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 2iaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI CQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKX XXXXXXXXXX XYELHPDKWT 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 PLVKLWY 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 0.000 177.341 177.300 0.068 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 2 I N 0.621 121.252 120.570 0.103 0.000 2.337 2 I HA 0.463 4.633 4.170 0.000 0.000 0.285 2 I C 0.536 176.749 176.117 0.160 0.000 1.041 2 I CA 0.137 61.508 61.300 0.118 0.000 1.199 2 I CB 1.214 39.282 38.000 0.114 0.000 1.370 2 I HN 0.044 nan 8.210 nan 0.000 0.470 3 S N 7.549 123.323 115.700 0.123 0.000 3.334 3 S HA 0.432 4.902 4.470 0.000 0.000 0.224 3 S C -1.760 172.900 174.600 0.100 0.000 0.959 3 S CA 0.048 58.319 58.200 0.120 0.000 0.815 3 S CB 0.032 63.297 63.200 0.108 0.000 0.861 3 S HN 0.587 nan 8.310 nan 0.000 0.596 4 P HA 0.327 nan 4.420 nan 0.000 0.248 4 P C 0.225 177.563 177.300 0.065 0.000 1.708 4 P CA -0.284 62.857 63.100 0.068 0.000 1.062 4 P CB -0.743 30.991 31.700 0.058 0.000 1.562 5 I N -3.112 117.503 120.570 0.075 0.000 3.322 5 I HA 0.352 4.522 4.170 0.000 0.000 0.296 5 I C 0.272 176.430 176.117 0.068 0.000 1.101 5 I CA -0.866 60.476 61.300 0.070 0.000 1.166 5 I CB 0.633 38.680 38.000 0.079 0.000 1.475 5 I HN -0.192 nan 8.210 nan 0.000 0.665 6 E N 1.505 121.743 120.200 0.063 0.000 2.283 6 E HA 0.203 4.553 4.350 0.000 0.000 0.278 6 E C -0.233 176.411 176.600 0.073 0.000 1.027 6 E CA -0.626 55.810 56.400 0.061 0.000 0.843 6 E CB 0.981 30.711 29.700 0.051 0.000 1.062 6 E HN 0.792 nan 8.360 nan 0.000 0.401 7 T N -0.135 114.465 114.554 0.077 0.000 2.701 7 T HA 0.145 4.495 4.350 0.000 0.000 0.303 7 T C 0.151 174.905 174.700 0.090 0.000 1.030 7 T CA -0.769 61.386 62.100 0.092 0.000 1.010 7 T CB 0.800 69.724 68.868 0.092 0.000 1.007 7 T HN 0.152 nan 8.240 nan 0.000 0.532 8 V N 3.920 123.898 119.914 0.106 0.000 2.350 8 V HA 0.367 4.487 4.120 0.000 0.000 0.285 8 V C -1.910 174.241 176.094 0.095 0.000 1.014 8 V CA -1.896 60.464 62.300 0.101 0.000 0.831 8 V CB 1.033 32.933 31.823 0.128 0.000 1.000 8 V HN 0.905 nan 8.190 nan 0.000 0.433 9 P HA 0.027 nan 4.420 nan 0.000 0.263 9 P C -0.807 176.506 177.300 0.021 0.000 1.175 9 P CA 0.463 63.597 63.100 0.058 0.000 0.761 9 P CB 0.989 32.715 31.700 0.043 0.000 0.794 10 V N 3.252 123.176 119.914 0.018 0.000 2.841 10 V HA 0.529 4.649 4.120 0.000 0.000 0.310 10 V C 0.135 176.228 176.094 -0.002 0.000 1.090 10 V CA -0.592 61.638 62.300 -0.118 0.000 0.930 10 V CB 2.273 33.921 31.823 -0.292 0.000 1.014 10 V HN 0.579 nan 8.190 nan 0.000 0.425 11 K N 2.318 122.688 120.400 -0.050 0.000 2.480 11 K HA 0.762 5.082 4.320 0.000 0.000 0.258 11 K C -1.650 175.017 176.600 0.112 0.000 0.990 11 K CA -0.858 55.497 56.287 0.112 0.000 0.857 11 K CB 2.377 34.895 32.500 0.030 0.000 1.384 11 K HN 0.575 nan 8.250 nan 0.000 0.446 12 L N 2.640 123.931 121.223 0.113 0.000 2.325 12 L HA 0.384 4.724 4.340 0.000 0.000 0.279 12 L C 0.058 176.918 176.870 -0.017 0.000 1.054 12 L CA -0.768 54.088 54.840 0.028 0.000 0.804 12 L CB 1.274 43.255 42.059 -0.131 0.000 1.200 12 L HN 0.572 nan 8.230 nan 0.000 0.436 13 K N 3.330 123.712 120.400 -0.029 0.000 2.561 13 K HA -0.006 4.314 4.320 0.000 0.000 0.280 13 K C -2.128 174.460 176.600 -0.019 0.000 0.975 13 K CA -1.026 55.241 56.287 -0.034 0.000 1.024 13 K CB -0.192 32.288 32.500 -0.033 0.000 0.883 13 K HN 0.360 nan 8.250 nan 0.000 0.496 14 P HA -0.184 nan 4.420 nan 0.000 0.259 14 P C 0.632 177.935 177.300 0.004 0.000 1.163 14 P CA 1.107 64.209 63.100 0.002 0.000 0.760 14 P CB 0.420 32.124 31.700 0.007 0.000 0.762 15 G N 2.533 111.340 108.800 0.010 0.000 2.212 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.266 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.266 15 G C 0.155 175.062 174.900 0.012 0.000 0.978 15 G CA 0.246 45.355 45.100 0.014 0.000 0.632 15 G HN 0.514 nan 8.290 nan 0.000 0.537 16 M N 0.876 120.475 119.600 -0.001 0.000 2.264 16 M HA 0.496 4.976 4.480 0.000 0.000 0.352 16 M C -0.006 176.277 176.300 -0.029 0.000 1.173 16 M CA -0.645 54.648 55.300 -0.011 0.000 1.075 16 M CB 1.341 33.926 32.600 -0.024 0.000 1.621 16 M HN 0.182 nan 8.290 nan 0.000 0.457 17 D N 1.436 121.836 120.400 0.000 0.000 2.437 17 D HA 0.517 5.157 4.640 0.000 0.000 0.259 17 D C 0.124 176.387 176.300 -0.061 0.000 1.118 17 D CA -0.100 53.918 54.000 0.031 0.000 1.017 17 D CB 1.278 42.167 40.800 0.148 0.000 1.120 17 D HN 0.648 nan 8.370 nan 0.000 0.541 18 G N 0.102 108.833 108.800 -0.115 0.000 2.684 18 G HA2 0.316 4.276 3.960 0.000 0.000 0.255 18 G HA3 0.316 4.276 3.960 0.000 0.000 0.255 18 G C -2.175 172.797 174.900 0.120 0.000 1.219 18 G CA -0.783 44.123 45.100 -0.324 0.000 0.901 18 G HN 0.479 nan 8.290 nan 0.000 0.548 19 P HA 0.252 nan 4.420 nan 0.000 0.274 19 P C -0.983 176.475 177.300 0.264 0.000 1.231 19 P CA -0.101 63.110 63.100 0.184 0.000 0.790 19 P CB 1.133 32.931 31.700 0.163 0.000 0.951 20 K N 1.339 121.847 120.400 0.180 0.000 3.157 20 K HA 0.307 4.628 4.320 0.000 0.000 0.173 20 K C -0.920 175.746 176.600 0.111 0.000 1.127 20 K CA -0.421 55.949 56.287 0.138 0.000 0.849 20 K CB 1.100 33.658 32.500 0.097 0.000 1.038 20 K HN 0.189 nan 8.250 nan 0.000 0.603 21 V N 1.414 121.401 119.914 0.122 0.000 2.481 21 V HA 0.258 4.378 4.120 0.000 0.000 0.286 21 V C 0.400 176.558 176.094 0.105 0.000 1.042 21 V CA -0.894 61.482 62.300 0.126 0.000 0.928 21 V CB 1.351 33.264 31.823 0.150 0.000 0.986 21 V HN 0.373 nan 8.190 nan 0.000 0.462 22 K N 2.406 122.880 120.400 0.123 0.000 2.401 22 K HA 0.173 4.493 4.320 0.000 0.000 0.278 22 K C 0.063 176.710 176.600 0.079 0.000 1.018 22 K CA -0.237 56.112 56.287 0.103 0.000 0.981 22 K CB 0.433 33.009 32.500 0.127 0.000 0.933 22 K HN 0.628 nan 8.250 nan 0.000 0.477 23 Q N 4.364 124.158 119.800 -0.011 0.000 2.296 23 Q HA 0.025 4.365 4.340 0.000 0.000 0.263 23 Q C -0.983 174.991 176.000 -0.043 0.000 1.026 23 Q CA -0.209 55.501 55.803 -0.154 0.000 0.912 23 Q CB 0.431 29.098 28.738 -0.118 0.000 1.198 23 Q HN 0.321 nan 8.270 nan 0.000 0.407 24 W N 4.842 126.132 121.300 -0.017 0.000 2.137 24 W HA 0.320 4.980 4.660 0.000 0.000 0.344 24 W C -2.110 174.368 176.519 -0.069 0.000 1.286 24 W CA -2.366 54.947 57.345 -0.053 0.000 1.240 24 W CB -0.977 28.425 29.460 -0.096 0.000 1.141 24 W HN 0.518 nan 8.180 nan 0.000 0.579 25 P HA 0.297 nan 4.420 nan 0.000 0.275 25 P C -0.461 176.863 177.300 0.040 0.000 1.228 25 P CA 0.105 63.232 63.100 0.045 0.000 0.786 25 P CB 1.266 32.973 31.700 0.012 0.000 0.927 26 L N 1.214 122.435 121.223 -0.004 0.000 2.286 26 L HA 0.567 4.907 4.340 0.000 0.000 0.265 26 L C 1.142 177.988 176.870 -0.041 0.000 1.012 26 L CA -0.912 53.916 54.840 -0.019 0.000 0.818 26 L CB 1.526 43.559 42.059 -0.044 0.000 1.337 26 L HN 0.359 nan 8.230 nan 0.000 0.438 27 T N -3.925 110.597 114.554 -0.053 0.000 2.899 27 T HA 0.136 4.486 4.350 0.000 0.000 0.284 27 T C 0.787 175.442 174.700 -0.076 0.000 1.004 27 T CA -0.556 61.513 62.100 -0.050 0.000 1.043 27 T CB 1.658 70.506 68.868 -0.033 0.000 1.013 27 T HN 0.789 nan 8.240 nan 0.000 0.518 28 E N 0.555 120.722 120.200 -0.056 0.000 2.130 28 E HA -0.289 4.061 4.350 0.000 0.000 0.196 28 E C 1.825 178.365 176.600 -0.100 0.000 0.998 28 E CA 1.791 58.153 56.400 -0.064 0.000 0.806 28 E CB -0.061 29.617 29.700 -0.037 0.000 0.738 28 E HN 0.880 nan 8.360 nan 0.000 0.459 29 E N 0.497 120.636 120.200 -0.101 0.000 2.007 29 E HA -0.244 4.106 4.350 0.000 0.000 0.194 29 E C 2.002 178.366 176.600 -0.393 0.000 0.999 29 E CA 1.518 57.828 56.400 -0.150 0.000 0.811 29 E CB 0.017 29.698 29.700 -0.033 0.000 0.762 29 E HN 0.189 nan 8.360 nan 0.000 0.450 30 K N 0.224 120.352 120.400 -0.454 0.000 2.103 30 K HA -0.162 4.158 4.320 0.000 0.000 0.207 30 K C 2.283 178.639 176.600 -0.407 0.000 1.048 30 K CA 1.433 57.349 56.287 -0.618 0.000 0.930 30 K CB -0.229 32.052 32.500 -0.365 0.000 0.716 30 K HN 0.303 nan 8.250 nan 0.000 0.444 31 I N 1.449 121.872 120.570 -0.244 0.000 2.179 31 I HA -0.295 3.876 4.170 0.000 0.000 0.242 31 I C 2.204 178.221 176.117 -0.165 0.000 1.088 31 I CA 1.400 62.602 61.300 -0.164 0.000 1.357 31 I CB -0.195 37.743 38.000 -0.103 0.000 1.051 31 I HN 0.153 nan 8.210 nan 0.000 0.409 32 K N 0.786 121.081 120.400 -0.175 0.000 2.103 32 K HA -0.169 4.151 4.320 0.000 0.000 0.207 32 K C 2.210 178.705 176.600 -0.176 0.000 1.048 32 K CA 1.482 57.686 56.287 -0.138 0.000 0.930 32 K CB -0.238 32.197 32.500 -0.108 0.000 0.716 32 K HN 0.331 nan 8.250 nan 0.000 0.444 33 A N 1.525 124.147 122.820 -0.330 0.000 1.855 33 A HA -0.121 4.199 4.320 0.000 0.000 0.215 33 A C 2.147 179.603 177.584 -0.213 0.000 1.191 33 A CA 1.157 52.974 52.037 -0.367 0.000 0.613 33 A CB -0.655 17.794 19.000 -0.918 0.000 0.829 33 A HN 0.148 nan 8.150 nan 0.000 0.442 34 L N -0.456 120.636 121.223 -0.219 0.000 2.127 34 L HA -0.176 4.164 4.340 0.000 0.000 0.211 34 L C 2.516 179.346 176.870 -0.066 0.000 1.089 34 L CA 0.943 55.706 54.840 -0.128 0.000 0.757 34 L CB -0.445 41.548 42.059 -0.111 0.000 0.899 34 L HN 0.255 nan 8.230 nan 0.000 0.434 35 V N 0.540 120.419 119.914 -0.059 0.000 2.295 35 V HA -0.279 3.841 4.120 0.000 0.000 0.246 35 V C 2.484 178.566 176.094 -0.021 0.000 1.049 35 V CA 2.209 64.501 62.300 -0.014 0.000 1.024 35 V CB -0.605 31.207 31.823 -0.019 0.000 0.648 35 V HN 0.658 nan 8.190 nan 0.000 0.447 36 E N 0.052 120.231 120.200 -0.035 0.000 2.150 36 E HA -0.177 4.173 4.350 0.000 0.000 0.193 36 E C 2.126 178.709 176.600 -0.029 0.000 0.985 36 E CA 1.493 57.880 56.400 -0.021 0.000 0.814 36 E CB -0.405 29.290 29.700 -0.009 0.000 0.752 36 E HN 0.562 nan 8.360 nan 0.000 0.466 37 I N 1.208 121.755 120.570 -0.040 0.000 2.142 37 I HA -0.287 3.883 4.170 0.000 0.000 0.240 37 I C 2.383 178.439 176.117 -0.101 0.000 1.078 37 I CA 0.967 62.239 61.300 -0.047 0.000 1.343 37 I CB -0.285 37.690 38.000 -0.042 0.000 1.046 37 I HN 0.313 nan 8.210 nan 0.000 0.405 38 C N 0.040 119.256 119.300 -0.140 0.000 2.440 38 C HA -0.148 4.312 4.460 0.000 0.000 0.278 38 C C 3.139 177.981 174.990 -0.248 0.000 1.295 38 C CA 1.638 60.479 59.018 -0.295 0.000 1.738 38 C CB -1.261 26.267 27.740 -0.353 0.000 1.987 38 C HN 0.615 nan 8.230 nan 0.000 0.492 39 T N -0.760 113.742 114.554 -0.087 0.000 2.995 39 T HA -0.136 4.214 4.350 0.000 0.000 0.269 39 T C 1.531 176.200 174.700 -0.051 0.000 1.091 39 T CA 1.902 63.982 62.100 -0.032 0.000 1.128 39 T CB -0.191 68.684 68.868 0.012 0.000 0.891 39 T HN 0.484 nan 8.240 nan 0.000 0.492 40 E N 1.071 121.234 120.200 -0.061 0.000 2.033 40 E HA 0.133 4.483 4.350 0.000 0.000 0.189 40 E C 2.216 178.771 176.600 -0.076 0.000 0.979 40 E CA 1.110 57.482 56.400 -0.046 0.000 0.802 40 E CB -0.496 29.188 29.700 -0.026 0.000 0.763 40 E HN 0.548 nan 8.360 nan 0.000 0.449 41 M N 0.330 119.856 119.600 -0.124 0.000 2.195 41 M HA -0.207 4.273 4.480 0.000 0.000 0.260 41 M C 2.203 178.383 176.300 -0.199 0.000 1.066 41 M CA 1.863 57.051 55.300 -0.187 0.000 1.089 41 M CB -0.271 32.154 32.600 -0.291 0.000 1.377 41 M HN 0.183 nan 8.290 nan 0.000 0.411 42 E N 0.790 120.880 120.200 -0.183 0.000 2.152 42 E HA -0.168 4.182 4.350 0.000 0.000 0.192 42 E C 1.736 178.299 176.600 -0.061 0.000 0.983 42 E CA 1.091 57.421 56.400 -0.118 0.000 0.818 42 E CB 0.150 29.828 29.700 -0.037 0.000 0.758 42 E HN 0.427 nan 8.360 nan 0.000 0.467 43 K N 0.236 120.607 120.400 -0.048 0.000 2.217 43 K HA -0.067 4.253 4.320 0.000 0.000 0.202 43 K C 1.512 178.097 176.600 -0.025 0.000 1.051 43 K CA 1.250 57.522 56.287 -0.026 0.000 0.952 43 K CB 0.136 32.626 32.500 -0.017 0.000 0.736 43 K HN 0.218 nan 8.250 nan 0.000 0.453 44 E N -0.287 119.891 120.200 -0.036 0.000 2.489 44 E HA 0.036 4.386 4.350 0.000 0.000 0.193 44 E C 0.653 177.236 176.600 -0.029 0.000 1.057 44 E CA 0.278 56.665 56.400 -0.022 0.000 0.866 44 E CB 0.388 30.079 29.700 -0.014 0.000 0.916 44 E HN 0.413 nan 8.360 nan 0.000 0.500 45 G N 2.222 110.993 108.800 -0.048 0.000 2.153 45 G HA2 -0.359 3.601 3.960 0.000 0.000 0.252 45 G HA3 -0.359 3.601 3.960 0.000 0.000 0.252 45 G C 0.768 175.625 174.900 -0.072 0.000 0.994 45 G CA 0.789 45.861 45.100 -0.046 0.000 0.698 45 G HN 0.309 nan 8.290 nan 0.000 0.521 46 K N -0.431 119.886 120.400 -0.138 0.000 2.314 46 K HA 0.373 4.693 4.320 0.000 0.000 0.198 46 K C 1.389 177.828 176.600 -0.268 0.000 1.045 46 K CA 1.200 57.364 56.287 -0.205 0.000 0.988 46 K CB 0.324 32.604 32.500 -0.367 0.000 0.783 46 K HN 0.797 nan 8.250 nan 0.000 0.484 47 I N -3.850 116.552 120.570 -0.280 0.000 3.174 47 I HA 0.489 4.659 4.170 0.000 0.000 0.313 47 I C -1.033 175.024 176.117 -0.101 0.000 1.155 47 I CA -1.068 60.058 61.300 -0.290 0.000 0.977 47 I CB 2.515 40.210 38.000 -0.508 0.000 1.248 47 I HN -0.343 nan 8.210 nan 0.000 0.453 48 S N 1.240 116.943 115.700 0.004 0.000 2.540 48 S HA 0.427 4.897 4.470 0.000 0.000 0.275 48 S C -0.941 173.705 174.600 0.078 0.000 1.123 48 S CA -0.870 57.360 58.200 0.050 0.000 0.907 48 S CB 1.982 65.174 63.200 -0.013 0.000 1.081 48 S HN 0.466 nan 8.310 nan 0.000 0.476 49 K N 2.776 123.169 120.400 -0.013 0.000 2.350 49 K HA 0.360 4.680 4.320 0.000 0.000 0.279 49 K C 0.040 176.524 176.600 -0.193 0.000 1.027 49 K CA 0.026 56.154 56.287 -0.265 0.000 0.969 49 K CB 0.336 32.682 32.500 -0.257 0.000 0.954 49 K HN 0.660 nan 8.250 nan 0.000 0.474 50 I N -1.862 118.564 120.570 -0.241 0.000 2.957 50 I HA 0.535 4.705 4.170 0.000 0.000 0.310 50 I C 0.412 176.430 176.117 -0.166 0.000 1.063 50 I CA -1.041 60.158 61.300 -0.169 0.000 1.033 50 I CB 1.818 39.728 38.000 -0.149 0.000 1.230 50 I HN 0.521 nan 8.210 nan 0.000 0.447 51 G N 1.858 110.584 108.800 -0.124 0.000 2.525 51 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 51 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 51 G C -1.839 172.993 174.900 -0.114 0.000 1.388 51 G CA -0.798 44.235 45.100 -0.112 0.000 1.050 51 G HN 0.679 nan 8.290 nan 0.000 0.520 52 P HA 0.093 nan 4.420 nan 0.000 0.267 52 P C 0.979 178.221 177.300 -0.097 0.000 1.289 52 P CA 0.333 63.374 63.100 -0.098 0.000 0.866 52 P CB 0.578 32.226 31.700 -0.088 0.000 1.309 53 E N -0.149 119.997 120.200 -0.091 0.000 2.482 53 E HA -0.060 4.290 4.350 0.000 0.000 0.196 53 E C 0.199 176.733 176.600 -0.110 0.000 1.047 53 E CA 0.203 56.548 56.400 -0.091 0.000 0.869 53 E CB -0.663 28.994 29.700 -0.073 0.000 0.836 53 E HN 0.098 nan 8.360 nan 0.000 0.520 54 N N 2.564 121.199 118.700 -0.108 0.000 2.420 54 N HA 0.077 4.817 4.740 0.000 0.000 0.249 54 N C -1.699 173.707 175.510 -0.173 0.000 1.033 54 N CA -1.887 51.101 53.050 -0.104 0.000 0.944 54 N CB 1.546 40.006 38.487 -0.045 0.000 1.113 54 N HN -0.100 nan 8.380 nan 0.000 0.502 55 P HA 0.042 nan 4.420 nan 0.000 0.245 55 P C -0.535 176.540 177.300 -0.375 0.000 1.206 55 P CA 0.358 63.217 63.100 -0.402 0.000 0.781 55 P CB 0.072 31.473 31.700 -0.498 0.000 0.994 56 Y N 0.636 120.937 120.300 0.002 0.000 2.354 56 Y HA 0.544 5.094 4.550 0.000 0.000 0.322 56 Y C 0.847 176.766 175.900 0.032 0.000 1.253 56 Y CA -0.671 57.452 58.100 0.038 0.000 1.272 56 Y CB 0.531 39.043 38.460 0.086 0.000 1.255 56 Y HN -0.151 nan 8.280 nan 0.000 0.500 57 N N -0.815 118.025 118.700 0.233 0.000 2.504 57 N HA 0.504 5.244 4.740 0.000 0.000 0.268 57 N C -1.957 173.649 175.510 0.160 0.000 1.184 57 N CA -0.513 52.630 53.050 0.155 0.000 0.875 57 N CB 1.864 40.398 38.487 0.079 0.000 1.630 57 N HN 0.603 nan 8.380 nan 0.000 0.486 58 T N 2.503 117.145 114.554 0.146 0.000 2.881 58 T HA 0.536 4.886 4.350 0.000 0.000 0.290 58 T C -2.786 171.903 174.700 -0.019 0.000 1.000 58 T CA -0.980 61.175 62.100 0.091 0.000 0.978 58 T CB 1.929 70.844 68.868 0.079 0.000 0.997 58 T HN 0.315 nan 8.240 nan 0.000 0.443 59 P HA 0.309 nan 4.420 nan 0.000 0.268 59 P C -0.899 176.166 177.300 -0.391 0.000 1.208 59 P CA -0.410 62.460 63.100 -0.382 0.000 0.777 59 P CB 0.586 31.960 31.700 -0.543 0.000 0.875 60 V N 3.588 123.199 119.914 -0.504 0.000 3.049 60 V HA 0.874 4.994 4.120 0.000 0.000 0.309 60 V C -1.285 174.685 176.094 -0.207 0.000 1.148 60 V CA -0.645 61.478 62.300 -0.295 0.000 0.990 60 V CB 1.308 32.976 31.823 -0.258 0.000 1.039 60 V HN 0.648 nan 8.190 nan 0.000 0.430 61 F N 2.922 122.659 119.950 -0.356 0.000 3.052 61 F HA 0.987 5.514 4.527 0.000 0.000 0.323 61 F C -0.797 174.939 175.800 -0.106 0.000 1.178 61 F CA -0.555 57.315 58.000 -0.217 0.000 0.892 61 F CB 1.028 39.976 39.000 -0.087 0.000 1.416 61 F HN 0.858 nan 8.300 nan 0.000 0.488 62 A N 1.025 123.794 122.820 -0.085 0.000 2.515 62 A HA 0.930 5.250 4.320 0.000 0.000 0.296 62 A C -1.153 176.512 177.584 0.136 0.000 1.094 62 A CA -0.551 51.422 52.037 -0.106 0.000 0.718 62 A CB 1.870 20.803 19.000 -0.111 0.000 1.307 62 A HN 1.395 nan 8.150 nan 0.000 0.408 63 I N -2.755 117.955 120.570 0.234 0.000 3.279 63 I HA 0.607 4.777 4.170 0.000 0.000 0.315 63 I C -1.343 174.848 176.117 0.124 0.000 1.225 63 I CA -1.049 60.395 61.300 0.241 0.000 0.947 63 I CB 2.377 40.436 38.000 0.099 0.000 1.293 63 I HN 0.493 nan 8.210 nan 0.000 0.468 64 K N 2.509 122.848 120.400 -0.102 0.000 2.484 64 K HA 0.277 4.597 4.320 0.000 0.000 0.226 64 K C -0.705 175.781 176.600 -0.189 0.000 1.031 64 K CA -0.600 55.516 56.287 -0.286 0.000 1.026 64 K CB 1.338 33.529 32.500 -0.515 0.000 1.412 64 K HN 0.468 nan 8.250 nan 0.000 0.492 65 K N 3.763 124.068 120.400 -0.159 0.000 2.161 65 K HA -0.103 4.217 4.320 0.000 0.000 0.260 65 K C -0.282 176.201 176.600 -0.195 0.000 1.158 65 K CA 0.553 56.735 56.287 -0.175 0.000 1.172 65 K CB 0.062 32.469 32.500 -0.155 0.000 0.917 65 K HN 0.336 nan 8.250 nan 0.000 0.410 66 K N 2.895 123.161 120.400 -0.223 0.000 3.117 66 K HA -0.226 4.094 4.320 0.000 0.000 0.269 66 K C -0.539 175.973 176.600 -0.147 0.000 1.098 66 K CA 1.291 57.443 56.287 -0.225 0.000 0.785 66 K CB -1.573 30.741 32.500 -0.309 0.000 1.242 66 K HN 1.038 nan 8.250 nan 0.000 0.491 67 D N -0.830 119.487 120.400 -0.139 0.000 2.838 67 D HA -0.112 4.528 4.640 0.000 0.000 0.237 67 D C -0.975 175.252 176.300 -0.123 0.000 1.059 67 D CA 1.231 55.160 54.000 -0.118 0.000 0.763 67 D CB -0.932 39.821 40.800 -0.077 0.000 1.070 67 D HN 0.361 nan 8.370 nan 0.000 0.437 68 S N -1.355 114.248 115.700 -0.161 0.000 2.634 68 S HA 0.667 5.137 4.470 0.000 0.000 0.296 68 S C 1.453 175.920 174.600 -0.221 0.000 1.104 68 S CA 0.356 58.463 58.200 -0.155 0.000 0.920 68 S CB 1.744 64.866 63.200 -0.130 0.000 1.111 68 S HN 0.108 nan 8.310 nan 0.000 0.493 69 T N 2.351 116.794 114.554 -0.186 0.000 2.777 69 T HA 0.009 4.359 4.350 0.000 0.000 0.266 69 T C 0.179 174.691 174.700 -0.314 0.000 1.040 69 T CA 1.165 63.131 62.100 -0.224 0.000 1.141 69 T CB -0.305 68.488 68.868 -0.126 0.000 0.868 69 T HN 0.563 nan 8.240 nan 0.000 0.444 70 K N 0.862 121.140 120.400 -0.203 0.000 2.448 70 K HA 0.085 4.405 4.320 0.000 0.000 0.278 70 K C -0.957 175.540 176.600 -0.172 0.000 1.009 70 K CA 0.011 56.218 56.287 -0.133 0.000 0.995 70 K CB 0.344 32.814 32.500 -0.051 0.000 0.917 70 K HN 0.303 nan 8.250 nan 0.000 0.481 71 W N 2.180 123.456 121.300 -0.041 0.000 2.365 71 W HA 0.263 4.923 4.660 0.000 0.000 0.316 71 W C 0.570 177.051 176.519 -0.062 0.000 1.164 71 W CA -0.564 56.750 57.345 -0.053 0.000 1.204 71 W CB 0.924 30.356 29.460 -0.047 0.000 1.213 71 W HN 0.409 nan 8.180 nan 0.000 0.539 72 R N 3.522 124.134 120.500 0.187 0.000 2.445 72 R HA 0.290 4.630 4.340 0.000 0.000 0.308 72 R C -0.217 176.092 176.300 0.014 0.000 0.961 72 R CA -0.900 55.238 56.100 0.064 0.000 0.862 72 R CB 1.033 31.329 30.300 -0.006 0.000 1.144 72 R HN 0.489 nan 8.270 nan 0.000 0.447 73 K N 3.725 124.112 120.400 -0.022 0.000 2.237 73 K HA 0.192 4.512 4.320 0.000 0.000 0.270 73 K C -1.321 175.176 176.600 -0.172 0.000 1.015 73 K CA -0.386 55.831 56.287 -0.117 0.000 0.949 73 K CB 0.713 33.146 32.500 -0.112 0.000 0.976 73 K HN 0.371 nan 8.250 nan 0.000 0.472 74 L N 4.847 125.870 121.223 -0.333 0.000 2.491 74 L HA 0.314 4.654 4.340 0.000 0.000 0.267 74 L C -1.643 175.037 176.870 -0.315 0.000 0.971 74 L CA -0.549 54.077 54.840 -0.356 0.000 0.857 74 L CB 1.828 43.531 42.059 -0.594 0.000 1.226 74 L HN 0.441 nan 8.230 nan 0.000 0.408 75 V N 3.543 123.323 119.914 -0.224 0.000 2.465 75 V HA 0.271 4.391 4.120 0.000 0.000 0.279 75 V C -0.058 175.941 176.094 -0.159 0.000 1.045 75 V CA -0.432 61.655 62.300 -0.356 0.000 0.938 75 V CB 1.449 32.786 31.823 -0.810 0.000 0.986 75 V HN 0.748 nan 8.190 nan 0.000 0.467 76 D N 3.984 124.371 120.400 -0.020 0.000 2.558 76 D HA 0.147 4.787 4.640 0.000 0.000 0.221 76 D C 0.522 176.892 176.300 0.117 0.000 1.143 76 D CA -0.174 53.939 54.000 0.190 0.000 1.010 76 D CB -0.294 40.754 40.800 0.413 0.000 1.068 76 D HN 0.486 nan 8.370 nan 0.000 0.511 77 F N 1.285 121.340 119.950 0.176 0.000 2.716 77 F HA 0.129 4.656 4.527 0.000 0.000 0.301 77 F C 2.132 178.021 175.800 0.149 0.000 1.210 77 F CA -0.381 57.718 58.000 0.165 0.000 1.422 77 F CB 0.219 39.336 39.000 0.195 0.000 1.073 77 F HN 0.158 nan 8.300 nan 0.000 0.525 78 R N 0.180 120.838 120.500 0.263 0.000 2.083 78 R HA -0.208 4.132 4.340 0.000 0.000 0.237 78 R C 2.001 178.380 176.300 0.132 0.000 1.137 78 R CA 1.606 57.793 56.100 0.145 0.000 0.951 78 R CB -0.208 30.103 30.300 0.017 0.000 0.851 78 R HN 0.173 nan 8.270 nan 0.000 0.434 79 E N 0.647 120.935 120.200 0.146 0.000 2.028 79 E HA -0.162 4.188 4.350 0.000 0.000 0.191 79 E C 1.755 178.443 176.600 0.146 0.000 0.988 79 E CA 0.817 57.290 56.400 0.122 0.000 0.799 79 E CB -0.280 29.496 29.700 0.126 0.000 0.755 79 E HN 0.081 nan 8.360 nan 0.000 0.447 80 L N 1.231 122.588 121.223 0.223 0.000 1.990 80 L HA -0.232 4.108 4.340 0.000 0.000 0.213 80 L C 1.571 178.585 176.870 0.239 0.000 1.072 80 L CA 1.941 56.910 54.840 0.215 0.000 0.755 80 L CB -0.982 41.236 42.059 0.264 0.000 0.889 80 L HN 0.114 nan 8.230 nan 0.000 0.432 81 N N 0.127 118.982 118.700 0.259 0.000 2.132 81 N HA -0.259 4.481 4.740 0.000 0.000 0.191 81 N C 1.893 177.454 175.510 0.084 0.000 1.015 81 N CA 1.684 54.831 53.050 0.161 0.000 0.864 81 N CB -0.297 38.257 38.487 0.112 0.000 1.006 81 N HN 0.462 nan 8.380 nan 0.000 0.430 82 K N 0.398 120.842 120.400 0.075 0.000 2.148 82 K HA 0.068 4.388 4.320 0.000 0.000 0.204 82 K C 1.449 178.065 176.600 0.027 0.000 1.050 82 K CA 0.795 57.101 56.287 0.032 0.000 0.942 82 K CB 0.144 32.659 32.500 0.025 0.000 0.724 82 K HN 0.142 nan 8.250 nan 0.000 0.446 83 R N -0.098 120.429 120.500 0.046 0.000 2.334 83 R HA 0.083 4.423 4.340 0.000 0.000 0.216 83 R C -0.031 176.293 176.300 0.041 0.000 0.905 83 R CA 0.129 56.240 56.100 0.018 0.000 1.064 83 R CB 0.674 30.963 30.300 -0.018 0.000 1.046 83 R HN -0.011 nan 8.270 nan 0.000 0.508 84 T N 2.065 116.685 114.554 0.110 0.000 2.909 84 T HA 0.070 4.420 4.350 0.000 0.000 0.289 84 T C 0.094 174.803 174.700 0.015 0.000 1.005 84 T CA -0.637 61.566 62.100 0.171 0.000 1.084 84 T CB 1.397 70.465 68.868 0.334 0.000 0.975 84 T HN 0.228 nan 8.240 nan 0.000 0.509 85 Q N 1.749 121.498 119.800 -0.086 0.000 2.386 85 Q HA 0.071 4.411 4.340 0.000 0.000 0.282 85 Q C -0.938 174.853 176.000 -0.348 0.000 1.050 85 Q CA -0.330 55.310 55.803 -0.272 0.000 0.918 85 Q CB 0.322 28.800 28.738 -0.434 0.000 1.266 85 Q HN 0.389 nan 8.270 nan 0.000 0.423 86 D N 1.866 121.996 120.400 -0.451 0.000 2.383 86 D HA 0.134 4.775 4.640 0.000 0.000 0.252 86 D C -0.780 175.008 176.300 -0.854 0.000 1.166 86 D CA 0.026 53.694 54.000 -0.553 0.000 0.879 86 D CB 0.271 40.660 40.800 -0.686 0.000 1.164 86 D HN 0.347 nan 8.370 nan 0.000 0.462 87 F N 1.283 120.831 119.950 -0.671 0.000 2.504 87 F HA 0.098 4.625 4.527 0.000 0.000 0.369 87 F C 0.827 176.343 175.800 -0.472 0.000 1.082 87 F CA -0.287 57.398 58.000 -0.525 0.000 1.216 87 F CB 0.393 39.178 39.000 -0.358 0.000 1.108 87 F HN 0.329 nan 8.300 nan 0.000 0.554 88 W N 4.819 126.063 121.300 -0.094 0.000 1.705 88 W HA 0.216 4.876 4.660 0.000 0.000 0.361 88 W C 1.149 177.670 176.519 0.002 0.000 0.690 88 W CA -0.246 57.074 57.345 -0.042 0.000 1.989 88 W CB 0.290 29.701 29.460 -0.081 0.000 1.903 88 W HN 0.549 nan 8.180 nan 0.000 0.364 89 E N 0.232 120.624 120.200 0.321 0.000 2.485 89 E HA -0.070 4.280 4.350 0.000 0.000 0.213 89 E C 1.478 178.214 176.600 0.228 0.000 0.923 89 E CA 0.111 56.637 56.400 0.210 0.000 1.054 89 E CB 0.684 30.482 29.700 0.163 0.000 1.077 89 E HN 0.027 nan 8.360 nan 0.000 0.509 90 V N 3.278 123.395 119.914 0.338 0.000 4.931 90 V HA -0.284 3.836 4.120 0.000 0.000 0.254 90 V C 0.891 177.101 176.094 0.194 0.000 0.620 90 V CA 1.117 63.632 62.300 0.358 0.000 0.715 90 V CB -0.864 31.242 31.823 0.472 0.000 0.589 90 V HN 0.372 nan 8.190 nan 0.000 0.982 91 Q N 0.017 119.899 119.800 0.137 0.000 2.592 91 Q HA -0.155 4.185 4.340 0.000 0.000 0.219 91 Q C 1.840 177.900 176.000 0.101 0.000 0.984 91 Q CA 1.500 57.360 55.803 0.095 0.000 0.911 91 Q CB -0.164 28.615 28.738 0.069 0.000 0.962 91 Q HN 0.857 nan 8.270 nan 0.000 0.532 92 L N -0.699 120.600 121.223 0.128 0.000 2.450 92 L HA -0.162 4.178 4.340 0.000 0.000 0.225 92 L C 2.001 178.933 176.870 0.103 0.000 1.145 92 L CA 0.899 55.815 54.840 0.127 0.000 0.801 92 L CB -0.897 41.257 42.059 0.159 0.000 0.924 92 L HN 0.244 nan 8.230 nan 0.000 0.447 93 G N 0.081 108.933 108.800 0.088 0.000 2.625 93 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 93 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 93 G C 1.009 175.946 174.900 0.063 0.000 1.132 93 G CA -0.056 45.083 45.100 0.064 0.000 0.782 93 G HN 0.416 nan 8.290 nan 0.000 0.538 94 I N 1.457 122.073 120.570 0.077 0.000 2.661 94 I HA 0.310 4.480 4.170 0.000 0.000 0.292 94 I C -2.203 173.976 176.117 0.102 0.000 1.189 94 I CA -2.222 59.124 61.300 0.078 0.000 1.123 94 I CB 1.013 39.059 38.000 0.076 0.000 1.709 94 I HN -0.139 nan 8.210 nan 0.000 0.566 95 P HA -0.052 nan 4.420 nan 0.000 0.267 95 P C -0.694 176.698 177.300 0.153 0.000 1.201 95 P CA 0.226 63.407 63.100 0.135 0.000 0.775 95 P CB 0.290 32.057 31.700 0.112 0.000 0.854 96 H N 3.653 122.781 119.070 0.097 0.000 3.046 96 H HA 0.110 4.666 4.556 0.000 0.000 0.303 96 H C -1.650 173.709 175.328 0.051 0.000 1.002 96 H CA -1.332 54.760 56.048 0.073 0.000 1.460 96 H CB -0.393 29.418 29.762 0.083 0.000 1.493 96 H HN 0.251 nan 8.280 nan 0.000 0.559 97 P HA 0.064 nan 4.420 nan 0.000 0.268 97 P C -0.260 176.835 177.300 -0.341 0.000 1.204 97 P CA -0.188 62.746 63.100 -0.277 0.000 0.768 97 P CB 1.212 32.777 31.700 -0.224 0.000 0.842 98 A N 2.994 125.723 122.820 -0.153 0.000 2.251 98 A HA 0.203 4.523 4.320 0.000 0.000 0.209 98 A C 1.982 179.493 177.584 -0.120 0.000 1.187 98 A CA 0.972 52.940 52.037 -0.115 0.000 0.823 98 A CB -0.746 18.232 19.000 -0.036 0.000 0.846 98 A HN 0.639 nan 8.150 nan 0.000 0.486 99 G N -0.658 108.068 108.800 -0.125 0.000 2.603 99 G HA2 0.087 4.047 3.960 0.000 0.000 0.214 99 G HA3 0.087 4.047 3.960 0.000 0.000 0.214 99 G C 1.285 176.114 174.900 -0.119 0.000 1.140 99 G CA 0.682 45.721 45.100 -0.101 0.000 0.800 99 G HN 0.385 nan 8.290 nan 0.000 0.533 100 L N 1.594 122.727 121.223 -0.151 0.000 2.042 100 L HA -0.040 4.300 4.340 0.000 0.000 0.210 100 L C 2.830 179.599 176.870 -0.167 0.000 1.076 100 L CA 2.313 57.077 54.840 -0.126 0.000 0.749 100 L CB -0.242 41.743 42.059 -0.124 0.000 0.893 100 L HN 0.411 nan 8.230 nan 0.000 0.432 101 K N -1.463 118.822 120.400 -0.191 0.000 2.439 101 K HA -0.112 4.208 4.320 0.000 0.000 0.197 101 K C 1.701 178.139 176.600 -0.270 0.000 1.041 101 K CA 1.177 57.303 56.287 -0.269 0.000 0.970 101 K CB -0.160 32.210 32.500 -0.217 0.000 0.773 101 K HN 0.243 nan 8.250 nan 0.000 0.479 102 K N 0.432 120.720 120.400 -0.187 0.000 2.352 102 K HA 0.130 4.450 4.320 0.000 0.000 0.194 102 K C 0.094 176.612 176.600 -0.136 0.000 1.038 102 K CA -0.286 55.912 56.287 -0.147 0.000 1.023 102 K CB 0.233 32.674 32.500 -0.098 0.000 0.840 102 K HN 0.157 nan 8.250 nan 0.000 0.519 103 N N 1.578 120.196 118.700 -0.137 0.000 2.340 103 N HA -0.035 4.705 4.740 0.000 0.000 0.236 103 N C 0.644 176.085 175.510 -0.116 0.000 1.296 103 N CA 0.532 53.522 53.050 -0.100 0.000 0.896 103 N CB 0.694 39.140 38.487 -0.069 0.000 1.127 103 N HN 0.052 nan 8.380 nan 0.000 0.442 104 K N 0.175 120.532 120.400 -0.071 0.000 2.243 104 K HA 0.090 4.410 4.320 0.000 0.000 0.201 104 K C 0.121 176.721 176.600 -0.000 0.000 1.051 104 K CA 0.661 56.918 56.287 -0.051 0.000 0.970 104 K CB 0.262 32.738 32.500 -0.039 0.000 0.755 104 K HN 0.288 nan 8.250 nan 0.000 0.465 105 S N 0.311 115.949 115.700 -0.103 0.000 2.546 105 S HA 0.442 4.912 4.470 0.000 0.000 0.274 105 S C -1.198 173.256 174.600 -0.244 0.000 1.121 105 S CA -0.812 57.223 58.200 -0.275 0.000 0.887 105 S CB 2.771 65.593 63.200 -0.630 0.000 1.094 105 S HN -0.118 nan 8.310 nan 0.000 0.474 106 V N 2.420 122.181 119.914 -0.254 0.000 2.532 106 V HA 0.433 4.553 4.120 0.000 0.000 0.294 106 V C -0.279 175.806 176.094 -0.015 0.000 1.036 106 V CA -0.581 61.702 62.300 -0.029 0.000 0.876 106 V CB 1.809 33.628 31.823 -0.006 0.000 1.012 106 V HN 0.894 nan 8.190 nan 0.000 0.432 107 T N 3.944 118.583 114.554 0.141 0.000 2.922 107 T HA 0.592 4.942 4.350 0.000 0.000 0.285 107 T C -0.208 174.486 174.700 -0.011 0.000 1.005 107 T CA -0.340 61.810 62.100 0.083 0.000 1.061 107 T CB 1.818 70.787 68.868 0.169 0.000 1.007 107 T HN 0.360 nan 8.240 nan 0.000 0.502 108 V N 4.139 124.026 119.914 -0.045 0.000 2.357 108 V HA 0.415 4.535 4.120 0.000 0.000 0.284 108 V C -0.298 175.737 176.094 -0.099 0.000 1.018 108 V CA -0.702 61.485 62.300 -0.188 0.000 0.841 108 V CB 1.041 32.769 31.823 -0.157 0.000 0.991 108 V HN 0.672 nan 8.190 nan 0.000 0.437 109 L N 3.549 124.698 121.223 -0.123 0.000 2.296 109 L HA 0.486 4.826 4.340 0.000 0.000 0.286 109 L C -0.187 176.633 176.870 -0.083 0.000 1.023 109 L CA -0.571 54.221 54.840 -0.081 0.000 0.812 109 L CB 1.834 43.849 42.059 -0.073 0.000 1.223 109 L HN 0.598 nan 8.230 nan 0.000 0.421 110 D N 2.211 122.564 120.400 -0.079 0.000 2.344 110 D HA 0.153 4.793 4.640 0.000 0.000 0.253 110 D C 0.742 176.967 176.300 -0.125 0.000 1.255 110 D CA -0.200 53.747 54.000 -0.088 0.000 0.894 110 D CB 1.122 41.868 40.800 -0.090 0.000 1.067 110 D HN 0.293 nan 8.370 nan 0.000 0.492 111 V N 1.820 121.640 119.914 -0.156 0.000 3.483 111 V HA 0.354 4.474 4.120 0.000 0.000 0.301 111 V C 2.010 177.857 176.094 -0.412 0.000 1.389 111 V CA 0.347 62.507 62.300 -0.233 0.000 1.101 111 V CB 0.157 31.862 31.823 -0.196 0.000 0.971 111 V HN 0.510 nan 8.190 nan 0.000 0.434 112 G N 0.800 109.374 108.800 -0.376 0.000 2.547 112 G HA2 -0.370 3.590 3.960 0.000 0.000 0.221 112 G HA3 -0.370 3.590 3.960 0.000 0.000 0.221 112 G C 1.225 175.738 174.900 -0.644 0.000 1.140 112 G CA 1.381 46.190 45.100 -0.486 0.000 0.760 112 G HN 0.494 nan 8.290 nan 0.000 0.583 113 D N 0.932 121.038 120.400 -0.490 0.000 2.170 113 D HA -0.209 4.431 4.640 0.000 0.000 0.193 113 D C 2.762 178.796 176.300 -0.443 0.000 1.004 113 D CA 1.425 55.160 54.000 -0.442 0.000 0.860 113 D CB -0.467 40.197 40.800 -0.228 0.000 0.931 113 D HN 0.298 nan 8.370 nan 0.000 0.448 114 A N 0.312 122.832 122.820 -0.500 0.000 1.863 114 A HA -0.294 4.026 4.320 0.000 0.000 0.218 114 A C 2.192 179.436 177.584 -0.566 0.000 1.233 114 A CA 2.222 53.912 52.037 -0.578 0.000 0.655 114 A CB -1.682 16.779 19.000 -0.899 0.000 0.839 114 A HN 0.511 nan 8.150 nan 0.000 0.454 115 Y N -1.084 118.829 120.300 -0.645 0.000 2.136 115 Y HA -0.334 4.216 4.550 0.000 0.000 0.271 115 Y C 2.069 177.991 175.900 0.037 0.000 1.252 115 Y CA 1.201 59.076 58.100 -0.375 0.000 1.117 115 Y CB -0.740 37.570 38.460 -0.250 0.000 0.932 115 Y HN 0.383 nan 8.280 nan 0.000 0.512 116 F N 0.197 120.193 119.950 0.078 0.000 2.753 116 F HA -0.113 4.414 4.527 0.000 0.000 0.299 116 F C 1.727 177.571 175.800 0.072 0.000 1.265 116 F CA 0.261 58.317 58.000 0.093 0.000 1.453 116 F CB -0.289 38.762 39.000 0.085 0.000 1.118 116 F HN 0.158 nan 8.300 nan 0.000 0.579 117 S N -1.917 113.925 115.700 0.236 0.000 2.632 117 S HA 0.177 4.647 4.470 0.000 0.000 0.237 117 S C 0.018 174.734 174.600 0.194 0.000 1.037 117 S CA -0.251 58.061 58.200 0.186 0.000 1.009 117 S CB 0.020 63.318 63.200 0.163 0.000 0.974 117 S HN -0.071 nan 8.310 nan 0.000 0.544 118 V N 3.906 123.950 119.914 0.216 0.000 2.398 118 V HA 0.515 4.635 4.120 0.000 0.000 0.286 118 V C -2.635 173.570 176.094 0.185 0.000 1.026 118 V CA -2.078 60.354 62.300 0.221 0.000 0.868 118 V CB 1.363 33.358 31.823 0.287 0.000 0.982 118 V HN 0.184 nan 8.190 nan 0.000 0.443 119 P HA 0.213 nan 4.420 nan 0.000 0.271 119 P C -0.857 176.521 177.300 0.130 0.000 1.218 119 P CA -0.323 62.853 63.100 0.126 0.000 0.780 119 P CB 0.652 32.413 31.700 0.103 0.000 0.901 120 L N 2.477 123.769 121.223 0.115 0.000 2.309 120 L HA 0.406 4.746 4.340 0.000 0.000 0.282 120 L C -0.221 176.712 176.870 0.105 0.000 1.036 120 L CA -0.797 54.109 54.840 0.110 0.000 0.806 120 L CB 0.871 42.976 42.059 0.076 0.000 1.220 120 L HN 0.237 nan 8.230 nan 0.000 0.429 121 D N 2.466 122.940 120.400 0.124 0.000 2.570 121 D HA -0.117 4.523 4.640 0.000 0.000 0.243 121 D C 1.138 177.506 176.300 0.115 0.000 1.171 121 D CA 0.589 54.663 54.000 0.124 0.000 0.879 121 D CB 0.836 41.724 40.800 0.146 0.000 1.143 121 D HN 0.683 nan 8.370 nan 0.000 0.511 122 E N 3.026 123.271 120.200 0.076 0.000 2.187 122 E HA -0.262 4.088 4.350 0.000 0.000 0.199 122 E C 0.764 177.379 176.600 0.024 0.000 1.004 122 E CA 1.883 58.308 56.400 0.042 0.000 0.813 122 E CB 0.001 29.718 29.700 0.030 0.000 0.736 122 E HN 0.587 nan 8.360 nan 0.000 0.468 123 D N -1.103 119.330 120.400 0.056 0.000 2.277 123 D HA -0.085 4.555 4.640 0.000 0.000 0.208 123 D C 1.256 177.555 176.300 -0.001 0.000 0.962 123 D CA 0.473 54.488 54.000 0.025 0.000 0.865 123 D CB -0.267 40.576 40.800 0.072 0.000 0.939 123 D HN 0.270 nan 8.370 nan 0.000 0.510 124 F N 1.697 121.618 119.950 -0.050 0.000 2.664 124 F HA 0.101 4.628 4.527 0.000 0.000 0.296 124 F C 2.031 177.731 175.800 -0.167 0.000 1.125 124 F CA 0.281 58.267 58.000 -0.022 0.000 1.444 124 F CB 0.206 39.230 39.000 0.041 0.000 1.114 124 F HN -0.236 nan 8.300 nan 0.000 0.576 125 R N 0.937 121.365 120.500 -0.120 0.000 2.091 125 R HA -0.217 4.123 4.340 0.000 0.000 0.238 125 R C 2.161 178.305 176.300 -0.261 0.000 1.136 125 R CA 1.945 57.959 56.100 -0.143 0.000 0.959 125 R CB -0.677 29.592 30.300 -0.052 0.000 0.856 125 R HN 0.370 nan 8.270 nan 0.000 0.437 126 K N 0.134 120.293 120.400 -0.402 0.000 2.286 126 K HA -0.189 4.131 4.320 0.000 0.000 0.203 126 K C 1.195 177.543 176.600 -0.420 0.000 1.045 126 K CA 1.683 57.749 56.287 -0.369 0.000 0.935 126 K CB -0.340 31.930 32.500 -0.383 0.000 0.737 126 K HN 0.364 nan 8.250 nan 0.000 0.460 127 Y N 1.942 121.936 120.300 -0.511 0.000 2.546 127 Y HA -0.018 4.532 4.550 0.000 0.000 0.287 127 Y C 1.955 177.669 175.900 -0.311 0.000 1.158 127 Y CA 0.645 58.345 58.100 -0.667 0.000 1.307 127 Y CB 0.282 38.094 38.460 -1.080 0.000 1.036 127 Y HN 0.266 nan 8.280 nan 0.000 0.532 128 T N -2.150 112.372 114.554 -0.053 0.000 3.206 128 T HA 0.435 4.785 4.350 0.000 0.000 0.253 128 T C 0.688 175.632 174.700 0.407 0.000 1.042 128 T CA -0.233 62.011 62.100 0.241 0.000 0.931 128 T CB -0.418 68.561 68.868 0.185 0.000 1.029 128 T HN 0.187 nan 8.240 nan 0.000 0.564 129 A N 1.968 124.921 122.820 0.220 0.000 2.524 129 A HA 0.543 4.863 4.320 0.000 0.000 0.250 129 A C -0.051 177.642 177.584 0.182 0.000 1.078 129 A CA -0.549 51.566 52.037 0.129 0.000 0.761 129 A CB -0.648 18.394 19.000 0.070 0.000 1.012 129 A HN 0.752 nan 8.150 nan 0.000 0.500 130 F N 0.030 120.032 119.950 0.087 0.000 2.620 130 F HA 0.853 5.380 4.527 0.000 0.000 0.320 130 F C -0.247 175.558 175.800 0.008 0.000 1.069 130 F CA -0.889 57.124 58.000 0.022 0.000 0.953 130 F CB 1.564 40.557 39.000 -0.012 0.000 1.322 130 F HN 0.267 nan 8.300 nan 0.000 0.479 131 T N 2.933 117.550 114.554 0.106 0.000 2.841 131 T HA 0.517 4.867 4.350 0.000 0.000 0.285 131 T C -0.454 174.296 174.700 0.084 0.000 0.991 131 T CA -0.378 61.717 62.100 -0.009 0.000 0.966 131 T CB 1.191 70.028 68.868 -0.052 0.000 0.962 131 T HN 0.556 nan 8.240 nan 0.000 0.438 132 I N 6.391 127.012 120.570 0.085 0.000 2.337 132 I HA 0.263 4.433 4.170 0.000 0.000 0.291 132 I C -1.743 174.371 176.117 -0.005 0.000 1.046 132 I CA -2.159 59.189 61.300 0.080 0.000 1.324 132 I CB 1.104 39.178 38.000 0.124 0.000 1.409 132 I HN 0.325 nan 8.210 nan 0.000 0.494 133 P HA 0.130 nan 4.420 nan 0.000 0.276 133 P C -0.743 176.534 177.300 -0.039 0.000 1.261 133 P CA -0.403 62.674 63.100 -0.039 0.000 0.800 133 P CB 1.100 32.775 31.700 -0.043 0.000 1.066 134 S N -0.066 115.611 115.700 -0.039 0.000 2.537 134 S HA 0.517 4.987 4.470 0.000 0.000 0.301 134 S C 0.190 174.770 174.600 -0.033 0.000 1.092 134 S CA -0.965 57.213 58.200 -0.037 0.000 1.048 134 S CB 0.391 63.568 63.200 -0.038 0.000 1.053 134 S HN 0.284 nan 8.310 nan 0.000 0.501 135 I N 2.921 123.472 120.570 -0.033 0.000 2.533 135 I HA 0.133 4.303 4.170 0.000 0.000 0.284 135 I C 1.083 177.185 176.117 -0.025 0.000 1.109 135 I CA 0.239 61.522 61.300 -0.029 0.000 1.412 135 I CB -0.107 37.876 38.000 -0.028 0.000 1.396 135 I HN 1.002 nan 8.210 nan 0.000 0.543 136 N N 5.170 123.856 118.700 -0.022 0.000 2.753 136 N HA -0.279 4.461 4.740 0.000 0.000 0.251 136 N C 0.091 175.588 175.510 -0.021 0.000 1.097 136 N CA 1.144 54.182 53.050 -0.019 0.000 0.786 136 N CB -0.989 37.488 38.487 -0.017 0.000 1.137 136 N HN 0.826 nan 8.380 nan 0.000 0.566 137 N N -0.877 117.809 118.700 -0.023 0.000 2.735 137 N HA -0.214 4.526 4.740 0.000 0.000 0.248 137 N C -0.054 175.440 175.510 -0.026 0.000 1.083 137 N CA 1.325 54.360 53.050 -0.025 0.000 0.703 137 N CB -1.040 37.434 38.487 -0.022 0.000 1.005 137 N HN 0.722 nan 8.380 nan 0.000 0.550 138 E N -0.744 119.440 120.200 -0.027 0.000 2.385 138 E HA -0.004 4.346 4.350 0.000 0.000 0.194 138 E C 0.828 177.410 176.600 -0.030 0.000 1.013 138 E CA 0.940 57.324 56.400 -0.026 0.000 0.866 138 E CB 0.354 30.039 29.700 -0.024 0.000 0.832 138 E HN 0.594 nan 8.360 nan 0.000 0.500 139 T N -3.318 111.214 114.554 -0.035 0.000 2.865 139 T HA 0.290 4.640 4.350 0.000 0.000 0.294 139 T C -2.307 172.364 174.700 -0.048 0.000 1.119 139 T CA -1.702 60.373 62.100 -0.042 0.000 1.007 139 T CB 1.455 70.296 68.868 -0.044 0.000 1.225 139 T HN -0.349 nan 8.240 nan 0.000 0.515 140 P HA 0.199 nan 4.420 nan 0.000 0.216 140 P C 0.633 177.889 177.300 -0.074 0.000 1.150 140 P CA 1.700 64.761 63.100 -0.065 0.000 0.837 140 P CB -0.401 31.254 31.700 -0.075 0.000 0.786 141 G N -0.595 108.156 108.800 -0.081 0.000 3.367 141 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 141 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 141 G C -0.801 174.021 174.900 -0.131 0.000 1.146 141 G CA -1.055 43.994 45.100 -0.085 0.000 0.913 141 G HN 0.029 nan 8.290 nan 0.000 0.554 142 I N 2.792 123.278 120.570 -0.140 0.000 2.517 142 I HA 0.303 4.473 4.170 0.000 0.000 0.285 142 I C 1.236 177.125 176.117 -0.380 0.000 1.106 142 I CA 0.258 61.399 61.300 -0.266 0.000 1.402 142 I CB 0.607 38.480 38.000 -0.212 0.000 1.399 142 I HN 0.364 nan 8.210 nan 0.000 0.535 143 R N 6.485 126.676 120.500 -0.515 0.000 2.295 143 R HA 0.524 4.864 4.340 0.000 0.000 0.324 143 R C -1.243 174.600 176.300 -0.762 0.000 0.968 143 R CA -0.712 55.073 56.100 -0.526 0.000 0.837 143 R CB 1.215 31.314 30.300 -0.335 0.000 1.133 143 R HN 0.469 nan 8.270 nan 0.000 0.450 144 Y N 0.706 120.554 120.300 -0.754 0.000 2.630 144 Y HA 0.294 4.844 4.550 0.000 0.000 0.337 144 Y C 0.258 175.784 175.900 -0.622 0.000 1.051 144 Y CA -0.855 56.792 58.100 -0.755 0.000 1.121 144 Y CB 2.161 40.035 38.460 -0.976 0.000 1.299 144 Y HN 0.451 nan 8.280 nan 0.000 0.498 145 Q N -0.023 119.705 119.800 -0.120 0.000 2.416 145 Q HA 0.474 4.814 4.340 0.000 0.000 0.281 145 Q C -2.224 173.795 176.000 0.031 0.000 1.067 145 Q CA -1.062 54.748 55.803 0.012 0.000 0.809 145 Q CB 1.920 30.648 28.738 -0.017 0.000 1.418 145 Q HN 0.671 nan 8.270 nan 0.000 0.411 146 Y N 1.746 122.107 120.300 0.101 0.000 2.316 146 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 146 Y C 0.734 176.630 175.900 -0.006 0.000 1.083 146 Y CA -0.007 58.123 58.100 0.051 0.000 1.206 146 Y CB 1.106 39.607 38.460 0.069 0.000 1.195 146 Y HN 0.710 nan 8.280 nan 0.000 0.497 147 N N 2.110 120.865 118.700 0.091 0.000 2.270 147 N HA 0.079 4.819 4.740 0.000 0.000 0.198 147 N C -0.521 175.047 175.510 0.096 0.000 1.117 147 N CA 0.374 53.462 53.050 0.063 0.000 0.845 147 N CB 0.694 39.191 38.487 0.018 0.000 0.980 147 N HN 0.395 nan 8.380 nan 0.000 0.486 148 V N -3.259 116.750 119.914 0.157 0.000 3.182 148 V HA 0.484 4.604 4.120 0.000 0.000 0.308 148 V C -0.245 175.962 176.094 0.189 0.000 1.240 148 V CA -1.225 61.177 62.300 0.171 0.000 1.063 148 V CB 1.652 33.580 31.823 0.175 0.000 1.076 148 V HN -0.172 nan 8.190 nan 0.000 0.446 149 L N 3.398 124.739 121.223 0.196 0.000 2.559 149 L HA 0.316 4.656 4.340 0.000 0.000 0.274 149 L C -2.102 174.868 176.870 0.167 0.000 1.205 149 L CA -0.875 54.048 54.840 0.138 0.000 0.907 149 L CB 0.530 42.638 42.059 0.081 0.000 1.153 149 L HN 0.571 nan 8.230 nan 0.000 0.490 150 P HA 0.164 nan 4.420 nan 0.000 0.296 150 P C -1.256 176.078 177.300 0.057 0.000 1.306 150 P CA -0.779 62.200 63.100 -0.202 0.000 0.818 150 P CB 1.098 32.326 31.700 -0.786 0.000 0.969 151 Q N 1.570 121.528 119.800 0.264 0.000 2.263 151 Q HA 0.297 4.637 4.340 0.000 0.000 0.289 151 Q C 1.187 177.345 176.000 0.263 0.000 1.061 151 Q CA 1.068 57.017 55.803 0.243 0.000 0.927 151 Q CB -0.093 28.744 28.738 0.165 0.000 1.154 151 Q HN 0.911 nan 8.270 nan 0.000 0.378 152 G N 2.266 111.212 108.800 0.243 0.000 2.259 152 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 152 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 152 G C -0.580 174.512 174.900 0.320 0.000 1.001 152 G CA -0.299 44.995 45.100 0.323 0.000 0.627 152 G HN 0.659 nan 8.290 nan 0.000 0.501 153 W N 3.164 124.412 121.300 -0.087 0.000 2.272 153 W HA 0.591 5.251 4.660 0.000 0.000 0.318 153 W C 1.499 177.818 176.519 -0.332 0.000 1.255 153 W CA -0.310 56.825 57.345 -0.351 0.000 1.200 153 W CB 1.058 30.118 29.460 -0.666 0.000 1.170 153 W HN 0.216 nan 8.180 nan 0.000 0.549 154 K N 3.111 123.054 120.400 -0.761 0.000 2.160 154 K HA -0.159 4.161 4.320 0.000 0.000 0.206 154 K C 1.590 177.365 176.600 -1.376 0.000 1.047 154 K CA 2.028 57.801 56.287 -0.857 0.000 0.930 154 K CB -0.541 31.624 32.500 -0.559 0.000 0.720 154 K HN 0.709 nan 8.250 nan 0.000 0.450 155 G N -0.435 106.854 108.800 -2.518 0.000 2.777 155 G HA2 -0.063 3.897 3.960 0.000 0.000 0.211 155 G HA3 -0.063 3.897 3.960 0.000 0.000 0.211 155 G C 1.163 175.118 174.900 -1.576 0.000 1.149 155 G CA 0.263 43.739 45.100 -2.707 0.000 0.785 155 G HN 0.308 nan 8.290 nan 0.000 0.536 156 S N 1.739 116.767 115.700 -1.120 0.000 2.356 156 S HA -0.064 4.406 4.470 0.000 0.000 0.223 156 S C 0.269 174.462 174.600 -0.678 0.000 1.032 156 S CA 1.432 59.096 58.200 -0.894 0.000 1.005 156 S CB -0.701 61.646 63.200 -1.422 0.000 0.867 156 S HN 0.397 nan 8.310 nan 0.000 0.449 157 P HA -0.040 nan 4.420 nan 0.000 0.215 157 P C 1.452 178.692 177.300 -0.101 0.000 1.157 157 P CA 1.532 64.609 63.100 -0.039 0.000 0.863 157 P CB -0.149 31.499 31.700 -0.087 0.000 0.787 158 A N 0.649 123.250 122.820 -0.364 0.000 1.859 158 A HA -0.198 4.122 4.320 0.000 0.000 0.217 158 A C 2.444 179.948 177.584 -0.134 0.000 1.198 158 A CA 2.049 53.906 52.037 -0.299 0.000 0.629 158 A CB -1.746 16.872 19.000 -0.636 0.000 0.830 158 A HN 0.128 nan 8.150 nan 0.000 0.446 159 I N -2.357 118.091 120.570 -0.204 0.000 2.361 159 I HA -0.205 3.965 4.170 0.000 0.000 0.251 159 I C 2.190 178.386 176.117 0.132 0.000 1.133 159 I CA 1.331 62.632 61.300 0.002 0.000 1.413 159 I CB -0.169 37.836 38.000 0.009 0.000 1.073 159 I HN 0.424 nan 8.210 nan 0.000 0.424 160 F N 1.106 121.060 119.950 0.007 0.000 2.743 160 F HA -0.036 4.491 4.527 0.000 0.000 0.297 160 F C 2.250 178.085 175.800 0.058 0.000 1.131 160 F CA 0.445 58.501 58.000 0.094 0.000 1.426 160 F CB -0.144 39.016 39.000 0.265 0.000 1.116 160 F HN -0.026 nan 8.300 nan 0.000 0.583 161 Q N 0.895 120.744 119.800 0.083 0.000 1.943 161 Q HA -0.312 4.028 4.340 0.000 0.000 0.213 161 Q C 2.469 178.400 176.000 -0.115 0.000 1.017 161 Q CA 3.558 59.362 55.803 0.002 0.000 0.874 161 Q CB -0.655 28.096 28.738 0.021 0.000 0.960 161 Q HN 0.484 nan 8.270 nan 0.000 0.417 162 S N -0.693 114.949 115.700 -0.097 0.000 2.407 162 S HA -0.338 4.132 4.470 0.000 0.000 0.244 162 S C 2.183 176.644 174.600 -0.232 0.000 1.077 162 S CA 2.022 60.149 58.200 -0.122 0.000 1.159 162 S CB -1.457 61.691 63.200 -0.087 0.000 1.045 162 S HN 0.446 nan 8.310 nan 0.000 0.438 163 S N 0.734 116.197 115.700 -0.395 0.000 2.383 163 S HA -0.100 4.370 4.470 0.000 0.000 0.229 163 S C 1.812 176.053 174.600 -0.599 0.000 1.030 163 S CA 1.624 59.472 58.200 -0.586 0.000 1.002 163 S CB -0.546 62.086 63.200 -0.947 0.000 0.829 163 S HN 0.519 nan 8.310 nan 0.000 0.467 164 M N 1.320 120.574 119.600 -0.577 0.000 2.077 164 M HA -0.038 4.442 4.480 0.000 0.000 0.261 164 M C 2.041 178.253 176.300 -0.146 0.000 1.070 164 M CA 1.917 57.070 55.300 -0.245 0.000 1.125 164 M CB -1.470 31.118 32.600 -0.020 0.000 1.339 164 M HN 0.213 nan 8.290 nan 0.000 0.409 165 T N 1.121 115.601 114.554 -0.123 0.000 2.565 165 T HA -0.250 4.100 4.350 0.000 0.000 0.265 165 T C 1.640 176.282 174.700 -0.097 0.000 1.082 165 T CA 2.286 64.341 62.100 -0.074 0.000 1.173 165 T CB -0.421 68.408 68.868 -0.065 0.000 0.864 165 T HN 0.462 nan 8.240 nan 0.000 0.425 166 K N 0.418 120.725 120.400 -0.154 0.000 2.520 166 K HA 0.033 4.353 4.320 0.000 0.000 0.197 166 K C 1.841 178.286 176.600 -0.258 0.000 1.043 166 K CA 0.795 56.969 56.287 -0.188 0.000 0.944 166 K CB -0.213 32.155 32.500 -0.220 0.000 0.770 166 K HN 0.458 nan 8.250 nan 0.000 0.480 167 I N -0.302 120.130 120.570 -0.229 0.000 3.526 167 I HA -0.087 4.083 4.170 0.000 0.000 0.294 167 I C 1.618 177.731 176.117 -0.006 0.000 1.229 167 I CA 0.405 61.547 61.300 -0.263 0.000 1.408 167 I CB 0.209 38.076 38.000 -0.221 0.000 1.127 167 I HN 0.034 nan 8.210 nan 0.000 0.439 168 L N 0.287 121.528 121.223 0.029 0.000 2.477 168 L HA 0.025 4.365 4.340 0.000 0.000 0.220 168 L C 2.310 179.263 176.870 0.139 0.000 1.106 168 L CA 0.300 55.220 54.840 0.133 0.000 0.851 168 L CB -0.178 41.931 42.059 0.085 0.000 0.994 168 L HN 0.118 nan 8.230 nan 0.000 0.462 169 E N 1.169 121.406 120.200 0.062 0.000 2.070 169 E HA -0.190 4.160 4.350 0.000 0.000 0.197 169 E C -0.651 175.989 176.600 0.066 0.000 1.004 169 E CA 1.830 58.256 56.400 0.044 0.000 0.805 169 E CB -0.906 28.792 29.700 -0.003 0.000 0.744 169 E HN 0.250 nan 8.360 nan 0.000 0.451 170 P HA -0.120 nan 4.420 nan 0.000 0.211 170 P C 1.186 178.504 177.300 0.031 0.000 1.179 170 P CA 1.174 64.319 63.100 0.075 0.000 0.910 170 P CB -0.268 31.526 31.700 0.157 0.000 0.785 171 F N 1.049 120.906 119.950 -0.155 0.000 2.115 171 F HA -0.261 4.266 4.527 0.000 0.000 0.300 171 F C 1.873 177.632 175.800 -0.068 0.000 1.092 171 F CA 1.848 59.742 58.000 -0.176 0.000 1.245 171 F CB -0.521 38.413 39.000 -0.110 0.000 0.995 171 F HN -0.182 nan 8.300 nan 0.000 0.481 172 K N -0.288 120.205 120.400 0.155 0.000 2.283 172 K HA -0.156 4.164 4.320 0.000 0.000 0.202 172 K C 1.940 178.527 176.600 -0.022 0.000 1.048 172 K CA 1.181 57.510 56.287 0.070 0.000 0.948 172 K CB -0.096 32.461 32.500 0.094 0.000 0.742 172 K HN 0.317 nan 8.250 nan 0.000 0.458 173 K N 0.737 121.115 120.400 -0.036 0.000 1.991 173 K HA -0.142 4.178 4.320 0.000 0.000 0.207 173 K C 2.086 178.627 176.600 -0.099 0.000 1.045 173 K CA 1.053 57.309 56.287 -0.051 0.000 0.937 173 K CB -0.003 32.478 32.500 -0.032 0.000 0.720 173 K HN -0.090 nan 8.250 nan 0.000 0.438 174 Q N 1.005 120.712 119.800 -0.156 0.000 2.515 174 Q HA -0.003 4.337 4.340 0.000 0.000 0.212 174 Q C -0.592 175.251 176.000 -0.260 0.000 0.970 174 Q CA 0.812 56.497 55.803 -0.197 0.000 0.941 174 Q CB 0.179 28.779 28.738 -0.230 0.000 0.998 174 Q HN 0.135 nan 8.270 nan 0.000 0.518 175 N N -0.424 118.116 118.700 -0.267 0.000 2.726 175 N HA 0.145 4.885 4.740 0.000 0.000 0.253 175 N C -2.482 172.957 175.510 -0.118 0.000 1.530 175 N CA -0.887 52.014 53.050 -0.249 0.000 0.772 175 N CB 1.689 39.903 38.487 -0.455 0.000 1.220 175 N HN 0.030 nan 8.380 nan 0.000 0.508 176 P HA -0.119 nan 4.420 nan 0.000 0.214 176 P C 0.765 178.052 177.300 -0.021 0.000 1.163 176 P CA 1.255 64.331 63.100 -0.041 0.000 0.889 176 P CB 0.436 32.113 31.700 -0.038 0.000 0.790 177 D N -1.113 119.273 120.400 -0.022 0.000 2.363 177 D HA 0.037 4.677 4.640 0.000 0.000 0.220 177 D C 0.896 177.203 176.300 0.012 0.000 0.994 177 D CA 0.351 54.347 54.000 -0.006 0.000 0.890 177 D CB -0.060 40.735 40.800 -0.008 0.000 0.906 177 D HN 0.233 nan 8.370 nan 0.000 0.530 178 I N 1.207 121.789 120.570 0.021 0.000 2.575 178 I HA -0.010 4.160 4.170 0.000 0.000 0.285 178 I C 0.166 176.322 176.117 0.065 0.000 1.085 178 I CA -0.212 61.123 61.300 0.059 0.000 1.403 178 I CB 1.521 39.579 38.000 0.097 0.000 1.409 178 I HN -0.361 nan 8.210 nan 0.000 0.557 179 V N 7.683 127.639 119.914 0.070 0.000 2.384 179 V HA 0.418 4.538 4.120 0.000 0.000 0.287 179 V C 0.011 176.158 176.094 0.087 0.000 1.020 179 V CA -0.404 61.929 62.300 0.055 0.000 0.850 179 V CB 1.435 33.269 31.823 0.019 0.000 0.987 179 V HN 0.426 nan 8.190 nan 0.000 0.436 180 I N 4.668 125.293 120.570 0.092 0.000 2.389 180 I HA 0.483 4.653 4.170 0.000 0.000 0.288 180 I C -0.488 175.701 176.117 0.120 0.000 0.999 180 I CA -0.230 61.141 61.300 0.117 0.000 1.129 180 I CB 1.736 39.806 38.000 0.118 0.000 1.288 180 I HN 0.621 nan 8.210 nan 0.000 0.444 181 C N 6.129 125.535 119.300 0.176 0.000 2.563 181 C HA 0.545 5.005 4.460 0.000 0.000 0.314 181 C C -0.625 174.545 174.990 0.299 0.000 1.199 181 C CA -0.173 58.967 59.018 0.203 0.000 1.564 181 C CB 1.761 29.609 27.740 0.179 0.000 2.173 181 C HN 0.868 nan 8.230 nan 0.000 0.485 182 Q N 3.005 122.969 119.800 0.272 0.000 2.356 182 Q HA 0.559 4.899 4.340 0.000 0.000 0.270 182 Q C -2.212 173.984 176.000 0.328 0.000 1.058 182 Q CA -0.485 55.502 55.803 0.305 0.000 0.802 182 Q CB 2.073 30.929 28.738 0.197 0.000 1.303 182 Q HN 0.828 nan 8.270 nan 0.000 0.444 183 Y N 5.992 126.457 120.300 0.275 0.000 2.354 183 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 183 Y C 0.067 176.118 175.900 0.253 0.000 1.011 183 Y CA -0.472 57.745 58.100 0.194 0.000 1.099 183 Y CB 0.929 39.459 38.460 0.117 0.000 1.179 183 Y HN 0.916 nan 8.280 nan 0.000 0.442 184 M N 1.719 121.037 119.600 -0.469 0.000 7.319 184 M HA -0.389 4.091 4.480 0.000 0.000 0.329 184 M C 0.545 176.916 176.300 0.117 0.000 0.480 184 M CA 2.305 57.485 55.300 -0.199 0.000 1.311 184 M CB -1.400 31.080 32.600 -0.201 0.000 0.421 184 M HN 0.795 nan 8.290 nan 0.000 0.888 185 D N 1.182 121.697 120.400 0.192 0.000 2.349 185 D HA 0.128 4.768 4.640 0.000 0.000 0.224 185 D C -0.056 176.278 176.300 0.057 0.000 1.029 185 D CA 0.624 54.689 54.000 0.108 0.000 0.879 185 D CB -0.147 40.711 40.800 0.095 0.000 0.906 185 D HN 0.368 nan 8.370 nan 0.000 0.528 186 D N 0.304 120.814 120.400 0.184 0.000 2.342 186 D HA 0.324 4.964 4.640 0.000 0.000 0.243 186 D C 0.096 176.498 176.300 0.169 0.000 1.019 186 D CA -0.518 53.564 54.000 0.137 0.000 0.864 186 D CB 2.441 43.332 40.800 0.152 0.000 1.315 186 D HN -0.083 nan 8.370 nan 0.000 0.468 187 L N 1.669 122.913 121.223 0.035 0.000 2.295 187 L HA 0.293 4.633 4.340 0.000 0.000 0.285 187 L C -0.922 175.949 176.870 0.001 0.000 1.035 187 L CA -0.754 54.137 54.840 0.086 0.000 0.806 187 L CB 0.781 42.852 42.059 0.020 0.000 1.214 187 L HN 0.274 nan 8.230 nan 0.000 0.426 188 Y N 2.973 123.349 120.300 0.126 0.000 2.491 188 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 188 Y C -0.083 175.873 175.900 0.093 0.000 0.969 188 Y CA -0.586 57.589 58.100 0.126 0.000 1.241 188 Y CB 1.406 39.959 38.460 0.154 0.000 1.105 188 Y HN 0.148 nan 8.280 nan 0.000 0.503 189 V N 3.874 123.881 119.914 0.155 0.000 2.294 189 V HA 0.599 4.719 4.120 0.000 0.000 0.272 189 V C 0.567 176.768 176.094 0.179 0.000 1.027 189 V CA -0.694 61.685 62.300 0.131 0.000 0.823 189 V CB 0.734 32.589 31.823 0.053 0.000 1.030 189 V HN 0.858 nan 8.190 nan 0.000 0.457 190 G N 3.158 112.057 108.800 0.165 0.000 2.461 190 G HA2 0.779 4.740 3.960 0.000 0.000 0.329 190 G HA3 0.779 4.740 3.960 0.000 0.000 0.329 190 G C -0.406 174.601 174.900 0.177 0.000 1.170 190 G CA -0.108 45.093 45.100 0.169 0.000 0.935 190 G HN 0.993 nan 8.290 nan 0.000 0.492 191 S N -0.886 114.928 115.700 0.188 0.000 2.578 191 S HA 0.365 4.835 4.470 0.000 0.000 0.272 191 S C -1.190 173.471 174.600 0.101 0.000 1.145 191 S CA -0.763 57.537 58.200 0.166 0.000 0.835 191 S CB 2.051 65.410 63.200 0.266 0.000 1.104 191 S HN 0.289 nan 8.310 nan 0.000 0.458 192 D N 1.201 121.638 120.400 0.062 0.000 2.388 192 D HA 0.329 4.969 4.640 0.000 0.000 0.221 192 D C 0.220 176.542 176.300 0.035 0.000 1.133 192 D CA 0.044 54.059 54.000 0.026 0.000 0.831 192 D CB -0.028 40.775 40.800 0.004 0.000 0.962 192 D HN 0.510 nan 8.370 nan 0.000 0.502 193 L N 0.555 121.824 121.223 0.076 0.000 2.418 193 L HA 0.203 4.543 4.340 0.000 0.000 0.265 193 L C 1.124 178.034 176.870 0.067 0.000 1.143 193 L CA -0.760 54.122 54.840 0.071 0.000 0.809 193 L CB 0.707 42.822 42.059 0.094 0.000 1.124 193 L HN -0.068 nan 8.230 nan 0.000 0.456 194 E N 1.513 121.740 120.200 0.045 0.000 2.502 194 E HA -0.142 4.208 4.350 0.000 0.000 0.261 194 E C 0.857 177.494 176.600 0.062 0.000 0.974 194 E CA -0.100 56.319 56.400 0.031 0.000 0.936 194 E CB 0.809 30.523 29.700 0.022 0.000 0.926 194 E HN 0.568 nan 8.360 nan 0.000 0.459 195 I N 5.888 126.481 120.570 0.038 0.000 2.093 195 I HA -0.293 3.877 4.170 0.000 0.000 0.239 195 I C 1.978 178.164 176.117 0.115 0.000 1.026 195 I CA 2.846 64.185 61.300 0.065 0.000 1.295 195 I CB -0.980 37.035 38.000 0.026 0.000 1.007 195 I HN 0.728 nan 8.210 nan 0.000 0.401 196 G N -1.063 107.781 108.800 0.074 0.000 2.475 196 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 196 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 196 G C 1.640 176.589 174.900 0.081 0.000 1.125 196 G CA 0.897 46.040 45.100 0.071 0.000 0.755 196 G HN 0.613 nan 8.290 nan 0.000 0.565 197 Q N -1.073 118.776 119.800 0.082 0.000 2.378 197 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 197 Q C 2.029 178.090 176.000 0.101 0.000 0.954 197 Q CA 0.856 56.703 55.803 0.073 0.000 0.901 197 Q CB 0.020 28.791 28.738 0.056 0.000 0.981 197 Q HN 0.824 nan 8.270 nan 0.000 0.483 198 H N 0.089 119.182 119.070 0.038 0.000 2.306 198 H HA 0.082 4.638 4.556 0.000 0.000 0.307 198 H C 1.607 176.968 175.328 0.055 0.000 1.061 198 H CA 1.120 57.197 56.048 0.049 0.000 1.359 198 H CB 0.291 30.083 29.762 0.050 0.000 1.407 198 H HN -0.019 nan 8.280 nan 0.000 0.517 199 R N -0.377 120.245 120.500 0.204 0.000 2.355 199 R HA -0.083 4.257 4.340 0.000 0.000 0.219 199 R C 1.569 177.894 176.300 0.042 0.000 1.107 199 R CA 1.336 57.509 56.100 0.122 0.000 1.021 199 R CB -0.159 30.223 30.300 0.137 0.000 0.852 199 R HN 0.343 nan 8.270 nan 0.000 0.475 200 T N 0.407 114.982 114.554 0.035 0.000 2.953 200 T HA 0.025 4.375 4.350 0.000 0.000 0.247 200 T C 1.596 176.315 174.700 0.031 0.000 1.029 200 T CA 0.524 62.643 62.100 0.031 0.000 1.144 200 T CB 0.204 69.093 68.868 0.035 0.000 0.870 200 T HN 0.004 nan 8.240 nan 0.000 0.446 201 K N 1.389 121.797 120.400 0.012 0.000 2.209 201 K HA 0.066 4.387 4.320 0.000 0.000 0.204 201 K C 2.059 178.731 176.600 0.121 0.000 1.048 201 K CA 0.628 56.960 56.287 0.075 0.000 0.940 201 K CB -0.411 32.108 32.500 0.032 0.000 0.729 201 K HN 0.326 nan 8.250 nan 0.000 0.451 202 I N 0.935 121.480 120.570 -0.041 0.000 2.133 202 I HA -0.204 3.966 4.170 0.000 0.000 0.238 202 I C 2.265 178.369 176.117 -0.022 0.000 1.074 202 I CA 1.182 62.441 61.300 -0.068 0.000 1.342 202 I CB -1.102 36.831 38.000 -0.110 0.000 1.053 202 I HN 0.147 nan 8.210 nan 0.000 0.404 203 E N 1.139 121.340 120.200 0.003 0.000 2.219 203 E HA -0.239 4.111 4.350 0.000 0.000 0.198 203 E C 2.033 178.657 176.600 0.040 0.000 0.998 203 E CA 1.374 57.783 56.400 0.015 0.000 0.818 203 E CB -0.052 29.661 29.700 0.023 0.000 0.741 203 E HN 0.435 nan 8.360 nan 0.000 0.477 204 E N -0.791 119.463 120.200 0.089 0.000 2.028 204 E HA -0.148 4.202 4.350 0.000 0.000 0.190 204 E C 1.945 178.650 176.600 0.175 0.000 0.984 204 E CA 0.946 57.452 56.400 0.177 0.000 0.800 204 E CB -0.192 29.672 29.700 0.274 0.000 0.758 204 E HN 0.232 nan 8.360 nan 0.000 0.448 205 L N 1.676 122.898 121.223 -0.002 0.000 2.042 205 L HA -0.205 4.135 4.340 0.000 0.000 0.210 205 L C 2.104 178.847 176.870 -0.212 0.000 1.076 205 L CA 1.693 56.190 54.840 -0.572 0.000 0.749 205 L CB -0.355 41.160 42.059 -0.907 0.000 0.893 205 L HN -0.007 nan 8.230 nan 0.000 0.432 206 R N -0.970 119.464 120.500 -0.110 0.000 2.113 206 R HA -0.199 4.141 4.340 0.000 0.000 0.231 206 R C 2.231 178.515 176.300 -0.027 0.000 1.129 206 R CA 1.879 57.939 56.100 -0.067 0.000 0.915 206 R CB -0.647 29.628 30.300 -0.041 0.000 0.837 206 R HN 0.444 nan 8.270 nan 0.000 0.430 207 Q N -0.165 119.642 119.800 0.011 0.000 2.156 207 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 207 Q C 2.023 178.055 176.000 0.053 0.000 0.995 207 Q CA 1.927 57.746 55.803 0.027 0.000 0.877 207 Q CB -0.694 28.073 28.738 0.049 0.000 0.920 207 Q HN 0.507 nan 8.270 nan 0.000 0.416 208 H N 0.453 119.531 119.070 0.014 0.000 2.319 208 H HA -0.063 4.493 4.556 0.000 0.000 0.299 208 H C 2.037 177.430 175.328 0.108 0.000 1.092 208 H CA 1.799 57.892 56.048 0.075 0.000 1.302 208 H CB -0.383 29.454 29.762 0.124 0.000 1.373 208 H HN 0.157 nan 8.280 nan 0.000 0.497 209 L N -0.566 120.562 121.223 -0.158 0.000 2.093 209 L HA -0.123 4.217 4.340 0.000 0.000 0.208 209 L C 2.495 179.330 176.870 -0.058 0.000 1.085 209 L CA 0.820 55.577 54.840 -0.139 0.000 0.755 209 L CB -0.453 41.553 42.059 -0.088 0.000 0.904 209 L HN 0.283 nan 8.230 nan 0.000 0.435 210 L N 0.185 121.372 121.223 -0.059 0.000 2.079 210 L HA -0.183 4.157 4.340 0.000 0.000 0.210 210 L C 2.459 179.282 176.870 -0.079 0.000 1.081 210 L CA 1.732 56.542 54.840 -0.050 0.000 0.752 210 L CB -0.457 41.578 42.059 -0.041 0.000 0.896 210 L HN 0.113 nan 8.230 nan 0.000 0.433 211 R N -2.351 118.058 120.500 -0.152 0.000 2.313 211 R HA -0.064 4.276 4.340 0.000 0.000 0.199 211 R C 0.526 176.544 176.300 -0.470 0.000 0.958 211 R CA 0.593 56.511 56.100 -0.302 0.000 1.047 211 R CB -0.234 29.849 30.300 -0.362 0.000 0.955 211 R HN 0.448 nan 8.270 nan 0.000 0.481 212 W N -0.670 120.566 121.300 -0.108 0.000 2.599 212 W HA 0.250 4.910 4.660 0.000 0.000 0.396 212 W C 0.980 177.475 176.519 -0.040 0.000 0.944 212 W CA 0.021 57.312 57.345 -0.090 0.000 2.042 212 W CB 1.346 30.704 29.460 -0.171 0.000 1.184 212 W HN 0.240 nan 8.180 nan 0.000 0.604 213 G N 0.409 109.300 108.800 0.150 0.000 2.317 213 G HA2 -0.306 3.654 3.960 0.000 0.000 0.227 213 G HA3 -0.306 3.654 3.960 0.000 0.000 0.227 213 G C -0.137 174.809 174.900 0.077 0.000 1.042 213 G CA -0.226 44.948 45.100 0.122 0.000 0.623 213 G HN -0.024 nan 8.290 nan 0.000 0.509 214 L N 2.699 123.964 121.223 0.071 0.000 2.361 214 L HA 0.548 4.888 4.340 0.000 0.000 0.278 214 L C 0.536 177.388 176.870 -0.030 0.000 1.113 214 L CA 0.589 55.432 54.840 0.005 0.000 0.849 214 L CB 1.365 43.428 42.059 0.006 0.000 1.155 214 L HN 0.136 nan 8.230 nan 0.000 0.452 215 T N 2.026 116.547 114.554 -0.054 0.000 2.758 215 T HA 0.549 4.899 4.350 0.000 0.000 0.285 215 T C 0.234 174.888 174.700 -0.076 0.000 0.981 215 T CA -0.653 61.415 62.100 -0.054 0.000 0.965 215 T CB 0.880 69.724 68.868 -0.039 0.000 0.927 215 T HN 0.702 nan 8.240 nan 0.000 0.448 216 T N 1.830 116.344 114.554 -0.067 0.000 2.918 216 T HA 0.687 5.037 4.350 0.000 0.000 0.286 216 T C -2.764 171.902 174.700 -0.057 0.000 1.026 216 T CA -2.309 59.747 62.100 -0.073 0.000 1.031 216 T CB 0.947 69.771 68.868 -0.073 0.000 1.046 216 T HN 0.137 nan 8.240 nan 0.000 0.479 217 P HA 0.231 nan 4.420 nan 0.000 0.270 217 P C -0.245 177.034 177.300 -0.035 0.000 1.223 217 P CA -0.347 62.725 63.100 -0.047 0.000 0.785 217 P CB 0.357 32.024 31.700 -0.054 0.000 0.923 218 D N 1.302 121.685 120.400 -0.028 0.000 2.371 218 D HA 0.057 4.697 4.640 0.000 0.000 0.242 218 D C 0.593 176.886 176.300 -0.011 0.000 1.218 218 D CA 0.058 54.047 54.000 -0.019 0.000 0.945 218 D CB 0.619 41.409 40.800 -0.016 0.000 1.137 218 D HN 0.329 nan 8.370 nan 0.000 0.464 233 E N 6.312 126.350 120.200 -0.270 0.000 2.165 233 E HA 0.687 5.037 4.350 0.000 0.000 0.266 233 E C -1.491 174.766 176.600 -0.573 0.000 0.889 233 E CA -0.543 55.656 56.400 -0.334 0.000 0.756 233 E CB 1.083 30.689 29.700 -0.157 0.000 1.131 233 E HN 0.668 nan 8.360 nan 0.000 0.411 234 L N 2.905 123.774 121.223 -0.591 0.000 2.304 234 L HA 0.551 4.891 4.340 0.000 0.000 0.268 234 L C -0.312 176.032 176.870 -0.878 0.000 1.010 234 L CA -1.010 53.522 54.840 -0.513 0.000 0.813 234 L CB 1.601 43.566 42.059 -0.157 0.000 1.315 234 L HN 0.537 nan 8.230 nan 0.000 0.445 235 H N -0.092 118.909 119.070 -0.115 0.000 2.699 235 H HA 0.173 4.729 4.556 0.000 0.000 0.256 235 H C -2.260 172.784 175.328 -0.473 0.000 1.376 235 H CA -1.430 54.484 56.048 -0.223 0.000 1.549 235 H CB 1.132 30.823 29.762 -0.119 0.000 1.686 235 H HN 0.283 nan 8.280 nan 0.000 0.550 236 P HA -0.124 nan 4.420 nan 0.000 0.226 236 P C 1.232 178.091 177.300 -0.735 0.000 1.146 236 P CA 0.973 63.203 63.100 -1.450 0.000 0.773 236 P CB 0.577 31.619 31.700 -1.097 0.000 0.772 237 D N 0.471 120.650 120.400 -0.368 0.000 2.097 237 D HA -0.164 4.476 4.640 0.000 0.000 0.195 237 D C 1.607 177.854 176.300 -0.088 0.000 0.989 237 D CA 1.373 55.268 54.000 -0.175 0.000 0.827 237 D CB -0.225 40.514 40.800 -0.103 0.000 0.966 237 D HN 0.252 nan 8.370 nan 0.000 0.456 238 K N -0.852 119.529 120.400 -0.032 0.000 2.487 238 K HA 0.009 4.329 4.320 0.000 0.000 0.192 238 K C -0.126 176.623 176.600 0.247 0.000 1.027 238 K CA -0.191 56.151 56.287 0.092 0.000 1.054 238 K CB -0.470 32.096 32.500 0.110 0.000 0.824 238 K HN -0.026 nan 8.250 nan 0.000 0.510 239 W N 2.948 124.272 121.300 0.039 0.000 2.308 239 W HA 0.178 4.838 4.660 0.000 0.000 0.324 239 W C 0.217 176.758 176.519 0.037 0.000 1.387 239 W CA -0.498 56.874 57.345 0.046 0.000 1.250 239 W CB -0.077 29.403 29.460 0.034 0.000 1.257 239 W HN 0.146 nan 8.180 nan 0.000 0.554 240 T N -0.649 114.060 114.554 0.258 0.000 2.927 240 T HA 0.788 5.138 4.350 0.000 0.000 0.286 240 T C -0.580 174.189 174.700 0.115 0.000 1.040 240 T CA -0.964 61.229 62.100 0.155 0.000 1.010 240 T CB 1.767 70.705 68.868 0.117 0.000 1.177 240 T HN 0.042 nan 8.240 nan 0.000 0.546 241 V N 1.097 121.063 119.914 0.087 0.000 2.769 241 V HA 0.458 4.578 4.120 0.000 0.000 0.312 241 V C -0.305 175.820 176.094 0.051 0.000 1.058 241 V CA -0.883 61.454 62.300 0.062 0.000 0.952 241 V CB 1.815 33.688 31.823 0.083 0.000 1.019 241 V HN 0.822 nan 8.190 nan 0.000 0.445 242 Q N 4.443 124.262 119.800 0.031 0.000 2.466 242 Q HA 0.345 4.685 4.340 0.000 0.000 0.242 242 Q C -2.474 173.609 176.000 0.140 0.000 1.046 242 Q CA -1.644 54.195 55.803 0.059 0.000 0.841 242 Q CB 1.768 30.511 28.738 0.008 0.000 1.193 242 Q HN 0.518 nan 8.270 nan 0.000 0.508 243 P HA 0.199 nan 4.420 nan 0.000 0.279 243 P C 0.074 177.468 177.300 0.157 0.000 1.239 243 P CA -0.276 62.911 63.100 0.146 0.000 0.789 243 P CB 1.260 33.008 31.700 0.081 0.000 0.933 244 I N 2.581 123.262 120.570 0.184 0.000 2.618 244 I HA 0.069 4.239 4.170 0.000 0.000 0.284 244 I C 0.811 176.950 176.117 0.036 0.000 1.146 244 I CA 0.142 61.516 61.300 0.123 0.000 1.425 244 I CB 0.576 38.659 38.000 0.139 0.000 1.383 244 I HN 0.196 nan 8.210 nan 0.000 0.562 245 V N 5.368 125.272 119.914 -0.016 0.000 3.040 245 V HA 0.651 4.771 4.120 0.000 0.000 0.312 245 V C -0.609 175.451 176.094 -0.056 0.000 1.115 245 V CA -0.995 61.282 62.300 -0.038 0.000 0.998 245 V CB 2.021 33.815 31.823 -0.048 0.000 1.042 245 V HN 0.526 nan 8.190 nan 0.000 0.433 246 L N 1.673 122.892 121.223 -0.008 0.000 2.322 246 L HA 0.734 5.074 4.340 0.000 0.000 0.269 246 L C -2.134 174.780 176.870 0.072 0.000 1.012 246 L CA -1.740 53.124 54.840 0.039 0.000 0.815 246 L CB 1.727 43.841 42.059 0.092 0.000 1.295 246 L HN 0.546 nan 8.230 nan 0.000 0.438 247 P HA 0.192 nan 4.420 nan 0.000 0.274 247 P C -1.375 176.084 177.300 0.265 0.000 1.246 247 P CA -0.349 62.819 63.100 0.113 0.000 0.795 247 P CB 1.443 33.140 31.700 -0.006 0.000 1.006 248 E N 0.904 121.234 120.200 0.217 0.000 2.241 248 E HA 0.364 4.714 4.350 0.000 0.000 0.263 248 E C -1.004 175.760 176.600 0.273 0.000 0.882 248 E CA -0.686 55.914 56.400 0.335 0.000 0.769 248 E CB 1.249 31.064 29.700 0.191 0.000 1.185 248 E HN 0.306 nan 8.360 nan 0.000 0.415 249 K N 2.680 123.393 120.400 0.521 0.000 2.283 249 K HA 0.358 4.678 4.320 0.000 0.000 0.257 249 K C -0.550 176.331 176.600 0.467 0.000 1.066 249 K CA -0.871 55.614 56.287 0.330 0.000 0.891 249 K CB 1.132 33.552 32.500 -0.132 0.000 1.438 249 K HN 0.308 nan 8.250 nan 0.000 0.464 250 D N -0.235 120.332 120.400 0.279 0.000 2.423 250 D HA 0.034 4.674 4.640 0.000 0.000 0.212 250 D C -0.235 176.224 176.300 0.266 0.000 1.060 250 D CA 0.703 54.837 54.000 0.223 0.000 0.872 250 D CB 1.030 41.901 40.800 0.118 0.000 1.012 250 D HN 0.226 nan 8.370 nan 0.000 0.503 251 S N -0.222 115.644 115.700 0.276 0.000 2.532 251 S HA 0.475 4.945 4.470 0.000 0.000 0.299 251 S C -1.942 172.814 174.600 0.261 0.000 1.105 251 S CA -0.640 57.709 58.200 0.247 0.000 1.018 251 S CB 0.679 63.939 63.200 0.099 0.000 1.021 251 S HN -0.022 nan 8.310 nan 0.000 0.483 252 W N 3.222 124.525 121.300 0.005 0.000 2.475 252 W HA 0.409 5.069 4.660 0.000 0.000 0.320 252 W C 0.639 177.161 176.519 0.005 0.000 1.022 252 W CA -0.653 56.696 57.345 0.006 0.000 1.240 252 W CB 1.273 30.737 29.460 0.006 0.000 1.328 252 W HN 0.718 nan 8.180 nan 0.000 0.439 253 T N -1.409 113.194 114.554 0.081 0.000 2.847 253 T HA 0.247 4.597 4.350 0.000 0.000 0.279 253 T C 0.967 175.714 174.700 0.079 0.000 0.984 253 T CA -0.622 61.514 62.100 0.059 0.000 0.988 253 T CB 1.273 70.141 68.868 0.000 0.000 1.040 253 T HN 0.164 nan 8.240 nan 0.000 0.528 254 V N 1.775 121.724 119.914 0.058 0.000 2.392 254 V HA -0.189 3.931 4.120 0.000 0.000 0.249 254 V C 2.814 178.935 176.094 0.045 0.000 1.059 254 V CA 2.326 64.659 62.300 0.056 0.000 1.051 254 V CB -1.314 30.531 31.823 0.037 0.000 0.658 254 V HN 1.001 nan 8.190 nan 0.000 0.455 255 N N 0.014 118.726 118.700 0.020 0.000 2.025 255 N HA -0.229 4.511 4.740 0.000 0.000 0.194 255 N C 1.596 177.105 175.510 -0.002 0.000 1.044 255 N CA 1.724 54.775 53.050 0.002 0.000 0.851 255 N CB -0.113 38.363 38.487 -0.019 0.000 1.036 255 N HN 0.476 nan 8.380 nan 0.000 0.422 256 D N 0.722 121.103 120.400 -0.031 0.000 2.158 256 D HA -0.165 4.475 4.640 0.000 0.000 0.197 256 D C 1.969 178.299 176.300 0.051 0.000 0.995 256 D CA 0.974 54.923 54.000 -0.084 0.000 0.846 256 D CB -0.161 40.480 40.800 -0.265 0.000 0.941 256 D HN 0.498 nan 8.370 nan 0.000 0.456 257 I N 0.583 121.237 120.570 0.141 0.000 2.500 257 I HA -0.191 3.980 4.170 0.000 0.000 0.252 257 I C 2.536 178.725 176.117 0.119 0.000 1.142 257 I CA 0.634 62.055 61.300 0.202 0.000 1.451 257 I CB -0.138 37.976 38.000 0.189 0.000 1.093 257 I HN -0.074 nan 8.210 nan 0.000 0.430 258 Q N 0.765 120.610 119.800 0.074 0.000 2.020 258 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 258 Q C 2.072 178.100 176.000 0.048 0.000 0.974 258 Q CA 1.044 56.878 55.803 0.052 0.000 0.829 258 Q CB 0.031 28.789 28.738 0.033 0.000 0.894 258 Q HN 0.240 nan 8.270 nan 0.000 0.433 259 K N 0.674 121.094 120.400 0.034 0.000 2.281 259 K HA -0.141 4.179 4.320 0.000 0.000 0.203 259 K C 1.891 178.521 176.600 0.049 0.000 1.046 259 K CA 0.655 56.957 56.287 0.024 0.000 0.938 259 K CB -0.219 32.282 32.500 0.001 0.000 0.737 259 K HN 0.151 nan 8.250 nan 0.000 0.458 260 L N 0.011 121.286 121.223 0.086 0.000 2.168 260 L HA -0.019 4.321 4.340 0.000 0.000 0.203 260 L C 1.821 178.754 176.870 0.106 0.000 1.078 260 L CA 1.023 55.940 54.840 0.128 0.000 0.780 260 L CB -0.126 42.081 42.059 0.247 0.000 0.939 260 L HN -0.193 nan 8.230 nan 0.000 0.451 261 V N 0.287 120.256 119.914 0.091 0.000 2.913 261 V HA -0.067 4.053 4.120 0.000 0.000 0.260 261 V C 2.416 178.549 176.094 0.065 0.000 1.098 261 V CA 1.342 63.684 62.300 0.069 0.000 1.121 261 V CB -1.378 30.479 31.823 0.056 0.000 0.714 261 V HN 0.601 nan 8.190 nan 0.000 0.487 262 G N 0.166 109.004 108.800 0.063 0.000 2.425 262 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 262 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 262 G C 1.572 176.526 174.900 0.090 0.000 1.201 262 G CA 0.821 45.957 45.100 0.060 0.000 0.799 262 G HN 0.472 nan 8.290 nan 0.000 0.534 263 K N 0.260 120.708 120.400 0.079 0.000 2.044 263 K HA -0.030 4.290 4.320 0.000 0.000 0.210 263 K C 2.509 179.249 176.600 0.234 0.000 1.049 263 K CA 1.184 57.544 56.287 0.121 0.000 0.927 263 K CB -0.360 32.176 32.500 0.061 0.000 0.713 263 K HN 0.333 nan 8.250 nan 0.000 0.443 264 L N 0.965 122.274 121.223 0.143 0.000 2.131 264 L HA -0.185 4.156 4.340 0.000 0.000 0.210 264 L C 2.380 179.299 176.870 0.080 0.000 1.092 264 L CA 1.360 56.264 54.840 0.107 0.000 0.759 264 L CB -0.645 41.456 42.059 0.070 0.000 0.903 264 L HN 0.370 nan 8.230 nan 0.000 0.435 265 N N -0.284 118.469 118.700 0.089 0.000 2.244 265 N HA -0.245 4.495 4.740 0.000 0.000 0.183 265 N C 1.668 177.206 175.510 0.047 0.000 1.016 265 N CA 1.055 54.135 53.050 0.051 0.000 0.866 265 N CB -0.186 38.334 38.487 0.054 0.000 0.980 265 N HN 0.420 nan 8.380 nan 0.000 0.430 266 W N 0.948 122.205 121.300 -0.073 0.000 2.409 266 W HA 0.163 4.823 4.660 0.000 0.000 0.299 266 W C 2.046 178.483 176.519 -0.136 0.000 1.203 266 W CA 1.597 58.883 57.345 -0.098 0.000 1.298 266 W CB -0.650 28.764 29.460 -0.076 0.000 1.127 266 W HN 0.069 nan 8.180 nan 0.000 0.528 267 A N 0.430 123.047 122.820 -0.339 0.000 2.070 267 A HA -0.199 4.121 4.320 0.000 0.000 0.220 267 A C 2.070 179.380 177.584 -0.457 0.000 1.159 267 A CA 2.070 53.720 52.037 -0.646 0.000 0.656 267 A CB -1.476 17.450 19.000 -0.123 0.000 0.800 267 A HN 0.441 nan 8.150 nan 0.000 0.453 268 S N -0.463 115.061 115.700 -0.294 0.000 2.547 268 S HA -0.164 4.306 4.470 0.000 0.000 0.235 268 S C 1.602 175.977 174.600 -0.374 0.000 0.980 268 S CA 1.167 59.231 58.200 -0.227 0.000 0.941 268 S CB -0.470 62.648 63.200 -0.137 0.000 0.763 268 S HN 0.709 nan 8.310 nan 0.000 0.532 269 Q N -0.133 119.288 119.800 -0.632 0.000 2.331 269 Q HA 0.214 4.554 4.340 0.000 0.000 0.203 269 Q C 1.723 177.217 176.000 -0.843 0.000 0.944 269 Q CA 0.949 56.219 55.803 -0.889 0.000 0.892 269 Q CB -0.048 27.795 28.738 -1.492 0.000 0.983 269 Q HN 0.653 nan 8.270 nan 0.000 0.482 270 I N -1.142 118.963 120.570 -0.775 0.000 2.681 270 I HA -0.060 4.110 4.170 0.000 0.000 0.247 270 I C -0.058 175.631 176.117 -0.713 0.000 1.091 270 I CA 0.336 61.172 61.300 -0.774 0.000 1.442 270 I CB 0.455 37.756 38.000 -1.165 0.000 1.219 270 I HN -0.000 nan 8.210 nan 0.000 0.451 271 Y N 0.615 120.775 120.300 -0.235 0.000 2.478 271 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 271 Y C -2.032 173.781 175.900 -0.144 0.000 0.967 271 Y CA -2.752 55.235 58.100 -0.188 0.000 1.255 271 Y CB -0.053 38.302 38.460 -0.175 0.000 1.103 271 Y HN -0.085 nan 8.280 nan 0.000 0.497 272 P HA -0.153 nan 4.420 nan 0.000 0.220 272 P C 1.515 178.838 177.300 0.038 0.000 1.144 272 P CA 1.591 64.705 63.100 0.023 0.000 0.800 272 P CB 0.259 32.004 31.700 0.074 0.000 0.772 273 G N -0.843 107.994 108.800 0.062 0.000 3.229 273 G HA2 0.007 3.967 3.960 0.000 0.000 0.214 273 G HA3 0.007 3.967 3.960 0.000 0.000 0.214 273 G C 0.272 175.175 174.900 0.004 0.000 1.256 273 G CA 0.018 45.137 45.100 0.032 0.000 1.042 273 G HN 0.268 nan 8.290 nan 0.000 0.497 274 I N -0.229 120.345 120.570 0.006 0.000 2.441 274 I HA 0.398 4.568 4.170 0.000 0.000 0.295 274 I C -0.344 175.768 176.117 -0.010 0.000 0.994 274 I CA -0.774 60.523 61.300 -0.006 0.000 1.144 274 I CB 2.197 40.199 38.000 0.003 0.000 1.314 274 I HN -0.079 nan 8.210 nan 0.000 0.445 275 K N 4.292 124.685 120.400 -0.012 0.000 2.371 275 K HA 0.476 4.796 4.320 0.000 0.000 0.251 275 K C 0.094 176.689 176.600 -0.009 0.000 0.934 275 K CA -0.588 55.692 56.287 -0.011 0.000 0.798 275 K CB 2.867 35.359 32.500 -0.014 0.000 1.204 275 K HN 0.507 nan 8.250 nan 0.000 0.427 276 V N -1.616 118.295 119.914 -0.005 0.000 3.398 276 V HA 0.173 4.293 4.120 0.000 0.000 0.298 276 V C 1.396 177.490 176.094 -0.001 0.000 1.496 276 V CA -0.236 62.065 62.300 0.001 0.000 1.044 276 V CB 0.324 32.153 31.823 0.010 0.000 0.880 276 V HN 0.554 nan 8.190 nan 0.000 0.443 277 R N 1.797 122.293 120.500 -0.006 0.000 2.113 277 R HA -0.151 4.189 4.340 0.000 0.000 0.244 277 R C 2.072 178.367 176.300 -0.009 0.000 1.142 277 R CA 2.275 58.371 56.100 -0.007 0.000 0.953 277 R CB -0.945 29.350 30.300 -0.009 0.000 0.860 277 R HN 0.717 nan 8.270 nan 0.000 0.438 278 Q N -0.096 119.695 119.800 -0.015 0.000 2.515 278 Q HA 0.045 4.385 4.340 0.000 0.000 0.212 278 Q C 1.507 177.496 176.000 -0.018 0.000 0.970 278 Q CA 0.465 56.255 55.803 -0.020 0.000 0.941 278 Q CB 0.202 28.922 28.738 -0.031 0.000 0.998 278 Q HN 0.320 nan 8.270 nan 0.000 0.518 279 L N -1.825 119.393 121.223 -0.008 0.000 2.577 279 L HA 0.093 4.433 4.340 0.000 0.000 0.225 279 L C 1.933 178.812 176.870 0.015 0.000 1.053 279 L CA 0.179 55.022 54.840 0.004 0.000 0.866 279 L CB 0.269 42.336 42.059 0.012 0.000 1.132 279 L HN -0.039 nan 8.230 nan 0.000 0.486 280 S N 0.074 115.781 115.700 0.011 0.000 2.453 280 S HA -0.098 4.372 4.470 0.000 0.000 0.231 280 S C 1.824 176.430 174.600 0.010 0.000 1.005 280 S CA 0.999 59.207 58.200 0.013 0.000 0.949 280 S CB 0.035 63.240 63.200 0.009 0.000 0.774 280 S HN 0.262 nan 8.310 nan 0.000 0.510 281 K N 1.298 121.701 120.400 0.005 0.000 1.980 281 K HA 0.113 4.433 4.320 0.000 0.000 0.208 281 K C 1.893 178.497 176.600 0.007 0.000 1.043 281 K CA 0.900 57.189 56.287 0.003 0.000 0.938 281 K CB -0.361 32.137 32.500 -0.003 0.000 0.724 281 K HN 0.199 nan 8.250 nan 0.000 0.438 282 L N 1.046 122.273 121.223 0.007 0.000 2.197 282 L HA -0.224 4.116 4.340 0.000 0.000 0.215 282 L C 1.846 178.730 176.870 0.023 0.000 1.095 282 L CA 0.995 55.843 54.840 0.014 0.000 0.764 282 L CB -0.194 41.875 42.059 0.016 0.000 0.897 282 L HN 0.255 nan 8.230 nan 0.000 0.436 283 L N -1.039 120.198 121.223 0.023 0.000 2.592 283 L HA 0.065 4.405 4.340 0.000 0.000 0.227 283 L C 0.945 177.826 176.870 0.018 0.000 1.127 283 L CA -0.219 54.636 54.840 0.025 0.000 0.884 283 L CB -0.107 41.969 42.059 0.029 0.000 1.065 283 L HN 0.068 nan 8.230 nan 0.000 0.457 284 R N 0.824 121.333 120.500 0.014 0.000 2.480 284 R HA 0.287 4.627 4.340 0.000 0.000 0.303 284 R C 0.606 176.912 176.300 0.011 0.000 0.985 284 R CA 0.909 57.016 56.100 0.011 0.000 1.051 284 R CB 0.100 30.405 30.300 0.008 0.000 0.935 284 R HN 0.323 nan 8.270 nan 0.000 0.410 285 G N 0.973 109.780 108.800 0.011 0.000 2.250 285 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 285 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 285 G C -0.714 174.192 174.900 0.011 0.000 1.325 285 G CA -0.431 44.675 45.100 0.010 0.000 1.091 285 G HN 0.411 nan 8.290 nan 0.000 0.476 286 T N 1.215 115.775 114.554 0.011 0.000 4.314 286 T HA 0.328 4.678 4.350 0.000 0.000 0.234 286 T C -0.013 174.694 174.700 0.010 0.000 0.954 286 T CA -0.410 61.696 62.100 0.010 0.000 1.329 286 T CB 0.193 69.065 68.868 0.008 0.000 0.883 286 T HN 0.623 nan 8.240 nan 0.000 0.577 287 K N 1.412 121.820 120.400 0.013 0.000 2.138 287 K HA 0.757 5.077 4.320 0.000 0.000 0.251 287 K C 0.664 177.271 176.600 0.012 0.000 1.015 287 K CA -0.637 55.657 56.287 0.013 0.000 0.917 287 K CB 0.652 33.162 32.500 0.017 0.000 1.021 287 K HN 0.391 nan 8.250 nan 0.000 0.485 288 A N 1.662 124.488 122.820 0.011 0.000 2.407 288 A HA 0.099 4.419 4.320 0.000 0.000 0.248 288 A C 1.232 178.822 177.584 0.010 0.000 1.082 288 A CA -0.241 51.801 52.037 0.008 0.000 0.785 288 A CB -0.082 18.922 19.000 0.007 0.000 1.020 288 A HN 0.790 nan 8.150 nan 0.000 0.489 289 L N 1.347 122.574 121.223 0.006 0.000 2.042 289 L HA -0.190 4.150 4.340 0.000 0.000 0.210 289 L C 2.569 179.442 176.870 0.004 0.000 1.076 289 L CA 2.049 56.892 54.840 0.005 0.000 0.749 289 L CB -0.856 41.203 42.059 -0.001 0.000 0.893 289 L HN 0.905 nan 8.230 nan 0.000 0.432 290 T N -2.041 112.514 114.554 0.001 0.000 2.904 290 T HA -0.177 4.173 4.350 0.000 0.000 0.267 290 T C 0.864 175.569 174.700 0.009 0.000 1.059 290 T CA 0.150 62.249 62.100 -0.000 0.000 1.137 290 T CB -0.346 68.520 68.868 -0.003 0.000 0.879 290 T HN 0.273 nan 8.240 nan 0.000 0.467 291 E N 2.338 122.546 120.200 0.013 0.000 2.734 291 E HA 0.012 4.362 4.350 0.000 0.000 0.235 291 E C -0.663 175.956 176.600 0.032 0.000 1.107 291 E CA -0.392 56.020 56.400 0.020 0.000 0.951 291 E CB 0.006 29.718 29.700 0.020 0.000 0.955 291 E HN 0.101 nan 8.360 nan 0.000 0.515 292 V N 7.439 127.373 119.914 0.034 0.000 2.441 292 V HA -0.105 4.015 4.120 0.000 0.000 0.279 292 V C 0.852 176.984 176.094 0.063 0.000 0.990 292 V CA 0.664 62.997 62.300 0.054 0.000 1.116 292 V CB -0.371 31.483 31.823 0.051 0.000 0.977 292 V HN 0.623 nan 8.190 nan 0.000 0.470 293 I N 8.067 128.687 120.570 0.084 0.000 2.532 293 I HA 0.334 4.504 4.170 0.000 0.000 0.292 293 I C -1.521 174.644 176.117 0.079 0.000 1.014 293 I CA -1.840 59.504 61.300 0.074 0.000 1.340 293 I CB 2.111 40.155 38.000 0.073 0.000 1.422 293 I HN 0.469 nan 8.210 nan 0.000 0.528 294 P HA 0.060 nan 4.420 nan 0.000 0.271 294 P C -0.358 176.942 177.300 -0.000 0.000 1.244 294 P CA -0.286 62.828 63.100 0.024 0.000 0.793 294 P CB 0.361 32.067 31.700 0.010 0.000 0.984 295 L N -0.205 120.997 121.223 -0.035 0.000 2.397 295 L HA 0.682 5.022 4.340 0.000 0.000 0.263 295 L C 1.008 177.833 176.870 -0.075 0.000 1.136 295 L CA 0.045 54.825 54.840 -0.100 0.000 1.019 295 L CB -0.893 41.087 42.059 -0.132 0.000 1.352 295 L HN 0.762 nan 8.230 nan 0.000 0.420 296 T N -0.529 113.988 114.554 -0.061 0.000 2.910 296 T HA 0.698 5.048 4.350 0.000 0.000 0.279 296 T C 0.996 175.666 174.700 -0.050 0.000 0.989 296 T CA 0.682 62.756 62.100 -0.044 0.000 0.968 296 T CB 0.321 69.174 68.868 -0.024 0.000 1.135 296 T HN 2.229 nan 8.240 nan 0.000 0.562 297 E N 1.357 121.535 120.200 -0.037 0.000 2.238 297 E HA -0.162 4.188 4.350 0.000 0.000 0.219 297 E C 0.680 177.254 176.600 -0.043 0.000 1.275 297 E CA 1.892 58.272 56.400 -0.034 0.000 0.714 297 E CB -2.716 26.967 29.700 -0.028 0.000 1.154 297 E HN 1.529 nan 8.360 nan 0.000 0.363 298 E N -4.496 115.675 120.200 -0.048 0.000 2.805 298 E HA -0.382 3.968 4.350 0.000 0.000 0.266 298 E C 1.451 178.010 176.600 -0.068 0.000 1.092 298 E CA 1.579 57.947 56.400 -0.054 0.000 0.781 298 E CB -2.719 26.956 29.700 -0.040 0.000 1.379 298 E HN 1.941 nan 8.360 nan 0.000 0.433 299 A N 0.745 123.516 122.820 -0.082 0.000 2.093 299 A HA -0.283 4.037 4.320 0.000 0.000 0.222 299 A C 1.968 179.476 177.584 -0.126 0.000 1.162 299 A CA 2.097 54.073 52.037 -0.102 0.000 0.655 299 A CB -0.332 18.592 19.000 -0.127 0.000 0.805 299 A HN 0.260 nan 8.150 nan 0.000 0.461 300 E N -0.657 119.465 120.200 -0.129 0.000 2.130 300 E HA -0.187 4.163 4.350 0.000 0.000 0.196 300 E C 1.785 178.329 176.600 -0.094 0.000 0.998 300 E CA 1.042 57.365 56.400 -0.128 0.000 0.806 300 E CB -0.524 29.114 29.700 -0.104 0.000 0.738 300 E HN 0.557 nan 8.360 nan 0.000 0.459 301 L N 1.026 122.204 121.223 -0.074 0.000 2.012 301 L HA -0.185 4.155 4.340 0.000 0.000 0.210 301 L C 1.900 178.736 176.870 -0.056 0.000 1.073 301 L CA 1.866 56.672 54.840 -0.056 0.000 0.748 301 L CB -0.417 41.614 42.059 -0.046 0.000 0.891 301 L HN 0.023 nan 8.230 nan 0.000 0.431 302 E N -0.333 119.831 120.200 -0.060 0.000 2.001 302 E HA -0.246 4.104 4.350 0.000 0.000 0.195 302 E C 2.332 178.898 176.600 -0.057 0.000 1.002 302 E CA 1.576 57.946 56.400 -0.051 0.000 0.819 302 E CB -0.838 28.833 29.700 -0.048 0.000 0.769 302 E HN 0.485 nan 8.360 nan 0.000 0.454 303 L N 0.629 121.804 121.223 -0.081 0.000 2.021 303 L HA -0.297 4.043 4.340 0.000 0.000 0.215 303 L C 2.451 179.281 176.870 -0.066 0.000 1.074 303 L CA 1.778 56.568 54.840 -0.085 0.000 0.760 303 L CB -0.370 41.591 42.059 -0.163 0.000 0.889 303 L HN 0.121 nan 8.230 nan 0.000 0.433 304 A N -0.525 122.253 122.820 -0.071 0.000 1.841 304 A HA -0.234 4.086 4.320 0.000 0.000 0.214 304 A C 2.344 179.898 177.584 -0.050 0.000 1.195 304 A CA 2.136 54.139 52.037 -0.056 0.000 0.611 304 A CB -1.134 17.833 19.000 -0.055 0.000 0.835 304 A HN 0.479 nan 8.150 nan 0.000 0.443 305 E N 0.268 120.439 120.200 -0.048 0.000 2.085 305 E HA -0.268 4.082 4.350 0.000 0.000 0.194 305 E C 1.736 178.303 176.600 -0.055 0.000 0.994 305 E CA 1.732 58.105 56.400 -0.046 0.000 0.801 305 E CB -1.235 28.442 29.700 -0.039 0.000 0.743 305 E HN 0.865 nan 8.360 nan 0.000 0.453 306 N N -0.910 117.758 118.700 -0.053 0.000 2.171 306 N HA -0.121 4.619 4.740 0.000 0.000 0.184 306 N C 2.190 177.655 175.510 -0.076 0.000 1.021 306 N CA 0.906 53.919 53.050 -0.061 0.000 0.854 306 N CB -0.097 38.366 38.487 -0.039 0.000 0.994 306 N HN 0.287 nan 8.380 nan 0.000 0.426 307 R N 1.659 122.125 120.500 -0.057 0.000 2.139 307 R HA -0.141 4.199 4.340 0.000 0.000 0.243 307 R C 1.702 177.958 176.300 -0.073 0.000 1.145 307 R CA 1.329 57.398 56.100 -0.051 0.000 0.976 307 R CB 0.007 30.287 30.300 -0.032 0.000 0.866 307 R HN 0.211 nan 8.270 nan 0.000 0.449 308 E N 0.290 120.443 120.200 -0.078 0.000 2.033 308 E HA -0.093 4.257 4.350 0.000 0.000 0.189 308 E C 1.976 178.493 176.600 -0.138 0.000 0.979 308 E CA 0.877 57.226 56.400 -0.086 0.000 0.802 308 E CB -0.225 29.436 29.700 -0.065 0.000 0.763 308 E HN 0.289 nan 8.360 nan 0.000 0.449 309 I N 1.416 121.890 120.570 -0.161 0.000 2.576 309 I HA -0.260 3.910 4.170 0.000 0.000 0.263 309 I C 1.644 177.474 176.117 -0.478 0.000 1.183 309 I CA 1.105 62.253 61.300 -0.254 0.000 1.432 309 I CB -1.043 36.827 38.000 -0.216 0.000 1.100 309 I HN 0.062 nan 8.210 nan 0.000 0.452 310 L N 0.882 121.867 121.223 -0.396 0.000 2.939 310 L HA 0.066 4.406 4.340 0.000 0.000 0.239 310 L C 0.950 177.670 176.870 -0.251 0.000 1.325 310 L CA 0.303 54.872 54.840 -0.452 0.000 1.170 310 L CB -0.515 41.402 42.059 -0.237 0.000 1.538 310 L HN 0.207 nan 8.230 nan 0.000 0.452 311 K N -0.535 119.726 120.400 -0.232 0.000 2.603 311 K HA 0.204 4.524 4.320 0.000 0.000 0.202 311 K C -0.416 176.136 176.600 -0.079 0.000 1.279 311 K CA -0.163 56.060 56.287 -0.107 0.000 1.056 311 K CB 1.131 33.587 32.500 -0.073 0.000 1.062 311 K HN 0.081 nan 8.250 nan 0.000 0.606 312 E N 2.452 122.578 120.200 -0.124 0.000 2.187 312 E HA 0.236 4.586 4.350 0.000 0.000 0.268 312 E C -2.597 174.015 176.600 0.019 0.000 0.896 312 E CA -2.162 54.205 56.400 -0.054 0.000 0.766 312 E CB 1.367 31.020 29.700 -0.078 0.000 1.142 312 E HN -0.064 nan 8.360 nan 0.000 0.408 313 P HA 0.050 nan 4.420 nan 0.000 0.276 313 P C -0.186 177.174 177.300 0.101 0.000 1.230 313 P CA -0.363 62.810 63.100 0.122 0.000 0.776 313 P CB 0.647 32.415 31.700 0.113 0.000 0.888 314 V N 3.673 123.662 119.914 0.125 0.000 3.103 314 V HA -0.182 3.938 4.120 0.000 0.000 0.292 314 V C 1.318 177.437 176.094 0.042 0.000 1.269 314 V CA 0.610 62.924 62.300 0.023 0.000 1.370 314 V CB -0.911 30.910 31.823 -0.005 0.000 0.945 314 V HN 0.582 nan 8.190 nan 0.000 0.521 315 H N 3.621 122.739 119.070 0.079 0.000 3.432 315 H HA 0.283 4.839 4.556 0.000 0.000 0.252 315 H C 1.279 176.657 175.328 0.085 0.000 1.397 315 H CA 0.955 57.046 56.048 0.072 0.000 1.549 315 H CB -0.486 29.303 29.762 0.045 0.000 1.699 315 H HN 1.060 nan 8.280 nan 0.000 0.523 316 G N 2.392 111.331 108.800 0.233 0.000 2.173 316 G HA2 -0.226 3.734 3.960 0.000 0.000 0.174 316 G HA3 -0.226 3.734 3.960 0.000 0.000 0.174 316 G C -0.118 174.934 174.900 0.253 0.000 1.025 316 G CA -0.293 44.958 45.100 0.252 0.000 0.706 316 G HN 0.461 nan 8.290 nan 0.000 0.499 317 V N 1.869 121.913 119.914 0.217 0.000 2.356 317 V HA 0.608 4.728 4.120 0.000 0.000 0.258 317 V C 0.172 176.430 176.094 0.273 0.000 1.065 317 V CA 0.090 62.492 62.300 0.171 0.000 0.935 317 V CB -0.304 31.606 31.823 0.146 0.000 1.061 317 V HN 0.696 nan 8.190 nan 0.000 0.484 318 Y N 3.748 124.121 120.300 0.122 0.000 2.544 318 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 318 Y C -1.027 174.972 175.900 0.165 0.000 1.062 318 Y CA -2.103 56.088 58.100 0.153 0.000 1.023 318 Y CB 1.010 39.538 38.460 0.113 0.000 1.308 318 Y HN 0.462 nan 8.280 nan 0.000 0.457 319 Y N 3.945 124.383 120.300 0.230 0.000 2.697 319 Y HA 0.213 4.763 4.550 0.000 0.000 0.349 319 Y C -0.195 175.768 175.900 0.105 0.000 1.120 319 Y CA -0.397 57.756 58.100 0.090 0.000 1.468 319 Y CB 0.065 38.669 38.460 0.241 0.000 1.182 319 Y HN 0.764 nan 8.280 nan 0.000 0.525 320 D N 9.372 129.441 120.400 -0.553 0.000 2.347 320 D HA 0.169 4.809 4.640 0.000 0.000 0.235 320 D C -1.989 173.776 176.300 -0.891 0.000 1.149 320 D CA -2.396 51.311 54.000 -0.488 0.000 0.850 320 D CB 1.554 42.142 40.800 -0.352 0.000 1.061 320 D HN 0.376 nan 8.370 nan 0.000 0.487 321 P HA -0.059 nan 4.420 nan 0.000 0.242 321 P C 0.680 177.826 177.300 -0.256 0.000 1.197 321 P CA 0.365 63.083 63.100 -0.636 0.000 0.765 321 P CB 0.106 31.677 31.700 -0.215 0.000 0.936 322 S N -2.225 113.338 115.700 -0.228 0.000 2.540 322 S HA 0.199 4.669 4.470 0.000 0.000 0.218 322 S C 0.697 175.224 174.600 -0.121 0.000 0.977 322 S CA -0.323 57.807 58.200 -0.117 0.000 0.918 322 S CB -0.170 62.986 63.200 -0.074 0.000 0.806 322 S HN 0.050 nan 8.310 nan 0.000 0.496 323 K N 0.816 121.110 120.400 -0.176 0.000 2.313 323 K HA 0.493 4.813 4.320 0.000 0.000 0.235 323 K C -1.373 175.138 176.600 -0.148 0.000 1.035 323 K CA -0.947 55.250 56.287 -0.151 0.000 0.868 323 K CB 0.689 33.087 32.500 -0.170 0.000 1.232 323 K HN 0.110 nan 8.250 nan 0.000 0.459 324 D N 1.345 121.656 120.400 -0.150 0.000 2.225 324 D HA 0.254 4.894 4.640 0.000 0.000 0.249 324 D C -0.226 175.923 176.300 -0.252 0.000 1.052 324 D CA -0.328 53.568 54.000 -0.174 0.000 0.909 324 D CB 1.058 41.760 40.800 -0.162 0.000 1.186 324 D HN 0.205 nan 8.370 nan 0.000 0.431 325 L N 1.809 122.847 121.223 -0.308 0.000 2.349 325 L HA 0.409 4.749 4.340 0.000 0.000 0.275 325 L C 0.290 176.855 176.870 -0.508 0.000 1.115 325 L CA -0.346 54.222 54.840 -0.452 0.000 0.820 325 L CB 0.578 42.316 42.059 -0.535 0.000 1.135 325 L HN 0.147 nan 8.230 nan 0.000 0.445 326 I N 1.927 122.088 120.570 -0.681 0.000 2.740 326 I HA 0.706 4.876 4.170 0.000 0.000 0.303 326 I C -0.281 175.365 176.117 -0.785 0.000 1.044 326 I CA -0.598 60.248 61.300 -0.757 0.000 1.064 326 I CB 2.149 39.574 38.000 -0.959 0.000 1.249 326 I HN 0.632 nan 8.210 nan 0.000 0.433 327 A N 4.432 126.878 122.820 -0.624 0.000 2.385 327 A HA 0.620 4.940 4.320 0.000 0.000 0.290 327 A C -0.938 176.543 177.584 -0.172 0.000 1.094 327 A CA -0.555 51.211 52.037 -0.453 0.000 0.729 327 A CB 0.820 19.318 19.000 -0.837 0.000 1.194 327 A HN 0.725 nan 8.150 nan 0.000 0.442 328 E N 1.631 121.833 120.200 0.004 0.000 2.214 328 E HA 0.657 5.007 4.350 0.000 0.000 0.274 328 E C -1.050 175.613 176.600 0.105 0.000 0.977 328 E CA -0.485 55.962 56.400 0.078 0.000 0.827 328 E CB 2.210 31.994 29.700 0.140 0.000 1.130 328 E HN 0.614 nan 8.360 nan 0.000 0.394 329 I N 2.067 122.715 120.570 0.131 0.000 2.582 329 I HA 0.204 4.374 4.170 0.000 0.000 0.292 329 I C -0.888 175.365 176.117 0.225 0.000 1.066 329 I CA -0.905 60.514 61.300 0.199 0.000 1.053 329 I CB 1.958 40.075 38.000 0.196 0.000 1.241 329 I HN 0.342 nan 8.210 nan 0.000 0.421 330 Q N 4.484 124.433 119.800 0.249 0.000 2.342 330 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 330 Q C -0.729 175.392 176.000 0.202 0.000 1.038 330 Q CA -0.818 55.106 55.803 0.201 0.000 0.832 330 Q CB 2.308 31.125 28.738 0.133 0.000 1.323 330 Q HN 0.330 nan 8.270 nan 0.000 0.448 331 K N 1.737 122.113 120.400 -0.040 0.000 2.258 331 K HA 0.114 4.434 4.320 0.000 0.000 0.284 331 K C -0.035 176.325 176.600 -0.401 0.000 1.051 331 K CA -0.069 55.803 56.287 -0.692 0.000 0.923 331 K CB 0.680 32.767 32.500 -0.688 0.000 1.046 331 K HN 0.554 nan 8.250 nan 0.000 0.474 332 Q N 2.109 121.641 119.800 -0.447 0.000 2.394 332 Q HA 0.193 4.533 4.340 0.000 0.000 0.218 332 Q C 0.377 176.233 176.000 -0.240 0.000 0.907 332 Q CA 0.790 56.468 55.803 -0.208 0.000 0.919 332 Q CB 1.057 29.751 28.738 -0.073 0.000 1.051 332 Q HN 0.982 nan 8.270 nan 0.000 0.538 333 G N -0.846 107.739 108.800 -0.358 0.000 2.539 333 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 333 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 333 G C -0.165 174.619 174.900 -0.194 0.000 1.258 333 G CA 0.291 45.234 45.100 -0.260 0.000 0.846 333 G HN 0.486 nan 8.290 nan 0.000 0.647 334 Q N -1.042 118.673 119.800 -0.141 0.000 2.502 334 Q HA 0.365 4.705 4.340 0.000 0.000 0.273 334 Q C 1.942 177.904 176.000 -0.063 0.000 1.127 334 Q CA 1.963 57.716 55.803 -0.084 0.000 0.952 334 Q CB -2.130 26.566 28.738 -0.070 0.000 1.333 334 Q HN 3.158 nan 8.270 nan 0.000 0.494 335 G N -1.620 107.133 108.800 -0.078 0.000 2.176 335 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 335 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 335 G C -0.012 174.924 174.900 0.061 0.000 1.024 335 G CA 0.969 46.081 45.100 0.021 0.000 0.755 335 G HN 1.590 nan 8.290 nan 0.000 0.507 336 Q N -1.084 118.658 119.800 -0.097 0.000 2.312 336 Q HA 0.647 4.987 4.340 0.000 0.000 0.263 336 Q C -1.105 174.808 176.000 -0.144 0.000 0.995 336 Q CA -1.049 54.748 55.803 -0.010 0.000 0.853 336 Q CB 1.273 29.996 28.738 -0.025 0.000 1.300 336 Q HN 0.291 nan 8.270 nan 0.000 0.448 337 W N 1.185 122.558 121.300 0.122 0.000 3.022 337 W HA 0.407 5.067 4.660 0.000 0.000 0.335 337 W C -0.575 176.046 176.519 0.169 0.000 1.133 337 W CA -0.502 56.940 57.345 0.162 0.000 1.219 337 W CB 1.978 31.576 29.460 0.231 0.000 1.409 337 W HN 0.535 nan 8.180 nan 0.000 0.507 338 T N -0.192 114.559 114.554 0.327 0.000 2.912 338 T HA 0.843 5.193 4.350 0.000 0.000 0.288 338 T C -1.169 173.602 174.700 0.119 0.000 1.030 338 T CA -0.660 61.520 62.100 0.132 0.000 1.020 338 T CB 1.870 70.751 68.868 0.022 0.000 1.056 338 T HN 0.509 nan 8.240 nan 0.000 0.480 339 Y N -0.611 119.622 120.300 -0.112 0.000 2.609 339 Y HA 0.787 5.337 4.550 0.000 0.000 0.336 339 Y C -1.712 174.031 175.900 -0.261 0.000 1.129 339 Y CA -1.420 56.586 58.100 -0.156 0.000 1.040 339 Y CB 1.422 39.872 38.460 -0.017 0.000 1.310 339 Y HN 0.641 nan 8.280 nan 0.000 0.460 340 Q N 2.412 122.196 119.800 -0.027 0.000 2.331 340 Q HA 0.658 4.998 4.340 0.000 0.000 0.272 340 Q C -1.518 174.564 176.000 0.136 0.000 1.062 340 Q CA -0.531 55.251 55.803 -0.034 0.000 0.806 340 Q CB 3.200 31.840 28.738 -0.163 0.000 1.312 340 Q HN 0.762 nan 8.270 nan 0.000 0.431 341 I N 3.478 124.129 120.570 0.135 0.000 2.404 341 I HA 0.633 4.803 4.170 0.000 0.000 0.293 341 I C -1.015 175.108 176.117 0.011 0.000 0.992 341 I CA -1.037 60.244 61.300 -0.033 0.000 1.149 341 I CB 0.809 38.822 38.000 0.022 0.000 1.315 341 I HN 0.690 nan 8.210 nan 0.000 0.446 342 Y N 3.013 123.199 120.300 -0.190 0.000 2.713 342 Y HA 0.406 4.956 4.550 0.000 0.000 0.335 342 Y C -0.496 175.276 175.900 -0.213 0.000 1.222 342 Y CA -0.923 57.073 58.100 -0.174 0.000 1.061 342 Y CB 1.070 39.457 38.460 -0.122 0.000 1.314 342 Y HN 0.456 nan 8.280 nan 0.000 0.453 343 Q N -0.274 119.516 119.800 -0.017 0.000 2.369 343 Q HA 0.267 4.607 4.340 0.000 0.000 0.254 343 Q C -0.715 175.311 176.000 0.043 0.000 0.858 343 Q CA 0.217 55.953 55.803 -0.111 0.000 0.961 343 Q CB 1.172 29.815 28.738 -0.159 0.000 1.119 343 Q HN 0.559 nan 8.270 nan 0.000 0.538 344 E N 1.133 121.425 120.200 0.154 0.000 2.246 344 E HA 0.338 4.688 4.350 0.000 0.000 0.266 344 E C -2.669 173.948 176.600 0.029 0.000 0.880 344 E CA -2.406 54.047 56.400 0.089 0.000 0.762 344 E CB 1.847 31.546 29.700 -0.002 0.000 1.180 344 E HN -0.115 nan 8.360 nan 0.000 0.416 345 P HA -0.068 nan 4.420 nan 0.000 0.259 345 P C -0.284 176.756 177.300 -0.433 0.000 1.163 345 P CA 0.729 63.482 63.100 -0.578 0.000 0.760 345 P CB -0.070 31.419 31.700 -0.352 0.000 0.762 346 F N 0.588 120.315 119.950 -0.372 0.000 2.748 346 F HA -0.266 4.261 4.527 0.000 0.000 0.370 346 F C 0.761 176.438 175.800 -0.205 0.000 0.620 346 F CA 0.870 58.705 58.000 -0.276 0.000 1.233 346 F CB -1.576 37.254 39.000 -0.283 0.000 1.708 346 F HN 0.357 nan 8.300 nan 0.000 0.298 347 K N 1.373 121.746 120.400 -0.045 0.000 3.045 347 K HA 0.244 4.564 4.320 0.000 0.000 0.214 347 K C -0.221 176.416 176.600 0.061 0.000 1.213 347 K CA -0.502 55.793 56.287 0.014 0.000 1.111 347 K CB 0.082 32.590 32.500 0.014 0.000 1.454 347 K HN 0.065 nan 8.250 nan 0.000 0.498 348 N N 1.556 120.301 118.700 0.075 0.000 2.412 348 N HA -0.017 4.723 4.740 0.000 0.000 0.254 348 N C 1.053 176.663 175.510 0.166 0.000 1.232 348 N CA 0.202 53.345 53.050 0.154 0.000 0.880 348 N CB 0.853 39.440 38.487 0.166 0.000 1.076 348 N HN 0.270 nan 8.380 nan 0.000 0.458 349 L N 0.425 121.757 121.223 0.182 0.000 2.307 349 L HA 0.165 4.505 4.340 0.000 0.000 0.211 349 L C 0.976 178.041 176.870 0.325 0.000 1.099 349 L CA 0.657 55.657 54.840 0.266 0.000 0.816 349 L CB 0.018 42.232 42.059 0.258 0.000 0.952 349 L HN 0.519 nan 8.230 nan 0.000 0.455 350 K N 0.047 120.610 120.400 0.272 0.000 2.587 350 K HA 0.336 4.656 4.320 0.000 0.000 0.276 350 K C -1.411 175.251 176.600 0.105 0.000 0.956 350 K CA -0.442 55.977 56.287 0.221 0.000 0.857 350 K CB 2.158 34.838 32.500 0.301 0.000 1.431 350 K HN -0.101 nan 8.250 nan 0.000 0.420 351 T N -0.121 114.428 114.554 -0.008 0.000 3.011 351 T HA 0.707 5.057 4.350 0.000 0.000 0.303 351 T C -0.134 174.351 174.700 -0.360 0.000 0.997 351 T CA -0.453 61.513 62.100 -0.224 0.000 1.007 351 T CB 1.535 70.339 68.868 -0.107 0.000 1.017 351 T HN 0.654 nan 8.240 nan 0.000 0.443 352 G N 1.261 109.523 108.800 -0.897 0.000 3.257 352 G HA2 0.768 4.728 3.960 0.000 0.000 0.205 352 G HA3 0.768 4.728 3.960 0.000 0.000 0.205 352 G C -1.364 173.142 174.900 -0.656 0.000 1.234 352 G CA -1.140 43.490 45.100 -0.784 0.000 0.918 352 G HN 0.842 nan 8.290 nan 0.000 0.602 353 K N -0.302 119.953 120.400 -0.241 0.000 2.690 353 K HA 0.211 4.531 4.320 0.000 0.000 0.305 353 K C -1.986 174.784 176.600 0.284 0.000 1.200 353 K CA -0.654 55.676 56.287 0.071 0.000 1.071 353 K CB 1.197 33.727 32.500 0.050 0.000 1.366 353 K HN 0.511 nan 8.250 nan 0.000 0.513 354 Y N 2.452 122.952 120.300 0.334 0.000 2.397 354 Y HA 0.399 4.949 4.550 0.000 0.000 0.335 354 Y C 0.228 176.276 175.900 0.246 0.000 1.213 354 Y CA 1.160 59.404 58.100 0.240 0.000 1.391 354 Y CB 1.534 40.095 38.460 0.168 0.000 1.293 354 Y HN 0.614 nan 8.280 nan 0.000 0.557 355 A N 5.364 127.990 122.820 -0.323 0.000 2.449 355 A HA 0.276 4.596 4.320 0.000 0.000 0.238 355 A C 0.233 177.629 177.584 -0.314 0.000 1.009 355 A CA -0.593 51.348 52.037 -0.160 0.000 1.136 355 A CB -0.154 18.839 19.000 -0.011 0.000 1.152 355 A HN 0.728 nan 8.150 nan 0.000 0.469 356 R N -1.919 118.133 120.500 -0.748 0.000 2.738 356 R HA 0.526 4.866 4.340 0.000 0.000 0.275 356 R C 1.283 177.441 176.300 -0.237 0.000 1.121 356 R CA 0.354 56.178 56.100 -0.460 0.000 1.207 356 R CB -0.070 29.945 30.300 -0.474 0.000 1.141 356 R HN 1.259 nan 8.270 nan 0.000 0.571 357 M N -0.084 119.494 119.600 -0.036 0.000 2.212 357 M HA -0.211 4.269 4.480 0.000 0.000 0.193 357 M C -0.179 176.176 176.300 0.092 0.000 0.493 357 M CA 1.978 57.346 55.300 0.114 0.000 0.427 357 M CB -2.467 30.295 32.600 0.270 0.000 1.120 357 M HN 0.676 nan 8.290 nan 0.000 0.929 358 R N -0.158 120.363 120.500 0.035 0.000 2.643 358 R HA 0.903 5.243 4.340 0.000 0.000 0.272 358 R C 1.255 177.580 176.300 0.042 0.000 0.995 358 R CA 0.065 56.181 56.100 0.027 0.000 1.032 358 R CB 1.231 31.528 30.300 -0.004 0.000 1.126 358 R HN 2.116 nan 8.270 nan 0.000 0.505 359 G N 1.000 109.821 108.800 0.034 0.000 5.259 359 G HA2 -0.310 3.650 3.960 0.000 0.000 0.288 359 G HA3 -0.310 3.650 3.960 0.000 0.000 0.288 359 G C -0.218 174.710 174.900 0.046 0.000 1.534 359 G CA -0.012 45.107 45.100 0.031 0.000 1.031 359 G HN 1.055 nan 8.290 nan 0.000 0.724 360 A N 0.895 123.750 122.820 0.060 0.000 2.412 360 A HA 0.774 5.095 4.320 0.000 0.000 0.334 360 A C -0.328 177.333 177.584 0.128 0.000 1.419 360 A CA 0.922 52.998 52.037 0.065 0.000 0.930 360 A CB -0.069 18.949 19.000 0.030 0.000 1.149 360 A HN 1.671 nan 8.150 nan 0.000 0.515 361 H N 0.418 119.493 119.070 0.008 0.000 3.041 361 H HA 0.496 5.052 4.556 0.000 0.000 0.293 361 H C -0.710 174.626 175.328 0.014 0.000 1.166 361 H CA 0.236 56.290 56.048 0.011 0.000 1.529 361 H CB 0.967 30.742 29.762 0.023 0.000 2.050 361 H HN 0.759 nan 8.280 nan 0.000 0.505 362 T N 3.483 118.286 114.554 0.415 0.000 3.133 362 T HA 0.282 4.632 4.350 0.000 0.000 0.368 362 T C -0.596 174.191 174.700 0.144 0.000 1.190 362 T CA -0.700 61.501 62.100 0.169 0.000 1.282 362 T CB 0.154 69.073 68.868 0.086 0.000 1.042 362 T HN 0.470 nan 8.240 nan 0.000 0.536 363 N N 2.542 121.257 118.700 0.024 0.000 3.357 363 N HA 0.116 4.856 4.740 0.000 0.000 0.206 363 N C -0.425 175.035 175.510 -0.084 0.000 1.458 363 N CA -0.353 52.679 53.050 -0.030 0.000 0.776 363 N CB 1.145 39.649 38.487 0.029 0.000 1.626 363 N HN 0.302 nan 8.380 nan 0.000 0.644 364 D N 0.962 121.384 120.400 0.037 0.000 2.106 364 D HA -0.125 4.515 4.640 0.000 0.000 0.191 364 D C 1.924 178.283 176.300 0.097 0.000 0.997 364 D CA 1.381 55.508 54.000 0.210 0.000 0.834 364 D CB 0.272 41.245 40.800 0.289 0.000 0.956 364 D HN 0.359 nan 8.370 nan 0.000 0.448 365 V N 0.756 120.697 119.914 0.045 0.000 2.287 365 V HA -0.274 3.847 4.120 0.000 0.000 0.248 365 V C 2.414 178.397 176.094 -0.184 0.000 1.053 365 V CA 1.875 64.201 62.300 0.044 0.000 1.027 365 V CB -0.492 31.414 31.823 0.138 0.000 0.646 365 V HN 0.201 nan 8.190 nan 0.000 0.447 366 K N -0.352 119.747 120.400 -0.503 0.000 2.057 366 K HA -0.238 4.082 4.320 0.000 0.000 0.207 366 K C 2.282 178.654 176.600 -0.381 0.000 1.049 366 K CA 1.737 57.494 56.287 -0.883 0.000 0.931 366 K CB -0.132 31.805 32.500 -0.937 0.000 0.714 366 K HN 0.532 nan 8.250 nan 0.000 0.440 367 Q N 0.163 119.798 119.800 -0.275 0.000 2.046 367 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 367 Q C 2.112 177.803 176.000 -0.516 0.000 0.975 367 Q CA 1.338 57.002 55.803 -0.232 0.000 0.836 367 Q CB -0.093 28.622 28.738 -0.037 0.000 0.896 367 Q HN 0.258 nan 8.270 nan 0.000 0.428 368 L N 0.121 120.982 121.223 -0.603 0.000 2.201 368 L HA -0.105 4.235 4.340 0.000 0.000 0.212 368 L C 1.906 178.629 176.870 -0.245 0.000 1.105 368 L CA 1.729 56.158 54.840 -0.685 0.000 0.775 368 L CB -0.363 41.448 42.059 -0.415 0.000 0.913 368 L HN 0.079 nan 8.230 nan 0.000 0.440 369 T N -0.851 113.671 114.554 -0.054 0.000 2.978 369 T HA -0.057 4.293 4.350 0.000 0.000 0.262 369 T C 1.615 176.281 174.700 -0.057 0.000 1.063 369 T CA 1.255 63.444 62.100 0.149 0.000 1.140 369 T CB -0.028 68.956 68.868 0.192 0.000 0.886 369 T HN 0.459 nan 8.240 nan 0.000 0.470 370 E N 1.070 121.132 120.200 -0.229 0.000 2.158 370 E HA 0.088 4.438 4.350 0.000 0.000 0.191 370 E C 2.513 178.742 176.600 -0.618 0.000 0.982 370 E CA 0.656 56.868 56.400 -0.313 0.000 0.823 370 E CB -0.082 29.520 29.700 -0.163 0.000 0.766 370 E HN 0.427 nan 8.360 nan 0.000 0.468 371 A N 1.227 123.512 122.820 -0.892 0.000 1.855 371 A HA -0.138 4.182 4.320 0.000 0.000 0.215 371 A C 2.518 179.748 177.584 -0.589 0.000 1.191 371 A CA 1.078 52.452 52.037 -1.105 0.000 0.613 371 A CB -0.828 17.613 19.000 -0.932 0.000 0.829 371 A HN 0.101 nan 8.150 nan 0.000 0.442 372 V N 0.113 119.751 119.914 -0.461 0.000 2.324 372 V HA -0.375 3.745 4.120 0.000 0.000 0.250 372 V C 2.684 178.660 176.094 -0.196 0.000 1.060 372 V CA 2.511 64.506 62.300 -0.509 0.000 1.042 372 V CB -0.898 30.611 31.823 -0.522 0.000 0.650 372 V HN 0.671 nan 8.190 nan 0.000 0.450 373 Q N -0.838 118.894 119.800 -0.114 0.000 2.172 373 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 373 Q C 2.437 178.496 176.000 0.097 0.000 0.964 373 Q CA 1.073 56.908 55.803 0.053 0.000 0.855 373 Q CB -0.198 28.335 28.738 -0.342 0.000 0.918 373 Q HN 0.403 nan 8.270 nan 0.000 0.444 374 K N 1.394 121.726 120.400 -0.113 0.000 2.062 374 K HA -0.084 4.236 4.320 0.000 0.000 0.205 374 K C 1.778 178.279 176.600 -0.164 0.000 1.051 374 K CA 1.068 57.293 56.287 -0.104 0.000 0.941 374 K CB -0.145 32.235 32.500 -0.200 0.000 0.719 374 K HN 0.229 nan 8.250 nan 0.000 0.440 375 I N 0.925 121.352 120.570 -0.237 0.000 2.286 375 I HA -0.232 3.938 4.170 0.000 0.000 0.248 375 I C 2.022 178.097 176.117 -0.069 0.000 1.115 375 I CA 1.283 62.410 61.300 -0.289 0.000 1.392 375 I CB -0.348 37.469 38.000 -0.304 0.000 1.065 375 I HN 0.129 nan 8.210 nan 0.000 0.418 376 T N -0.151 114.465 114.554 0.102 0.000 2.777 376 T HA -0.143 4.207 4.350 0.000 0.000 0.266 376 T C 1.936 176.537 174.700 -0.164 0.000 1.040 376 T CA 1.914 64.006 62.100 -0.014 0.000 1.141 376 T CB -0.324 68.525 68.868 -0.033 0.000 0.868 376 T HN 0.331 nan 8.240 nan 0.000 0.444 377 T N 2.019 116.596 114.554 0.038 0.000 2.720 377 T HA -0.099 4.251 4.350 0.000 0.000 0.268 377 T C 1.943 176.680 174.700 0.061 0.000 1.037 377 T CA 1.228 63.424 62.100 0.159 0.000 1.144 377 T CB -0.260 68.828 68.868 0.367 0.000 0.864 377 T HN 0.517 nan 8.240 nan 0.000 0.444 378 E N 0.604 120.739 120.200 -0.108 0.000 2.110 378 E HA -0.088 4.262 4.350 0.000 0.000 0.193 378 E C 2.446 179.004 176.600 -0.070 0.000 0.988 378 E CA 1.024 57.274 56.400 -0.251 0.000 0.804 378 E CB -0.148 29.140 29.700 -0.688 0.000 0.745 378 E HN 0.307 nan 8.360 nan 0.000 0.458 379 S N 0.184 115.839 115.700 -0.075 0.000 2.402 379 S HA -0.099 4.371 4.470 0.000 0.000 0.229 379 S C 1.882 176.427 174.600 -0.093 0.000 1.021 379 S CA 0.679 58.913 58.200 0.055 0.000 0.974 379 S CB -0.085 63.124 63.200 0.015 0.000 0.800 379 S HN 0.164 nan 8.310 nan 0.000 0.484 380 I N 0.628 121.023 120.570 -0.290 0.000 2.162 380 I HA -0.091 4.079 4.170 0.000 0.000 0.238 380 I C 2.257 178.123 176.117 -0.418 0.000 1.076 380 I CA 0.839 61.828 61.300 -0.519 0.000 1.353 380 I CB -0.605 36.959 38.000 -0.726 0.000 1.063 380 I HN 0.126 nan 8.210 nan 0.000 0.408 381 V N 1.438 121.215 119.914 -0.228 0.000 2.439 381 V HA -0.311 3.809 4.120 0.000 0.000 0.253 381 V C 2.192 178.306 176.094 0.034 0.000 1.074 381 V CA 2.004 64.274 62.300 -0.050 0.000 1.076 381 V CB -0.476 31.466 31.823 0.198 0.000 0.664 381 V HN 0.363 nan 8.190 nan 0.000 0.461 382 I N -2.453 118.021 120.570 -0.161 0.000 2.628 382 I HA -0.066 4.104 4.170 0.000 0.000 0.255 382 I C 1.928 177.690 176.117 -0.593 0.000 1.119 382 I CA 1.117 62.131 61.300 -0.477 0.000 1.448 382 I CB -0.081 37.287 38.000 -1.053 0.000 1.133 382 I HN 0.382 nan 8.210 nan 0.000 0.438 383 W N 0.357 121.428 121.300 -0.382 0.000 2.725 383 W HA 0.366 5.026 4.660 0.000 0.000 0.336 383 W C 1.125 177.140 176.519 -0.841 0.000 1.012 383 W CA 0.448 57.448 57.345 -0.575 0.000 1.566 383 W CB -0.002 28.975 29.460 -0.805 0.000 1.068 383 W HN 0.230 nan 8.180 nan 0.000 0.546 384 G N 2.910 111.152 108.800 -0.929 0.000 2.272 384 G HA2 -0.303 3.657 3.960 0.000 0.000 0.280 384 G HA3 -0.303 3.657 3.960 0.000 0.000 0.280 384 G C -0.051 174.623 174.900 -0.376 0.000 1.067 384 G CA 0.961 45.565 45.100 -0.827 0.000 0.902 384 G HN 0.214 nan 8.290 nan 0.000 0.500 385 K N 0.041 120.209 120.400 -0.385 0.000 2.575 385 K HA 0.463 4.783 4.320 0.000 0.000 0.255 385 K C 0.335 176.739 176.600 -0.326 0.000 0.953 385 K CA -0.076 56.059 56.287 -0.253 0.000 0.840 385 K CB 0.806 33.262 32.500 -0.073 0.000 1.303 385 K HN 0.482 nan 8.250 nan 0.000 0.438 386 T N 1.957 116.294 114.554 -0.361 0.000 2.918 386 T HA 0.424 4.774 4.350 0.000 0.000 0.302 386 T C -2.021 172.535 174.700 -0.240 0.000 1.045 386 T CA -0.917 60.992 62.100 -0.318 0.000 1.114 386 T CB 0.904 69.625 68.868 -0.244 0.000 0.965 386 T HN 0.398 nan 8.240 nan 0.000 0.540 387 P HA 0.417 nan 4.420 nan 0.000 0.283 387 P C -1.211 175.853 177.300 -0.392 0.000 1.278 387 P CA -0.906 61.928 63.100 -0.443 0.000 0.834 387 P CB 0.997 32.297 31.700 -0.668 0.000 1.150 388 K N 0.778 120.944 120.400 -0.390 0.000 2.240 388 K HA 0.420 4.740 4.320 0.000 0.000 0.271 388 K C -1.144 175.274 176.600 -0.304 0.000 1.018 388 K CA -0.267 55.884 56.287 -0.226 0.000 0.874 388 K CB -0.298 32.083 32.500 -0.198 0.000 1.098 388 K HN 0.140 nan 8.250 nan 0.000 0.458 389 F N 2.640 122.508 119.950 -0.136 0.000 2.371 389 F HA 0.370 4.897 4.527 0.000 0.000 0.329 389 F C 0.629 176.302 175.800 -0.210 0.000 1.107 389 F CA -0.283 57.614 58.000 -0.172 0.000 1.137 389 F CB 1.323 40.215 39.000 -0.179 0.000 1.214 389 F HN 0.309 nan 8.300 nan 0.000 0.536 390 K N 4.063 124.463 120.400 0.001 0.000 2.484 390 K HA 0.365 4.685 4.320 0.000 0.000 0.226 390 K C -1.226 175.327 176.600 -0.078 0.000 1.031 390 K CA -0.294 55.952 56.287 -0.068 0.000 1.026 390 K CB 0.723 33.209 32.500 -0.024 0.000 1.412 390 K HN 0.477 nan 8.250 nan 0.000 0.492 391 L N 4.209 125.286 121.223 -0.243 0.000 2.360 391 L HA 0.194 4.534 4.340 0.000 0.000 0.276 391 L C -1.643 175.192 176.870 -0.058 0.000 1.121 391 L CA -1.697 52.980 54.840 -0.272 0.000 0.845 391 L CB 0.110 41.739 42.059 -0.718 0.000 1.143 391 L HN 0.243 nan 8.230 nan 0.000 0.452 392 P HA 0.256 nan 4.420 nan 0.000 0.225 392 P C -0.518 176.879 177.300 0.163 0.000 1.813 392 P CA 0.340 63.518 63.100 0.129 0.000 1.013 392 P CB 0.590 32.402 31.700 0.187 0.000 1.961 393 I N -0.134 120.529 120.570 0.154 0.000 3.181 393 I HA 0.323 4.493 4.170 0.000 0.000 0.311 393 I C -1.405 174.774 176.117 0.103 0.000 1.287 393 I CA -1.304 60.094 61.300 0.165 0.000 0.958 393 I CB 2.997 41.130 38.000 0.222 0.000 1.294 393 I HN -0.142 nan 8.210 nan 0.000 0.467 394 Q N 3.339 123.149 119.800 0.017 0.000 2.243 394 Q HA 0.227 4.567 4.340 0.000 0.000 0.252 394 Q C 0.757 176.503 176.000 -0.423 0.000 0.909 394 Q CA 0.027 55.755 55.803 -0.125 0.000 0.922 394 Q CB 1.745 30.452 28.738 -0.052 0.000 1.215 394 Q HN 0.523 nan 8.270 nan 0.000 0.427 395 K N 2.408 122.321 120.400 -0.812 0.000 2.015 395 K HA -0.344 3.976 4.320 0.000 0.000 0.220 395 K C 1.018 177.294 176.600 -0.540 0.000 1.055 395 K CA 2.462 57.974 56.287 -1.292 0.000 0.951 395 K CB 0.104 32.185 32.500 -0.698 0.000 0.725 395 K HN 0.713 nan 8.250 nan 0.000 0.449 396 E N -0.109 119.921 120.200 -0.283 0.000 2.097 396 E HA -0.172 4.178 4.350 0.000 0.000 0.196 396 E C 2.014 178.535 176.600 -0.130 0.000 1.000 396 E CA 2.127 58.429 56.400 -0.164 0.000 0.804 396 E CB -0.560 29.072 29.700 -0.113 0.000 0.740 396 E HN 0.435 nan 8.360 nan 0.000 0.454 397 T N 0.378 114.898 114.554 -0.056 0.000 2.674 397 T HA -0.178 4.172 4.350 0.000 0.000 0.265 397 T C 1.368 176.149 174.700 0.135 0.000 1.039 397 T CA 1.224 63.371 62.100 0.078 0.000 1.150 397 T CB -0.485 68.484 68.868 0.168 0.000 0.864 397 T HN 0.407 nan 8.240 nan 0.000 0.427 398 W N 2.308 123.569 121.300 -0.065 0.000 2.358 398 W HA -0.107 4.553 4.660 0.000 0.000 0.303 398 W C 1.580 178.165 176.519 0.111 0.000 1.208 398 W CA 1.291 58.648 57.345 0.020 0.000 1.274 398 W CB -0.192 29.244 29.460 -0.041 0.000 1.138 398 W HN 0.420 nan 8.180 nan 0.000 0.515 399 E N -0.520 119.731 120.200 0.086 0.000 2.347 399 E HA -0.117 4.233 4.350 0.000 0.000 0.196 399 E C 1.980 178.410 176.600 -0.283 0.000 1.008 399 E CA 1.504 57.916 56.400 0.020 0.000 0.852 399 E CB -0.078 29.625 29.700 0.004 0.000 0.783 399 E HN 0.165 nan 8.360 nan 0.000 0.505 400 T N -0.340 113.960 114.554 -0.425 0.000 2.851 400 T HA -0.098 4.252 4.350 0.000 0.000 0.262 400 T C 1.190 175.389 174.700 -0.835 0.000 1.043 400 T CA 1.026 62.644 62.100 -0.802 0.000 1.140 400 T CB -0.162 67.914 68.868 -1.320 0.000 0.872 400 T HN 0.389 nan 8.240 nan 0.000 0.446 401 W N 0.519 121.712 121.300 -0.178 0.000 2.792 401 W HA 0.261 4.921 4.660 0.000 0.000 0.262 401 W C 2.231 178.576 176.519 -0.291 0.000 1.212 401 W CA -1.045 56.190 57.345 -0.184 0.000 1.433 401 W CB -0.468 29.013 29.460 0.035 0.000 1.004 401 W HN 0.236 nan 8.180 nan 0.000 0.608 402 W N 2.526 123.591 121.300 -0.392 0.000 2.290 402 W HA -0.332 4.329 4.660 0.000 0.000 0.318 402 W C 1.628 178.001 176.519 -0.244 0.000 1.248 402 W CA 2.543 59.508 57.345 -0.633 0.000 1.263 402 W CB -1.900 26.538 29.460 -1.704 0.000 1.147 402 W HN 0.009 nan 8.180 nan 0.000 0.494 403 T N -1.041 112.786 114.554 -1.212 0.000 3.098 403 T HA -0.146 4.204 4.350 0.000 0.000 0.266 403 T C 1.333 175.867 174.700 -0.276 0.000 1.145 403 T CA 1.634 63.147 62.100 -0.978 0.000 1.092 403 T CB -0.355 67.694 68.868 -1.365 0.000 0.908 403 T HN 0.139 nan 8.240 nan 0.000 0.526 404 E N 0.138 120.118 120.200 -0.365 0.000 2.478 404 E HA 0.159 4.509 4.350 0.000 0.000 0.194 404 E C 0.228 176.455 176.600 -0.622 0.000 1.045 404 E CA 0.375 56.486 56.400 -0.482 0.000 0.868 404 E CB -0.073 29.227 29.700 -0.667 0.000 0.885 404 E HN 0.867 nan 8.360 nan 0.000 0.505 405 Y N -2.458 117.913 120.300 0.118 0.000 2.563 405 Y HA 0.212 4.762 4.550 0.000 0.000 0.250 405 Y C 0.329 176.325 175.900 0.159 0.000 1.126 405 Y CA -0.891 57.273 58.100 0.108 0.000 1.231 405 Y CB 0.128 38.632 38.460 0.073 0.000 1.288 405 Y HN 0.001 nan 8.280 nan 0.000 0.537 406 W N 3.554 124.968 121.300 0.189 0.000 2.190 406 W HA 0.112 4.772 4.660 0.000 0.000 0.330 406 W C 0.180 176.758 176.519 0.098 0.000 1.299 406 W CA 0.783 58.270 57.345 0.237 0.000 1.215 406 W CB 0.945 30.684 29.460 0.464 0.000 1.147 406 W HN 0.245 nan 8.180 nan 0.000 0.563 407 Q N 2.820 122.219 119.800 -0.670 0.000 2.040 407 Q HA 0.171 4.511 4.340 0.000 0.000 0.212 407 Q C 0.109 175.743 176.000 -0.611 0.000 0.766 407 Q CA -0.191 55.335 55.803 -0.462 0.000 0.967 407 Q CB 1.339 29.841 28.738 -0.393 0.000 1.202 407 Q HN 0.375 nan 8.270 nan 0.000 0.446 408 A N 0.918 123.123 122.820 -1.024 0.000 2.279 408 A HA 0.374 4.694 4.320 0.000 0.000 0.303 408 A C 1.036 178.363 177.584 -0.429 0.000 1.108 408 A CA -0.075 51.358 52.037 -1.006 0.000 0.830 408 A CB 0.530 18.317 19.000 -2.023 0.000 1.106 408 A HN 0.193 nan 8.150 nan 0.000 0.493 409 T N -1.607 112.661 114.554 -0.477 0.000 3.107 409 T HA 0.187 4.537 4.350 0.000 0.000 0.249 409 T C 0.212 174.985 174.700 0.121 0.000 1.096 409 T CA -0.091 61.952 62.100 -0.094 0.000 1.012 409 T CB -0.519 68.330 68.868 -0.032 0.000 0.977 409 T HN 0.666 nan 8.240 nan 0.000 0.527 410 W N 0.057 121.626 121.300 0.448 0.000 2.902 410 W HA 0.771 5.431 4.660 0.000 0.000 0.346 410 W C -1.461 175.404 176.519 0.577 0.000 1.139 410 W CA -1.962 55.647 57.345 0.440 0.000 1.139 410 W CB 0.858 30.589 29.460 0.451 0.000 1.439 410 W HN -0.140 nan 8.180 nan 0.000 0.558 411 I N 2.995 124.019 120.570 0.758 0.000 2.512 411 I HA 0.244 4.414 4.170 0.000 0.000 0.287 411 I C -2.113 174.181 176.117 0.294 0.000 1.069 411 I CA -2.057 59.492 61.300 0.416 0.000 1.056 411 I CB 2.571 40.610 38.000 0.064 0.000 1.229 411 I HN -0.009 nan 8.210 nan 0.000 0.429 412 P HA 0.304 nan 4.420 nan 0.000 0.281 412 P C -0.899 176.336 177.300 -0.110 0.000 1.281 412 P CA -0.502 62.716 63.100 0.197 0.000 0.811 412 P CB 1.052 33.019 31.700 0.444 0.000 1.154 413 E N -0.082 120.072 120.200 -0.077 0.000 2.373 413 E HA 0.323 4.673 4.350 0.000 0.000 0.263 413 E C -0.476 176.081 176.600 -0.072 0.000 1.073 413 E CA 0.317 56.576 56.400 -0.234 0.000 0.894 413 E CB 0.450 30.065 29.700 -0.141 0.000 1.008 413 E HN 0.510 nan 8.360 nan 0.000 0.420 414 W N 0.093 121.261 121.300 -0.220 0.000 3.059 414 W HA 0.477 5.137 4.660 0.000 0.000 0.329 414 W C -1.215 174.990 176.519 -0.522 0.000 1.246 414 W CA -0.970 56.151 57.345 -0.374 0.000 1.190 414 W CB 0.103 29.221 29.460 -0.571 0.000 1.423 414 W HN 0.522 nan 8.180 nan 0.000 0.571 415 E N 0.515 120.542 120.200 -0.288 0.000 2.429 415 E HA 0.751 5.101 4.350 0.000 0.000 0.276 415 E C -1.898 174.272 176.600 -0.717 0.000 0.953 415 E CA -1.085 55.057 56.400 -0.431 0.000 0.787 415 E CB 2.496 32.102 29.700 -0.158 0.000 1.307 415 E HN 0.298 nan 8.360 nan 0.000 0.458 416 F N 0.800 120.722 119.950 -0.047 0.000 2.443 416 F HA 0.539 5.066 4.527 0.000 0.000 0.335 416 F C 0.358 176.140 175.800 -0.030 0.000 1.104 416 F CA -0.731 57.219 58.000 -0.083 0.000 1.013 416 F CB 1.950 40.904 39.000 -0.076 0.000 1.136 416 F HN 0.487 nan 8.300 nan 0.000 0.470 417 V N -0.416 119.575 119.914 0.129 0.000 3.139 417 V HA 0.673 4.793 4.120 0.000 0.000 0.310 417 V C -1.160 174.991 176.094 0.095 0.000 1.260 417 V CA -0.942 61.414 62.300 0.094 0.000 1.064 417 V CB 2.282 34.142 31.823 0.062 0.000 1.160 417 V HN 0.679 nan 8.190 nan 0.000 0.470 418 N N 0.900 119.647 118.700 0.077 0.000 2.540 418 N HA 0.446 5.186 4.740 0.000 0.000 0.275 418 N C -0.898 174.650 175.510 0.064 0.000 1.053 418 N CA -0.262 52.829 53.050 0.068 0.000 0.876 418 N CB 1.775 40.297 38.487 0.058 0.000 1.284 418 N HN 0.877 nan 8.380 nan 0.000 0.518 419 T N 2.945 117.539 114.554 0.066 0.000 2.794 419 T HA 0.365 4.715 4.350 0.000 0.000 0.296 419 T C -1.176 173.548 174.700 0.041 0.000 0.949 419 T CA -0.554 61.583 62.100 0.062 0.000 1.101 419 T CB 1.310 70.222 68.868 0.073 0.000 0.905 419 T HN 0.392 nan 8.240 nan 0.000 0.516 420 P HA 0.459 nan 4.420 nan 0.000 0.340 420 P C -2.040 175.255 177.300 -0.009 0.000 1.299 420 P CA -0.767 62.341 63.100 0.013 0.000 0.813 420 P CB -0.211 31.500 31.700 0.018 0.000 1.911 421 P HA 0.042 nan 4.420 nan 0.000 0.247 421 P C 1.390 178.611 177.300 -0.132 0.000 1.225 421 P CA 0.135 63.194 63.100 -0.069 0.000 0.768 421 P CB -0.051 31.606 31.700 -0.071 0.000 1.020 422 L N 1.141 122.301 121.223 -0.106 0.000 2.265 422 L HA -0.126 4.214 4.340 0.000 0.000 0.215 422 L C 2.362 179.219 176.870 -0.022 0.000 1.117 422 L CA 1.284 56.035 54.840 -0.148 0.000 0.782 422 L CB -1.016 41.055 42.059 0.019 0.000 0.914 422 L HN -0.103 nan 8.230 nan 0.000 0.441 423 V N -2.511 117.426 119.914 0.038 0.000 2.358 423 V HA -0.233 3.887 4.120 0.000 0.000 0.246 423 V C 2.631 178.769 176.094 0.073 0.000 1.047 423 V CA 1.772 64.138 62.300 0.110 0.000 1.035 423 V CB -1.170 30.685 31.823 0.052 0.000 0.658 423 V HN 0.421 nan 8.190 nan 0.000 0.452 424 K N 1.773 122.160 120.400 -0.021 0.000 2.074 424 K HA -0.113 4.207 4.320 0.000 0.000 0.209 424 K C 1.738 178.275 176.600 -0.105 0.000 1.048 424 K CA 2.110 58.386 56.287 -0.019 0.000 0.926 424 K CB -1.184 31.276 32.500 -0.067 0.000 0.713 424 K HN 0.653 nan 8.250 nan 0.000 0.444 425 L N -1.064 119.934 121.223 -0.375 0.000 2.675 425 L HA 0.008 4.348 4.340 0.000 0.000 0.238 425 L C 1.014 177.425 176.870 -0.764 0.000 1.155 425 L CA 0.351 54.743 54.840 -0.748 0.000 0.881 425 L CB -0.411 40.652 42.059 -1.660 0.000 1.008 425 L HN 0.267 nan 8.230 nan 0.000 0.443 426 W N -3.056 118.182 121.300 -0.103 0.000 2.701 426 W HA 0.102 4.762 4.660 0.000 0.000 0.254 426 W C 1.222 177.740 176.519 -0.002 0.000 1.017 426 W CA -0.753 56.579 57.345 -0.021 0.000 1.326 426 W CB 0.242 29.708 29.460 0.009 0.000 0.881 426 W HN -0.029 nan 8.180 nan 0.000 0.647 427 Y N 0.000 120.400 120.300 0.167 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 427 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758