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 3lp1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPISPIETVP VKLKPGMDGP KVKQWPLTEE KIKALVEICT EMEKEGKISK DATA SEQUENCE IGPENPYNTP VFAIKXXXXT KWRKLVDFRE LNKRTQDFWE VQLGIPHPAG DATA SEQUENCE LKKNKSVTVL DVGDAYFSVP LDEDFRKYTA FTIPSINNET PGIRYQYNVL DATA SEQUENCE PQGWKGSPAI FQSSMTKILE PFRKQNPDIV IYQYMDDLYV GSDLEIGQHR DATA SEQUENCE TKIEELRQHL LRWGLTTPDK KHQKEPPFLW MGYELHPDKW TVQPIVLPEK DATA SEQUENCE DSWTVNDIQK LVGKLNWASQ IYPGIKVRQL CKLLRGTKAL TEVIPLTEEA DATA SEQUENCE ELELAENREI LKEPVHGVYY DPSKDLIAEI QKQGQGQWTY QIYQEPFKNL DATA SEQUENCE KTGKYARMRG AHTNDVKQLT EAVQKITTES IVIWGKTPKF KLPIQKETWE DATA SEQUENCE TWWTEYWQAT WIPEWEFVNT PPLVKLWYQL EKEPIVGAET FYVDGAANRE DATA SEQUENCE TKLGKAGYVT NRGRQKVVTL TDTTNQKTEL QAIYLALQDS GLEVNIVTDS DATA SEQUENCE QYALGIIQAQ PDQSESELVN QIIEQLIKKE KVYLAWVPAH KGIGGNEQVD DATA SEQUENCE KLVSAGIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.630 174.600 0.049 0.000 1.055 0 S CA 0.000 58.226 58.200 0.043 0.000 1.107 0 S CB 0.000 63.240 63.200 0.067 0.000 0.593 1 P HA 0.711 nan 4.420 nan 0.000 0.276 1 P C -0.785 176.568 177.300 0.088 0.000 1.244 1 P CA -0.656 62.478 63.100 0.057 0.000 0.801 1 P CB 0.435 32.163 31.700 0.046 0.000 1.006 2 I N 0.318 120.939 120.570 0.085 0.000 2.321 2 I HA 0.172 4.341 4.170 -0.002 0.000 0.291 2 I C 0.768 176.956 176.117 0.118 0.000 0.998 2 I CA -0.684 60.684 61.300 0.114 0.000 1.227 2 I CB 0.766 38.826 38.000 0.100 0.000 1.368 2 I HN 0.316 nan 8.210 nan 0.000 0.466 3 S N 8.208 124.000 115.700 0.153 0.000 2.546 3 S HA 0.151 4.620 4.470 -0.002 0.000 0.290 3 S C -1.312 173.400 174.600 0.187 0.000 1.290 3 S CA -0.667 57.644 58.200 0.184 0.000 1.069 3 S CB 0.441 63.762 63.200 0.203 0.000 0.846 3 S HN 0.483 nan 8.310 nan 0.000 0.495 4 P HA 0.094 nan 4.420 nan 0.000 0.253 4 P C 0.601 178.086 177.300 0.309 0.000 1.281 4 P CA -0.163 63.050 63.100 0.188 0.000 0.792 4 P CB -0.458 31.277 31.700 0.060 0.000 1.193 5 I N -2.276 118.500 120.570 0.343 0.000 3.060 5 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 5 I C 0.308 176.508 176.117 0.138 0.000 1.190 5 I CA -0.203 61.236 61.300 0.231 0.000 1.363 5 I CB 0.057 38.066 38.000 0.015 0.000 1.396 5 I HN -0.168 nan 8.210 nan 0.000 0.607 6 E N 2.423 122.677 120.200 0.091 0.000 2.415 6 E HA 0.037 4.386 4.350 -0.002 0.000 0.262 6 E C -0.527 176.109 176.600 0.060 0.000 1.038 6 E CA 0.124 56.567 56.400 0.072 0.000 0.921 6 E CB 0.708 30.439 29.700 0.051 0.000 0.950 6 E HN 0.728 nan 8.360 nan 0.000 0.438 7 T N 1.702 116.298 114.554 0.069 0.000 2.913 7 T HA 0.252 4.601 4.350 -0.002 0.000 0.287 7 T C -0.498 174.243 174.700 0.068 0.000 1.008 7 T CA -0.646 61.498 62.100 0.074 0.000 1.067 7 T CB 0.712 69.631 68.868 0.085 0.000 0.996 7 T HN 0.131 nan 8.240 nan 0.000 0.513 8 V N 7.917 127.878 119.914 0.078 0.000 2.406 8 V HA 0.332 4.451 4.120 -0.002 0.000 0.272 8 V C -1.826 174.327 176.094 0.099 0.000 1.043 8 V CA -1.745 60.606 62.300 0.084 0.000 0.915 8 V CB 1.067 32.948 31.823 0.097 0.000 0.988 8 V HN 0.782 nan 8.190 nan 0.000 0.466 9 P HA 0.175 nan 4.420 nan 0.000 0.267 9 P C -0.766 176.575 177.300 0.067 0.000 1.209 9 P CA 0.177 63.325 63.100 0.080 0.000 0.763 9 P CB 1.015 32.751 31.700 0.060 0.000 0.816 10 V N 4.466 124.414 119.914 0.057 0.000 2.628 10 V HA 0.477 4.596 4.120 -0.002 0.000 0.306 10 V C 0.382 176.485 176.094 0.015 0.000 1.045 10 V CA -0.599 61.664 62.300 -0.063 0.000 0.905 10 V CB 2.114 33.727 31.823 -0.350 0.000 0.997 10 V HN 0.459 nan 8.190 nan 0.000 0.436 11 K N 2.552 122.931 120.400 -0.035 0.000 2.395 11 K HA 0.718 5.037 4.320 -0.002 0.000 0.247 11 K C -1.240 175.432 176.600 0.121 0.000 0.973 11 K CA -0.849 55.492 56.287 0.092 0.000 0.828 11 K CB 2.482 34.989 32.500 0.011 0.000 1.272 11 K HN 0.431 nan 8.250 nan 0.000 0.439 12 L N 1.630 122.921 121.223 0.115 0.000 2.456 12 L HA 0.292 4.631 4.340 -0.002 0.000 0.257 12 L C 0.300 177.167 176.870 -0.005 0.000 1.162 12 L CA -0.494 54.368 54.840 0.037 0.000 0.808 12 L CB 0.453 42.435 42.059 -0.128 0.000 1.136 12 L HN 0.378 nan 8.230 nan 0.000 0.466 13 K N 1.609 122.003 120.400 -0.009 0.000 2.436 13 K HA 0.107 4.426 4.320 -0.002 0.000 0.275 13 K C -2.245 174.348 176.600 -0.012 0.000 0.999 13 K CA -1.391 54.886 56.287 -0.018 0.000 0.980 13 K CB 0.009 32.504 32.500 -0.008 0.000 0.919 13 K HN 0.241 nan 8.250 nan 0.000 0.484 14 P HA -0.090 nan 4.420 nan 0.000 0.262 14 P C 0.448 177.751 177.300 0.005 0.000 1.182 14 P CA 0.871 63.970 63.100 -0.002 0.000 0.761 14 P CB 0.458 32.155 31.700 -0.005 0.000 0.795 15 G N 1.839 110.646 108.800 0.012 0.000 2.148 15 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.254 15 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.254 15 G C -0.004 174.909 174.900 0.021 0.000 0.981 15 G CA -0.107 45.004 45.100 0.018 0.000 0.670 15 G HN 0.467 nan 8.290 nan 0.000 0.528 16 M N -0.009 119.599 119.600 0.014 0.000 2.528 16 M HA 0.541 5.020 4.480 -0.002 0.000 0.321 16 M C -0.587 175.715 176.300 0.003 0.000 1.153 16 M CA -0.855 54.453 55.300 0.013 0.000 0.951 16 M CB 1.906 34.508 32.600 0.004 0.000 1.705 16 M HN 0.098 nan 8.290 nan 0.000 0.451 17 D N 0.679 121.097 120.400 0.030 0.000 2.384 17 D HA 0.577 5.217 4.640 -0.002 0.000 0.250 17 D C -0.040 176.258 176.300 -0.002 0.000 1.029 17 D CA -0.016 54.019 54.000 0.058 0.000 0.990 17 D CB 1.623 42.525 40.800 0.169 0.000 1.175 17 D HN 0.695 nan 8.370 nan 0.000 0.532 18 G N 0.407 109.178 108.800 -0.048 0.000 2.664 18 G HA2 0.301 4.260 3.960 -0.002 0.000 0.242 18 G HA3 0.301 4.260 3.960 -0.002 0.000 0.242 18 G C -2.200 172.786 174.900 0.142 0.000 1.225 18 G CA -0.758 44.218 45.100 -0.207 0.000 0.849 18 G HN 0.428 nan 8.290 nan 0.000 0.581 19 P HA 0.247 nan 4.420 nan 0.000 0.275 19 P C -0.699 176.766 177.300 0.275 0.000 1.227 19 P CA -0.111 63.106 63.100 0.196 0.000 0.781 19 P CB 1.166 32.978 31.700 0.186 0.000 0.906 20 K N 1.238 121.760 120.400 0.204 0.000 3.278 20 K HA 0.234 4.553 4.320 -0.002 0.000 0.200 20 K C -0.375 176.300 176.600 0.125 0.000 1.107 20 K CA -0.451 55.938 56.287 0.170 0.000 0.923 20 K CB 1.132 33.715 32.500 0.139 0.000 0.787 20 K HN 0.213 nan 8.250 nan 0.000 0.481 21 V N 2.109 122.100 119.914 0.129 0.000 2.461 21 V HA 0.204 4.323 4.120 -0.002 0.000 0.275 21 V C -0.142 176.020 176.094 0.114 0.000 1.047 21 V CA -0.423 61.943 62.300 0.110 0.000 0.955 21 V CB 0.404 32.286 31.823 0.100 0.000 0.988 21 V HN 0.414 nan 8.190 nan 0.000 0.471 22 K N 4.763 125.229 120.400 0.111 0.000 2.202 22 K HA 0.382 4.701 4.320 -0.002 0.000 0.264 22 K C -0.176 176.513 176.600 0.148 0.000 1.010 22 K CA -0.402 55.954 56.287 0.115 0.000 0.940 22 K CB 0.743 33.305 32.500 0.103 0.000 0.983 22 K HN 0.674 nan 8.250 nan 0.000 0.475 23 Q N 2.880 122.763 119.800 0.138 0.000 2.296 23 Q HA 0.053 4.392 4.340 -0.002 0.000 0.262 23 Q C -1.435 174.686 176.000 0.202 0.000 0.981 23 Q CA -0.323 55.581 55.803 0.169 0.000 0.905 23 Q CB 0.616 29.435 28.738 0.134 0.000 1.186 23 Q HN 0.728 nan 8.270 nan 0.000 0.399 24 W N 6.837 128.170 121.300 0.055 0.000 2.238 24 W HA 0.296 4.955 4.660 -0.002 0.000 0.321 24 W C -2.283 174.276 176.519 0.066 0.000 1.293 24 W CA -2.104 55.272 57.345 0.051 0.000 1.204 24 W CB 0.819 30.304 29.460 0.042 0.000 1.167 24 W HN 0.575 nan 8.180 nan 0.000 0.553 25 P HA -0.047 nan 4.420 nan 0.000 0.264 25 P C -0.653 176.584 177.300 -0.104 0.000 1.183 25 P CA 0.275 63.166 63.100 -0.347 0.000 0.763 25 P CB 0.448 31.828 31.700 -0.532 0.000 0.807 26 L N 2.526 123.754 121.223 0.008 0.000 2.322 26 L HA 0.474 4.813 4.340 -0.002 0.000 0.269 26 L C 0.843 177.729 176.870 0.027 0.000 1.012 26 L CA -0.415 54.479 54.840 0.089 0.000 0.815 26 L CB 1.092 43.199 42.059 0.080 0.000 1.295 26 L HN 0.363 nan 8.230 nan 0.000 0.438 27 T N -2.552 112.026 114.554 0.040 0.000 2.856 27 T HA 0.135 4.484 4.350 -0.002 0.000 0.306 27 T C 0.987 175.658 174.700 -0.048 0.000 1.062 27 T CA -0.387 61.718 62.100 0.008 0.000 1.083 27 T CB 0.548 69.438 68.868 0.036 0.000 0.984 27 T HN 0.602 nan 8.240 nan 0.000 0.542 28 E N 0.874 121.047 120.200 -0.044 0.000 2.085 28 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 28 E C 2.199 178.727 176.600 -0.121 0.000 0.994 28 E CA 1.827 58.186 56.400 -0.067 0.000 0.801 28 E CB -0.054 29.620 29.700 -0.043 0.000 0.743 28 E HN 0.972 nan 8.360 nan 0.000 0.453 29 E N 1.150 121.277 120.200 -0.122 0.000 2.150 29 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 29 E C 1.819 178.095 176.600 -0.539 0.000 0.985 29 E CA 1.008 57.283 56.400 -0.208 0.000 0.814 29 E CB -0.097 29.583 29.700 -0.033 0.000 0.752 29 E HN 0.072 nan 8.360 nan 0.000 0.466 30 K N 0.511 120.617 120.400 -0.490 0.000 2.062 30 K HA 0.005 4.324 4.320 -0.002 0.000 0.205 30 K C 2.173 178.511 176.600 -0.438 0.000 1.051 30 K CA 1.211 57.109 56.287 -0.648 0.000 0.941 30 K CB -0.075 32.205 32.500 -0.366 0.000 0.719 30 K HN 0.161 nan 8.250 nan 0.000 0.440 31 I N 1.337 121.754 120.570 -0.255 0.000 2.179 31 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 31 I C 2.533 178.544 176.117 -0.176 0.000 1.088 31 I CA 1.251 62.457 61.300 -0.157 0.000 1.357 31 I CB -0.180 37.765 38.000 -0.091 0.000 1.051 31 I HN 0.133 nan 8.210 nan 0.000 0.409 32 K N 1.277 121.551 120.400 -0.210 0.000 2.032 32 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 32 K C 2.214 178.668 176.600 -0.243 0.000 1.048 32 K CA 1.646 57.821 56.287 -0.187 0.000 0.927 32 K CB -0.156 32.243 32.500 -0.168 0.000 0.712 32 K HN 0.301 nan 8.250 nan 0.000 0.441 33 A N 1.287 123.839 122.820 -0.446 0.000 1.902 33 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 33 A C 2.133 179.553 177.584 -0.273 0.000 1.181 33 A CA 1.350 53.078 52.037 -0.514 0.000 0.623 33 A CB -0.592 17.662 19.000 -1.244 0.000 0.818 33 A HN 0.334 nan 8.150 nan 0.000 0.443 34 L N -0.726 120.352 121.223 -0.243 0.000 2.056 34 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 34 L C 2.560 179.396 176.870 -0.058 0.000 1.078 34 L CA 1.009 55.782 54.840 -0.112 0.000 0.749 34 L CB -0.568 41.452 42.059 -0.065 0.000 0.901 34 L HN 0.250 nan 8.230 nan 0.000 0.433 35 V N 0.122 120.004 119.914 -0.054 0.000 2.287 35 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 35 V C 2.388 178.464 176.094 -0.030 0.000 1.053 35 V CA 1.959 64.253 62.300 -0.011 0.000 1.027 35 V CB -0.488 31.326 31.823 -0.014 0.000 0.646 35 V HN 0.479 nan 8.190 nan 0.000 0.447 36 E N -0.172 119.996 120.200 -0.054 0.000 2.058 36 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 36 E C 2.167 178.740 176.600 -0.045 0.000 0.997 36 E CA 1.691 58.065 56.400 -0.043 0.000 0.801 36 E CB -0.259 29.416 29.700 -0.042 0.000 0.746 36 E HN 0.557 nan 8.360 nan 0.000 0.450 37 I N 0.720 121.259 120.570 -0.052 0.000 2.163 37 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 37 I C 2.444 178.494 176.117 -0.111 0.000 1.085 37 I CA 0.842 62.110 61.300 -0.054 0.000 1.347 37 I CB -0.244 37.737 38.000 -0.033 0.000 1.044 37 I HN 0.247 nan 8.210 nan 0.000 0.408 38 C N 0.381 119.593 119.300 -0.147 0.000 2.435 38 C HA -0.116 4.343 4.460 -0.002 0.000 0.279 38 C C 3.107 177.908 174.990 -0.314 0.000 1.321 38 C CA 1.546 60.370 59.018 -0.324 0.000 1.752 38 C CB -1.288 26.197 27.740 -0.425 0.000 1.959 38 C HN 0.630 nan 8.230 nan 0.000 0.500 39 T N -0.841 113.638 114.554 -0.125 0.000 2.904 39 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 39 T C 1.528 176.189 174.700 -0.064 0.000 1.059 39 T CA 1.730 63.802 62.100 -0.046 0.000 1.137 39 T CB -0.242 68.626 68.868 0.001 0.000 0.879 39 T HN 0.485 nan 8.240 nan 0.000 0.467 40 E N 1.091 121.245 120.200 -0.076 0.000 2.072 40 E HA 0.093 4.442 4.350 -0.002 0.000 0.190 40 E C 2.192 178.732 176.600 -0.100 0.000 0.982 40 E CA 0.939 57.299 56.400 -0.067 0.000 0.803 40 E CB -0.467 29.204 29.700 -0.049 0.000 0.755 40 E HN 0.531 nan 8.360 nan 0.000 0.453 41 M N 0.069 119.575 119.600 -0.157 0.000 2.159 41 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 41 M C 2.280 178.461 176.300 -0.198 0.000 1.063 41 M CA 1.448 56.615 55.300 -0.222 0.000 1.110 41 M CB -0.167 32.248 32.600 -0.309 0.000 1.374 41 M HN 0.164 nan 8.290 nan 0.000 0.411 42 E N 0.660 120.755 120.200 -0.176 0.000 2.106 42 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 42 E C 1.750 178.324 176.600 -0.044 0.000 0.984 42 E CA 0.976 57.324 56.400 -0.087 0.000 0.806 42 E CB 0.200 29.906 29.700 0.010 0.000 0.750 42 E HN 0.428 nan 8.360 nan 0.000 0.458 43 K N 0.237 120.609 120.400 -0.045 0.000 2.217 43 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 43 K C 1.787 178.368 176.600 -0.033 0.000 1.051 43 K CA 0.869 57.139 56.287 -0.029 0.000 0.952 43 K CB 0.057 32.542 32.500 -0.024 0.000 0.736 43 K HN 0.177 nan 8.250 nan 0.000 0.453 44 E N -0.455 119.713 120.200 -0.052 0.000 2.427 44 E HA -0.036 4.313 4.350 -0.002 0.000 0.196 44 E C 0.906 177.482 176.600 -0.040 0.000 1.028 44 E CA 0.413 56.785 56.400 -0.047 0.000 0.864 44 E CB 0.243 29.902 29.700 -0.068 0.000 0.813 44 E HN 0.486 nan 8.360 nan 0.000 0.514 45 G N 1.343 110.116 108.800 -0.045 0.000 2.176 45 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.253 45 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.253 45 G C 0.914 175.792 174.900 -0.036 0.000 0.979 45 G CA 0.618 45.703 45.100 -0.025 0.000 0.641 45 G HN 0.231 nan 8.290 nan 0.000 0.530 46 K N -0.134 120.206 120.400 -0.100 0.000 2.097 46 K HA 0.211 4.530 4.320 -0.002 0.000 0.205 46 K C 1.503 178.016 176.600 -0.146 0.000 1.050 46 K CA 1.526 57.725 56.287 -0.146 0.000 0.938 46 K CB -0.025 32.246 32.500 -0.382 0.000 0.718 46 K HN 0.815 nan 8.250 nan 0.000 0.442 47 I N -3.682 116.773 120.570 -0.193 0.000 3.042 47 I HA 0.438 4.607 4.170 -0.002 0.000 0.310 47 I C -0.957 175.147 176.117 -0.021 0.000 1.117 47 I CA -1.004 60.189 61.300 -0.179 0.000 1.003 47 I CB 2.578 40.364 38.000 -0.357 0.000 1.228 47 I HN -0.324 nan 8.210 nan 0.000 0.443 48 S N 1.309 117.053 115.700 0.074 0.000 2.540 48 S HA 0.431 4.900 4.470 -0.002 0.000 0.275 48 S C -0.886 173.756 174.600 0.070 0.000 1.123 48 S CA -0.928 57.331 58.200 0.098 0.000 0.907 48 S CB 1.940 65.153 63.200 0.022 0.000 1.081 48 S HN 0.516 nan 8.310 nan 0.000 0.476 49 K N 2.027 122.387 120.400 -0.067 0.000 2.448 49 K HA 0.359 4.678 4.320 -0.002 0.000 0.278 49 K C -0.143 176.314 176.600 -0.239 0.000 1.009 49 K CA 0.248 56.320 56.287 -0.359 0.000 0.995 49 K CB 0.067 32.373 32.500 -0.324 0.000 0.917 49 K HN 0.580 nan 8.250 nan 0.000 0.481 50 I N -1.755 118.643 120.570 -0.287 0.000 2.934 50 I HA 0.559 4.728 4.170 -0.002 0.000 0.306 50 I C 0.289 176.294 176.117 -0.187 0.000 1.110 50 I CA -1.235 59.952 61.300 -0.189 0.000 1.019 50 I CB 1.951 39.861 38.000 -0.150 0.000 1.227 50 I HN 0.524 nan 8.210 nan 0.000 0.434 51 G N 1.481 110.199 108.800 -0.137 0.000 2.563 51 G HA2 0.520 4.479 3.960 -0.002 0.000 0.283 51 G HA3 0.520 4.479 3.960 -0.002 0.000 0.283 51 G C -1.976 172.856 174.900 -0.114 0.000 1.309 51 G CA -1.179 43.848 45.100 -0.121 0.000 1.022 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 P HA 0.065 nan 4.420 nan 0.000 0.257 52 P C 1.072 178.317 177.300 -0.091 0.000 1.281 52 P CA 0.316 63.362 63.100 -0.091 0.000 0.826 52 P CB 0.479 32.133 31.700 -0.078 0.000 1.237 53 E N -0.482 119.662 120.200 -0.092 0.000 2.274 53 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 53 E C 0.527 177.050 176.600 -0.127 0.000 0.996 53 E CA 0.397 56.739 56.400 -0.096 0.000 0.840 53 E CB -1.007 28.645 29.700 -0.080 0.000 0.772 53 E HN 0.123 nan 8.360 nan 0.000 0.491 54 N N 2.834 121.456 118.700 -0.129 0.000 2.431 54 N HA 0.024 4.763 4.740 -0.002 0.000 0.265 54 N C -1.651 173.725 175.510 -0.223 0.000 1.184 54 N CA -1.206 51.746 53.050 -0.164 0.000 0.943 54 N CB 1.355 39.787 38.487 -0.091 0.000 1.080 54 N HN -0.034 nan 8.380 nan 0.000 0.477 55 P HA 0.048 nan 4.420 nan 0.000 0.240 55 P C -0.557 176.548 177.300 -0.326 0.000 1.190 55 P CA 0.473 63.329 63.100 -0.406 0.000 0.781 55 P CB 0.104 31.494 31.700 -0.517 0.000 0.931 56 Y N 0.652 120.961 120.300 0.016 0.000 2.299 56 Y HA 0.453 5.002 4.550 -0.001 0.000 0.326 56 Y C 1.043 176.983 175.900 0.067 0.000 1.164 56 Y CA -0.694 57.441 58.100 0.058 0.000 1.234 56 Y CB 0.519 39.026 38.460 0.077 0.000 1.219 56 Y HN -0.116 nan 8.280 nan 0.000 0.497 57 N N 0.226 119.081 118.700 0.259 0.000 2.308 57 N HA 0.390 5.129 4.740 -0.002 0.000 0.283 57 N C -1.847 173.787 175.510 0.206 0.000 1.105 57 N CA -0.368 52.803 53.050 0.203 0.000 0.840 57 N CB 1.875 40.447 38.487 0.141 0.000 1.633 57 N HN 0.631 nan 8.380 nan 0.000 0.476 58 T N 3.144 117.824 114.554 0.209 0.000 2.848 58 T HA 0.467 4.816 4.350 -0.002 0.000 0.285 58 T C -2.692 172.070 174.700 0.104 0.000 0.995 58 T CA -1.005 61.174 62.100 0.132 0.000 0.970 58 T CB 2.072 70.981 68.868 0.068 0.000 0.976 58 T HN 0.381 nan 8.240 nan 0.000 0.441 59 P HA 0.244 nan 4.420 nan 0.000 0.271 59 P C -0.517 176.809 177.300 0.042 0.000 1.216 59 P CA -0.327 62.826 63.100 0.088 0.000 0.776 59 P CB 0.600 32.346 31.700 0.076 0.000 0.881 60 V N 0.847 120.825 119.914 0.107 0.000 2.769 60 V HA 0.726 4.845 4.120 -0.002 0.000 0.312 60 V C -0.603 175.631 176.094 0.233 0.000 1.058 60 V CA -0.826 61.519 62.300 0.076 0.000 0.952 60 V CB 1.672 33.502 31.823 0.011 0.000 1.019 60 V HN 0.407 nan 8.190 nan 0.000 0.445 61 F N 1.271 121.223 119.950 0.003 0.000 2.613 61 F HA 0.885 5.411 4.527 -0.002 0.000 0.314 61 F C -0.176 175.664 175.800 0.067 0.000 1.075 61 F CA -0.668 57.361 58.000 0.049 0.000 0.945 61 F CB 2.079 41.109 39.000 0.050 0.000 1.310 61 F HN 0.939 nan 8.300 nan 0.000 0.467 62 A N 4.876 127.367 122.820 -0.549 0.000 2.330 62 A HA 0.775 5.094 4.320 -0.002 0.000 0.313 62 A C -1.268 176.214 177.584 -0.170 0.000 1.124 62 A CA -0.523 51.376 52.037 -0.231 0.000 0.774 62 A CB 0.546 19.402 19.000 -0.241 0.000 1.198 62 A HN 0.784 nan 8.150 nan 0.000 0.465 63 I N -0.591 120.041 120.570 0.103 0.000 2.689 63 I HA 0.615 4.784 4.170 -0.002 0.000 0.299 63 I C -0.102 175.961 176.117 -0.091 0.000 1.059 63 I CA -1.006 60.314 61.300 0.034 0.000 1.055 63 I CB 1.714 39.753 38.000 0.065 0.000 1.243 63 I HN 0.293 nan 8.210 nan 0.000 0.425 70 K N 0.612 120.941 120.400 -0.118 0.000 2.098 70 K HA 0.566 4.885 4.320 -0.002 0.000 0.261 70 K C -1.296 175.219 176.600 -0.142 0.000 0.987 70 K CA -0.679 55.581 56.287 -0.046 0.000 0.916 70 K CB 1.188 33.691 32.500 0.004 0.000 1.039 70 K HN 0.174 nan 8.250 nan 0.000 0.455 71 W N 1.637 122.923 121.300 -0.024 0.000 2.509 71 W HA 0.449 5.108 4.660 -0.002 0.000 0.351 71 W C -0.160 176.343 176.519 -0.028 0.000 1.107 71 W CA -0.530 56.793 57.345 -0.037 0.000 1.264 71 W CB 1.521 30.951 29.460 -0.049 0.000 1.312 71 W HN 0.673 nan 8.180 nan 0.000 0.608 72 R N 1.222 121.865 120.500 0.238 0.000 2.771 72 R HA 0.619 4.958 4.340 -0.002 0.000 0.274 72 R C -1.257 175.123 176.300 0.134 0.000 0.987 72 R CA -1.303 54.887 56.100 0.150 0.000 0.908 72 R CB 1.853 32.208 30.300 0.092 0.000 1.213 72 R HN 0.401 nan 8.270 nan 0.000 0.468 73 K N 3.047 123.502 120.400 0.092 0.000 2.211 73 K HA 0.344 4.663 4.320 -0.002 0.000 0.275 73 K C -1.129 175.508 176.600 0.062 0.000 1.024 73 K CA -0.550 55.766 56.287 0.048 0.000 0.887 73 K CB 0.913 33.409 32.500 -0.007 0.000 1.084 73 K HN 0.601 nan 8.250 nan 0.000 0.463 74 L N 5.036 126.301 121.223 0.069 0.000 2.319 74 L HA 0.377 4.716 4.340 -0.002 0.000 0.281 74 L C -0.888 175.984 176.870 0.003 0.000 1.005 74 L CA -1.266 53.620 54.840 0.078 0.000 0.828 74 L CB 1.882 44.033 42.059 0.154 0.000 1.227 74 L HN 0.394 nan 8.230 nan 0.000 0.415 75 V N 1.245 121.105 119.914 -0.090 0.000 2.350 75 V HA 0.145 4.264 4.120 -0.002 0.000 0.276 75 V C -0.134 175.768 176.094 -0.320 0.000 1.028 75 V CA -0.542 61.567 62.300 -0.319 0.000 0.860 75 V CB 1.527 32.993 31.823 -0.596 0.000 0.990 75 V HN 0.612 nan 8.190 nan 0.000 0.453 76 D N 3.769 124.024 120.400 -0.241 0.000 2.435 76 D HA 0.219 4.858 4.640 -0.002 0.000 0.230 76 D C 0.340 176.578 176.300 -0.103 0.000 1.215 76 D CA -0.200 53.734 54.000 -0.110 0.000 0.947 76 D CB 0.198 40.966 40.800 -0.054 0.000 1.048 76 D HN 0.394 nan 8.370 nan 0.000 0.512 77 F N 1.995 122.004 119.950 0.098 0.000 2.769 77 F HA 0.211 4.737 4.527 -0.002 0.000 0.304 77 F C 2.086 177.963 175.800 0.128 0.000 1.158 77 F CA -0.088 57.995 58.000 0.137 0.000 1.398 77 F CB -0.048 39.063 39.000 0.186 0.000 1.094 77 F HN 0.295 nan 8.300 nan 0.000 0.553 78 R N 0.108 120.740 120.500 0.220 0.000 2.119 78 R HA -0.258 4.081 4.340 -0.002 0.000 0.246 78 R C 2.041 178.433 176.300 0.155 0.000 1.146 78 R CA 1.953 58.143 56.100 0.150 0.000 0.962 78 R CB -0.278 30.071 30.300 0.083 0.000 0.863 78 R HN 0.184 nan 8.270 nan 0.000 0.442 79 E N 0.582 120.880 120.200 0.163 0.000 2.107 79 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 79 E C 1.712 178.424 176.600 0.186 0.000 0.982 79 E CA 0.655 57.144 56.400 0.149 0.000 0.809 79 E CB -0.116 29.663 29.700 0.132 0.000 0.756 79 E HN 0.128 nan 8.360 nan 0.000 0.459 80 L N 0.807 122.198 121.223 0.279 0.000 2.056 80 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 80 L C 1.502 178.562 176.870 0.318 0.000 1.078 80 L CA 1.677 56.705 54.840 0.314 0.000 0.749 80 L CB -0.715 41.614 42.059 0.451 0.000 0.901 80 L HN 0.092 nan 8.230 nan 0.000 0.433 81 N N 0.301 119.181 118.700 0.300 0.000 2.104 81 N HA -0.253 4.486 4.740 -0.002 0.000 0.190 81 N C 1.796 177.377 175.510 0.119 0.000 1.024 81 N CA 1.557 54.715 53.050 0.181 0.000 0.853 81 N CB -0.405 38.154 38.487 0.120 0.000 1.008 81 N HN 0.460 nan 8.380 nan 0.000 0.424 82 K N 1.094 121.563 120.400 0.114 0.000 2.152 82 K HA -0.051 4.269 4.320 -0.002 0.000 0.206 82 K C 1.447 178.091 176.600 0.072 0.000 1.048 82 K CA 1.100 57.433 56.287 0.077 0.000 0.933 82 K CB 0.122 32.665 32.500 0.072 0.000 0.721 82 K HN 0.133 nan 8.250 nan 0.000 0.447 83 R N -0.113 120.446 120.500 0.097 0.000 2.290 83 R HA 0.092 4.431 4.340 -0.002 0.000 0.197 83 R C 0.173 176.528 176.300 0.092 0.000 0.913 83 R CA 0.150 56.292 56.100 0.070 0.000 1.040 83 R CB 0.545 30.870 30.300 0.042 0.000 0.992 83 R HN 0.027 nan 8.270 nan 0.000 0.500 84 T N 2.447 117.104 114.554 0.171 0.000 2.907 84 T HA 0.046 4.395 4.350 -0.002 0.000 0.298 84 T C 0.120 174.850 174.700 0.049 0.000 1.017 84 T CA -0.470 61.762 62.100 0.221 0.000 1.118 84 T CB 1.217 70.320 68.868 0.392 0.000 0.948 84 T HN 0.227 nan 8.240 nan 0.000 0.531 85 Q N 2.123 121.884 119.800 -0.065 0.000 2.469 85 Q HA 0.078 4.417 4.340 -0.002 0.000 0.279 85 Q C -0.732 175.082 176.000 -0.310 0.000 1.097 85 Q CA -0.311 55.354 55.803 -0.230 0.000 0.951 85 Q CB 0.362 28.872 28.738 -0.380 0.000 1.297 85 Q HN 0.420 nan 8.270 nan 0.000 0.465 86 D N 0.722 120.973 120.400 -0.249 0.000 2.341 86 D HA 0.268 4.907 4.640 -0.002 0.000 0.245 86 D C -0.779 175.314 176.300 -0.345 0.000 1.106 86 D CA 0.187 54.090 54.000 -0.162 0.000 0.905 86 D CB 0.420 41.181 40.800 -0.065 0.000 1.202 86 D HN 0.359 nan 8.370 nan 0.000 0.426 87 F N -0.216 119.690 119.950 -0.074 0.000 2.594 87 F HA 0.300 4.827 4.527 -0.001 0.000 0.335 87 F C 0.482 176.328 175.800 0.077 0.000 1.058 87 F CA -1.193 56.787 58.000 -0.033 0.000 0.981 87 F CB 1.053 39.976 39.000 -0.127 0.000 1.289 87 F HN 0.253 nan 8.300 nan 0.000 0.490 88 W N 2.597 123.968 121.300 0.117 0.000 2.181 88 W HA 0.098 4.756 4.660 -0.002 0.000 0.335 88 W C -0.134 176.411 176.519 0.044 0.000 1.310 88 W CA -0.544 56.833 57.345 0.052 0.000 1.226 88 W CB 0.729 30.210 29.460 0.034 0.000 1.155 88 W HN 0.428 nan 8.180 nan 0.000 0.565 89 E N 2.682 122.384 120.200 -0.830 0.000 2.413 89 E HA -0.066 4.283 4.350 -0.002 0.000 0.263 89 E C 1.101 177.370 176.600 -0.553 0.000 1.015 89 E CA 0.090 56.087 56.400 -0.672 0.000 0.916 89 E CB 1.354 30.605 29.700 -0.749 0.000 0.947 89 E HN 0.408 nan 8.360 nan 0.000 0.440 90 V N 1.516 121.260 119.914 -0.283 0.000 2.490 90 V HA -0.202 3.917 4.120 -0.002 0.000 0.250 90 V C 0.943 176.970 176.094 -0.112 0.000 1.061 90 V CA 1.517 63.724 62.300 -0.155 0.000 1.064 90 V CB -0.510 31.251 31.823 -0.105 0.000 0.670 90 V HN 0.571 nan 8.190 nan 0.000 0.461 91 Q N -2.102 117.613 119.800 -0.142 0.000 2.594 91 Q HA 0.367 4.706 4.340 -0.002 0.000 0.278 91 Q C -0.659 175.282 176.000 -0.098 0.000 0.961 91 Q CA -0.506 55.261 55.803 -0.060 0.000 0.844 91 Q CB 1.234 30.018 28.738 0.075 0.000 1.475 91 Q HN -0.081 nan 8.270 nan 0.000 0.389 92 L N 0.763 121.957 121.223 -0.048 0.000 2.592 92 L HA 0.652 4.991 4.340 -0.002 0.000 0.227 92 L C 0.695 177.572 176.870 0.011 0.000 1.127 92 L CA 1.364 56.179 54.840 -0.042 0.000 0.884 92 L CB -0.446 41.617 42.059 0.007 0.000 1.065 92 L HN 0.701 nan 8.230 nan 0.000 0.457 93 G N 0.222 109.051 108.800 0.048 0.000 2.368 93 G HA2 0.443 4.402 3.960 -0.002 0.000 0.293 93 G HA3 0.443 4.402 3.960 -0.002 0.000 0.293 93 G C -1.441 173.533 174.900 0.124 0.000 1.467 93 G CA -0.598 44.544 45.100 0.069 0.000 0.804 93 G HN 0.014 nan 8.290 nan 0.000 0.535 94 I N -1.275 119.374 120.570 0.132 0.000 2.562 94 I HA 0.780 4.949 4.170 -0.002 0.000 0.301 94 I C -2.366 173.815 176.117 0.107 0.000 1.003 94 I CA -2.501 58.918 61.300 0.199 0.000 1.127 94 I CB 1.730 39.867 38.000 0.227 0.000 1.304 94 I HN 0.226 nan 8.210 nan 0.000 0.446 95 P HA 0.069 nan 4.420 nan 0.000 0.266 95 P C -0.937 176.294 177.300 -0.115 0.000 1.195 95 P CA 0.225 63.238 63.100 -0.145 0.000 0.768 95 P CB 0.230 31.655 31.700 -0.458 0.000 0.838 96 H N 4.129 123.020 119.070 -0.298 0.000 2.527 96 H HA 0.132 4.687 4.556 -0.002 0.000 0.321 96 H C -1.600 173.369 175.328 -0.597 0.000 1.087 96 H CA -1.906 53.872 56.048 -0.449 0.000 1.337 96 H CB 1.256 30.743 29.762 -0.459 0.000 1.440 96 H HN 0.238 nan 8.280 nan 0.000 0.490 97 P HA -0.164 nan 4.420 nan 0.000 0.216 97 P C 1.140 178.082 177.300 -0.597 0.000 1.150 97 P CA 1.950 64.501 63.100 -0.915 0.000 0.843 97 P CB 0.092 30.803 31.700 -1.647 0.000 0.787 98 A N -0.309 122.214 122.820 -0.496 0.000 1.978 98 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 98 A C 2.372 180.123 177.584 0.278 0.000 1.170 98 A CA 1.992 54.079 52.037 0.083 0.000 0.636 98 A CB -1.726 17.427 19.000 0.255 0.000 0.810 98 A HN 0.323 nan 8.150 nan 0.000 0.448 99 G N -0.962 107.789 108.800 -0.082 0.000 2.712 99 G HA2 0.295 4.254 3.960 -0.002 0.000 0.212 99 G HA3 0.295 4.254 3.960 -0.002 0.000 0.212 99 G C 0.606 175.567 174.900 0.103 0.000 1.142 99 G CA -0.198 44.817 45.100 -0.142 0.000 0.789 99 G HN 0.418 nan 8.290 nan 0.000 0.535 100 L N 0.356 121.632 121.223 0.088 0.000 2.452 100 L HA 0.312 4.652 4.340 -0.002 0.000 0.267 100 L C 0.231 177.167 176.870 0.111 0.000 1.188 100 L CA -0.264 54.577 54.840 0.001 0.000 0.821 100 L CB 0.812 42.741 42.059 -0.217 0.000 1.102 100 L HN -0.027 nan 8.230 nan 0.000 0.470 101 K N 1.499 121.888 120.400 -0.019 0.000 2.110 101 K HA 0.278 4.597 4.320 -0.002 0.000 0.263 101 K C -0.421 176.069 176.600 -0.183 0.000 0.975 101 K CA -0.787 55.502 56.287 0.004 0.000 0.895 101 K CB 1.281 33.789 32.500 0.014 0.000 1.060 101 K HN 0.323 nan 8.250 nan 0.000 0.448 102 K N 2.020 122.396 120.400 -0.040 0.000 2.412 102 K HA 0.017 4.336 4.320 -0.002 0.000 0.281 102 K C -0.763 175.799 176.600 -0.063 0.000 1.027 102 K CA 0.339 56.604 56.287 -0.036 0.000 0.989 102 K CB 0.278 32.862 32.500 0.140 0.000 0.935 102 K HN 0.508 nan 8.250 nan 0.000 0.475 103 N N 2.653 121.301 118.700 -0.086 0.000 2.362 103 N HA 0.159 4.898 4.740 -0.002 0.000 0.299 103 N C 0.124 175.610 175.510 -0.040 0.000 1.170 103 N CA -0.828 52.187 53.050 -0.059 0.000 0.825 103 N CB 1.612 40.059 38.487 -0.067 0.000 1.299 103 N HN 0.415 nan 8.380 nan 0.000 0.502 104 K N 0.045 120.411 120.400 -0.058 0.000 2.062 104 K HA 0.089 4.408 4.320 -0.002 0.000 0.205 104 K C -0.148 176.387 176.600 -0.109 0.000 1.051 104 K CA 0.883 57.130 56.287 -0.066 0.000 0.941 104 K CB 0.137 32.597 32.500 -0.067 0.000 0.719 104 K HN 0.336 nan 8.250 nan 0.000 0.440 105 S N -0.018 115.551 115.700 -0.220 0.000 2.540 105 S HA 0.409 4.878 4.470 -0.002 0.000 0.275 105 S C -1.582 172.891 174.600 -0.212 0.000 1.123 105 S CA -0.884 57.134 58.200 -0.303 0.000 0.907 105 S CB 2.739 65.543 63.200 -0.660 0.000 1.081 105 S HN -0.001 nan 8.310 nan 0.000 0.476 106 V N 2.698 122.650 119.914 0.062 0.000 2.686 106 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 106 V C -1.170 175.183 176.094 0.432 0.000 1.065 106 V CA 0.007 62.466 62.300 0.265 0.000 0.894 106 V CB 2.013 33.999 31.823 0.272 0.000 1.004 106 V HN 0.933 nan 8.190 nan 0.000 0.424 107 T N 5.757 120.509 114.554 0.330 0.000 2.841 107 T HA 0.619 4.968 4.350 -0.002 0.000 0.283 107 T C -0.597 174.010 174.700 -0.154 0.000 1.000 107 T CA -0.426 61.780 62.100 0.176 0.000 0.977 107 T CB 1.708 70.672 68.868 0.161 0.000 0.979 107 T HN 0.589 nan 8.240 nan 0.000 0.446 108 V N 4.191 123.834 119.914 -0.452 0.000 2.439 108 V HA 0.492 4.611 4.120 -0.002 0.000 0.282 108 V C -0.305 175.567 176.094 -0.370 0.000 1.039 108 V CA -0.696 61.185 62.300 -0.699 0.000 0.913 108 V CB 0.945 32.150 31.823 -1.029 0.000 0.983 108 V HN 0.684 nan 8.190 nan 0.000 0.460 109 L N 4.714 125.736 121.223 -0.335 0.000 2.372 109 L HA 0.477 4.816 4.340 -0.002 0.000 0.273 109 L C -0.600 176.167 176.870 -0.172 0.000 0.989 109 L CA -0.704 54.020 54.840 -0.192 0.000 0.841 109 L CB 1.832 43.807 42.059 -0.140 0.000 1.225 109 L HN 0.820 nan 8.230 nan 0.000 0.414 110 D N 2.169 122.492 120.400 -0.128 0.000 2.264 110 D HA 0.381 5.020 4.640 -0.002 0.000 0.249 110 D C -0.410 175.859 176.300 -0.050 0.000 1.070 110 D CA -0.537 53.410 54.000 -0.088 0.000 0.912 110 D CB 1.794 42.548 40.800 -0.077 0.000 1.193 110 D HN 0.050 nan 8.370 nan 0.000 0.427 111 V N 2.040 121.940 119.914 -0.024 0.000 2.406 111 V HA 0.494 4.613 4.120 -0.002 0.000 0.272 111 V C 1.141 177.216 176.094 -0.032 0.000 1.043 111 V CA -0.633 61.675 62.300 0.013 0.000 0.915 111 V CB 1.101 33.003 31.823 0.132 0.000 0.988 111 V HN 0.777 nan 8.190 nan 0.000 0.466 112 G N 3.102 111.893 108.800 -0.016 0.000 2.361 112 G HA2 0.294 4.253 3.960 -0.002 0.000 0.260 112 G HA3 0.294 4.253 3.960 -0.002 0.000 0.260 112 G C 0.017 174.908 174.900 -0.015 0.000 1.261 112 G CA -0.176 44.909 45.100 -0.025 0.000 0.897 112 G HN 0.885 nan 8.290 nan 0.000 0.499 113 D N 1.064 121.432 120.400 -0.054 0.000 2.904 113 D HA -0.232 4.407 4.640 -0.002 0.000 0.231 113 D C 1.557 177.796 176.300 -0.102 0.000 1.185 113 D CA 0.847 54.814 54.000 -0.056 0.000 0.783 113 D CB -0.918 39.955 40.800 0.122 0.000 0.961 113 D HN 0.659 nan 8.370 nan 0.000 0.409 114 A N 0.767 123.402 122.820 -0.310 0.000 1.852 114 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 114 A C 1.931 179.347 177.584 -0.281 0.000 1.215 114 A CA 1.825 53.574 52.037 -0.480 0.000 0.641 114 A CB -0.928 17.408 19.000 -1.108 0.000 0.838 114 A HN 0.637 nan 8.150 nan 0.000 0.450 115 Y N -2.307 117.715 120.300 -0.462 0.000 2.224 115 Y HA -0.196 4.354 4.550 -0.001 0.000 0.289 115 Y C 2.172 178.111 175.900 0.065 0.000 1.146 115 Y CA 0.486 58.446 58.100 -0.233 0.000 1.182 115 Y CB -0.267 37.996 38.460 -0.328 0.000 0.983 115 Y HN 0.316 nan 8.280 nan 0.000 0.524 116 F N -0.463 119.592 119.950 0.175 0.000 2.641 116 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 116 F C 1.984 177.873 175.800 0.148 0.000 1.146 116 F CA 0.473 58.570 58.000 0.161 0.000 1.464 116 F CB -0.653 38.420 39.000 0.120 0.000 1.101 116 F HN -0.129 nan 8.300 nan 0.000 0.585 117 S N -0.992 114.906 115.700 0.331 0.000 2.556 117 S HA 0.165 4.634 4.470 -0.002 0.000 0.216 117 S C 0.394 175.148 174.600 0.257 0.000 0.970 117 S CA -0.005 58.352 58.200 0.261 0.000 0.912 117 S CB 0.420 63.759 63.200 0.232 0.000 0.790 117 S HN 0.023 nan 8.310 nan 0.000 0.504 118 V N 3.631 123.718 119.914 0.288 0.000 2.487 118 V HA 0.562 4.682 4.120 -0.002 0.000 0.298 118 V C -2.884 173.335 176.094 0.207 0.000 1.028 118 V CA -2.641 59.803 62.300 0.240 0.000 0.860 118 V CB 2.148 34.131 31.823 0.267 0.000 0.991 118 V HN -0.064 nan 8.190 nan 0.000 0.427 119 P HA 0.206 nan 4.420 nan 0.000 0.272 119 P C -0.883 176.495 177.300 0.131 0.000 1.223 119 P CA -0.284 62.903 63.100 0.145 0.000 0.784 119 P CB 1.293 33.066 31.700 0.122 0.000 0.923 120 L N 1.889 123.185 121.223 0.121 0.000 2.322 120 L HA 0.394 4.733 4.340 -0.002 0.000 0.279 120 L C 0.003 176.935 176.870 0.104 0.000 1.036 120 L CA -0.604 54.291 54.840 0.092 0.000 0.807 120 L CB 0.556 42.645 42.059 0.050 0.000 1.226 120 L HN 0.245 nan 8.230 nan 0.000 0.433 121 D N 2.530 122.997 120.400 0.112 0.000 2.581 121 D HA -0.083 4.556 4.640 -0.002 0.000 0.238 121 D C 0.982 177.373 176.300 0.150 0.000 1.145 121 D CA 0.817 54.898 54.000 0.134 0.000 0.866 121 D CB 0.731 41.622 40.800 0.153 0.000 1.151 121 D HN 0.693 nan 8.370 nan 0.000 0.500 122 E N 2.374 122.643 120.200 0.114 0.000 2.130 122 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 122 E C 0.749 177.400 176.600 0.086 0.000 0.998 122 E CA 1.457 57.910 56.400 0.088 0.000 0.806 122 E CB 0.059 29.798 29.700 0.066 0.000 0.738 122 E HN 0.641 nan 8.360 nan 0.000 0.459 123 D N -0.795 119.678 120.400 0.122 0.000 2.363 123 D HA -0.058 4.581 4.640 -0.002 0.000 0.220 123 D C 1.013 177.424 176.300 0.185 0.000 0.994 123 D CA 0.401 54.474 54.000 0.122 0.000 0.890 123 D CB 0.017 40.905 40.800 0.146 0.000 0.906 123 D HN 0.099 nan 8.370 nan 0.000 0.530 124 F N 0.479 120.480 119.950 0.085 0.000 2.731 124 F HA 0.262 4.788 4.527 -0.001 0.000 0.298 124 F C 1.739 177.562 175.800 0.039 0.000 1.106 124 F CA -0.099 58.009 58.000 0.180 0.000 1.329 124 F CB 0.326 39.412 39.000 0.143 0.000 1.100 124 F HN -0.277 nan 8.300 nan 0.000 0.592 125 R N 0.958 121.491 120.500 0.055 0.000 2.127 125 R HA -0.191 4.149 4.340 -0.002 0.000 0.238 125 R C 2.112 178.356 176.300 -0.094 0.000 1.134 125 R CA 1.869 57.975 56.100 0.010 0.000 0.975 125 R CB -0.410 29.917 30.300 0.046 0.000 0.865 125 R HN 0.371 nan 8.270 nan 0.000 0.447 126 K N -0.261 119.986 120.400 -0.255 0.000 2.209 126 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 126 K C 1.169 177.586 176.600 -0.306 0.000 1.048 126 K CA 1.548 57.669 56.287 -0.277 0.000 0.940 126 K CB -0.298 32.004 32.500 -0.329 0.000 0.729 126 K HN 0.287 nan 8.250 nan 0.000 0.451 127 Y N 2.146 122.228 120.300 -0.364 0.000 2.561 127 Y HA -0.032 4.517 4.550 -0.002 0.000 0.291 127 Y C 2.042 177.840 175.900 -0.170 0.000 1.141 127 Y CA 0.838 58.624 58.100 -0.524 0.000 1.303 127 Y CB 0.049 37.920 38.460 -0.983 0.000 1.015 127 Y HN 0.269 nan 8.280 nan 0.000 0.547 128 T N -2.244 112.359 114.554 0.082 0.000 3.188 128 T HA 0.435 4.784 4.350 -0.002 0.000 0.250 128 T C 0.801 175.801 174.700 0.499 0.000 1.077 128 T CA -0.109 62.203 62.100 0.354 0.000 0.967 128 T CB -0.453 68.610 68.868 0.326 0.000 1.006 128 T HN 0.198 nan 8.240 nan 0.000 0.552 129 A N 1.904 124.904 122.820 0.301 0.000 2.511 129 A HA 0.532 4.851 4.320 -0.002 0.000 0.242 129 A C -0.051 177.717 177.584 0.306 0.000 1.069 129 A CA -0.455 51.706 52.037 0.208 0.000 0.763 129 A CB -0.555 18.517 19.000 0.120 0.000 1.001 129 A HN 0.751 nan 8.150 nan 0.000 0.498 130 F N -0.466 119.581 119.950 0.161 0.000 2.613 130 F HA 0.810 5.336 4.527 -0.002 0.000 0.314 130 F C -0.297 175.571 175.800 0.113 0.000 1.075 130 F CA -0.879 57.197 58.000 0.128 0.000 0.945 130 F CB 1.511 40.584 39.000 0.121 0.000 1.310 130 F HN 0.303 nan 8.300 nan 0.000 0.467 131 T N 2.967 117.677 114.554 0.260 0.000 2.809 131 T HA 0.546 4.895 4.350 -0.002 0.000 0.284 131 T C -0.350 174.477 174.700 0.212 0.000 0.992 131 T CA -0.367 61.814 62.100 0.135 0.000 0.957 131 T CB 1.149 70.061 68.868 0.073 0.000 0.942 131 T HN 0.569 nan 8.240 nan 0.000 0.439 132 I N 6.067 126.750 120.570 0.188 0.000 2.363 132 I HA 0.240 4.409 4.170 -0.002 0.000 0.292 132 I C -1.853 174.307 176.117 0.072 0.000 1.075 132 I CA -2.099 59.294 61.300 0.154 0.000 1.333 132 I CB 0.482 38.579 38.000 0.162 0.000 1.415 132 I HN 0.304 nan 8.210 nan 0.000 0.502 133 P HA 0.105 nan 4.420 nan 0.000 0.275 133 P C -0.262 177.034 177.300 -0.006 0.000 1.228 133 P CA -0.363 62.748 63.100 0.017 0.000 0.786 133 P CB 0.976 32.684 31.700 0.013 0.000 0.927 134 S N 2.116 117.803 115.700 -0.022 0.000 2.624 134 S HA 0.278 4.747 4.470 -0.002 0.000 0.263 134 S C 0.650 175.227 174.600 -0.038 0.000 1.287 134 S CA -0.730 57.451 58.200 -0.031 0.000 0.990 134 S CB -0.214 62.965 63.200 -0.034 0.000 0.950 134 S HN 0.317 nan 8.310 nan 0.000 0.561 135 I N 3.077 123.624 120.570 -0.039 0.000 2.752 135 I HA 0.026 4.196 4.170 -0.002 0.000 0.286 135 I C 0.864 176.954 176.117 -0.046 0.000 1.180 135 I CA 0.424 61.699 61.300 -0.041 0.000 1.404 135 I CB -1.358 36.620 38.000 -0.036 0.000 1.389 135 I HN 0.772 nan 8.210 nan 0.000 0.549 136 N N 4.205 122.872 118.700 -0.056 0.000 1.220 136 N HA -0.352 4.387 4.740 -0.002 0.000 0.114 136 N C 0.861 176.325 175.510 -0.077 0.000 0.835 136 N CA 1.731 54.739 53.050 -0.071 0.000 0.863 136 N CB -0.654 37.798 38.487 -0.058 0.000 0.992 136 N HN 0.793 nan 8.380 nan 0.000 0.632 137 N N 0.585 119.241 118.700 -0.073 0.000 2.220 137 N HA 0.020 4.759 4.740 -0.002 0.000 0.182 137 N C 0.834 176.313 175.510 -0.052 0.000 1.023 137 N CA 2.047 55.055 53.050 -0.069 0.000 0.856 137 N CB -0.166 38.281 38.487 -0.067 0.000 0.997 137 N HN 0.492 nan 8.380 nan 0.000 0.429 138 E N -0.145 120.028 120.200 -0.046 0.000 2.476 138 E HA -0.227 4.122 4.350 -0.002 0.000 0.236 138 E C 0.127 176.704 176.600 -0.038 0.000 0.891 138 E CA 2.122 58.499 56.400 -0.038 0.000 1.021 138 E CB -1.346 28.333 29.700 -0.035 0.000 1.055 138 E HN 0.408 nan 8.360 nan 0.000 0.533 139 T N 2.711 117.242 114.554 -0.037 0.000 2.926 139 T HA 0.237 4.586 4.350 -0.002 0.000 0.307 139 T C -2.322 172.354 174.700 -0.040 0.000 1.059 139 T CA -1.120 60.957 62.100 -0.038 0.000 1.122 139 T CB 0.518 69.364 68.868 -0.037 0.000 0.972 139 T HN 0.014 nan 8.240 nan 0.000 0.545 140 P HA 0.230 nan 4.420 nan 0.000 0.265 140 P C 0.562 177.832 177.300 -0.049 0.000 1.193 140 P CA -0.058 63.014 63.100 -0.046 0.000 0.765 140 P CB 0.243 31.911 31.700 -0.053 0.000 0.823 141 G N 2.406 111.180 108.800 -0.045 0.000 2.653 141 G HA2 0.353 4.312 3.960 -0.002 0.000 0.265 141 G HA3 0.353 4.312 3.960 -0.002 0.000 0.265 141 G C -0.381 174.477 174.900 -0.071 0.000 1.237 141 G CA -0.707 44.370 45.100 -0.039 0.000 0.946 141 G HN 0.436 nan 8.290 nan 0.000 0.522 142 I N 0.897 121.428 120.570 -0.066 0.000 2.325 142 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 142 I C 0.268 176.250 176.117 -0.225 0.000 1.019 142 I CA -0.420 60.789 61.300 -0.152 0.000 1.302 142 I CB 1.009 38.955 38.000 -0.089 0.000 1.401 142 I HN 0.129 nan 8.210 nan 0.000 0.485 143 R N 6.241 126.516 120.500 -0.375 0.000 2.294 143 R HA 0.520 4.859 4.340 -0.002 0.000 0.319 143 R C -1.332 174.572 176.300 -0.660 0.000 0.984 143 R CA -0.716 55.150 56.100 -0.390 0.000 0.861 143 R CB 1.561 31.707 30.300 -0.258 0.000 1.104 143 R HN 0.446 nan 8.270 nan 0.000 0.451 144 Y N 0.532 120.449 120.300 -0.638 0.000 2.602 144 Y HA 0.287 4.836 4.550 -0.001 0.000 0.342 144 Y C 0.369 175.907 175.900 -0.604 0.000 1.029 144 Y CA -0.793 56.887 58.100 -0.700 0.000 1.080 144 Y CB 2.127 39.998 38.460 -0.982 0.000 1.284 144 Y HN 0.450 nan 8.280 nan 0.000 0.485 145 Q N -0.082 119.645 119.800 -0.122 0.000 2.456 145 Q HA 0.523 4.862 4.340 -0.002 0.000 0.283 145 Q C -2.067 173.987 176.000 0.089 0.000 1.084 145 Q CA -1.096 54.728 55.803 0.035 0.000 0.801 145 Q CB 2.069 30.824 28.738 0.028 0.000 1.434 145 Q HN 0.646 nan 8.270 nan 0.000 0.419 146 Y N 1.148 121.560 120.300 0.187 0.000 2.309 146 Y HA 0.187 4.736 4.550 -0.002 0.000 0.327 146 Y C 0.539 176.491 175.900 0.088 0.000 1.172 146 Y CA 0.415 58.614 58.100 0.165 0.000 1.280 146 Y CB 1.285 39.857 38.460 0.187 0.000 1.234 146 Y HN 0.790 nan 8.280 nan 0.000 0.512 147 N N 0.276 119.107 118.700 0.220 0.000 2.250 147 N HA 0.120 4.859 4.740 -0.002 0.000 0.190 147 N C -0.802 174.819 175.510 0.185 0.000 1.116 147 N CA 0.032 53.175 53.050 0.154 0.000 0.881 147 N CB 0.798 39.340 38.487 0.091 0.000 1.006 147 N HN 0.322 nan 8.380 nan 0.000 0.491 148 V N -1.897 118.185 119.914 0.279 0.000 3.158 148 V HA 0.475 4.594 4.120 -0.002 0.000 0.315 148 V C -0.051 176.203 176.094 0.267 0.000 1.148 148 V CA -1.320 61.153 62.300 0.288 0.000 1.042 148 V CB 1.301 33.337 31.823 0.355 0.000 1.101 148 V HN -0.081 nan 8.190 nan 0.000 0.448 149 L N 2.525 123.884 121.223 0.226 0.000 2.597 149 L HA 0.291 4.630 4.340 -0.002 0.000 0.271 149 L C -2.216 174.698 176.870 0.073 0.000 1.157 149 L CA -1.023 53.874 54.840 0.096 0.000 0.928 149 L CB 0.196 42.272 42.059 0.027 0.000 1.216 149 L HN 0.498 nan 8.230 nan 0.000 0.481 150 P HA 0.094 nan 4.420 nan 0.000 0.275 150 P C -0.726 176.542 177.300 -0.052 0.000 1.227 150 P CA -0.613 62.289 63.100 -0.330 0.000 0.781 150 P CB 0.695 31.897 31.700 -0.829 0.000 0.906 151 Q N 1.945 121.797 119.800 0.086 0.000 2.313 151 Q HA 0.390 4.729 4.340 -0.002 0.000 0.266 151 Q C 1.228 177.360 176.000 0.220 0.000 0.989 151 Q CA 1.409 57.303 55.803 0.153 0.000 0.890 151 Q CB -0.559 28.210 28.738 0.052 0.000 1.200 151 Q HN 0.783 nan 8.270 nan 0.000 0.396 152 G N 2.913 111.819 108.800 0.176 0.000 2.176 152 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 152 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 152 G C -0.467 174.537 174.900 0.174 0.000 0.979 152 G CA 0.049 45.265 45.100 0.193 0.000 0.641 152 G HN 0.687 nan 8.290 nan 0.000 0.530 153 W N 1.849 123.021 121.300 -0.213 0.000 2.261 153 W HA 0.614 5.273 4.660 -0.002 0.000 0.323 153 W C 1.342 177.679 176.519 -0.303 0.000 1.243 153 W CA -0.330 56.766 57.345 -0.416 0.000 1.210 153 W CB 0.828 29.850 29.460 -0.729 0.000 1.149 153 W HN 0.046 nan 8.180 nan 0.000 0.562 154 K N 2.542 122.368 120.400 -0.956 0.000 2.103 154 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 154 K C 1.775 177.621 176.600 -1.256 0.000 1.048 154 K CA 1.932 57.704 56.287 -0.858 0.000 0.930 154 K CB -0.568 31.603 32.500 -0.549 0.000 0.716 154 K HN 0.763 nan 8.250 nan 0.000 0.444 155 G N -0.650 106.729 108.800 -2.367 0.000 2.777 155 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.211 155 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.211 155 G C 1.270 175.313 174.900 -1.427 0.000 1.149 155 G CA 0.234 43.822 45.100 -2.521 0.000 0.785 155 G HN 0.225 nan 8.290 nan 0.000 0.536 156 S N 1.813 116.925 115.700 -0.980 0.000 2.353 156 S HA -0.087 4.382 4.470 -0.002 0.000 0.222 156 S C 0.114 174.267 174.600 -0.745 0.000 1.035 156 S CA 1.509 59.263 58.200 -0.743 0.000 1.025 156 S CB -0.811 61.807 63.200 -0.970 0.000 0.902 156 S HN 0.278 nan 8.310 nan 0.000 0.440 157 P HA -0.102 nan 4.420 nan 0.000 0.215 157 P C 1.450 178.657 177.300 -0.156 0.000 1.157 157 P CA 1.677 64.649 63.100 -0.214 0.000 0.874 157 P CB -0.137 31.455 31.700 -0.181 0.000 0.790 158 A N -1.151 121.485 122.820 -0.307 0.000 1.929 158 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 158 A C 2.205 179.699 177.584 -0.150 0.000 1.176 158 A CA 1.282 53.193 52.037 -0.211 0.000 0.628 158 A CB -1.504 17.346 19.000 -0.251 0.000 0.816 158 A HN 0.113 nan 8.150 nan 0.000 0.444 159 I N -1.926 118.504 120.570 -0.233 0.000 2.353 159 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 159 I C 2.306 178.413 176.117 -0.018 0.000 1.119 159 I CA 1.159 62.396 61.300 -0.104 0.000 1.417 159 I CB -0.308 37.636 38.000 -0.094 0.000 1.078 159 I HN 0.423 nan 8.210 nan 0.000 0.421 160 F N 1.702 121.578 119.950 -0.123 0.000 2.102 160 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 160 F C 2.697 178.484 175.800 -0.023 0.000 1.105 160 F CA 1.841 59.828 58.000 -0.022 0.000 1.239 160 F CB -0.407 38.654 39.000 0.102 0.000 0.991 160 F HN 0.024 nan 8.300 nan 0.000 0.474 161 Q N -0.170 119.602 119.800 -0.047 0.000 2.061 161 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 161 Q C 2.461 178.356 176.000 -0.175 0.000 0.984 161 Q CA 2.127 57.849 55.803 -0.135 0.000 0.846 161 Q CB -0.620 28.106 28.738 -0.021 0.000 0.902 161 Q HN 0.466 nan 8.270 nan 0.000 0.421 162 S N -0.290 115.348 115.700 -0.104 0.000 2.383 162 S HA -0.131 4.338 4.470 -0.002 0.000 0.229 162 S C 2.052 176.568 174.600 -0.139 0.000 1.030 162 S CA 1.674 59.826 58.200 -0.080 0.000 1.002 162 S CB -0.164 63.022 63.200 -0.024 0.000 0.829 162 S HN 0.481 nan 8.310 nan 0.000 0.467 163 S N 1.132 116.718 115.700 -0.190 0.000 2.355 163 S HA -0.082 4.387 4.470 -0.002 0.000 0.222 163 S C 1.823 176.235 174.600 -0.313 0.000 1.031 163 S CA 1.607 59.672 58.200 -0.226 0.000 0.993 163 S CB -0.461 62.624 63.200 -0.192 0.000 0.859 163 S HN 0.606 nan 8.310 nan 0.000 0.453 164 M N 2.095 121.432 119.600 -0.439 0.000 2.117 164 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 164 M C 1.942 178.095 176.300 -0.245 0.000 1.065 164 M CA 1.638 56.700 55.300 -0.397 0.000 1.114 164 M CB -1.291 30.999 32.600 -0.516 0.000 1.361 164 M HN 0.183 nan 8.290 nan 0.000 0.408 165 T N 0.460 114.895 114.554 -0.198 0.000 2.684 165 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 165 T C 1.833 176.457 174.700 -0.127 0.000 1.036 165 T CA 1.883 63.909 62.100 -0.123 0.000 1.148 165 T CB -0.239 68.581 68.868 -0.079 0.000 0.863 165 T HN 0.443 nan 8.240 nan 0.000 0.436 166 K N 0.343 120.643 120.400 -0.166 0.000 2.097 166 K HA 0.056 4.375 4.320 -0.002 0.000 0.206 166 K C 2.203 178.629 176.600 -0.290 0.000 1.049 166 K CA 1.023 57.192 56.287 -0.198 0.000 0.933 166 K CB -0.253 32.120 32.500 -0.211 0.000 0.717 166 K HN 0.336 nan 8.250 nan 0.000 0.442 167 I N 0.810 121.163 120.570 -0.362 0.000 2.252 167 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 167 I C 1.966 178.033 176.117 -0.084 0.000 1.102 167 I CA 1.118 62.146 61.300 -0.454 0.000 1.385 167 I CB -0.094 37.647 38.000 -0.432 0.000 1.064 167 I HN 0.114 nan 8.210 nan 0.000 0.414 168 L N 0.230 121.415 121.223 -0.063 0.000 2.313 168 L HA -0.136 4.203 4.340 -0.002 0.000 0.214 168 L C 2.480 179.376 176.870 0.043 0.000 1.119 168 L CA 0.738 55.588 54.840 0.016 0.000 0.809 168 L CB -0.456 41.593 42.059 -0.017 0.000 0.933 168 L HN 0.302 nan 8.230 nan 0.000 0.449 169 E N 0.833 121.032 120.200 -0.002 0.000 2.049 169 E HA -0.240 4.109 4.350 -0.002 0.000 0.198 169 E C -0.492 176.120 176.600 0.021 0.000 1.007 169 E CA 1.673 58.075 56.400 0.002 0.000 0.809 169 E CB -0.594 29.091 29.700 -0.026 0.000 0.749 169 E HN 0.307 nan 8.360 nan 0.000 0.450 170 P HA -0.161 nan 4.420 nan 0.000 0.215 170 P C 1.181 178.470 177.300 -0.018 0.000 1.157 170 P CA 1.147 64.279 63.100 0.055 0.000 0.868 170 P CB -0.242 31.570 31.700 0.188 0.000 0.788 171 F N 0.458 120.245 119.950 -0.271 0.000 2.134 171 F HA -0.172 4.353 4.527 -0.003 0.000 0.299 171 F C 2.314 178.028 175.800 -0.143 0.000 1.097 171 F CA 1.502 59.316 58.000 -0.310 0.000 1.264 171 F CB -0.252 38.465 39.000 -0.472 0.000 1.001 171 F HN -0.281 nan 8.300 nan 0.000 0.479 172 R N -0.020 120.515 120.500 0.057 0.000 2.081 172 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 172 R C 2.208 178.464 176.300 -0.074 0.000 1.131 172 R CA 1.692 57.799 56.100 0.011 0.000 0.960 172 R CB -0.382 29.949 30.300 0.052 0.000 0.856 172 R HN 0.123 nan 8.270 nan 0.000 0.436 173 K N 1.055 121.417 120.400 -0.064 0.000 2.148 173 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 173 K C 1.894 178.439 176.600 -0.092 0.000 1.050 173 K CA 1.396 57.648 56.287 -0.058 0.000 0.942 173 K CB 0.169 32.651 32.500 -0.031 0.000 0.724 173 K HN 0.267 nan 8.250 nan 0.000 0.446 174 Q N -0.976 118.735 119.800 -0.149 0.000 2.319 174 Q HA 0.081 4.420 4.340 -0.002 0.000 0.202 174 Q C -0.506 175.345 176.000 -0.248 0.000 0.896 174 Q CA 0.414 56.115 55.803 -0.169 0.000 0.942 174 Q CB 0.234 28.881 28.738 -0.152 0.000 1.083 174 Q HN 0.179 nan 8.270 nan 0.000 0.510 175 N N 1.407 119.921 118.700 -0.310 0.000 2.703 175 N HA 0.191 4.930 4.740 -0.002 0.000 0.283 175 N C -2.513 172.901 175.510 -0.160 0.000 1.851 175 N CA -1.089 51.777 53.050 -0.306 0.000 0.826 175 N CB 1.588 39.713 38.487 -0.604 0.000 1.239 175 N HN 0.031 nan 8.380 nan 0.000 0.495 176 P HA -0.039 nan 4.420 nan 0.000 0.229 176 P C -0.014 177.273 177.300 -0.021 0.000 1.160 176 P CA 0.974 64.046 63.100 -0.046 0.000 0.777 176 P CB 0.353 32.030 31.700 -0.037 0.000 0.814 177 D N -0.412 119.974 120.400 -0.024 0.000 2.460 177 D HA 0.195 4.834 4.640 -0.002 0.000 0.229 177 D C 0.243 176.554 176.300 0.019 0.000 1.170 177 D CA 0.197 54.196 54.000 -0.002 0.000 0.827 177 D CB 0.379 41.176 40.800 -0.006 0.000 0.973 177 D HN 0.253 nan 8.370 nan 0.000 0.496 178 I N 1.278 121.865 120.570 0.028 0.000 2.436 178 I HA 0.121 4.290 4.170 -0.002 0.000 0.289 178 I C -0.024 176.147 176.117 0.091 0.000 1.010 178 I CA -1.124 60.223 61.300 0.077 0.000 1.098 178 I CB 2.295 40.359 38.000 0.107 0.000 1.266 178 I HN -0.264 nan 8.210 nan 0.000 0.434 179 V N 5.270 125.241 119.914 0.094 0.000 2.407 179 V HA 0.617 4.736 4.120 -0.002 0.000 0.278 179 V C -0.275 175.889 176.094 0.116 0.000 1.037 179 V CA -0.399 61.954 62.300 0.087 0.000 0.900 179 V CB 1.084 32.938 31.823 0.052 0.000 0.983 179 V HN 0.509 nan 8.190 nan 0.000 0.459 180 I N 5.752 126.395 120.570 0.121 0.000 2.418 180 I HA 0.441 4.610 4.170 -0.002 0.000 0.287 180 I C -1.108 175.106 176.117 0.162 0.000 1.008 180 I CA -0.648 60.729 61.300 0.128 0.000 1.104 180 I CB 1.861 39.920 38.000 0.098 0.000 1.264 180 I HN 0.769 nan 8.210 nan 0.000 0.438 181 Y N 5.971 126.301 120.300 0.050 0.000 2.335 181 Y HA 0.442 4.991 4.550 -0.002 0.000 0.338 181 Y C -0.515 175.453 175.900 0.113 0.000 0.977 181 Y CA -0.622 57.502 58.100 0.039 0.000 1.114 181 Y CB 1.241 39.659 38.460 -0.071 0.000 1.182 181 Y HN 0.505 nan 8.280 nan 0.000 0.463 182 Q N 5.662 125.130 119.800 -0.552 0.000 2.274 182 Q HA 0.258 4.597 4.340 -0.002 0.000 0.256 182 Q C -1.846 173.758 176.000 -0.659 0.000 0.927 182 Q CA -0.483 55.063 55.803 -0.428 0.000 0.939 182 Q CB 1.635 30.235 28.738 -0.230 0.000 1.201 182 Q HN 0.706 nan 8.270 nan 0.000 0.426 183 Y N 4.430 124.521 120.300 -0.348 0.000 2.317 183 Y HA 0.224 4.773 4.550 -0.001 0.000 0.325 183 Y C 0.037 175.994 175.900 0.095 0.000 1.066 183 Y CA -0.408 57.650 58.100 -0.071 0.000 1.203 183 Y CB 0.401 39.015 38.460 0.257 0.000 1.127 183 Y HN 0.877 nan 8.280 nan 0.000 0.451 184 M N 1.084 120.470 119.600 -0.356 0.000 7.319 184 M HA -0.399 4.080 4.480 -0.002 0.000 0.304 184 M C 0.844 177.144 176.300 -0.001 0.000 0.480 184 M CA 2.396 57.547 55.300 -0.248 0.000 1.311 184 M CB -0.925 31.402 32.600 -0.455 0.000 0.421 184 M HN 0.714 nan 8.290 nan 0.000 0.665 185 D N 0.091 120.429 120.400 -0.103 0.000 2.339 185 D HA 0.128 4.767 4.640 -0.002 0.000 0.217 185 D C -0.117 176.194 176.300 0.018 0.000 1.050 185 D CA 0.474 54.439 54.000 -0.059 0.000 0.856 185 D CB -0.287 40.363 40.800 -0.250 0.000 0.922 185 D HN 0.328 nan 8.370 nan 0.000 0.518 186 D N 0.581 121.006 120.400 0.042 0.000 2.193 186 D HA 0.426 5.065 4.640 -0.002 0.000 0.249 186 D C -0.045 176.236 176.300 -0.030 0.000 1.034 186 D CA -0.356 53.638 54.000 -0.010 0.000 0.902 186 D CB 2.161 42.998 40.800 0.063 0.000 1.182 186 D HN 0.051 nan 8.370 nan 0.000 0.436 187 L N 1.941 123.061 121.223 -0.172 0.000 2.385 187 L HA 0.351 4.691 4.340 -0.002 0.000 0.273 187 L C -1.114 175.589 176.870 -0.279 0.000 0.990 187 L CA -0.912 53.849 54.840 -0.130 0.000 0.821 187 L CB 1.311 43.307 42.059 -0.105 0.000 1.279 187 L HN 0.259 nan 8.230 nan 0.000 0.412 188 Y N 2.513 122.783 120.300 -0.049 0.000 2.331 188 Y HA 0.520 5.068 4.550 -0.003 0.000 0.338 188 Y C -0.139 175.761 175.900 0.001 0.000 0.976 188 Y CA -0.734 57.332 58.100 -0.058 0.000 1.137 188 Y CB 1.960 40.384 38.460 -0.060 0.000 1.172 188 Y HN 0.127 nan 8.280 nan 0.000 0.478 189 V N 3.369 123.358 119.914 0.125 0.000 2.409 189 V HA 0.761 4.880 4.120 -0.002 0.000 0.290 189 V C 0.092 176.322 176.094 0.227 0.000 1.017 189 V CA -0.744 61.638 62.300 0.138 0.000 0.841 189 V CB 1.444 33.306 31.823 0.064 0.000 1.003 189 V HN 0.908 nan 8.190 nan 0.000 0.426 190 G N 2.734 111.654 108.800 0.200 0.000 2.482 190 G HA2 0.831 4.790 3.960 -0.002 0.000 0.317 190 G HA3 0.831 4.790 3.960 -0.002 0.000 0.317 190 G C -0.630 174.367 174.900 0.162 0.000 1.241 190 G CA -0.183 45.025 45.100 0.180 0.000 0.967 190 G HN 0.988 nan 8.290 nan 0.000 0.482 191 S N -0.529 115.241 115.700 0.115 0.000 2.615 191 S HA 0.491 4.960 4.470 -0.002 0.000 0.269 191 S C -1.187 173.417 174.600 0.007 0.000 1.161 191 S CA -0.768 57.490 58.200 0.096 0.000 0.817 191 S CB 2.217 65.544 63.200 0.211 0.000 1.131 191 S HN 0.274 nan 8.310 nan 0.000 0.467 192 D N 0.947 121.357 120.400 0.017 0.000 2.491 192 D HA 0.362 5.001 4.640 -0.002 0.000 0.228 192 D C -0.075 176.231 176.300 0.010 0.000 1.183 192 D CA 0.008 54.005 54.000 -0.004 0.000 0.827 192 D CB -0.086 40.712 40.800 -0.003 0.000 0.989 192 D HN 0.413 nan 8.370 nan 0.000 0.494 193 L N 0.725 121.971 121.223 0.039 0.000 2.418 193 L HA 0.180 4.519 4.340 -0.002 0.000 0.265 193 L C 0.855 177.753 176.870 0.047 0.000 1.143 193 L CA -0.666 54.212 54.840 0.063 0.000 0.809 193 L CB 0.780 42.913 42.059 0.123 0.000 1.124 193 L HN -0.221 nan 8.230 nan 0.000 0.456 194 E N 0.901 121.130 120.200 0.049 0.000 2.415 194 E HA -0.043 4.306 4.350 -0.002 0.000 0.262 194 E C 0.956 177.598 176.600 0.070 0.000 1.038 194 E CA 0.201 56.626 56.400 0.041 0.000 0.921 194 E CB 0.578 30.299 29.700 0.035 0.000 0.950 194 E HN 0.446 nan 8.360 nan 0.000 0.438 195 I N 1.961 122.564 120.570 0.055 0.000 2.290 195 I HA -0.310 3.859 4.170 -0.002 0.000 0.253 195 I C 1.637 177.817 176.117 0.105 0.000 1.112 195 I CA 1.982 63.329 61.300 0.080 0.000 1.377 195 I CB -0.111 37.921 38.000 0.053 0.000 1.060 195 I HN 0.685 nan 8.210 nan 0.000 0.428 196 G N 0.341 109.188 108.800 0.079 0.000 2.464 196 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.214 196 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.214 196 G C 1.295 176.242 174.900 0.078 0.000 1.218 196 G CA 0.693 45.835 45.100 0.069 0.000 0.794 196 G HN 0.585 nan 8.290 nan 0.000 0.542 197 Q N 0.198 120.047 119.800 0.082 0.000 2.415 197 Q HA 0.040 4.379 4.340 -0.002 0.000 0.206 197 Q C 1.598 177.665 176.000 0.112 0.000 0.946 197 Q CA 0.470 56.320 55.803 0.078 0.000 0.951 197 Q CB -0.343 28.431 28.738 0.060 0.000 1.026 197 Q HN 0.758 nan 8.270 nan 0.000 0.510 198 H N 1.725 120.824 119.070 0.047 0.000 2.355 198 H HA 0.135 4.692 4.556 0.002 0.000 0.303 198 H C 1.408 176.774 175.328 0.063 0.000 1.061 198 H CA 0.844 56.927 56.048 0.058 0.000 1.368 198 H CB 0.409 30.204 29.762 0.056 0.000 1.412 198 H HN 0.224 nan 8.280 nan 0.000 0.523 199 R N -0.161 120.372 120.500 0.055 0.000 2.120 199 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 199 R C 2.334 178.626 176.300 -0.014 0.000 1.123 199 R CA 1.736 57.839 56.100 0.004 0.000 0.975 199 R CB -0.115 30.225 30.300 0.068 0.000 0.866 199 R HN 0.283 nan 8.270 nan 0.000 0.446 200 T N 0.678 115.240 114.554 0.014 0.000 2.821 200 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 200 T C 1.650 176.363 174.700 0.022 0.000 1.046 200 T CA 1.135 63.249 62.100 0.023 0.000 1.139 200 T CB -0.028 68.861 68.868 0.037 0.000 0.871 200 T HN 0.047 nan 8.240 nan 0.000 0.454 201 K N 1.018 121.421 120.400 0.004 0.000 2.155 201 K HA 0.187 4.506 4.320 -0.002 0.000 0.203 201 K C 1.927 178.549 176.600 0.037 0.000 1.052 201 K CA 0.686 57.002 56.287 0.048 0.000 0.948 201 K CB -0.479 32.048 32.500 0.046 0.000 0.728 201 K HN 0.335 nan 8.250 nan 0.000 0.448 202 I N 0.878 121.388 120.570 -0.100 0.000 2.226 202 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 202 I C 1.915 177.998 176.117 -0.056 0.000 1.100 202 I CA 1.113 62.345 61.300 -0.114 0.000 1.374 202 I CB -0.198 37.709 38.000 -0.154 0.000 1.057 202 I HN 0.142 nan 8.210 nan 0.000 0.413 203 E N 0.597 120.786 120.200 -0.018 0.000 2.110 203 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 203 E C 1.996 178.618 176.600 0.036 0.000 0.988 203 E CA 0.992 57.397 56.400 0.008 0.000 0.804 203 E CB -0.238 29.474 29.700 0.020 0.000 0.745 203 E HN 0.559 nan 8.360 nan 0.000 0.458 204 E N 0.609 120.858 120.200 0.081 0.000 2.106 204 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 204 E C 2.202 178.887 176.600 0.142 0.000 0.984 204 E CA 0.356 56.855 56.400 0.166 0.000 0.806 204 E CB 0.055 29.910 29.700 0.258 0.000 0.750 204 E HN 0.173 nan 8.360 nan 0.000 0.458 205 L N 0.511 121.693 121.223 -0.068 0.000 2.044 205 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 205 L C 2.622 179.381 176.870 -0.185 0.000 1.075 205 L CA 1.166 55.705 54.840 -0.500 0.000 0.747 205 L CB -0.226 41.424 42.059 -0.681 0.000 0.903 205 L HN 0.143 nan 8.230 nan 0.000 0.435 206 R N -0.613 119.829 120.500 -0.097 0.000 2.091 206 R HA -0.255 4.084 4.340 -0.002 0.000 0.238 206 R C 2.184 178.485 176.300 0.002 0.000 1.136 206 R CA 1.720 57.795 56.100 -0.042 0.000 0.959 206 R CB -0.271 30.012 30.300 -0.028 0.000 0.856 206 R HN 0.325 nan 8.270 nan 0.000 0.437 207 Q N -0.124 119.695 119.800 0.030 0.000 2.172 207 Q HA -0.168 4.171 4.340 -0.002 0.000 0.200 207 Q C 1.746 177.792 176.000 0.078 0.000 0.964 207 Q CA 1.717 57.549 55.803 0.048 0.000 0.855 207 Q CB -0.191 28.583 28.738 0.060 0.000 0.918 207 Q HN 0.465 nan 8.270 nan 0.000 0.444 208 H N -0.770 118.320 119.070 0.033 0.000 2.389 208 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 208 H C 1.557 176.979 175.328 0.158 0.000 1.081 208 H CA 1.754 57.866 56.048 0.107 0.000 1.345 208 H CB -0.002 29.831 29.762 0.119 0.000 1.393 208 H HN 0.278 nan 8.280 nan 0.000 0.520 209 L N -0.381 120.898 121.223 0.094 0.000 2.072 209 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 209 L C 2.524 179.429 176.870 0.058 0.000 1.079 209 L CA 0.817 55.699 54.840 0.070 0.000 0.752 209 L CB -0.302 41.771 42.059 0.023 0.000 0.906 209 L HN 0.321 nan 8.230 nan 0.000 0.436 210 L N -0.370 120.866 121.223 0.021 0.000 2.141 210 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 210 L C 2.908 179.756 176.870 -0.038 0.000 1.094 210 L CA 0.876 55.718 54.840 0.003 0.000 0.763 210 L CB -0.305 41.751 42.059 -0.004 0.000 0.908 210 L HN 0.255 nan 8.230 nan 0.000 0.437 211 R N -0.320 120.123 120.500 -0.095 0.000 2.120 211 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 211 R C 0.855 176.928 176.300 -0.378 0.000 1.123 211 R CA 1.434 57.382 56.100 -0.254 0.000 0.975 211 R CB -0.300 29.801 30.300 -0.332 0.000 0.866 211 R HN 0.426 nan 8.270 nan 0.000 0.446 212 W N 0.251 121.466 121.300 -0.143 0.000 3.151 212 W HA 0.292 4.951 4.660 -0.002 0.000 0.424 212 W C 0.827 177.317 176.519 -0.048 0.000 1.012 212 W CA 0.281 57.560 57.345 -0.109 0.000 2.018 212 W CB 0.305 29.670 29.460 -0.159 0.000 1.087 212 W HN 0.299 nan 8.180 nan 0.000 0.740 213 G N 1.313 110.176 108.800 0.105 0.000 2.221 213 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.265 213 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.265 213 G C -0.405 174.563 174.900 0.114 0.000 1.041 213 G CA -0.134 45.024 45.100 0.096 0.000 0.807 213 G HN 0.274 nan 8.290 nan 0.000 0.502 214 L N 1.323 122.608 121.223 0.103 0.000 2.372 214 L HA 0.517 4.856 4.340 -0.002 0.000 0.273 214 L C 0.731 177.634 176.870 0.056 0.000 0.989 214 L CA -0.522 54.376 54.840 0.096 0.000 0.841 214 L CB 1.947 44.068 42.059 0.104 0.000 1.225 214 L HN 0.311 nan 8.230 nan 0.000 0.414 215 T N -0.798 113.782 114.554 0.045 0.000 2.889 215 T HA 0.664 5.013 4.350 -0.002 0.000 0.291 215 T C 0.119 174.820 174.700 0.002 0.000 0.995 215 T CA -0.559 61.551 62.100 0.016 0.000 1.092 215 T CB 1.500 70.373 68.868 0.008 0.000 0.954 215 T HN 0.603 nan 8.240 nan 0.000 0.506 216 T N 0.256 114.803 114.554 -0.013 0.000 2.906 216 T HA 0.682 5.031 4.350 -0.002 0.000 0.295 216 T C -3.064 171.619 174.700 -0.029 0.000 1.061 216 T CA -1.867 60.217 62.100 -0.026 0.000 1.000 216 T CB 1.494 70.342 68.868 -0.035 0.000 1.103 216 T HN 0.565 nan 8.240 nan 0.000 0.486 217 P HA 0.289 nan 4.420 nan 0.000 0.271 217 P C -0.814 176.509 177.300 0.038 0.000 1.218 217 P CA -0.175 62.923 63.100 -0.004 0.000 0.780 217 P CB 0.477 32.191 31.700 0.024 0.000 0.901 218 D N 1.005 121.462 120.400 0.095 0.000 2.451 218 D HA 0.141 4.780 4.640 -0.002 0.000 0.259 218 D C 1.203 177.568 176.300 0.107 0.000 1.201 218 D CA -0.649 53.410 54.000 0.098 0.000 1.028 218 D CB 0.361 41.228 40.800 0.110 0.000 1.095 218 D HN 0.078 nan 8.370 nan 0.000 0.539 219 K N -0.035 120.406 120.400 0.068 0.000 2.089 219 K HA -0.232 4.087 4.320 -0.002 0.000 0.210 219 K C 1.731 178.349 176.600 0.029 0.000 1.048 219 K CA 1.900 58.216 56.287 0.049 0.000 0.926 219 K CB -0.118 32.405 32.500 0.038 0.000 0.714 219 K HN 0.503 nan 8.250 nan 0.000 0.448 220 K N -1.338 119.056 120.400 -0.010 0.000 2.366 220 K HA -0.108 4.211 4.320 -0.002 0.000 0.198 220 K C 1.009 177.463 176.600 -0.244 0.000 1.044 220 K CA 1.527 57.733 56.287 -0.136 0.000 0.973 220 K CB -0.178 32.193 32.500 -0.216 0.000 0.767 220 K HN 0.405 nan 8.250 nan 0.000 0.475 221 H N 1.115 120.198 119.070 0.022 0.000 2.681 221 H HA 0.079 4.634 4.556 -0.001 0.000 0.268 221 H C 0.297 175.638 175.328 0.020 0.000 0.967 221 H CA -0.148 55.911 56.048 0.019 0.000 1.233 221 H CB 0.396 30.164 29.762 0.010 0.000 1.445 221 H HN 0.300 nan 8.280 nan 0.000 0.494 222 Q N 2.068 121.940 119.800 0.121 0.000 2.332 222 Q HA 0.121 4.460 4.340 -0.002 0.000 0.263 222 Q C -0.517 175.540 176.000 0.097 0.000 0.979 222 Q CA -0.093 55.755 55.803 0.075 0.000 0.885 222 Q CB 1.244 30.009 28.738 0.045 0.000 1.218 222 Q HN 0.185 nan 8.270 nan 0.000 0.405 223 K N 2.010 122.473 120.400 0.105 0.000 2.319 223 K HA 0.071 4.391 4.320 -0.002 0.000 0.265 223 K C -0.251 176.554 176.600 0.343 0.000 1.000 223 K CA 0.141 56.546 56.287 0.198 0.000 0.943 223 K CB 0.537 33.168 32.500 0.218 0.000 0.950 223 K HN 0.578 nan 8.250 nan 0.000 0.485 224 E N 2.107 122.472 120.200 0.274 0.000 2.214 224 E HA 0.230 4.579 4.350 -0.002 0.000 0.274 224 E C -2.345 174.243 176.600 -0.020 0.000 0.977 224 E CA -2.202 54.306 56.400 0.180 0.000 0.827 224 E CB 1.237 30.983 29.700 0.076 0.000 1.130 224 E HN 0.297 nan 8.360 nan 0.000 0.394 225 P HA 0.040 nan 4.420 nan 0.000 0.268 225 P C -2.404 174.639 177.300 -0.428 0.000 1.208 225 P CA -0.814 61.761 63.100 -0.874 0.000 0.777 225 P CB -0.202 31.075 31.700 -0.705 0.000 0.875 226 P HA 0.240 nan 4.420 nan 0.000 0.279 226 P C -1.082 176.019 177.300 -0.333 0.000 1.239 226 P CA -0.118 62.577 63.100 -0.676 0.000 0.789 226 P CB 0.397 31.663 31.700 -0.725 0.000 0.933 227 F N 1.854 121.835 119.950 0.052 0.000 2.411 227 F HA 0.207 4.733 4.527 -0.001 0.000 0.350 227 F C 0.608 176.549 175.800 0.234 0.000 1.114 227 F CA -0.950 57.158 58.000 0.179 0.000 1.135 227 F CB 0.383 39.563 39.000 0.300 0.000 1.120 227 F HN -0.005 nan 8.300 nan 0.000 0.495 228 L N 3.458 124.934 121.223 0.421 0.000 2.325 228 L HA 0.158 4.497 4.340 -0.002 0.000 0.284 228 L C -0.817 176.318 176.870 0.441 0.000 1.089 228 L CA -0.423 54.628 54.840 0.352 0.000 0.836 228 L CB -0.320 41.879 42.059 0.235 0.000 1.184 228 L HN 0.854 nan 8.230 nan 0.000 0.444 229 W N 7.046 128.478 121.300 0.218 0.000 2.968 229 W HA 0.441 5.101 4.660 -0.000 0.000 0.337 229 W C 0.254 176.864 176.519 0.153 0.000 1.060 229 W CA -1.019 56.415 57.345 0.148 0.000 1.240 229 W CB 1.161 30.653 29.460 0.054 0.000 1.370 229 W HN 0.481 nan 8.180 nan 0.000 0.459 230 M N 5.716 124.950 119.600 -0.610 0.000 2.503 230 M HA -0.157 4.322 4.480 -0.002 0.000 0.199 230 M C 1.072 177.088 176.300 -0.473 0.000 0.466 230 M CA 2.042 56.887 55.300 -0.759 0.000 0.510 230 M CB -1.208 30.473 32.600 -1.530 0.000 1.858 230 M HN 1.663 nan 8.290 nan 0.000 0.799 231 G N -2.127 106.499 108.800 -0.291 0.000 2.157 231 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 231 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 231 G C -0.241 174.687 174.900 0.047 0.000 0.979 231 G CA 0.219 45.172 45.100 -0.245 0.000 0.650 231 G HN 0.716 nan 8.290 nan 0.000 0.529 232 Y N -0.207 120.290 120.300 0.327 0.000 2.567 232 Y HA 0.707 5.256 4.550 -0.001 0.000 0.333 232 Y C 0.439 176.548 175.900 0.348 0.000 1.106 232 Y CA -1.239 57.096 58.100 0.391 0.000 1.157 232 Y CB 1.486 40.174 38.460 0.379 0.000 1.277 232 Y HN 0.131 nan 8.280 nan 0.000 0.490 233 E N 2.205 122.729 120.200 0.539 0.000 2.182 233 E HA 0.516 4.865 4.350 -0.002 0.000 0.258 233 E C -2.035 174.791 176.600 0.377 0.000 0.879 233 E CA -0.442 56.180 56.400 0.370 0.000 0.754 233 E CB 0.650 30.529 29.700 0.298 0.000 1.162 233 E HN 0.620 nan 8.360 nan 0.000 0.419 234 L N 4.871 126.255 121.223 0.268 0.000 2.319 234 L HA 0.443 4.782 4.340 -0.002 0.000 0.281 234 L C -0.595 176.296 176.870 0.034 0.000 1.005 234 L CA -0.787 54.226 54.840 0.288 0.000 0.828 234 L CB 1.126 43.371 42.059 0.311 0.000 1.227 234 L HN 0.600 nan 8.230 nan 0.000 0.415 235 H N 3.098 122.276 119.070 0.180 0.000 2.508 235 H HA 0.301 4.856 4.556 -0.002 0.000 0.344 235 H C -1.610 173.846 175.328 0.213 0.000 1.192 235 H CA -1.789 54.310 56.048 0.086 0.000 1.290 235 H CB 0.699 30.492 29.762 0.051 0.000 1.571 235 H HN 0.327 nan 8.280 nan 0.000 0.555 236 P HA -0.107 nan 4.420 nan 0.000 0.230 236 P C 0.308 177.760 177.300 0.254 0.000 1.158 236 P CA 1.274 64.463 63.100 0.148 0.000 0.769 236 P CB 0.562 32.300 31.700 0.063 0.000 0.807 237 D N -0.212 120.400 120.400 0.353 0.000 2.431 237 D HA 0.023 4.662 4.640 -0.002 0.000 0.227 237 D C 0.651 177.115 176.300 0.274 0.000 1.030 237 D CA 0.545 54.710 54.000 0.276 0.000 0.897 237 D CB 0.471 41.321 40.800 0.083 0.000 1.058 237 D HN 0.161 nan 8.370 nan 0.000 0.500 238 K N -1.026 119.495 120.400 0.202 0.000 2.499 238 K HA 0.400 4.719 4.320 -0.002 0.000 0.277 238 K C -1.299 175.323 176.600 0.037 0.000 1.025 238 K CA -1.126 55.086 56.287 -0.125 0.000 0.900 238 K CB 1.471 33.779 32.500 -0.320 0.000 1.494 238 K HN 0.126 nan 8.250 nan 0.000 0.442 239 W N 0.206 121.370 121.300 -0.227 0.000 3.031 239 W HA 0.707 5.364 4.660 -0.004 0.000 0.337 239 W C -1.754 174.802 176.519 0.062 0.000 1.187 239 W CA -0.870 56.466 57.345 -0.014 0.000 1.166 239 W CB 1.572 30.971 29.460 -0.102 0.000 1.437 239 W HN 0.772 nan 8.180 nan 0.000 0.551 240 T N 0.529 115.229 114.554 0.243 0.000 2.762 240 T HA 0.491 4.840 4.350 -0.002 0.000 0.301 240 T C -0.736 174.239 174.700 0.459 0.000 1.299 240 T CA -0.280 61.825 62.100 0.008 0.000 1.005 240 T CB 1.127 69.989 68.868 -0.009 0.000 1.377 240 T HN 0.821 nan 8.240 nan 0.000 0.504 241 V N 1.168 121.297 119.914 0.358 0.000 3.003 241 V HA 0.551 4.670 4.120 -0.002 0.000 0.305 241 V C 0.512 176.822 176.094 0.360 0.000 1.078 241 V CA -0.674 61.882 62.300 0.426 0.000 1.083 241 V CB 0.383 32.382 31.823 0.294 0.000 1.039 241 V HN 0.945 nan 8.190 nan 0.000 0.481 242 Q N 1.987 121.995 119.800 0.346 0.000 2.432 242 Q HA 0.233 4.572 4.340 -0.002 0.000 0.264 242 Q C -2.216 173.899 176.000 0.191 0.000 1.035 242 Q CA -1.297 54.647 55.803 0.236 0.000 0.908 242 Q CB 0.028 28.866 28.738 0.167 0.000 1.280 242 Q HN 0.621 nan 8.270 nan 0.000 0.455 243 P HA -0.111 nan 4.420 nan 0.000 0.257 243 P C -0.981 176.366 177.300 0.078 0.000 1.162 243 P CA 1.082 64.245 63.100 0.104 0.000 0.762 243 P CB 0.146 31.894 31.700 0.079 0.000 0.753 244 I N 3.963 124.566 120.570 0.056 0.000 2.355 244 I HA 0.249 4.418 4.170 -0.002 0.000 0.288 244 I C -0.067 176.046 176.117 -0.006 0.000 0.999 244 I CA -0.667 60.646 61.300 0.022 0.000 1.163 244 I CB 1.740 39.742 38.000 0.004 0.000 1.316 244 I HN 0.052 nan 8.210 nan 0.000 0.454 245 V N 8.506 128.425 119.914 0.008 0.000 2.350 245 V HA 0.453 4.572 4.120 -0.002 0.000 0.285 245 V C -0.315 175.795 176.094 0.027 0.000 1.014 245 V CA -0.508 61.798 62.300 0.010 0.000 0.831 245 V CB 1.293 33.124 31.823 0.013 0.000 1.000 245 V HN 0.488 nan 8.190 nan 0.000 0.433 246 L N 9.744 130.988 121.223 0.034 0.000 2.315 246 L HA 0.451 4.790 4.340 -0.002 0.000 0.283 246 L C -1.791 175.149 176.870 0.116 0.000 1.089 246 L CA -1.541 53.352 54.840 0.089 0.000 0.833 246 L CB 0.683 42.785 42.059 0.072 0.000 1.170 246 L HN 0.479 nan 8.230 nan 0.000 0.442 247 P HA 0.053 nan 4.420 nan 0.000 0.271 247 P C -0.894 176.461 177.300 0.091 0.000 1.216 247 P CA -0.334 62.794 63.100 0.046 0.000 0.776 247 P CB 0.582 32.242 31.700 -0.066 0.000 0.881 248 E N 3.100 123.312 120.200 0.020 0.000 2.014 248 E HA 0.309 4.658 4.350 -0.002 0.000 0.275 248 E C -0.499 176.046 176.600 -0.093 0.000 0.997 248 E CA -0.779 55.648 56.400 0.045 0.000 0.804 248 E CB 0.792 30.520 29.700 0.046 0.000 1.090 248 E HN 0.383 nan 8.360 nan 0.000 0.401 249 K N 2.727 123.001 120.400 -0.210 0.000 2.267 249 K HA 0.238 4.557 4.320 -0.002 0.000 0.246 249 K C -0.315 176.139 176.600 -0.245 0.000 0.954 249 K CA -0.928 55.096 56.287 -0.437 0.000 0.824 249 K CB 1.636 33.499 32.500 -1.062 0.000 1.167 249 K HN 0.218 nan 8.250 nan 0.000 0.431 250 D N 0.540 120.825 120.400 -0.191 0.000 2.162 250 D HA -0.023 4.616 4.640 -0.002 0.000 0.203 250 D C -0.110 176.156 176.300 -0.058 0.000 0.967 250 D CA 1.163 55.119 54.000 -0.073 0.000 0.840 250 D CB 0.338 41.103 40.800 -0.058 0.000 0.972 250 D HN 0.294 nan 8.370 nan 0.000 0.482 251 S N -0.246 115.350 115.700 -0.174 0.000 2.532 251 S HA 0.424 4.893 4.470 -0.002 0.000 0.299 251 S C -1.148 173.316 174.600 -0.227 0.000 1.105 251 S CA -0.788 57.356 58.200 -0.093 0.000 1.018 251 S CB 1.385 64.547 63.200 -0.062 0.000 1.021 251 S HN 0.096 nan 8.310 nan 0.000 0.483 252 W N 2.491 123.784 121.300 -0.012 0.000 2.329 252 W HA 0.441 5.099 4.660 -0.002 0.000 0.312 252 W C 0.780 177.292 176.519 -0.012 0.000 1.054 252 W CA -0.579 56.758 57.345 -0.013 0.000 1.245 252 W CB 1.069 30.521 29.460 -0.013 0.000 1.255 252 W HN 0.662 nan 8.180 nan 0.000 0.436 253 T N -1.304 113.344 114.554 0.156 0.000 2.899 253 T HA 0.212 4.561 4.350 -0.002 0.000 0.284 253 T C 1.014 175.790 174.700 0.127 0.000 1.004 253 T CA -0.780 61.381 62.100 0.101 0.000 1.043 253 T CB 1.384 70.274 68.868 0.037 0.000 1.013 253 T HN 0.211 nan 8.240 nan 0.000 0.518 254 V N 1.849 121.810 119.914 0.079 0.000 2.278 254 V HA -0.244 3.875 4.120 -0.002 0.000 0.251 254 V C 2.878 179.010 176.094 0.064 0.000 1.062 254 V CA 2.543 64.880 62.300 0.062 0.000 1.038 254 V CB -1.357 30.488 31.823 0.036 0.000 0.646 254 V HN 1.012 nan 8.190 nan 0.000 0.447 255 N N 0.383 119.115 118.700 0.052 0.000 2.104 255 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 255 N C 1.500 177.053 175.510 0.073 0.000 1.024 255 N CA 1.942 55.018 53.050 0.043 0.000 0.853 255 N CB -0.306 38.194 38.487 0.021 0.000 1.008 255 N HN 0.496 nan 8.380 nan 0.000 0.424 256 D N -0.244 120.225 120.400 0.115 0.000 2.144 256 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 256 D C 1.959 178.447 176.300 0.313 0.000 0.978 256 D CA 0.765 54.887 54.000 0.204 0.000 0.833 256 D CB -0.085 40.837 40.800 0.203 0.000 0.961 256 D HN 0.443 nan 8.370 nan 0.000 0.470 257 I N 0.738 121.456 120.570 0.246 0.000 2.286 257 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 257 I C 2.476 178.623 176.117 0.051 0.000 1.104 257 I CA 0.728 62.095 61.300 0.111 0.000 1.397 257 I CB -0.197 37.827 38.000 0.040 0.000 1.072 257 I HN -0.091 nan 8.210 nan 0.000 0.417 258 Q N 0.989 120.821 119.800 0.053 0.000 2.096 258 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 258 Q C 2.182 178.200 176.000 0.030 0.000 0.982 258 Q CA 1.681 57.501 55.803 0.029 0.000 0.850 258 Q CB -0.098 28.654 28.738 0.023 0.000 0.901 258 Q HN 0.448 nan 8.270 nan 0.000 0.422 259 K N 0.395 120.824 120.400 0.049 0.000 2.148 259 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 259 K C 2.029 178.662 176.600 0.055 0.000 1.050 259 K CA 0.597 56.910 56.287 0.043 0.000 0.942 259 K CB -0.045 32.483 32.500 0.047 0.000 0.724 259 K HN 0.164 nan 8.250 nan 0.000 0.446 260 L N 0.743 122.016 121.223 0.084 0.000 1.994 260 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 260 L C 2.094 178.968 176.870 0.007 0.000 1.071 260 L CA 1.342 56.215 54.840 0.055 0.000 0.745 260 L CB -0.221 41.839 42.059 0.000 0.000 0.892 260 L HN 0.019 nan 8.230 nan 0.000 0.431 261 V N 0.077 119.988 119.914 -0.006 0.000 2.332 261 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 261 V C 2.640 178.749 176.094 0.024 0.000 1.055 261 V CA 1.909 64.206 62.300 -0.006 0.000 1.038 261 V CB -1.388 30.427 31.823 -0.012 0.000 0.651 261 V HN 0.662 nan 8.190 nan 0.000 0.450 262 G N -0.294 108.523 108.800 0.028 0.000 2.446 262 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 262 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 262 G C 1.670 176.617 174.900 0.078 0.000 1.168 262 G CA 1.009 46.133 45.100 0.040 0.000 0.771 262 G HN 0.481 nan 8.290 nan 0.000 0.551 263 K N -0.151 120.285 120.400 0.059 0.000 2.026 263 K HA 0.072 4.391 4.320 -0.002 0.000 0.208 263 K C 2.568 179.234 176.600 0.110 0.000 1.048 263 K CA 0.856 57.195 56.287 0.086 0.000 0.929 263 K CB -0.324 32.204 32.500 0.047 0.000 0.713 263 K HN 0.260 nan 8.250 nan 0.000 0.439 264 L N 1.233 122.488 121.223 0.055 0.000 2.046 264 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 264 L C 2.074 178.983 176.870 0.065 0.000 1.077 264 L CA 0.955 55.812 54.840 0.028 0.000 0.747 264 L CB -0.570 41.483 42.059 -0.010 0.000 0.896 264 L HN 0.213 nan 8.230 nan 0.000 0.432 265 N N -0.489 118.266 118.700 0.091 0.000 2.104 265 N HA -0.259 4.480 4.740 -0.002 0.000 0.190 265 N C 1.523 177.140 175.510 0.178 0.000 1.024 265 N CA 1.385 54.505 53.050 0.116 0.000 0.853 265 N CB -0.367 38.191 38.487 0.119 0.000 1.008 265 N HN 0.487 nan 8.380 nan 0.000 0.424 266 W N 1.765 123.076 121.300 0.017 0.000 2.381 266 W HA -0.099 4.560 4.660 -0.002 0.000 0.301 266 W C 1.985 178.555 176.519 0.086 0.000 1.205 266 W CA 1.544 58.904 57.345 0.026 0.000 1.285 266 W CB -0.133 29.309 29.460 -0.030 0.000 1.133 266 W HN 0.059 nan 8.180 nan 0.000 0.521 267 A N 0.672 123.577 122.820 0.141 0.000 1.972 267 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 267 A C 1.943 179.602 177.584 0.125 0.000 1.169 267 A CA 2.285 54.386 52.037 0.107 0.000 0.635 267 A CB -1.271 17.725 19.000 -0.006 0.000 0.810 267 A HN 0.374 nan 8.150 nan 0.000 0.446 268 S N -0.555 115.182 115.700 0.062 0.000 2.537 268 S HA -0.188 4.281 4.470 -0.002 0.000 0.240 268 S C 1.614 176.219 174.600 0.008 0.000 0.981 268 S CA 1.211 59.434 58.200 0.038 0.000 0.948 268 S CB -0.490 62.720 63.200 0.016 0.000 0.759 268 S HN 0.699 nan 8.310 nan 0.000 0.531 269 Q N -0.597 119.216 119.800 0.022 0.000 2.297 269 Q HA 0.166 4.505 4.340 -0.002 0.000 0.204 269 Q C 1.424 177.526 176.000 0.169 0.000 0.962 269 Q CA 1.096 56.962 55.803 0.105 0.000 0.879 269 Q CB -0.014 28.809 28.738 0.141 0.000 0.947 269 Q HN 0.655 nan 8.270 nan 0.000 0.462 270 I N -2.453 118.145 120.570 0.046 0.000 5.046 270 I HA 0.050 4.219 4.170 -0.002 0.000 0.341 270 I C -0.876 175.077 176.117 -0.274 0.000 1.257 270 I CA -0.084 61.113 61.300 -0.172 0.000 1.421 270 I CB 0.913 38.609 38.000 -0.507 0.000 1.495 270 I HN -0.123 nan 8.210 nan 0.000 0.518 271 Y N 4.154 124.393 120.300 -0.102 0.000 2.452 271 Y HA 0.450 5.000 4.550 -0.000 0.000 0.348 271 Y C -2.112 173.739 175.900 -0.082 0.000 0.985 271 Y CA -2.436 55.610 58.100 -0.089 0.000 1.214 271 Y CB 0.084 38.506 38.460 -0.063 0.000 1.136 271 Y HN 0.050 nan 8.280 nan 0.000 0.523 272 P HA 0.161 nan 4.420 nan 0.000 0.275 272 P C 0.744 178.046 177.300 0.004 0.000 1.227 272 P CA 0.482 63.570 63.100 -0.020 0.000 0.781 272 P CB 1.055 32.727 31.700 -0.048 0.000 0.906 273 G N 2.334 111.128 108.800 -0.010 0.000 2.179 273 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 273 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 273 G C 0.261 175.156 174.900 -0.008 0.000 0.977 273 G CA -0.544 44.550 45.100 -0.010 0.000 0.641 273 G HN 0.476 nan 8.290 nan 0.000 0.533 274 I N 1.030 121.602 120.570 0.002 0.000 2.826 274 I HA 0.098 4.267 4.170 -0.002 0.000 0.295 274 I C 0.875 176.983 176.117 -0.015 0.000 1.213 274 I CA 1.090 62.386 61.300 -0.005 0.000 1.436 274 I CB 0.263 38.267 38.000 0.007 0.000 1.348 274 I HN 0.185 nan 8.210 nan 0.000 0.570 275 K N 4.845 125.227 120.400 -0.029 0.000 2.259 275 K HA 0.541 4.860 4.320 -0.002 0.000 0.249 275 K C 0.135 176.710 176.600 -0.043 0.000 0.942 275 K CA -0.606 55.660 56.287 -0.035 0.000 0.816 275 K CB 2.940 35.413 32.500 -0.046 0.000 1.155 275 K HN 0.318 nan 8.250 nan 0.000 0.428 276 V N 1.826 121.716 119.914 -0.040 0.000 3.380 276 V HA 0.008 4.127 4.120 -0.002 0.000 0.277 276 V C 1.796 177.860 176.094 -0.051 0.000 1.590 276 V CA 0.249 62.522 62.300 -0.044 0.000 1.019 276 V CB 0.336 32.145 31.823 -0.024 0.000 0.828 276 V HN 0.747 nan 8.190 nan 0.000 0.427 277 R N 0.327 120.798 120.500 -0.049 0.000 2.094 277 R HA -0.217 4.122 4.340 -0.002 0.000 0.239 277 R C 2.104 178.370 176.300 -0.056 0.000 1.137 277 R CA 2.266 58.336 56.100 -0.050 0.000 0.943 277 R CB -0.039 30.231 30.300 -0.051 0.000 0.850 277 R HN 0.410 nan 8.270 nan 0.000 0.433 278 Q N 0.160 119.921 119.800 -0.066 0.000 2.119 278 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 278 Q C 2.133 178.083 176.000 -0.083 0.000 0.972 278 Q CA 0.837 56.598 55.803 -0.071 0.000 0.847 278 Q CB -0.164 28.528 28.738 -0.076 0.000 0.903 278 Q HN 0.332 nan 8.270 nan 0.000 0.433 279 L N -0.088 121.076 121.223 -0.099 0.000 2.083 279 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 279 L C 2.420 179.240 176.870 -0.083 0.000 1.083 279 L CA 1.122 55.891 54.840 -0.119 0.000 0.752 279 L CB -1.430 40.543 42.059 -0.145 0.000 0.899 279 L HN 0.261 nan 8.230 nan 0.000 0.433 280 C N -0.405 118.858 119.300 -0.062 0.000 2.440 280 C HA -0.130 4.329 4.460 -0.002 0.000 0.278 280 C C 2.683 177.650 174.990 -0.038 0.000 1.295 280 C CA 0.290 59.282 59.018 -0.043 0.000 1.738 280 C CB -0.510 27.208 27.740 -0.036 0.000 1.987 280 C HN 0.466 nan 8.230 nan 0.000 0.492 281 K N 0.692 121.066 120.400 -0.043 0.000 2.211 281 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 281 K C 1.538 178.119 176.600 -0.033 0.000 1.047 281 K CA 1.103 57.368 56.287 -0.036 0.000 0.935 281 K CB -0.220 32.256 32.500 -0.039 0.000 0.728 281 K HN 0.537 nan 8.250 nan 0.000 0.452 282 L N 0.471 121.670 121.223 -0.040 0.000 2.376 282 L HA -0.080 4.259 4.340 -0.002 0.000 0.219 282 L C 1.525 178.383 176.870 -0.019 0.000 1.133 282 L CA 0.614 55.434 54.840 -0.033 0.000 0.816 282 L CB -0.117 41.913 42.059 -0.048 0.000 0.933 282 L HN 0.139 nan 8.230 nan 0.000 0.449 283 L N 0.228 121.439 121.223 -0.019 0.000 2.700 283 L HA 0.118 4.457 4.340 -0.002 0.000 0.234 283 L C 0.728 177.593 176.870 -0.008 0.000 1.156 283 L CA -0.366 54.468 54.840 -0.009 0.000 0.946 283 L CB -0.140 41.914 42.059 -0.009 0.000 1.216 283 L HN 0.228 nan 8.230 nan 0.000 0.493 284 R N 0.083 120.577 120.500 -0.010 0.000 2.265 284 R HA 0.497 4.836 4.340 -0.002 0.000 0.314 284 R C 0.884 177.181 176.300 -0.005 0.000 1.053 284 R CA 0.287 56.382 56.100 -0.008 0.000 0.931 284 R CB 0.617 30.910 30.300 -0.011 0.000 1.024 284 R HN 0.113 nan 8.270 nan 0.000 0.457 285 G N 1.968 110.767 108.800 -0.003 0.000 2.258 285 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.274 285 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.274 285 G C 0.270 175.171 174.900 0.000 0.000 1.021 285 G CA 0.875 45.974 45.100 -0.001 0.000 0.798 285 G HN 0.915 nan 8.290 nan 0.000 0.507 286 T N -0.858 113.696 114.554 0.001 0.000 2.860 286 T HA 0.487 4.836 4.350 -0.002 0.000 0.299 286 T C 1.454 176.157 174.700 0.005 0.000 1.045 286 T CA 0.479 62.581 62.100 0.004 0.000 1.071 286 T CB 0.458 69.329 68.868 0.006 0.000 0.985 286 T HN 0.402 nan 8.240 nan 0.000 0.537 287 K N 1.263 121.667 120.400 0.007 0.000 2.948 287 K HA 0.638 4.957 4.320 -0.002 0.000 0.323 287 K C 0.582 177.186 176.600 0.007 0.000 1.015 287 K CA -0.067 56.224 56.287 0.007 0.000 1.117 287 K CB -0.331 32.173 32.500 0.007 0.000 1.264 287 K HN 0.744 nan 8.250 nan 0.000 0.486 288 A N 0.232 123.055 122.820 0.006 0.000 2.366 288 A HA 0.123 4.442 4.320 -0.002 0.000 0.250 288 A C 1.077 178.666 177.584 0.009 0.000 1.099 288 A CA 0.028 52.068 52.037 0.006 0.000 0.794 288 A CB -0.419 18.583 19.000 0.003 0.000 1.056 288 A HN 0.581 nan 8.150 nan 0.000 0.499 289 L N 0.161 121.388 121.223 0.007 0.000 2.275 289 L HA -0.120 4.219 4.340 -0.002 0.000 0.215 289 L C 2.526 179.403 176.870 0.013 0.000 1.119 289 L CA 1.778 56.624 54.840 0.011 0.000 0.790 289 L CB -0.632 41.430 42.059 0.006 0.000 0.919 289 L HN 0.954 nan 8.230 nan 0.000 0.443 290 T N -3.672 110.886 114.554 0.007 0.000 3.100 290 T HA -0.024 4.325 4.350 -0.002 0.000 0.253 290 T C 0.724 175.429 174.700 0.009 0.000 1.118 290 T CA -0.234 61.868 62.100 0.004 0.000 1.058 290 T CB -0.208 68.658 68.868 -0.002 0.000 0.953 290 T HN 0.170 nan 8.240 nan 0.000 0.515 291 E N 1.902 122.110 120.200 0.015 0.000 2.324 291 E HA 0.289 4.638 4.350 -0.002 0.000 0.271 291 E C -0.628 175.991 176.600 0.031 0.000 1.028 291 E CA -0.392 56.019 56.400 0.018 0.000 0.890 291 E CB 0.662 30.372 29.700 0.017 0.000 1.004 291 E HN 0.127 nan 8.360 nan 0.000 0.431 292 V N 6.617 126.549 119.914 0.031 0.000 2.508 292 V HA 0.125 4.244 4.120 -0.002 0.000 0.281 292 V C 0.119 176.246 176.094 0.056 0.000 1.041 292 V CA -0.352 61.977 62.300 0.049 0.000 1.016 292 V CB 0.581 32.426 31.823 0.036 0.000 0.984 292 V HN 0.641 nan 8.190 nan 0.000 0.478 293 I N 7.458 128.078 120.570 0.083 0.000 2.330 293 I HA 0.381 4.551 4.170 -0.002 0.000 0.289 293 I C -2.275 173.890 176.117 0.080 0.000 1.001 293 I CA -2.692 58.648 61.300 0.066 0.000 1.193 293 I CB 1.326 39.357 38.000 0.052 0.000 1.345 293 I HN 0.410 nan 8.210 nan 0.000 0.461 294 P HA 0.181 nan 4.420 nan 0.000 0.267 294 P C -0.244 177.072 177.300 0.026 0.000 1.205 294 P CA -0.245 62.886 63.100 0.051 0.000 0.765 294 P CB 0.517 32.235 31.700 0.031 0.000 0.828 295 L N 3.092 124.330 121.223 0.026 0.000 2.433 295 L HA 0.080 4.419 4.340 -0.002 0.000 0.275 295 L C 1.055 177.905 176.870 -0.034 0.000 1.128 295 L CA 0.055 54.873 54.840 -0.038 0.000 0.875 295 L CB -0.188 41.825 42.059 -0.077 0.000 1.171 295 L HN 0.381 nan 8.230 nan 0.000 0.463 296 T N 2.601 117.127 114.554 -0.047 0.000 2.937 296 T HA -0.082 4.267 4.350 -0.002 0.000 0.316 296 T C 1.316 175.989 174.700 -0.046 0.000 1.079 296 T CA -0.140 61.936 62.100 -0.041 0.000 1.131 296 T CB 0.814 69.655 68.868 -0.045 0.000 1.000 296 T HN 0.611 nan 8.240 nan 0.000 0.549 297 E N 1.878 122.057 120.200 -0.034 0.000 2.118 297 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 297 E C 1.793 178.367 176.600 -0.043 0.000 0.992 297 E CA 1.483 57.863 56.400 -0.033 0.000 0.804 297 E CB 0.153 29.839 29.700 -0.025 0.000 0.741 297 E HN 0.605 nan 8.360 nan 0.000 0.458 298 E N 0.243 120.415 120.200 -0.047 0.000 2.106 298 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 298 E C 1.837 178.396 176.600 -0.069 0.000 0.984 298 E CA 1.122 57.490 56.400 -0.053 0.000 0.806 298 E CB -0.269 29.401 29.700 -0.051 0.000 0.750 298 E HN 0.281 nan 8.360 nan 0.000 0.458 299 A N 1.175 123.946 122.820 -0.081 0.000 1.930 299 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 299 A C 1.947 179.452 177.584 -0.131 0.000 1.175 299 A CA 1.198 53.166 52.037 -0.114 0.000 0.627 299 A CB -0.275 18.646 19.000 -0.132 0.000 0.815 299 A HN 0.072 nan 8.150 nan 0.000 0.443 300 E N 0.139 120.277 120.200 -0.103 0.000 2.051 300 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 300 E C 2.039 178.595 176.600 -0.072 0.000 0.991 300 E CA 1.200 57.548 56.400 -0.087 0.000 0.799 300 E CB -0.420 29.250 29.700 -0.050 0.000 0.748 300 E HN 0.677 nan 8.360 nan 0.000 0.449 301 L N 0.748 121.934 121.223 -0.062 0.000 2.093 301 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 301 L C 2.647 179.480 176.870 -0.061 0.000 1.085 301 L CA 1.202 56.010 54.840 -0.052 0.000 0.755 301 L CB -0.347 41.685 42.059 -0.046 0.000 0.904 301 L HN 0.132 nan 8.230 nan 0.000 0.435 302 E N 0.542 120.697 120.200 -0.075 0.000 2.077 302 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 302 E C 2.378 178.924 176.600 -0.090 0.000 0.989 302 E CA 0.982 57.334 56.400 -0.080 0.000 0.800 302 E CB -0.012 29.635 29.700 -0.089 0.000 0.746 302 E HN 0.424 nan 8.360 nan 0.000 0.452 303 L N 0.266 121.420 121.223 -0.115 0.000 2.017 303 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 303 L C 2.512 179.337 176.870 -0.076 0.000 1.073 303 L CA 1.381 56.145 54.840 -0.125 0.000 0.745 303 L CB -0.404 41.547 42.059 -0.181 0.000 0.894 303 L HN 0.262 nan 8.230 nan 0.000 0.432 304 A N -0.452 122.333 122.820 -0.059 0.000 1.902 304 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 304 A C 2.027 179.589 177.584 -0.037 0.000 1.181 304 A CA 1.839 53.854 52.037 -0.037 0.000 0.623 304 A CB -0.514 18.469 19.000 -0.030 0.000 0.818 304 A HN 0.537 nan 8.150 nan 0.000 0.443 305 E N -0.193 119.981 120.200 -0.043 0.000 2.077 305 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 305 E C 1.785 178.361 176.600 -0.040 0.000 0.989 305 E CA 1.097 57.474 56.400 -0.040 0.000 0.800 305 E CB -0.170 29.505 29.700 -0.043 0.000 0.746 305 E HN 0.549 nan 8.360 nan 0.000 0.452 306 N N 0.771 119.440 118.700 -0.052 0.000 2.142 306 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 306 N C 1.709 177.182 175.510 -0.062 0.000 1.023 306 N CA 0.912 53.926 53.050 -0.059 0.000 0.852 306 N CB -0.165 38.279 38.487 -0.072 0.000 0.998 306 N HN 0.156 nan 8.380 nan 0.000 0.424 307 R N 0.763 121.233 120.500 -0.050 0.000 2.091 307 R HA -0.128 4.211 4.340 -0.002 0.000 0.238 307 R C 1.980 178.261 176.300 -0.032 0.000 1.136 307 R CA 1.156 57.233 56.100 -0.039 0.000 0.959 307 R CB -0.243 30.046 30.300 -0.018 0.000 0.856 307 R HN 0.260 nan 8.270 nan 0.000 0.437 308 E N 1.203 121.388 120.200 -0.025 0.000 2.077 308 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 308 E C 1.797 178.393 176.600 -0.006 0.000 0.989 308 E CA 1.161 57.552 56.400 -0.015 0.000 0.800 308 E CB -0.117 29.573 29.700 -0.016 0.000 0.746 308 E HN 0.281 nan 8.360 nan 0.000 0.452 309 I N -0.064 120.500 120.570 -0.009 0.000 2.226 309 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 309 I C 1.916 178.061 176.117 0.047 0.000 1.100 309 I CA 0.921 62.237 61.300 0.026 0.000 1.374 309 I CB -0.097 37.917 38.000 0.022 0.000 1.057 309 I HN 0.143 nan 8.210 nan 0.000 0.413 310 L N 0.067 121.243 121.223 -0.078 0.000 2.599 310 L HA -0.053 4.286 4.340 -0.002 0.000 0.230 310 L C 2.177 179.014 176.870 -0.056 0.000 1.141 310 L CA 0.194 54.904 54.840 -0.217 0.000 0.877 310 L CB -0.301 41.558 42.059 -0.333 0.000 1.009 310 L HN 0.074 nan 8.230 nan 0.000 0.447 311 K N 1.516 121.915 120.400 -0.002 0.000 2.020 311 K HA -0.157 4.162 4.320 -0.002 0.000 0.212 311 K C 0.602 177.227 176.600 0.043 0.000 1.050 311 K CA 1.184 57.479 56.287 0.014 0.000 0.929 311 K CB -0.032 32.474 32.500 0.011 0.000 0.714 311 K HN 0.491 nan 8.250 nan 0.000 0.443 312 E N 0.389 120.633 120.200 0.074 0.000 2.191 312 E HA 0.344 4.693 4.350 -0.002 0.000 0.278 312 E C -2.536 174.158 176.600 0.157 0.000 0.972 312 E CA -2.612 53.837 56.400 0.081 0.000 0.804 312 E CB 1.118 30.843 29.700 0.043 0.000 1.110 312 E HN -0.126 nan 8.360 nan 0.000 0.394 313 P HA 0.020 nan 4.420 nan 0.000 0.268 313 P C -1.019 176.287 177.300 0.010 0.000 1.205 313 P CA -0.223 62.967 63.100 0.150 0.000 0.771 313 P CB 0.671 32.427 31.700 0.093 0.000 0.858 314 V N 3.749 123.550 119.914 -0.189 0.000 2.709 314 V HA 0.384 4.503 4.120 -0.002 0.000 0.308 314 V C -0.009 175.805 176.094 -0.467 0.000 1.062 314 V CA -0.592 61.428 62.300 -0.467 0.000 0.901 314 V CB 1.740 33.059 31.823 -0.842 0.000 1.003 314 V HN 0.728 nan 8.190 nan 0.000 0.425 315 H N 1.955 120.762 119.070 -0.439 0.000 2.621 315 H HA 0.808 5.363 4.556 -0.000 0.000 0.360 315 H C -0.277 174.683 175.328 -0.614 0.000 1.163 315 H CA -0.629 55.110 56.048 -0.515 0.000 1.194 315 H CB 2.470 32.011 29.762 -0.369 0.000 1.649 315 H HN 0.746 nan 8.280 nan 0.000 0.532 316 G N 0.808 109.079 108.800 -0.883 0.000 2.434 316 G HA2 0.472 4.431 3.960 -0.002 0.000 0.330 316 G HA3 0.472 4.431 3.960 -0.002 0.000 0.330 316 G C 0.031 174.720 174.900 -0.351 0.000 1.155 316 G CA -0.311 44.328 45.100 -0.768 0.000 0.917 316 G HN 0.711 nan 8.290 nan 0.000 0.493 317 V N -1.149 118.729 119.914 -0.061 0.000 3.234 317 V HA 0.680 4.799 4.120 -0.002 0.000 0.317 317 V C -0.367 175.799 176.094 0.119 0.000 1.081 317 V CA -1.299 61.016 62.300 0.024 0.000 1.037 317 V CB 0.906 32.777 31.823 0.081 0.000 1.148 317 V HN 0.560 nan 8.190 nan 0.000 0.453 318 Y N -0.184 120.301 120.300 0.308 0.000 2.418 318 Y HA 0.521 5.068 4.550 -0.005 0.000 0.327 318 Y C -0.072 176.001 175.900 0.289 0.000 1.309 318 Y CA -0.559 57.723 58.100 0.304 0.000 1.423 318 Y CB 0.575 39.164 38.460 0.213 0.000 1.423 318 Y HN 0.742 nan 8.280 nan 0.000 0.532 319 Y N 1.472 121.995 120.300 0.371 0.000 2.313 319 Y HA 0.282 4.832 4.550 0.001 0.000 0.332 319 Y C -0.657 175.319 175.900 0.127 0.000 1.071 319 Y CA -1.320 56.915 58.100 0.224 0.000 1.169 319 Y CB 0.714 39.380 38.460 0.343 0.000 1.192 319 Y HN 0.490 nan 8.280 nan 0.000 0.487 320 D N 8.129 128.255 120.400 -0.457 0.000 2.414 320 D HA 0.304 4.943 4.640 -0.002 0.000 0.232 320 D C -2.261 173.497 176.300 -0.903 0.000 1.070 320 D CA -2.389 51.304 54.000 -0.511 0.000 0.839 320 D CB 2.150 42.817 40.800 -0.223 0.000 1.079 320 D HN 0.356 nan 8.370 nan 0.000 0.521 321 P HA -0.055 nan 4.420 nan 0.000 0.230 321 P C 1.061 178.214 177.300 -0.245 0.000 1.158 321 P CA 0.607 63.345 63.100 -0.603 0.000 0.769 321 P CB 0.221 31.772 31.700 -0.249 0.000 0.807 322 S N -2.339 113.231 115.700 -0.218 0.000 2.558 322 S HA 0.117 4.586 4.470 -0.002 0.000 0.217 322 S C 0.779 175.315 174.600 -0.107 0.000 0.975 322 S CA 0.068 58.195 58.200 -0.121 0.000 0.912 322 S CB -0.405 62.736 63.200 -0.098 0.000 0.776 322 S HN 0.061 nan 8.310 nan 0.000 0.526 323 K N 1.244 121.560 120.400 -0.140 0.000 2.208 323 K HA 0.445 4.764 4.320 -0.002 0.000 0.247 323 K C -1.340 175.204 176.600 -0.094 0.000 0.953 323 K CA -0.888 55.334 56.287 -0.108 0.000 0.837 323 K CB 0.836 33.270 32.500 -0.110 0.000 1.131 323 K HN 0.040 nan 8.250 nan 0.000 0.431 324 D N 1.406 121.748 120.400 -0.097 0.000 2.362 324 D HA 0.153 4.793 4.640 -0.002 0.000 0.242 324 D C -0.212 175.975 176.300 -0.190 0.000 1.132 324 D CA 0.003 53.930 54.000 -0.122 0.000 0.907 324 D CB 0.629 41.355 40.800 -0.123 0.000 1.195 324 D HN 0.190 nan 8.370 nan 0.000 0.429 325 L N 1.954 123.016 121.223 -0.268 0.000 2.312 325 L HA 0.354 4.693 4.340 -0.002 0.000 0.281 325 L C -0.208 176.379 176.870 -0.472 0.000 1.070 325 L CA -0.669 53.913 54.840 -0.431 0.000 0.805 325 L CB 0.946 42.639 42.059 -0.609 0.000 1.174 325 L HN 0.107 nan 8.230 nan 0.000 0.434 326 I N 2.860 123.073 120.570 -0.595 0.000 2.389 326 I HA 0.517 4.686 4.170 -0.002 0.000 0.288 326 I C 0.106 175.775 176.117 -0.747 0.000 0.999 326 I CA -0.583 60.290 61.300 -0.711 0.000 1.129 326 I CB 1.442 38.864 38.000 -0.964 0.000 1.288 326 I HN 0.582 nan 8.210 nan 0.000 0.444 327 A N 6.451 128.893 122.820 -0.630 0.000 2.303 327 A HA 0.703 5.022 4.320 -0.002 0.000 0.320 327 A C -0.220 177.265 177.584 -0.165 0.000 1.192 327 A CA -0.568 51.209 52.037 -0.434 0.000 0.821 327 A CB 0.948 19.558 19.000 -0.650 0.000 1.188 327 A HN 0.734 nan 8.150 nan 0.000 0.492 328 E N 1.704 121.917 120.200 0.021 0.000 2.195 328 E HA 0.615 4.964 4.350 -0.002 0.000 0.271 328 E C -1.192 175.534 176.600 0.210 0.000 0.923 328 E CA -0.433 56.051 56.400 0.140 0.000 0.790 328 E CB 2.246 32.071 29.700 0.207 0.000 1.155 328 E HN 0.627 nan 8.360 nan 0.000 0.402 329 I N 2.091 122.778 120.570 0.196 0.000 2.545 329 I HA 0.264 4.433 4.170 -0.002 0.000 0.292 329 I C -0.765 175.493 176.117 0.235 0.000 1.040 329 I CA -0.888 60.555 61.300 0.239 0.000 1.068 329 I CB 1.871 39.971 38.000 0.167 0.000 1.251 329 I HN 0.338 nan 8.210 nan 0.000 0.424 330 Q N 4.072 124.031 119.800 0.265 0.000 2.394 330 Q HA 0.426 4.766 4.340 -0.002 0.000 0.273 330 Q C -0.835 175.271 176.000 0.177 0.000 1.089 330 Q CA -0.892 55.025 55.803 0.190 0.000 0.812 330 Q CB 2.511 31.302 28.738 0.088 0.000 1.353 330 Q HN 0.346 nan 8.270 nan 0.000 0.438 331 K N 1.485 121.864 120.400 -0.035 0.000 2.297 331 K HA 0.114 4.433 4.320 -0.002 0.000 0.286 331 K C 0.032 176.450 176.600 -0.303 0.000 1.053 331 K CA 0.281 56.260 56.287 -0.514 0.000 0.940 331 K CB 0.637 32.726 32.500 -0.686 0.000 1.019 331 K HN 0.670 nan 8.250 nan 0.000 0.475 332 Q N 1.835 121.438 119.800 -0.329 0.000 2.373 332 Q HA 0.168 4.507 4.340 -0.002 0.000 0.210 332 Q C 0.425 176.306 176.000 -0.198 0.000 0.913 332 Q CA 0.355 56.044 55.803 -0.190 0.000 0.911 332 Q CB 1.006 29.667 28.738 -0.128 0.000 1.040 332 Q HN 0.915 nan 8.270 nan 0.000 0.521 333 G N -0.339 108.290 108.800 -0.285 0.000 2.335 333 G HA2 0.030 3.989 3.960 -0.002 0.000 0.291 333 G HA3 0.030 3.989 3.960 -0.002 0.000 0.291 333 G C -1.631 173.110 174.900 -0.265 0.000 1.261 333 G CA -0.942 44.028 45.100 -0.217 0.000 0.871 333 G HN -0.066 nan 8.290 nan 0.000 0.491 334 Q N 0.409 120.108 119.800 -0.168 0.000 2.281 334 Q HA 0.391 4.730 4.340 -0.002 0.000 0.267 334 Q C 1.280 177.217 176.000 -0.105 0.000 1.053 334 Q CA 1.240 56.965 55.803 -0.130 0.000 0.905 334 Q CB 0.893 29.580 28.738 -0.085 0.000 1.195 334 Q HN 1.908 nan 8.270 nan 0.000 0.398 335 G N 3.140 111.899 108.800 -0.069 0.000 2.267 335 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 335 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 335 G C 0.152 175.069 174.900 0.029 0.000 0.998 335 G CA -0.025 45.104 45.100 0.049 0.000 0.620 335 G HN 0.570 nan 8.290 nan 0.000 0.529 336 Q N -0.562 119.123 119.800 -0.192 0.000 2.278 336 Q HA 0.565 4.904 4.340 -0.002 0.000 0.257 336 Q C -0.918 174.868 176.000 -0.357 0.000 0.928 336 Q CA -0.528 55.184 55.803 -0.150 0.000 0.932 336 Q CB 0.872 29.529 28.738 -0.134 0.000 1.221 336 Q HN 0.428 nan 8.270 nan 0.000 0.434 337 W N 0.753 122.116 121.300 0.105 0.000 2.936 337 W HA 0.516 5.174 4.660 -0.002 0.000 0.338 337 W C -0.204 176.407 176.519 0.154 0.000 1.121 337 W CA -0.594 56.839 57.345 0.147 0.000 1.209 337 W CB 2.189 31.788 29.460 0.230 0.000 1.420 337 W HN 0.330 nan 8.180 nan 0.000 0.516 338 T N 1.875 116.643 114.554 0.357 0.000 2.906 338 T HA 0.718 5.067 4.350 -0.002 0.000 0.295 338 T C -1.647 173.235 174.700 0.303 0.000 1.061 338 T CA -0.459 61.778 62.100 0.228 0.000 1.000 338 T CB 0.899 69.818 68.868 0.085 0.000 1.103 338 T HN 0.363 nan 8.240 nan 0.000 0.486 339 Y N 0.983 121.370 120.300 0.146 0.000 2.597 339 Y HA 0.843 5.392 4.550 -0.002 0.000 0.340 339 Y C -1.468 174.498 175.900 0.111 0.000 1.097 339 Y CA -1.247 56.931 58.100 0.129 0.000 1.037 339 Y CB 1.302 39.840 38.460 0.129 0.000 1.305 339 Y HN 0.489 nan 8.280 nan 0.000 0.463 340 Q N 2.155 122.139 119.800 0.307 0.000 2.389 340 Q HA 0.699 5.038 4.340 -0.002 0.000 0.277 340 Q C -1.631 174.519 176.000 0.249 0.000 1.082 340 Q CA -0.596 55.346 55.803 0.231 0.000 0.810 340 Q CB 3.341 32.207 28.738 0.214 0.000 1.374 340 Q HN 0.756 nan 8.270 nan 0.000 0.422 341 I N 2.702 123.395 120.570 0.205 0.000 2.436 341 I HA 0.583 4.752 4.170 -0.002 0.000 0.289 341 I C -1.137 175.006 176.117 0.043 0.000 1.010 341 I CA -1.020 60.289 61.300 0.016 0.000 1.098 341 I CB 0.894 38.918 38.000 0.040 0.000 1.266 341 I HN 0.646 nan 8.210 nan 0.000 0.434 342 Y N 2.952 123.196 120.300 -0.093 0.000 2.644 342 Y HA 0.564 5.113 4.550 -0.002 0.000 0.338 342 Y C -0.067 175.736 175.900 -0.162 0.000 1.119 342 Y CA -0.900 57.141 58.100 -0.098 0.000 1.060 342 Y CB 1.123 39.545 38.460 -0.063 0.000 1.294 342 Y HN 0.454 nan 8.280 nan 0.000 0.472 343 Q N -0.119 119.748 119.800 0.112 0.000 2.532 343 Q HA 0.160 4.499 4.340 -0.002 0.000 0.247 343 Q C -0.488 175.566 176.000 0.089 0.000 0.872 343 Q CA 0.124 55.932 55.803 0.008 0.000 0.963 343 Q CB 1.191 29.903 28.738 -0.043 0.000 1.159 343 Q HN 0.751 nan 8.270 nan 0.000 0.598 344 E N 2.139 122.389 120.200 0.084 0.000 2.133 344 E HA 0.238 4.587 4.350 -0.002 0.000 0.274 344 E C -2.528 173.940 176.600 -0.220 0.000 0.930 344 E CA -2.623 53.755 56.400 -0.037 0.000 0.770 344 E CB 1.280 30.939 29.700 -0.068 0.000 1.104 344 E HN -0.188 nan 8.360 nan 0.000 0.403 345 P HA -0.162 nan 4.420 nan 0.000 0.248 345 P C -0.909 175.639 177.300 -1.253 0.000 1.127 345 P CA 0.922 63.225 63.100 -1.328 0.000 0.801 345 P CB -0.281 30.764 31.700 -1.092 0.000 0.732 346 F N 0.907 120.219 119.950 -1.063 0.000 2.582 346 F HA -0.220 4.306 4.527 -0.002 0.000 0.350 346 F C 0.626 176.239 175.800 -0.313 0.000 0.615 346 F CA 0.246 57.905 58.000 -0.569 0.000 1.488 346 F CB -2.326 36.448 39.000 -0.377 0.000 1.958 346 F HN 0.310 nan 8.300 nan 0.000 0.294 347 K N 1.970 122.282 120.400 -0.147 0.000 2.231 347 K HA 0.246 4.565 4.320 -0.002 0.000 0.255 347 K C 0.152 176.752 176.600 0.000 0.000 1.108 347 K CA -0.497 55.743 56.287 -0.079 0.000 0.997 347 K CB 0.272 32.735 32.500 -0.062 0.000 1.549 347 K HN 0.028 nan 8.250 nan 0.000 0.419 348 N N 2.646 121.339 118.700 -0.012 0.000 2.483 348 N HA -0.016 4.723 4.740 -0.002 0.000 0.264 348 N C 1.059 176.619 175.510 0.082 0.000 1.197 348 N CA -0.005 53.088 53.050 0.071 0.000 0.927 348 N CB 0.862 39.361 38.487 0.020 0.000 1.065 348 N HN 0.279 nan 8.380 nan 0.000 0.461 349 L N 2.023 123.363 121.223 0.195 0.000 2.072 349 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 349 L C 1.041 178.221 176.870 0.518 0.000 1.079 349 L CA 1.541 56.594 54.840 0.355 0.000 0.752 349 L CB -0.278 42.005 42.059 0.372 0.000 0.906 349 L HN 0.695 nan 8.230 nan 0.000 0.436 350 K N -2.555 118.079 120.400 0.390 0.000 2.607 350 K HA 0.531 4.850 4.320 -0.002 0.000 0.287 350 K C -0.875 175.840 176.600 0.193 0.000 0.996 350 K CA -0.534 55.987 56.287 0.390 0.000 0.876 350 K CB 1.494 34.251 32.500 0.427 0.000 1.496 350 K HN -0.124 nan 8.250 nan 0.000 0.415 351 T N -2.170 112.429 114.554 0.075 0.000 2.807 351 T HA 0.921 5.270 4.350 -0.002 0.000 0.277 351 T C 0.194 174.667 174.700 -0.378 0.000 1.006 351 T CA -0.367 61.653 62.100 -0.133 0.000 1.006 351 T CB 1.739 70.533 68.868 -0.123 0.000 1.274 351 T HN 1.091 nan 8.240 nan 0.000 0.569 352 G N -0.167 108.123 108.800 -0.850 0.000 2.441 352 G HA2 0.587 4.546 3.960 -0.002 0.000 0.294 352 G HA3 0.587 4.546 3.960 -0.002 0.000 0.294 352 G C -2.133 172.371 174.900 -0.660 0.000 1.393 352 G CA -0.974 43.625 45.100 -0.834 0.000 0.796 352 G HN 0.993 nan 8.290 nan 0.000 0.494 353 K N -1.412 118.920 120.400 -0.114 0.000 2.482 353 K HA 0.761 5.080 4.320 -0.002 0.000 0.257 353 K C -2.040 174.787 176.600 0.377 0.000 0.969 353 K CA -1.115 55.265 56.287 0.156 0.000 0.842 353 K CB 2.902 35.453 32.500 0.085 0.000 1.359 353 K HN 0.664 nan 8.250 nan 0.000 0.441 354 Y N 0.042 120.515 120.300 0.287 0.000 2.477 354 Y HA 0.596 5.144 4.550 -0.002 0.000 0.347 354 Y C -0.642 175.416 175.900 0.263 0.000 0.981 354 Y CA -0.241 58.002 58.100 0.238 0.000 1.033 354 Y CB 2.404 40.969 38.460 0.176 0.000 1.245 354 Y HN 0.856 nan 8.280 nan 0.000 0.455 355 A N 4.647 127.133 122.820 -0.557 0.000 2.167 355 A HA 0.234 4.553 4.320 -0.002 0.000 0.184 355 A C 0.494 177.789 177.584 -0.481 0.000 1.675 355 A CA -0.387 51.465 52.037 -0.309 0.000 1.215 355 A CB -0.114 18.809 19.000 -0.127 0.000 1.427 355 A HN 0.681 nan 8.150 nan 0.000 0.457 356 R N 0.090 120.096 120.500 -0.823 0.000 2.505 356 R HA -0.005 4.334 4.340 -0.002 0.000 0.274 356 R C -0.304 175.900 176.300 -0.161 0.000 0.955 356 R CA 0.551 56.406 56.100 -0.409 0.000 1.109 356 R CB 0.036 30.153 30.300 -0.304 0.000 0.890 356 R HN 0.294 nan 8.270 nan 0.000 0.415 357 M N 5.561 125.130 119.600 -0.052 0.000 2.289 357 M HA 0.206 4.685 4.480 -0.002 0.000 0.354 357 M C -0.629 175.693 176.300 0.036 0.000 1.210 357 M CA 0.189 55.497 55.300 0.013 0.000 1.174 357 M CB 0.538 33.138 32.600 -0.000 0.000 1.297 357 M HN 0.378 nan 8.290 nan 0.000 0.423 358 R N 3.768 124.314 120.500 0.077 0.000 2.272 358 R HA 0.567 4.906 4.340 -0.002 0.000 0.334 358 R C 0.251 176.599 176.300 0.081 0.000 1.117 358 R CA 0.390 56.541 56.100 0.085 0.000 0.966 358 R CB -0.161 30.206 30.300 0.112 0.000 1.049 358 R HN 1.009 nan 8.270 nan 0.000 0.477 359 G N 1.260 110.094 108.800 0.056 0.000 2.690 359 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.686 359 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.686 359 G C 0.439 175.309 174.900 -0.050 0.000 1.277 359 G CA -0.442 44.680 45.100 0.037 0.000 0.799 359 G HN 0.554 nan 8.290 nan 0.000 0.613 360 A N 0.642 123.348 122.820 -0.191 0.000 1.968 360 A HA 0.280 4.599 4.320 -0.002 0.000 0.217 360 A C 1.032 178.310 177.584 -0.510 0.000 1.169 360 A CA 2.015 53.794 52.037 -0.430 0.000 0.638 360 A CB -0.296 18.305 19.000 -0.666 0.000 0.812 360 A HN 1.117 nan 8.150 nan 0.000 0.446 361 H N -1.679 117.440 119.070 0.082 0.000 2.600 361 H HA 0.616 5.171 4.556 -0.002 0.000 0.357 361 H C -0.879 174.499 175.328 0.084 0.000 1.106 361 H CA -0.031 56.061 56.048 0.073 0.000 1.193 361 H CB 1.454 31.256 29.762 0.067 0.000 1.594 361 H HN 0.124 nan 8.280 nan 0.000 0.526 362 T N 1.492 116.143 114.554 0.161 0.000 2.762 362 T HA 0.346 4.695 4.350 -0.002 0.000 0.301 362 T C -1.204 173.517 174.700 0.035 0.000 1.299 362 T CA -0.870 61.285 62.100 0.090 0.000 1.005 362 T CB 1.833 70.745 68.868 0.073 0.000 1.377 362 T HN 0.886 nan 8.240 nan 0.000 0.504 363 N N 0.167 118.830 118.700 -0.062 0.000 2.577 363 N HA 0.485 5.224 4.740 -0.002 0.000 0.285 363 N C -0.000 175.468 175.510 -0.070 0.000 1.309 363 N CA -0.692 52.299 53.050 -0.099 0.000 0.798 363 N CB 0.506 38.840 38.487 -0.254 0.000 1.463 363 N HN 0.331 nan 8.380 nan 0.000 0.518 364 D N -0.524 119.884 120.400 0.013 0.000 2.178 364 D HA -0.063 4.576 4.640 -0.002 0.000 0.202 364 D C 1.648 177.921 176.300 -0.045 0.000 0.974 364 D CA 0.828 54.935 54.000 0.178 0.000 0.841 364 D CB -0.126 40.842 40.800 0.281 0.000 0.953 364 D HN 0.349 nan 8.370 nan 0.000 0.478 365 V N 1.017 120.757 119.914 -0.290 0.000 2.343 365 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 365 V C 2.364 178.168 176.094 -0.483 0.000 1.051 365 V CA 1.434 63.457 62.300 -0.461 0.000 1.036 365 V CB -0.331 30.985 31.823 -0.846 0.000 0.654 365 V HN 0.161 nan 8.190 nan 0.000 0.451 366 K N -0.346 119.731 120.400 -0.539 0.000 2.057 366 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 366 K C 2.346 178.795 176.600 -0.252 0.000 1.050 366 K CA 1.450 57.546 56.287 -0.318 0.000 0.935 366 K CB -0.203 32.155 32.500 -0.236 0.000 0.715 366 K HN 0.530 nan 8.250 nan 0.000 0.439 367 Q N 0.733 120.396 119.800 -0.229 0.000 2.084 367 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 367 Q C 2.266 177.790 176.000 -0.793 0.000 0.978 367 Q CA 0.942 56.578 55.803 -0.277 0.000 0.844 367 Q CB -0.100 28.677 28.738 0.066 0.000 0.898 367 Q HN 0.348 nan 8.270 nan 0.000 0.426 368 L N 0.910 121.587 121.223 -0.910 0.000 2.012 368 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 368 L C 2.724 179.123 176.870 -0.784 0.000 1.073 368 L CA 1.976 56.186 54.840 -1.050 0.000 0.748 368 L CB -0.648 40.981 42.059 -0.717 0.000 0.891 368 L HN 0.438 nan 8.230 nan 0.000 0.431 369 T N -3.663 110.563 114.554 -0.546 0.000 2.746 369 T HA -0.226 4.123 4.350 -0.002 0.000 0.267 369 T C 1.545 175.962 174.700 -0.471 0.000 1.039 369 T CA 1.396 63.230 62.100 -0.442 0.000 1.142 369 T CB -0.395 68.401 68.868 -0.120 0.000 0.866 369 T HN 0.398 nan 8.240 nan 0.000 0.444 370 E N 1.590 121.511 120.200 -0.465 0.000 2.085 370 E HA -0.011 4.338 4.350 -0.002 0.000 0.194 370 E C 2.647 178.732 176.600 -0.858 0.000 0.994 370 E CA 1.135 57.234 56.400 -0.501 0.000 0.801 370 E CB -0.449 29.046 29.700 -0.343 0.000 0.743 370 E HN 0.700 nan 8.360 nan 0.000 0.453 371 A N 0.783 122.903 122.820 -1.166 0.000 1.877 371 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 371 A C 2.509 179.667 177.584 -0.710 0.000 1.186 371 A CA 1.298 52.667 52.037 -1.114 0.000 0.620 371 A CB -0.761 17.665 19.000 -0.957 0.000 0.822 371 A HN 0.136 nan 8.150 nan 0.000 0.443 372 V N -0.422 119.049 119.914 -0.738 0.000 2.332 372 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 372 V C 2.755 178.509 176.094 -0.567 0.000 1.055 372 V CA 2.429 64.222 62.300 -0.845 0.000 1.038 372 V CB -0.697 30.442 31.823 -1.139 0.000 0.651 372 V HN 0.619 nan 8.190 nan 0.000 0.450 373 Q N -0.108 119.422 119.800 -0.449 0.000 2.123 373 Q HA -0.137 4.202 4.340 -0.002 0.000 0.199 373 Q C 2.280 178.165 176.000 -0.191 0.000 0.966 373 Q CA 1.535 57.177 55.803 -0.267 0.000 0.845 373 Q CB -0.360 28.255 28.738 -0.205 0.000 0.907 373 Q HN 0.566 nan 8.270 nan 0.000 0.439 374 K N 0.033 120.287 120.400 -0.244 0.000 2.063 374 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 374 K C 1.811 178.327 176.600 -0.140 0.000 1.048 374 K CA 1.442 57.637 56.287 -0.153 0.000 0.928 374 K CB -0.193 32.216 32.500 -0.151 0.000 0.713 374 K HN 0.262 nan 8.250 nan 0.000 0.442 375 I N 0.684 121.125 120.570 -0.215 0.000 2.353 375 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 375 I C 2.148 178.265 176.117 -0.001 0.000 1.119 375 I CA 1.078 62.266 61.300 -0.187 0.000 1.417 375 I CB -0.286 37.556 38.000 -0.263 0.000 1.078 375 I HN 0.176 nan 8.210 nan 0.000 0.421 376 T N 0.131 114.720 114.554 0.059 0.000 2.684 376 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 376 T C 1.935 176.650 174.700 0.026 0.000 1.036 376 T CA 2.130 64.282 62.100 0.085 0.000 1.148 376 T CB -0.374 68.520 68.868 0.044 0.000 0.863 376 T HN 0.363 nan 8.240 nan 0.000 0.436 377 T N 1.515 116.064 114.554 -0.010 0.000 2.737 377 T HA -0.097 4.252 4.350 -0.002 0.000 0.265 377 T C 1.913 176.596 174.700 -0.029 0.000 1.038 377 T CA 1.359 63.452 62.100 -0.012 0.000 1.144 377 T CB -0.284 68.576 68.868 -0.014 0.000 0.866 377 T HN 0.536 nan 8.240 nan 0.000 0.434 378 E N 0.805 120.979 120.200 -0.043 0.000 2.097 378 E HA -0.165 4.184 4.350 -0.002 0.000 0.196 378 E C 2.313 178.829 176.600 -0.140 0.000 1.000 378 E CA 1.386 57.731 56.400 -0.091 0.000 0.804 378 E CB -0.102 29.555 29.700 -0.073 0.000 0.740 378 E HN 0.333 nan 8.360 nan 0.000 0.454 379 S N 0.243 115.939 115.700 -0.006 0.000 2.368 379 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 379 S C 1.928 176.577 174.600 0.082 0.000 1.030 379 S CA 1.074 59.377 58.200 0.170 0.000 0.999 379 S CB -0.182 63.166 63.200 0.246 0.000 0.844 379 S HN 0.295 nan 8.310 nan 0.000 0.459 380 I N 0.912 121.497 120.570 0.024 0.000 2.252 380 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 380 I C 2.160 178.248 176.117 -0.049 0.000 1.102 380 I CA 0.775 62.081 61.300 0.010 0.000 1.385 380 I CB -0.463 37.549 38.000 0.019 0.000 1.064 380 I HN 0.134 nan 8.210 nan 0.000 0.414 381 V N 1.257 121.116 119.914 -0.093 0.000 2.287 381 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 381 V C 2.253 178.203 176.094 -0.240 0.000 1.053 381 V CA 2.042 64.264 62.300 -0.129 0.000 1.027 381 V CB -0.373 31.379 31.823 -0.119 0.000 0.646 381 V HN 0.339 nan 8.190 nan 0.000 0.447 382 I N -2.007 118.295 120.570 -0.445 0.000 2.400 382 I HA -0.129 4.040 4.170 -0.002 0.000 0.248 382 I C 1.960 177.586 176.117 -0.818 0.000 1.109 382 I CA 1.346 62.157 61.300 -0.815 0.000 1.425 382 I CB -0.169 36.935 38.000 -1.494 0.000 1.094 382 I HN 0.406 nan 8.210 nan 0.000 0.425 383 W N 0.055 121.193 121.300 -0.270 0.000 2.725 383 W HA 0.372 5.030 4.660 -0.002 0.000 0.336 383 W C 1.439 177.838 176.519 -0.199 0.000 1.012 383 W CA 0.543 57.642 57.345 -0.411 0.000 1.566 383 W CB -0.148 28.926 29.460 -0.643 0.000 1.068 383 W HN 0.287 nan 8.180 nan 0.000 0.546 384 G N 2.532 111.361 108.800 0.048 0.000 2.155 384 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 384 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 384 G C 0.219 175.166 174.900 0.078 0.000 0.983 384 G CA 1.176 46.310 45.100 0.057 0.000 0.676 384 G HN 0.360 nan 8.290 nan 0.000 0.528 385 K N -1.260 119.199 120.400 0.098 0.000 2.555 385 K HA 0.703 5.022 4.320 -0.002 0.000 0.279 385 K C -0.177 176.458 176.600 0.059 0.000 0.986 385 K CA -0.325 56.006 56.287 0.073 0.000 0.880 385 K CB 0.928 33.468 32.500 0.067 0.000 1.474 385 K HN 0.455 nan 8.250 nan 0.000 0.433 386 T N -0.384 114.186 114.554 0.026 0.000 2.909 386 T HA 0.494 4.843 4.350 -0.002 0.000 0.289 386 T C -2.209 172.423 174.700 -0.114 0.000 1.005 386 T CA -1.395 60.702 62.100 -0.004 0.000 1.084 386 T CB 0.849 69.739 68.868 0.036 0.000 0.975 386 T HN 0.466 nan 8.240 nan 0.000 0.509 387 P HA 0.387 nan 4.420 nan 0.000 0.281 387 P C -0.843 176.172 177.300 -0.475 0.000 1.264 387 P CA -0.972 61.850 63.100 -0.463 0.000 0.824 387 P CB 0.714 31.988 31.700 -0.712 0.000 1.092 388 K N 1.113 121.278 120.400 -0.393 0.000 2.276 388 K HA 0.336 4.655 4.320 -0.002 0.000 0.283 388 K C -0.328 176.053 176.600 -0.365 0.000 1.044 388 K CA -0.067 56.065 56.287 -0.258 0.000 0.944 388 K CB 0.121 32.516 32.500 -0.175 0.000 1.012 388 K HN 0.342 nan 8.250 nan 0.000 0.472 389 F N 1.812 121.705 119.950 -0.096 0.000 2.397 389 F HA 0.301 4.828 4.527 -0.000 0.000 0.331 389 F C 0.529 176.327 175.800 -0.003 0.000 1.090 389 F CA -0.483 57.466 58.000 -0.086 0.000 1.065 389 F CB 1.271 40.191 39.000 -0.133 0.000 1.184 389 F HN 0.176 nan 8.300 nan 0.000 0.499 390 K N 3.997 124.506 120.400 0.181 0.000 2.535 390 K HA 0.574 4.893 4.320 -0.002 0.000 0.253 390 K C -1.412 175.279 176.600 0.151 0.000 0.953 390 K CA -0.382 55.998 56.287 0.156 0.000 0.863 390 K CB 1.549 34.098 32.500 0.081 0.000 1.111 390 K HN 0.475 nan 8.250 nan 0.000 0.431 391 L N 4.025 125.360 121.223 0.186 0.000 2.362 391 L HA 0.497 4.836 4.340 -0.002 0.000 0.271 391 L C -2.036 174.918 176.870 0.139 0.000 1.002 391 L CA -2.228 52.660 54.840 0.079 0.000 0.818 391 L CB 2.073 44.016 42.059 -0.194 0.000 1.298 391 L HN 0.414 nan 8.230 nan 0.000 0.420 392 P HA 0.217 nan 4.420 nan 0.000 0.220 392 P C -0.612 176.868 177.300 0.299 0.000 1.778 392 P CA 0.339 63.547 63.100 0.179 0.000 0.912 392 P CB 0.134 31.926 31.700 0.153 0.000 1.861 393 I N -0.493 120.327 120.570 0.416 0.000 2.607 393 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 393 I C -0.568 175.847 176.117 0.496 0.000 1.129 393 I CA -0.921 60.583 61.300 0.340 0.000 1.042 393 I CB 2.446 40.505 38.000 0.099 0.000 1.242 393 I HN -0.208 nan 8.210 nan 0.000 0.421 394 Q N 5.042 124.930 119.800 0.147 0.000 2.364 394 Q HA 0.073 4.412 4.340 -0.002 0.000 0.267 394 Q C 0.535 176.706 176.000 0.285 0.000 0.999 394 Q CA 0.018 55.757 55.803 -0.108 0.000 0.886 394 Q CB 1.061 29.642 28.738 -0.263 0.000 1.243 394 Q HN 0.573 nan 8.270 nan 0.000 0.415 395 K N 1.721 122.261 120.400 0.235 0.000 2.113 395 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 395 K C 1.757 178.582 176.600 0.375 0.000 1.047 395 K CA 1.711 58.210 56.287 0.354 0.000 0.928 395 K CB 0.076 32.610 32.500 0.056 0.000 0.716 395 K HN 0.632 nan 8.250 nan 0.000 0.446 396 E N -0.333 119.974 120.200 0.178 0.000 2.051 396 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 396 E C 1.564 178.252 176.600 0.147 0.000 0.991 396 E CA 1.766 58.239 56.400 0.122 0.000 0.799 396 E CB 0.065 29.782 29.700 0.028 0.000 0.748 396 E HN 0.258 nan 8.360 nan 0.000 0.449 397 T N 0.957 115.603 114.554 0.153 0.000 2.684 397 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 397 T C 1.300 176.157 174.700 0.262 0.000 1.036 397 T CA 1.365 63.555 62.100 0.150 0.000 1.148 397 T CB -0.597 68.335 68.868 0.106 0.000 0.863 397 T HN 0.467 nan 8.240 nan 0.000 0.436 398 W N 2.382 123.811 121.300 0.214 0.000 2.355 398 W HA -0.161 4.499 4.660 -0.001 0.000 0.309 398 W C 2.164 178.963 176.519 0.467 0.000 1.206 398 W CA 1.669 59.199 57.345 0.308 0.000 1.284 398 W CB -0.336 29.344 29.460 0.367 0.000 1.145 398 W HN 0.412 nan 8.180 nan 0.000 0.502 399 E N -0.090 120.333 120.200 0.372 0.000 2.049 399 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 399 E C 2.030 178.469 176.600 -0.268 0.000 1.007 399 E CA 2.781 59.252 56.400 0.119 0.000 0.809 399 E CB -0.465 29.327 29.700 0.153 0.000 0.749 399 E HN 0.080 nan 8.360 nan 0.000 0.450 400 T N 1.036 115.530 114.554 -0.100 0.000 2.684 400 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 400 T C 1.278 175.896 174.700 -0.137 0.000 1.036 400 T CA 1.361 63.384 62.100 -0.129 0.000 1.148 400 T CB -0.612 68.240 68.868 -0.026 0.000 0.863 400 T HN 0.464 nan 8.240 nan 0.000 0.436 401 W N 1.058 122.228 121.300 -0.217 0.000 2.354 401 W HA -0.191 4.468 4.660 -0.002 0.000 0.315 401 W C 2.246 178.615 176.519 -0.251 0.000 1.206 401 W CA 1.552 58.758 57.345 -0.231 0.000 1.290 401 W CB -0.664 28.658 29.460 -0.229 0.000 1.152 401 W HN 0.478 nan 8.180 nan 0.000 0.489 402 W N 2.471 123.442 121.300 -0.548 0.000 2.358 402 W HA -0.156 4.503 4.660 -0.001 0.000 0.303 402 W C 2.137 178.406 176.519 -0.417 0.000 1.208 402 W CA 3.133 60.099 57.345 -0.632 0.000 1.274 402 W CB -1.095 27.885 29.460 -0.801 0.000 1.138 402 W HN -0.296 nan 8.180 nan 0.000 0.515 403 T N 1.135 115.087 114.554 -1.003 0.000 2.746 403 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 403 T C 1.360 175.797 174.700 -0.437 0.000 1.039 403 T CA 2.159 63.738 62.100 -0.868 0.000 1.142 403 T CB -0.263 68.077 68.868 -0.880 0.000 0.866 403 T HN 0.366 nan 8.240 nan 0.000 0.444 404 E N -0.803 119.156 120.200 -0.401 0.000 2.385 404 E HA 0.084 4.433 4.350 -0.002 0.000 0.194 404 E C 0.023 176.457 176.600 -0.276 0.000 1.013 404 E CA -0.156 56.076 56.400 -0.281 0.000 0.866 404 E CB 0.147 29.714 29.700 -0.222 0.000 0.832 404 E HN 0.422 nan 8.360 nan 0.000 0.500 405 Y N 1.335 121.247 120.300 -0.645 0.000 2.336 405 Y HA -0.069 4.480 4.550 -0.002 0.000 0.331 405 Y C 0.959 176.604 175.900 -0.426 0.000 1.211 405 Y CA -1.274 56.372 58.100 -0.757 0.000 1.346 405 Y CB 0.424 38.074 38.460 -1.349 0.000 1.271 405 Y HN 0.108 nan 8.280 nan 0.000 0.538 406 W N 3.034 123.869 121.300 -0.775 0.000 2.465 406 W HA -0.017 4.643 4.660 -0.001 0.000 0.268 406 W C -0.188 176.062 176.519 -0.448 0.000 1.242 406 W CA 0.228 57.254 57.345 -0.532 0.000 1.248 406 W CB -0.370 28.806 29.460 -0.473 0.000 1.118 406 W HN 0.523 nan 8.180 nan 0.000 0.587 407 Q N 1.563 120.681 119.800 -1.136 0.000 2.235 407 Q HA 0.508 4.847 4.340 -0.002 0.000 0.250 407 Q C -0.233 175.632 176.000 -0.225 0.000 0.909 407 Q CA -0.340 55.047 55.803 -0.692 0.000 0.910 407 Q CB 1.647 29.721 28.738 -1.107 0.000 1.223 407 Q HN 0.053 nan 8.270 nan 0.000 0.432 408 A N 2.714 125.496 122.820 -0.064 0.000 2.354 408 A HA 0.555 4.874 4.320 -0.002 0.000 0.269 408 A C -0.214 177.397 177.584 0.045 0.000 1.109 408 A CA 0.021 52.069 52.037 0.018 0.000 0.800 408 A CB 1.333 20.355 19.000 0.037 0.000 1.045 408 A HN 0.712 nan 8.150 nan 0.000 0.489 409 T N 1.276 115.881 114.554 0.085 0.000 2.792 409 T HA 0.586 4.935 4.350 -0.002 0.000 0.303 409 T C -2.184 172.660 174.700 0.240 0.000 1.310 409 T CA -0.382 61.799 62.100 0.135 0.000 1.007 409 T CB 1.107 70.068 68.868 0.156 0.000 1.335 409 T HN 0.885 nan 8.240 nan 0.000 0.504 410 W N 4.912 126.202 121.300 -0.017 0.000 3.216 410 W HA 0.508 5.167 4.660 -0.001 0.000 0.335 410 W C -2.177 174.309 176.519 -0.055 0.000 1.077 410 W CA -0.906 56.416 57.345 -0.038 0.000 1.252 410 W CB 0.939 30.370 29.460 -0.049 0.000 1.312 410 W HN 0.569 nan 8.180 nan 0.000 0.446 411 I N 8.484 128.678 120.570 -0.627 0.000 2.331 411 I HA 0.228 4.397 4.170 -0.002 0.000 0.292 411 I C -1.392 174.086 176.117 -1.065 0.000 0.998 411 I CA -1.956 58.853 61.300 -0.820 0.000 1.267 411 I CB 1.595 38.974 38.000 -1.035 0.000 1.386 411 I HN 0.126 nan 8.210 nan 0.000 0.476 412 P HA -0.065 nan 4.420 nan 0.000 0.270 412 P C -0.251 176.947 177.300 -0.169 0.000 1.227 412 P CA -0.249 62.633 63.100 -0.364 0.000 0.788 412 P CB 0.412 32.090 31.700 -0.036 0.000 0.926 413 E N 1.503 121.656 120.200 -0.079 0.000 3.131 413 E HA -0.101 4.248 4.350 -0.002 0.000 0.258 413 E C -0.643 176.018 176.600 0.101 0.000 0.901 413 E CA 0.422 56.804 56.400 -0.031 0.000 0.964 413 E CB 0.035 29.720 29.700 -0.025 0.000 0.903 413 E HN 0.383 nan 8.360 nan 0.000 0.537 414 W N 3.360 124.566 121.300 -0.157 0.000 3.118 414 W HA 0.575 5.234 4.660 -0.002 0.000 0.328 414 W C -1.351 175.117 176.519 -0.085 0.000 1.239 414 W CA -0.953 56.322 57.345 -0.118 0.000 1.176 414 W CB 0.616 29.939 29.460 -0.228 0.000 1.433 414 W HN 0.394 nan 8.180 nan 0.000 0.562 415 E N 1.555 121.796 120.200 0.068 0.000 2.288 415 E HA 0.379 4.729 4.350 -0.002 0.000 0.268 415 E C -1.405 175.330 176.600 0.225 0.000 0.885 415 E CA -1.120 55.241 56.400 -0.065 0.000 0.767 415 E CB 3.054 32.738 29.700 -0.027 0.000 1.220 415 E HN 0.282 nan 8.360 nan 0.000 0.427 416 F N 2.591 122.555 119.950 0.024 0.000 2.484 416 F HA 0.334 4.861 4.527 -0.001 0.000 0.360 416 F C -0.749 175.125 175.800 0.123 0.000 1.101 416 F CA -0.209 57.901 58.000 0.183 0.000 1.251 416 F CB 0.751 39.826 39.000 0.124 0.000 1.132 416 F HN 0.145 nan 8.300 nan 0.000 0.570 417 V N 7.007 126.456 119.914 -0.774 0.000 2.623 417 V HA 0.299 4.418 4.120 -0.002 0.000 0.304 417 V C -0.781 174.736 176.094 -0.960 0.000 1.054 417 V CA -0.899 60.964 62.300 -0.728 0.000 0.882 417 V CB 1.550 33.244 31.823 -0.216 0.000 1.002 417 V HN 0.838 nan 8.190 nan 0.000 0.424 418 N N 4.414 122.648 118.700 -0.777 0.000 2.819 418 N HA 0.127 4.866 4.740 -0.002 0.000 0.284 418 N C -0.082 175.348 175.510 -0.134 0.000 1.196 418 N CA 0.312 53.151 53.050 -0.352 0.000 1.114 418 N CB 0.201 38.643 38.487 -0.074 0.000 1.437 418 N HN 0.869 nan 8.380 nan 0.000 0.518 419 T N 0.244 114.738 114.554 -0.100 0.000 3.060 419 T HA 0.442 4.791 4.350 -0.002 0.000 0.367 419 T C -2.684 172.022 174.700 0.011 0.000 1.229 419 T CA -2.011 60.069 62.100 -0.033 0.000 1.104 419 T CB 1.347 70.199 68.868 -0.026 0.000 1.083 419 T HN 0.055 nan 8.240 nan 0.000 0.524 420 P HA 0.199 nan 4.420 nan 0.000 0.266 420 P C -2.132 175.175 177.300 0.012 0.000 1.193 420 P CA -0.788 62.332 63.100 0.033 0.000 0.770 420 P CB -0.173 31.544 31.700 0.028 0.000 0.836 421 P HA 0.186 nan 4.420 nan 0.000 0.280 421 P C -0.823 176.516 177.300 0.065 0.000 1.244 421 P CA -0.219 62.901 63.100 0.033 0.000 0.784 421 P CB 0.438 32.148 31.700 0.017 0.000 0.913 422 L N 3.195 124.472 121.223 0.090 0.000 2.417 422 L HA 0.147 4.486 4.340 -0.002 0.000 0.268 422 L C 0.406 177.342 176.870 0.109 0.000 1.158 422 L CA -0.416 54.505 54.840 0.136 0.000 0.819 422 L CB 0.750 42.908 42.059 0.164 0.000 1.112 422 L HN 0.169 nan 8.230 nan 0.000 0.458 423 V N 3.786 123.785 119.914 0.142 0.000 2.488 423 V HA 0.396 4.515 4.120 -0.002 0.000 0.277 423 V C 0.178 176.290 176.094 0.031 0.000 1.046 423 V CA -0.410 61.961 62.300 0.118 0.000 0.986 423 V CB 0.588 32.499 31.823 0.147 0.000 0.989 423 V HN 0.892 nan 8.190 nan 0.000 0.475 424 K N 4.614 124.994 120.400 -0.033 0.000 2.533 424 K HA 0.668 4.987 4.320 -0.002 0.000 0.272 424 K C -1.857 174.645 176.600 -0.163 0.000 0.985 424 K CA -1.096 55.108 56.287 -0.139 0.000 0.876 424 K CB 1.603 33.943 32.500 -0.267 0.000 1.452 424 K HN 0.225 nan 8.250 nan 0.000 0.439 425 L N 1.568 122.683 121.223 -0.179 0.000 2.312 425 L HA 0.268 4.607 4.340 -0.002 0.000 0.281 425 L C 0.211 176.970 176.870 -0.185 0.000 1.070 425 L CA -0.069 54.679 54.840 -0.154 0.000 0.805 425 L CB 0.521 42.495 42.059 -0.141 0.000 1.174 425 L HN 0.850 nan 8.230 nan 0.000 0.434 426 W N 2.794 124.011 121.300 -0.139 0.000 3.077 426 W HA 0.077 4.736 4.660 -0.002 0.000 0.266 426 W C 0.082 176.675 176.519 0.124 0.000 1.300 426 W CA 0.080 57.429 57.345 0.007 0.000 1.586 426 W CB 0.189 29.697 29.460 0.080 0.000 1.103 426 W HN 0.565 nan 8.180 nan 0.000 0.652 427 Y N -1.223 119.190 120.300 0.189 0.000 2.750 427 Y HA 0.557 5.106 4.550 -0.001 0.000 0.335 427 Y C -0.997 174.962 175.900 0.097 0.000 1.252 427 Y CA -2.214 55.960 58.100 0.125 0.000 1.064 427 Y CB 0.346 38.881 38.460 0.125 0.000 1.321 427 Y HN -0.020 nan 8.280 nan 0.000 0.451 428 Q N 1.140 121.112 119.800 0.286 0.000 2.377 428 Q HA 0.662 5.001 4.340 -0.002 0.000 0.279 428 Q C -2.343 173.799 176.000 0.237 0.000 1.049 428 Q CA -1.124 54.794 55.803 0.191 0.000 0.825 428 Q CB 2.663 31.456 28.738 0.092 0.000 1.401 428 Q HN 0.637 nan 8.270 nan 0.000 0.404 429 L N 2.175 123.516 121.223 0.197 0.000 2.334 429 L HA 0.329 4.668 4.340 -0.002 0.000 0.277 429 L C 0.222 177.177 176.870 0.141 0.000 1.075 429 L CA -0.000 54.933 54.840 0.155 0.000 0.804 429 L CB 1.122 43.250 42.059 0.115 0.000 1.174 429 L HN 0.640 nan 8.230 nan 0.000 0.438 430 E N 2.967 123.275 120.200 0.180 0.000 2.398 430 E HA 0.031 4.381 4.350 -0.002 0.000 0.263 430 E C 0.471 177.249 176.600 0.296 0.000 1.046 430 E CA -0.086 56.447 56.400 0.222 0.000 0.908 430 E CB 0.659 30.512 29.700 0.255 0.000 0.963 430 E HN 0.324 nan 8.360 nan 0.000 0.431 431 K N 1.100 121.618 120.400 0.197 0.000 2.314 431 K HA 0.062 4.381 4.320 -0.002 0.000 0.198 431 K C 0.170 176.886 176.600 0.193 0.000 1.045 431 K CA 0.621 57.022 56.287 0.189 0.000 0.988 431 K CB 0.488 33.040 32.500 0.086 0.000 0.783 431 K HN 0.364 nan 8.250 nan 0.000 0.484 432 E N 0.796 121.008 120.200 0.020 0.000 2.293 432 E HA 0.312 4.662 4.350 -0.002 0.000 0.270 432 E C -2.648 173.550 176.600 -0.669 0.000 0.879 432 E CA -2.626 53.605 56.400 -0.282 0.000 0.756 432 E CB 1.923 31.535 29.700 -0.146 0.000 1.208 432 E HN -0.125 nan 8.360 nan 0.000 0.428 433 P HA 0.108 nan 4.420 nan 0.000 0.267 433 P C -0.022 177.086 177.300 -0.320 0.000 1.200 433 P CA 0.167 62.759 63.100 -0.847 0.000 0.772 433 P CB 0.530 31.894 31.700 -0.560 0.000 0.855 434 I N 1.889 122.364 120.570 -0.159 0.000 2.395 434 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 434 I C 0.568 176.656 176.117 -0.048 0.000 1.023 434 I CA -0.943 60.317 61.300 -0.066 0.000 1.350 434 I CB 0.955 38.951 38.000 -0.006 0.000 1.409 434 I HN 0.016 nan 8.210 nan 0.000 0.507 435 V N 6.087 125.977 119.914 -0.041 0.000 2.488 435 V HA 0.332 4.451 4.120 -0.002 0.000 0.277 435 V C 1.115 177.202 176.094 -0.011 0.000 1.046 435 V CA 0.692 62.976 62.300 -0.027 0.000 0.986 435 V CB 0.503 32.310 31.823 -0.026 0.000 0.989 435 V HN 1.155 nan 8.190 nan 0.000 0.475 436 G N 4.024 112.822 108.800 -0.004 0.000 2.143 436 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.249 436 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.249 436 G C 0.198 175.106 174.900 0.013 0.000 0.981 436 G CA 0.102 45.205 45.100 0.004 0.000 0.665 436 G HN 1.451 nan 8.290 nan 0.000 0.528 437 A N -0.291 122.540 122.820 0.018 0.000 2.337 437 A HA 0.775 5.094 4.320 -0.002 0.000 0.329 437 A C 0.201 177.817 177.584 0.053 0.000 1.146 437 A CA 0.043 52.102 52.037 0.037 0.000 0.800 437 A CB 0.958 19.980 19.000 0.037 0.000 1.220 437 A HN 0.567 nan 8.150 nan 0.000 0.472 438 E N 1.079 121.331 120.200 0.086 0.000 2.415 438 E HA 0.194 4.543 4.350 -0.002 0.000 0.263 438 E C -0.594 176.095 176.600 0.149 0.000 0.995 438 E CA 0.245 56.700 56.400 0.092 0.000 0.915 438 E CB 0.414 30.190 29.700 0.126 0.000 0.951 438 E HN 0.536 nan 8.360 nan 0.000 0.449 439 T N 5.396 119.981 114.554 0.052 0.000 2.733 439 T HA 0.265 4.614 4.350 -0.002 0.000 0.294 439 T C -0.777 173.915 174.700 -0.014 0.000 0.956 439 T CA -0.288 61.834 62.100 0.037 0.000 0.987 439 T CB -0.053 68.804 68.868 -0.017 0.000 0.920 439 T HN 0.225 nan 8.240 nan 0.000 0.470 440 F N 2.836 122.697 119.950 -0.149 0.000 2.415 440 F HA 0.434 4.960 4.527 -0.001 0.000 0.348 440 F C -0.088 175.619 175.800 -0.154 0.000 1.119 440 F CA -1.217 56.720 58.000 -0.105 0.000 1.069 440 F CB 0.763 39.649 39.000 -0.190 0.000 1.124 440 F HN 0.498 nan 8.300 nan 0.000 0.472 441 Y N 2.898 123.285 120.300 0.144 0.000 2.335 441 Y HA 0.541 5.090 4.550 -0.001 0.000 0.339 441 Y C 0.053 176.044 175.900 0.152 0.000 0.987 441 Y CA -1.043 57.119 58.100 0.104 0.000 1.140 441 Y CB 1.307 39.790 38.460 0.038 0.000 1.173 441 Y HN 0.393 nan 8.280 nan 0.000 0.486 442 V N -0.166 119.888 119.914 0.233 0.000 2.815 442 V HA 0.870 4.989 4.120 -0.002 0.000 0.314 442 V C -1.090 175.086 176.094 0.136 0.000 1.064 442 V CA -0.571 61.853 62.300 0.206 0.000 0.952 442 V CB 2.189 34.120 31.823 0.179 0.000 1.020 442 V HN 0.666 nan 8.190 nan 0.000 0.439 443 D N 0.539 121.010 120.400 0.120 0.000 2.663 443 D HA 0.717 5.356 4.640 -0.002 0.000 0.233 443 D C -0.374 175.973 176.300 0.079 0.000 1.240 443 D CA 0.476 54.523 54.000 0.079 0.000 0.774 443 D CB 2.229 43.052 40.800 0.039 0.000 1.443 443 D HN 1.137 nan 8.370 nan 0.000 0.441 444 G N -0.349 108.495 108.800 0.073 0.000 2.569 444 G HA2 0.856 4.815 3.960 -0.002 0.000 0.300 444 G HA3 0.856 4.815 3.960 -0.002 0.000 0.300 444 G C -1.478 173.456 174.900 0.057 0.000 1.269 444 G CA -0.458 44.683 45.100 0.067 0.000 0.959 444 G HN 0.616 nan 8.290 nan 0.000 0.478 445 A N -0.849 122.001 122.820 0.049 0.000 2.488 445 A HA 0.921 5.240 4.320 -0.002 0.000 0.298 445 A C -0.528 177.078 177.584 0.036 0.000 1.044 445 A CA 0.016 52.080 52.037 0.045 0.000 0.693 445 A CB 1.557 20.584 19.000 0.044 0.000 1.272 445 A HN 2.181 nan 8.150 nan 0.000 0.402 446 A N 1.943 124.781 122.820 0.032 0.000 2.414 446 A HA 0.749 5.068 4.320 -0.002 0.000 0.306 446 A C -0.807 176.789 177.584 0.019 0.000 1.054 446 A CA -0.681 51.370 52.037 0.023 0.000 0.724 446 A CB 1.198 20.209 19.000 0.019 0.000 1.267 446 A HN 0.764 nan 8.150 nan 0.000 0.418 447 N N 1.267 119.976 118.700 0.015 0.000 2.422 447 N HA 0.127 4.866 4.740 -0.002 0.000 0.266 447 N C 0.982 176.498 175.510 0.009 0.000 1.007 447 N CA -0.403 52.654 53.050 0.012 0.000 0.941 447 N CB 1.062 39.555 38.487 0.011 0.000 1.115 447 N HN 0.747 nan 8.380 nan 0.000 0.492 448 R N 2.621 123.125 120.500 0.007 0.000 2.236 448 R HA 0.049 4.388 4.340 -0.002 0.000 0.208 448 R C 0.682 176.984 176.300 0.004 0.000 1.036 448 R CA 0.520 56.623 56.100 0.004 0.000 1.001 448 R CB 0.176 30.477 30.300 0.002 0.000 0.896 448 R HN 0.516 nan 8.270 nan 0.000 0.464 449 E N 1.615 121.817 120.200 0.004 0.000 2.016 449 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 449 E C 1.914 178.517 176.600 0.005 0.000 0.985 449 E CA 2.049 58.451 56.400 0.004 0.000 0.802 449 E CB -0.228 29.474 29.700 0.004 0.000 0.762 449 E HN 0.502 nan 8.360 nan 0.000 0.448 450 T N -1.881 112.676 114.554 0.006 0.000 3.044 450 T HA 0.168 4.517 4.350 -0.002 0.000 0.250 450 T C 0.713 175.418 174.700 0.007 0.000 1.081 450 T CA 0.232 62.336 62.100 0.006 0.000 1.040 450 T CB 0.153 69.025 68.868 0.007 0.000 0.962 450 T HN -0.027 nan 8.240 nan 0.000 0.506 451 K N 0.055 120.460 120.400 0.008 0.000 3.274 451 K HA -0.106 4.213 4.320 -0.002 0.000 0.300 451 K C -0.366 176.241 176.600 0.012 0.000 1.230 451 K CA 0.492 56.784 56.287 0.009 0.000 0.884 451 K CB -2.401 30.104 32.500 0.008 0.000 1.242 451 K HN 0.534 nan 8.250 nan 0.000 0.467 452 L N -0.196 121.035 121.223 0.012 0.000 2.375 452 L HA 0.612 4.951 4.340 -0.002 0.000 0.271 452 L C 1.043 177.923 176.870 0.017 0.000 1.107 452 L CA 0.055 54.903 54.840 0.014 0.000 0.806 452 L CB 1.437 43.503 42.059 0.012 0.000 1.146 452 L HN 0.233 nan 8.230 nan 0.000 0.447 453 G N 1.632 110.444 108.800 0.020 0.000 2.682 453 G HA2 0.593 4.552 3.960 -0.002 0.000 0.290 453 G HA3 0.593 4.552 3.960 -0.002 0.000 0.290 453 G C -1.784 173.131 174.900 0.025 0.000 1.425 453 G CA -0.609 44.505 45.100 0.024 0.000 0.807 453 G HN 0.418 nan 8.290 nan 0.000 0.482 454 K N -0.630 119.786 120.400 0.028 0.000 2.422 454 K HA 0.727 5.046 4.320 -0.002 0.000 0.251 454 K C -0.903 175.719 176.600 0.036 0.000 0.933 454 K CA -0.673 55.629 56.287 0.025 0.000 0.798 454 K CB 2.658 35.167 32.500 0.015 0.000 1.238 454 K HN 0.761 nan 8.250 nan 0.000 0.428 455 A N 1.358 124.201 122.820 0.039 0.000 2.371 455 A HA 0.912 5.231 4.320 -0.002 0.000 0.311 455 A C -0.591 177.016 177.584 0.038 0.000 1.068 455 A CA -0.473 51.599 52.037 0.057 0.000 0.744 455 A CB 1.762 20.813 19.000 0.085 0.000 1.239 455 A HN 0.788 nan 8.150 nan 0.000 0.435 456 G N -0.215 108.616 108.800 0.052 0.000 2.619 456 G HA2 0.699 4.658 3.960 -0.002 0.000 0.305 456 G HA3 0.699 4.658 3.960 -0.002 0.000 0.305 456 G C -1.528 173.442 174.900 0.116 0.000 1.330 456 G CA 0.013 45.108 45.100 -0.007 0.000 0.789 456 G HN 1.828 nan 8.290 nan 0.000 0.487 457 Y N -1.633 118.729 120.300 0.103 0.000 2.597 457 Y HA 0.796 5.346 4.550 -0.002 0.000 0.340 457 Y C -0.636 175.306 175.900 0.069 0.000 1.097 457 Y CA -1.696 56.487 58.100 0.138 0.000 1.037 457 Y CB 1.477 40.108 38.460 0.285 0.000 1.305 457 Y HN 1.076 nan 8.280 nan 0.000 0.463 458 V N -0.383 119.721 119.914 0.316 0.000 2.823 458 V HA 0.957 5.076 4.120 -0.002 0.000 0.312 458 V C -0.352 175.827 176.094 0.141 0.000 1.072 458 V CA -0.131 62.274 62.300 0.174 0.000 0.937 458 V CB 1.166 33.016 31.823 0.045 0.000 1.013 458 V HN 1.345 nan 8.190 nan 0.000 0.430 459 T N -0.076 114.465 114.554 -0.022 0.000 2.926 459 T HA 0.394 4.743 4.350 -0.002 0.000 0.289 459 T C 0.909 175.580 174.700 -0.048 0.000 1.054 459 T CA -0.121 61.874 62.100 -0.174 0.000 1.015 459 T CB 1.732 70.232 68.868 -0.614 0.000 1.167 459 T HN 0.969 nan 8.240 nan 0.000 0.526 460 N N 0.952 119.644 118.700 -0.013 0.000 2.453 460 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 460 N C 1.027 176.521 175.510 -0.026 0.000 1.041 460 N CA 0.483 53.543 53.050 0.017 0.000 0.900 460 N CB -0.248 38.272 38.487 0.054 0.000 0.961 460 N HN 0.660 nan 8.380 nan 0.000 0.443 461 R N -0.277 120.185 120.500 -0.064 0.000 2.466 461 R HA 0.206 4.546 4.340 -0.002 0.000 0.279 461 R C 0.632 176.904 176.300 -0.047 0.000 0.976 461 R CA 0.348 56.418 56.100 -0.051 0.000 1.081 461 R CB 0.139 30.405 30.300 -0.057 0.000 1.215 461 R HN 0.313 nan 8.270 nan 0.000 0.546 462 G N 1.910 110.682 108.800 -0.048 0.000 2.153 462 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.252 462 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.252 462 G C 0.175 175.060 174.900 -0.025 0.000 0.994 462 G CA 0.308 45.388 45.100 -0.034 0.000 0.698 462 G HN 0.345 nan 8.290 nan 0.000 0.521 463 R N 0.006 120.486 120.500 -0.032 0.000 2.560 463 R HA 0.688 5.027 4.340 -0.002 0.000 0.270 463 R C 0.211 176.556 176.300 0.075 0.000 1.074 463 R CA -0.078 56.037 56.100 0.025 0.000 1.140 463 R CB 0.540 30.856 30.300 0.026 0.000 1.073 463 R HN 0.340 nan 8.270 nan 0.000 0.527 464 Q N 1.886 121.724 119.800 0.063 0.000 2.426 464 Q HA 0.306 4.645 4.340 -0.002 0.000 0.278 464 Q C -1.916 173.893 176.000 -0.319 0.000 1.007 464 Q CA -0.727 55.010 55.803 -0.110 0.000 0.850 464 Q CB 2.011 30.703 28.738 -0.076 0.000 1.427 464 Q HN 0.585 nan 8.270 nan 0.000 0.391 465 K N 1.596 121.639 120.400 -0.596 0.000 2.589 465 K HA 0.532 4.851 4.320 -0.002 0.000 0.265 465 K C -1.985 174.387 176.600 -0.379 0.000 0.935 465 K CA -0.482 55.494 56.287 -0.518 0.000 0.850 465 K CB 2.050 34.132 32.500 -0.696 0.000 1.372 465 K HN 0.366 nan 8.250 nan 0.000 0.420 466 V N 2.443 122.239 119.914 -0.195 0.000 2.760 466 V HA 0.555 4.674 4.120 -0.002 0.000 0.309 466 V C -0.874 175.183 176.094 -0.062 0.000 1.077 466 V CA -0.958 61.276 62.300 -0.110 0.000 0.910 466 V CB 1.798 33.578 31.823 -0.071 0.000 1.008 466 V HN 0.478 nan 8.190 nan 0.000 0.424 467 V N 2.478 122.375 119.914 -0.028 0.000 2.487 467 V HA 0.479 4.598 4.120 -0.002 0.000 0.298 467 V C 0.240 176.341 176.094 0.012 0.000 1.028 467 V CA -0.340 61.959 62.300 -0.001 0.000 0.860 467 V CB 2.293 34.128 31.823 0.020 0.000 0.991 467 V HN 0.975 nan 8.190 nan 0.000 0.427 468 T N 6.587 121.148 114.554 0.012 0.000 2.897 468 T HA 0.682 5.031 4.350 -0.002 0.000 0.294 468 T C -0.302 174.412 174.700 0.024 0.000 1.004 468 T CA -0.053 62.056 62.100 0.016 0.000 1.106 468 T CB 0.548 69.422 68.868 0.010 0.000 0.949 468 T HN 0.369 nan 8.240 nan 0.000 0.520 469 L N 1.879 123.118 121.223 0.026 0.000 2.354 469 L HA 0.521 4.860 4.340 -0.002 0.000 0.264 469 L C 1.400 178.284 176.870 0.023 0.000 1.008 469 L CA -0.909 53.948 54.840 0.029 0.000 0.819 469 L CB 2.239 44.321 42.059 0.037 0.000 1.339 469 L HN 0.813 nan 8.230 nan 0.000 0.420 470 T N -4.138 110.429 114.554 0.022 0.000 3.071 470 T HA 0.077 4.426 4.350 -0.002 0.000 0.239 470 T C 0.353 175.062 174.700 0.016 0.000 0.997 470 T CA 0.252 62.362 62.100 0.017 0.000 1.134 470 T CB 0.103 68.980 68.868 0.015 0.000 0.928 470 T HN 0.463 nan 8.240 nan 0.000 0.453 471 D N 1.366 121.776 120.400 0.017 0.000 2.517 471 D HA 0.458 5.097 4.640 -0.002 0.000 0.301 471 D C -0.786 175.524 176.300 0.017 0.000 1.202 471 D CA -0.141 53.867 54.000 0.015 0.000 0.910 471 D CB 0.872 41.679 40.800 0.013 0.000 1.021 471 D HN 0.286 nan 8.370 nan 0.000 0.499 472 T N 0.127 114.691 114.554 0.017 0.000 2.888 472 T HA 0.760 5.109 4.350 -0.002 0.000 0.288 472 T C -0.439 174.269 174.700 0.014 0.000 1.063 472 T CA -0.394 61.718 62.100 0.020 0.000 1.010 472 T CB 1.341 70.225 68.868 0.028 0.000 1.214 472 T HN 0.270 nan 8.240 nan 0.000 0.533 473 T N -0.413 114.148 114.554 0.012 0.000 2.907 473 T HA 0.428 4.777 4.350 -0.002 0.000 0.290 473 T C 0.972 175.672 174.700 -0.000 0.000 1.066 473 T CA -0.791 61.308 62.100 -0.002 0.000 1.012 473 T CB 1.092 69.948 68.868 -0.020 0.000 1.184 473 T HN 0.569 nan 8.240 nan 0.000 0.522 474 N N 0.224 118.917 118.700 -0.013 0.000 2.061 474 N HA -0.177 4.562 4.740 -0.002 0.000 0.193 474 N C 2.042 177.548 175.510 -0.007 0.000 1.030 474 N CA 1.713 54.761 53.050 -0.003 0.000 0.856 474 N CB -0.252 38.228 38.487 -0.011 0.000 1.023 474 N HN 0.623 nan 8.380 nan 0.000 0.424 475 Q N 0.615 120.366 119.800 -0.082 0.000 2.084 475 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 475 Q C 1.764 177.804 176.000 0.066 0.000 0.978 475 Q CA 1.177 56.900 55.803 -0.133 0.000 0.844 475 Q CB -0.007 28.404 28.738 -0.545 0.000 0.898 475 Q HN 0.371 nan 8.270 nan 0.000 0.426 476 K N -0.040 120.389 120.400 0.049 0.000 2.097 476 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 476 K C 2.356 179.011 176.600 0.091 0.000 1.049 476 K CA 1.717 58.055 56.287 0.085 0.000 0.933 476 K CB -0.203 32.330 32.500 0.056 0.000 0.717 476 K HN 0.360 nan 8.250 nan 0.000 0.442 477 T N -0.347 114.252 114.554 0.075 0.000 2.867 477 T HA -0.086 4.263 4.350 -0.002 0.000 0.268 477 T C 1.659 176.421 174.700 0.103 0.000 1.057 477 T CA 0.824 62.973 62.100 0.081 0.000 1.136 477 T CB -0.045 68.860 68.868 0.062 0.000 0.874 477 T HN 0.091 nan 8.240 nan 0.000 0.466 478 E N 1.012 121.282 120.200 0.118 0.000 2.072 478 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 478 E C 2.185 178.872 176.600 0.145 0.000 0.985 478 E CA 0.628 57.112 56.400 0.140 0.000 0.801 478 E CB -0.348 29.457 29.700 0.175 0.000 0.750 478 E HN 0.362 nan 8.360 nan 0.000 0.452 479 L N 1.114 122.430 121.223 0.155 0.000 2.056 479 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 479 L C 2.486 179.436 176.870 0.133 0.000 1.078 479 L CA 1.485 56.399 54.840 0.123 0.000 0.749 479 L CB -1.006 41.123 42.059 0.116 0.000 0.901 479 L HN 0.082 nan 8.230 nan 0.000 0.433 480 Q N -0.714 119.170 119.800 0.140 0.000 2.084 480 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 480 Q C 2.276 178.392 176.000 0.194 0.000 0.978 480 Q CA 1.940 57.850 55.803 0.180 0.000 0.844 480 Q CB -0.266 28.555 28.738 0.138 0.000 0.898 480 Q HN 0.473 nan 8.270 nan 0.000 0.426 481 A N 0.094 123.007 122.820 0.155 0.000 1.883 481 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 481 A C 2.095 179.775 177.584 0.160 0.000 1.186 481 A CA 1.575 53.710 52.037 0.163 0.000 0.624 481 A CB -0.800 18.288 19.000 0.146 0.000 0.822 481 A HN 0.472 nan 8.150 nan 0.000 0.444 482 I N -2.027 118.619 120.570 0.127 0.000 2.226 482 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 482 I C 2.470 178.630 176.117 0.070 0.000 1.100 482 I CA 1.616 62.960 61.300 0.073 0.000 1.374 482 I CB -0.364 37.669 38.000 0.055 0.000 1.057 482 I HN 0.535 nan 8.210 nan 0.000 0.413 483 Y N 1.501 121.794 120.300 -0.012 0.000 2.224 483 Y HA -0.209 4.340 4.550 -0.002 0.000 0.289 483 Y C 2.258 178.147 175.900 -0.017 0.000 1.146 483 Y CA 1.393 59.477 58.100 -0.028 0.000 1.182 483 Y CB -0.368 38.089 38.460 -0.006 0.000 0.983 483 Y HN 0.031 nan 8.280 nan 0.000 0.524 484 L N -0.551 120.643 121.223 -0.048 0.000 2.017 484 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 484 L C 2.732 179.549 176.870 -0.089 0.000 1.073 484 L CA 1.375 56.194 54.840 -0.034 0.000 0.745 484 L CB -0.949 41.241 42.059 0.218 0.000 0.894 484 L HN 0.328 nan 8.230 nan 0.000 0.432 485 A N -0.213 122.519 122.820 -0.148 0.000 1.940 485 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 485 A C 2.196 179.288 177.584 -0.819 0.000 1.176 485 A CA 1.473 53.111 52.037 -0.665 0.000 0.631 485 A CB -0.628 18.099 19.000 -0.457 0.000 0.814 485 A HN 0.395 nan 8.150 nan 0.000 0.446 486 L N -1.185 119.767 121.223 -0.451 0.000 2.072 486 L HA -0.204 4.135 4.340 -0.002 0.000 0.205 486 L C 2.863 179.533 176.870 -0.334 0.000 1.079 486 L CA 1.339 55.962 54.840 -0.361 0.000 0.752 486 L CB -0.522 41.422 42.059 -0.191 0.000 0.906 486 L HN 0.456 nan 8.230 nan 0.000 0.436 487 Q N -0.187 119.394 119.800 -0.365 0.000 2.084 487 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 487 Q C 0.818 176.702 176.000 -0.193 0.000 0.978 487 Q CA 1.420 57.043 55.803 -0.300 0.000 0.844 487 Q CB 0.057 28.560 28.738 -0.392 0.000 0.898 487 Q HN 0.461 nan 8.270 nan 0.000 0.426 488 D N -1.358 118.921 120.400 -0.202 0.000 2.363 488 D HA 0.024 4.663 4.640 -0.002 0.000 0.214 488 D C 1.224 177.485 176.300 -0.066 0.000 1.093 488 D CA 0.299 54.260 54.000 -0.065 0.000 0.837 488 D CB 0.524 41.389 40.800 0.109 0.000 0.948 488 D HN 0.151 nan 8.370 nan 0.000 0.507 489 S N -0.694 114.858 115.700 -0.247 0.000 2.468 489 S HA 0.414 4.883 4.470 -0.002 0.000 0.226 489 S C 1.348 175.914 174.600 -0.057 0.000 1.051 489 S CA 0.353 58.412 58.200 -0.235 0.000 0.943 489 S CB 0.530 63.333 63.200 -0.662 0.000 0.810 489 S HN 0.332 nan 8.310 nan 0.000 0.509 490 G N 1.053 109.806 108.800 -0.079 0.000 2.631 490 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.504 490 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.504 490 G C -0.093 174.782 174.900 -0.043 0.000 1.306 490 G CA -0.334 44.744 45.100 -0.036 0.000 0.897 490 G HN 0.296 nan 8.290 nan 0.000 0.520 491 L N 0.748 121.960 121.223 -0.019 0.000 2.131 491 L HA 0.167 4.506 4.340 -0.002 0.000 0.210 491 L C 1.610 178.473 176.870 -0.011 0.000 1.092 491 L CA 1.996 56.828 54.840 -0.013 0.000 0.759 491 L CB -0.641 41.419 42.059 0.001 0.000 0.903 491 L HN 0.657 nan 8.230 nan 0.000 0.435 492 E N -1.331 118.867 120.200 -0.004 0.000 2.210 492 E HA 0.608 4.957 4.350 -0.002 0.000 0.266 492 E C -1.273 175.332 176.600 0.007 0.000 0.883 492 E CA -0.436 55.967 56.400 0.006 0.000 0.761 492 E CB 2.528 32.238 29.700 0.016 0.000 1.156 492 E HN -0.207 nan 8.360 nan 0.000 0.412 493 V N 2.079 121.996 119.914 0.005 0.000 2.851 493 V HA 0.350 4.469 4.120 -0.002 0.000 0.307 493 V C -0.721 175.403 176.094 0.051 0.000 1.129 493 V CA -1.235 61.068 62.300 0.005 0.000 0.932 493 V CB 2.129 33.877 31.823 -0.125 0.000 1.024 493 V HN 0.614 nan 8.190 nan 0.000 0.426 494 N N 3.643 122.398 118.700 0.091 0.000 2.425 494 N HA 0.665 5.404 4.740 -0.002 0.000 0.268 494 N C -1.092 174.455 175.510 0.063 0.000 0.991 494 N CA -0.213 52.907 53.050 0.116 0.000 0.931 494 N CB 2.374 40.924 38.487 0.104 0.000 1.130 494 N HN 0.627 nan 8.380 nan 0.000 0.493 495 I N 1.533 122.110 120.570 0.010 0.000 2.436 495 I HA 0.271 4.440 4.170 -0.002 0.000 0.289 495 I C -0.146 175.918 176.117 -0.089 0.000 1.010 495 I CA -1.132 60.142 61.300 -0.043 0.000 1.098 495 I CB 2.230 40.187 38.000 -0.072 0.000 1.266 495 I HN 0.080 nan 8.210 nan 0.000 0.434 496 V N 5.244 125.067 119.914 -0.153 0.000 2.409 496 V HA 0.626 4.745 4.120 -0.002 0.000 0.291 496 V C -0.483 175.577 176.094 -0.056 0.000 1.020 496 V CA 0.204 62.412 62.300 -0.154 0.000 0.848 496 V CB 1.741 33.384 31.823 -0.300 0.000 0.990 496 V HN 0.839 nan 8.190 nan 0.000 0.430 497 T N 3.135 117.679 114.554 -0.016 0.000 2.932 497 T HA 0.529 4.878 4.350 -0.002 0.000 0.289 497 T C 0.121 174.788 174.700 -0.055 0.000 1.039 497 T CA 0.163 62.281 62.100 0.029 0.000 1.024 497 T CB 1.694 70.620 68.868 0.096 0.000 1.090 497 T HN 0.983 nan 8.240 nan 0.000 0.496 498 D N 0.738 121.113 120.400 -0.043 0.000 2.402 498 D HA 0.201 4.840 4.640 -0.002 0.000 0.216 498 D C 0.271 176.732 176.300 0.268 0.000 1.128 498 D CA -0.222 53.684 54.000 -0.158 0.000 0.833 498 D CB 0.181 40.875 40.800 -0.178 0.000 0.971 498 D HN 0.229 nan 8.370 nan 0.000 0.503 499 S N 0.273 116.176 115.700 0.338 0.000 2.404 499 S HA 0.126 4.595 4.470 -0.002 0.000 0.309 499 S C 0.973 175.797 174.600 0.374 0.000 1.076 499 S CA -0.510 57.903 58.200 0.354 0.000 1.095 499 S CB 0.963 64.320 63.200 0.261 0.000 0.972 499 S HN 0.121 nan 8.310 nan 0.000 0.484 500 Q N 3.048 123.017 119.800 0.281 0.000 2.167 500 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 500 Q C 1.220 177.241 176.000 0.034 0.000 0.970 500 Q CA 1.476 57.256 55.803 -0.039 0.000 0.855 500 Q CB -0.212 28.390 28.738 -0.227 0.000 0.911 500 Q HN 0.993 nan 8.270 nan 0.000 0.438 501 Y N 1.064 121.372 120.300 0.013 0.000 2.097 501 Y HA -0.303 4.246 4.550 -0.002 0.000 0.282 501 Y C 2.204 178.118 175.900 0.024 0.000 1.152 501 Y CA 1.754 59.865 58.100 0.019 0.000 1.136 501 Y CB -0.509 37.976 38.460 0.042 0.000 0.975 501 Y HN 0.059 nan 8.280 nan 0.000 0.498 502 A N 1.028 123.832 122.820 -0.028 0.000 1.902 502 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 502 A C 2.441 179.961 177.584 -0.106 0.000 1.181 502 A CA 1.655 53.612 52.037 -0.132 0.000 0.623 502 A CB -1.249 17.788 19.000 0.062 0.000 0.818 502 A HN 0.646 nan 8.150 nan 0.000 0.443 503 L N -0.567 120.646 121.223 -0.016 0.000 1.989 503 L HA -0.190 4.149 4.340 -0.002 0.000 0.211 503 L C 2.638 179.480 176.870 -0.046 0.000 1.071 503 L CA 2.014 56.846 54.840 -0.014 0.000 0.749 503 L CB -1.041 41.020 42.059 0.003 0.000 0.890 503 L HN 0.481 nan 8.230 nan 0.000 0.431 504 G N 0.088 108.839 108.800 -0.082 0.000 2.446 504 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 504 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 504 G C 1.530 176.430 174.900 0.000 0.000 1.168 504 G CA 1.106 46.174 45.100 -0.053 0.000 0.771 504 G HN 0.418 nan 8.290 nan 0.000 0.551 505 I N 0.463 120.959 120.570 -0.124 0.000 2.127 505 I HA -0.177 3.992 4.170 -0.002 0.000 0.241 505 I C 2.698 178.809 176.117 -0.010 0.000 1.075 505 I CA 1.102 62.320 61.300 -0.136 0.000 1.334 505 I CB -0.271 37.456 38.000 -0.456 0.000 1.040 505 I HN 0.146 nan 8.210 nan 0.000 0.405 506 I N 0.067 120.626 120.570 -0.018 0.000 2.315 506 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 506 I C 2.542 178.759 176.117 0.167 0.000 1.117 506 I CA 1.242 62.587 61.300 0.076 0.000 1.404 506 I CB -0.396 37.617 38.000 0.021 0.000 1.071 506 I HN 0.272 nan 8.210 nan 0.000 0.419 507 Q N 0.506 120.382 119.800 0.127 0.000 2.291 507 Q HA -0.122 4.217 4.340 -0.002 0.000 0.206 507 Q C 1.989 178.130 176.000 0.235 0.000 0.976 507 Q CA 1.312 57.207 55.803 0.154 0.000 0.875 507 Q CB -0.121 28.681 28.738 0.107 0.000 0.927 507 Q HN 0.573 nan 8.270 nan 0.000 0.450 508 A N 0.300 123.297 122.820 0.294 0.000 2.302 508 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 508 A C 0.044 177.836 177.584 0.346 0.000 1.243 508 A CA -0.103 52.188 52.037 0.422 0.000 0.856 508 A CB -0.046 19.257 19.000 0.506 0.000 0.893 508 A HN 0.377 nan 8.150 nan 0.000 0.491 509 Q N -0.672 119.261 119.800 0.221 0.000 2.431 509 Q HA -0.139 4.200 4.340 -0.002 0.000 0.344 509 Q C -2.295 173.678 176.000 -0.045 0.000 1.384 509 Q CA 0.414 56.199 55.803 -0.030 0.000 0.984 509 Q CB -1.552 27.089 28.738 -0.163 0.000 1.204 509 Q HN 0.572 nan 8.270 nan 0.000 0.392 510 P HA -0.013 nan 4.420 nan 0.000 0.275 510 P C -0.152 177.233 177.300 0.142 0.000 1.228 510 P CA 0.277 63.446 63.100 0.115 0.000 0.786 510 P CB 0.843 32.639 31.700 0.161 0.000 0.927 511 D N 0.177 120.625 120.400 0.080 0.000 2.441 511 D HA 0.018 4.657 4.640 -0.002 0.000 0.210 511 D C 0.295 176.599 176.300 0.007 0.000 1.102 511 D CA 0.310 54.345 54.000 0.058 0.000 0.840 511 D CB 0.242 41.072 40.800 0.050 0.000 0.990 511 D HN 0.504 nan 8.370 nan 0.000 0.505 512 Q N -1.257 118.569 119.800 0.042 0.000 2.418 512 Q HA 0.652 4.991 4.340 -0.002 0.000 0.282 512 Q C -1.441 174.608 176.000 0.080 0.000 1.044 512 Q CA -0.999 54.823 55.803 0.032 0.000 0.813 512 Q CB 2.089 30.837 28.738 0.016 0.000 1.428 512 Q HN -0.057 nan 8.270 nan 0.000 0.402 513 S N -0.159 115.585 115.700 0.074 0.000 2.550 513 S HA 0.230 4.699 4.470 -0.002 0.000 0.270 513 S C -0.365 174.272 174.600 0.061 0.000 1.145 513 S CA -0.423 57.852 58.200 0.125 0.000 0.852 513 S CB 2.012 65.362 63.200 0.250 0.000 1.119 513 S HN 0.742 nan 8.310 nan 0.000 0.465 514 E N 0.917 121.135 120.200 0.031 0.000 2.347 514 E HA 0.036 4.385 4.350 -0.002 0.000 0.196 514 E C 0.267 176.888 176.600 0.035 0.000 1.008 514 E CA 0.366 56.772 56.400 0.009 0.000 0.852 514 E CB 0.234 29.917 29.700 -0.028 0.000 0.783 514 E HN 0.391 nan 8.360 nan 0.000 0.505 515 S N 0.343 116.095 115.700 0.087 0.000 2.499 515 S HA 0.053 4.522 4.470 -0.002 0.000 0.279 515 S C 0.800 175.418 174.600 0.031 0.000 1.219 515 S CA -0.564 57.684 58.200 0.080 0.000 1.062 515 S CB 1.452 64.742 63.200 0.149 0.000 0.978 515 S HN 0.048 nan 8.310 nan 0.000 0.489 516 E N 3.873 124.071 120.200 -0.004 0.000 2.152 516 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 516 E C 1.595 178.136 176.600 -0.099 0.000 0.983 516 E CA 1.097 57.471 56.400 -0.044 0.000 0.818 516 E CB -0.318 29.357 29.700 -0.042 0.000 0.758 516 E HN 0.664 nan 8.360 nan 0.000 0.467 517 L N -0.229 120.937 121.223 -0.095 0.000 2.046 517 L HA -0.103 4.237 4.340 -0.002 0.000 0.208 517 L C 2.162 178.916 176.870 -0.193 0.000 1.077 517 L CA 1.494 56.226 54.840 -0.179 0.000 0.747 517 L CB -0.643 41.361 42.059 -0.090 0.000 0.896 517 L HN 0.113 nan 8.230 nan 0.000 0.432 518 V N -0.056 119.807 119.914 -0.086 0.000 2.427 518 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 518 V C 2.185 178.231 176.094 -0.080 0.000 1.051 518 V CA 2.076 64.328 62.300 -0.080 0.000 1.048 518 V CB -0.988 30.812 31.823 -0.038 0.000 0.666 518 V HN 0.544 nan 8.190 nan 0.000 0.456 519 N N -0.345 118.314 118.700 -0.068 0.000 2.223 519 N HA -0.195 4.544 4.740 -0.002 0.000 0.185 519 N C 1.935 177.375 175.510 -0.117 0.000 1.016 519 N CA 1.017 54.024 53.050 -0.072 0.000 0.863 519 N CB -0.115 38.337 38.487 -0.059 0.000 0.983 519 N HN 0.577 nan 8.380 nan 0.000 0.429 520 Q N 0.284 119.961 119.800 -0.205 0.000 2.123 520 Q HA -0.026 4.313 4.340 -0.002 0.000 0.199 520 Q C 1.867 177.744 176.000 -0.205 0.000 0.966 520 Q CA 0.812 56.439 55.803 -0.294 0.000 0.845 520 Q CB 0.090 28.419 28.738 -0.682 0.000 0.907 520 Q HN 0.466 nan 8.270 nan 0.000 0.439 521 I N 0.338 120.785 120.570 -0.205 0.000 2.202 521 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 521 I C 2.073 178.132 176.117 -0.096 0.000 1.091 521 I CA 1.042 62.306 61.300 -0.060 0.000 1.368 521 I CB -0.171 37.788 38.000 -0.069 0.000 1.058 521 I HN 0.180 nan 8.210 nan 0.000 0.410 522 I N 1.006 121.517 120.570 -0.099 0.000 2.208 522 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 522 I C 2.715 178.776 176.117 -0.093 0.000 1.097 522 I CA 1.825 63.071 61.300 -0.090 0.000 1.363 522 I CB -0.568 37.445 38.000 0.021 0.000 1.051 522 I HN 0.378 nan 8.210 nan 0.000 0.413 523 E N 0.874 121.034 120.200 -0.066 0.000 2.110 523 E HA -0.279 4.070 4.350 -0.002 0.000 0.193 523 E C 1.949 178.533 176.600 -0.027 0.000 0.988 523 E CA 1.135 57.508 56.400 -0.046 0.000 0.804 523 E CB -0.220 29.459 29.700 -0.035 0.000 0.745 523 E HN 0.528 nan 8.360 nan 0.000 0.458 524 Q N 0.482 120.273 119.800 -0.016 0.000 2.123 524 Q HA 0.009 4.348 4.340 -0.002 0.000 0.199 524 Q C 2.518 178.462 176.000 -0.094 0.000 0.966 524 Q CA 0.762 56.551 55.803 -0.023 0.000 0.845 524 Q CB -0.071 28.684 28.738 0.029 0.000 0.907 524 Q HN 0.419 nan 8.270 nan 0.000 0.439 525 L N 0.109 121.213 121.223 -0.197 0.000 2.141 525 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 525 L C 2.238 178.994 176.870 -0.190 0.000 1.094 525 L CA 0.737 55.372 54.840 -0.343 0.000 0.763 525 L CB -0.290 41.252 42.059 -0.862 0.000 0.908 525 L HN 0.149 nan 8.230 nan 0.000 0.437 526 I N -0.584 119.950 120.570 -0.060 0.000 2.353 526 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 526 I C 2.351 178.527 176.117 0.098 0.000 1.119 526 I CA 1.122 62.504 61.300 0.137 0.000 1.417 526 I CB -0.226 37.901 38.000 0.211 0.000 1.078 526 I HN 0.142 nan 8.210 nan 0.000 0.421 527 K N 0.662 121.084 120.400 0.037 0.000 2.211 527 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 527 K C 0.836 177.447 176.600 0.018 0.000 1.050 527 K CA 0.730 57.035 56.287 0.029 0.000 0.945 527 K CB -0.025 32.478 32.500 0.006 0.000 0.732 527 K HN 0.028 nan 8.250 nan 0.000 0.451 528 K N 0.918 121.318 120.400 -0.001 0.000 2.180 528 K HA -0.008 4.311 4.320 -0.002 0.000 0.251 528 K C 0.893 177.508 176.600 0.025 0.000 1.014 528 K CA 0.425 56.708 56.287 -0.006 0.000 0.913 528 K CB 0.792 33.269 32.500 -0.038 0.000 1.008 528 K HN -0.005 nan 8.250 nan 0.000 0.490 529 E N 0.803 121.015 120.200 0.020 0.000 2.110 529 E HA 0.056 4.405 4.350 -0.002 0.000 0.193 529 E C -0.568 176.056 176.600 0.041 0.000 0.950 529 E CA 0.741 57.160 56.400 0.032 0.000 0.840 529 E CB 0.431 30.145 29.700 0.023 0.000 0.809 529 E HN 0.311 nan 8.360 nan 0.000 0.465 530 K N 0.407 120.828 120.400 0.034 0.000 2.513 530 K HA 0.443 4.762 4.320 -0.002 0.000 0.251 530 K C -1.665 174.963 176.600 0.045 0.000 0.939 530 K CA -0.577 55.739 56.287 0.049 0.000 0.793 530 K CB 3.108 35.635 32.500 0.044 0.000 1.241 530 K HN -0.162 nan 8.250 nan 0.000 0.431 531 V N 3.027 122.981 119.914 0.067 0.000 2.525 531 V HA 0.283 4.402 4.120 -0.002 0.000 0.299 531 V C -1.500 174.669 176.094 0.126 0.000 1.034 531 V CA -0.909 61.424 62.300 0.056 0.000 0.863 531 V CB 1.307 33.128 31.823 -0.004 0.000 0.999 531 V HN 0.700 nan 8.190 nan 0.000 0.423 532 Y N 5.728 126.026 120.300 -0.004 0.000 2.334 532 Y HA 0.739 5.288 4.550 -0.002 0.000 0.336 532 Y C -0.863 175.036 175.900 -0.002 0.000 0.960 532 Y CA -0.953 57.151 58.100 0.006 0.000 1.164 532 Y CB 1.656 40.118 38.460 0.003 0.000 1.155 532 Y HN 0.606 nan 8.280 nan 0.000 0.478 533 L N 6.481 127.409 121.223 -0.493 0.000 2.298 533 L HA 0.867 5.206 4.340 -0.002 0.000 0.284 533 L C -0.930 175.621 176.870 -0.531 0.000 1.013 533 L CA -0.289 54.331 54.840 -0.366 0.000 0.824 533 L CB 0.789 42.748 42.059 -0.167 0.000 1.221 533 L HN 0.734 nan 8.230 nan 0.000 0.418 534 A N 4.216 126.827 122.820 -0.348 0.000 2.354 534 A HA 0.725 5.044 4.320 -0.002 0.000 0.321 534 A C -1.913 175.700 177.584 0.047 0.000 1.125 534 A CA -0.582 51.354 52.037 -0.167 0.000 0.799 534 A CB 0.874 19.861 19.000 -0.021 0.000 1.293 534 A HN 0.799 nan 8.150 nan 0.000 0.452 535 W N 1.536 122.801 121.300 -0.060 0.000 2.666 535 W HA 0.589 5.248 4.660 -0.001 0.000 0.334 535 W C -0.947 175.582 176.519 0.016 0.000 1.051 535 W CA -0.480 56.854 57.345 -0.018 0.000 1.224 535 W CB 1.864 31.312 29.460 -0.019 0.000 1.405 535 W HN 0.829 nan 8.180 nan 0.000 0.513 536 V N 3.500 122.835 119.914 -0.965 0.000 2.876 536 V HA 0.715 4.834 4.120 -0.002 0.000 0.312 536 V C -2.542 172.514 176.094 -1.730 0.000 1.085 536 V CA -2.928 58.754 62.300 -1.030 0.000 0.945 536 V CB 1.598 33.180 31.823 -0.402 0.000 1.017 536 V HN 0.525 nan 8.190 nan 0.000 0.428 537 P HA 0.313 nan 4.420 nan 0.000 0.271 537 P C -0.266 176.832 177.300 -0.336 0.000 1.218 537 P CA 0.291 62.993 63.100 -0.662 0.000 0.780 537 P CB 0.997 32.588 31.700 -0.182 0.000 0.901 538 A N 2.591 125.327 122.820 -0.141 0.000 2.363 538 A HA 0.292 4.611 4.320 -0.002 0.000 0.270 538 A C -0.103 177.489 177.584 0.014 0.000 1.121 538 A CA -0.266 51.714 52.037 -0.095 0.000 0.800 538 A CB -0.944 18.062 19.000 0.009 0.000 1.052 538 A HN 0.776 nan 8.150 nan 0.000 0.493 539 H N 0.285 119.332 119.070 -0.038 0.000 2.827 539 H HA -0.089 4.466 4.556 -0.002 0.000 0.330 539 H C -0.131 175.182 175.328 -0.026 0.000 1.236 539 H CA 1.070 57.103 56.048 -0.025 0.000 1.165 539 H CB -0.734 29.023 29.762 -0.008 0.000 1.532 539 H HN 0.587 nan 8.280 nan 0.000 0.434 540 K N 0.125 120.536 120.400 0.018 0.000 2.676 540 K HA 0.293 4.612 4.320 -0.002 0.000 0.205 540 K C 1.271 177.864 176.600 -0.011 0.000 1.084 540 K CA 0.456 56.748 56.287 0.008 0.000 1.057 540 K CB 1.025 33.517 32.500 -0.014 0.000 0.791 540 K HN 0.609 nan 8.250 nan 0.000 0.484 541 G N 2.020 110.811 108.800 -0.015 0.000 2.225 541 G HA2 -0.282 3.678 3.960 -0.002 0.000 0.267 541 G HA3 -0.282 3.678 3.960 -0.002 0.000 0.267 541 G C 0.131 175.000 174.900 -0.052 0.000 1.024 541 G CA 0.035 45.119 45.100 -0.028 0.000 0.784 541 G HN 0.368 nan 8.290 nan 0.000 0.507 542 I N 1.275 121.803 120.570 -0.071 0.000 2.436 542 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 542 I C 2.089 178.129 176.117 -0.130 0.000 1.083 542 I CA 0.338 61.591 61.300 -0.078 0.000 1.372 542 I CB 0.542 38.501 38.000 -0.068 0.000 1.408 542 I HN 0.176 nan 8.210 nan 0.000 0.516 543 G N 5.161 113.874 108.800 -0.144 0.000 2.907 543 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.235 543 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.235 543 G C 1.460 176.133 174.900 -0.379 0.000 1.198 543 G CA 1.223 46.188 45.100 -0.225 0.000 0.766 543 G HN 0.836 nan 8.290 nan 0.000 0.763 544 G N 0.223 108.546 108.800 -0.796 0.000 2.422 544 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 544 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 544 G C 1.679 176.258 174.900 -0.535 0.000 1.146 544 G CA 1.274 45.682 45.100 -1.153 0.000 0.769 544 G HN 0.604 nan 8.290 nan 0.000 0.547 545 N N 0.653 119.175 118.700 -0.297 0.000 2.120 545 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 545 N C 2.093 177.522 175.510 -0.134 0.000 1.024 545 N CA 1.490 54.497 53.050 -0.072 0.000 0.852 545 N CB -0.218 38.240 38.487 -0.048 0.000 1.003 545 N HN 0.516 nan 8.380 nan 0.000 0.424 546 E N 0.143 120.246 120.200 -0.160 0.000 2.150 546 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 546 E C 1.841 178.377 176.600 -0.106 0.000 0.985 546 E CA 0.960 57.278 56.400 -0.136 0.000 0.814 546 E CB 0.137 29.775 29.700 -0.103 0.000 0.752 546 E HN 0.365 nan 8.360 nan 0.000 0.466 547 Q N -0.349 119.377 119.800 -0.122 0.000 2.119 547 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 547 Q C 2.218 178.184 176.000 -0.056 0.000 0.972 547 Q CA 1.737 57.484 55.803 -0.093 0.000 0.847 547 Q CB 0.119 28.784 28.738 -0.121 0.000 0.903 547 Q HN 0.304 nan 8.270 nan 0.000 0.433 548 V N -0.945 118.946 119.914 -0.039 0.000 2.453 548 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 548 V C 1.757 177.843 176.094 -0.014 0.000 1.048 548 V CA 1.869 64.169 62.300 0.001 0.000 1.049 548 V CB -0.824 31.036 31.823 0.061 0.000 0.672 548 V HN 0.262 nan 8.190 nan 0.000 0.457 549 D N 1.739 122.111 120.400 -0.047 0.000 2.092 549 D HA -0.258 4.381 4.640 -0.002 0.000 0.193 549 D C 2.156 178.454 176.300 -0.005 0.000 0.994 549 D CA 2.193 56.162 54.000 -0.052 0.000 0.828 549 D CB -0.209 40.489 40.800 -0.171 0.000 0.963 549 D HN 0.685 nan 8.370 nan 0.000 0.450 550 K N -0.237 120.157 120.400 -0.009 0.000 2.097 550 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 550 K C 2.190 178.790 176.600 -0.000 0.000 1.049 550 K CA 1.002 57.293 56.287 0.006 0.000 0.933 550 K CB -0.485 32.013 32.500 -0.004 0.000 0.717 550 K HN 0.169 nan 8.250 nan 0.000 0.442 551 L N 1.954 123.170 121.223 -0.012 0.000 2.017 551 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 551 L C 2.365 179.230 176.870 -0.009 0.000 1.073 551 L CA 1.394 56.224 54.840 -0.017 0.000 0.745 551 L CB -0.110 41.932 42.059 -0.028 0.000 0.894 551 L HN 0.300 nan 8.230 nan 0.000 0.432 552 V N -5.490 114.424 119.914 0.001 0.000 3.052 552 V HA 0.056 4.175 4.120 -0.002 0.000 0.254 552 V C 1.982 178.088 176.094 0.019 0.000 1.100 552 V CA 1.304 63.610 62.300 0.010 0.000 1.112 552 V CB -0.246 31.590 31.823 0.021 0.000 0.738 552 V HN 0.339 nan 8.190 nan 0.000 0.469 553 S N 1.146 116.861 115.700 0.025 0.000 2.496 553 S HA 0.430 4.899 4.470 -0.002 0.000 0.224 553 S C 1.308 175.922 174.600 0.023 0.000 0.996 553 S CA 0.504 58.725 58.200 0.034 0.000 0.927 553 S CB -0.279 62.955 63.200 0.057 0.000 0.774 553 S HN 0.878 nan 8.310 nan 0.000 0.524 554 A N 1.185 124.014 122.820 0.014 0.000 2.505 554 A HA 0.477 4.796 4.320 -0.002 0.000 0.271 554 A C 1.457 179.045 177.584 0.007 0.000 1.112 554 A CA 0.445 52.487 52.037 0.008 0.000 0.781 554 A CB -0.964 18.037 19.000 0.001 0.000 1.059 554 A HN 0.840 nan 8.150 nan 0.000 0.508 555 G N 1.720 110.524 108.800 0.007 0.000 2.176 555 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.253 555 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.253 555 G C 0.580 175.485 174.900 0.009 0.000 0.979 555 G CA 0.471 45.574 45.100 0.006 0.000 0.641 555 G HN 0.623 nan 8.290 nan 0.000 0.530 556 I N 0.194 120.772 120.570 0.012 0.000 3.366 556 I HA 0.238 4.407 4.170 -0.002 0.000 0.267 556 I C 1.626 177.752 176.117 0.015 0.000 1.149 556 I CA 1.695 63.004 61.300 0.015 0.000 1.436 556 I CB -0.703 37.309 38.000 0.020 0.000 1.379 556 I HN 0.555 nan 8.210 nan 0.000 0.460 557 R N 0.000 120.511 120.500 0.018 0.000 2.786 557 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 557 R CA 0.000 56.109 56.100 0.016 0.000 0.921 557 R CB 0.000 30.313 30.300 0.022 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535