -0.084 0.000 2.610 346 A HA 0.100 4.418 4.320 -0.004 0.000 0.286 346 A C 1.274 178.775 177.584 -0.139 0.000 1.306 346 A CA -0.290 51.697 52.037 -0.083 0.000 0.942 346 A CB -0.120 18.854 19.000 -0.043 0.000 1.112 346 A HN 0.411 nan 8.150 nan 0.000 0.527 347 K N 0.262 120.508 120.400 -0.256 0.000 2.152 347 K HA -0.171 4.146 4.320 -0.004 0.000 0.206 347 K C 1.749 178.064 176.600 -0.475 0.000 1.048 347 K CA 1.965 57.908 56.287 -0.574 0.000 0.933 347 K CB -0.480 31.420 32.500 -0.999 0.000 0.721 347 K HN 0.428 nan 8.250 nan 0.000 0.447 348 S N 0.861 116.402 115.700 -0.264 0.000 2.419 348 S HA -0.104 4.364 4.470 -0.004 0.000 0.233 348 S C 1.930 176.484 174.600 -0.077 0.000 1.016 348 S CA 0.874 58.986 58.200 -0.146 0.000 0.974 348 S CB -0.281 62.861 63.200 -0.097 0.000 0.786 348 S HN 0.294 nan 8.310 nan 0.000 0.492 349 I N 0.460 120.989 120.570 -0.068 0.000 2.628 349 I HA 0.216 4.383 4.170 -0.004 0.000 0.255 349 I C 2.279 178.404 176.117 0.013 0.000 1.119 349 I CA 0.401 61.688 61.300 -0.022 0.000 1.448 349 I CB -1.190 36.798 38.000 -0.020 0.000 1.133 349 I HN 0.333 nan 8.210 nan 0.000 0.438 350 L N 0.335 121.571 121.223 0.022 0.000 2.027 350 L HA -0.179 4.159 4.340 -0.004 0.000 0.206 350 L C 2.598 179.602 176.870 0.223 0.000 1.074 350 L CA 1.881 56.787 54.840 0.110 0.000 0.745 350 L CB -0.729 41.412 42.059 0.136 0.000 0.898 350 L HN 0.052 nan 8.230 nan 0.000 0.433 351 Y N 0.175 120.469 120.300 -0.010 0.000 2.145 351 Y HA -0.078 4.469 4.550 -0.005 0.000 0.286 351 Y C -0.163 175.727 175.900 -0.017 0.000 1.145 351 Y CA 0.651 58.744 58.100 -0.012 0.000 1.148 351 Y CB -2.494 35.960 38.460 -0.010 0.000 0.981 351 Y HN 0.278 nan 8.280 nan 0.000 0.507 352 P HA -0.117 nan 4.420 nan 0.000 0.216 352 P C 1.897 179.215 177.300 0.031 0.000 1.150 352 P CA 2.217 65.356 63.100 0.065 0.000 0.837 352 P CB 0.038 31.763 31.700 0.043 0.000 0.786 353 S N -0.842 114.879 115.700 0.035 0.000 2.368 353 S HA -0.105 4.363 4.470 -0.004 0.000 0.224 353 S C 1.856 176.452 174.600 -0.006 0.000 1.029 353 S CA 1.015 59.219 58.200 0.007 0.000 0.988 353 S CB -1.022 62.183 63.200 0.009 0.000 0.838 353 S HN 0.111 nan 8.310 nan 0.000 0.462 354 I N 1.522 122.099 120.570 0.011 0.000 2.163 354 I HA -0.223 3.944 4.170 -0.004 0.000 0.243 354 I C 2.463 178.550 176.117 -0.049 0.000 1.085 354 I CA 1.411 62.700 61.300 -0.019 0.000 1.347 354 I CB -0.515 37.463 38.000 -0.036 0.000 1.044 354 I HN 0.339 nan 8.210 nan 0.000 0.408 355 E N 0.311 120.483 120.200 -0.047 0.000 2.110 355 E HA -0.283 4.065 4.350 -0.004 0.000 0.193 355 E C 2.189 178.733 176.600 -0.094 0.000 0.988 355 E CA 0.984 57.340 56.400 -0.072 0.000 0.804 355 E CB -0.129 29.545 29.700 -0.043 0.000 0.745 355 E HN 0.484 nan 8.360 nan 0.000 0.458 356 Q N 0.225 119.986 119.800 -0.065 0.000 2.050 356 Q HA -0.187 4.150 4.340 -0.004 0.000 0.202 356 Q C 2.271 178.219 176.000 -0.086 0.000 0.980 356 Q CA 1.552 57.314 55.803 -0.070 0.000 0.840 356 Q CB -0.070 28.641 28.738 -0.045 0.000 0.898 356 Q HN 0.362 nan 8.270 nan 0.000 0.424 357 C N 0.226 119.481 119.300 -0.074 0.000 2.413 357 C HA -0.156 4.302 4.460 -0.004 0.000 0.276 357 C C 2.558 177.495 174.990 -0.089 0.000 1.236 357 C CA 0.544 59.520 59.018 -0.070 0.000 1.735 357 C CB -1.053 26.656 27.740 -0.053 0.000 2.031 357 C HN 0.555 nan 8.230 nan 0.000 0.474 358 I N 0.508 121.010 120.570 -0.114 0.000 2.151 358 I HA -0.269 3.899 4.170 -0.004 0.000 0.243 358 I C 2.826 178.748 176.117 -0.324 0.000 1.080 358 I CA 1.639 62.845 61.300 -0.156 0.000 1.339 358 I CB -0.502 37.408 38.000 -0.151 0.000 1.039 358 I HN 0.362 nan 8.210 nan 0.000 0.409 359 R N 0.438 120.679 120.500 -0.432 0.000 2.120 359 R HA -0.167 4.171 4.340 -0.004 0.000 0.234 359 R C 1.895 178.098 176.300 -0.161 0.000 1.123 359 R CA 1.316 57.081 56.100 -0.559 0.000 0.975 359 R CB -0.230 29.900 30.300 -0.284 0.000 0.866 359 R HN 0.500 nan 8.270 nan 0.000 0.446 360 E N -0.157 119.983 120.200 -0.101 0.000 2.442 360 E HA -0.069 4.279 4.350 -0.004 0.000 0.195 360 E C 0.826 177.418 176.600 -0.014 0.000 1.030 360 E CA 0.465 56.844 56.400 -0.034 0.000 0.869 360 E CB 0.479 30.157 29.700 -0.038 0.000 0.857 360 E HN 0.364 nan 8.360 nan 0.000 0.505 361 Q N -0.074 119.716 119.800 -0.018 0.000 2.118 361 Q HA 0.128 4.466 4.340 -0.004 0.000 0.219 361 Q C -0.469 175.539 176.000 0.012 0.000 0.794 361 Q CA -0.192 55.609 55.803 -0.004 0.000 1.035 361 Q CB 1.519 30.253 28.738 -0.007 0.000 1.177 361 Q HN 0.025 nan 8.270 nan 0.000 0.478 362 S N -0.995 114.739 115.700 0.057 0.000 2.579 362 S HA 0.533 5.000 4.470 -0.004 0.000 0.272 362 S C -0.573 174.100 174.600 0.122 0.000 1.141 362 S CA -0.893 57.353 58.200 0.077 0.000 0.843 362 S CB 1.129 64.422 63.200 0.155 0.000 1.122 362 S HN 0.174 nan 8.310 nan 0.000 0.468 363 L N 2.148 123.303 121.223 -0.113 0.000 2.499 363 L HA 0.192 4.530 4.340 -0.004 0.000 0.273 363 L C -1.402 175.298 176.870 -0.283 0.000 1.195 363 L CA -1.440 53.286 54.840 -0.189 0.000 0.882 363 L CB 0.256 42.069 42.059 -0.411 0.000 1.133 363 L HN 0.585 nan 8.230 nan 0.000 0.483 364 P HA -0.253 nan 4.420 nan 0.000 0.217 364 P C 1.699 178.728 177.300 -0.451 0.000 1.158 364 P CA 1.061 63.807 63.100 -0.590 0.000 0.887 364 P CB 0.197 31.791 31.700 -0.175 0.000 0.792 365 V N -1.959 117.863 119.914 -0.152 0.000 2.469 365 V HA -0.262 3.856 4.120 -0.004 0.000 0.251 365 V C 1.920 178.053 176.094 0.066 0.000 1.064 365 V CA 1.856 64.148 62.300 -0.014 0.000 1.066 365 V CB -1.162 30.701 31.823 0.066 0.000 0.667 365 V HN 0.031 nan 8.190 nan 0.000 0.461 366 Y N 0.636 120.834 120.300 -0.171 0.000 2.337 366 Y HA -0.028 4.521 4.550 -0.002 0.000 0.293 366 Y C 2.336 178.219 175.900 -0.028 0.000 1.123 366 Y CA 1.466 59.524 58.100 -0.071 0.000 1.201 366 Y CB -0.316 38.136 38.460 -0.013 0.000 1.011 366 Y HN 0.688 nan 8.280 nan 0.000 0.545 367 H N -2.544 116.622 119.070 0.159 0.000 2.674 367 H HA 0.278 4.831 4.556 -0.005 0.000 0.274 367 H C 1.151 176.506 175.328 0.046 0.000 1.121 367 H CA -0.033 56.065 56.048 0.083 0.000 1.132 367 H CB 0.086 29.889 29.762 0.068 0.000 1.606 367 H HN 0.301 nan 8.280 nan 0.000 0.558 368 Q N 1.629 121.439 119.800 0.017 0.000 1.993 368 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 368 Q C 0.386 176.422 176.000 0.059 0.000 0.984 368 Q CA 2.230 58.057 55.803 0.040 0.000 0.837 368 Q CB 0.141 28.868 28.738 -0.019 0.000 0.902 368 Q HN 0.673 nan 8.270 nan 0.000 0.423 369 D N -0.494 119.926 120.400 0.034 0.000 2.587 369 D HA 0.126 4.763 4.640 -0.004 0.000 0.233 369 D C -0.703 175.611 176.300 0.024 0.000 1.213 369 D CA -0.186 53.828 54.000 0.023 0.000 0.827 369 D CB 0.049 40.852 40.800 0.005 0.000 1.006 369 D HN -0.021 nan 8.370 nan 0.000 0.490 370 L N 0.865 122.116 121.223 0.046 0.000 2.268 370 L HA 0.347 4.684 4.340 -0.004 0.000 0.289 370 L C -0.260 176.618 176.870 0.013 0.000 1.064 370 L CA -0.652 54.210 54.840 0.036 0.000 0.824 370 L CB 0.493 42.598 42.059 0.076 0.000 1.202 370 L HN -0.202 nan 8.230 nan 0.000 0.433 371 K N 3.871 124.268 120.400 -0.005 0.000 2.322 371 K HA 0.371 4.689 4.320 -0.004 0.000 0.283 371 K C -0.854 175.716 176.600 -0.050 0.000 1.042 371 K CA -0.018 56.257 56.287 -0.019 0.000 0.958 371 K CB 0.737 33.226 32.500 -0.019 0.000 0.984 371 K HN 0.485 nan 8.250 nan 0.000 0.473 372 L N 5.625 126.801 121.223 -0.077 0.000 2.277 372 L HA 0.444 4.781 4.340 -0.004 0.000 0.284 372 L C -1.068 175.709 176.870 -0.155 0.000 1.028 372 L CA -0.532 54.196 54.840 -0.188 0.000 0.835 372 L CB 0.941 42.821 42.059 -0.299 0.000 1.215 372 L HN 0.442 nan 8.230 nan 0.000 0.425 373 V N 1.370 121.223 119.914 -0.102 0.000 3.040 373 V HA 0.601 4.719 4.120 -0.004 0.000 0.312 373 V C -0.304 175.870 176.094 0.134 0.000 1.115 373 V CA -0.927 61.409 62.300 0.060 0.000 0.998 373 V CB 1.801 33.640 31.823 0.026 0.000 1.042 373 V HN 0.761 nan 8.190 nan 0.000 0.433 374 E N 2.220 122.584 120.200 0.273 0.000 2.384 374 E HA 0.318 4.666 4.350 -0.004 0.000 0.266 374 E C 0.431 177.191 176.600 0.266 0.000 1.012 374 E CA 0.049 56.612 56.400 0.271 0.000 0.901 374 E CB 0.916 30.753 29.700 0.227 0.000 0.967 374 E HN 1.130 nan 8.360 nan 0.000 0.435 375 S N 3.481 119.302 115.700 0.201 0.000 2.572 375 S HA 0.025 4.493 4.470 -0.004 0.000 0.279 375 S C 0.906 175.537 174.600 0.051 0.000 1.341 375 S CA -0.527 57.775 58.200 0.170 0.000 1.043 375 S CB 1.602 64.957 63.200 0.259 0.000 0.887 375 S HN 0.716 nan 8.310 nan 0.000 0.516 376 R N 1.457 121.734 120.500 -0.372 0.000 2.075 376 R HA 0.143 4.480 4.340 -0.004 0.000 0.232 376 R C -0.457 175.548 176.300 -0.493 0.000 1.126 376 R CA 1.113 56.709 56.100 -0.839 0.000 0.963 376 R CB -0.570 28.862 30.300 -1.446 0.000 0.858 376 R HN 0.655 nan 8.270 nan 0.000 0.435 377 F N -1.383 118.688 119.950 0.202 0.000 2.458 377 F HA 0.338 4.863 4.527 -0.003 0.000 0.330 377 F C 0.526 176.464 175.800 0.230 0.000 1.082 377 F CA -0.743 57.355 58.000 0.162 0.000 0.995 377 F CB 1.391 40.439 39.000 0.080 0.000 1.170 377 F HN -0.062 nan 8.300 nan 0.000 0.478 378 Y N 0.436 120.768 120.300 0.053 0.000 3.032 378 Y HA 0.203 4.750 4.550 -0.005 0.000 0.232 378 Y C 1.266 177.021 175.900 -0.241 0.000 1.107 378 Y CA 0.095 58.078 58.100 -0.196 0.000 1.355 378 Y CB 0.137 38.590 38.460 -0.013 0.000 1.413 378 Y HN 0.448 nan 8.280 nan 0.000 0.447 379 K N 0.707 121.004 120.400 -0.171 0.000 2.444 379 K HA 0.085 4.403 4.320 -0.004 0.000 0.193 379 K C -0.294 176.191 176.600 -0.191 0.000 1.024 379 K CA 0.203 56.346 56.287 -0.239 0.000 1.077 379 K CB 0.205 32.665 32.500 -0.067 0.000 0.833 379 K HN 0.211 nan 8.250 nan 0.000 0.517 380 Q N 0.330 120.045 119.800 -0.141 0.000 2.678 380 Q HA 0.174 4.511 4.340 -0.004 0.000 0.222 380 Q C 0.587 176.433 176.000 -0.255 0.000 1.281 380 Q CA -0.198 55.517 55.803 -0.145 0.000 0.994 380 Q CB 1.036 29.738 28.738 -0.060 0.000 1.452 380 Q HN 0.171 nan 8.270 nan 0.000 0.570 381 A N 1.460 124.147 122.820 -0.222 0.000 2.067 381 A HA -0.119 4.198 4.320 -0.004 0.000 0.219 381 A C 1.799 179.288 177.584 -0.158 0.000 1.158 381 A CA 1.600 53.508 52.037 -0.214 0.000 0.661 381 A CB -0.093 18.837 19.000 -0.116 0.000 0.801 381 A HN 0.629 nan 8.150 nan 0.000 0.452 382 T N -4.684 109.800 114.554 -0.117 0.000 3.069 382 T HA 0.171 4.519 4.350 -0.004 0.000 0.252 382 T C 1.557 176.187 174.700 -0.117 0.000 1.053 382 T CA 0.252 62.318 62.100 -0.056 0.000 0.964 382 T CB -0.116 68.802 68.868 0.083 0.000 1.005 382 T HN 0.089 nan 8.240 nan 0.000 0.532 383 M N 1.809 121.264 119.600 -0.242 0.000 2.159 383 M HA 0.110 4.588 4.480 -0.004 0.000 0.263 383 M C -0.935 175.192 176.300 -0.289 0.000 1.063 383 M CA 0.413 55.457 55.300 -0.427 0.000 1.110 383 M CB -2.093 29.902 32.600 -1.009 0.000 1.374 383 M HN 0.211 nan 8.290 nan 0.000 0.411 384 P HA -0.104 nan 4.420 nan 0.000 0.216 384 P C 1.538 178.806 177.300 -0.053 0.000 1.153 384 P CA 1.852 64.928 63.100 -0.040 0.000 0.858 384 P CB -0.398 31.299 31.700 -0.004 0.000 0.789 385 G N -0.147 108.597 108.800 -0.092 0.000 2.408 385 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.217 385 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.217 385 G C 1.656 176.433 174.900 -0.204 0.000 1.150 385 G CA 0.837 45.874 45.100 -0.105 0.000 0.776 385 G HN 0.316 nan 8.290 nan 0.000 0.542 386 A N 1.291 123.982 122.820 -0.215 0.000 1.908 386 A HA 0.195 4.512 4.320 -0.004 0.000 0.218 386 A C 2.810 180.331 177.584 -0.106 0.000 1.181 386 A CA 2.307 54.202 52.037 -0.236 0.000 0.627 386 A CB -0.777 18.094 19.000 -0.215 0.000 0.818 386 A HN 0.778 nan 8.150 nan 0.000 0.445 387 A N -0.233 122.635 122.820 0.081 0.000 1.902 387 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 387 A C 2.156 179.659 177.584 -0.135 0.000 1.181 387 A CA 1.474 53.583 52.037 0.120 0.000 0.623 387 A CB -0.598 18.488 19.000 0.143 0.000 0.818 387 A HN 0.489 nan 8.150 nan 0.000 0.443 388 L N -0.433 120.675 121.223 -0.191 0.000 2.042 388 L HA -0.196 4.141 4.340 -0.004 0.000 0.210 388 L C 2.400 178.928 176.870 -0.570 0.000 1.076 388 L CA 0.865 55.532 54.840 -0.289 0.000 0.749 388 L CB -0.575 41.365 42.059 -0.199 0.000 0.893 388 L HN 0.312 nan 8.230 nan 0.000 0.432 389 I N 0.267 120.431 120.570 -0.676 0.000 2.202 389 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 389 I C 2.566 178.291 176.117 -0.654 0.000 1.091 389 I CA 1.421 62.196 61.300 -0.875 0.000 1.368 389 I CB -1.040 36.195 38.000 -1.276 0.000 1.058 389 I HN 0.260 nan 8.210 nan 0.000 0.410 390 K N 1.122 121.222 120.400 -0.500 0.000 2.032 390 K HA -0.266 4.051 4.320 -0.004 0.000 0.209 390 K C 2.243 178.460 176.600 -0.638 0.000 1.048 390 K CA 1.889 57.874 56.287 -0.503 0.000 0.927 390 K CB -0.270 32.003 32.500 -0.378 0.000 0.712 390 K HN 0.312 nan 8.250 nan 0.000 0.441 391 Q N -0.214 119.314 119.800 -0.452 0.000 2.061 391 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 391 Q C 1.886 177.742 176.000 -0.241 0.000 0.984 391 Q CA 1.883 57.515 55.803 -0.285 0.000 0.846 391 Q CB -0.310 28.317 28.738 -0.185 0.000 0.902 391 Q HN 0.465 nan 8.270 nan 0.000 0.421 392 A N 0.454 123.047 122.820 -0.379 0.000 2.015 392 A HA -0.101 4.217 4.320 -0.004 0.000 0.219 392 A C 2.010 179.446 177.584 -0.247 0.000 1.163 392 A CA 0.961 52.795 52.037 -0.338 0.000 0.646 392 A CB -0.492 18.074 19.000 -0.724 0.000 0.806 392 A HN 0.453 nan 8.150 nan 0.000 0.448 393 L N -1.799 119.235 121.223 -0.314 0.000 2.027 393 L HA -0.169 4.169 4.340 -0.004 0.000 0.206 393 L C 2.502 179.365 176.870 -0.012 0.000 1.074 393 L CA 1.167 55.839 54.840 -0.281 0.000 0.745 393 L CB -0.674 41.181 42.059 -0.341 0.000 0.898 393 L HN 0.391 nan 8.230 nan 0.000 0.433 394 Y N 0.149 120.412 120.300 -0.063 0.000 2.274 394 Y HA -0.208 4.340 4.550 -0.004 0.000 0.290 394 Y C 2.326 178.208 175.900 -0.030 0.000 1.145 394 Y CA 0.556 58.657 58.100 0.002 0.000 1.203 394 Y CB -0.850 37.605 38.460 -0.008 0.000 0.984 394 Y HN 0.272 nan 8.280 nan 0.000 0.533 395 D N -1.378 119.083 120.400 0.102 0.000 2.347 395 D HA 0.071 4.709 4.640 -0.004 0.000 0.215 395 D C 2.156 178.465 176.300 0.016 0.000 0.976 395 D CA 1.205 55.234 54.000 0.049 0.000 0.884 395 D CB -0.142 40.682 40.800 0.040 0.000 0.915 395 D HN 0.429 nan 8.370 nan 0.000 0.526 396 G N 0.753 109.546 108.800 -0.010 0.000 2.225 396 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.254 396 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.254 396 G C 1.053 175.925 174.900 -0.047 0.000 0.988 396 G CA 0.534 45.605 45.100 -0.048 0.000 0.625 396 G HN 0.418 nan 8.290 nan 0.000 0.527 397 L N -0.277 120.942 121.223 -0.007 0.000 1.990 397 L HA 0.028 4.366 4.340 -0.004 0.000 0.213 397 L C 2.659 179.541 176.870 0.020 0.000 1.072 397 L CA 2.616 57.477 54.840 0.035 0.000 0.755 397 L CB -0.212 41.911 42.059 0.107 0.000 0.889 397 L HN 0.388 nan 8.230 nan 0.000 0.432 398 L N -0.632 120.581 121.223 -0.017 0.000 2.109 398 L HA -0.139 4.198 4.340 -0.004 0.000 0.207 398 L C 2.224 179.015 176.870 -0.132 0.000 1.086 398 L CA 1.520 56.338 54.840 -0.036 0.000 0.760 398 L CB -0.492 41.491 42.059 -0.126 0.000 0.910 398 L HN 0.222 nan 8.230 nan 0.000 0.437 399 L N -1.451 119.645 121.223 -0.211 0.000 2.013 399 L HA -0.284 4.053 4.340 -0.004 0.000 0.212 399 L C 2.523 179.310 176.870 -0.140 0.000 1.073 399 L CA 1.357 56.047 54.840 -0.250 0.000 0.753 399 L CB -0.684 41.209 42.059 -0.277 0.000 0.890 399 L HN 0.308 nan 8.230 nan 0.000 0.432 400 M N -0.640 118.910 119.600 -0.084 0.000 2.175 400 M HA -0.129 4.349 4.480 -0.004 0.000 0.264 400 M C 2.240 178.525 176.300 -0.026 0.000 1.063 400 M CA 1.475 56.749 55.300 -0.044 0.000 1.119 400 M CB -0.881 31.705 32.600 -0.024 0.000 1.377 400 M HN 0.155 nan 8.290 nan 0.000 0.415 401 K N 0.107 120.496 120.400 -0.019 0.000 2.057 401 K HA -0.062 4.256 4.320 -0.004 0.000 0.207 401 K C 2.126 178.732 176.600 0.010 0.000 1.049 401 K CA 1.119 57.410 56.287 0.006 0.000 0.931 401 K CB -0.722 31.794 32.500 0.027 0.000 0.714 401 K HN 0.243 nan 8.250 nan 0.000 0.440 402 V N 1.099 120.991 119.914 -0.036 0.000 2.358 402 V HA -0.169 3.949 4.120 -0.004 0.000 0.246 402 V C 2.516 178.608 176.094 -0.002 0.000 1.047 402 V CA 1.159 63.433 62.300 -0.043 0.000 1.035 402 V CB -0.355 31.331 31.823 -0.229 0.000 0.658 402 V HN -0.034 nan 8.190 nan 0.000 0.452 403 V N -0.076 119.820 119.914 -0.030 0.000 2.295 403 V HA -0.296 3.821 4.120 -0.004 0.000 0.246 403 V C 2.454 178.562 176.094 0.023 0.000 1.049 403 V CA 2.319 64.617 62.300 -0.003 0.000 1.024 403 V CB -0.559 31.251 31.823 -0.022 0.000 0.648 403 V HN 0.620 nan 8.190 nan 0.000 0.447 404 E N -0.429 119.783 120.200 0.020 0.000 2.267 404 E HA 0.046 4.393 4.350 -0.004 0.000 0.197 404 E C 1.045 177.674 176.600 0.048 0.000 0.998 404 E CA 0.731 57.148 56.400 0.030 0.000 0.830 404 E CB -0.031 29.684 29.700 0.025 0.000 0.751 404 E HN 0.662 nan 8.360 nan 0.000 0.491 405 G N 0.000 108.839 108.800 0.066 0.000 5.446 405 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 405 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 405 G CA 0.000 45.153 45.100 0.088 0.000 0.502 405 G HN 0.000 nan 8.290 nan 0.000 0.925