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 2i5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.371 177.300 0.118 0.000 1.155 1 P CA 0.000 63.160 63.100 0.101 0.000 0.800 1 P CB 0.000 31.750 31.700 0.083 0.000 0.726 2 I N 0.712 121.345 120.570 0.105 0.000 2.372 2 I HA 0.428 4.587 4.170 -0.018 0.000 0.298 2 I C 0.237 176.418 176.117 0.107 0.000 1.137 2 I CA -0.146 61.219 61.300 0.108 0.000 1.314 2 I CB 0.381 38.435 38.000 0.090 0.000 1.444 2 I HN 0.012 nan 8.210 nan 0.000 0.541 3 S N 6.918 122.701 115.700 0.138 0.000 2.531 3 S HA 0.276 4.736 4.470 -0.018 0.000 0.279 3 S C -1.682 173.014 174.600 0.161 0.000 1.305 3 S CA -0.956 57.350 58.200 0.177 0.000 1.058 3 S CB 0.632 63.965 63.200 0.223 0.000 0.899 3 S HN 0.508 nan 8.310 nan 0.000 0.493 4 P HA 0.266 nan 4.420 nan 0.000 0.249 4 P C -0.550 176.867 177.300 0.194 0.000 1.593 4 P CA 0.019 63.146 63.100 0.044 0.000 0.896 4 P CB -0.207 31.382 31.700 -0.186 0.000 1.581 5 I N -0.565 120.205 120.570 0.332 0.000 2.823 5 I HA 0.059 4.218 4.170 -0.018 0.000 0.290 5 I C 1.202 177.449 176.117 0.216 0.000 1.091 5 I CA -0.374 61.149 61.300 0.372 0.000 1.365 5 I CB 0.549 38.697 38.000 0.246 0.000 1.427 5 I HN -0.037 nan 8.210 nan 0.000 0.583 6 E N 1.455 121.765 120.200 0.184 0.000 2.345 6 E HA 0.254 4.594 4.350 -0.018 0.000 0.259 6 E C -0.358 176.303 176.600 0.103 0.000 1.117 6 E CA -0.489 55.985 56.400 0.125 0.000 0.913 6 E CB 1.010 30.775 29.700 0.107 0.000 1.057 6 E HN 0.668 nan 8.360 nan 0.000 0.432 7 T N -2.449 112.159 114.554 0.089 0.000 2.902 7 T HA 0.363 4.702 4.350 -0.018 0.000 0.283 7 T C -0.150 174.598 174.700 0.079 0.000 1.009 7 T CA -0.920 61.231 62.100 0.086 0.000 1.051 7 T CB 1.105 70.027 68.868 0.089 0.000 0.999 7 T HN 0.106 nan 8.240 nan 0.000 0.474 8 V N 4.736 124.703 119.914 0.088 0.000 2.372 8 V HA 0.269 4.378 4.120 -0.018 0.000 0.261 8 V C -2.048 174.104 176.094 0.097 0.000 1.055 8 V CA -1.660 60.697 62.300 0.095 0.000 0.930 8 V CB 0.367 32.265 31.823 0.124 0.000 1.031 8 V HN 0.819 nan 8.190 nan 0.000 0.479 9 P HA 0.058 nan 4.420 nan 0.000 0.258 9 P C -0.565 176.730 177.300 -0.008 0.000 1.187 9 P CA 0.536 63.655 63.100 0.032 0.000 0.767 9 P CB 0.314 32.024 31.700 0.017 0.000 0.770 10 V N 4.840 124.719 119.914 -0.058 0.000 2.815 10 V HA 0.550 4.660 4.120 -0.018 0.000 0.314 10 V C 0.389 176.250 176.094 -0.388 0.000 1.064 10 V CA -0.489 61.667 62.300 -0.241 0.000 0.952 10 V CB 2.268 33.918 31.823 -0.289 0.000 1.020 10 V HN 0.450 nan 8.190 nan 0.000 0.439 11 K N 2.014 122.155 120.400 -0.432 0.000 2.152 11 K HA 0.813 5.123 4.320 -0.018 0.000 0.257 11 K C -1.832 174.686 176.600 -0.136 0.000 0.961 11 K CA -0.926 55.224 56.287 -0.229 0.000 0.816 11 K CB 1.688 34.120 32.500 -0.112 0.000 1.501 11 K HN 0.328 nan 8.250 nan 0.000 0.417 12 L N 1.024 122.238 121.223 -0.014 0.000 2.350 12 L HA 0.452 4.781 4.340 -0.018 0.000 0.260 12 L C -0.781 176.098 176.870 0.015 0.000 1.015 12 L CA -1.056 53.813 54.840 0.048 0.000 0.821 12 L CB 1.627 43.742 42.059 0.095 0.000 1.370 12 L HN 0.367 nan 8.230 nan 0.000 0.416 13 K N 2.344 122.759 120.400 0.025 0.000 2.550 13 K HA 0.051 4.360 4.320 -0.018 0.000 0.280 13 K C -2.213 174.404 176.600 0.029 0.000 0.987 13 K CA -1.105 55.190 56.287 0.015 0.000 1.048 13 K CB -0.269 32.246 32.500 0.026 0.000 0.879 13 K HN 0.335 nan 8.250 nan 0.000 0.491 14 P HA -0.117 nan 4.420 nan 0.000 0.253 14 P C 0.401 177.726 177.300 0.041 0.000 1.170 14 P CA 0.798 63.914 63.100 0.027 0.000 0.806 14 P CB 0.180 31.889 31.700 0.015 0.000 0.775 15 G N 2.473 111.307 108.800 0.056 0.000 2.138 15 G HA2 -0.161 3.788 3.960 -0.018 0.000 0.193 15 G HA3 -0.161 3.788 3.960 -0.018 0.000 0.193 15 G C -0.044 174.904 174.900 0.080 0.000 0.998 15 G CA -0.386 44.752 45.100 0.064 0.000 0.668 15 G HN 0.461 nan 8.290 nan 0.000 0.516 16 M N -0.404 119.253 119.600 0.094 0.000 2.777 16 M HA 0.712 5.181 4.480 -0.018 0.000 0.307 16 M C -0.469 175.927 176.300 0.161 0.000 1.228 16 M CA -0.721 54.649 55.300 0.115 0.000 0.871 16 M CB 1.922 34.586 32.600 0.106 0.000 1.721 16 M HN 0.129 nan 8.290 nan 0.000 0.487 17 D N -0.630 119.884 120.400 0.189 0.000 2.592 17 D HA 0.560 5.189 4.640 -0.018 0.000 0.263 17 D C -0.417 176.007 176.300 0.206 0.000 1.132 17 D CA -0.100 54.066 54.000 0.276 0.000 0.996 17 D CB 1.715 42.701 40.800 0.310 0.000 1.442 17 D HN 0.712 nan 8.370 nan 0.000 0.486 18 G N 0.369 109.161 108.800 -0.014 0.000 2.647 18 G HA2 0.316 4.266 3.960 -0.018 0.000 0.234 18 G HA3 0.316 4.266 3.960 -0.018 0.000 0.234 18 G C -2.257 172.612 174.900 -0.051 0.000 1.252 18 G CA -0.707 44.032 45.100 -0.603 0.000 0.846 18 G HN 0.396 nan 8.290 nan 0.000 0.589 19 P HA 0.261 nan 4.420 nan 0.000 0.282 19 P C -0.444 177.001 177.300 0.242 0.000 1.274 19 P CA -0.250 62.946 63.100 0.159 0.000 0.770 19 P CB 0.930 32.722 31.700 0.154 0.000 0.867 20 K N 2.211 122.753 120.400 0.238 0.000 3.101 20 K HA 0.246 4.555 4.320 -0.018 0.000 0.229 20 K C -0.071 176.611 176.600 0.137 0.000 1.232 20 K CA -0.475 55.934 56.287 0.203 0.000 1.210 20 K CB 0.225 32.819 32.500 0.157 0.000 1.284 20 K HN 0.252 nan 8.250 nan 0.000 0.448 21 V N 1.607 121.605 119.914 0.140 0.000 2.775 21 V HA 0.115 4.224 4.120 -0.018 0.000 0.299 21 V C 0.518 176.675 176.094 0.104 0.000 1.062 21 V CA -0.144 62.229 62.300 0.122 0.000 1.063 21 V CB 1.041 32.944 31.823 0.133 0.000 0.994 21 V HN 0.290 nan 8.190 nan 0.000 0.483 22 K N 2.199 122.655 120.400 0.094 0.000 2.295 22 K HA 0.502 4.811 4.320 -0.018 0.000 0.239 22 K C -0.723 175.918 176.600 0.068 0.000 0.991 22 K CA -0.993 55.334 56.287 0.066 0.000 0.845 22 K CB 1.798 34.320 32.500 0.036 0.000 1.197 22 K HN 0.590 nan 8.250 nan 0.000 0.441 23 Q N 0.493 120.308 119.800 0.025 0.000 2.294 23 Q HA 0.116 4.445 4.340 -0.018 0.000 0.257 23 Q C -1.231 174.792 176.000 0.038 0.000 0.955 23 Q CA -0.232 55.571 55.803 -0.001 0.000 0.936 23 Q CB 0.555 29.267 28.738 -0.043 0.000 1.188 23 Q HN 0.352 nan 8.270 nan 0.000 0.420 24 W N 7.367 128.594 121.300 -0.122 0.000 2.666 24 W HA 0.223 4.874 4.660 -0.016 0.000 0.365 24 W C -1.892 174.567 176.519 -0.100 0.000 1.224 24 W CA -1.833 55.465 57.345 -0.078 0.000 1.515 24 W CB 0.445 29.873 29.460 -0.055 0.000 1.562 24 W HN 0.553 nan 8.180 nan 0.000 0.455 25 P HA -0.127 nan 4.420 nan 0.000 0.258 25 P C 0.179 177.510 177.300 0.053 0.000 1.187 25 P CA 0.386 63.471 63.100 -0.023 0.000 0.767 25 P CB 0.842 32.484 31.700 -0.096 0.000 0.770 26 L N 3.773 125.032 121.223 0.060 0.000 2.783 26 L HA 0.353 4.682 4.340 -0.018 0.000 0.174 26 L C 0.799 177.715 176.870 0.077 0.000 1.235 26 L CA 1.741 56.653 54.840 0.119 0.000 0.862 26 L CB -0.019 42.072 42.059 0.054 0.000 1.249 26 L HN 0.280 nan 8.230 nan 0.000 0.518 27 T N -2.041 112.524 114.554 0.019 0.000 2.587 27 T HA 0.294 4.633 4.350 -0.018 0.000 0.282 27 T C -0.255 174.428 174.700 -0.027 0.000 1.018 27 T CA 0.089 62.193 62.100 0.007 0.000 1.120 27 T CB 1.277 70.148 68.868 0.006 0.000 1.538 27 T HN 0.293 nan 8.240 nan 0.000 0.480 28 E N 0.027 120.204 120.200 -0.038 0.000 2.655 28 E HA 0.105 4.444 4.350 -0.018 0.000 0.212 28 E C 0.932 177.474 176.600 -0.096 0.000 0.927 28 E CA 0.212 56.573 56.400 -0.065 0.000 1.406 28 E CB 0.145 29.823 29.700 -0.035 0.000 1.385 28 E HN 0.624 nan 8.360 nan 0.000 0.748 29 E N 1.062 121.222 120.200 -0.067 0.000 2.333 29 E HA -0.091 4.249 4.350 -0.018 0.000 0.198 29 E C 1.165 177.471 176.600 -0.489 0.000 1.007 29 E CA 1.034 57.392 56.400 -0.070 0.000 0.845 29 E CB 0.302 30.096 29.700 0.157 0.000 0.766 29 E HN 0.188 nan 8.360 nan 0.000 0.507 30 K N -1.011 119.123 120.400 -0.443 0.000 2.511 30 K HA 0.218 4.527 4.320 -0.018 0.000 0.206 30 K C 1.092 177.486 176.600 -0.343 0.000 1.333 30 K CA -0.109 55.819 56.287 -0.599 0.000 0.957 30 K CB 0.669 32.916 32.500 -0.420 0.000 1.172 30 K HN 0.005 nan 8.250 nan 0.000 0.547 31 I N 2.868 123.313 120.570 -0.208 0.000 3.609 31 I HA -0.094 4.065 4.170 -0.018 0.000 0.305 31 I C 1.559 177.589 176.117 -0.144 0.000 1.239 31 I CA 0.775 61.989 61.300 -0.142 0.000 1.191 31 I CB -0.258 37.688 38.000 -0.090 0.000 1.020 31 I HN 0.223 nan 8.210 nan 0.000 0.471 32 K N 0.287 120.557 120.400 -0.215 0.000 2.509 32 K HA 0.287 4.597 4.320 -0.018 0.000 0.205 32 K C 2.031 178.500 176.600 -0.217 0.000 1.336 32 K CA 0.536 56.719 56.287 -0.173 0.000 0.912 32 K CB -0.421 31.977 32.500 -0.170 0.000 1.568 32 K HN -0.057 nan 8.250 nan 0.000 0.475 33 A N 2.336 124.916 122.820 -0.400 0.000 1.958 33 A HA -0.097 4.212 4.320 -0.018 0.000 0.221 33 A C 2.246 179.689 177.584 -0.236 0.000 1.178 33 A CA 1.731 53.518 52.037 -0.416 0.000 0.642 33 A CB -0.985 17.421 19.000 -0.990 0.000 0.816 33 A HN 0.348 nan 8.150 nan 0.000 0.453 34 L N -0.309 120.778 121.223 -0.226 0.000 1.994 34 L HA -0.184 4.145 4.340 -0.018 0.000 0.208 34 L C 2.535 179.344 176.870 -0.102 0.000 1.071 34 L CA 1.665 56.425 54.840 -0.132 0.000 0.745 34 L CB -1.060 40.937 42.059 -0.102 0.000 0.892 34 L HN 0.331 nan 8.230 nan 0.000 0.431 35 V N -0.778 119.088 119.914 -0.081 0.000 2.490 35 V HA -0.214 3.895 4.120 -0.018 0.000 0.250 35 V C 2.231 178.307 176.094 -0.030 0.000 1.061 35 V CA 1.588 63.870 62.300 -0.030 0.000 1.064 35 V CB -0.812 31.002 31.823 -0.015 0.000 0.670 35 V HN 0.447 nan 8.190 nan 0.000 0.461 36 E N 0.602 120.772 120.200 -0.051 0.000 2.015 36 E HA -0.140 4.199 4.350 -0.018 0.000 0.191 36 E C 2.221 178.803 176.600 -0.031 0.000 0.991 36 E CA 1.670 58.053 56.400 -0.029 0.000 0.802 36 E CB -0.249 29.435 29.700 -0.027 0.000 0.759 36 E HN 0.547 nan 8.360 nan 0.000 0.447 37 I N 1.024 121.564 120.570 -0.051 0.000 2.058 37 I HA -0.362 3.797 4.170 -0.018 0.000 0.235 37 I C 2.669 178.730 176.117 -0.093 0.000 1.053 37 I CA 0.947 62.214 61.300 -0.056 0.000 1.313 37 I CB -0.501 37.468 38.000 -0.053 0.000 1.039 37 I HN 0.260 nan 8.210 nan 0.000 0.396 38 C N 0.013 119.213 119.300 -0.166 0.000 2.375 38 C HA -0.282 4.167 4.460 -0.018 0.000 0.274 38 C C 3.125 177.999 174.990 -0.193 0.000 1.190 38 C CA 1.988 60.794 59.018 -0.353 0.000 1.775 38 C CB -1.334 25.950 27.740 -0.761 0.000 2.067 38 C HN 0.575 nan 8.230 nan 0.000 0.463 39 T N -0.683 113.850 114.554 -0.035 0.000 2.833 39 T HA -0.170 4.169 4.350 -0.018 0.000 0.269 39 T C 1.675 176.401 174.700 0.043 0.000 1.054 39 T CA 1.913 64.061 62.100 0.079 0.000 1.135 39 T CB -0.305 68.609 68.868 0.075 0.000 0.869 39 T HN 0.543 nan 8.240 nan 0.000 0.466 40 E N 0.380 120.582 120.200 0.003 0.000 2.158 40 E HA 0.100 4.439 4.350 -0.018 0.000 0.191 40 E C 2.090 178.691 176.600 0.001 0.000 0.982 40 E CA 0.996 57.398 56.400 0.003 0.000 0.823 40 E CB -0.252 29.442 29.700 -0.009 0.000 0.766 40 E HN 0.576 nan 8.360 nan 0.000 0.468 41 M N -0.177 119.412 119.600 -0.019 0.000 2.123 41 M HA -0.077 4.392 4.480 -0.018 0.000 0.263 41 M C 2.265 178.599 176.300 0.057 0.000 1.069 41 M CA 1.512 56.809 55.300 -0.005 0.000 1.133 41 M CB -0.308 32.277 32.600 -0.027 0.000 1.356 41 M HN 0.100 nan 8.290 nan 0.000 0.415 42 E N 1.132 121.381 120.200 0.082 0.000 2.208 42 E HA -0.270 4.070 4.350 -0.018 0.000 0.202 42 E C 1.767 178.433 176.600 0.111 0.000 1.014 42 E CA 1.568 58.064 56.400 0.160 0.000 0.819 42 E CB 0.076 29.937 29.700 0.269 0.000 0.735 42 E HN 0.442 nan 8.360 nan 0.000 0.469 43 K N 0.116 120.562 120.400 0.077 0.000 2.001 43 K HA -0.124 4.185 4.320 -0.018 0.000 0.208 43 K C 1.926 178.562 176.600 0.059 0.000 1.048 43 K CA 1.578 57.900 56.287 0.059 0.000 0.932 43 K CB -0.028 32.497 32.500 0.042 0.000 0.715 43 K HN 0.172 nan 8.250 nan 0.000 0.437 44 E N -0.476 119.758 120.200 0.056 0.000 2.515 44 E HA -0.059 4.280 4.350 -0.018 0.000 0.201 44 E C 0.973 177.624 176.600 0.086 0.000 1.071 44 E CA 0.439 56.874 56.400 0.059 0.000 0.880 44 E CB 0.054 29.777 29.700 0.040 0.000 0.828 44 E HN 0.556 nan 8.360 nan 0.000 0.540 45 G N 1.313 110.173 108.800 0.100 0.000 2.267 45 G HA2 -0.417 3.533 3.960 -0.018 0.000 0.257 45 G HA3 -0.417 3.533 3.960 -0.018 0.000 0.257 45 G C 1.084 176.086 174.900 0.171 0.000 0.998 45 G CA 0.745 45.919 45.100 0.123 0.000 0.620 45 G HN 0.181 nan 8.290 nan 0.000 0.529 46 K N 0.550 121.065 120.400 0.192 0.000 2.242 46 K HA 0.019 4.329 4.320 -0.018 0.000 0.206 46 K C 1.552 178.370 176.600 0.364 0.000 1.045 46 K CA 1.930 58.401 56.287 0.306 0.000 0.930 46 K CB -0.286 32.393 32.500 0.298 0.000 0.726 46 K HN 0.918 nan 8.250 nan 0.000 0.462 47 I N -5.292 115.433 120.570 0.258 0.000 3.191 47 I HA 0.456 4.616 4.170 -0.018 0.000 0.313 47 I C -0.928 175.334 176.117 0.240 0.000 1.193 47 I CA -1.096 60.355 61.300 0.252 0.000 0.968 47 I CB 2.645 40.754 38.000 0.181 0.000 1.262 47 I HN -0.396 nan 8.210 nan 0.000 0.456 48 S N 1.024 116.870 115.700 0.243 0.000 2.572 48 S HA 0.354 4.814 4.470 -0.018 0.000 0.274 48 S C -0.920 173.701 174.600 0.035 0.000 1.150 48 S CA -0.868 57.416 58.200 0.140 0.000 0.944 48 S CB 2.074 65.328 63.200 0.090 0.000 1.071 48 S HN 0.473 nan 8.310 nan 0.000 0.479 49 K N 2.721 123.018 120.400 -0.171 0.000 2.451 49 K HA 0.205 4.515 4.320 -0.018 0.000 0.280 49 K C 0.235 176.697 176.600 -0.229 0.000 1.020 49 K CA 0.224 56.244 56.287 -0.444 0.000 1.008 49 K CB 0.051 32.235 32.500 -0.526 0.000 0.917 49 K HN 0.631 nan 8.250 nan 0.000 0.478 50 I N -0.875 119.562 120.570 -0.222 0.000 2.498 50 I HA 0.410 4.569 4.170 -0.018 0.000 0.301 50 I C 0.692 176.725 176.117 -0.140 0.000 0.984 50 I CA -0.834 60.387 61.300 -0.131 0.000 1.204 50 I CB 1.315 39.265 38.000 -0.083 0.000 1.362 50 I HN 0.549 nan 8.210 nan 0.000 0.471 51 G N 3.856 112.596 108.800 -0.100 0.000 2.597 51 G HA2 0.142 4.091 3.960 -0.018 0.000 0.283 51 G HA3 0.142 4.091 3.960 -0.018 0.000 0.283 51 G C -1.744 173.097 174.900 -0.099 0.000 1.319 51 G CA -0.705 44.339 45.100 -0.093 0.000 1.054 51 G HN 0.747 nan 8.290 nan 0.000 0.583 52 P HA 0.187 nan 4.420 nan 0.000 0.243 52 P C 0.000 177.248 177.300 -0.088 0.000 1.668 52 P CA 0.130 63.178 63.100 -0.087 0.000 0.898 52 P CB 0.432 32.087 31.700 -0.075 0.000 1.637 53 E N 1.370 121.513 120.200 -0.094 0.000 3.099 53 E HA 0.080 4.420 4.350 -0.018 0.000 0.259 53 E C 1.636 178.152 176.600 -0.140 0.000 1.274 53 E CA -0.330 56.007 56.400 -0.105 0.000 1.111 53 E CB 0.390 30.032 29.700 -0.097 0.000 1.327 53 E HN -0.042 nan 8.360 nan 0.000 0.652 54 N N -0.858 117.737 118.700 -0.176 0.000 2.443 54 N HA -0.013 4.717 4.740 -0.018 0.000 0.184 54 N C -2.020 173.218 175.510 -0.453 0.000 1.037 54 N CA 0.118 53.005 53.050 -0.272 0.000 0.896 54 N CB -1.720 36.607 38.487 -0.267 0.000 0.959 54 N HN 0.132 nan 8.380 nan 0.000 0.442 55 P HA -0.064 nan 4.420 nan 0.000 0.261 55 P C -0.297 176.846 177.300 -0.262 0.000 1.173 55 P CA 0.192 63.098 63.100 -0.324 0.000 0.760 55 P CB 0.021 31.700 31.700 -0.035 0.000 0.783 56 Y N 1.257 121.515 120.300 -0.070 0.000 2.279 56 Y HA 0.268 4.808 4.550 -0.017 0.000 0.350 56 Y C 1.204 177.114 175.900 0.017 0.000 1.288 56 Y CA -0.489 57.601 58.100 -0.017 0.000 1.547 56 Y CB -0.219 38.240 38.460 -0.002 0.000 1.381 56 Y HN 0.355 nan 8.280 nan 0.000 0.630 57 N N -1.867 116.966 118.700 0.221 0.000 2.577 57 N HA 0.674 5.403 4.740 -0.018 0.000 0.285 57 N C -1.750 173.868 175.510 0.180 0.000 1.309 57 N CA -0.561 52.597 53.050 0.179 0.000 0.798 57 N CB 1.915 40.465 38.487 0.105 0.000 1.463 57 N HN 0.661 nan 8.380 nan 0.000 0.518 58 T N 1.426 116.083 114.554 0.173 0.000 2.993 58 T HA 0.446 4.785 4.350 -0.018 0.000 0.312 58 T C -2.901 171.834 174.700 0.057 0.000 1.115 58 T CA -0.799 61.353 62.100 0.086 0.000 1.027 58 T CB 2.037 70.880 68.868 -0.042 0.000 1.116 58 T HN 0.400 nan 8.240 nan 0.000 0.464 59 P HA 0.163 nan 4.420 nan 0.000 0.266 59 P C -0.729 176.564 177.300 -0.012 0.000 1.195 59 P CA -0.159 62.951 63.100 0.017 0.000 0.768 59 P CB 0.579 32.462 31.700 0.306 0.000 0.838 60 V N 3.625 123.435 119.914 -0.173 0.000 2.384 60 V HA 0.191 4.300 4.120 -0.018 0.000 0.257 60 V C 0.180 176.218 176.094 -0.093 0.000 0.969 60 V CA -0.420 61.849 62.300 -0.051 0.000 0.910 60 V CB -0.884 30.964 31.823 0.042 0.000 1.150 60 V HN 0.291 nan 8.190 nan 0.000 0.481 61 F N 1.466 121.410 119.950 -0.010 0.000 2.426 61 F HA 0.729 5.247 4.527 -0.016 0.000 0.309 61 F C 0.880 176.689 175.800 0.015 0.000 1.246 61 F CA -0.081 57.923 58.000 0.006 0.000 1.229 61 F CB 0.509 39.509 39.000 -0.000 0.000 1.255 61 F HN 0.427 nan 8.300 nan 0.000 0.558 62 A N 0.697 123.659 122.820 0.236 0.000 2.587 62 A HA 0.871 5.180 4.320 -0.018 0.000 0.293 62 A C -1.412 176.326 177.584 0.256 0.000 1.087 62 A CA -0.597 51.557 52.037 0.195 0.000 0.692 62 A CB 1.595 20.653 19.000 0.097 0.000 1.291 62 A HN 0.476 nan 8.150 nan 0.000 0.407 63 I N -0.471 120.269 120.570 0.283 0.000 3.181 63 I HA 0.521 4.680 4.170 -0.018 0.000 0.311 63 I C -0.639 175.613 176.117 0.224 0.000 1.287 63 I CA -0.606 60.834 61.300 0.234 0.000 0.958 63 I CB 2.035 40.108 38.000 0.120 0.000 1.294 63 I HN 0.773 nan 8.210 nan 0.000 0.467 64 K N 2.005 122.437 120.400 0.054 0.000 2.324 64 K HA 0.417 4.726 4.320 -0.018 0.000 0.253 64 K C -0.358 176.187 176.600 -0.091 0.000 0.932 64 K CA -0.666 55.550 56.287 -0.118 0.000 0.799 64 K CB 2.128 34.376 32.500 -0.420 0.000 1.154 64 K HN 0.419 nan 8.250 nan 0.000 0.425 65 K N 1.555 121.904 120.400 -0.086 0.000 2.386 65 K HA 0.190 4.499 4.320 -0.018 0.000 0.249 65 K C 0.748 177.298 176.600 -0.084 0.000 1.055 65 K CA -0.107 56.143 56.287 -0.062 0.000 0.930 65 K CB 0.442 32.918 32.500 -0.040 0.000 1.230 65 K HN 0.443 nan 8.250 nan 0.000 0.507 66 K N 0.338 120.701 120.400 -0.062 0.000 2.399 66 K HA 0.064 4.373 4.320 -0.018 0.000 0.196 66 K C -0.056 176.511 176.600 -0.055 0.000 1.103 66 K CA 0.102 56.351 56.287 -0.063 0.000 0.986 66 K CB 0.164 32.635 32.500 -0.049 0.000 0.952 66 K HN 0.562 nan 8.250 nan 0.000 0.541 67 D N 0.548 120.922 120.400 -0.044 0.000 2.313 67 D HA 0.012 4.641 4.640 -0.018 0.000 0.247 67 D C 0.919 177.187 176.300 -0.052 0.000 1.094 67 D CA 0.049 54.026 54.000 -0.037 0.000 0.925 67 D CB 1.292 42.078 40.800 -0.023 0.000 1.188 67 D HN -0.017 nan 8.370 nan 0.000 0.430 68 S N 1.159 116.828 115.700 -0.052 0.000 2.607 68 S HA -0.101 4.359 4.470 -0.018 0.000 0.224 68 S C 1.728 176.289 174.600 -0.065 0.000 0.969 68 S CA 0.676 58.836 58.200 -0.066 0.000 0.927 68 S CB -0.228 62.940 63.200 -0.055 0.000 0.772 68 S HN 0.541 nan 8.310 nan 0.000 0.533 69 T N 1.933 116.463 114.554 -0.040 0.000 2.732 69 T HA 0.079 4.418 4.350 -0.018 0.000 0.261 69 T C 0.508 175.195 174.700 -0.022 0.000 1.040 69 T CA 1.288 63.375 62.100 -0.021 0.000 1.145 69 T CB -0.244 68.627 68.868 0.005 0.000 0.866 69 T HN 0.881 nan 8.240 nan 0.000 0.427 70 K N -1.706 118.680 120.400 -0.023 0.000 2.670 70 K HA 0.374 4.683 4.320 -0.018 0.000 0.289 70 K C -1.542 175.082 176.600 0.039 0.000 1.045 70 K CA -1.226 55.072 56.287 0.017 0.000 0.834 70 K CB 0.059 32.688 32.500 0.216 0.000 1.531 70 K HN 0.084 nan 8.250 nan 0.000 0.376 71 W N 0.849 122.151 121.300 0.004 0.000 2.183 71 W HA 0.558 5.210 4.660 -0.015 0.000 0.348 71 W C 0.170 176.693 176.519 0.007 0.000 1.257 71 W CA -0.712 56.638 57.345 0.008 0.000 1.324 71 W CB 0.178 29.646 29.460 0.014 0.000 1.144 71 W HN 0.431 nan 8.180 nan 0.000 0.622 72 R N 1.906 122.577 120.500 0.286 0.000 2.437 72 R HA 0.222 4.551 4.340 -0.018 0.000 0.310 72 R C -0.258 176.132 176.300 0.151 0.000 0.955 72 R CA -0.938 55.261 56.100 0.165 0.000 0.851 72 R CB 1.196 31.565 30.300 0.115 0.000 1.161 72 R HN 0.529 nan 8.270 nan 0.000 0.446 73 K N 5.291 125.751 120.400 0.101 0.000 2.312 73 K HA 0.126 4.435 4.320 -0.018 0.000 0.287 73 K C -1.049 175.612 176.600 0.101 0.000 1.062 73 K CA -0.400 55.932 56.287 0.076 0.000 0.934 73 K CB 0.592 33.111 32.500 0.031 0.000 1.027 73 K HN 0.394 nan 8.250 nan 0.000 0.478 74 L N 4.880 126.171 121.223 0.113 0.000 2.417 74 L HA 0.304 4.634 4.340 -0.018 0.000 0.259 74 L C -1.246 175.682 176.870 0.096 0.000 1.023 74 L CA -0.669 54.239 54.840 0.113 0.000 0.901 74 L CB 1.289 43.408 42.059 0.099 0.000 1.227 74 L HN 0.239 nan 8.230 nan 0.000 0.454 75 V N 2.582 122.506 119.914 0.018 0.000 2.655 75 V HA 0.163 4.272 4.120 -0.018 0.000 0.300 75 V C 0.324 176.289 176.094 -0.214 0.000 1.044 75 V CA 0.062 62.245 62.300 -0.194 0.000 1.095 75 V CB 0.986 32.484 31.823 -0.541 0.000 0.952 75 V HN 0.874 nan 8.190 nan 0.000 0.485 76 D N 3.207 123.507 120.400 -0.166 0.000 2.540 76 D HA 0.262 4.891 4.640 -0.018 0.000 0.251 76 D C 0.455 176.711 176.300 -0.073 0.000 1.159 76 D CA -0.467 53.490 54.000 -0.073 0.000 0.974 76 D CB -0.022 40.751 40.800 -0.045 0.000 0.996 76 D HN 0.355 nan 8.370 nan 0.000 0.512 77 F N 1.090 121.111 119.950 0.119 0.000 2.664 77 F HA 0.053 4.569 4.527 -0.018 0.000 0.297 77 F C 2.445 178.328 175.800 0.139 0.000 1.164 77 F CA 0.047 58.136 58.000 0.148 0.000 1.472 77 F CB -0.360 38.760 39.000 0.201 0.000 1.108 77 F HN 0.315 nan 8.300 nan 0.000 0.596 78 R N 1.043 121.681 120.500 0.229 0.000 2.246 78 R HA -0.315 4.015 4.340 -0.018 0.000 0.266 78 R C 1.926 178.326 176.300 0.166 0.000 1.163 78 R CA 2.203 58.399 56.100 0.159 0.000 0.992 78 R CB -0.290 30.063 30.300 0.088 0.000 0.895 78 R HN 0.218 nan 8.270 nan 0.000 0.465 79 E N -0.457 119.850 120.200 0.178 0.000 2.478 79 E HA -0.037 4.302 4.350 -0.018 0.000 0.194 79 E C 1.330 178.053 176.600 0.205 0.000 1.045 79 E CA 0.199 56.699 56.400 0.167 0.000 0.868 79 E CB 0.125 29.912 29.700 0.145 0.000 0.885 79 E HN 0.363 nan 8.360 nan 0.000 0.505 80 L N 0.002 121.396 121.223 0.285 0.000 2.202 80 L HA 0.141 4.470 4.340 -0.018 0.000 0.205 80 L C 1.261 178.353 176.870 0.371 0.000 1.083 80 L CA 1.230 56.270 54.840 0.333 0.000 0.790 80 L CB -0.432 41.905 42.059 0.463 0.000 0.942 80 L HN 0.016 nan 8.230 nan 0.000 0.452 81 N N 0.599 119.503 118.700 0.340 0.000 2.058 81 N HA -0.244 4.485 4.740 -0.018 0.000 0.191 81 N C 1.733 177.351 175.510 0.180 0.000 1.037 81 N CA 1.556 54.752 53.050 0.242 0.000 0.848 81 N CB -0.504 38.067 38.487 0.139 0.000 1.021 81 N HN 0.388 nan 8.380 nan 0.000 0.422 82 K N 1.196 121.687 120.400 0.152 0.000 2.189 82 K HA -0.133 4.176 4.320 -0.018 0.000 0.207 82 K C 1.566 178.239 176.600 0.123 0.000 1.046 82 K CA 1.348 57.704 56.287 0.115 0.000 0.928 82 K CB 0.064 32.628 32.500 0.107 0.000 0.720 82 K HN 0.177 nan 8.250 nan 0.000 0.458 83 R N -0.516 120.082 120.500 0.164 0.000 2.254 83 R HA 0.066 4.395 4.340 -0.018 0.000 0.195 83 R C 0.396 176.808 176.300 0.187 0.000 0.957 83 R CA 0.148 56.344 56.100 0.160 0.000 1.024 83 R CB 0.356 30.756 30.300 0.166 0.000 0.952 83 R HN -0.027 nan 8.270 nan 0.000 0.484 84 T N 2.657 117.366 114.554 0.258 0.000 2.851 84 T HA 0.008 4.347 4.350 -0.018 0.000 0.298 84 T C 0.037 174.788 174.700 0.085 0.000 0.977 84 T CA -0.223 62.053 62.100 0.293 0.000 1.126 84 T CB 0.834 70.014 68.868 0.521 0.000 0.916 84 T HN 0.239 nan 8.240 nan 0.000 0.529 85 Q N 3.316 123.084 119.800 -0.053 0.000 2.450 85 Q HA 0.027 4.356 4.340 -0.018 0.000 0.294 85 Q C -0.636 175.179 176.000 -0.309 0.000 1.129 85 Q CA -0.132 55.547 55.803 -0.207 0.000 0.970 85 Q CB 0.306 28.840 28.738 -0.339 0.000 1.294 85 Q HN 0.502 nan 8.270 nan 0.000 0.453 86 D N 0.500 120.749 120.400 -0.252 0.000 2.371 86 D HA 0.385 5.014 4.640 -0.018 0.000 0.242 86 D C -0.967 175.106 176.300 -0.378 0.000 1.218 86 D CA 0.161 54.064 54.000 -0.163 0.000 0.945 86 D CB 0.363 41.126 40.800 -0.061 0.000 1.137 86 D HN 0.374 nan 8.370 nan 0.000 0.464 87 F N -0.709 119.203 119.950 -0.064 0.000 2.640 87 F HA 0.288 4.804 4.527 -0.018 0.000 0.324 87 F C -0.548 175.304 175.800 0.087 0.000 1.077 87 F CA -1.192 56.790 58.000 -0.031 0.000 0.965 87 F CB 1.054 39.979 39.000 -0.126 0.000 1.351 87 F HN 0.332 nan 8.300 nan 0.000 0.487 88 W N 3.201 124.570 121.300 0.114 0.000 2.724 88 W HA 0.170 4.819 4.660 -0.018 0.000 0.347 88 W C -0.205 176.330 176.519 0.027 0.000 1.338 88 W CA -0.553 56.813 57.345 0.035 0.000 1.450 88 W CB 0.320 29.790 29.460 0.017 0.000 1.534 88 W HN 0.455 nan 8.180 nan 0.000 0.508 89 E N 4.171 124.216 120.200 -0.257 0.000 2.606 89 E HA -0.063 4.276 4.350 -0.018 0.000 0.248 89 E C 0.460 176.571 176.600 -0.815 0.000 1.005 89 E CA 0.217 56.347 56.400 -0.450 0.000 0.946 89 E CB 0.648 30.166 29.700 -0.302 0.000 0.928 89 E HN 0.428 nan 8.360 nan 0.000 0.494 90 V N 4.254 123.852 119.914 -0.527 0.000 3.996 90 V HA -0.149 3.960 4.120 -0.018 0.000 0.296 90 V C 0.063 175.918 176.094 -0.399 0.000 1.074 90 V CA 0.141 62.162 62.300 -0.466 0.000 1.132 90 V CB 0.538 32.186 31.823 -0.291 0.000 1.161 90 V HN 0.807 nan 8.190 nan 0.000 0.475 91 Q N 1.627 121.276 119.800 -0.251 0.000 2.292 91 Q HA 0.037 4.366 4.340 -0.018 0.000 0.290 91 Q C 0.819 176.767 176.000 -0.086 0.000 1.161 91 Q CA 0.401 56.130 55.803 -0.124 0.000 0.974 91 Q CB -0.062 28.675 28.738 -0.002 0.000 1.136 91 Q HN 0.643 nan 8.270 nan 0.000 0.398 92 L N 0.137 121.301 121.223 -0.099 0.000 2.509 92 L HA 0.289 4.619 4.340 -0.018 0.000 0.222 92 L C 0.990 177.864 176.870 0.006 0.000 1.123 92 L CA -0.072 54.732 54.840 -0.060 0.000 0.856 92 L CB -0.157 41.852 42.059 -0.084 0.000 0.985 92 L HN 0.430 nan 8.230 nan 0.000 0.456 93 G N 0.547 109.363 108.800 0.026 0.000 2.488 93 G HA2 0.686 4.636 3.960 -0.018 0.000 0.318 93 G HA3 0.686 4.636 3.960 -0.018 0.000 0.318 93 G C -0.817 174.145 174.900 0.103 0.000 1.188 93 G CA -0.641 44.486 45.100 0.047 0.000 0.944 93 G HN 0.053 nan 8.290 nan 0.000 0.495 94 I N 1.465 122.063 120.570 0.047 0.000 2.406 94 I HA 0.266 4.425 4.170 -0.018 0.000 0.290 94 I C -1.811 174.314 176.117 0.014 0.000 0.999 94 I CA -1.992 59.297 61.300 -0.018 0.000 1.124 94 I CB 2.574 40.477 38.000 -0.163 0.000 1.289 94 I HN 0.292 nan 8.210 nan 0.000 0.441 95 P HA -0.028 nan 4.420 nan 0.000 0.266 95 P C -0.308 176.928 177.300 -0.107 0.000 1.419 95 P CA -0.003 63.078 63.100 -0.031 0.000 1.112 95 P CB -0.038 31.613 31.700 -0.081 0.000 1.438 96 H N 5.866 124.764 119.070 -0.287 0.000 3.125 96 H HA -0.012 4.533 4.556 -0.018 0.000 0.310 96 H C -1.380 173.523 175.328 -0.708 0.000 0.980 96 H CA -1.171 54.586 56.048 -0.486 0.000 1.422 96 H CB 0.574 30.047 29.762 -0.482 0.000 1.432 96 H HN 0.212 nan 8.280 nan 0.000 0.577 97 P HA -0.124 nan 4.420 nan 0.000 0.216 97 P C 1.087 177.928 177.300 -0.764 0.000 1.150 97 P CA 1.938 64.520 63.100 -0.864 0.000 0.837 97 P CB -0.032 31.065 31.700 -1.006 0.000 0.786 98 A N -0.512 121.899 122.820 -0.681 0.000 2.234 98 A HA 0.033 4.342 4.320 -0.018 0.000 0.216 98 A C 1.856 179.430 177.584 -0.017 0.000 1.167 98 A CA 1.567 53.358 52.037 -0.410 0.000 0.698 98 A CB -1.393 17.442 19.000 -0.276 0.000 0.779 98 A HN 0.331 nan 8.150 nan 0.000 0.475 99 G N -0.575 108.045 108.800 -0.300 0.000 4.100 99 G HA2 0.481 4.430 3.960 -0.018 0.000 0.294 99 G HA3 0.481 4.430 3.960 -0.018 0.000 0.294 99 G C -0.171 174.642 174.900 -0.145 0.000 1.040 99 G CA -0.390 44.598 45.100 -0.187 0.000 0.829 99 G HN 0.282 nan 8.290 nan 0.000 0.505 100 L N 1.113 122.158 121.223 -0.296 0.000 2.272 100 L HA 0.430 4.760 4.340 -0.018 0.000 0.289 100 L C 0.057 176.857 176.870 -0.117 0.000 1.032 100 L CA -1.011 53.618 54.840 -0.351 0.000 0.810 100 L CB 1.391 42.921 42.059 -0.882 0.000 1.205 100 L HN 0.001 nan 8.230 nan 0.000 0.422 101 K N 3.143 123.621 120.400 0.130 0.000 2.472 101 K HA 0.060 4.369 4.320 -0.018 0.000 0.280 101 K C -0.066 176.620 176.600 0.144 0.000 1.028 101 K CA -0.375 56.016 56.287 0.173 0.000 1.045 101 K CB 0.059 32.666 32.500 0.178 0.000 0.902 101 K HN 0.531 nan 8.250 nan 0.000 0.478 102 K N 1.827 122.345 120.400 0.196 0.000 2.494 102 K HA 0.009 4.319 4.320 -0.018 0.000 0.273 102 K C -0.442 176.272 176.600 0.189 0.000 0.970 102 K CA 0.145 56.601 56.287 0.281 0.000 0.963 102 K CB 0.341 32.992 32.500 0.252 0.000 0.913 102 K HN 0.293 nan 8.250 nan 0.000 0.502 103 K N 0.945 121.462 120.400 0.195 0.000 2.533 103 K HA 0.248 4.557 4.320 -0.018 0.000 0.272 103 K C 0.000 176.645 176.600 0.074 0.000 0.985 103 K CA -0.779 55.576 56.287 0.113 0.000 0.876 103 K CB 1.701 34.264 32.500 0.105 0.000 1.452 103 K HN 0.543 nan 8.250 nan 0.000 0.439 104 K N -0.043 120.369 120.400 0.019 0.000 1.965 104 K HA 0.049 4.358 4.320 -0.018 0.000 0.214 104 K C -0.419 176.166 176.600 -0.025 0.000 1.046 104 K CA 1.448 57.733 56.287 -0.004 0.000 0.944 104 K CB -0.026 32.458 32.500 -0.028 0.000 0.726 104 K HN 0.523 nan 8.250 nan 0.000 0.441 105 S N 1.032 116.661 115.700 -0.118 0.000 2.620 105 S HA 0.208 4.667 4.470 -0.018 0.000 0.244 105 S C -0.368 174.083 174.600 -0.248 0.000 1.192 105 S CA -1.005 57.121 58.200 -0.123 0.000 1.148 105 S CB 1.295 64.439 63.200 -0.094 0.000 1.106 105 S HN 0.200 nan 8.310 nan 0.000 0.474 106 V N 1.279 121.132 119.914 -0.102 0.000 3.237 106 V HA 0.683 4.792 4.120 -0.018 0.000 0.305 106 V C 0.224 176.319 176.094 0.002 0.000 1.096 106 V CA 0.082 62.299 62.300 -0.138 0.000 1.130 106 V CB 0.640 32.298 31.823 -0.274 0.000 1.048 106 V HN 0.690 nan 8.190 nan 0.000 0.484 107 T N 1.643 116.166 114.554 -0.052 0.000 2.773 107 T HA 0.841 5.180 4.350 -0.018 0.000 0.278 107 T C -0.344 174.244 174.700 -0.186 0.000 1.011 107 T CA 0.049 62.183 62.100 0.057 0.000 1.014 107 T CB 1.735 70.696 68.868 0.154 0.000 1.293 107 T HN 1.788 nan 8.240 nan 0.000 0.554 108 V N -1.044 118.829 119.914 -0.068 0.000 3.147 108 V HA 0.800 4.909 4.120 -0.018 0.000 0.299 108 V C -2.056 174.045 176.094 0.012 0.000 1.302 108 V CA -1.048 61.172 62.300 -0.133 0.000 1.015 108 V CB 1.500 33.145 31.823 -0.297 0.000 1.086 108 V HN 0.800 nan 8.190 nan 0.000 0.437 109 L N 1.933 123.166 121.223 0.016 0.000 2.388 109 L HA 0.696 5.025 4.340 -0.018 0.000 0.264 109 L C -1.262 175.655 176.870 0.078 0.000 0.998 109 L CA -0.414 54.456 54.840 0.051 0.000 0.817 109 L CB 2.374 44.442 42.059 0.014 0.000 1.338 109 L HN 0.866 nan 8.230 nan 0.000 0.414 110 D N 2.090 122.545 120.400 0.091 0.000 2.432 110 D HA 0.236 4.865 4.640 -0.018 0.000 0.265 110 D C -0.542 175.815 176.300 0.096 0.000 1.160 110 D CA -0.338 53.725 54.000 0.105 0.000 0.911 110 D CB 1.649 42.515 40.800 0.111 0.000 1.052 110 D HN 0.097 nan 8.370 nan 0.000 0.508 111 V N 2.709 122.688 119.914 0.108 0.000 2.843 111 V HA 0.105 4.214 4.120 -0.018 0.000 0.305 111 V C 1.797 177.942 176.094 0.086 0.000 1.120 111 V CA 0.694 63.060 62.300 0.109 0.000 1.254 111 V CB 1.000 32.931 31.823 0.179 0.000 0.901 111 V HN 0.568 nan 8.190 nan 0.000 0.503 112 G N 3.051 111.898 108.800 0.079 0.000 3.048 112 G HA2 0.001 3.950 3.960 -0.018 0.000 0.151 112 G HA3 0.001 3.950 3.960 -0.018 0.000 0.151 112 G C 0.214 175.159 174.900 0.076 0.000 1.803 112 G CA -0.200 44.943 45.100 0.072 0.000 1.047 112 G HN 0.752 nan 8.290 nan 0.000 0.513 113 D N 1.786 122.249 120.400 0.104 0.000 2.745 113 D HA 0.292 4.921 4.640 -0.018 0.000 0.229 113 D C 1.662 178.061 176.300 0.166 0.000 1.088 113 D CA 0.518 54.634 54.000 0.194 0.000 1.054 113 D CB 0.308 41.239 40.800 0.219 0.000 1.132 113 D HN 0.335 nan 8.370 nan 0.000 0.464 114 A N 1.159 123.992 122.820 0.021 0.000 1.862 114 A HA -0.317 3.992 4.320 -0.018 0.000 0.217 114 A C 1.639 179.086 177.584 -0.228 0.000 1.251 114 A CA 1.396 53.295 52.037 -0.230 0.000 0.673 114 A CB -1.123 17.423 19.000 -0.757 0.000 0.843 114 A HN 0.406 nan 8.150 nan 0.000 0.458 115 Y N -1.066 118.918 120.300 -0.526 0.000 2.133 115 Y HA -0.274 4.265 4.550 -0.018 0.000 0.279 115 Y C 2.130 177.817 175.900 -0.356 0.000 1.209 115 Y CA 2.023 59.839 58.100 -0.473 0.000 1.152 115 Y CB -0.970 37.137 38.460 -0.587 0.000 0.961 115 Y HN 0.346 nan 8.280 nan 0.000 0.512 116 F N -1.664 118.316 119.950 0.050 0.000 2.802 116 F HA -0.013 4.503 4.527 -0.018 0.000 0.300 116 F C 1.913 177.748 175.800 0.059 0.000 1.168 116 F CA 0.779 58.806 58.000 0.044 0.000 1.433 116 F CB -0.175 38.856 39.000 0.052 0.000 1.115 116 F HN -0.178 nan 8.300 nan 0.000 0.582 117 S N -0.918 114.899 115.700 0.195 0.000 2.539 117 S HA 0.205 4.665 4.470 -0.018 0.000 0.221 117 S C 0.345 175.036 174.600 0.151 0.000 0.987 117 S CA -0.051 58.251 58.200 0.170 0.000 0.929 117 S CB 0.319 63.614 63.200 0.158 0.000 0.832 117 S HN -0.120 nan 8.310 nan 0.000 0.492 118 V N 5.231 125.218 119.914 0.121 0.000 2.370 118 V HA 0.351 4.460 4.120 -0.018 0.000 0.283 118 V C -2.260 173.891 176.094 0.096 0.000 1.023 118 V CA -2.279 60.091 62.300 0.115 0.000 0.857 118 V CB 1.478 33.365 31.823 0.107 0.000 0.985 118 V HN 0.130 nan 8.190 nan 0.000 0.443 119 P HA 0.086 nan 4.420 nan 0.000 0.267 119 P C -0.730 176.623 177.300 0.087 0.000 1.200 119 P CA -0.191 62.972 63.100 0.104 0.000 0.772 119 P CB 1.343 33.108 31.700 0.109 0.000 0.855 120 L N 2.235 123.507 121.223 0.081 0.000 2.352 120 L HA 0.438 4.767 4.340 -0.018 0.000 0.269 120 L C 0.019 176.940 176.870 0.086 0.000 1.034 120 L CA -0.671 54.205 54.840 0.061 0.000 0.806 120 L CB 0.608 42.675 42.059 0.013 0.000 1.244 120 L HN 0.220 nan 8.230 nan 0.000 0.447 121 D N 1.745 122.202 120.400 0.095 0.000 2.479 121 D HA -0.086 4.543 4.640 -0.018 0.000 0.257 121 D C 1.041 177.423 176.300 0.135 0.000 1.230 121 D CA 0.755 54.825 54.000 0.117 0.000 0.912 121 D CB 0.586 41.460 40.800 0.123 0.000 1.130 121 D HN 0.681 nan 8.370 nan 0.000 0.515 122 E N 2.251 122.520 120.200 0.115 0.000 2.394 122 E HA -0.215 4.124 4.350 -0.018 0.000 0.202 122 E C 0.378 177.057 176.600 0.131 0.000 1.029 122 E CA 1.298 57.765 56.400 0.112 0.000 0.855 122 E CB 0.326 30.082 29.700 0.092 0.000 0.770 122 E HN 0.518 nan 8.360 nan 0.000 0.527 123 D N -1.357 119.141 120.400 0.164 0.000 2.449 123 D HA -0.024 4.606 4.640 -0.018 0.000 0.210 123 D C 0.469 176.958 176.300 0.316 0.000 1.094 123 D CA 0.031 54.154 54.000 0.206 0.000 0.846 123 D CB 0.182 41.090 40.800 0.180 0.000 1.003 123 D HN 0.164 nan 8.370 nan 0.000 0.504 124 F N 1.519 121.521 119.950 0.086 0.000 2.639 124 F HA 0.274 4.791 4.527 -0.017 0.000 0.302 124 F C 1.747 177.597 175.800 0.084 0.000 1.097 124 F CA -0.215 57.809 58.000 0.041 0.000 1.294 124 F CB 0.178 39.093 39.000 -0.141 0.000 1.027 124 F HN -0.299 nan 8.300 nan 0.000 0.550 125 R N 0.645 121.227 120.500 0.137 0.000 2.093 125 R HA -0.077 4.252 4.340 -0.018 0.000 0.224 125 R C 2.180 178.515 176.300 0.059 0.000 1.101 125 R CA 1.408 57.552 56.100 0.074 0.000 0.979 125 R CB -0.205 30.163 30.300 0.113 0.000 0.877 125 R HN 0.316 nan 8.270 nan 0.000 0.441 126 K N -0.175 120.269 120.400 0.074 0.000 2.442 126 K HA -0.147 4.163 4.320 -0.018 0.000 0.198 126 K C 0.507 177.011 176.600 -0.160 0.000 1.044 126 K CA 1.363 57.641 56.287 -0.015 0.000 0.948 126 K CB -0.049 32.418 32.500 -0.055 0.000 0.762 126 K HN 0.261 nan 8.250 nan 0.000 0.472 127 Y N 1.660 121.772 120.300 -0.314 0.000 2.457 127 Y HA 0.060 4.601 4.550 -0.017 0.000 0.263 127 Y C 2.213 177.938 175.900 -0.292 0.000 1.164 127 Y CA 0.586 58.368 58.100 -0.531 0.000 1.274 127 Y CB 0.358 38.258 38.460 -0.934 0.000 1.097 127 Y HN 0.274 nan 8.280 nan 0.000 0.523 128 T N -2.613 111.945 114.554 0.008 0.000 3.065 128 T HA 0.370 4.709 4.350 -0.018 0.000 0.252 128 T C 1.124 176.064 174.700 0.401 0.000 1.099 128 T CA 0.154 62.395 62.100 0.235 0.000 1.063 128 T CB -0.418 68.601 68.868 0.252 0.000 0.948 128 T HN 0.178 nan 8.240 nan 0.000 0.506 129 A N 1.901 124.894 122.820 0.288 0.000 2.603 129 A HA 0.460 4.769 4.320 -0.018 0.000 0.235 129 A C 0.104 177.940 177.584 0.420 0.000 1.035 129 A CA 0.026 52.251 52.037 0.314 0.000 0.755 129 A CB -0.719 18.400 19.000 0.198 0.000 0.954 129 A HN 0.918 nan 8.150 nan 0.000 0.511 130 F N -0.761 119.229 119.950 0.066 0.000 2.985 130 F HA 0.845 5.363 4.527 -0.014 0.000 0.322 130 F C -0.391 175.428 175.800 0.032 0.000 1.187 130 F CA -0.486 57.534 58.000 0.033 0.000 0.910 130 F CB 1.019 40.015 39.000 -0.008 0.000 1.411 130 F HN 0.892 nan 8.300 nan 0.000 0.492 131 T N -0.117 114.349 114.554 -0.147 0.000 2.942 131 T HA 0.673 5.013 4.350 -0.018 0.000 0.327 131 T C -1.097 173.573 174.700 -0.050 0.000 1.360 131 T CA -0.670 61.296 62.100 -0.224 0.000 1.055 131 T CB 1.468 70.259 68.868 -0.128 0.000 1.261 131 T HN 1.284 nan 8.240 nan 0.000 0.485 132 I N -0.483 120.054 120.570 -0.055 0.000 2.377 132 I HA 0.690 4.849 4.170 -0.018 0.000 0.293 132 I C -2.890 173.202 176.117 -0.042 0.000 0.987 132 I CA -2.874 58.414 61.300 -0.019 0.000 1.185 132 I CB 1.366 39.366 38.000 -0.001 0.000 1.341 132 I HN 0.308 nan 8.210 nan 0.000 0.455 133 P HA 0.002 nan 4.420 nan 0.000 0.273 133 P C -0.076 177.194 177.300 -0.051 0.000 1.258 133 P CA -0.133 62.935 63.100 -0.053 0.000 0.802 133 P CB 0.445 32.113 31.700 -0.053 0.000 1.040 134 S N -0.636 115.033 115.700 -0.051 0.000 2.593 134 S HA 0.121 4.581 4.470 -0.018 0.000 0.269 134 S C 1.592 176.165 174.600 -0.044 0.000 1.334 134 S CA -0.429 57.742 58.200 -0.047 0.000 1.015 134 S CB -0.472 62.700 63.200 -0.046 0.000 0.912 134 S HN 0.224 nan 8.310 nan 0.000 0.541 135 I N 2.085 122.631 120.570 -0.041 0.000 2.700 135 I HA -0.085 4.074 4.170 -0.018 0.000 0.261 135 I C 1.307 177.404 176.117 -0.034 0.000 1.219 135 I CA 0.712 61.988 61.300 -0.039 0.000 1.463 135 I CB -0.387 37.593 38.000 -0.034 0.000 1.092 135 I HN 0.568 nan 8.210 nan 0.000 0.452 136 N N -0.015 118.665 118.700 -0.033 0.000 2.471 136 N HA 0.124 4.853 4.740 -0.018 0.000 0.288 136 N C 0.605 176.094 175.510 -0.034 0.000 1.220 136 N CA -0.584 52.448 53.050 -0.029 0.000 0.893 136 N CB 1.005 39.475 38.487 -0.028 0.000 1.256 136 N HN -0.185 nan 8.380 nan 0.000 0.534 137 N N 0.507 119.187 118.700 -0.033 0.000 2.571 137 N HA -0.090 4.639 4.740 -0.018 0.000 0.189 137 N C -0.359 175.122 175.510 -0.049 0.000 1.154 137 N CA 0.361 53.386 53.050 -0.041 0.000 0.907 137 N CB -0.081 38.383 38.487 -0.039 0.000 0.977 137 N HN 0.589 nan 8.380 nan 0.000 0.449 138 E N -1.154 119.020 120.200 -0.043 0.000 2.391 138 E HA 0.052 4.391 4.350 -0.018 0.000 0.255 138 E C -0.573 175.997 176.600 -0.050 0.000 1.187 138 E CA 0.155 56.528 56.400 -0.045 0.000 0.941 138 E CB 0.378 30.055 29.700 -0.039 0.000 1.010 138 E HN -0.022 nan 8.360 nan 0.000 0.458 139 T N 1.676 116.198 114.554 -0.053 0.000 3.374 139 T HA 0.240 4.579 4.350 -0.018 0.000 0.267 139 T C -2.213 172.453 174.700 -0.057 0.000 0.996 139 T CA -0.840 61.226 62.100 -0.057 0.000 0.977 139 T CB 0.213 69.043 68.868 -0.063 0.000 1.149 139 T HN 0.395 nan 8.240 nan 0.000 0.517 140 P HA 0.344 nan 4.420 nan 0.000 0.232 140 P C 0.614 177.874 177.300 -0.065 0.000 1.814 140 P CA -0.146 62.919 63.100 -0.060 0.000 1.085 140 P CB 0.186 31.853 31.700 -0.055 0.000 1.901 141 G N 2.645 111.403 108.800 -0.070 0.000 2.630 141 G HA2 0.246 4.196 3.960 -0.018 0.000 0.236 141 G HA3 0.246 4.196 3.960 -0.018 0.000 0.236 141 G C -0.026 174.818 174.900 -0.093 0.000 1.248 141 G CA -0.557 44.498 45.100 -0.075 0.000 0.844 141 G HN 0.421 nan 8.290 nan 0.000 0.588 142 I N 0.748 121.265 120.570 -0.090 0.000 2.353 142 I HA 0.300 4.459 4.170 -0.018 0.000 0.293 142 I C 0.542 176.551 176.117 -0.180 0.000 0.992 142 I CA -0.360 60.869 61.300 -0.118 0.000 1.268 142 I CB 1.352 39.335 38.000 -0.027 0.000 1.387 142 I HN 0.302 nan 8.210 nan 0.000 0.478 143 R N 5.731 126.063 120.500 -0.281 0.000 2.393 143 R HA 0.624 4.953 4.340 -0.018 0.000 0.310 143 R C -1.520 174.461 176.300 -0.531 0.000 0.968 143 R CA -0.585 55.304 56.100 -0.350 0.000 0.867 143 R CB 1.568 31.716 30.300 -0.253 0.000 1.124 143 R HN 0.451 nan 8.270 nan 0.000 0.450 144 Y N 0.317 120.270 120.300 -0.578 0.000 2.638 144 Y HA 0.283 4.823 4.550 -0.016 0.000 0.339 144 Y C -0.423 175.315 175.900 -0.271 0.000 1.084 144 Y CA -0.855 56.973 58.100 -0.454 0.000 1.068 144 Y CB 2.431 40.572 38.460 -0.531 0.000 1.294 144 Y HN 0.478 nan 8.280 nan 0.000 0.480 145 Q N 0.062 119.992 119.800 0.218 0.000 2.391 145 Q HA 0.466 4.795 4.340 -0.018 0.000 0.279 145 Q C -2.243 173.923 176.000 0.277 0.000 1.028 145 Q CA -1.017 54.956 55.803 0.283 0.000 0.836 145 Q CB 1.758 30.596 28.738 0.168 0.000 1.414 145 Q HN 0.600 nan 8.270 nan 0.000 0.397 146 Y N 1.815 122.292 120.300 0.296 0.000 2.346 146 Y HA 0.210 4.750 4.550 -0.016 0.000 0.330 146 Y C 0.698 176.677 175.900 0.133 0.000 1.178 146 Y CA 0.146 58.369 58.100 0.206 0.000 1.331 146 Y CB 0.925 39.462 38.460 0.129 0.000 1.253 146 Y HN 0.741 nan 8.280 nan 0.000 0.529 147 N N 0.903 119.824 118.700 0.367 0.000 2.171 147 N HA 0.126 4.855 4.740 -0.018 0.000 0.212 147 N C -0.702 174.918 175.510 0.183 0.000 1.184 147 N CA 0.317 53.502 53.050 0.225 0.000 0.888 147 N CB 0.852 39.459 38.487 0.200 0.000 1.038 147 N HN 0.371 nan 8.380 nan 0.000 0.517 148 V N -2.824 117.199 119.914 0.182 0.000 3.156 148 V HA 0.551 4.660 4.120 -0.018 0.000 0.310 148 V C 0.010 176.049 176.094 -0.092 0.000 1.234 148 V CA -1.202 61.146 62.300 0.081 0.000 1.065 148 V CB 1.444 33.361 31.823 0.157 0.000 1.088 148 V HN -0.159 nan 8.190 nan 0.000 0.451 149 L N 1.497 122.638 121.223 -0.137 0.000 2.514 149 L HA 0.274 4.603 4.340 -0.018 0.000 0.280 149 L C -2.155 174.408 176.870 -0.512 0.000 1.223 149 L CA -0.839 53.886 54.840 -0.191 0.000 0.864 149 L CB -0.157 41.822 42.059 -0.133 0.000 1.118 149 L HN 0.501 nan 8.230 nan 0.000 0.494 150 P HA 0.060 nan 4.420 nan 0.000 0.274 150 P C -0.074 176.871 177.300 -0.591 0.000 1.246 150 P CA -0.465 62.106 63.100 -0.880 0.000 0.795 150 P CB 0.606 31.697 31.700 -1.014 0.000 1.006 151 Q N 0.597 120.130 119.800 -0.445 0.000 2.435 151 Q HA 0.058 4.388 4.340 -0.018 0.000 0.207 151 Q C 0.622 176.501 176.000 -0.202 0.000 0.956 151 Q CA 0.991 56.582 55.803 -0.354 0.000 0.917 151 Q CB -0.343 28.307 28.738 -0.146 0.000 0.997 151 Q HN 0.697 nan 8.270 nan 0.000 0.497 152 G N -0.143 108.613 108.800 -0.072 0.000 5.302 152 G HA2 0.039 3.988 3.960 -0.018 0.000 0.223 152 G HA3 0.039 3.988 3.960 -0.018 0.000 0.223 152 G C -1.093 173.803 174.900 -0.008 0.000 0.832 152 G CA -0.722 44.354 45.100 -0.040 0.000 0.714 152 G HN 0.275 nan 8.290 nan 0.000 0.444 153 W N 1.869 122.954 121.300 -0.359 0.000 2.148 153 W HA 0.322 4.972 4.660 -0.017 0.000 0.347 153 W C 1.437 177.852 176.519 -0.174 0.000 1.288 153 W CA -0.415 56.706 57.345 -0.374 0.000 1.252 153 W CB 0.991 30.129 29.460 -0.537 0.000 1.156 153 W HN 0.141 nan 8.180 nan 0.000 0.580 154 K N 2.660 122.623 120.400 -0.728 0.000 2.030 154 K HA -0.228 4.081 4.320 -0.018 0.000 0.222 154 K C 1.904 177.896 176.600 -1.013 0.000 1.056 154 K CA 2.506 58.367 56.287 -0.710 0.000 0.957 154 K CB -1.038 31.181 32.500 -0.467 0.000 0.727 154 K HN 0.774 nan 8.250 nan 0.000 0.452 155 G N -0.418 107.235 108.800 -1.913 0.000 2.708 155 G HA2 -0.121 3.829 3.960 -0.018 0.000 0.210 155 G HA3 -0.121 3.829 3.960 -0.018 0.000 0.210 155 G C 1.175 175.327 174.900 -1.246 0.000 1.141 155 G CA 0.559 44.355 45.100 -2.175 0.000 0.788 155 G HN 0.316 nan 8.290 nan 0.000 0.531 156 S N 1.439 116.710 115.700 -0.715 0.000 2.370 156 S HA -0.078 4.381 4.470 -0.018 0.000 0.226 156 S C -0.012 174.338 174.600 -0.416 0.000 1.033 156 S CA 1.296 59.287 58.200 -0.348 0.000 1.011 156 S CB -0.506 62.738 63.200 0.074 0.000 0.852 156 S HN 0.346 nan 8.310 nan 0.000 0.457 157 P HA 0.157 nan 4.420 nan 0.000 0.229 157 P C 0.998 178.169 177.300 -0.216 0.000 1.160 157 P CA 0.783 63.787 63.100 -0.159 0.000 0.777 157 P CB -0.009 31.646 31.700 -0.075 0.000 0.814 158 A N -0.076 122.547 122.820 -0.328 0.000 1.844 158 A HA -0.035 4.274 4.320 -0.018 0.000 0.212 158 A C 2.043 179.488 177.584 -0.231 0.000 1.221 158 A CA 0.899 52.761 52.037 -0.293 0.000 0.607 158 A CB -1.359 17.412 19.000 -0.382 0.000 0.878 158 A HN 0.036 nan 8.150 nan 0.000 0.451 159 I N -0.869 119.533 120.570 -0.280 0.000 2.700 159 I HA -0.174 3.986 4.170 -0.018 0.000 0.261 159 I C 2.197 178.250 176.117 -0.107 0.000 1.219 159 I CA 0.940 62.160 61.300 -0.133 0.000 1.463 159 I CB -0.295 37.666 38.000 -0.065 0.000 1.092 159 I HN 0.469 nan 8.210 nan 0.000 0.452 160 F N 1.894 121.642 119.950 -0.336 0.000 2.049 160 F HA -0.183 4.333 4.527 -0.018 0.000 0.288 160 F C 2.654 178.312 175.800 -0.237 0.000 1.141 160 F CA 1.707 59.496 58.000 -0.351 0.000 1.165 160 F CB -0.949 37.690 39.000 -0.602 0.000 1.012 160 F HN -0.043 nan 8.300 nan 0.000 0.475 161 Q N 0.181 119.619 119.800 -0.604 0.000 2.197 161 Q HA -0.296 4.033 4.340 -0.018 0.000 0.211 161 Q C 2.295 178.050 176.000 -0.408 0.000 0.993 161 Q CA 2.423 57.881 55.803 -0.576 0.000 0.883 161 Q CB -0.477 28.085 28.738 -0.293 0.000 0.916 161 Q HN 0.567 nan 8.270 nan 0.000 0.418 162 S N -0.503 115.034 115.700 -0.271 0.000 2.404 162 S HA -0.185 4.274 4.470 -0.018 0.000 0.216 162 S C 1.963 176.441 174.600 -0.203 0.000 1.039 162 S CA 1.877 59.979 58.200 -0.163 0.000 1.062 162 S CB -0.640 62.513 63.200 -0.078 0.000 1.046 162 S HN 0.611 nan 8.310 nan 0.000 0.415 163 S N 1.640 117.227 115.700 -0.188 0.000 2.389 163 S HA -0.239 4.220 4.470 -0.018 0.000 0.231 163 S C 1.819 176.257 174.600 -0.269 0.000 1.052 163 S CA 1.936 60.033 58.200 -0.171 0.000 1.053 163 S CB -0.748 62.400 63.200 -0.087 0.000 0.886 163 S HN 0.617 nan 8.310 nan 0.000 0.456 164 M N 2.190 121.526 119.600 -0.439 0.000 2.180 164 M HA -0.151 4.318 4.480 -0.018 0.000 0.260 164 M C 2.055 178.160 176.300 -0.325 0.000 1.071 164 M CA 2.052 57.071 55.300 -0.467 0.000 1.096 164 M CB -1.745 30.411 32.600 -0.739 0.000 1.276 164 M HN 0.218 nan 8.290 nan 0.000 0.426 165 T N 1.255 115.638 114.554 -0.286 0.000 2.565 165 T HA -0.257 4.083 4.350 -0.018 0.000 0.265 165 T C 1.600 176.197 174.700 -0.172 0.000 1.082 165 T CA 2.446 64.432 62.100 -0.190 0.000 1.173 165 T CB -0.475 68.305 68.868 -0.147 0.000 0.864 165 T HN 0.485 nan 8.240 nan 0.000 0.425 166 K N 0.389 120.687 120.400 -0.171 0.000 2.589 166 K HA -0.002 4.308 4.320 -0.018 0.000 0.195 166 K C 1.787 178.236 176.600 -0.253 0.000 1.042 166 K CA 0.680 56.870 56.287 -0.163 0.000 0.940 166 K CB -0.243 32.179 32.500 -0.130 0.000 0.776 166 K HN 0.464 nan 8.250 nan 0.000 0.487 167 I N -0.252 120.131 120.570 -0.312 0.000 2.899 167 I HA -0.136 4.024 4.170 -0.018 0.000 0.257 167 I C 1.838 177.823 176.117 -0.221 0.000 1.115 167 I CA 0.307 61.329 61.300 -0.462 0.000 1.451 167 I CB 0.010 37.675 38.000 -0.559 0.000 1.251 167 I HN 0.016 nan 8.210 nan 0.000 0.456 168 L N 0.998 122.116 121.223 -0.175 0.000 2.265 168 L HA -0.207 4.122 4.340 -0.018 0.000 0.215 168 L C 2.476 179.381 176.870 0.059 0.000 1.117 168 L CA 1.133 55.955 54.840 -0.031 0.000 0.782 168 L CB -0.624 41.389 42.059 -0.076 0.000 0.914 168 L HN 0.381 nan 8.230 nan 0.000 0.441 169 E N 1.239 121.428 120.200 -0.018 0.000 2.048 169 E HA -0.243 4.096 4.350 -0.018 0.000 0.202 169 E C -0.534 176.082 176.600 0.026 0.000 1.021 169 E CA 2.066 58.460 56.400 -0.010 0.000 0.825 169 E CB -0.781 28.893 29.700 -0.044 0.000 0.756 169 E HN 0.323 nan 8.360 nan 0.000 0.454 170 P HA -0.142 nan 4.420 nan 0.000 0.221 170 P C 1.437 178.767 177.300 0.050 0.000 1.150 170 P CA 0.982 64.101 63.100 0.031 0.000 0.800 170 P CB -0.263 31.453 31.700 0.026 0.000 0.787 171 F N 2.087 122.036 119.950 -0.000 0.000 2.098 171 F HA -0.045 4.471 4.527 -0.018 0.000 0.294 171 F C 2.262 178.057 175.800 -0.008 0.000 1.107 171 F CA 1.573 59.575 58.000 0.003 0.000 1.234 171 F CB -0.531 38.574 39.000 0.174 0.000 1.002 171 F HN -0.282 nan 8.300 nan 0.000 0.472 172 K N 0.214 120.692 120.400 0.130 0.000 2.160 172 K HA -0.221 4.088 4.320 -0.018 0.000 0.206 172 K C 2.040 178.590 176.600 -0.082 0.000 1.047 172 K CA 1.621 57.914 56.287 0.011 0.000 0.930 172 K CB -0.167 32.356 32.500 0.038 0.000 0.720 172 K HN 0.328 nan 8.250 nan 0.000 0.450 173 K N 0.895 121.250 120.400 -0.075 0.000 2.001 173 K HA -0.160 4.149 4.320 -0.018 0.000 0.208 173 K C 1.955 178.481 176.600 -0.123 0.000 1.048 173 K CA 1.434 57.673 56.287 -0.079 0.000 0.932 173 K CB -0.051 32.417 32.500 -0.054 0.000 0.715 173 K HN 0.234 nan 8.250 nan 0.000 0.437 174 Q N 0.547 120.239 119.800 -0.180 0.000 2.541 174 Q HA -0.023 4.306 4.340 -0.018 0.000 0.215 174 Q C -0.116 175.732 176.000 -0.253 0.000 0.977 174 Q CA 0.543 56.222 55.803 -0.207 0.000 0.934 174 Q CB 0.006 28.597 28.738 -0.244 0.000 0.988 174 Q HN 0.233 nan 8.270 nan 0.000 0.521 175 N N 0.197 118.737 118.700 -0.267 0.000 2.673 175 N HA 0.132 4.861 4.740 -0.018 0.000 0.265 175 N C -2.558 172.877 175.510 -0.125 0.000 1.709 175 N CA -0.817 52.096 53.050 -0.230 0.000 0.792 175 N CB 1.410 39.670 38.487 -0.379 0.000 1.286 175 N HN -0.014 nan 8.380 nan 0.000 0.506 176 P HA -0.042 nan 4.420 nan 0.000 0.242 176 P C -0.096 177.185 177.300 -0.030 0.000 1.198 176 P CA 1.035 64.104 63.100 -0.052 0.000 0.756 176 P CB -0.083 31.591 31.700 -0.044 0.000 0.911 177 D N -1.916 118.467 120.400 -0.027 0.000 2.462 177 D HA 0.097 4.726 4.640 -0.018 0.000 0.221 177 D C 0.177 176.492 176.300 0.024 0.000 1.173 177 D CA -0.012 53.987 54.000 -0.001 0.000 0.831 177 D CB 0.142 40.942 40.800 0.000 0.000 1.001 177 D HN 0.028 nan 8.370 nan 0.000 0.499 178 I N 1.547 122.132 120.570 0.024 0.000 2.499 178 I HA 0.203 4.362 4.170 -0.018 0.000 0.288 178 I C -0.297 175.843 176.117 0.038 0.000 1.048 178 I CA -1.478 59.860 61.300 0.062 0.000 1.062 178 I CB 1.931 39.993 38.000 0.103 0.000 1.238 178 I HN -0.139 nan 8.210 nan 0.000 0.426 179 V N 5.044 124.984 119.914 0.044 0.000 2.320 179 V HA 0.522 4.631 4.120 -0.018 0.000 0.265 179 V C 0.147 176.213 176.094 -0.048 0.000 1.048 179 V CA -0.425 61.829 62.300 -0.076 0.000 0.865 179 V CB 0.312 32.077 31.823 -0.097 0.000 1.043 179 V HN 0.460 nan 8.190 nan 0.000 0.474 180 I N 6.083 126.609 120.570 -0.074 0.000 2.301 180 I HA 0.380 4.539 4.170 -0.018 0.000 0.292 180 I C -0.498 175.591 176.117 -0.047 0.000 1.046 180 I CA -0.300 61.022 61.300 0.036 0.000 1.282 180 I CB 0.499 38.526 38.000 0.046 0.000 1.409 180 I HN 0.535 nan 8.210 nan 0.000 0.484 181 Y N 5.023 125.385 120.300 0.104 0.000 2.308 181 Y HA 0.369 4.908 4.550 -0.018 0.000 0.329 181 Y C 0.396 176.312 175.900 0.028 0.000 1.111 181 Y CA -0.383 57.725 58.100 0.014 0.000 1.179 181 Y CB 0.775 39.150 38.460 -0.141 0.000 1.201 181 Y HN 0.492 nan 8.280 nan 0.000 0.483 182 Q N 2.839 122.730 119.800 0.152 0.000 2.333 182 Q HA 0.404 4.733 4.340 -0.018 0.000 0.267 182 Q C -2.126 174.012 176.000 0.230 0.000 1.012 182 Q CA -0.964 54.915 55.803 0.126 0.000 0.824 182 Q CB 1.581 30.328 28.738 0.015 0.000 1.290 182 Q HN 0.806 nan 8.270 nan 0.000 0.449 183 Y N 6.094 126.456 120.300 0.104 0.000 2.275 183 Y HA 0.186 4.725 4.550 -0.018 0.000 0.319 183 Y C -0.518 175.506 175.900 0.207 0.000 1.204 183 Y CA -0.479 57.723 58.100 0.170 0.000 1.136 183 Y CB 0.661 39.296 38.460 0.291 0.000 1.228 183 Y HN 0.825 nan 8.280 nan 0.000 0.413 184 M N 1.162 120.668 119.600 -0.156 0.000 7.319 184 M HA -0.321 4.148 4.480 -0.018 0.000 0.104 184 M C 0.018 176.475 176.300 0.262 0.000 0.480 184 M CA 1.656 56.977 55.300 0.034 0.000 1.311 184 M CB -1.355 31.275 32.600 0.050 0.000 0.421 184 M HN 0.717 nan 8.290 nan 0.000 0.175 185 D N 1.445 122.001 120.400 0.260 0.000 2.344 185 D HA 0.298 4.927 4.640 -0.018 0.000 0.242 185 D C -0.635 175.796 176.300 0.219 0.000 1.159 185 D CA 0.480 54.642 54.000 0.269 0.000 0.859 185 D CB -0.379 40.506 40.800 0.143 0.000 0.925 185 D HN 0.314 nan 8.370 nan 0.000 0.510 186 D N 0.082 120.620 120.400 0.230 0.000 2.344 186 D HA 0.330 4.959 4.640 -0.018 0.000 0.239 186 D C -0.199 176.196 176.300 0.159 0.000 1.064 186 D CA -0.417 53.702 54.000 0.198 0.000 0.829 186 D CB 1.628 42.583 40.800 0.257 0.000 1.129 186 D HN -0.045 nan 8.370 nan 0.000 0.506 187 L N 2.097 123.383 121.223 0.104 0.000 2.325 187 L HA 0.391 4.720 4.340 -0.018 0.000 0.278 187 L C -0.546 176.378 176.870 0.090 0.000 1.023 187 L CA -0.975 53.917 54.840 0.086 0.000 0.811 187 L CB 1.322 43.398 42.059 0.030 0.000 1.249 187 L HN 0.509 nan 8.230 nan 0.000 0.431 188 Y N 2.777 123.074 120.300 -0.006 0.000 2.685 188 Y HA 0.297 4.836 4.550 -0.018 0.000 0.339 188 Y C 0.011 175.951 175.900 0.068 0.000 0.961 188 Y CA -0.551 57.524 58.100 -0.041 0.000 1.330 188 Y CB 0.846 39.254 38.460 -0.086 0.000 1.269 188 Y HN 0.319 nan 8.280 nan 0.000 0.566 189 V N 2.082 121.983 119.914 -0.020 0.000 2.493 189 V HA 0.496 4.606 4.120 -0.018 0.000 0.292 189 V C 0.309 176.360 176.094 -0.071 0.000 1.016 189 V CA 1.381 63.690 62.300 0.016 0.000 1.097 189 V CB -0.184 31.649 31.823 0.017 0.000 0.947 189 V HN 0.669 nan 8.190 nan 0.000 0.479 190 G N 4.501 113.310 108.800 0.014 0.000 2.733 190 G HA2 0.721 4.670 3.960 -0.018 0.000 0.297 190 G HA3 0.721 4.670 3.960 -0.018 0.000 0.297 190 G C -0.971 173.972 174.900 0.071 0.000 1.422 190 G CA 0.080 45.159 45.100 -0.036 0.000 0.942 190 G HN 1.475 nan 8.290 nan 0.000 0.510 191 S N -0.310 115.382 115.700 -0.014 0.000 2.636 191 S HA 0.634 5.093 4.470 -0.018 0.000 0.268 191 S C -2.072 172.472 174.600 -0.095 0.000 1.159 191 S CA -0.846 57.360 58.200 0.010 0.000 0.815 191 S CB 2.060 65.318 63.200 0.096 0.000 1.130 191 S HN 0.743 nan 8.310 nan 0.000 0.471 192 D N 1.151 121.535 120.400 -0.026 0.000 2.479 192 D HA 0.660 5.289 4.640 -0.018 0.000 0.247 192 D C -0.192 176.103 176.300 -0.009 0.000 1.119 192 D CA -0.290 53.692 54.000 -0.030 0.000 0.922 192 D CB 0.122 40.926 40.800 0.007 0.000 1.014 192 D HN 0.546 nan 8.370 nan 0.000 0.510 193 L N -0.529 120.684 121.223 -0.017 0.000 2.301 193 L HA 0.455 4.785 4.340 -0.018 0.000 0.249 193 L C 0.552 177.443 176.870 0.035 0.000 1.069 193 L CA -1.468 53.390 54.840 0.030 0.000 0.865 193 L CB 1.808 43.912 42.059 0.075 0.000 1.467 193 L HN 0.177 nan 8.230 nan 0.000 0.419 194 E N -0.124 120.105 120.200 0.049 0.000 2.459 194 E HA -0.062 4.278 4.350 -0.018 0.000 0.264 194 E C 0.475 177.120 176.600 0.076 0.000 1.055 194 E CA 0.002 56.432 56.400 0.049 0.000 0.957 194 E CB 0.709 30.438 29.700 0.048 0.000 0.952 194 E HN 0.309 nan 8.360 nan 0.000 0.448 195 I N 2.918 123.530 120.570 0.070 0.000 2.830 195 I HA -0.037 4.122 4.170 -0.018 0.000 0.263 195 I C 1.782 177.993 176.117 0.155 0.000 1.230 195 I CA 1.157 62.520 61.300 0.104 0.000 1.480 195 I CB -0.607 37.438 38.000 0.075 0.000 1.095 195 I HN 0.672 nan 8.210 nan 0.000 0.455 196 G N -0.528 108.340 108.800 0.113 0.000 2.439 196 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.212 196 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.212 196 G C 1.508 176.469 174.900 0.102 0.000 1.199 196 G CA 0.441 45.601 45.100 0.101 0.000 0.807 196 G HN 0.402 nan 8.290 nan 0.000 0.537 197 Q N -0.196 119.660 119.800 0.094 0.000 2.061 197 Q HA -0.281 4.049 4.340 -0.018 0.000 0.204 197 Q C 2.214 178.272 176.000 0.097 0.000 0.984 197 Q CA 2.159 58.011 55.803 0.081 0.000 0.846 197 Q CB -0.367 28.414 28.738 0.072 0.000 0.902 197 Q HN 0.676 nan 8.270 nan 0.000 0.421 198 H N 0.378 119.473 119.070 0.041 0.000 2.289 198 H HA -0.183 4.362 4.556 -0.018 0.000 0.294 198 H C 1.962 177.310 175.328 0.034 0.000 1.095 198 H CA 2.697 58.768 56.048 0.039 0.000 1.256 198 H CB -0.087 29.702 29.762 0.045 0.000 1.359 198 H HN 0.244 nan 8.280 nan 0.000 0.487 199 R N -0.703 119.751 120.500 -0.077 0.000 2.117 199 R HA -0.116 4.214 4.340 -0.018 0.000 0.243 199 R C 2.381 178.607 176.300 -0.124 0.000 1.143 199 R CA 1.856 57.881 56.100 -0.125 0.000 0.968 199 R CB -0.594 29.786 30.300 0.134 0.000 0.863 199 R HN 0.382 nan 8.270 nan 0.000 0.444 200 T N 1.007 115.540 114.554 -0.035 0.000 2.822 200 T HA -0.118 4.222 4.350 -0.018 0.000 0.270 200 T C 1.515 176.198 174.700 -0.029 0.000 1.064 200 T CA 1.173 63.267 62.100 -0.010 0.000 1.131 200 T CB -0.022 68.857 68.868 0.019 0.000 0.858 200 T HN 0.150 nan 8.240 nan 0.000 0.483 201 K N 0.648 121.000 120.400 -0.079 0.000 2.078 201 K HA 0.201 4.511 4.320 -0.018 0.000 0.203 201 K C 2.296 178.855 176.600 -0.068 0.000 1.043 201 K CA 0.429 56.701 56.287 -0.025 0.000 0.960 201 K CB -0.404 32.087 32.500 -0.014 0.000 0.761 201 K HN 0.273 nan 8.250 nan 0.000 0.448 202 I N 1.594 121.988 120.570 -0.293 0.000 2.208 202 I HA -0.224 3.935 4.170 -0.018 0.000 0.245 202 I C 1.952 177.892 176.117 -0.295 0.000 1.097 202 I CA 1.352 62.438 61.300 -0.358 0.000 1.363 202 I CB -0.937 36.681 38.000 -0.635 0.000 1.051 202 I HN 0.177 nan 8.210 nan 0.000 0.413 203 E N 0.904 120.947 120.200 -0.262 0.000 2.516 203 E HA -0.141 4.199 4.350 -0.018 0.000 0.199 203 E C 1.791 178.372 176.600 -0.032 0.000 1.069 203 E CA 0.708 57.038 56.400 -0.118 0.000 0.876 203 E CB 0.009 29.689 29.700 -0.032 0.000 0.843 203 E HN 0.489 nan 8.360 nan 0.000 0.530 204 E N -1.132 119.063 120.200 -0.008 0.000 2.206 204 E HA 0.005 4.344 4.350 -0.018 0.000 0.195 204 E C 1.682 178.326 176.600 0.074 0.000 0.935 204 E CA 0.295 56.758 56.400 0.103 0.000 0.875 204 E CB -0.041 29.779 29.700 0.199 0.000 0.841 204 E HN 0.186 nan 8.360 nan 0.000 0.477 205 L N 1.912 123.062 121.223 -0.121 0.000 2.012 205 L HA -0.176 4.153 4.340 -0.018 0.000 0.210 205 L C 2.372 179.026 176.870 -0.360 0.000 1.073 205 L CA 1.826 56.229 54.840 -0.729 0.000 0.748 205 L CB -0.292 41.345 42.059 -0.703 0.000 0.891 205 L HN -0.050 nan 8.230 nan 0.000 0.431 206 R N -1.148 119.231 120.500 -0.200 0.000 2.096 206 R HA -0.228 4.101 4.340 -0.018 0.000 0.240 206 R C 2.349 178.627 176.300 -0.036 0.000 1.139 206 R CA 1.858 57.893 56.100 -0.108 0.000 0.952 206 R CB -0.276 29.982 30.300 -0.070 0.000 0.854 206 R HN 0.479 nan 8.270 nan 0.000 0.436 207 Q N -0.274 119.532 119.800 0.011 0.000 2.050 207 Q HA -0.213 4.117 4.340 -0.018 0.000 0.202 207 Q C 1.981 178.059 176.000 0.130 0.000 0.980 207 Q CA 1.940 57.786 55.803 0.072 0.000 0.840 207 Q CB -0.582 28.211 28.738 0.091 0.000 0.898 207 Q HN 0.649 nan 8.270 nan 0.000 0.424 208 H N -0.229 118.850 119.070 0.015 0.000 2.352 208 H HA -0.092 4.453 4.556 -0.018 0.000 0.299 208 H C 2.143 177.511 175.328 0.067 0.000 1.097 208 H CA 1.148 57.235 56.048 0.066 0.000 1.311 208 H CB 0.110 29.874 29.762 0.003 0.000 1.377 208 H HN 0.143 nan 8.280 nan 0.000 0.504 209 L N 0.211 121.295 121.223 -0.232 0.000 1.976 209 L HA -0.209 4.120 4.340 -0.018 0.000 0.209 209 L C 2.836 179.699 176.870 -0.011 0.000 1.071 209 L CA 1.037 55.731 54.840 -0.242 0.000 0.746 209 L CB -0.444 41.488 42.059 -0.212 0.000 0.890 209 L HN 0.309 nan 8.230 nan 0.000 0.432 210 L N -0.385 120.853 121.223 0.025 0.000 2.127 210 L HA -0.196 4.134 4.340 -0.018 0.000 0.211 210 L C 2.689 179.629 176.870 0.116 0.000 1.089 210 L CA 1.581 56.464 54.840 0.070 0.000 0.757 210 L CB -0.659 41.434 42.059 0.057 0.000 0.899 210 L HN 0.111 nan 8.230 nan 0.000 0.434 211 R N -0.897 119.699 120.500 0.160 0.000 2.103 211 R HA -0.203 4.126 4.340 -0.018 0.000 0.242 211 R C 0.899 177.320 176.300 0.201 0.000 1.142 211 R CA 1.914 58.132 56.100 0.197 0.000 0.960 211 R CB -0.742 29.745 30.300 0.312 0.000 0.858 211 R HN 0.497 nan 8.270 nan 0.000 0.439 212 W N 0.165 121.487 121.300 0.036 0.000 3.121 212 W HA 0.270 4.919 4.660 -0.018 0.000 0.441 212 W C 0.894 177.424 176.519 0.019 0.000 0.878 212 W CA 0.568 57.931 57.345 0.030 0.000 2.101 212 W CB 0.108 29.574 29.460 0.009 0.000 1.067 212 W HN 0.372 nan 8.180 nan 0.000 0.834 213 G N 0.088 109.006 108.800 0.195 0.000 2.179 213 G HA2 -0.295 3.655 3.960 -0.018 0.000 0.260 213 G HA3 -0.295 3.655 3.960 -0.018 0.000 0.260 213 G C -0.102 174.883 174.900 0.140 0.000 0.977 213 G CA -0.141 45.055 45.100 0.160 0.000 0.641 213 G HN 0.202 nan 8.290 nan 0.000 0.533 214 L N 1.601 122.894 121.223 0.117 0.000 2.322 214 L HA 0.662 4.991 4.340 -0.018 0.000 0.281 214 L C 0.729 177.641 176.870 0.070 0.000 1.014 214 L CA -0.374 54.524 54.840 0.096 0.000 0.815 214 L CB 2.046 44.147 42.059 0.070 0.000 1.247 214 L HN 0.316 nan 8.230 nan 0.000 0.421 215 T N -1.129 113.470 114.554 0.074 0.000 2.895 215 T HA 0.735 5.074 4.350 -0.018 0.000 0.283 215 T C -0.120 174.614 174.700 0.057 0.000 1.014 215 T CA -0.645 61.492 62.100 0.061 0.000 1.037 215 T CB 1.856 70.761 68.868 0.063 0.000 1.006 215 T HN 0.657 nan 8.240 nan 0.000 0.468 216 T N 0.147 114.731 114.554 0.049 0.000 2.912 216 T HA 0.692 5.031 4.350 -0.018 0.000 0.299 216 T C -2.726 172.013 174.700 0.064 0.000 1.052 216 T CA -1.556 60.577 62.100 0.054 0.000 0.996 216 T CB 1.481 70.371 68.868 0.037 0.000 1.070 216 T HN 0.625 nan 8.240 nan 0.000 0.465 217 P HA 0.368 nan 4.420 nan 0.000 0.280 217 P C -1.203 176.151 177.300 0.090 0.000 1.278 217 P CA 0.047 63.193 63.100 0.077 0.000 0.787 217 P CB 0.240 31.989 31.700 0.082 0.000 1.163 218 D N -2.701 117.744 120.400 0.075 0.000 2.192 218 D HA 0.042 4.671 4.640 -0.018 0.000 0.200 218 D C 0.102 176.414 176.300 0.021 0.000 1.281 218 D CA -0.578 53.463 54.000 0.067 0.000 0.895 218 D CB -0.078 40.770 40.800 0.080 0.000 1.643 218 D HN 0.226 nan 8.370 nan 0.000 0.510 219 K N 1.552 121.944 120.400 -0.013 0.000 2.148 219 K HA -0.068 4.241 4.320 -0.018 0.000 0.204 219 K C 1.335 177.900 176.600 -0.059 0.000 1.050 219 K CA 1.943 58.211 56.287 -0.031 0.000 0.942 219 K CB 0.312 32.783 32.500 -0.048 0.000 0.724 219 K HN 0.559 nan 8.250 nan 0.000 0.446 220 K N -3.011 117.321 120.400 -0.113 0.000 2.824 220 K HA 0.062 4.371 4.320 -0.018 0.000 0.178 220 K C -0.617 176.039 176.600 0.092 0.000 1.749 220 K CA -0.367 55.866 56.287 -0.091 0.000 1.342 220 K CB 0.641 32.979 32.500 -0.270 0.000 1.902 220 K HN 0.034 nan 8.250 nan 0.000 0.618 221 H N 1.091 120.188 119.070 0.045 0.000 3.288 221 H HA 0.166 4.712 4.556 -0.018 0.000 0.337 221 H C -0.179 175.194 175.328 0.076 0.000 1.363 221 H CA -0.706 55.373 56.048 0.051 0.000 1.641 221 H CB 1.050 30.835 29.762 0.039 0.000 2.077 221 H HN 0.002 nan 8.280 nan 0.000 0.522 222 Q N 1.448 121.309 119.800 0.100 0.000 2.315 222 Q HA -0.132 4.197 4.340 -0.018 0.000 0.213 222 Q C 0.109 176.174 176.000 0.109 0.000 0.994 222 Q CA 1.695 57.548 55.803 0.083 0.000 0.906 222 Q CB 0.268 29.060 28.738 0.090 0.000 0.918 222 Q HN 0.396 nan 8.270 nan 0.000 0.427 223 K N 1.199 121.717 120.400 0.196 0.000 2.138 223 K HA 0.154 4.464 4.320 -0.018 0.000 0.263 223 K C -0.324 176.332 176.600 0.094 0.000 0.965 223 K CA -0.307 56.107 56.287 0.212 0.000 0.868 223 K CB 1.206 33.992 32.500 0.476 0.000 1.083 223 K HN 0.341 nan 8.250 nan 0.000 0.443 224 E N 2.613 122.756 120.200 -0.094 0.000 2.359 224 E HA 0.202 4.541 4.350 -0.018 0.000 0.255 224 E C -1.944 174.328 176.600 -0.546 0.000 1.191 224 E CA -1.750 54.536 56.400 -0.189 0.000 0.952 224 E CB 0.046 29.668 29.700 -0.131 0.000 1.152 224 E HN 0.110 nan 8.360 nan 0.000 0.496 225 P HA -0.182 nan 4.420 nan 0.000 0.222 225 P C -1.975 175.014 177.300 -0.519 0.000 1.155 225 P CA 1.723 64.575 63.100 -0.413 0.000 0.890 225 P CB -1.090 30.498 31.700 -0.187 0.000 0.790 226 P HA 0.083 nan 4.420 nan 0.000 0.266 226 P C -0.772 176.431 177.300 -0.162 0.000 1.586 226 P CA 0.066 63.081 63.100 -0.142 0.000 1.088 226 P CB -0.456 31.202 31.700 -0.069 0.000 1.584 227 F N 2.526 122.604 119.950 0.214 0.000 2.385 227 F HA 0.369 4.885 4.527 -0.018 0.000 0.336 227 F C 1.071 177.020 175.800 0.249 0.000 1.100 227 F CA -0.924 57.201 58.000 0.208 0.000 1.116 227 F CB 1.116 40.236 39.000 0.200 0.000 1.166 227 F HN 0.028 nan 8.300 nan 0.000 0.511 228 L N 1.619 123.115 121.223 0.454 0.000 2.334 228 L HA 0.420 4.749 4.340 -0.018 0.000 0.275 228 L C -1.362 175.819 176.870 0.518 0.000 1.036 228 L CA -0.684 54.389 54.840 0.388 0.000 0.807 228 L CB 1.760 43.974 42.059 0.259 0.000 1.231 228 L HN 0.721 nan 8.230 nan 0.000 0.438 229 W N 5.680 127.117 121.300 0.229 0.000 2.861 229 W HA 0.303 4.952 4.660 -0.018 0.000 0.302 229 W C -0.364 176.293 176.519 0.230 0.000 1.068 229 W CA -0.679 56.786 57.345 0.202 0.000 1.161 229 W CB 0.783 30.342 29.460 0.165 0.000 0.981 229 W HN 0.434 nan 8.180 nan 0.000 0.322 230 M N 3.579 122.990 119.600 -0.316 0.000 2.835 230 M HA -0.226 4.244 4.480 -0.018 0.000 0.177 230 M C 1.093 177.197 176.300 -0.326 0.000 0.640 230 M CA 2.134 57.166 55.300 -0.447 0.000 0.635 230 M CB -2.382 29.678 32.600 -0.899 0.000 2.307 230 M HN 1.469 nan 8.290 nan 0.000 0.400 231 G N -2.108 106.605 108.800 -0.144 0.000 2.227 231 G HA2 -0.152 3.797 3.960 -0.018 0.000 0.168 231 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.168 231 G C -0.248 174.686 174.900 0.058 0.000 1.006 231 G CA -0.093 44.878 45.100 -0.215 0.000 0.684 231 G HN 0.471 nan 8.290 nan 0.000 0.489 232 Y N 0.195 120.709 120.300 0.356 0.000 2.519 232 Y HA 0.723 5.262 4.550 -0.018 0.000 0.324 232 Y C 0.666 176.770 175.900 0.339 0.000 1.214 232 Y CA -0.750 57.604 58.100 0.424 0.000 1.260 232 Y CB 1.332 40.086 38.460 0.490 0.000 1.311 232 Y HN 0.037 nan 8.280 nan 0.000 0.505 233 E N 1.679 122.165 120.200 0.476 0.000 2.402 233 E HA 0.339 4.678 4.350 -0.018 0.000 0.244 233 E C -2.067 174.658 176.600 0.209 0.000 0.945 233 E CA -0.551 56.018 56.400 0.283 0.000 0.774 233 E CB 0.547 30.327 29.700 0.133 0.000 1.296 233 E HN 0.476 nan 8.360 nan 0.000 0.414 234 L N 4.765 126.206 121.223 0.363 0.000 2.259 234 L HA 0.346 4.675 4.340 -0.018 0.000 0.288 234 L C 0.225 177.358 176.870 0.437 0.000 1.051 234 L CA -0.196 54.886 54.840 0.403 0.000 0.824 234 L CB 0.476 42.806 42.059 0.452 0.000 1.206 234 L HN 0.504 nan 8.230 nan 0.000 0.429 235 H N 3.922 123.122 119.070 0.217 0.000 2.509 235 H HA 0.219 4.765 4.556 -0.018 0.000 0.360 235 H C -1.314 174.105 175.328 0.152 0.000 1.398 235 H CA -1.710 54.394 56.048 0.092 0.000 1.429 235 H CB 0.515 30.239 29.762 -0.064 0.000 1.611 235 H HN 0.407 nan 8.280 nan 0.000 0.606 236 P HA -0.086 nan 4.420 nan 0.000 0.233 236 P C -0.340 177.025 177.300 0.108 0.000 1.167 236 P CA 1.293 64.512 63.100 0.198 0.000 0.770 236 P CB 0.250 32.024 31.700 0.123 0.000 0.837 237 D N -2.719 117.657 120.400 -0.040 0.000 2.602 237 D HA 0.251 4.880 4.640 -0.018 0.000 0.265 237 D C 0.066 176.119 176.300 -0.412 0.000 1.454 237 D CA -0.372 53.520 54.000 -0.180 0.000 0.795 237 D CB 0.221 40.992 40.800 -0.048 0.000 1.140 237 D HN -0.054 nan 8.370 nan 0.000 0.486 238 K N 0.354 120.418 120.400 -0.560 0.000 2.610 238 K HA 0.377 4.686 4.320 -0.018 0.000 0.278 238 K C -1.782 174.625 176.600 -0.321 0.000 0.964 238 K CA -0.940 55.049 56.287 -0.497 0.000 0.859 238 K CB 2.253 34.600 32.500 -0.256 0.000 1.434 238 K HN 0.192 nan 8.250 nan 0.000 0.410 239 W N 0.559 121.727 121.300 -0.221 0.000 2.882 239 W HA 0.809 5.458 4.660 -0.018 0.000 0.345 239 W C -1.283 175.187 176.519 -0.082 0.000 1.125 239 W CA -0.758 56.575 57.345 -0.020 0.000 1.167 239 W CB 1.218 30.863 29.460 0.309 0.000 1.431 239 W HN 0.489 nan 8.180 nan 0.000 0.543 240 T N 0.604 115.017 114.554 -0.235 0.000 2.786 240 T HA 0.264 4.604 4.350 -0.018 0.000 0.316 240 T C -0.869 173.862 174.700 0.051 0.000 1.503 240 T CA -0.654 61.196 62.100 -0.417 0.000 1.019 240 T CB 1.810 70.442 68.868 -0.394 0.000 1.415 240 T HN 0.347 nan 8.240 nan 0.000 0.496 241 V N 2.082 122.022 119.914 0.043 0.000 2.715 241 V HA 0.200 4.309 4.120 -0.018 0.000 0.299 241 V C 0.915 177.146 176.094 0.227 0.000 1.054 241 V CA -0.162 62.278 62.300 0.233 0.000 1.077 241 V CB 1.038 33.032 31.823 0.284 0.000 0.972 241 V HN 0.781 nan 8.190 nan 0.000 0.484 242 Q N 5.567 125.511 119.800 0.240 0.000 2.492 242 Q HA 0.162 4.491 4.340 -0.018 0.000 0.238 242 Q C -2.030 174.056 176.000 0.142 0.000 1.045 242 Q CA -1.325 54.576 55.803 0.164 0.000 0.934 242 Q CB 0.618 29.424 28.738 0.113 0.000 1.276 242 Q HN 0.571 nan 8.270 nan 0.000 0.521 243 P HA -0.044 nan 4.420 nan 0.000 0.265 243 P C -0.931 176.394 177.300 0.042 0.000 1.187 243 P CA 0.923 64.069 63.100 0.077 0.000 0.766 243 P CB 0.427 32.161 31.700 0.057 0.000 0.820 244 I N 1.997 122.578 120.570 0.019 0.000 2.530 244 I HA 0.243 4.403 4.170 -0.018 0.000 0.297 244 I C 0.147 176.251 176.117 -0.021 0.000 1.011 244 I CA -1.258 60.035 61.300 -0.010 0.000 1.107 244 I CB 2.311 40.293 38.000 -0.031 0.000 1.285 244 I HN 0.014 nan 8.210 nan 0.000 0.436 245 V N 6.788 126.692 119.914 -0.015 0.000 2.270 245 V HA 0.208 4.317 4.120 -0.018 0.000 0.263 245 V C -0.249 175.853 176.094 0.013 0.000 1.066 245 V CA -0.413 61.884 62.300 -0.005 0.000 0.857 245 V CB 1.021 32.840 31.823 -0.007 0.000 1.099 245 V HN 0.363 nan 8.190 nan 0.000 0.476 246 L N 9.831 131.063 121.223 0.015 0.000 2.288 246 L HA 0.526 4.855 4.340 -0.018 0.000 0.283 246 L C -1.439 175.485 176.870 0.091 0.000 1.072 246 L CA -1.363 53.505 54.840 0.048 0.000 0.862 246 L CB 0.862 42.927 42.059 0.009 0.000 1.245 246 L HN 0.402 nan 8.230 nan 0.000 0.432 247 P HA 0.165 nan 4.420 nan 0.000 0.273 247 P C -1.325 176.121 177.300 0.243 0.000 1.250 247 P CA -0.386 62.791 63.100 0.130 0.000 0.793 247 P CB 0.823 32.553 31.700 0.051 0.000 1.011 248 E N 0.603 120.851 120.200 0.081 0.000 2.244 248 E HA 0.438 4.777 4.350 -0.018 0.000 0.260 248 E C -0.529 175.990 176.600 -0.134 0.000 0.884 248 E CA -0.778 55.689 56.400 0.113 0.000 0.777 248 E CB 2.175 31.920 29.700 0.075 0.000 1.197 248 E HN 0.320 nan 8.360 nan 0.000 0.416 249 K N 1.253 121.466 120.400 -0.312 0.000 2.378 249 K HA 0.358 4.667 4.320 -0.018 0.000 0.244 249 K C -0.403 176.025 176.600 -0.286 0.000 1.039 249 K CA -0.887 55.066 56.287 -0.557 0.000 0.863 249 K CB 1.504 33.249 32.500 -1.257 0.000 1.326 249 K HN 0.329 nan 8.250 nan 0.000 0.460 250 D N 0.437 120.684 120.400 -0.255 0.000 2.395 250 D HA 0.050 4.679 4.640 -0.018 0.000 0.213 250 D C -0.639 175.601 176.300 -0.100 0.000 1.110 250 D CA 0.419 54.361 54.000 -0.096 0.000 0.835 250 D CB 0.677 41.435 40.800 -0.069 0.000 0.965 250 D HN 0.493 nan 8.370 nan 0.000 0.505 251 S N -0.560 114.976 115.700 -0.273 0.000 2.584 251 S HA 0.525 4.985 4.470 -0.018 0.000 0.280 251 S C -1.481 172.921 174.600 -0.330 0.000 1.162 251 S CA -1.035 57.065 58.200 -0.167 0.000 0.951 251 S CB 0.578 63.711 63.200 -0.111 0.000 1.108 251 S HN 0.047 nan 8.310 nan 0.000 0.464 252 W N 1.377 122.671 121.300 -0.010 0.000 2.864 252 W HA 0.774 5.423 4.660 -0.018 0.000 0.343 252 W C 0.290 176.803 176.519 -0.010 0.000 1.109 252 W CA -0.345 56.994 57.345 -0.011 0.000 1.192 252 W CB 2.055 31.509 29.460 -0.011 0.000 1.426 252 W HN 0.932 nan 8.180 nan 0.000 0.529 253 T N -3.273 111.419 114.554 0.230 0.000 2.831 253 T HA 0.386 4.725 4.350 -0.018 0.000 0.287 253 T C 0.195 174.960 174.700 0.108 0.000 1.070 253 T CA -0.770 61.406 62.100 0.125 0.000 1.010 253 T CB 1.117 70.025 68.868 0.067 0.000 1.264 253 T HN 0.177 nan 8.240 nan 0.000 0.532 254 V N 1.588 121.541 119.914 0.064 0.000 3.078 254 V HA -0.046 4.063 4.120 -0.018 0.000 0.265 254 V C 2.407 178.527 176.094 0.044 0.000 1.122 254 V CA 1.679 64.006 62.300 0.045 0.000 1.141 254 V CB -1.126 30.714 31.823 0.028 0.000 0.735 254 V HN 0.920 nan 8.190 nan 0.000 0.498 255 N N 0.181 118.911 118.700 0.050 0.000 2.415 255 N HA -0.070 4.659 4.740 -0.018 0.000 0.174 255 N C 1.197 176.746 175.510 0.064 0.000 1.048 255 N CA 0.765 53.839 53.050 0.040 0.000 0.895 255 N CB 0.381 38.882 38.487 0.023 0.000 1.036 255 N HN 0.394 nan 8.380 nan 0.000 0.449 256 D N 0.399 120.864 120.400 0.109 0.000 2.234 256 D HA 0.118 4.747 4.640 -0.018 0.000 0.205 256 D C 1.885 178.328 176.300 0.238 0.000 0.962 256 D CA 0.444 54.557 54.000 0.190 0.000 0.855 256 D CB 0.334 41.300 40.800 0.275 0.000 0.951 256 D HN 0.345 nan 8.370 nan 0.000 0.500 257 I N 0.175 120.836 120.570 0.150 0.000 2.480 257 I HA -0.163 3.996 4.170 -0.018 0.000 0.251 257 I C 2.220 178.358 176.117 0.035 0.000 1.124 257 I CA 0.516 61.855 61.300 0.064 0.000 1.444 257 I CB -0.067 37.937 38.000 0.006 0.000 1.098 257 I HN -0.062 nan 8.210 nan 0.000 0.428 258 Q N 2.194 122.015 119.800 0.035 0.000 2.124 258 Q HA -0.258 4.071 4.340 -0.018 0.000 0.202 258 Q C 2.002 178.016 176.000 0.023 0.000 0.977 258 Q CA 1.938 57.754 55.803 0.020 0.000 0.850 258 Q CB -0.263 28.484 28.738 0.015 0.000 0.901 258 Q HN 0.360 nan 8.270 nan 0.000 0.429 259 K N -0.660 119.763 120.400 0.038 0.000 2.001 259 K HA -0.154 4.155 4.320 -0.018 0.000 0.208 259 K C 1.955 178.581 176.600 0.043 0.000 1.048 259 K CA 1.285 57.592 56.287 0.033 0.000 0.932 259 K CB -0.341 32.187 32.500 0.046 0.000 0.715 259 K HN 0.308 nan 8.250 nan 0.000 0.437 260 L N 1.038 122.305 121.223 0.074 0.000 1.943 260 L HA -0.171 4.158 4.340 -0.018 0.000 0.215 260 L C 2.122 179.000 176.870 0.014 0.000 1.074 260 L CA 1.642 56.518 54.840 0.059 0.000 0.759 260 L CB -0.716 41.366 42.059 0.039 0.000 0.888 260 L HN 0.053 nan 8.230 nan 0.000 0.433 261 V N 0.441 120.352 119.914 -0.005 0.000 2.380 261 V HA -0.265 3.845 4.120 -0.018 0.000 0.251 261 V C 2.607 178.714 176.094 0.022 0.000 1.063 261 V CA 1.853 64.150 62.300 -0.006 0.000 1.055 261 V CB -1.824 29.990 31.823 -0.015 0.000 0.657 261 V HN 0.697 nan 8.190 nan 0.000 0.455 262 G N -0.625 108.190 108.800 0.024 0.000 2.418 262 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.217 262 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.217 262 G C 1.690 176.624 174.900 0.057 0.000 1.158 262 G CA 0.825 45.947 45.100 0.036 0.000 0.771 262 G HN 0.468 nan 8.290 nan 0.000 0.545 263 K N -0.415 120.007 120.400 0.036 0.000 2.155 263 K HA 0.186 4.495 4.320 -0.018 0.000 0.203 263 K C 2.457 179.106 176.600 0.082 0.000 1.052 263 K CA 0.353 56.667 56.287 0.044 0.000 0.948 263 K CB -0.165 32.343 32.500 0.013 0.000 0.728 263 K HN 0.255 nan 8.250 nan 0.000 0.448 264 L N 0.989 122.242 121.223 0.051 0.000 2.156 264 L HA -0.163 4.166 4.340 -0.018 0.000 0.208 264 L C 1.906 178.818 176.870 0.071 0.000 1.095 264 L CA 0.758 55.620 54.840 0.036 0.000 0.770 264 L CB -0.331 41.730 42.059 0.003 0.000 0.914 264 L HN 0.244 nan 8.230 nan 0.000 0.439 265 N N -0.469 118.288 118.700 0.094 0.000 2.120 265 N HA -0.248 4.482 4.740 -0.018 0.000 0.188 265 N C 1.595 177.194 175.510 0.149 0.000 1.024 265 N CA 1.315 54.429 53.050 0.107 0.000 0.852 265 N CB -0.285 38.266 38.487 0.107 0.000 1.003 265 N HN 0.494 nan 8.380 nan 0.000 0.424 266 W N 2.250 123.552 121.300 0.004 0.000 2.333 266 W HA -0.139 4.510 4.660 -0.018 0.000 0.316 266 W C 2.041 178.590 176.519 0.050 0.000 1.215 266 W CA 1.922 59.269 57.345 0.003 0.000 1.278 266 W CB -0.319 29.110 29.460 -0.052 0.000 1.154 266 W HN 0.029 nan 8.180 nan 0.000 0.486 267 A N 0.846 123.773 122.820 0.179 0.000 2.076 267 A HA -0.250 4.059 4.320 -0.018 0.000 0.220 267 A C 2.063 179.757 177.584 0.183 0.000 1.160 267 A CA 2.538 54.666 52.037 0.151 0.000 0.653 267 A CB -1.173 17.824 19.000 -0.005 0.000 0.801 267 A HN 0.441 nan 8.150 nan 0.000 0.455 268 S N -0.377 115.378 115.700 0.092 0.000 2.399 268 S HA -0.279 4.180 4.470 -0.018 0.000 0.231 268 S C 1.823 176.452 174.600 0.049 0.000 1.022 268 S CA 1.278 59.527 58.200 0.082 0.000 0.983 268 S CB -0.619 62.611 63.200 0.050 0.000 0.803 268 S HN 0.696 nan 8.310 nan 0.000 0.480 269 Q N -0.009 119.802 119.800 0.019 0.000 2.156 269 Q HA -0.155 4.174 4.340 -0.018 0.000 0.211 269 Q C 1.862 177.950 176.000 0.146 0.000 0.995 269 Q CA 1.962 57.816 55.803 0.084 0.000 0.877 269 Q CB -0.251 28.566 28.738 0.132 0.000 0.920 269 Q HN 0.641 nan 8.270 nan 0.000 0.416 270 I N -2.241 118.375 120.570 0.077 0.000 4.433 270 I HA 0.027 4.186 4.170 -0.018 0.000 0.322 270 I C -0.479 175.528 176.117 -0.183 0.000 1.284 270 I CA -0.088 61.160 61.300 -0.086 0.000 1.269 270 I CB 0.766 38.554 38.000 -0.354 0.000 1.219 270 I HN -0.049 nan 8.210 nan 0.000 0.436 271 Y N 4.670 124.945 120.300 -0.041 0.000 2.585 271 Y HA 0.300 4.839 4.550 -0.018 0.000 0.354 271 Y C -1.933 173.950 175.900 -0.029 0.000 1.024 271 Y CA -2.758 55.324 58.100 -0.031 0.000 1.321 271 Y CB -0.186 38.263 38.460 -0.017 0.000 1.151 271 Y HN 0.084 nan 8.280 nan 0.000 0.525 272 P HA 0.053 nan 4.420 nan 0.000 0.259 272 P C 0.510 177.836 177.300 0.044 0.000 1.211 272 P CA 0.701 63.814 63.100 0.023 0.000 0.810 272 P CB 0.362 32.057 31.700 -0.009 0.000 0.815 273 G N 4.160 112.984 108.800 0.040 0.000 2.414 273 G HA2 -0.168 3.782 3.960 -0.018 0.000 0.256 273 G HA3 -0.168 3.782 3.960 -0.018 0.000 0.256 273 G C -0.181 174.745 174.900 0.044 0.000 1.128 273 G CA -0.751 44.374 45.100 0.042 0.000 0.944 273 G HN 0.478 nan 8.290 nan 0.000 0.500 274 I N 1.408 122.008 120.570 0.050 0.000 2.241 274 I HA 0.170 4.329 4.170 -0.018 0.000 0.294 274 I C 1.059 177.192 176.117 0.027 0.000 1.145 274 I CA -0.320 61.002 61.300 0.037 0.000 1.261 274 I CB 0.074 38.100 38.000 0.043 0.000 1.475 274 I HN 0.219 nan 8.210 nan 0.000 0.533 275 K N 4.493 124.903 120.400 0.016 0.000 2.350 275 K HA 0.261 4.570 4.320 -0.018 0.000 0.279 275 K C 0.686 177.284 176.600 -0.004 0.000 1.027 275 K CA -0.050 56.243 56.287 0.010 0.000 0.969 275 K CB 1.514 34.015 32.500 0.001 0.000 0.954 275 K HN 0.502 nan 8.250 nan 0.000 0.474 276 V N 0.437 120.349 119.914 -0.003 0.000 3.293 276 V HA 0.139 4.248 4.120 -0.018 0.000 0.381 276 V C 1.281 177.362 176.094 -0.021 0.000 1.465 276 V CA -0.427 61.862 62.300 -0.019 0.000 1.331 276 V CB 0.174 31.990 31.823 -0.011 0.000 1.160 276 V HN 0.812 nan 8.190 nan 0.000 0.565 277 R N 0.422 120.913 120.500 -0.015 0.000 2.062 277 R HA -0.070 4.259 4.340 -0.018 0.000 0.231 277 R C 2.088 178.372 176.300 -0.026 0.000 1.136 277 R CA 2.203 58.294 56.100 -0.015 0.000 0.948 277 R CB -0.033 30.265 30.300 -0.003 0.000 0.845 277 R HN 0.610 nan 8.270 nan 0.000 0.430 278 Q N 0.419 120.199 119.800 -0.034 0.000 2.167 278 Q HA -0.136 4.193 4.340 -0.018 0.000 0.202 278 Q C 2.082 178.046 176.000 -0.061 0.000 0.970 278 Q CA 0.838 56.615 55.803 -0.044 0.000 0.855 278 Q CB -0.208 28.502 28.738 -0.047 0.000 0.911 278 Q HN 0.242 nan 8.270 nan 0.000 0.438 279 L N 0.427 121.606 121.223 -0.074 0.000 2.093 279 L HA -0.073 4.256 4.340 -0.018 0.000 0.208 279 L C 2.021 178.847 176.870 -0.074 0.000 1.085 279 L CA 1.591 56.371 54.840 -0.100 0.000 0.755 279 L CB -0.517 41.473 42.059 -0.115 0.000 0.904 279 L HN 0.033 nan 8.230 nan 0.000 0.435 280 S N -1.479 114.192 115.700 -0.049 0.000 2.501 280 S HA -0.074 4.385 4.470 -0.018 0.000 0.220 280 S C 1.807 176.390 174.600 -0.029 0.000 0.997 280 S CA 0.242 58.422 58.200 -0.034 0.000 0.919 280 S CB -0.038 63.148 63.200 -0.024 0.000 0.778 280 S HN 0.363 nan 8.310 nan 0.000 0.523 281 K N 1.434 121.815 120.400 -0.032 0.000 2.442 281 K HA 0.082 4.391 4.320 -0.018 0.000 0.198 281 K C 1.441 178.025 176.600 -0.026 0.000 1.042 281 K CA 0.651 56.922 56.287 -0.026 0.000 0.958 281 K CB -0.105 32.380 32.500 -0.026 0.000 0.766 281 K HN 0.341 nan 8.250 nan 0.000 0.474 282 L N 0.259 121.461 121.223 -0.035 0.000 2.202 282 L HA -0.003 4.327 4.340 -0.018 0.000 0.205 282 L C 1.827 178.685 176.870 -0.021 0.000 1.083 282 L CA 0.297 55.117 54.840 -0.033 0.000 0.790 282 L CB -0.169 41.858 42.059 -0.054 0.000 0.942 282 L HN 0.111 nan 8.230 nan 0.000 0.452 283 L N 0.318 121.530 121.223 -0.019 0.000 2.721 283 L HA -0.113 4.217 4.340 -0.018 0.000 0.241 283 L C 1.347 178.215 176.870 -0.004 0.000 1.168 283 L CA 0.462 55.296 54.840 -0.009 0.000 0.866 283 L CB -0.310 41.745 42.059 -0.008 0.000 0.996 283 L HN 0.174 nan 8.230 nan 0.000 0.451 284 R N -0.512 119.985 120.500 -0.006 0.000 2.816 284 R HA 0.207 4.537 4.340 -0.018 0.000 0.382 284 R C 1.139 177.438 176.300 -0.002 0.000 1.140 284 R CA 0.114 56.212 56.100 -0.003 0.000 1.050 284 R CB 0.249 30.547 30.300 -0.004 0.000 1.396 284 R HN 0.086 nan 8.270 nan 0.000 0.583 285 G N -1.047 107.753 108.800 -0.000 0.000 2.551 285 G HA2 -0.029 3.921 3.960 -0.018 0.000 0.214 285 G HA3 -0.029 3.921 3.960 -0.018 0.000 0.214 285 G C -0.021 174.881 174.900 0.003 0.000 1.250 285 G CA 0.769 45.870 45.100 0.001 0.000 0.825 285 G HN 0.364 nan 8.290 nan 0.000 0.549 286 T N -0.624 113.933 114.554 0.005 0.000 2.868 286 T HA 0.433 4.772 4.350 -0.018 0.000 0.306 286 T C -0.856 173.848 174.700 0.006 0.000 1.224 286 T CA -0.687 61.417 62.100 0.005 0.000 1.012 286 T CB 2.095 70.967 68.868 0.006 0.000 1.221 286 T HN 0.058 nan 8.240 nan 0.000 0.499 287 K N 1.542 121.945 120.400 0.006 0.000 2.997 287 K HA 0.546 4.855 4.320 -0.018 0.000 0.249 287 K C 0.025 176.629 176.600 0.007 0.000 1.284 287 K CA -0.349 55.942 56.287 0.006 0.000 1.245 287 K CB 0.338 32.841 32.500 0.005 0.000 1.670 287 K HN 0.552 nan 8.250 nan 0.000 0.385 288 A N 0.999 123.824 122.820 0.008 0.000 2.302 288 A HA 0.198 4.507 4.320 -0.018 0.000 0.285 288 A C 0.902 178.492 177.584 0.010 0.000 1.105 288 A CA -0.534 51.508 52.037 0.008 0.000 0.816 288 A CB 0.532 19.537 19.000 0.009 0.000 1.067 288 A HN 0.517 nan 8.150 nan 0.000 0.489 289 L N 1.359 122.587 121.223 0.008 0.000 2.131 289 L HA 0.115 4.444 4.340 -0.018 0.000 0.206 289 L C 1.231 178.109 176.870 0.013 0.000 1.087 289 L CA 2.069 56.914 54.840 0.009 0.000 0.767 289 L CB 0.038 42.099 42.059 0.003 0.000 0.917 289 L HN 0.695 nan 8.230 nan 0.000 0.441 290 T N 0.536 115.097 114.554 0.011 0.000 2.791 290 T HA 0.414 4.753 4.350 -0.018 0.000 0.288 290 T C -0.938 173.772 174.700 0.017 0.000 0.999 290 T CA -0.525 61.583 62.100 0.014 0.000 0.952 290 T CB 0.257 69.128 68.868 0.005 0.000 0.938 290 T HN 0.317 nan 8.240 nan 0.000 0.444 291 E N 4.031 124.246 120.200 0.027 0.000 2.321 291 E HA 0.318 4.657 4.350 -0.018 0.000 0.281 291 E C -1.118 175.506 176.600 0.041 0.000 0.910 291 E CA -0.692 55.724 56.400 0.028 0.000 0.770 291 E CB 1.860 31.576 29.700 0.026 0.000 1.225 291 E HN 0.410 nan 8.360 nan 0.000 0.417 292 V N 6.351 126.286 119.914 0.035 0.000 2.356 292 V HA 0.053 4.162 4.120 -0.018 0.000 0.244 292 V C 0.313 176.440 176.094 0.056 0.000 1.120 292 V CA 0.657 62.984 62.300 0.045 0.000 1.181 292 V CB -0.991 30.851 31.823 0.031 0.000 1.244 292 V HN 0.473 nan 8.190 nan 0.000 0.487 293 I N 7.245 127.863 120.570 0.080 0.000 2.312 293 I HA 0.301 4.460 4.170 -0.018 0.000 0.291 293 I C -2.132 174.038 176.117 0.088 0.000 1.031 293 I CA -1.837 59.505 61.300 0.071 0.000 1.293 293 I CB 1.233 39.274 38.000 0.067 0.000 1.403 293 I HN 0.354 nan 8.210 nan 0.000 0.484 294 P HA 0.221 nan 4.420 nan 0.000 0.276 294 P C -0.081 177.237 177.300 0.030 0.000 1.253 294 P CA -0.328 62.807 63.100 0.060 0.000 0.766 294 P CB 0.560 32.282 31.700 0.037 0.000 0.845 295 L N 1.838 123.081 121.223 0.035 0.000 2.503 295 L HA 0.028 4.358 4.340 -0.018 0.000 0.287 295 L C 1.244 178.088 176.870 -0.043 0.000 1.252 295 L CA 0.929 55.731 54.840 -0.063 0.000 0.835 295 L CB 0.161 42.171 42.059 -0.082 0.000 1.099 295 L HN 0.388 nan 8.230 nan 0.000 0.516 296 T N -0.229 114.283 114.554 -0.071 0.000 2.944 296 T HA 0.174 4.514 4.350 -0.018 0.000 0.284 296 T C 0.874 175.547 174.700 -0.046 0.000 1.010 296 T CA -0.547 61.525 62.100 -0.046 0.000 1.025 296 T CB 1.186 70.025 68.868 -0.048 0.000 1.079 296 T HN 0.681 nan 8.240 nan 0.000 0.516 297 E N 0.762 120.944 120.200 -0.030 0.000 2.204 297 E HA -0.108 4.231 4.350 -0.018 0.000 0.194 297 E C 1.715 178.295 176.600 -0.033 0.000 0.989 297 E CA 1.144 57.529 56.400 -0.025 0.000 0.824 297 E CB 0.183 29.873 29.700 -0.016 0.000 0.756 297 E HN 0.692 nan 8.360 nan 0.000 0.477 298 E N 0.550 120.726 120.200 -0.038 0.000 2.158 298 E HA -0.070 4.269 4.350 -0.018 0.000 0.191 298 E C 1.949 178.515 176.600 -0.057 0.000 0.982 298 E CA 0.786 57.162 56.400 -0.041 0.000 0.823 298 E CB 0.031 29.710 29.700 -0.036 0.000 0.766 298 E HN 0.213 nan 8.360 nan 0.000 0.468 299 A N 1.483 124.255 122.820 -0.080 0.000 1.872 299 A HA -0.190 4.119 4.320 -0.018 0.000 0.214 299 A C 1.884 179.392 177.584 -0.126 0.000 1.187 299 A CA 1.233 53.199 52.037 -0.118 0.000 0.614 299 A CB -0.361 18.538 19.000 -0.167 0.000 0.826 299 A HN 0.122 nan 8.150 nan 0.000 0.442 300 E N -0.594 119.539 120.200 -0.112 0.000 2.204 300 E HA -0.170 4.169 4.350 -0.018 0.000 0.195 300 E C 1.753 178.321 176.600 -0.054 0.000 0.990 300 E CA 1.127 57.476 56.400 -0.085 0.000 0.821 300 E CB -0.183 29.487 29.700 -0.050 0.000 0.750 300 E HN 0.524 nan 8.360 nan 0.000 0.477 301 L N 0.770 121.964 121.223 -0.048 0.000 2.209 301 L HA -0.008 4.321 4.340 -0.018 0.000 0.207 301 L C 2.068 178.916 176.870 -0.037 0.000 1.094 301 L CA 1.592 56.412 54.840 -0.033 0.000 0.790 301 L CB -0.017 42.025 42.059 -0.027 0.000 0.932 301 L HN -0.022 nan 8.230 nan 0.000 0.447 302 E N -0.726 119.444 120.200 -0.050 0.000 2.072 302 E HA -0.211 4.128 4.350 -0.018 0.000 0.190 302 E C 2.137 178.704 176.600 -0.056 0.000 0.982 302 E CA 1.099 57.469 56.400 -0.050 0.000 0.803 302 E CB -0.093 29.571 29.700 -0.059 0.000 0.755 302 E HN 0.438 nan 8.360 nan 0.000 0.453 303 L N 0.604 121.780 121.223 -0.078 0.000 2.093 303 L HA -0.021 4.309 4.340 -0.018 0.000 0.208 303 L C 2.219 179.063 176.870 -0.044 0.000 1.085 303 L CA 1.739 56.530 54.840 -0.081 0.000 0.755 303 L CB -0.405 41.576 42.059 -0.131 0.000 0.904 303 L HN 0.172 nan 8.230 nan 0.000 0.435 304 A N -0.699 122.101 122.820 -0.033 0.000 1.908 304 A HA -0.234 4.075 4.320 -0.018 0.000 0.218 304 A C 2.159 179.735 177.584 -0.014 0.000 1.181 304 A CA 1.960 53.988 52.037 -0.015 0.000 0.627 304 A CB -0.541 18.453 19.000 -0.011 0.000 0.818 304 A HN 0.599 nan 8.150 nan 0.000 0.445 305 E N -0.208 119.981 120.200 -0.018 0.000 2.072 305 E HA -0.126 4.213 4.350 -0.018 0.000 0.190 305 E C 1.765 178.357 176.600 -0.013 0.000 0.982 305 E CA 0.877 57.270 56.400 -0.012 0.000 0.803 305 E CB -0.302 29.391 29.700 -0.012 0.000 0.755 305 E HN 0.632 nan 8.360 nan 0.000 0.453 306 N N 0.904 119.590 118.700 -0.024 0.000 2.205 306 N HA -0.155 4.574 4.740 -0.018 0.000 0.186 306 N C 1.856 177.341 175.510 -0.042 0.000 1.015 306 N CA 0.749 53.780 53.050 -0.032 0.000 0.862 306 N CB -0.019 38.442 38.487 -0.044 0.000 0.986 306 N HN 0.145 nan 8.380 nan 0.000 0.429 307 R N 0.899 121.381 120.500 -0.030 0.000 2.062 307 R HA -0.087 4.242 4.340 -0.018 0.000 0.229 307 R C 1.922 178.212 176.300 -0.017 0.000 1.128 307 R CA 0.893 56.977 56.100 -0.026 0.000 0.960 307 R CB -0.186 30.109 30.300 -0.008 0.000 0.855 307 R HN 0.115 nan 8.270 nan 0.000 0.432 308 E N 0.968 121.165 120.200 -0.005 0.000 2.160 308 E HA -0.136 4.203 4.350 -0.018 0.000 0.195 308 E C 1.733 178.343 176.600 0.017 0.000 0.991 308 E CA 1.044 57.447 56.400 0.006 0.000 0.810 308 E CB -0.098 29.605 29.700 0.006 0.000 0.742 308 E HN 0.294 nan 8.360 nan 0.000 0.466 309 I N -0.252 120.328 120.570 0.016 0.000 2.202 309 I HA -0.237 3.923 4.170 -0.018 0.000 0.242 309 I C 2.010 178.175 176.117 0.081 0.000 1.091 309 I CA 0.856 62.189 61.300 0.054 0.000 1.368 309 I CB -0.187 37.846 38.000 0.054 0.000 1.058 309 I HN 0.128 nan 8.210 nan 0.000 0.410 310 L N 0.577 121.777 121.223 -0.038 0.000 2.395 310 L HA -0.107 4.222 4.340 -0.018 0.000 0.218 310 L C 2.299 179.167 176.870 -0.003 0.000 1.130 310 L CA 0.655 55.408 54.840 -0.144 0.000 0.826 310 L CB -0.398 41.496 42.059 -0.275 0.000 0.941 310 L HN 0.202 nan 8.230 nan 0.000 0.451 311 K N 0.326 120.737 120.400 0.018 0.000 2.574 311 K HA -0.083 4.226 4.320 -0.018 0.000 0.193 311 K C 0.118 176.751 176.600 0.054 0.000 1.035 311 K CA 0.722 57.026 56.287 0.028 0.000 0.982 311 K CB 0.326 32.837 32.500 0.018 0.000 0.795 311 K HN 0.052 nan 8.250 nan 0.000 0.491 312 E N 0.948 121.206 120.200 0.097 0.000 2.265 312 E HA 0.258 4.597 4.350 -0.018 0.000 0.262 312 E C -2.720 173.978 176.600 0.164 0.000 0.889 312 E CA -2.366 54.091 56.400 0.095 0.000 0.789 312 E CB 1.973 31.707 29.700 0.058 0.000 1.221 312 E HN -0.052 nan 8.360 nan 0.000 0.414 313 P HA 0.110 nan 4.420 nan 0.000 0.271 313 P C -0.770 176.497 177.300 -0.055 0.000 1.220 313 P CA -0.130 63.042 63.100 0.121 0.000 0.768 313 P CB 0.751 32.523 31.700 0.119 0.000 0.848 314 V N 3.721 123.503 119.914 -0.219 0.000 2.769 314 V HA 0.349 4.458 4.120 -0.018 0.000 0.312 314 V C 0.156 176.120 176.094 -0.216 0.000 1.061 314 V CA -0.622 61.484 62.300 -0.323 0.000 0.931 314 V CB 1.592 33.121 31.823 -0.489 0.000 1.010 314 V HN 0.620 nan 8.190 nan 0.000 0.433 315 H N 0.839 119.721 119.070 -0.315 0.000 2.585 315 H HA 0.774 5.319 4.556 -0.018 0.000 0.338 315 H C 0.142 175.191 175.328 -0.465 0.000 1.295 315 H CA -0.530 55.298 56.048 -0.366 0.000 1.356 315 H CB 2.098 31.725 29.762 -0.224 0.000 1.736 315 H HN 0.825 nan 8.280 nan 0.000 0.629 316 G N 0.150 108.646 108.800 -0.506 0.000 2.638 316 G HA2 0.419 4.368 3.960 -0.018 0.000 0.302 316 G HA3 0.419 4.368 3.960 -0.018 0.000 0.302 316 G C -1.337 173.521 174.900 -0.070 0.000 1.365 316 G CA -0.381 44.401 45.100 -0.530 0.000 0.987 316 G HN 0.465 nan 8.290 nan 0.000 0.495 317 V N 1.544 121.673 119.914 0.359 0.000 3.109 317 V HA 0.666 4.775 4.120 -0.018 0.000 0.317 317 V C -0.645 175.871 176.094 0.704 0.000 1.074 317 V CA -1.017 61.503 62.300 0.366 0.000 1.033 317 V CB 1.381 33.351 31.823 0.245 0.000 1.111 317 V HN 0.656 nan 8.190 nan 0.000 0.458 318 Y N 1.674 122.162 120.300 0.313 0.000 2.403 318 Y HA 0.335 4.875 4.550 -0.018 0.000 0.323 318 Y C -0.462 175.591 175.900 0.256 0.000 1.226 318 Y CA -0.874 57.383 58.100 0.261 0.000 1.235 318 Y CB 1.491 40.066 38.460 0.190 0.000 1.248 318 Y HN 0.697 nan 8.280 nan 0.000 0.489 319 Y N 2.530 122.993 120.300 0.272 0.000 2.442 319 Y HA 0.025 4.564 4.550 -0.018 0.000 0.330 319 Y C -0.299 175.677 175.900 0.127 0.000 1.129 319 Y CA -0.564 57.648 58.100 0.186 0.000 1.365 319 Y CB 0.398 39.020 38.460 0.270 0.000 1.233 319 Y HN 0.437 nan 8.280 nan 0.000 0.529 320 D N 8.955 128.996 120.400 -0.600 0.000 2.440 320 D HA 0.235 4.865 4.640 -0.018 0.000 0.239 320 D C -1.970 173.737 176.300 -0.989 0.000 1.084 320 D CA -2.375 51.309 54.000 -0.527 0.000 0.843 320 D CB 2.035 42.690 40.800 -0.242 0.000 1.097 320 D HN 0.339 nan 8.370 nan 0.000 0.531 321 P HA -0.209 nan 4.420 nan 0.000 0.213 321 P C 1.356 178.518 177.300 -0.231 0.000 1.170 321 P CA 1.483 64.303 63.100 -0.466 0.000 0.898 321 P CB 0.122 31.750 31.700 -0.120 0.000 0.787 322 S N -0.065 115.539 115.700 -0.160 0.000 2.359 322 S HA -0.127 4.332 4.470 -0.018 0.000 0.224 322 S C 1.214 175.755 174.600 -0.099 0.000 1.035 322 S CA 0.798 58.944 58.200 -0.090 0.000 1.018 322 S CB -1.146 62.015 63.200 -0.065 0.000 0.876 322 S HN 0.152 nan 8.310 nan 0.000 0.448 323 K N 2.653 122.969 120.400 -0.140 0.000 2.319 323 K HA 0.201 4.510 4.320 -0.018 0.000 0.265 323 K C -0.280 176.244 176.600 -0.127 0.000 1.000 323 K CA 0.161 56.378 56.287 -0.117 0.000 0.943 323 K CB 0.246 32.676 32.500 -0.117 0.000 0.950 323 K HN 0.584 nan 8.250 nan 0.000 0.485 324 D N 0.815 121.164 120.400 -0.085 0.000 2.529 324 D HA 0.324 4.953 4.640 -0.018 0.000 0.273 324 D C -0.426 175.802 176.300 -0.120 0.000 1.197 324 D CA -0.606 53.350 54.000 -0.072 0.000 1.070 324 D CB 0.526 41.288 40.800 -0.062 0.000 1.134 324 D HN 0.212 nan 8.370 nan 0.000 0.590 325 L N -0.461 120.658 121.223 -0.175 0.000 2.309 325 L HA 0.505 4.835 4.340 -0.018 0.000 0.282 325 L C -0.704 175.950 176.870 -0.360 0.000 1.036 325 L CA -0.982 53.657 54.840 -0.336 0.000 0.806 325 L CB 1.045 42.804 42.059 -0.499 0.000 1.220 325 L HN 0.310 nan 8.230 nan 0.000 0.429 326 I N 2.236 122.509 120.570 -0.495 0.000 2.545 326 I HA 0.683 4.842 4.170 -0.018 0.000 0.292 326 I C -0.277 175.329 176.117 -0.852 0.000 1.040 326 I CA -0.212 60.711 61.300 -0.629 0.000 1.068 326 I CB 2.137 39.725 38.000 -0.687 0.000 1.251 326 I HN 0.597 nan 8.210 nan 0.000 0.424 327 A N 4.771 127.117 122.820 -0.790 0.000 2.371 327 A HA 0.858 5.168 4.320 -0.018 0.000 0.311 327 A C -0.939 176.317 177.584 -0.546 0.000 1.068 327 A CA -0.509 51.106 52.037 -0.703 0.000 0.744 327 A CB 1.577 20.045 19.000 -0.886 0.000 1.239 327 A HN 0.697 nan 8.150 nan 0.000 0.435 328 E N 2.187 122.238 120.200 -0.248 0.000 2.317 328 E HA 0.703 5.042 4.350 -0.018 0.000 0.270 328 E C -1.385 175.267 176.600 0.085 0.000 0.885 328 E CA -0.535 55.830 56.400 -0.058 0.000 0.760 328 E CB 1.531 31.261 29.700 0.050 0.000 1.227 328 E HN 0.634 nan 8.360 nan 0.000 0.434 329 I N 1.892 122.530 120.570 0.112 0.000 3.023 329 I HA 0.398 4.557 4.170 -0.018 0.000 0.312 329 I C -0.733 175.492 176.117 0.180 0.000 1.056 329 I CA -0.948 60.475 61.300 0.206 0.000 1.033 329 I CB 1.967 40.106 38.000 0.231 0.000 1.233 329 I HN 0.513 nan 8.210 nan 0.000 0.462 330 Q N 2.466 122.400 119.800 0.224 0.000 2.430 330 Q HA 0.284 4.613 4.340 -0.018 0.000 0.253 330 Q C -1.630 174.369 176.000 -0.001 0.000 0.945 330 Q CA -0.997 54.858 55.803 0.087 0.000 0.964 330 Q CB 2.068 30.829 28.738 0.039 0.000 1.460 330 Q HN 0.610 nan 8.270 nan 0.000 0.428 331 K N 2.357 122.558 120.400 -0.333 0.000 2.258 331 K HA 0.204 4.513 4.320 -0.018 0.000 0.284 331 K C 0.081 176.415 176.600 -0.442 0.000 1.051 331 K CA 0.051 55.840 56.287 -0.831 0.000 0.923 331 K CB 0.852 32.402 32.500 -1.584 0.000 1.046 331 K HN 0.685 nan 8.250 nan 0.000 0.474 332 Q N 2.685 122.289 119.800 -0.326 0.000 2.280 332 Q HA 0.156 4.486 4.340 -0.018 0.000 0.201 332 Q C 0.349 176.253 176.000 -0.159 0.000 0.890 332 Q CA 0.119 55.823 55.803 -0.166 0.000 0.947 332 Q CB 0.759 29.454 28.738 -0.071 0.000 1.081 332 Q HN 1.040 nan 8.270 nan 0.000 0.502 333 G N 0.976 109.626 108.800 -0.250 0.000 2.795 333 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.664 333 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.664 333 G C -0.161 174.699 174.900 -0.067 0.000 1.381 333 G CA -0.404 44.607 45.100 -0.148 0.000 0.853 333 G HN 0.221 nan 8.290 nan 0.000 0.545 334 Q N -2.072 117.721 119.800 -0.011 0.000 2.348 334 Q HA -0.248 4.082 4.340 -0.018 0.000 0.221 334 Q C 1.915 177.958 176.000 0.072 0.000 0.735 334 Q CA 3.086 58.905 55.803 0.027 0.000 1.351 334 Q CB -2.045 26.700 28.738 0.011 0.000 1.640 334 Q HN 3.033 nan 8.270 nan 0.000 0.667 335 G N -0.107 108.759 108.800 0.110 0.000 2.132 335 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.228 335 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.228 335 G C -0.146 174.957 174.900 0.339 0.000 1.000 335 G CA 0.365 45.637 45.100 0.287 0.000 0.693 335 G HN 0.345 nan 8.290 nan 0.000 0.515 336 Q N -0.430 119.459 119.800 0.148 0.000 2.431 336 Q HA 0.488 4.817 4.340 -0.018 0.000 0.249 336 Q C -0.715 175.363 176.000 0.131 0.000 1.025 336 Q CA -0.564 55.339 55.803 0.167 0.000 0.835 336 Q CB 0.800 29.576 28.738 0.062 0.000 1.207 336 Q HN 0.395 nan 8.270 nan 0.000 0.490 337 W N 1.192 122.586 121.300 0.157 0.000 2.551 337 W HA 0.485 5.134 4.660 -0.018 0.000 0.330 337 W C 0.351 176.989 176.519 0.198 0.000 1.063 337 W CA -0.582 56.865 57.345 0.169 0.000 1.222 337 W CB 1.788 31.366 29.460 0.196 0.000 1.349 337 W HN 0.227 nan 8.180 nan 0.000 0.536 338 T N 2.603 117.375 114.554 0.363 0.000 2.893 338 T HA 0.668 5.008 4.350 -0.018 0.000 0.291 338 T C -1.153 173.744 174.700 0.328 0.000 1.028 338 T CA -0.367 61.905 62.100 0.288 0.000 0.995 338 T CB 0.655 69.604 68.868 0.135 0.000 1.051 338 T HN 0.331 nan 8.240 nan 0.000 0.470 339 Y N 1.499 121.880 120.300 0.134 0.000 2.857 339 Y HA 0.840 5.380 4.550 -0.018 0.000 0.318 339 Y C -1.293 174.661 175.900 0.091 0.000 1.313 339 Y CA -1.199 56.960 58.100 0.098 0.000 1.117 339 Y CB 1.185 39.689 38.460 0.073 0.000 1.344 339 Y HN 0.590 nan 8.280 nan 0.000 0.525 340 Q N 1.293 121.200 119.800 0.178 0.000 2.507 340 Q HA 0.353 4.682 4.340 -0.018 0.000 0.242 340 Q C -2.152 173.968 176.000 0.199 0.000 0.911 340 Q CA -0.373 55.500 55.803 0.116 0.000 1.019 340 Q CB 1.068 29.882 28.738 0.126 0.000 1.523 340 Q HN 0.928 nan 8.270 nan 0.000 0.459 341 I N 4.370 125.042 120.570 0.170 0.000 2.342 341 I HA 0.515 4.674 4.170 -0.018 0.000 0.291 341 I C -0.591 175.549 176.117 0.037 0.000 1.010 341 I CA -0.716 60.574 61.300 -0.017 0.000 1.308 341 I CB 0.378 38.404 38.000 0.043 0.000 1.400 341 I HN 0.689 nan 8.210 nan 0.000 0.488 342 Y N 3.158 123.375 120.300 -0.138 0.000 2.689 342 Y HA 0.500 5.040 4.550 -0.018 0.000 0.333 342 Y C -0.145 175.670 175.900 -0.143 0.000 1.190 342 Y CA -0.981 57.053 58.100 -0.108 0.000 1.063 342 Y CB 1.073 39.492 38.460 -0.068 0.000 1.294 342 Y HN 0.417 nan 8.280 nan 0.000 0.466 343 Q N -0.146 119.772 119.800 0.197 0.000 2.342 343 Q HA 0.340 4.670 4.340 -0.018 0.000 0.261 343 Q C -0.855 175.227 176.000 0.137 0.000 0.841 343 Q CA 0.202 56.051 55.803 0.078 0.000 0.969 343 Q CB 1.697 30.434 28.738 -0.002 0.000 1.136 343 Q HN 0.783 nan 8.270 nan 0.000 0.528 344 E N 0.457 120.746 120.200 0.149 0.000 2.408 344 E HA 0.346 4.685 4.350 -0.018 0.000 0.275 344 E C -2.797 173.750 176.600 -0.087 0.000 0.935 344 E CA -2.334 54.097 56.400 0.052 0.000 0.775 344 E CB 2.142 31.872 29.700 0.049 0.000 1.277 344 E HN -0.182 nan 8.360 nan 0.000 0.455 345 P HA -0.034 nan 4.420 nan 0.000 0.262 345 P C -0.869 176.385 177.300 -0.075 0.000 1.182 345 P CA 0.479 63.372 63.100 -0.344 0.000 0.761 345 P CB -0.075 31.514 31.700 -0.185 0.000 0.795 346 F N 1.122 120.935 119.950 -0.228 0.000 3.084 346 F HA -0.253 4.263 4.527 -0.018 0.000 0.286 346 F C 0.218 175.945 175.800 -0.121 0.000 0.855 346 F CA 0.811 58.713 58.000 -0.164 0.000 1.091 346 F CB -2.434 36.494 39.000 -0.120 0.000 1.177 346 F HN 0.346 nan 8.300 nan 0.000 0.542 347 K N 0.661 121.064 120.400 0.004 0.000 2.865 347 K HA 0.284 4.593 4.320 -0.018 0.000 0.215 347 K C -0.539 176.112 176.600 0.084 0.000 1.120 347 K CA -0.591 55.730 56.287 0.056 0.000 1.037 347 K CB 0.897 33.444 32.500 0.080 0.000 1.233 347 K HN -0.008 nan 8.250 nan 0.000 0.577 348 N N 2.629 121.386 118.700 0.095 0.000 2.498 348 N HA 0.194 4.923 4.740 -0.018 0.000 0.287 348 N C 0.818 176.506 175.510 0.296 0.000 1.097 348 N CA -0.495 52.666 53.050 0.185 0.000 0.973 348 N CB 1.294 39.864 38.487 0.138 0.000 1.153 348 N HN 0.184 nan 8.380 nan 0.000 0.472 349 L N 0.326 121.766 121.223 0.361 0.000 2.179 349 L HA 0.148 4.477 4.340 -0.018 0.000 0.208 349 L C 0.870 178.139 176.870 0.665 0.000 1.096 349 L CA 1.442 56.606 54.840 0.539 0.000 0.779 349 L CB -0.822 41.549 42.059 0.521 0.000 0.922 349 L HN 0.708 nan 8.230 nan 0.000 0.443 350 K N -0.678 119.999 120.400 0.462 0.000 2.774 350 K HA 0.224 4.534 4.320 -0.018 0.000 0.283 350 K C -1.168 175.524 176.600 0.154 0.000 1.050 350 K CA -0.231 56.302 56.287 0.411 0.000 0.872 350 K CB 1.428 34.121 32.500 0.321 0.000 1.434 350 K HN -0.014 nan 8.250 nan 0.000 0.372 351 T N -0.573 113.984 114.554 0.004 0.000 2.901 351 T HA 0.903 5.242 4.350 -0.018 0.000 0.293 351 T C -0.079 174.355 174.700 -0.443 0.000 1.084 351 T CA -0.065 61.872 62.100 -0.273 0.000 1.008 351 T CB 1.939 70.721 68.868 -0.143 0.000 1.170 351 T HN 0.826 nan 8.240 nan 0.000 0.509 352 G N 0.706 108.949 108.800 -0.928 0.000 2.706 352 G HA2 0.715 4.665 3.960 -0.018 0.000 0.307 352 G HA3 0.715 4.665 3.960 -0.018 0.000 0.307 352 G C -1.837 172.935 174.900 -0.213 0.000 1.307 352 G CA -1.229 43.565 45.100 -0.510 0.000 0.790 352 G HN 1.004 nan 8.290 nan 0.000 0.503 353 K N -1.643 118.846 120.400 0.150 0.000 2.395 353 K HA 0.715 5.024 4.320 -0.018 0.000 0.247 353 K C -1.978 174.863 176.600 0.402 0.000 0.973 353 K CA -1.058 55.397 56.287 0.279 0.000 0.828 353 K CB 2.726 35.319 32.500 0.155 0.000 1.272 353 K HN 0.509 nan 8.250 nan 0.000 0.439 354 Y N 1.215 121.674 120.300 0.266 0.000 2.402 354 Y HA 0.519 5.058 4.550 -0.018 0.000 0.325 354 Y C -0.661 175.341 175.900 0.170 0.000 1.009 354 Y CA -0.689 57.515 58.100 0.173 0.000 1.278 354 Y CB 0.883 39.392 38.460 0.081 0.000 1.105 354 Y HN 0.956 nan 8.280 nan 0.000 0.476 355 A N 5.123 127.711 122.820 -0.388 0.000 2.387 355 A HA 0.218 4.527 4.320 -0.018 0.000 0.251 355 A C 1.115 178.431 177.584 -0.447 0.000 1.113 355 A CA -0.260 51.612 52.037 -0.276 0.000 0.794 355 A CB 0.315 19.199 19.000 -0.193 0.000 1.069 355 A HN 0.940 nan 8.150 nan 0.000 0.506 356 R N -0.077 120.334 120.500 -0.147 0.000 2.335 356 R HA 0.076 4.405 4.340 -0.018 0.000 0.223 356 R C -0.148 176.122 176.300 -0.049 0.000 0.940 356 R CA 0.359 56.441 56.100 -0.031 0.000 1.086 356 R CB -0.316 30.025 30.300 0.068 0.000 1.073 356 R HN 0.712 nan 8.270 nan 0.000 0.504 357 M N 0.255 119.774 119.600 -0.135 0.000 2.908 357 M HA -0.289 4.180 4.480 -0.018 0.000 0.191 357 M C -0.059 176.232 176.300 -0.015 0.000 0.619 357 M CA 1.414 56.679 55.300 -0.057 0.000 0.709 357 M CB -2.063 30.546 32.600 0.015 0.000 2.554 357 M HN 0.491 nan 8.290 nan 0.000 0.356 358 R N -2.159 118.328 120.500 -0.023 0.000 3.826 358 R HA -0.168 4.161 4.340 -0.018 0.000 0.295 358 R C 0.884 177.181 176.300 -0.005 0.000 1.200 358 R CA 0.918 57.011 56.100 -0.012 0.000 0.818 358 R CB -2.798 27.493 30.300 -0.015 0.000 1.216 358 R HN 0.679 nan 8.270 nan 0.000 0.513 359 G N -0.219 108.583 108.800 0.004 0.000 2.504 359 G HA2 0.496 4.445 3.960 -0.018 0.000 0.257 359 G HA3 0.496 4.445 3.960 -0.018 0.000 0.257 359 G C 0.804 175.667 174.900 -0.062 0.000 1.451 359 G CA 0.117 45.214 45.100 -0.004 0.000 1.059 359 G HN 0.245 nan 8.290 nan 0.000 0.550 360 A N -2.507 120.232 122.820 -0.135 0.000 2.312 360 A HA 0.427 4.736 4.320 -0.018 0.000 0.215 360 A C 0.311 177.435 177.584 -0.768 0.000 1.256 360 A CA 0.215 51.984 52.037 -0.447 0.000 0.966 360 A CB 0.377 19.063 19.000 -0.523 0.000 1.053 360 A HN 0.529 nan 8.150 nan 0.000 0.510 361 H N -0.313 118.829 119.070 0.119 0.000 3.289 361 H HA 0.402 4.947 4.556 -0.018 0.000 0.330 361 H C -1.598 173.818 175.328 0.147 0.000 1.187 361 H CA -0.170 55.955 56.048 0.127 0.000 1.601 361 H CB 0.708 30.542 29.762 0.120 0.000 1.997 361 H HN 0.051 nan 8.280 nan 0.000 0.489 362 T N 2.570 117.256 114.554 0.220 0.000 3.041 362 T HA 0.230 4.570 4.350 -0.018 0.000 0.321 362 T C -0.227 174.567 174.700 0.156 0.000 1.184 362 T CA -1.059 61.148 62.100 0.178 0.000 1.050 362 T CB 1.894 70.848 68.868 0.143 0.000 1.159 362 T HN 0.711 nan 8.240 nan 0.000 0.469 363 N N 0.853 119.614 118.700 0.102 0.000 2.417 363 N HA 0.421 5.151 4.740 -0.018 0.000 0.300 363 N C 0.404 175.916 175.510 0.004 0.000 1.102 363 N CA -0.718 52.376 53.050 0.073 0.000 0.886 363 N CB 0.826 39.334 38.487 0.036 0.000 1.203 363 N HN 0.257 nan 8.380 nan 0.000 0.496 364 D N 0.827 121.293 120.400 0.110 0.000 2.248 364 D HA -0.230 4.399 4.640 -0.018 0.000 0.189 364 D C 1.689 177.971 176.300 -0.031 0.000 1.011 364 D CA 1.510 55.661 54.000 0.252 0.000 0.868 364 D CB -0.551 40.410 40.800 0.269 0.000 0.931 364 D HN 0.403 nan 8.370 nan 0.000 0.449 365 V N 0.826 120.563 119.914 -0.296 0.000 2.332 365 V HA -0.285 3.824 4.120 -0.018 0.000 0.248 365 V C 2.364 177.942 176.094 -0.859 0.000 1.055 365 V CA 1.830 63.755 62.300 -0.626 0.000 1.038 365 V CB -0.423 30.780 31.823 -1.034 0.000 0.651 365 V HN 0.241 nan 8.190 nan 0.000 0.450 366 K N -0.298 119.624 120.400 -0.797 0.000 1.991 366 K HA -0.261 4.048 4.320 -0.018 0.000 0.212 366 K C 2.337 178.686 176.600 -0.419 0.000 1.049 366 K CA 2.041 57.999 56.287 -0.549 0.000 0.932 366 K CB -0.300 32.073 32.500 -0.212 0.000 0.717 366 K HN 0.531 nan 8.250 nan 0.000 0.441 367 Q N 0.583 120.171 119.800 -0.353 0.000 2.030 367 Q HA -0.190 4.140 4.340 -0.018 0.000 0.204 367 Q C 2.183 177.559 176.000 -1.041 0.000 0.986 367 Q CA 1.416 56.932 55.803 -0.479 0.000 0.843 367 Q CB -0.276 28.332 28.738 -0.217 0.000 0.904 367 Q HN 0.184 nan 8.270 nan 0.000 0.420 368 L N 0.565 121.065 121.223 -1.205 0.000 2.129 368 L HA -0.201 4.129 4.340 -0.018 0.000 0.212 368 L C 2.031 178.383 176.870 -0.864 0.000 1.087 368 L CA 2.007 56.090 54.840 -1.261 0.000 0.757 368 L CB -0.898 40.740 42.059 -0.702 0.000 0.896 368 L HN 0.132 nan 8.230 nan 0.000 0.434 369 T N -0.099 114.036 114.554 -0.698 0.000 2.701 369 T HA -0.168 4.171 4.350 -0.018 0.000 0.263 369 T C 1.579 175.940 174.700 -0.564 0.000 1.040 369 T CA 1.827 63.588 62.100 -0.565 0.000 1.147 369 T CB -0.190 68.483 68.868 -0.324 0.000 0.865 369 T HN 0.559 nan 8.240 nan 0.000 0.426 370 E N 1.274 121.149 120.200 -0.542 0.000 2.265 370 E HA -0.017 4.322 4.350 -0.018 0.000 0.196 370 E C 2.343 178.410 176.600 -0.890 0.000 0.996 370 E CA 0.786 56.881 56.400 -0.508 0.000 0.832 370 E CB -0.183 29.354 29.700 -0.272 0.000 0.756 370 E HN 0.467 nan 8.360 nan 0.000 0.491 371 A N 1.245 123.329 122.820 -1.226 0.000 1.841 371 A HA -0.123 4.186 4.320 -0.018 0.000 0.214 371 A C 2.555 179.738 177.584 -0.669 0.000 1.195 371 A CA 1.123 52.420 52.037 -1.234 0.000 0.611 371 A CB -0.835 17.493 19.000 -1.121 0.000 0.835 371 A HN 0.124 nan 8.150 nan 0.000 0.443 372 V N 0.407 119.958 119.914 -0.604 0.000 2.278 372 V HA -0.363 3.746 4.120 -0.018 0.000 0.251 372 V C 2.798 178.605 176.094 -0.479 0.000 1.062 372 V CA 2.643 64.608 62.300 -0.558 0.000 1.038 372 V CB -0.950 30.301 31.823 -0.953 0.000 0.646 372 V HN 0.755 nan 8.190 nan 0.000 0.447 373 Q N 1.001 120.514 119.800 -0.477 0.000 2.002 373 Q HA -0.263 4.067 4.340 -0.018 0.000 0.204 373 Q C 2.269 178.144 176.000 -0.208 0.000 0.988 373 Q CA 2.536 58.145 55.803 -0.324 0.000 0.843 373 Q CB -0.582 27.995 28.738 -0.268 0.000 0.908 373 Q HN 0.618 nan 8.270 nan 0.000 0.420 374 K N -0.287 119.986 120.400 -0.212 0.000 2.074 374 K HA -0.179 4.130 4.320 -0.018 0.000 0.209 374 K C 1.996 178.525 176.600 -0.119 0.000 1.048 374 K CA 1.883 58.108 56.287 -0.102 0.000 0.926 374 K CB -0.354 32.138 32.500 -0.013 0.000 0.713 374 K HN 0.414 nan 8.250 nan 0.000 0.444 375 I N 0.579 121.026 120.570 -0.204 0.000 2.394 375 I HA -0.206 3.953 4.170 -0.018 0.000 0.251 375 I C 2.059 178.185 176.117 0.015 0.000 1.136 375 I CA 1.117 62.308 61.300 -0.181 0.000 1.425 375 I CB -0.435 37.395 38.000 -0.284 0.000 1.079 375 I HN 0.233 nan 8.210 nan 0.000 0.425 376 T N 0.198 114.775 114.554 0.038 0.000 2.732 376 T HA -0.131 4.208 4.350 -0.018 0.000 0.261 376 T C 1.970 176.673 174.700 0.005 0.000 1.040 376 T CA 2.008 64.135 62.100 0.045 0.000 1.145 376 T CB -0.349 68.463 68.868 -0.092 0.000 0.866 376 T HN 0.330 nan 8.240 nan 0.000 0.427 377 T N 1.764 116.301 114.554 -0.028 0.000 2.759 377 T HA -0.142 4.197 4.350 -0.018 0.000 0.269 377 T C 1.932 176.618 174.700 -0.025 0.000 1.042 377 T CA 1.577 63.663 62.100 -0.023 0.000 1.140 377 T CB -0.245 68.609 68.868 -0.024 0.000 0.864 377 T HN 0.593 nan 8.240 nan 0.000 0.455 378 E N 0.867 121.051 120.200 -0.028 0.000 2.072 378 E HA -0.099 4.240 4.350 -0.018 0.000 0.190 378 E C 2.173 178.723 176.600 -0.083 0.000 0.982 378 E CA 1.176 57.541 56.400 -0.058 0.000 0.803 378 E CB -0.091 29.588 29.700 -0.035 0.000 0.755 378 E HN 0.366 nan 8.360 nan 0.000 0.453 379 S N 0.796 116.515 115.700 0.031 0.000 2.419 379 S HA -0.076 4.383 4.470 -0.018 0.000 0.233 379 S C 1.821 176.478 174.600 0.094 0.000 1.016 379 S CA 0.921 59.233 58.200 0.188 0.000 0.974 379 S CB -0.204 63.142 63.200 0.245 0.000 0.786 379 S HN 0.352 nan 8.310 nan 0.000 0.492 380 I N 1.098 121.681 120.570 0.021 0.000 3.001 380 I HA -0.051 4.109 4.170 -0.018 0.000 0.268 380 I C 1.558 177.646 176.117 -0.049 0.000 1.267 380 I CA 0.461 61.764 61.300 0.004 0.000 1.472 380 I CB -0.292 37.710 38.000 0.004 0.000 1.089 380 I HN 0.184 nan 8.210 nan 0.000 0.468 381 V N 0.554 120.399 119.914 -0.115 0.000 2.484 381 V HA -0.038 4.071 4.120 -0.018 0.000 0.236 381 V C 2.169 178.089 176.094 -0.291 0.000 1.062 381 V CA 0.805 63.007 62.300 -0.163 0.000 1.081 381 V CB -0.245 31.485 31.823 -0.155 0.000 0.751 381 V HN 0.184 nan 8.190 nan 0.000 0.484 382 I N -0.975 119.281 120.570 -0.523 0.000 2.286 382 I HA -0.221 3.938 4.170 -0.018 0.000 0.248 382 I C 2.218 177.739 176.117 -0.993 0.000 1.115 382 I CA 1.921 62.667 61.300 -0.922 0.000 1.392 382 I CB -0.222 36.794 38.000 -1.641 0.000 1.065 382 I HN 0.435 nan 8.210 nan 0.000 0.418 383 W N -0.668 120.438 121.300 -0.322 0.000 2.968 383 W HA 0.346 4.995 4.660 -0.018 0.000 0.253 383 W C 1.739 178.106 176.519 -0.254 0.000 1.150 383 W CA 0.897 57.975 57.345 -0.445 0.000 1.463 383 W CB -0.193 28.901 29.460 -0.610 0.000 0.906 383 W HN 0.266 nan 8.180 nan 0.000 0.650 384 G N 1.290 110.110 108.800 0.033 0.000 2.218 384 G HA2 -0.219 3.731 3.960 -0.018 0.000 0.216 384 G HA3 -0.219 3.731 3.960 -0.018 0.000 0.216 384 G C 0.215 175.146 174.900 0.051 0.000 0.994 384 G CA 0.384 45.500 45.100 0.028 0.000 0.637 384 G HN 0.266 nan 8.290 nan 0.000 0.505 385 K N -0.057 120.391 120.400 0.079 0.000 2.495 385 K HA 0.742 5.052 4.320 -0.018 0.000 0.268 385 K C -0.153 176.488 176.600 0.067 0.000 1.008 385 K CA -0.218 56.107 56.287 0.063 0.000 0.882 385 K CB 1.325 33.860 32.500 0.058 0.000 1.443 385 K HN 0.388 nan 8.250 nan 0.000 0.447 386 T N -0.658 113.927 114.554 0.051 0.000 2.899 386 T HA 0.507 4.846 4.350 -0.018 0.000 0.284 386 T C -2.120 172.593 174.700 0.022 0.000 1.004 386 T CA -1.314 60.824 62.100 0.064 0.000 1.043 386 T CB 1.018 69.927 68.868 0.068 0.000 1.013 386 T HN 0.535 nan 8.240 nan 0.000 0.518 387 P HA 0.391 nan 4.420 nan 0.000 0.285 387 P C -1.051 176.180 177.300 -0.115 0.000 1.280 387 P CA -0.999 61.991 63.100 -0.184 0.000 0.862 387 P CB 1.282 32.727 31.700 -0.424 0.000 1.153 388 K N 1.269 121.568 120.400 -0.168 0.000 2.322 388 K HA 0.251 4.560 4.320 -0.018 0.000 0.283 388 K C -0.972 175.535 176.600 -0.154 0.000 1.042 388 K CA -0.230 56.020 56.287 -0.062 0.000 0.958 388 K CB -0.050 32.393 32.500 -0.095 0.000 0.984 388 K HN 0.285 nan 8.250 nan 0.000 0.473 389 F N 3.019 122.897 119.950 -0.120 0.000 2.399 389 F HA 0.288 4.804 4.527 -0.018 0.000 0.334 389 F C 0.575 176.341 175.800 -0.056 0.000 1.097 389 F CA -0.598 57.334 58.000 -0.114 0.000 1.076 389 F CB 1.570 40.487 39.000 -0.139 0.000 1.162 389 F HN 0.321 nan 8.300 nan 0.000 0.495 390 K N 5.121 125.541 120.400 0.034 0.000 2.533 390 K HA 0.381 4.691 4.320 -0.018 0.000 0.207 390 K C -1.201 175.424 176.600 0.043 0.000 1.052 390 K CA -0.208 56.081 56.287 0.004 0.000 1.030 390 K CB 0.538 33.004 32.500 -0.058 0.000 1.522 390 K HN 0.478 nan 8.250 nan 0.000 0.543 391 L N 2.913 124.220 121.223 0.139 0.000 2.312 391 L HA 0.338 4.667 4.340 -0.018 0.000 0.281 391 L C -1.658 175.241 176.870 0.049 0.000 1.070 391 L CA -2.144 52.773 54.840 0.128 0.000 0.805 391 L CB 0.662 42.807 42.059 0.144 0.000 1.174 391 L HN 0.208 nan 8.230 nan 0.000 0.434 392 P HA 0.111 nan 4.420 nan 0.000 0.246 392 P C -0.464 176.881 177.300 0.075 0.000 1.675 392 P CA 0.704 63.772 63.100 -0.052 0.000 0.908 392 P CB 0.134 31.830 31.700 -0.007 0.000 1.890 393 I N -0.664 120.017 120.570 0.185 0.000 2.842 393 I HA 0.217 4.376 4.170 -0.018 0.000 0.297 393 I C -1.282 175.164 176.117 0.547 0.000 1.380 393 I CA -0.989 60.501 61.300 0.317 0.000 1.018 393 I CB 2.941 41.075 38.000 0.223 0.000 1.311 393 I HN -0.151 nan 8.210 nan 0.000 0.439 394 Q N 5.507 125.576 119.800 0.449 0.000 2.235 394 Q HA 0.339 4.668 4.340 -0.018 0.000 0.250 394 Q C 0.432 176.657 176.000 0.374 0.000 0.909 394 Q CA -0.792 55.202 55.803 0.318 0.000 0.910 394 Q CB 1.806 30.542 28.738 -0.003 0.000 1.223 394 Q HN 0.494 nan 8.270 nan 0.000 0.432 395 K N 1.676 122.303 120.400 0.378 0.000 2.304 395 K HA -0.266 4.043 4.320 -0.018 0.000 0.204 395 K C 0.980 177.842 176.600 0.437 0.000 1.044 395 K CA 1.645 58.274 56.287 0.570 0.000 0.932 395 K CB 0.122 32.832 32.500 0.349 0.000 0.735 395 K HN 0.569 nan 8.250 nan 0.000 0.468 396 E N 0.026 120.379 120.200 0.257 0.000 2.076 396 E HA -0.080 4.259 4.350 -0.018 0.000 0.190 396 E C 2.009 178.730 176.600 0.201 0.000 0.979 396 E CA 1.531 58.045 56.400 0.190 0.000 0.807 396 E CB -0.140 29.614 29.700 0.091 0.000 0.761 396 E HN 0.284 nan 8.360 nan 0.000 0.454 397 T N 0.642 115.321 114.554 0.209 0.000 2.821 397 T HA -0.166 4.173 4.350 -0.018 0.000 0.267 397 T C 1.374 176.235 174.700 0.270 0.000 1.046 397 T CA 0.970 63.175 62.100 0.175 0.000 1.139 397 T CB -0.384 68.559 68.868 0.125 0.000 0.871 397 T HN 0.401 nan 8.240 nan 0.000 0.454 398 W N 2.449 123.855 121.300 0.177 0.000 2.381 398 W HA -0.174 4.475 4.660 -0.018 0.000 0.321 398 W C 2.131 178.903 176.519 0.422 0.000 1.196 398 W CA 1.570 59.035 57.345 0.200 0.000 1.304 398 W CB -0.479 29.009 29.460 0.048 0.000 1.166 398 W HN 0.231 nan 8.180 nan 0.000 0.473 399 E N 0.495 120.867 120.200 0.286 0.000 2.136 399 E HA -0.277 4.062 4.350 -0.018 0.000 0.208 399 E C 2.016 178.671 176.600 0.092 0.000 1.035 399 E CA 3.474 60.097 56.400 0.372 0.000 0.838 399 E CB -0.717 29.204 29.700 0.368 0.000 0.748 399 E HN 0.199 nan 8.360 nan 0.000 0.459 400 T N -0.636 113.964 114.554 0.077 0.000 2.580 400 T HA -0.226 4.114 4.350 -0.018 0.000 0.265 400 T C 1.255 175.913 174.700 -0.069 0.000 1.063 400 T CA 1.675 63.771 62.100 -0.006 0.000 1.170 400 T CB -0.969 67.930 68.868 0.052 0.000 0.863 400 T HN 0.521 nan 8.240 nan 0.000 0.418 401 W N 1.911 123.105 121.300 -0.176 0.000 2.318 401 W HA -0.168 4.481 4.660 -0.018 0.000 0.313 401 W C 2.318 178.680 176.519 -0.261 0.000 1.221 401 W CA 1.669 58.884 57.345 -0.216 0.000 1.266 401 W CB -0.379 28.957 29.460 -0.207 0.000 1.150 401 W HN 0.555 nan 8.180 nan 0.000 0.496 402 W N -0.152 120.705 121.300 -0.738 0.000 2.418 402 W HA -0.004 4.645 4.660 -0.018 0.000 0.292 402 W C 1.415 177.592 176.519 -0.570 0.000 1.213 402 W CA 1.645 58.440 57.345 -0.916 0.000 1.283 402 W CB -1.747 27.116 29.460 -0.995 0.000 1.119 402 W HN -0.205 nan 8.180 nan 0.000 0.542 403 T N 1.533 115.324 114.554 -1.272 0.000 3.098 403 T HA -0.105 4.234 4.350 -0.018 0.000 0.266 403 T C 0.660 175.003 174.700 -0.595 0.000 1.145 403 T CA 1.292 62.721 62.100 -1.119 0.000 1.092 403 T CB -0.233 68.036 68.868 -0.999 0.000 0.908 403 T HN 0.280 nan 8.240 nan 0.000 0.526 404 E N 0.058 119.955 120.200 -0.504 0.000 2.995 404 E HA 0.180 4.520 4.350 -0.018 0.000 0.203 404 E C -1.294 175.101 176.600 -0.343 0.000 0.980 404 E CA -0.289 55.907 56.400 -0.339 0.000 1.172 404 E CB 0.650 30.208 29.700 -0.238 0.000 1.088 404 E HN 0.346 nan 8.360 nan 0.000 0.463 405 Y N 1.277 121.180 120.300 -0.661 0.000 2.327 405 Y HA 0.079 4.619 4.550 -0.018 0.000 0.325 405 Y C 0.711 176.255 175.900 -0.592 0.000 0.999 405 Y CA -1.824 55.795 58.100 -0.802 0.000 1.195 405 Y CB 0.383 37.977 38.460 -1.443 0.000 1.132 405 Y HN 0.179 nan 8.280 nan 0.000 0.455 406 W N 3.131 124.038 121.300 -0.654 0.000 2.337 406 W HA -0.200 4.449 4.660 -0.018 0.000 0.272 406 W C -0.414 175.814 176.519 -0.486 0.000 1.203 406 W CA 0.616 57.658 57.345 -0.504 0.000 1.165 406 W CB -0.413 28.781 29.460 -0.443 0.000 1.133 406 W HN 0.559 nan 8.180 nan 0.000 0.571 407 Q N 0.715 119.704 119.800 -1.352 0.000 2.205 407 Q HA 0.546 4.876 4.340 -0.018 0.000 0.249 407 Q C -0.395 175.398 176.000 -0.346 0.000 0.948 407 Q CA -0.421 54.840 55.803 -0.903 0.000 0.895 407 Q CB 1.716 29.537 28.738 -1.528 0.000 1.249 407 Q HN 0.046 nan 8.270 nan 0.000 0.458 408 A N 2.427 125.177 122.820 -0.117 0.000 2.650 408 A HA 0.343 4.652 4.320 -0.018 0.000 0.320 408 A C -0.049 177.599 177.584 0.107 0.000 1.466 408 A CA -0.436 51.613 52.037 0.019 0.000 1.099 408 A CB -0.539 18.480 19.000 0.032 0.000 1.136 408 A HN 0.709 nan 8.150 nan 0.000 0.532 409 T N -1.016 113.656 114.554 0.198 0.000 2.881 409 T HA 0.566 4.905 4.350 -0.018 0.000 0.278 409 T C -0.168 174.772 174.700 0.399 0.000 0.982 409 T CA -0.678 61.609 62.100 0.312 0.000 0.989 409 T CB 1.130 70.294 68.868 0.494 0.000 1.058 409 T HN 0.917 nan 8.240 nan 0.000 0.529 410 W N 1.963 123.290 121.300 0.045 0.000 1.896 410 W HA 0.356 5.006 4.660 -0.018 0.000 0.302 410 W C -1.809 174.524 176.519 -0.310 0.000 1.016 410 W CA -1.054 56.223 57.345 -0.114 0.000 1.200 410 W CB 0.540 29.936 29.460 -0.107 0.000 1.226 410 W HN 0.578 nan 8.180 nan 0.000 0.308 411 I N 6.919 127.048 120.570 -0.737 0.000 2.452 411 I HA 0.031 4.191 4.170 -0.018 0.000 0.287 411 I C -0.566 174.506 176.117 -1.741 0.000 1.079 411 I CA -0.954 59.532 61.300 -1.356 0.000 1.387 411 I CB 1.126 37.964 38.000 -1.937 0.000 1.404 411 I HN 0.178 nan 8.210 nan 0.000 0.522 412 P HA -0.155 nan 4.420 nan 0.000 0.212 412 P C 0.037 176.870 177.300 -0.779 0.000 1.180 412 P CA 1.531 63.669 63.100 -1.604 0.000 0.906 412 P CB 0.274 31.338 31.700 -1.060 0.000 0.782 413 E N -1.085 118.864 120.200 -0.417 0.000 2.565 413 E HA 0.324 4.663 4.350 -0.018 0.000 0.343 413 E C -1.352 175.392 176.600 0.240 0.000 0.968 413 E CA -0.847 55.569 56.400 0.027 0.000 0.773 413 E CB -0.474 29.239 29.700 0.021 0.000 1.513 413 E HN 0.450 nan 8.360 nan 0.000 0.384 414 W N 2.211 123.383 121.300 -0.214 0.000 2.894 414 W HA 0.850 5.499 4.660 -0.018 0.000 0.345 414 W C -0.740 175.738 176.519 -0.068 0.000 1.152 414 W CA -1.120 56.149 57.345 -0.126 0.000 1.089 414 W CB 1.130 30.472 29.460 -0.197 0.000 1.454 414 W HN 0.464 nan 8.180 nan 0.000 0.589 415 E N 0.974 121.022 120.200 -0.253 0.000 2.312 415 E HA 0.334 4.673 4.350 -0.018 0.000 0.267 415 E C -1.563 174.876 176.600 -0.268 0.000 0.894 415 E CA -1.205 54.973 56.400 -0.371 0.000 0.773 415 E CB 2.216 31.822 29.700 -0.157 0.000 1.241 415 E HN 0.425 nan 8.360 nan 0.000 0.432 416 F N 2.895 122.639 119.950 -0.344 0.000 2.450 416 F HA 0.381 4.897 4.527 -0.018 0.000 0.339 416 F C -0.848 174.911 175.800 -0.069 0.000 1.146 416 F CA -0.080 57.822 58.000 -0.162 0.000 1.267 416 F CB 0.870 39.790 39.000 -0.135 0.000 1.178 416 F HN 0.125 nan 8.300 nan 0.000 0.585 417 V N 4.999 124.173 119.914 -1.233 0.000 2.498 417 V HA 0.130 4.240 4.120 -0.018 0.000 0.283 417 V C -0.846 174.516 176.094 -1.220 0.000 1.015 417 V CA -0.979 60.803 62.300 -0.863 0.000 0.867 417 V CB 1.144 32.740 31.823 -0.379 0.000 1.025 417 V HN 0.744 nan 8.190 nan 0.000 0.441 418 N N 3.870 122.020 118.700 -0.917 0.000 2.448 418 N HA 0.337 5.066 4.740 -0.018 0.000 0.250 418 N C -0.207 175.229 175.510 -0.122 0.000 1.136 418 N CA 0.284 53.158 53.050 -0.293 0.000 0.953 418 N CB 0.480 39.168 38.487 0.334 0.000 1.251 418 N HN 0.799 nan 8.380 nan 0.000 0.502 419 T N 1.398 115.878 114.554 -0.123 0.000 3.867 419 T HA 0.262 4.601 4.350 -0.018 0.000 0.308 419 T C -2.972 171.703 174.700 -0.042 0.000 0.716 419 T CA -1.293 60.770 62.100 -0.062 0.000 1.031 419 T CB 1.014 69.835 68.868 -0.080 0.000 1.062 419 T HN 0.225 nan 8.240 nan 0.000 0.482 420 P HA 0.194 nan 4.420 nan 0.000 0.267 420 P C -1.958 175.333 177.300 -0.014 0.000 1.195 420 P CA -0.567 62.541 63.100 0.013 0.000 0.773 420 P CB -0.269 31.456 31.700 0.041 0.000 0.837 421 P HA 0.239 nan 4.420 nan 0.000 0.275 421 P C -0.954 176.346 177.300 -0.000 0.000 1.228 421 P CA -0.183 62.921 63.100 0.008 0.000 0.786 421 P CB 0.517 32.209 31.700 -0.012 0.000 0.927 422 L N 3.024 124.275 121.223 0.047 0.000 2.287 422 L HA 0.186 4.516 4.340 -0.018 0.000 0.287 422 L C 0.129 177.013 176.870 0.024 0.000 1.022 422 L CA -0.716 54.155 54.840 0.052 0.000 0.814 422 L CB 1.555 43.684 42.059 0.117 0.000 1.217 422 L HN 0.163 nan 8.230 nan 0.000 0.420 423 V N 4.702 124.639 119.914 0.039 0.000 2.539 423 V HA 0.100 4.209 4.120 -0.018 0.000 0.300 423 V C 0.312 176.360 176.094 -0.076 0.000 1.019 423 V CA 0.170 62.486 62.300 0.028 0.000 1.160 423 V CB -0.602 31.302 31.823 0.136 0.000 0.901 423 V HN 0.877 nan 8.190 nan 0.000 0.481 424 K N 4.567 124.819 120.400 -0.245 0.000 2.562 424 K HA 0.594 4.904 4.320 -0.018 0.000 0.267 424 K C -1.588 174.654 176.600 -0.598 0.000 0.938 424 K CA -1.055 54.973 56.287 -0.431 0.000 0.840 424 K CB 1.534 33.658 32.500 -0.627 0.000 1.390 424 K HN 0.356 nan 8.250 nan 0.000 0.428 425 L N 3.404 124.393 121.223 -0.391 0.000 2.315 425 L HA 0.224 4.553 4.340 -0.018 0.000 0.283 425 L C 0.329 177.035 176.870 -0.273 0.000 1.089 425 L CA -0.529 54.148 54.840 -0.271 0.000 0.833 425 L CB 0.132 42.107 42.059 -0.139 0.000 1.170 425 L HN 0.730 nan 8.230 nan 0.000 0.442 426 W N 2.484 123.812 121.300 0.047 0.000 2.418 426 W HA -0.082 4.567 4.660 -0.018 0.000 0.292 426 W C 0.556 177.176 176.519 0.168 0.000 1.213 426 W CA -0.085 57.328 57.345 0.114 0.000 1.283 426 W CB 0.092 29.648 29.460 0.160 0.000 1.119 426 W HN 0.461 nan 8.180 nan 0.000 0.542 427 Y N -0.371 120.094 120.300 0.275 0.000 2.485 427 Y HA 0.711 5.250 4.550 -0.018 0.000 0.345 427 Y C -0.784 175.198 175.900 0.136 0.000 0.998 427 Y CA -1.910 56.302 58.100 0.188 0.000 1.059 427 Y CB 0.773 39.330 38.460 0.162 0.000 1.234 427 Y HN -0.161 nan 8.280 nan 0.000 0.461 428 Q N 3.245 123.158 119.800 0.187 0.000 2.331 428 Q HA 0.556 4.886 4.340 -0.018 0.000 0.272 428 Q C -1.566 174.536 176.000 0.169 0.000 1.062 428 Q CA -0.807 55.045 55.803 0.082 0.000 0.806 428 Q CB 3.172 31.943 28.738 0.056 0.000 1.312 428 Q HN 0.767 nan 8.270 nan 0.000 0.431 429 L N 2.034 123.345 121.223 0.146 0.000 2.312 429 L HA 0.316 4.645 4.340 -0.018 0.000 0.281 429 L C 0.244 177.206 176.870 0.154 0.000 1.070 429 L CA -0.892 54.049 54.840 0.168 0.000 0.805 429 L CB 0.744 42.895 42.059 0.154 0.000 1.174 429 L HN 0.428 nan 8.230 nan 0.000 0.434 430 E N 2.820 123.135 120.200 0.192 0.000 2.480 430 E HA -0.037 4.303 4.350 -0.018 0.000 0.258 430 E C 0.513 177.269 176.600 0.259 0.000 0.984 430 E CA 0.275 56.789 56.400 0.190 0.000 0.930 430 E CB 0.694 30.508 29.700 0.190 0.000 0.936 430 E HN 0.414 nan 8.360 nan 0.000 0.466 431 K N 1.642 122.131 120.400 0.148 0.000 2.439 431 K HA -0.038 4.271 4.320 -0.018 0.000 0.197 431 K C 0.347 177.030 176.600 0.139 0.000 1.041 431 K CA 0.730 57.104 56.287 0.144 0.000 0.970 431 K CB 0.373 32.912 32.500 0.064 0.000 0.773 431 K HN 0.322 nan 8.250 nan 0.000 0.479 432 E N -0.424 119.769 120.200 -0.012 0.000 2.408 432 E HA 0.284 4.623 4.350 -0.018 0.000 0.275 432 E C -2.680 173.449 176.600 -0.786 0.000 0.935 432 E CA -2.420 53.786 56.400 -0.324 0.000 0.775 432 E CB 1.774 31.364 29.700 -0.184 0.000 1.277 432 E HN -0.200 nan 8.360 nan 0.000 0.455 433 P HA 0.124 nan 4.420 nan 0.000 0.272 433 P C -0.125 176.958 177.300 -0.362 0.000 1.243 433 P CA 0.184 62.676 63.100 -1.015 0.000 0.803 433 P CB 0.662 31.988 31.700 -0.623 0.000 0.974 434 I N 0.073 120.546 120.570 -0.162 0.000 2.418 434 I HA 0.096 4.256 4.170 -0.018 0.000 0.287 434 I C 1.662 177.758 176.117 -0.035 0.000 1.008 434 I CA -0.944 60.319 61.300 -0.061 0.000 1.104 434 I CB 1.877 39.880 38.000 0.006 0.000 1.264 434 I HN 0.059 nan 8.210 nan 0.000 0.438 435 V N 4.713 124.605 119.914 -0.036 0.000 2.214 435 V HA -0.187 3.923 4.120 -0.018 0.000 0.245 435 V C 1.858 177.950 176.094 -0.003 0.000 1.047 435 V CA 2.031 64.319 62.300 -0.021 0.000 0.998 435 V CB -0.882 30.928 31.823 -0.021 0.000 0.633 435 V HN 0.974 nan 8.190 nan 0.000 0.446 436 G N -0.036 108.765 108.800 0.002 0.000 3.452 436 G HA2 0.498 4.447 3.960 -0.018 0.000 0.258 436 G HA3 0.498 4.447 3.960 -0.018 0.000 0.258 436 G C 0.008 174.921 174.900 0.022 0.000 1.305 436 G CA 0.623 45.728 45.100 0.010 0.000 1.514 436 G HN 0.788 nan 8.290 nan 0.000 0.593 437 A N 0.118 122.957 122.820 0.031 0.000 2.374 437 A HA 0.663 4.972 4.320 -0.018 0.000 0.305 437 A C -0.090 177.536 177.584 0.070 0.000 1.053 437 A CA -0.696 51.374 52.037 0.055 0.000 0.726 437 A CB 1.287 20.325 19.000 0.063 0.000 1.229 437 A HN 0.357 nan 8.150 nan 0.000 0.431 438 E N 1.096 121.348 120.200 0.088 0.000 2.467 438 E HA 0.178 4.517 4.350 -0.018 0.000 0.264 438 E C -0.560 176.114 176.600 0.123 0.000 1.020 438 E CA 0.535 56.974 56.400 0.064 0.000 0.945 438 E CB 0.439 30.171 29.700 0.053 0.000 0.942 438 E HN 0.501 nan 8.360 nan 0.000 0.449 439 T N 4.838 119.417 114.554 0.043 0.000 2.770 439 T HA 0.291 4.630 4.350 -0.018 0.000 0.297 439 T C -0.991 173.737 174.700 0.047 0.000 0.997 439 T CA -0.380 61.778 62.100 0.097 0.000 0.949 439 T CB -0.023 68.902 68.868 0.095 0.000 0.941 439 T HN 0.233 nan 8.240 nan 0.000 0.457 440 F N 3.064 122.997 119.950 -0.028 0.000 2.404 440 F HA 0.363 4.880 4.527 -0.018 0.000 0.358 440 F C 0.018 175.829 175.800 0.019 0.000 1.120 440 F CA -1.022 56.963 58.000 -0.025 0.000 1.144 440 F CB 0.517 39.469 39.000 -0.080 0.000 1.133 440 F HN 0.515 nan 8.300 nan 0.000 0.495 441 Y N 3.777 124.124 120.300 0.077 0.000 2.518 441 Y HA 0.430 4.969 4.550 -0.018 0.000 0.344 441 Y C 0.255 176.246 175.900 0.152 0.000 0.982 441 Y CA -0.868 57.279 58.100 0.079 0.000 1.234 441 Y CB 0.526 38.996 38.460 0.017 0.000 1.114 441 Y HN 0.372 nan 8.280 nan 0.000 0.515 442 V N 0.071 120.130 119.914 0.242 0.000 3.093 442 V HA 0.892 5.002 4.120 -0.018 0.000 0.320 442 V C -0.661 175.532 176.094 0.166 0.000 1.093 442 V CA -0.734 61.711 62.300 0.240 0.000 1.016 442 V CB 2.139 34.093 31.823 0.218 0.000 1.096 442 V HN 0.646 nan 8.190 nan 0.000 0.452 443 D N -0.385 120.104 120.400 0.147 0.000 2.898 443 D HA 0.551 5.180 4.640 -0.018 0.000 0.254 443 D C -0.783 175.576 176.300 0.098 0.000 1.107 443 D CA 0.515 54.586 54.000 0.118 0.000 0.729 443 D CB 1.079 41.941 40.800 0.103 0.000 1.734 443 D HN 1.355 nan 8.370 nan 0.000 0.452 444 G N 0.597 109.453 108.800 0.094 0.000 2.659 444 G HA2 0.754 4.703 3.960 -0.018 0.000 0.291 444 G HA3 0.754 4.703 3.960 -0.018 0.000 0.291 444 G C -1.023 173.923 174.900 0.077 0.000 1.379 444 G CA -0.002 45.143 45.100 0.074 0.000 1.254 444 G HN 0.654 nan 8.290 nan 0.000 0.590 445 A N 1.063 123.922 122.820 0.064 0.000 2.452 445 A HA 1.112 5.421 4.320 -0.018 0.000 0.285 445 A C 0.245 177.856 177.584 0.046 0.000 1.209 445 A CA -0.174 51.901 52.037 0.062 0.000 0.940 445 A CB 1.622 20.663 19.000 0.068 0.000 1.440 445 A HN 2.489 nan 8.150 nan 0.000 0.480 446 A N -0.407 122.436 122.820 0.039 0.000 2.605 446 A HA 0.567 4.876 4.320 -0.018 0.000 0.294 446 A C -1.245 176.353 177.584 0.024 0.000 1.062 446 A CA -0.650 51.404 52.037 0.028 0.000 0.682 446 A CB 0.745 19.760 19.000 0.026 0.000 1.278 446 A HN 0.729 nan 8.150 nan 0.000 0.410 447 N N 0.472 119.184 118.700 0.019 0.000 2.405 447 N HA 0.110 4.840 4.740 -0.018 0.000 0.260 447 N C 1.008 176.525 175.510 0.011 0.000 1.152 447 N CA -0.060 52.999 53.050 0.015 0.000 0.948 447 N CB 0.874 39.369 38.487 0.013 0.000 1.111 447 N HN 0.679 nan 8.380 nan 0.000 0.485 448 R N 2.381 122.887 120.500 0.009 0.000 2.139 448 R HA -0.210 4.119 4.340 -0.018 0.000 0.243 448 R C 1.361 177.663 176.300 0.004 0.000 1.145 448 R CA 1.770 57.872 56.100 0.004 0.000 0.976 448 R CB 0.114 30.415 30.300 0.002 0.000 0.866 448 R HN 0.679 nan 8.270 nan 0.000 0.449 449 E N -1.150 119.054 120.200 0.006 0.000 2.023 449 E HA -0.084 4.255 4.350 -0.018 0.000 0.195 449 E C 1.618 178.221 176.600 0.006 0.000 0.964 449 E CA 1.789 58.192 56.400 0.005 0.000 0.845 449 E CB -0.395 29.309 29.700 0.006 0.000 0.813 449 E HN 0.229 nan 8.360 nan 0.000 0.476 450 T N -0.573 113.985 114.554 0.007 0.000 2.969 450 T HA -0.199 4.140 4.350 -0.018 0.000 0.271 450 T C 0.399 175.104 174.700 0.008 0.000 1.127 450 T CA 1.161 63.265 62.100 0.007 0.000 1.102 450 T CB -0.627 68.246 68.868 0.008 0.000 0.855 450 T HN 0.356 nan 8.240 nan 0.000 0.536 451 K N 0.636 121.041 120.400 0.008 0.000 3.257 451 K HA -0.123 4.186 4.320 -0.018 0.000 0.270 451 K C -0.781 175.825 176.600 0.011 0.000 0.984 451 K CA 0.310 56.602 56.287 0.009 0.000 0.739 451 K CB -1.872 30.632 32.500 0.007 0.000 1.351 451 K HN 0.566 nan 8.250 nan 0.000 0.463 452 L N 0.144 121.375 121.223 0.012 0.000 2.409 452 L HA 0.605 4.934 4.340 -0.018 0.000 0.272 452 L C 0.610 177.490 176.870 0.016 0.000 0.980 452 L CA -0.671 54.177 54.840 0.013 0.000 0.826 452 L CB 2.121 44.187 42.059 0.011 0.000 1.268 452 L HN 0.299 nan 8.230 nan 0.000 0.407 453 G N 2.329 111.140 108.800 0.018 0.000 3.022 453 G HA2 0.807 4.757 3.960 -0.018 0.000 0.284 453 G HA3 0.807 4.757 3.960 -0.018 0.000 0.284 453 G C -1.697 173.215 174.900 0.020 0.000 1.375 453 G CA -0.576 44.537 45.100 0.022 0.000 0.902 453 G HN 0.448 nan 8.290 nan 0.000 0.538 454 K N -0.828 119.586 120.400 0.022 0.000 2.561 454 K HA 0.634 4.943 4.320 -0.018 0.000 0.254 454 K C -0.876 175.736 176.600 0.019 0.000 0.942 454 K CA -0.606 55.690 56.287 0.014 0.000 0.818 454 K CB 2.462 34.965 32.500 0.006 0.000 1.306 454 K HN 0.772 nan 8.250 nan 0.000 0.435 455 A N 1.522 124.350 122.820 0.014 0.000 2.320 455 A HA 0.966 5.275 4.320 -0.018 0.000 0.334 455 A C -0.143 177.425 177.584 -0.027 0.000 1.147 455 A CA -0.123 51.927 52.037 0.021 0.000 0.820 455 A CB 1.503 20.531 19.000 0.046 0.000 1.218 455 A HN 0.830 nan 8.150 nan 0.000 0.482 456 G N -0.996 107.793 108.800 -0.019 0.000 2.578 456 G HA2 0.688 4.637 3.960 -0.018 0.000 0.302 456 G HA3 0.688 4.637 3.960 -0.018 0.000 0.302 456 G C -1.039 173.875 174.900 0.024 0.000 1.243 456 G CA 0.218 45.246 45.100 -0.120 0.000 0.843 456 G HN 1.757 nan 8.290 nan 0.000 0.486 457 Y N -3.833 116.532 120.300 0.109 0.000 2.895 457 Y HA 0.751 5.290 4.550 -0.018 0.000 0.339 457 Y C -1.713 174.232 175.900 0.076 0.000 1.363 457 Y CA -1.541 56.643 58.100 0.140 0.000 1.085 457 Y CB 1.624 40.243 38.460 0.265 0.000 1.500 457 Y HN 0.823 nan 8.280 nan 0.000 0.442 458 V N 1.545 121.681 119.914 0.370 0.000 2.809 458 V HA 0.427 4.536 4.120 -0.018 0.000 0.290 458 V C -0.643 175.402 176.094 -0.082 0.000 1.305 458 V CA 0.033 62.396 62.300 0.105 0.000 0.939 458 V CB 2.064 33.913 31.823 0.044 0.000 1.081 458 V HN 1.113 nan 8.190 nan 0.000 0.439 459 T N 0.683 115.064 114.554 -0.287 0.000 2.949 459 T HA 0.376 4.715 4.350 -0.018 0.000 0.287 459 T C 1.255 175.820 174.700 -0.225 0.000 1.034 459 T CA -0.159 61.728 62.100 -0.355 0.000 1.018 459 T CB 1.502 69.893 68.868 -0.795 0.000 1.135 459 T HN 0.682 nan 8.240 nan 0.000 0.532 460 N N 1.318 119.927 118.700 -0.151 0.000 2.069 460 N HA -0.216 4.514 4.740 -0.018 0.000 0.191 460 N C 1.269 176.708 175.510 -0.120 0.000 1.031 460 N CA 1.137 54.125 53.050 -0.104 0.000 0.852 460 N CB -0.365 38.099 38.487 -0.039 0.000 1.018 460 N HN 0.624 nan 8.380 nan 0.000 0.423 461 K N 0.210 120.522 120.400 -0.145 0.000 2.585 461 K HA -0.014 4.296 4.320 -0.018 0.000 0.194 461 K C 0.806 177.338 176.600 -0.115 0.000 1.037 461 K CA 0.610 56.826 56.287 -0.118 0.000 0.964 461 K CB -0.267 32.160 32.500 -0.121 0.000 0.787 461 K HN 0.579 nan 8.250 nan 0.000 0.488 462 G N 1.771 110.488 108.800 -0.138 0.000 2.132 462 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.234 462 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.234 462 G C -0.218 174.629 174.900 -0.088 0.000 0.989 462 G CA -0.236 44.801 45.100 -0.105 0.000 0.676 462 G HN 0.254 nan 8.290 nan 0.000 0.522 463 R N 0.143 120.559 120.500 -0.140 0.000 2.410 463 R HA 0.550 4.880 4.340 -0.018 0.000 0.288 463 R C 0.148 176.466 176.300 0.031 0.000 1.051 463 R CA 0.025 56.081 56.100 -0.072 0.000 1.021 463 R CB 0.604 30.817 30.300 -0.144 0.000 1.032 463 R HN 0.516 nan 8.270 nan 0.000 0.481 464 Q N 1.732 121.661 119.800 0.215 0.000 2.359 464 Q HA 0.437 4.767 4.340 -0.018 0.000 0.274 464 Q C -1.234 174.944 176.000 0.296 0.000 1.074 464 Q CA -0.921 55.091 55.803 0.348 0.000 0.810 464 Q CB 3.398 32.219 28.738 0.138 0.000 1.342 464 Q HN 0.337 nan 8.270 nan 0.000 0.427 465 K N 1.154 121.551 120.400 -0.003 0.000 2.542 465 K HA 0.563 4.872 4.320 -0.018 0.000 0.259 465 K C -1.930 174.465 176.600 -0.343 0.000 0.932 465 K CA -0.578 55.539 56.287 -0.282 0.000 0.820 465 K CB 2.190 34.405 32.500 -0.474 0.000 1.345 465 K HN 0.466 nan 8.250 nan 0.000 0.432 466 V N 3.709 123.519 119.914 -0.174 0.000 2.419 466 V HA 0.282 4.391 4.120 -0.018 0.000 0.287 466 V C -0.687 175.358 176.094 -0.082 0.000 1.017 466 V CA -0.904 61.326 62.300 -0.117 0.000 0.844 466 V CB 1.568 33.358 31.823 -0.056 0.000 1.011 466 V HN 0.518 nan 8.190 nan 0.000 0.429 467 V N 8.185 128.050 119.914 -0.080 0.000 2.364 467 V HA 0.374 4.484 4.120 -0.018 0.000 0.272 467 V C -1.872 174.213 176.094 -0.015 0.000 1.036 467 V CA -1.731 60.545 62.300 -0.040 0.000 0.880 467 V CB 2.074 33.879 31.823 -0.030 0.000 0.991 467 V HN 0.684 nan 8.190 nan 0.000 0.460 468 P HA 0.246 nan 4.420 nan 0.000 0.271 468 P C -0.952 176.353 177.300 0.010 0.000 1.220 468 P CA 0.036 63.137 63.100 0.002 0.000 0.768 468 P CB 1.094 32.795 31.700 0.001 0.000 0.848 469 L N 2.790 124.021 121.223 0.014 0.000 2.319 469 L HA 0.644 4.973 4.340 -0.018 0.000 0.267 469 L C 0.558 177.437 176.870 0.015 0.000 1.011 469 L CA -0.531 54.320 54.840 0.018 0.000 0.818 469 L CB 2.208 44.282 42.059 0.025 0.000 1.316 469 L HN 0.323 nan 8.230 nan 0.000 0.432 470 T N -0.229 114.334 114.554 0.015 0.000 2.903 470 T HA 0.228 4.568 4.350 -0.018 0.000 0.299 470 T C -0.117 174.590 174.700 0.012 0.000 1.093 470 T CA -0.522 61.586 62.100 0.012 0.000 1.002 470 T CB 1.525 70.400 68.868 0.010 0.000 1.127 470 T HN 0.691 nan 8.240 nan 0.000 0.488 471 N N 0.917 119.623 118.700 0.011 0.000 2.714 471 N HA -0.185 4.544 4.740 -0.018 0.000 0.252 471 N C -0.598 174.919 175.510 0.012 0.000 1.014 471 N CA 1.277 54.333 53.050 0.010 0.000 0.735 471 N CB -0.771 37.721 38.487 0.009 0.000 0.924 471 N HN 0.699 nan 8.380 nan 0.000 0.540 472 T N -1.027 113.536 114.554 0.014 0.000 2.932 472 T HA 0.677 5.016 4.350 -0.018 0.000 0.289 472 T C 0.666 175.375 174.700 0.015 0.000 1.039 472 T CA 0.113 62.224 62.100 0.018 0.000 1.024 472 T CB 1.020 69.902 68.868 0.024 0.000 1.090 472 T HN 0.381 nan 8.240 nan 0.000 0.496 473 T N 0.968 115.531 114.554 0.015 0.000 2.833 473 T HA 0.325 4.664 4.350 -0.018 0.000 0.292 473 T C 1.133 175.838 174.700 0.007 0.000 1.031 473 T CA -0.087 62.014 62.100 0.003 0.000 0.937 473 T CB 0.298 69.162 68.868 -0.007 0.000 1.256 473 T HN 0.632 nan 8.240 nan 0.000 0.551 474 N N -0.702 117.992 118.700 -0.010 0.000 2.336 474 N HA 0.011 4.740 4.740 -0.018 0.000 0.177 474 N C 2.175 177.692 175.510 0.012 0.000 1.018 474 N CA 0.210 53.262 53.050 0.003 0.000 0.878 474 N CB 0.032 38.513 38.487 -0.010 0.000 0.997 474 N HN 0.609 nan 8.380 nan 0.000 0.433 475 Q N 0.028 119.800 119.800 -0.048 0.000 2.291 475 Q HA -0.107 4.222 4.340 -0.018 0.000 0.205 475 Q C 1.491 177.578 176.000 0.146 0.000 0.970 475 Q CA 0.884 56.667 55.803 -0.032 0.000 0.876 475 Q CB 0.158 28.661 28.738 -0.392 0.000 0.935 475 Q HN 0.102 nan 8.270 nan 0.000 0.455 476 K N 0.335 120.787 120.400 0.087 0.000 2.076 476 K HA -0.073 4.236 4.320 -0.018 0.000 0.204 476 K C 2.083 178.741 176.600 0.095 0.000 1.051 476 K CA 1.621 57.966 56.287 0.097 0.000 0.949 476 K CB -0.180 32.355 32.500 0.058 0.000 0.726 476 K HN 0.308 nan 8.250 nan 0.000 0.443 477 T N -1.970 112.632 114.554 0.081 0.000 3.023 477 T HA -0.015 4.324 4.350 -0.018 0.000 0.266 477 T C 1.675 176.438 174.700 0.106 0.000 1.093 477 T CA 0.773 62.921 62.100 0.080 0.000 1.129 477 T CB -0.089 68.816 68.868 0.062 0.000 0.899 477 T HN 0.058 nan 8.240 nan 0.000 0.491 478 E N 1.250 121.529 120.200 0.132 0.000 2.072 478 E HA 0.096 4.435 4.350 -0.018 0.000 0.191 478 E C 1.830 178.527 176.600 0.162 0.000 0.985 478 E CA 0.846 57.346 56.400 0.167 0.000 0.801 478 E CB -0.414 29.426 29.700 0.234 0.000 0.750 478 E HN 0.520 nan 8.360 nan 0.000 0.452 479 L N -0.123 121.199 121.223 0.166 0.000 2.477 479 L HA 0.026 4.355 4.340 -0.018 0.000 0.220 479 L C 2.012 178.960 176.870 0.130 0.000 1.106 479 L CA 0.149 55.062 54.840 0.121 0.000 0.851 479 L CB 0.053 42.172 42.059 0.099 0.000 0.994 479 L HN 0.111 nan 8.230 nan 0.000 0.462 480 Q N 0.562 120.439 119.800 0.128 0.000 2.167 480 Q HA -0.105 4.224 4.340 -0.018 0.000 0.202 480 Q C 2.170 178.265 176.000 0.157 0.000 0.970 480 Q CA 1.784 57.673 55.803 0.144 0.000 0.855 480 Q CB -0.050 28.750 28.738 0.103 0.000 0.911 480 Q HN 0.446 nan 8.270 nan 0.000 0.438 481 A N 0.007 122.902 122.820 0.125 0.000 1.854 481 A HA -0.090 4.220 4.320 -0.018 0.000 0.214 481 A C 2.095 179.749 177.584 0.117 0.000 1.192 481 A CA 1.230 53.336 52.037 0.115 0.000 0.611 481 A CB -0.698 18.374 19.000 0.121 0.000 0.832 481 A HN 0.414 nan 8.150 nan 0.000 0.442 482 I N -1.641 118.994 120.570 0.108 0.000 2.208 482 I HA -0.296 3.863 4.170 -0.018 0.000 0.245 482 I C 2.510 178.660 176.117 0.055 0.000 1.097 482 I CA 1.963 63.304 61.300 0.069 0.000 1.363 482 I CB -0.423 37.608 38.000 0.052 0.000 1.051 482 I HN 0.557 nan 8.210 nan 0.000 0.413 483 Y N 1.184 121.477 120.300 -0.012 0.000 2.274 483 Y HA -0.242 4.297 4.550 -0.018 0.000 0.290 483 Y C 2.214 178.102 175.900 -0.020 0.000 1.145 483 Y CA 1.313 59.397 58.100 -0.027 0.000 1.203 483 Y CB -0.165 38.285 38.460 -0.016 0.000 0.984 483 Y HN 0.071 nan 8.280 nan 0.000 0.533 484 L N 0.359 121.530 121.223 -0.086 0.000 2.072 484 L HA 0.020 4.349 4.340 -0.018 0.000 0.205 484 L C 2.434 179.247 176.870 -0.096 0.000 1.079 484 L CA 2.006 56.769 54.840 -0.128 0.000 0.752 484 L CB -1.379 40.672 42.059 -0.014 0.000 0.906 484 L HN 0.220 nan 8.230 nan 0.000 0.436 485 A N -0.402 122.394 122.820 -0.041 0.000 1.877 485 A HA -0.165 4.144 4.320 -0.018 0.000 0.216 485 A C 2.235 179.509 177.584 -0.517 0.000 1.186 485 A CA 1.874 53.751 52.037 -0.267 0.000 0.620 485 A CB -0.938 17.951 19.000 -0.185 0.000 0.822 485 A HN 0.468 nan 8.150 nan 0.000 0.443 486 L N -0.727 120.286 121.223 -0.350 0.000 2.129 486 L HA -0.302 4.028 4.340 -0.018 0.000 0.212 486 L C 2.869 179.532 176.870 -0.344 0.000 1.087 486 L CA 1.695 56.342 54.840 -0.322 0.000 0.757 486 L CB -0.760 41.162 42.059 -0.229 0.000 0.896 486 L HN 0.560 nan 8.230 nan 0.000 0.434 487 Q N -0.167 119.389 119.800 -0.407 0.000 1.941 487 Q HA -0.187 4.142 4.340 -0.018 0.000 0.201 487 Q C 1.920 177.811 176.000 -0.182 0.000 0.982 487 Q CA 1.524 57.134 55.803 -0.322 0.000 0.839 487 Q CB -0.139 28.378 28.738 -0.369 0.000 0.904 487 Q HN 0.455 nan 8.270 nan 0.000 0.427 488 D N 1.023 121.360 120.400 -0.105 0.000 2.221 488 D HA -0.092 4.537 4.640 -0.018 0.000 0.204 488 D C 0.975 177.250 176.300 -0.042 0.000 0.982 488 D CA 0.857 54.881 54.000 0.039 0.000 0.857 488 D CB -0.042 40.993 40.800 0.391 0.000 0.934 488 D HN 0.209 nan 8.370 nan 0.000 0.475 489 S N -0.321 115.148 115.700 -0.384 0.000 2.624 489 S HA 0.403 4.862 4.470 -0.018 0.000 0.263 489 S C 0.795 175.340 174.600 -0.091 0.000 1.287 489 S CA -0.380 57.630 58.200 -0.317 0.000 0.990 489 S CB 1.869 64.643 63.200 -0.710 0.000 0.950 489 S HN 0.093 nan 8.310 nan 0.000 0.561 490 G N -0.295 108.507 108.800 0.004 0.000 2.624 490 G HA2 0.368 4.318 3.960 -0.018 0.000 0.217 490 G HA3 0.368 4.318 3.960 -0.018 0.000 0.217 490 G C 0.635 175.531 174.900 -0.006 0.000 1.506 490 G CA -0.650 44.458 45.100 0.013 0.000 1.072 490 G HN 0.678 nan 8.290 nan 0.000 0.568 491 L N -0.324 120.906 121.223 0.012 0.000 2.376 491 L HA 0.196 4.525 4.340 -0.018 0.000 0.219 491 L C 0.501 177.383 176.870 0.021 0.000 1.133 491 L CA 0.944 55.792 54.840 0.013 0.000 0.816 491 L CB -0.156 41.915 42.059 0.019 0.000 0.933 491 L HN 0.425 nan 8.230 nan 0.000 0.449 492 E N -1.267 118.951 120.200 0.029 0.000 2.304 492 E HA 0.549 4.888 4.350 -0.018 0.000 0.277 492 E C -1.409 175.223 176.600 0.053 0.000 0.898 492 E CA -0.303 56.121 56.400 0.042 0.000 0.764 492 E CB 3.172 32.899 29.700 0.045 0.000 1.216 492 E HN -0.221 nan 8.360 nan 0.000 0.419 493 V N 2.305 122.256 119.914 0.061 0.000 3.216 493 V HA 0.477 4.586 4.120 -0.018 0.000 0.302 493 V C -1.810 174.359 176.094 0.125 0.000 1.286 493 V CA -0.730 61.624 62.300 0.089 0.000 1.048 493 V CB 2.556 34.396 31.823 0.028 0.000 1.081 493 V HN 0.724 nan 8.190 nan 0.000 0.442 494 N N 4.486 123.285 118.700 0.165 0.000 2.372 494 N HA 0.588 5.317 4.740 -0.018 0.000 0.285 494 N C -1.211 174.373 175.510 0.123 0.000 1.008 494 N CA -0.264 52.907 53.050 0.201 0.000 0.880 494 N CB 2.498 41.128 38.487 0.238 0.000 1.239 494 N HN 0.518 nan 8.380 nan 0.000 0.484 495 I N 1.379 121.969 120.570 0.035 0.000 2.474 495 I HA 0.342 4.501 4.170 -0.018 0.000 0.294 495 I C -0.386 175.665 176.117 -0.110 0.000 1.005 495 I CA -1.083 60.213 61.300 -0.006 0.000 1.113 495 I CB 2.315 40.312 38.000 -0.005 0.000 1.289 495 I HN 0.050 nan 8.210 nan 0.000 0.436 496 V N 5.041 124.851 119.914 -0.173 0.000 2.357 496 V HA 0.425 4.534 4.120 -0.018 0.000 0.284 496 V C -0.110 175.915 176.094 -0.114 0.000 1.018 496 V CA -0.249 61.899 62.300 -0.254 0.000 0.841 496 V CB 1.714 33.168 31.823 -0.615 0.000 0.991 496 V HN 0.773 nan 8.190 nan 0.000 0.437 497 T N 3.011 117.525 114.554 -0.066 0.000 2.885 497 T HA 0.327 4.666 4.350 -0.018 0.000 0.285 497 T C 0.542 175.219 174.700 -0.038 0.000 1.019 497 T CA -0.470 61.645 62.100 0.024 0.000 1.010 497 T CB 1.721 70.659 68.868 0.117 0.000 1.022 497 T HN 0.828 nan 8.240 nan 0.000 0.466 498 D N -0.128 120.296 120.400 0.041 0.000 2.349 498 D HA -0.003 4.627 4.640 -0.018 0.000 0.214 498 D C 0.671 177.196 176.300 0.375 0.000 1.063 498 D CA -0.112 53.907 54.000 0.031 0.000 0.847 498 D CB 0.237 41.089 40.800 0.086 0.000 0.933 498 D HN 0.337 nan 8.370 nan 0.000 0.513 499 S N 0.790 116.720 115.700 0.384 0.000 2.400 499 S HA 0.055 4.514 4.470 -0.018 0.000 0.295 499 S C 1.217 176.024 174.600 0.345 0.000 1.113 499 S CA -0.503 57.919 58.200 0.370 0.000 1.064 499 S CB 1.035 64.394 63.200 0.265 0.000 0.990 499 S HN -0.033 nan 8.310 nan 0.000 0.502 500 Q N 3.707 123.629 119.800 0.204 0.000 2.045 500 Q HA -0.179 4.150 4.340 -0.018 0.000 0.206 500 Q C 1.402 177.395 176.000 -0.012 0.000 0.991 500 Q CA 2.057 57.770 55.803 -0.150 0.000 0.851 500 Q CB -0.703 27.919 28.738 -0.193 0.000 0.911 500 Q HN 0.993 nan 8.270 nan 0.000 0.418 501 Y N 0.918 121.195 120.300 -0.039 0.000 2.014 501 Y HA -0.335 4.204 4.550 -0.018 0.000 0.270 501 Y C 2.258 178.148 175.900 -0.017 0.000 1.145 501 Y CA 2.286 60.370 58.100 -0.026 0.000 1.106 501 Y CB -0.900 37.561 38.460 0.002 0.000 0.968 501 Y HN 0.126 nan 8.280 nan 0.000 0.484 502 A N 0.657 123.451 122.820 -0.043 0.000 1.881 502 A HA -0.316 3.993 4.320 -0.018 0.000 0.219 502 A C 2.296 179.785 177.584 -0.159 0.000 1.215 502 A CA 2.397 54.336 52.037 -0.163 0.000 0.648 502 A CB -1.644 17.389 19.000 0.055 0.000 0.832 502 A HN 0.674 nan 8.150 nan 0.000 0.455 503 L N -0.335 120.864 121.223 -0.039 0.000 1.941 503 L HA -0.135 4.195 4.340 -0.018 0.000 0.224 503 L C 2.581 179.404 176.870 -0.078 0.000 1.081 503 L CA 2.921 57.743 54.840 -0.031 0.000 0.784 503 L CB -1.250 40.814 42.059 0.009 0.000 0.894 503 L HN 0.386 nan 8.230 nan 0.000 0.436 504 G N -0.310 108.426 108.800 -0.108 0.000 2.556 504 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.220 504 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.220 504 G C 1.654 176.501 174.900 -0.089 0.000 1.156 504 G CA 1.540 46.586 45.100 -0.090 0.000 0.766 504 G HN 0.540 nan 8.290 nan 0.000 0.583 505 I N 0.529 120.954 120.570 -0.242 0.000 2.151 505 I HA -0.209 3.950 4.170 -0.018 0.000 0.243 505 I C 2.734 178.785 176.117 -0.109 0.000 1.080 505 I CA 1.225 62.333 61.300 -0.320 0.000 1.339 505 I CB -0.193 37.425 38.000 -0.638 0.000 1.039 505 I HN 0.228 nan 8.210 nan 0.000 0.409 506 I N -0.206 120.326 120.570 -0.063 0.000 2.233 506 I HA -0.265 3.895 4.170 -0.018 0.000 0.243 506 I C 2.244 178.480 176.117 0.197 0.000 1.093 506 I CA 0.941 62.295 61.300 0.090 0.000 1.380 506 I CB -0.393 37.629 38.000 0.036 0.000 1.067 506 I HN 0.223 nan 8.210 nan 0.000 0.413 507 Q N 1.342 121.205 119.800 0.105 0.000 2.518 507 Q HA -0.000 4.329 4.340 -0.018 0.000 0.217 507 Q C 1.359 177.447 176.000 0.147 0.000 0.974 507 Q CA 0.690 56.559 55.803 0.111 0.000 0.971 507 Q CB 0.083 28.853 28.738 0.054 0.000 0.988 507 Q HN 0.511 nan 8.270 nan 0.000 0.536 508 A N -0.693 122.232 122.820 0.174 0.000 2.288 508 A HA 0.078 4.388 4.320 -0.018 0.000 0.216 508 A C 0.353 178.060 177.584 0.205 0.000 1.199 508 A CA 0.072 52.248 52.037 0.231 0.000 0.891 508 A CB 0.233 19.367 19.000 0.222 0.000 0.923 508 A HN 0.507 nan 8.150 nan 0.000 0.500 509 Q N -0.647 119.257 119.800 0.172 0.000 2.435 509 Q HA -0.135 4.195 4.340 -0.018 0.000 0.286 509 Q C -2.120 173.964 176.000 0.141 0.000 1.229 509 Q CA 0.587 56.346 55.803 -0.073 0.000 0.884 509 Q CB -1.664 26.874 28.738 -0.333 0.000 1.245 509 Q HN 0.604 nan 8.270 nan 0.000 0.488 510 P HA 0.039 nan 4.420 nan 0.000 0.273 510 P C -0.414 177.075 177.300 0.314 0.000 1.428 510 P CA 0.237 63.500 63.100 0.272 0.000 0.995 510 P CB 0.690 32.555 31.700 0.276 0.000 1.286 511 D N 3.414 123.993 120.400 0.298 0.000 2.387 511 D HA 0.121 4.751 4.640 -0.018 0.000 0.251 511 D C 0.643 177.082 176.300 0.231 0.000 1.141 511 D CA -0.176 54.011 54.000 0.312 0.000 0.987 511 D CB 0.747 41.779 40.800 0.387 0.000 1.116 511 D HN 0.004 nan 8.370 nan 0.000 0.491 512 K N -0.377 120.137 120.400 0.190 0.000 3.467 512 K HA -0.156 4.153 4.320 -0.018 0.000 0.309 512 K C -0.213 176.457 176.600 0.117 0.000 1.350 512 K CA 0.807 57.179 56.287 0.142 0.000 0.934 512 K CB -1.803 30.790 32.500 0.156 0.000 1.312 512 K HN 0.308 nan 8.250 nan 0.000 0.461 513 S N -0.198 115.578 115.700 0.127 0.000 2.596 513 S HA 0.142 4.601 4.470 -0.018 0.000 0.260 513 S C 1.439 176.077 174.600 0.062 0.000 1.336 513 S CA 0.451 58.716 58.200 0.107 0.000 0.993 513 S CB 0.712 64.011 63.200 0.165 0.000 0.923 513 S HN 0.353 nan 8.310 nan 0.000 0.567 514 E N 0.895 121.119 120.200 0.041 0.000 2.079 514 E HA 0.132 4.471 4.350 -0.018 0.000 0.191 514 E C 0.656 177.269 176.600 0.022 0.000 0.961 514 E CA 0.305 56.718 56.400 0.023 0.000 0.823 514 E CB -0.652 29.053 29.700 0.010 0.000 0.789 514 E HN 0.387 nan 8.360 nan 0.000 0.459 515 S N 2.420 118.142 115.700 0.037 0.000 3.184 515 S HA -0.109 4.350 4.470 -0.018 0.000 0.376 515 S C 1.280 175.885 174.600 0.010 0.000 1.163 515 S CA 0.187 58.411 58.200 0.040 0.000 1.314 515 S CB -0.015 63.242 63.200 0.096 0.000 0.962 515 S HN 0.407 nan 8.310 nan 0.000 0.543 516 E N 4.904 125.093 120.200 -0.018 0.000 2.136 516 E HA -0.267 4.072 4.350 -0.018 0.000 0.208 516 E C 1.801 178.335 176.600 -0.110 0.000 1.035 516 E CA 1.516 57.883 56.400 -0.056 0.000 0.838 516 E CB -0.813 28.850 29.700 -0.061 0.000 0.748 516 E HN 0.639 nan 8.360 nan 0.000 0.459 517 L N 1.251 122.409 121.223 -0.109 0.000 1.990 517 L HA -0.179 4.151 4.340 -0.018 0.000 0.213 517 L C 2.668 179.447 176.870 -0.151 0.000 1.072 517 L CA 1.653 56.386 54.840 -0.178 0.000 0.755 517 L CB -0.723 41.286 42.059 -0.084 0.000 0.889 517 L HN 0.060 nan 8.230 nan 0.000 0.432 518 V N 0.315 120.202 119.914 -0.044 0.000 2.233 518 V HA -0.361 3.749 4.120 -0.018 0.000 0.247 518 V C 2.243 178.317 176.094 -0.034 0.000 1.050 518 V CA 2.288 64.579 62.300 -0.015 0.000 1.010 518 V CB -1.143 30.724 31.823 0.074 0.000 0.637 518 V HN 0.549 nan 8.190 nan 0.000 0.444 519 N N 0.017 118.705 118.700 -0.020 0.000 2.184 519 N HA -0.245 4.484 4.740 -0.018 0.000 0.190 519 N C 1.825 177.304 175.510 -0.050 0.000 1.011 519 N CA 1.560 54.597 53.050 -0.021 0.000 0.867 519 N CB -0.303 38.176 38.487 -0.014 0.000 0.993 519 N HN 0.623 nan 8.380 nan 0.000 0.433 520 Q N 0.198 119.926 119.800 -0.119 0.000 2.046 520 Q HA 0.008 4.338 4.340 -0.018 0.000 0.200 520 Q C 2.022 178.063 176.000 0.068 0.000 0.975 520 Q CA 0.877 56.606 55.803 -0.123 0.000 0.836 520 Q CB -0.080 28.306 28.738 -0.587 0.000 0.896 520 Q HN 0.415 nan 8.270 nan 0.000 0.428 521 I N 0.684 121.271 120.570 0.028 0.000 2.127 521 I HA -0.320 3.839 4.170 -0.018 0.000 0.241 521 I C 2.199 178.278 176.117 -0.064 0.000 1.075 521 I CA 1.305 62.668 61.300 0.104 0.000 1.334 521 I CB -0.217 37.796 38.000 0.021 0.000 1.040 521 I HN 0.235 nan 8.210 nan 0.000 0.405 522 I N 0.277 120.777 120.570 -0.117 0.000 2.208 522 I HA -0.307 3.852 4.170 -0.018 0.000 0.245 522 I C 2.533 178.585 176.117 -0.109 0.000 1.097 522 I CA 1.351 62.532 61.300 -0.198 0.000 1.363 522 I CB -0.379 37.596 38.000 -0.042 0.000 1.051 522 I HN 0.257 nan 8.210 nan 0.000 0.413 523 E N 0.803 120.980 120.200 -0.039 0.000 2.051 523 E HA -0.230 4.109 4.350 -0.018 0.000 0.192 523 E C 2.226 178.821 176.600 -0.009 0.000 0.991 523 E CA 1.364 57.752 56.400 -0.019 0.000 0.799 523 E CB -0.057 29.643 29.700 0.000 0.000 0.748 523 E HN 0.301 nan 8.360 nan 0.000 0.449 524 Q N -0.158 119.653 119.800 0.018 0.000 2.226 524 Q HA -0.105 4.224 4.340 -0.018 0.000 0.204 524 Q C 2.356 178.330 176.000 -0.043 0.000 0.975 524 Q CA 0.868 56.670 55.803 -0.002 0.000 0.866 524 Q CB -0.114 28.631 28.738 0.012 0.000 0.915 524 Q HN 0.401 nan 8.270 nan 0.000 0.440 525 L N -0.109 121.058 121.223 -0.094 0.000 2.005 525 L HA -0.194 4.136 4.340 -0.018 0.000 0.207 525 L C 2.403 179.282 176.870 0.015 0.000 1.072 525 L CA 0.892 55.667 54.840 -0.108 0.000 0.744 525 L CB -0.605 41.214 42.059 -0.400 0.000 0.895 525 L HN 0.173 nan 8.230 nan 0.000 0.433 526 I N 0.078 120.670 120.570 0.037 0.000 2.091 526 I HA -0.393 3.766 4.170 -0.018 0.000 0.240 526 I C 2.640 178.798 176.117 0.068 0.000 1.046 526 I CA 1.493 62.852 61.300 0.098 0.000 1.306 526 I CB -0.482 37.542 38.000 0.040 0.000 1.018 526 I HN 0.277 nan 8.210 nan 0.000 0.404 527 K N 0.856 121.272 120.400 0.026 0.000 2.103 527 K HA -0.079 4.230 4.320 -0.018 0.000 0.207 527 K C 0.798 177.413 176.600 0.025 0.000 1.048 527 K CA 1.005 57.303 56.287 0.018 0.000 0.930 527 K CB -0.587 31.912 32.500 -0.001 0.000 0.716 527 K HN 0.266 nan 8.250 nan 0.000 0.444 528 K N 1.664 122.077 120.400 0.022 0.000 2.380 528 K HA 0.016 4.326 4.320 -0.018 0.000 0.267 528 K C 1.312 177.943 176.600 0.053 0.000 0.990 528 K CA 0.314 56.616 56.287 0.025 0.000 0.946 528 K CB 0.637 33.146 32.500 0.014 0.000 0.937 528 K HN 0.150 nan 8.250 nan 0.000 0.491 529 E N 1.627 121.856 120.200 0.049 0.000 2.038 529 E HA -0.027 4.312 4.350 -0.018 0.000 0.190 529 E C -0.277 176.366 176.600 0.072 0.000 0.967 529 E CA 1.003 57.439 56.400 0.059 0.000 0.816 529 E CB 0.328 30.056 29.700 0.047 0.000 0.784 529 E HN 0.320 nan 8.360 nan 0.000 0.456 530 K N 0.846 121.286 120.400 0.066 0.000 2.426 530 K HA 0.467 4.776 4.320 -0.018 0.000 0.254 530 K C -1.442 175.212 176.600 0.089 0.000 0.936 530 K CA -0.404 55.931 56.287 0.080 0.000 0.801 530 K CB 2.964 35.503 32.500 0.065 0.000 1.139 530 K HN -0.128 nan 8.250 nan 0.000 0.424 531 V N 3.299 123.283 119.914 0.117 0.000 2.709 531 V HA 0.345 4.454 4.120 -0.018 0.000 0.308 531 V C -1.598 174.612 176.094 0.193 0.000 1.062 531 V CA -0.903 61.472 62.300 0.124 0.000 0.901 531 V CB 1.706 33.581 31.823 0.086 0.000 1.003 531 V HN 0.709 nan 8.190 nan 0.000 0.425 532 Y N 5.458 125.783 120.300 0.040 0.000 2.326 532 Y HA 0.736 5.275 4.550 -0.018 0.000 0.329 532 Y C -1.269 174.651 175.900 0.035 0.000 0.973 532 Y CA -0.975 57.149 58.100 0.040 0.000 1.162 532 Y CB 1.671 40.148 38.460 0.029 0.000 1.147 532 Y HN 0.573 nan 8.280 nan 0.000 0.456 533 L N 6.075 127.025 121.223 -0.456 0.000 2.295 533 L HA 0.881 5.210 4.340 -0.018 0.000 0.285 533 L C -0.766 175.745 176.870 -0.599 0.000 1.035 533 L CA -0.356 54.258 54.840 -0.375 0.000 0.806 533 L CB 1.105 43.075 42.059 -0.148 0.000 1.214 533 L HN 0.786 nan 8.230 nan 0.000 0.426 534 A N 4.314 126.899 122.820 -0.391 0.000 2.365 534 A HA 0.609 4.918 4.320 -0.018 0.000 0.318 534 A C -1.989 175.564 177.584 -0.052 0.000 1.091 534 A CA -0.511 51.366 52.037 -0.266 0.000 0.763 534 A CB 0.740 19.614 19.000 -0.209 0.000 1.248 534 A HN 0.760 nan 8.150 nan 0.000 0.442 535 W N 3.281 124.515 121.300 -0.110 0.000 2.475 535 W HA 0.564 5.213 4.660 -0.018 0.000 0.317 535 W C -0.798 175.710 176.519 -0.019 0.000 1.046 535 W CA -0.538 56.775 57.345 -0.053 0.000 1.215 535 W CB 1.714 31.149 29.460 -0.041 0.000 1.335 535 W HN 0.874 nan 8.180 nan 0.000 0.471 536 V N 5.125 124.297 119.914 -1.237 0.000 2.735 536 V HA 0.715 4.825 4.120 -0.018 0.000 0.310 536 V C -2.478 172.699 176.094 -1.528 0.000 1.061 536 V CA -3.000 58.618 62.300 -1.137 0.000 0.913 536 V CB 1.852 33.392 31.823 -0.472 0.000 1.005 536 V HN 0.521 nan 8.190 nan 0.000 0.428 537 P HA 0.262 nan 4.420 nan 0.000 0.266 537 P C 0.043 177.228 177.300 -0.191 0.000 1.215 537 P CA 0.526 63.329 63.100 -0.496 0.000 0.763 537 P CB 0.948 32.585 31.700 -0.105 0.000 0.806 538 A N 3.946 126.756 122.820 -0.018 0.000 2.332 538 A HA 0.274 4.583 4.320 -0.018 0.000 0.258 538 A C 0.304 178.099 177.584 0.351 0.000 1.087 538 A CA -0.069 52.071 52.037 0.172 0.000 0.802 538 A CB -0.746 18.464 19.000 0.350 0.000 1.042 538 A HN 0.730 nan 8.150 nan 0.000 0.489 539 H N -1.233 117.833 119.070 -0.008 0.000 2.899 539 H HA -0.086 4.459 4.556 -0.018 0.000 0.282 539 H C -0.311 175.016 175.328 -0.002 0.000 1.198 539 H CA 1.222 57.271 56.048 0.003 0.000 1.140 539 H CB -1.298 28.474 29.762 0.017 0.000 1.317 539 H HN 0.494 nan 8.280 nan 0.000 0.375 540 K N -0.004 120.440 120.400 0.075 0.000 3.045 540 K HA 0.436 4.745 4.320 -0.018 0.000 0.211 540 K C 1.319 177.924 176.600 0.008 0.000 1.141 540 K CA 0.397 56.707 56.287 0.037 0.000 1.036 540 K CB 0.614 33.127 32.500 0.023 0.000 0.851 540 K HN 0.526 nan 8.250 nan 0.000 0.462 541 G N 1.437 110.237 108.800 0.001 0.000 2.186 541 G HA2 -0.297 3.652 3.960 -0.018 0.000 0.266 541 G HA3 -0.297 3.652 3.960 -0.018 0.000 0.266 541 G C 0.238 175.128 174.900 -0.017 0.000 0.982 541 G CA 0.044 45.138 45.100 -0.011 0.000 0.670 541 G HN 0.358 nan 8.290 nan 0.000 0.533 542 I N 1.940 122.500 120.570 -0.017 0.000 2.849 542 I HA 0.237 4.397 4.170 -0.018 0.000 0.288 542 I C 1.992 178.094 176.117 -0.024 0.000 1.156 542 I CA 0.746 62.041 61.300 -0.008 0.000 1.394 542 I CB 0.071 38.078 38.000 0.012 0.000 1.462 542 I HN 0.162 nan 8.210 nan 0.000 0.587 543 G N 4.479 113.260 108.800 -0.032 0.000 2.601 543 G HA2 -0.150 3.799 3.960 -0.018 0.000 0.214 543 G HA3 -0.150 3.799 3.960 -0.018 0.000 0.214 543 G C 1.365 176.204 174.900 -0.102 0.000 1.132 543 G CA 0.828 45.895 45.100 -0.056 0.000 0.761 543 G HN 0.800 nan 8.290 nan 0.000 0.550 544 G N -0.161 108.575 108.800 -0.107 0.000 2.759 544 G HA2 0.006 3.955 3.960 -0.018 0.000 0.208 544 G HA3 0.006 3.955 3.960 -0.018 0.000 0.208 544 G C 1.298 176.012 174.900 -0.311 0.000 1.076 544 G CA 0.680 45.601 45.100 -0.298 0.000 0.789 544 G HN 0.479 nan 8.290 nan 0.000 0.546 545 N N 0.593 119.300 118.700 0.010 0.000 2.415 545 N HA -0.019 4.710 4.740 -0.018 0.000 0.174 545 N C 0.991 176.500 175.510 -0.001 0.000 1.048 545 N CA 0.347 53.464 53.050 0.112 0.000 0.895 545 N CB 0.094 38.642 38.487 0.101 0.000 1.036 545 N HN -0.061 nan 8.380 nan 0.000 0.449 546 E N 0.771 120.943 120.200 -0.046 0.000 2.352 546 E HA -0.033 4.306 4.350 -0.018 0.000 0.197 546 E C 0.353 176.907 176.600 -0.076 0.000 1.224 546 E CA 0.214 56.569 56.400 -0.075 0.000 1.118 546 E CB -0.015 29.644 29.700 -0.068 0.000 1.198 546 E HN 0.583 nan 8.360 nan 0.000 0.454 547 Q N -0.590 119.170 119.800 -0.066 0.000 2.490 547 Q HA 0.103 4.432 4.340 -0.018 0.000 0.190 547 Q C 2.192 178.175 176.000 -0.028 0.000 0.969 547 Q CA 0.159 55.924 55.803 -0.064 0.000 0.844 547 Q CB -0.752 27.925 28.738 -0.103 0.000 1.050 547 Q HN 0.119 nan 8.270 nan 0.000 0.601 548 V N 2.633 122.555 119.914 0.013 0.000 2.720 548 V HA -0.195 3.914 4.120 -0.018 0.000 0.256 548 V C 1.609 177.713 176.094 0.016 0.000 1.082 548 V CA 1.994 64.320 62.300 0.045 0.000 1.101 548 V CB -0.624 31.267 31.823 0.114 0.000 0.693 548 V HN 0.365 nan 8.190 nan 0.000 0.479 549 D N -0.176 120.213 120.400 -0.018 0.000 2.348 549 D HA -0.125 4.504 4.640 -0.018 0.000 0.216 549 D C 1.997 178.227 176.300 -0.117 0.000 0.970 549 D CA 0.810 54.758 54.000 -0.087 0.000 0.889 549 D CB 0.140 40.849 40.800 -0.152 0.000 0.912 549 D HN 0.422 nan 8.370 nan 0.000 0.524 550 K N -0.765 119.592 120.400 -0.071 0.000 2.474 550 K HA 0.215 4.524 4.320 -0.018 0.000 0.204 550 K C 1.483 178.066 176.600 -0.028 0.000 1.220 550 K CA -0.024 56.228 56.287 -0.058 0.000 0.966 550 K CB -0.297 32.167 32.500 -0.061 0.000 1.049 550 K HN 0.094 nan 8.250 nan 0.000 0.554 551 L N 0.470 121.683 121.223 -0.016 0.000 2.240 551 L HA 0.201 4.531 4.340 -0.018 0.000 0.211 551 L C -0.330 176.541 176.870 0.002 0.000 1.106 551 L CA 0.539 55.377 54.840 -0.004 0.000 0.793 551 L CB 0.416 42.480 42.059 0.007 0.000 0.927 551 L HN -0.032 nan 8.230 nan 0.000 0.446 552 V N 0.000 119.918 119.914 0.007 0.000 2.409 552 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 552 V CA 0.000 62.310 62.300 0.017 0.000 1.235 552 V CB 0.000 31.839 31.823 0.026 0.000 1.184 552 V HN 0.000 nan 8.190 nan 0.000 0.556