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 1bqm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 nan 31.700 nan 0.000 0.726 2 I N -3.045 117.534 120.570 0.014 0.000 3.237 2 I HA 0.850 5.020 4.170 0.000 0.000 0.308 2 I C -0.064 176.068 176.117 0.025 0.000 1.093 2 I CA -0.842 60.471 61.300 0.021 0.000 1.001 2 I CB 2.420 40.433 38.000 0.022 0.000 1.245 2 I HN 0.010 nan 8.210 nan 0.000 0.485 3 S N 0.468 116.189 115.700 0.034 0.000 2.293 3 S HA 0.506 4.976 4.470 0.000 0.000 0.154 3 S C -2.669 171.960 174.600 0.048 0.000 1.602 3 S CA -0.838 57.386 58.200 0.038 0.000 1.260 3 S CB -0.240 62.985 63.200 0.041 0.000 1.270 3 S HN 0.570 nan 8.310 nan 0.000 0.416 4 P HA 0.392 nan 4.420 nan 0.000 0.270 4 P C -0.143 177.188 177.300 0.053 0.000 1.242 4 P CA -0.239 62.891 63.100 0.050 0.000 0.768 4 P CB 0.424 32.149 31.700 0.041 0.000 0.820 5 I N 0.425 121.033 120.570 0.064 0.000 4.771 5 I HA 0.401 4.571 4.170 0.000 0.000 0.197 5 I C 0.672 176.827 176.117 0.063 0.000 1.440 5 I CA -0.947 60.392 61.300 0.064 0.000 1.385 5 I CB 0.335 38.381 38.000 0.077 0.000 1.556 5 I HN 0.260 nan 8.210 nan 0.000 0.583 6 E N 0.485 120.725 120.200 0.066 0.000 2.244 6 E HA 0.395 4.746 4.350 0.000 0.000 0.266 6 E C -1.482 175.165 176.600 0.077 0.000 0.914 6 E CA -0.588 55.849 56.400 0.063 0.000 0.794 6 E CB 1.957 31.688 29.700 0.050 0.000 1.210 6 E HN 0.611 nan 8.360 nan 0.000 0.414 7 T N -0.652 113.948 114.554 0.077 0.000 2.829 7 T HA 0.426 4.777 4.350 0.000 0.000 0.280 7 T C -0.310 174.444 174.700 0.091 0.000 0.999 7 T CA -0.850 61.306 62.100 0.094 0.000 0.983 7 T CB 1.302 70.230 68.868 0.099 0.000 0.968 7 T HN 0.145 nan 8.240 nan 0.000 0.446 8 V N 4.517 124.500 119.914 0.114 0.000 2.372 8 V HA 0.266 4.386 4.120 0.000 0.000 0.261 8 V C -2.063 174.125 176.094 0.157 0.000 1.055 8 V CA -1.646 60.727 62.300 0.120 0.000 0.930 8 V CB 0.042 31.959 31.823 0.158 0.000 1.031 8 V HN 0.805 nan 8.190 nan 0.000 0.479 9 P HA 0.034 nan 4.420 nan 0.000 0.255 9 P C -0.471 176.937 177.300 0.180 0.000 1.173 9 P CA 0.406 63.578 63.100 0.120 0.000 0.780 9 P CB 0.186 31.938 31.700 0.087 0.000 0.758 10 V N 4.984 124.943 119.914 0.076 0.000 2.394 10 V HA 0.434 4.554 4.120 0.000 0.000 0.282 10 V C 0.450 176.457 176.094 -0.145 0.000 1.031 10 V CA -0.195 62.050 62.300 -0.091 0.000 0.881 10 V CB 1.455 32.813 31.823 -0.775 0.000 0.982 10 V HN 0.360 nan 8.190 nan 0.000 0.451 11 K N 2.906 123.328 120.400 0.035 0.000 2.409 11 K HA 0.721 5.042 4.320 0.000 0.000 0.252 11 K C -1.003 175.701 176.600 0.173 0.000 1.036 11 K CA -0.709 55.653 56.287 0.125 0.000 0.871 11 K CB 1.815 34.430 32.500 0.191 0.000 1.374 11 K HN 0.531 nan 8.250 nan 0.000 0.459 12 L N 1.412 122.764 121.223 0.215 0.000 2.399 12 L HA 0.389 4.730 4.340 0.000 0.000 0.266 12 L C 0.477 177.482 176.870 0.225 0.000 1.114 12 L CA -0.517 54.438 54.840 0.192 0.000 0.804 12 L CB 1.101 43.228 42.059 0.114 0.000 1.146 12 L HN 0.483 nan 8.230 nan 0.000 0.451 13 K N 2.455 122.967 120.400 0.187 0.000 2.380 13 K HA 0.090 4.410 4.320 0.000 0.000 0.267 13 K C -2.102 174.517 176.600 0.031 0.000 0.990 13 K CA -1.248 55.112 56.287 0.122 0.000 0.946 13 K CB 0.500 33.063 32.500 0.106 0.000 0.937 13 K HN 0.208 nan 8.250 nan 0.000 0.491 14 P HA -0.180 nan 4.420 nan 0.000 0.158 14 P C -0.081 177.215 177.300 -0.007 0.000 0.792 14 P CA 1.553 64.616 63.100 -0.061 0.000 1.125 14 P CB -0.629 31.010 31.700 -0.101 0.000 1.321 15 G N 1.424 110.235 108.800 0.019 0.000 2.203 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 15 G C 0.201 175.122 174.900 0.035 0.000 1.012 15 G CA 0.140 45.260 45.100 0.032 0.000 0.749 15 G HN 0.417 nan 8.290 nan 0.000 0.512 16 M N -0.715 118.906 119.600 0.035 0.000 2.371 16 M HA 0.584 5.064 4.480 0.000 0.000 0.301 16 M C 0.481 176.786 176.300 0.009 0.000 1.173 16 M CA -0.494 54.821 55.300 0.025 0.000 1.020 16 M CB 0.950 33.563 32.600 0.022 0.000 1.490 16 M HN 0.218 nan 8.290 nan 0.000 0.485 17 D N -0.651 119.747 120.400 -0.004 0.000 2.525 17 D HA 0.585 5.225 4.640 0.000 0.000 0.249 17 D C -0.500 175.722 176.300 -0.129 0.000 1.072 17 D CA -0.290 53.700 54.000 -0.017 0.000 1.067 17 D CB 1.337 42.185 40.800 0.079 0.000 1.282 17 D HN 0.628 nan 8.370 nan 0.000 0.587 18 G N 0.029 108.754 108.800 -0.125 0.000 2.507 18 G HA2 0.414 4.375 3.960 0.000 0.000 0.271 18 G HA3 0.414 4.375 3.960 0.000 0.000 0.271 18 G C -2.276 172.728 174.900 0.173 0.000 1.189 18 G CA -1.044 43.949 45.100 -0.179 0.000 0.859 18 G HN 0.410 nan 8.290 nan 0.000 0.542 19 P HA 0.183 nan 4.420 nan 0.000 0.271 19 P C -0.727 176.677 177.300 0.174 0.000 1.216 19 P CA 0.030 63.217 63.100 0.146 0.000 0.771 19 P CB 1.102 32.891 31.700 0.148 0.000 0.864 20 K N 2.041 122.503 120.400 0.103 0.000 3.237 20 K HA 0.251 4.572 4.320 0.000 0.000 0.197 20 K C 0.139 176.751 176.600 0.020 0.000 1.133 20 K CA -0.535 55.782 56.287 0.049 0.000 0.944 20 K CB 0.707 33.203 32.500 -0.006 0.000 0.952 20 K HN 0.222 nan 8.250 nan 0.000 0.515 21 V N 0.988 120.926 119.914 0.039 0.000 3.611 21 V HA 0.079 4.199 4.120 0.000 0.000 0.296 21 V C 0.596 176.619 176.094 -0.118 0.000 1.091 21 V CA -0.160 62.150 62.300 0.015 0.000 1.103 21 V CB 0.359 32.234 31.823 0.087 0.000 1.157 21 V HN 0.275 nan 8.190 nan 0.000 0.471 22 K N 0.775 120.996 120.400 -0.298 0.000 2.371 22 K HA 0.428 4.749 4.320 0.000 0.000 0.251 22 K C -0.718 175.380 176.600 -0.836 0.000 0.934 22 K CA -0.985 55.012 56.287 -0.484 0.000 0.798 22 K CB 1.681 33.897 32.500 -0.474 0.000 1.204 22 K HN 0.623 nan 8.250 nan 0.000 0.427 23 Q N 2.023 121.479 119.800 -0.572 0.000 2.286 23 Q HA 0.080 4.420 4.340 0.000 0.000 0.265 23 Q C -1.167 174.500 176.000 -0.556 0.000 1.080 23 Q CA 0.135 55.622 55.803 -0.527 0.000 0.906 23 Q CB 0.159 28.727 28.738 -0.284 0.000 1.227 23 Q HN 0.323 nan 8.270 nan 0.000 0.409 24 W N 6.653 127.927 121.300 -0.043 0.000 2.210 24 W HA 0.234 4.894 4.660 0.000 0.000 0.330 24 W C -1.639 174.851 176.519 -0.047 0.000 1.334 24 W CA -1.721 55.629 57.345 0.008 0.000 1.227 24 W CB -0.010 29.517 29.460 0.111 0.000 1.178 24 W HN 0.561 nan 8.180 nan 0.000 0.560 25 P HA 0.060 nan 4.420 nan 0.000 0.265 25 P C -0.682 176.631 177.300 0.021 0.000 1.193 25 P CA 0.357 63.472 63.100 0.026 0.000 0.765 25 P CB 0.991 32.707 31.700 0.026 0.000 0.823 26 L N 2.019 123.216 121.223 -0.044 0.000 2.330 26 L HA 0.364 4.704 4.340 0.000 0.000 0.271 26 L C 1.291 178.094 176.870 -0.111 0.000 1.013 26 L CA -0.765 54.028 54.840 -0.079 0.000 0.816 26 L CB 1.627 43.621 42.059 -0.109 0.000 1.287 26 L HN 0.324 nan 8.230 nan 0.000 0.435 27 T N -0.120 114.346 114.554 -0.145 0.000 2.616 27 T HA -0.082 4.269 4.350 0.000 0.000 0.327 27 T C 1.023 175.623 174.700 -0.166 0.000 1.049 27 T CA -0.026 61.977 62.100 -0.162 0.000 1.022 27 T CB 0.722 69.470 68.868 -0.200 0.000 1.009 27 T HN 0.720 nan 8.240 nan 0.000 0.535 28 E N 0.279 120.386 120.200 -0.156 0.000 2.024 28 E HA -0.124 4.226 4.350 0.000 0.000 0.190 28 E C 2.206 178.689 176.600 -0.194 0.000 0.974 28 E CA 0.957 57.268 56.400 -0.149 0.000 0.810 28 E CB -0.092 29.541 29.700 -0.111 0.000 0.775 28 E HN 0.803 nan 8.360 nan 0.000 0.453 29 E N 1.034 121.111 120.200 -0.205 0.000 2.147 29 E HA -0.275 4.075 4.350 0.000 0.000 0.199 29 E C 1.996 178.315 176.600 -0.468 0.000 1.005 29 E CA 1.466 57.709 56.400 -0.263 0.000 0.810 29 E CB -0.256 29.326 29.700 -0.198 0.000 0.736 29 E HN 0.148 nan 8.360 nan 0.000 0.460 30 K N 0.443 120.534 120.400 -0.515 0.000 2.097 30 K HA -0.012 4.308 4.320 0.000 0.000 0.205 30 K C 2.202 178.572 176.600 -0.383 0.000 1.050 30 K CA 1.393 57.311 56.287 -0.614 0.000 0.938 30 K CB -0.100 32.102 32.500 -0.496 0.000 0.718 30 K HN 0.231 nan 8.250 nan 0.000 0.442 31 I N 1.042 121.455 120.570 -0.262 0.000 2.614 31 I HA -0.220 3.950 4.170 0.000 0.000 0.258 31 I C 2.126 178.139 176.117 -0.174 0.000 1.189 31 I CA 1.046 62.235 61.300 -0.186 0.000 1.462 31 I CB -0.106 37.805 38.000 -0.149 0.000 1.092 31 I HN 0.108 nan 8.210 nan 0.000 0.442 32 K N 0.982 121.259 120.400 -0.205 0.000 2.076 32 K HA -0.001 4.319 4.320 0.000 0.000 0.204 32 K C 2.321 178.816 176.600 -0.175 0.000 1.051 32 K CA 1.161 57.350 56.287 -0.163 0.000 0.949 32 K CB -0.085 32.327 32.500 -0.147 0.000 0.726 32 K HN 0.251 nan 8.250 nan 0.000 0.443 33 A N 1.391 124.028 122.820 -0.304 0.000 1.972 33 A HA -0.109 4.211 4.320 0.000 0.000 0.219 33 A C 2.004 179.507 177.584 -0.134 0.000 1.169 33 A CA 1.119 52.976 52.037 -0.301 0.000 0.635 33 A CB -0.484 18.037 19.000 -0.799 0.000 0.810 33 A HN 0.149 nan 8.150 nan 0.000 0.446 34 L N -0.336 120.808 121.223 -0.132 0.000 2.156 34 L HA -0.103 4.237 4.340 0.000 0.000 0.208 34 L C 2.250 179.130 176.870 0.017 0.000 1.095 34 L CA 1.076 55.899 54.840 -0.028 0.000 0.770 34 L CB -0.541 41.505 42.059 -0.021 0.000 0.914 34 L HN 0.289 nan 8.230 nan 0.000 0.439 35 V N -0.881 119.022 119.914 -0.020 0.000 2.951 35 V HA -0.143 3.978 4.120 0.000 0.000 0.255 35 V C 2.262 178.366 176.094 0.016 0.000 1.088 35 V CA 0.971 63.275 62.300 0.007 0.000 1.109 35 V CB -0.294 31.507 31.823 -0.037 0.000 0.724 35 V HN 0.433 nan 8.190 nan 0.000 0.471 36 E N 0.573 120.772 120.200 -0.001 0.000 2.072 36 E HA -0.165 4.185 4.350 0.000 0.000 0.191 36 E C 2.143 178.758 176.600 0.024 0.000 0.985 36 E CA 1.358 57.763 56.400 0.009 0.000 0.801 36 E CB -0.017 29.689 29.700 0.010 0.000 0.750 36 E HN 0.602 nan 8.360 nan 0.000 0.452 37 I N 0.086 120.677 120.570 0.035 0.000 2.188 37 I HA -0.278 3.892 4.170 0.000 0.000 0.237 37 I C 2.391 178.522 176.117 0.023 0.000 1.073 37 I CA 0.596 61.918 61.300 0.037 0.000 1.359 37 I CB -0.161 37.875 38.000 0.060 0.000 1.083 37 I HN 0.277 nan 8.210 nan 0.000 0.412 38 C N 0.489 119.835 119.300 0.077 0.000 2.409 38 C HA -0.133 4.327 4.460 0.000 0.000 0.288 38 C C 2.802 177.831 174.990 0.065 0.000 1.395 38 C CA 1.297 60.381 59.018 0.109 0.000 1.792 38 C CB -1.390 26.613 27.740 0.437 0.000 1.847 38 C HN 0.554 nan 8.230 nan 0.000 0.534 39 T N 0.058 114.653 114.554 0.069 0.000 2.976 39 T HA -0.064 4.286 4.350 0.000 0.000 0.257 39 T C 1.642 176.332 174.700 -0.017 0.000 1.051 39 T CA 0.933 63.063 62.100 0.050 0.000 1.141 39 T CB -0.068 68.830 68.868 0.051 0.000 0.881 39 T HN 0.549 nan 8.240 nan 0.000 0.461 40 E N 1.050 121.235 120.200 -0.026 0.000 2.077 40 E HA 0.009 4.359 4.350 0.000 0.000 0.193 40 E C 2.035 178.583 176.600 -0.087 0.000 0.989 40 E CA 0.838 57.212 56.400 -0.044 0.000 0.800 40 E CB -0.173 29.508 29.700 -0.032 0.000 0.746 40 E HN 0.337 nan 8.360 nan 0.000 0.452 41 M N 0.351 119.877 119.600 -0.124 0.000 2.296 41 M HA -0.184 4.297 4.480 0.000 0.000 0.265 41 M C 2.081 178.233 176.300 -0.246 0.000 1.064 41 M CA 1.347 56.518 55.300 -0.215 0.000 1.109 41 M CB 0.114 32.554 32.600 -0.266 0.000 1.396 41 M HN 0.069 nan 8.290 nan 0.000 0.430 42 E N 0.174 120.245 120.200 -0.216 0.000 2.107 42 E HA -0.187 4.163 4.350 0.000 0.000 0.191 42 E C 1.693 178.214 176.600 -0.132 0.000 0.982 42 E CA 1.006 57.271 56.400 -0.226 0.000 0.809 42 E CB 0.165 29.780 29.700 -0.142 0.000 0.756 42 E HN 0.489 nan 8.360 nan 0.000 0.459 43 K N 0.537 120.882 120.400 -0.091 0.000 2.097 43 K HA -0.120 4.201 4.320 0.000 0.000 0.206 43 K C 1.585 178.142 176.600 -0.071 0.000 1.049 43 K CA 1.303 57.552 56.287 -0.063 0.000 0.933 43 K CB -0.004 32.469 32.500 -0.045 0.000 0.717 43 K HN 0.152 nan 8.250 nan 0.000 0.442 44 E N 0.004 120.146 120.200 -0.097 0.000 2.505 44 E HA -0.027 4.323 4.350 0.000 0.000 0.197 44 E C 0.870 177.412 176.600 -0.096 0.000 1.111 44 E CA 0.224 56.567 56.400 -0.095 0.000 0.887 44 E CB -0.055 29.573 29.700 -0.121 0.000 0.913 44 E HN 0.498 nan 8.360 nan 0.000 0.517 45 G N 1.739 110.481 108.800 -0.097 0.000 2.205 45 G HA2 -0.438 3.522 3.960 0.000 0.000 0.269 45 G HA3 -0.438 3.522 3.960 0.000 0.000 0.269 45 G C 0.999 175.840 174.900 -0.098 0.000 0.977 45 G CA 1.273 46.325 45.100 -0.080 0.000 0.652 45 G HN 0.342 nan 8.290 nan 0.000 0.539 46 K N -0.031 120.271 120.400 -0.163 0.000 1.985 46 K HA 0.123 4.444 4.320 0.000 0.000 0.210 46 K C 1.776 178.238 176.600 -0.231 0.000 1.047 46 K CA 1.582 57.752 56.287 -0.195 0.000 0.932 46 K CB -0.115 32.150 32.500 -0.392 0.000 0.716 46 K HN 0.794 nan 8.250 nan 0.000 0.439 47 I N -2.853 117.493 120.570 -0.374 0.000 3.100 47 I HA 0.460 4.630 4.170 0.000 0.000 0.312 47 I C -0.735 175.160 176.117 -0.369 0.000 1.063 47 I CA -0.887 60.150 61.300 -0.438 0.000 1.031 47 I CB 2.330 39.931 38.000 -0.666 0.000 1.243 47 I HN -0.199 nan 8.210 nan 0.000 0.483 48 S N 0.816 116.350 115.700 -0.277 0.000 2.543 48 S HA 0.335 4.805 4.470 0.000 0.000 0.274 48 S C -1.102 173.553 174.600 0.091 0.000 1.149 48 S CA -0.978 57.160 58.200 -0.103 0.000 0.866 48 S CB 1.916 65.083 63.200 -0.055 0.000 1.111 48 S HN 0.554 nan 8.310 nan 0.000 0.457 49 K N 1.526 122.034 120.400 0.179 0.000 2.355 49 K HA 0.463 4.783 4.320 0.000 0.000 0.270 49 K C -0.306 176.306 176.600 0.021 0.000 1.003 49 K CA 0.111 56.467 56.287 0.115 0.000 0.957 49 K CB 0.270 32.796 32.500 0.043 0.000 0.939 49 K HN 0.461 nan 8.250 nan 0.000 0.482 50 I N -1.032 119.526 120.570 -0.021 0.000 3.436 50 I HA 0.519 4.689 4.170 0.000 0.000 0.300 50 I C 0.670 176.762 176.117 -0.041 0.000 1.131 50 I CA -1.080 60.205 61.300 -0.024 0.000 1.001 50 I CB 1.753 39.741 38.000 -0.021 0.000 1.305 50 I HN 0.629 nan 8.210 nan 0.000 0.494 51 G N 0.121 108.903 108.800 -0.030 0.000 3.122 51 G HA2 0.514 4.474 3.960 0.000 0.000 0.180 51 G HA3 0.514 4.474 3.960 0.000 0.000 0.180 51 G C -2.159 172.719 174.900 -0.037 0.000 1.279 51 G CA -0.603 44.475 45.100 -0.037 0.000 0.987 51 G HN 0.462 nan 8.290 nan 0.000 0.589 52 P HA 0.052 nan 4.420 nan 0.000 0.224 52 P C 0.713 177.995 177.300 -0.030 0.000 1.157 52 P CA 0.878 63.955 63.100 -0.039 0.000 0.799 52 P CB 0.205 31.881 31.700 -0.040 0.000 0.809 53 E N 0.171 120.363 120.200 -0.013 0.000 2.510 53 E HA -0.086 4.264 4.350 0.000 0.000 0.202 53 E C 0.710 177.327 176.600 0.028 0.000 1.072 53 E CA 0.414 56.816 56.400 0.004 0.000 0.883 53 E CB -0.951 28.757 29.700 0.015 0.000 0.818 53 E HN 0.187 nan 8.360 nan 0.000 0.548 54 N N 0.742 119.457 118.700 0.026 0.000 2.569 54 N HA 0.139 4.879 4.740 0.000 0.000 0.254 54 N C -2.245 173.260 175.510 -0.008 0.000 1.004 54 N CA -2.289 50.821 53.050 0.100 0.000 0.904 54 N CB 1.384 39.949 38.487 0.130 0.000 1.165 54 N HN -0.180 nan 8.380 nan 0.000 0.513 55 P HA 0.108 nan 4.420 nan 0.000 0.261 55 P C -0.213 176.909 177.300 -0.297 0.000 1.268 55 P CA 0.040 62.971 63.100 -0.281 0.000 0.833 55 P CB 0.194 31.683 31.700 -0.351 0.000 1.231 56 Y N 0.576 120.897 120.300 0.036 0.000 2.188 56 Y HA 0.331 4.882 4.550 0.000 0.000 0.360 56 Y C 1.479 177.391 175.900 0.020 0.000 1.324 56 Y CA 0.242 58.373 58.100 0.052 0.000 1.726 56 Y CB -0.016 38.521 38.460 0.127 0.000 1.536 56 Y HN -0.071 nan 8.280 nan 0.000 0.628 57 N N -2.323 116.501 118.700 0.206 0.000 3.356 57 N HA 0.369 5.110 4.740 0.000 0.000 0.246 57 N C -2.028 173.532 175.510 0.084 0.000 1.480 57 N CA -0.405 52.703 53.050 0.097 0.000 0.877 57 N CB 2.049 40.541 38.487 0.008 0.000 1.431 57 N HN 0.605 nan 8.380 nan 0.000 0.500 58 T N 1.497 116.067 114.554 0.027 0.000 3.841 58 T HA 0.241 4.591 4.350 0.000 0.000 0.428 58 T C -3.049 171.617 174.700 -0.057 0.000 1.447 58 T CA -0.421 61.653 62.100 -0.042 0.000 1.135 58 T CB 1.851 70.581 68.868 -0.230 0.000 1.389 58 T HN 0.255 nan 8.240 nan 0.000 0.461 59 P HA 0.296 nan 4.420 nan 0.000 0.266 59 P C -0.936 176.260 177.300 -0.173 0.000 1.195 59 P CA -0.361 62.689 63.100 -0.083 0.000 0.768 59 P CB 0.463 32.265 31.700 0.170 0.000 0.838 60 V N 2.880 122.615 119.914 -0.299 0.000 2.487 60 V HA 0.517 4.637 4.120 0.000 0.000 0.298 60 V C -0.239 175.609 176.094 -0.410 0.000 1.028 60 V CA -0.471 61.713 62.300 -0.193 0.000 0.860 60 V CB 0.924 32.755 31.823 0.014 0.000 0.991 60 V HN 0.371 nan 8.190 nan 0.000 0.427 61 F N 1.436 121.422 119.950 0.060 0.000 2.780 61 F HA 0.960 5.487 4.527 0.000 0.000 0.394 61 F C 0.490 176.289 175.800 -0.001 0.000 1.244 61 F CA -0.727 57.263 58.000 -0.016 0.000 1.133 61 F CB 1.446 40.386 39.000 -0.101 0.000 1.528 61 F HN 0.672 nan 8.300 nan 0.000 0.496 62 A N 0.782 123.746 122.820 0.239 0.000 2.465 62 A HA 0.788 5.108 4.320 0.000 0.000 0.292 62 A C -1.459 176.341 177.584 0.360 0.000 1.041 62 A CA -0.366 51.806 52.037 0.225 0.000 0.718 62 A CB 0.844 19.835 19.000 -0.015 0.000 1.266 62 A HN 0.575 nan 8.150 nan 0.000 0.403 63 I N 0.955 121.759 120.570 0.390 0.000 2.686 63 I HA 0.403 4.573 4.170 0.000 0.000 0.295 63 I C -0.272 175.890 176.117 0.075 0.000 1.114 63 I CA -0.702 60.744 61.300 0.243 0.000 1.038 63 I CB 2.736 40.820 38.000 0.140 0.000 1.238 63 I HN 0.632 nan 8.210 nan 0.000 0.420 64 K N 4.956 125.229 120.400 -0.212 0.000 2.300 64 K HA 0.282 4.603 4.320 0.000 0.000 0.264 64 K C -0.377 176.072 176.600 -0.252 0.000 1.083 64 K CA -0.509 55.507 56.287 -0.450 0.000 0.958 64 K CB 0.687 32.700 32.500 -0.812 0.000 1.318 64 K HN 0.389 nan 8.250 nan 0.000 0.448 65 K N 2.641 122.935 120.400 -0.176 0.000 2.401 65 K HA -0.004 4.316 4.320 0.000 0.000 0.278 65 K C 0.928 177.439 176.600 -0.149 0.000 1.018 65 K CA 1.057 57.256 56.287 -0.147 0.000 0.981 65 K CB 0.972 33.401 32.500 -0.118 0.000 0.933 65 K HN 0.685 nan 8.250 nan 0.000 0.477 66 K N 2.062 122.377 120.400 -0.142 0.000 11.112 66 K HA -0.299 4.022 4.320 0.000 0.000 0.520 66 K C 0.072 176.605 176.600 -0.110 0.000 0.409 66 K CA 2.254 58.469 56.287 -0.119 0.000 1.888 66 K CB -1.916 30.523 32.500 -0.102 0.000 0.791 66 K HN 0.860 nan 8.250 nan 0.000 1.246 67 D N -1.127 119.202 120.400 -0.119 0.000 2.645 67 D HA 0.560 5.200 4.640 0.000 0.000 0.228 67 D C -0.513 175.688 176.300 -0.164 0.000 1.148 67 D CA 0.624 54.553 54.000 -0.119 0.000 0.860 67 D CB 1.902 42.652 40.800 -0.082 0.000 1.548 67 D HN 0.870 nan 8.370 nan 0.000 0.460 68 S N 0.776 116.369 115.700 -0.177 0.000 2.509 68 S HA 0.381 4.851 4.470 0.000 0.000 0.287 68 S C 0.452 174.940 174.600 -0.186 0.000 1.248 68 S CA 0.387 58.448 58.200 -0.230 0.000 1.089 68 S CB 0.475 63.555 63.200 -0.199 0.000 0.900 68 S HN 0.625 nan 8.310 nan 0.000 0.496 69 T N -0.422 113.994 114.554 -0.231 0.000 3.945 69 T HA 0.367 4.717 4.350 0.000 0.000 0.307 69 T C 0.145 174.755 174.700 -0.150 0.000 0.891 69 T CA 0.197 62.211 62.100 -0.145 0.000 1.223 69 T CB -0.364 68.445 68.868 -0.098 0.000 1.008 69 T HN 1.055 nan 8.240 nan 0.000 0.465 70 K N 0.148 120.433 120.400 -0.192 0.000 2.469 70 K HA 0.675 4.996 4.320 0.000 0.000 0.254 70 K C -1.756 174.727 176.600 -0.195 0.000 0.939 70 K CA -0.958 55.262 56.287 -0.112 0.000 0.812 70 K CB 1.041 33.535 32.500 -0.011 0.000 1.301 70 K HN 0.314 nan 8.250 nan 0.000 0.433 71 W N 1.801 123.092 121.300 -0.015 0.000 2.215 71 W HA 0.659 5.319 4.660 0.000 0.000 0.342 71 W C 0.703 177.223 176.519 0.002 0.000 1.237 71 W CA -0.320 57.018 57.345 -0.011 0.000 1.283 71 W CB 0.996 30.450 29.460 -0.010 0.000 1.131 71 W HN 0.472 nan 8.180 nan 0.000 0.606 72 R N 1.646 122.291 120.500 0.242 0.000 2.711 72 R HA 0.400 4.740 4.340 0.000 0.000 0.284 72 R C -0.567 175.851 176.300 0.196 0.000 0.968 72 R CA -1.400 54.797 56.100 0.161 0.000 0.924 72 R CB 1.604 31.960 30.300 0.093 0.000 1.162 72 R HN 0.469 nan 8.270 nan 0.000 0.465 73 K N 1.593 122.094 120.400 0.168 0.000 2.098 73 K HA 0.469 4.789 4.320 0.000 0.000 0.261 73 K C -1.000 175.716 176.600 0.194 0.000 0.987 73 K CA -0.581 55.806 56.287 0.167 0.000 0.916 73 K CB 0.895 33.472 32.500 0.128 0.000 1.039 73 K HN 0.307 nan 8.250 nan 0.000 0.455 74 L N 3.185 124.548 121.223 0.234 0.000 2.431 74 L HA 0.387 4.728 4.340 0.000 0.000 0.266 74 L C -1.557 175.490 176.870 0.295 0.000 0.978 74 L CA -0.680 54.341 54.840 0.302 0.000 0.822 74 L CB 2.354 44.654 42.059 0.401 0.000 1.310 74 L HN 0.441 nan 8.230 nan 0.000 0.409 75 V N 0.161 120.223 119.914 0.247 0.000 2.443 75 V HA 0.399 4.519 4.120 0.000 0.000 0.293 75 V C -0.386 175.787 176.094 0.132 0.000 1.021 75 V CA -0.803 61.524 62.300 0.046 0.000 0.848 75 V CB 1.383 33.015 31.823 -0.319 0.000 0.998 75 V HN 0.761 nan 8.190 nan 0.000 0.424 76 D N 3.343 123.885 120.400 0.236 0.000 2.540 76 D HA 0.186 4.826 4.640 0.000 0.000 0.237 76 D C 0.372 176.771 176.300 0.164 0.000 1.181 76 D CA 0.121 54.319 54.000 0.329 0.000 1.119 76 D CB -0.075 41.033 40.800 0.514 0.000 1.119 76 D HN 0.514 nan 8.370 nan 0.000 0.498 77 F N 1.491 121.579 119.950 0.229 0.000 2.769 77 F HA 0.192 4.719 4.527 0.000 0.000 0.304 77 F C 1.936 177.850 175.800 0.190 0.000 1.158 77 F CA -0.036 58.077 58.000 0.189 0.000 1.398 77 F CB -0.085 39.033 39.000 0.198 0.000 1.094 77 F HN 0.292 nan 8.300 nan 0.000 0.553 78 R N -0.075 120.610 120.500 0.308 0.000 2.185 78 R HA -0.261 4.079 4.340 0.000 0.000 0.247 78 R C 1.899 178.318 176.300 0.199 0.000 1.159 78 R CA 1.803 58.027 56.100 0.207 0.000 0.988 78 R CB -0.187 30.171 30.300 0.097 0.000 0.871 78 R HN 0.273 nan 8.270 nan 0.000 0.458 79 E N 0.221 120.555 120.200 0.223 0.000 2.140 79 E HA -0.071 4.279 4.350 0.000 0.000 0.191 79 E C 1.646 178.370 176.600 0.207 0.000 0.973 79 E CA 0.250 56.765 56.400 0.192 0.000 0.829 79 E CB 0.000 29.806 29.700 0.177 0.000 0.781 79 E HN 0.086 nan 8.360 nan 0.000 0.466 80 L N 0.974 122.363 121.223 0.276 0.000 2.056 80 L HA -0.106 4.234 4.340 0.000 0.000 0.207 80 L C 1.383 178.440 176.870 0.311 0.000 1.078 80 L CA 1.665 56.668 54.840 0.272 0.000 0.749 80 L CB -0.742 41.486 42.059 0.282 0.000 0.901 80 L HN 0.106 nan 8.230 nan 0.000 0.433 81 N N 0.422 119.322 118.700 0.333 0.000 2.013 81 N HA -0.218 4.523 4.740 0.000 0.000 0.195 81 N C 1.738 177.366 175.510 0.197 0.000 1.051 81 N CA 1.784 54.991 53.050 0.262 0.000 0.851 81 N CB -0.446 38.173 38.487 0.220 0.000 1.044 81 N HN 0.335 nan 8.380 nan 0.000 0.422 82 K N 0.317 120.820 120.400 0.171 0.000 2.189 82 K HA -0.150 4.170 4.320 0.000 0.000 0.207 82 K C 1.876 178.555 176.600 0.132 0.000 1.046 82 K CA 1.158 57.525 56.287 0.132 0.000 0.928 82 K CB 0.080 32.649 32.500 0.115 0.000 0.720 82 K HN 0.152 nan 8.250 nan 0.000 0.458 83 R N -0.161 120.427 120.500 0.148 0.000 2.029 83 R HA -0.031 4.309 4.340 0.000 0.000 0.210 83 R C 2.751 179.144 176.300 0.155 0.000 1.272 83 R CA 1.935 58.111 56.100 0.126 0.000 0.998 83 R CB -1.539 28.819 30.300 0.097 0.000 0.823 83 R HN 0.372 nan 8.270 nan 0.000 0.481 84 T N 0.009 114.672 114.554 0.182 0.000 2.652 84 T HA -0.161 4.189 4.350 0.000 0.000 0.267 84 T C 1.746 176.525 174.700 0.132 0.000 1.039 84 T CA 1.067 63.254 62.100 0.145 0.000 1.153 84 T CB -0.314 68.627 68.868 0.123 0.000 0.863 84 T HN 0.130 nan 8.240 nan 0.000 0.428 85 Q N 1.036 120.914 119.800 0.129 0.000 2.547 85 Q HA -0.027 4.313 4.340 0.000 0.000 0.217 85 Q C 0.537 176.666 176.000 0.215 0.000 0.978 85 Q CA 0.686 56.569 55.803 0.134 0.000 0.962 85 Q CB -0.385 28.366 28.738 0.021 0.000 0.990 85 Q HN 0.642 nan 8.270 nan 0.000 0.538 86 D N -1.255 119.291 120.400 0.243 0.000 2.363 86 D HA 0.002 4.643 4.640 0.000 0.000 0.214 86 D C 0.383 176.874 176.300 0.320 0.000 1.093 86 D CA 0.007 54.139 54.000 0.220 0.000 0.837 86 D CB 0.310 41.200 40.800 0.150 0.000 0.948 86 D HN 0.120 nan 8.370 nan 0.000 0.507 87 F N -1.109 118.966 119.950 0.209 0.000 2.752 87 F HA 0.260 4.787 4.527 0.000 0.000 0.310 87 F C 0.047 175.986 175.800 0.231 0.000 1.097 87 F CA -0.282 57.843 58.000 0.208 0.000 1.238 87 F CB 0.160 39.312 39.000 0.253 0.000 1.061 87 F HN -0.012 nan 8.300 nan 0.000 0.591 88 W N 1.134 122.453 121.300 0.033 0.000 3.194 88 W HA 0.319 4.979 4.660 0.000 0.000 0.408 88 W C 1.635 178.119 176.519 -0.059 0.000 1.072 88 W CA -0.136 57.147 57.345 -0.103 0.000 1.953 88 W CB -0.413 28.953 29.460 -0.157 0.000 1.091 88 W HN 0.096 nan 8.180 nan 0.000 0.699 89 E N -0.733 119.571 120.200 0.174 0.000 2.489 89 E HA 0.046 4.397 4.350 0.000 0.000 0.204 89 E C 1.061 177.701 176.600 0.066 0.000 1.006 89 E CA 0.420 56.892 56.400 0.119 0.000 0.936 89 E CB 0.698 30.478 29.700 0.134 0.000 1.002 89 E HN 0.065 nan 8.360 nan 0.000 0.488 90 V N 0.134 120.069 119.914 0.035 0.000 3.444 90 V HA -0.044 4.076 4.120 0.000 0.000 0.210 90 V C 1.963 177.963 176.094 -0.157 0.000 1.217 90 V CA 0.292 62.584 62.300 -0.012 0.000 1.302 90 V CB -0.255 31.623 31.823 0.092 0.000 1.341 90 V HN 0.084 nan 8.190 nan 0.000 0.522 91 Q N -0.225 119.370 119.800 -0.342 0.000 2.133 91 Q HA -0.166 4.175 4.340 0.000 0.000 0.208 91 Q C 0.413 176.098 176.000 -0.525 0.000 0.991 91 Q CA 1.480 56.949 55.803 -0.556 0.000 0.867 91 Q CB 0.085 28.223 28.738 -0.999 0.000 0.911 91 Q HN 0.295 nan 8.270 nan 0.000 0.417 92 L N 0.276 121.188 121.223 -0.517 0.000 2.470 92 L HA 0.458 4.798 4.340 0.000 0.000 0.256 92 L C -0.691 176.096 176.870 -0.139 0.000 1.357 92 L CA -0.061 54.558 54.840 -0.369 0.000 0.902 92 L CB 0.879 42.589 42.059 -0.582 0.000 1.121 92 L HN -0.011 nan 8.230 nan 0.000 0.507 93 G N 2.649 111.399 108.800 -0.083 0.000 2.410 93 G HA2 0.633 4.593 3.960 0.000 0.000 0.330 93 G HA3 0.633 4.593 3.960 0.000 0.000 0.330 93 G C -0.687 174.232 174.900 0.031 0.000 1.142 93 G CA -0.513 44.589 45.100 0.003 0.000 0.902 93 G HN 0.356 nan 8.290 nan 0.000 0.491 94 I N 2.120 122.748 120.570 0.096 0.000 2.330 94 I HA 0.207 4.377 4.170 0.000 0.000 0.286 94 I C -2.001 174.208 176.117 0.153 0.000 1.025 94 I CA -1.579 59.807 61.300 0.143 0.000 1.197 94 I CB 1.716 39.860 38.000 0.240 0.000 1.358 94 I HN 0.214 nan 8.210 nan 0.000 0.467 95 P HA -0.055 nan 4.420 nan 0.000 0.265 95 P C -0.464 176.759 177.300 -0.130 0.000 1.193 95 P CA 0.114 63.211 63.100 -0.005 0.000 0.765 95 P CB 0.271 31.952 31.700 -0.033 0.000 0.823 96 H N 5.487 124.382 119.070 -0.291 0.000 2.690 96 H HA 0.170 4.727 4.556 0.000 0.000 0.289 96 H C -1.905 173.160 175.328 -0.438 0.000 1.089 96 H CA -2.072 53.614 56.048 -0.603 0.000 1.299 96 H CB 0.728 30.262 29.762 -0.381 0.000 1.405 96 H HN 0.274 nan 8.280 nan 0.000 0.463 97 P HA 0.057 nan 4.420 nan 0.000 0.264 97 P C 0.230 177.107 177.300 -0.704 0.000 1.537 97 P CA -0.244 62.509 63.100 -0.579 0.000 1.189 97 P CB -0.107 31.327 31.700 -0.443 0.000 1.687 98 A N 2.775 125.295 122.820 -0.500 0.000 2.081 98 A HA 0.220 4.540 4.320 0.000 0.000 0.213 98 A C 1.661 179.102 177.584 -0.238 0.000 1.374 98 A CA 0.671 52.508 52.037 -0.334 0.000 1.203 98 A CB -1.006 17.947 19.000 -0.079 0.000 0.786 98 A HN 0.551 nan 8.150 nan 0.000 0.535 99 G N -1.742 106.898 108.800 -0.267 0.000 3.274 99 G HA2 0.236 4.196 3.960 0.000 0.000 0.250 99 G HA3 0.236 4.196 3.960 0.000 0.000 0.250 99 G C 0.962 175.739 174.900 -0.205 0.000 1.024 99 G CA 0.380 45.364 45.100 -0.194 0.000 0.840 99 G HN 0.379 nan 8.290 nan 0.000 0.522 100 L N 1.951 123.024 121.223 -0.250 0.000 2.131 100 L HA 0.031 4.371 4.340 0.000 0.000 0.210 100 L C 2.708 179.442 176.870 -0.227 0.000 1.092 100 L CA 2.146 56.863 54.840 -0.205 0.000 0.759 100 L CB -0.282 41.654 42.059 -0.204 0.000 0.903 100 L HN 0.386 nan 8.230 nan 0.000 0.435 101 K N -1.839 118.412 120.400 -0.248 0.000 2.442 101 K HA -0.085 4.235 4.320 0.000 0.000 0.198 101 K C 1.355 177.750 176.600 -0.342 0.000 1.042 101 K CA 0.822 56.922 56.287 -0.311 0.000 0.958 101 K CB -0.103 32.238 32.500 -0.264 0.000 0.766 101 K HN 0.197 nan 8.250 nan 0.000 0.474 102 K N 0.865 121.112 120.400 -0.255 0.000 2.365 102 K HA 0.119 4.439 4.320 0.000 0.000 0.195 102 K C 0.068 176.542 176.600 -0.210 0.000 1.079 102 K CA 0.167 56.325 56.287 -0.216 0.000 0.979 102 K CB 0.433 32.842 32.500 -0.152 0.000 0.929 102 K HN -0.002 nan 8.250 nan 0.000 0.523 103 K N 2.695 122.971 120.400 -0.207 0.000 2.315 103 K HA 0.008 4.328 4.320 0.000 0.000 0.281 103 K C 0.815 177.272 176.600 -0.238 0.000 1.086 103 K CA 0.233 56.407 56.287 -0.189 0.000 1.042 103 K CB 0.402 32.809 32.500 -0.156 0.000 0.949 103 K HN 0.045 nan 8.250 nan 0.000 0.450 104 K N 0.742 121.014 120.400 -0.213 0.000 2.303 104 K HA -0.230 4.090 4.320 0.000 0.000 0.208 104 K C -0.076 176.314 176.600 -0.349 0.000 1.035 104 K CA 1.583 57.733 56.287 -0.227 0.000 0.934 104 K CB 0.032 32.430 32.500 -0.170 0.000 0.759 104 K HN 0.355 nan 8.250 nan 0.000 0.490 105 S N -0.463 114.974 115.700 -0.438 0.000 2.706 105 S HA 0.288 4.759 4.470 0.000 0.000 0.270 105 S C -1.153 173.154 174.600 -0.490 0.000 1.163 105 S CA -0.915 56.913 58.200 -0.620 0.000 1.042 105 S CB 1.939 64.620 63.200 -0.866 0.000 1.079 105 S HN -0.030 nan 8.310 nan 0.000 0.474 106 V N 3.147 122.891 119.914 -0.283 0.000 2.532 106 V HA 0.703 4.823 4.120 0.000 0.000 0.295 106 V C 0.261 176.372 176.094 0.028 0.000 1.041 106 V CA -0.248 62.011 62.300 -0.069 0.000 0.926 106 V CB 1.966 33.779 31.823 -0.017 0.000 0.992 106 V HN 0.832 nan 8.190 nan 0.000 0.457 107 T N 3.023 117.659 114.554 0.137 0.000 2.906 107 T HA 0.657 5.007 4.350 0.000 0.000 0.295 107 T C -0.907 173.831 174.700 0.063 0.000 1.061 107 T CA -0.437 61.739 62.100 0.127 0.000 1.000 107 T CB 1.983 70.956 68.868 0.175 0.000 1.103 107 T HN 0.386 nan 8.240 nan 0.000 0.486 108 V N 3.402 123.332 119.914 0.027 0.000 2.487 108 V HA 0.586 4.706 4.120 0.000 0.000 0.298 108 V C -0.702 175.344 176.094 -0.081 0.000 1.028 108 V CA -0.866 61.356 62.300 -0.129 0.000 0.860 108 V CB 1.377 33.074 31.823 -0.210 0.000 0.991 108 V HN 0.672 nan 8.190 nan 0.000 0.427 109 L N 2.624 123.775 121.223 -0.121 0.000 2.346 109 L HA 0.568 4.908 4.340 0.000 0.000 0.274 109 L C -0.234 176.564 176.870 -0.121 0.000 1.007 109 L CA -0.626 54.157 54.840 -0.095 0.000 0.818 109 L CB 1.964 43.975 42.059 -0.081 0.000 1.284 109 L HN 0.607 nan 8.230 nan 0.000 0.424 110 D N 1.662 121.991 120.400 -0.118 0.000 2.508 110 D HA 0.160 4.800 4.640 0.000 0.000 0.224 110 D C -0.143 176.060 176.300 -0.161 0.000 1.171 110 D CA -0.160 53.755 54.000 -0.141 0.000 1.006 110 D CB 0.529 41.248 40.800 -0.136 0.000 1.073 110 D HN 0.199 nan 8.370 nan 0.000 0.513 111 V N 3.485 123.299 119.914 -0.167 0.000 2.836 111 V HA 0.301 4.421 4.120 0.000 0.000 0.368 111 V C 1.595 177.423 176.094 -0.443 0.000 1.452 111 V CA 0.128 62.301 62.300 -0.212 0.000 1.586 111 V CB 0.492 32.255 31.823 -0.099 0.000 1.436 111 V HN 0.650 nan 8.190 nan 0.000 0.541 112 G N -0.456 108.053 108.800 -0.486 0.000 2.833 112 G HA2 -0.021 3.939 3.960 0.000 0.000 0.210 112 G HA3 -0.021 3.939 3.960 0.000 0.000 0.210 112 G C 0.882 175.235 174.900 -0.910 0.000 1.139 112 G CA 0.054 44.684 45.100 -0.782 0.000 0.771 112 G HN 0.528 nan 8.290 nan 0.000 0.535 113 D N 1.478 121.548 120.400 -0.550 0.000 2.277 113 D HA -0.003 4.637 4.640 0.000 0.000 0.208 113 D C 2.602 178.661 176.300 -0.403 0.000 0.962 113 D CA 0.769 54.542 54.000 -0.379 0.000 0.865 113 D CB 0.145 40.876 40.800 -0.115 0.000 0.939 113 D HN 0.324 nan 8.370 nan 0.000 0.510 114 A N 0.722 123.208 122.820 -0.557 0.000 2.125 114 A HA -0.191 4.129 4.320 0.000 0.000 0.219 114 A C 1.476 178.756 177.584 -0.508 0.000 1.156 114 A CA 0.971 52.736 52.037 -0.454 0.000 0.671 114 A CB -0.673 18.057 19.000 -0.450 0.000 0.794 114 A HN 0.203 nan 8.150 nan 0.000 0.459 115 Y N -2.083 117.846 120.300 -0.617 0.000 2.420 115 Y HA 0.109 4.659 4.550 0.000 0.000 0.292 115 Y C 1.445 177.276 175.900 -0.114 0.000 1.119 115 Y CA -0.689 57.128 58.100 -0.473 0.000 1.229 115 Y CB -1.083 37.103 38.460 -0.455 0.000 1.026 115 Y HN 0.290 nan 8.280 nan 0.000 0.554 116 F N 0.870 120.871 119.950 0.086 0.000 2.667 116 F HA -0.129 4.398 4.527 0.000 0.000 0.295 116 F C 2.095 177.957 175.800 0.102 0.000 1.185 116 F CA 0.511 58.573 58.000 0.104 0.000 1.479 116 F CB -1.031 38.004 39.000 0.058 0.000 1.116 116 F HN 0.132 nan 8.300 nan 0.000 0.606 117 S N -2.237 113.635 115.700 0.286 0.000 2.506 117 S HA 0.101 4.571 4.470 0.000 0.000 0.230 117 S C 0.658 175.394 174.600 0.227 0.000 1.066 117 S CA -0.137 58.200 58.200 0.229 0.000 0.940 117 S CB -0.602 62.729 63.200 0.217 0.000 0.818 117 S HN -0.117 nan 8.310 nan 0.000 0.518 118 V N 4.980 125.051 119.914 0.261 0.000 2.458 118 V HA 0.227 4.347 4.120 0.000 0.000 0.287 118 V C -2.377 173.847 176.094 0.217 0.000 1.009 118 V CA -1.103 61.344 62.300 0.245 0.000 1.091 118 V CB -0.226 31.770 31.823 0.288 0.000 0.960 118 V HN 0.275 nan 8.190 nan 0.000 0.476 119 P HA 0.269 nan 4.420 nan 0.000 0.272 119 P C -0.554 176.851 177.300 0.174 0.000 1.223 119 P CA -0.357 62.840 63.100 0.162 0.000 0.784 119 P CB 0.782 32.558 31.700 0.125 0.000 0.923 120 L N 1.486 122.814 121.223 0.174 0.000 2.334 120 L HA 0.506 4.846 4.340 0.000 0.000 0.272 120 L C 0.191 177.158 176.870 0.162 0.000 1.020 120 L CA -0.125 54.831 54.840 0.193 0.000 0.812 120 L CB 0.739 42.916 42.059 0.197 0.000 1.264 120 L HN 0.435 nan 8.230 nan 0.000 0.439 121 D N 1.890 122.405 120.400 0.191 0.000 2.451 121 D HA 0.029 4.669 4.640 0.000 0.000 0.254 121 D C 0.918 177.287 176.300 0.115 0.000 1.204 121 D CA 0.659 54.752 54.000 0.156 0.000 0.896 121 D CB 0.045 40.943 40.800 0.163 0.000 1.136 121 D HN 0.904 nan 8.370 nan 0.000 0.499 122 E N 0.538 120.784 120.200 0.077 0.000 2.197 122 E HA -0.264 4.086 4.350 0.000 0.000 0.205 122 E C 0.735 177.346 176.600 0.018 0.000 1.029 122 E CA 2.101 58.526 56.400 0.042 0.000 0.828 122 E CB 0.216 29.941 29.700 0.042 0.000 0.737 122 E HN 0.665 nan 8.360 nan 0.000 0.464 123 D N -1.438 118.987 120.400 0.043 0.000 2.333 123 D HA -0.033 4.607 4.640 0.000 0.000 0.208 123 D C 1.081 177.372 176.300 -0.014 0.000 0.984 123 D CA 0.321 54.334 54.000 0.022 0.000 0.873 123 D CB 0.016 40.853 40.800 0.061 0.000 0.935 123 D HN 0.219 nan 8.370 nan 0.000 0.521 124 F N 1.170 121.009 119.950 -0.184 0.000 2.500 124 F HA 0.206 4.734 4.527 0.000 0.000 0.285 124 F C 1.925 177.451 175.800 -0.457 0.000 1.088 124 F CA 0.251 58.058 58.000 -0.322 0.000 1.432 124 F CB 0.088 39.006 39.000 -0.137 0.000 1.131 124 F HN -0.325 nan 8.300 nan 0.000 0.582 125 R N 1.358 121.637 120.500 -0.370 0.000 2.208 125 R HA -0.305 4.035 4.340 0.000 0.000 0.262 125 R C 2.239 178.245 176.300 -0.490 0.000 1.166 125 R CA 2.479 58.341 56.100 -0.397 0.000 0.987 125 R CB -0.703 29.515 30.300 -0.136 0.000 0.887 125 R HN 0.473 nan 8.270 nan 0.000 0.459 126 K N -0.325 119.731 120.400 -0.573 0.000 2.113 126 K HA -0.207 4.113 4.320 0.000 0.000 0.208 126 K C 1.149 177.420 176.600 -0.548 0.000 1.047 126 K CA 1.831 57.826 56.287 -0.487 0.000 0.928 126 K CB -0.448 31.767 32.500 -0.474 0.000 0.716 126 K HN 0.247 nan 8.250 nan 0.000 0.446 127 Y N 2.518 122.374 120.300 -0.739 0.000 2.632 127 Y HA -0.013 4.537 4.550 0.000 0.000 0.301 127 Y C 1.854 177.505 175.900 -0.414 0.000 1.172 127 Y CA 0.893 58.582 58.100 -0.685 0.000 1.328 127 Y CB -0.762 37.259 38.460 -0.732 0.000 1.016 127 Y HN 0.350 nan 8.280 nan 0.000 0.529 128 T N -3.217 111.187 114.554 -0.250 0.000 3.092 128 T HA 0.576 4.927 4.350 0.000 0.000 0.258 128 T C 0.835 175.730 174.700 0.325 0.000 1.031 128 T CA -0.039 62.088 62.100 0.045 0.000 0.925 128 T CB -0.390 68.433 68.868 -0.076 0.000 1.036 128 T HN 0.187 nan 8.240 nan 0.000 0.544 129 A N 1.992 124.939 122.820 0.212 0.000 2.531 129 A HA 0.537 4.857 4.320 0.000 0.000 0.236 129 A C -0.052 177.719 177.584 0.312 0.000 1.062 129 A CA -0.330 51.851 52.037 0.240 0.000 0.760 129 A CB -0.476 18.599 19.000 0.124 0.000 0.995 129 A HN 0.728 nan 8.150 nan 0.000 0.501 130 F N -0.765 119.235 119.950 0.085 0.000 2.629 130 F HA 0.831 5.358 4.527 0.000 0.000 0.316 130 F C -0.318 175.478 175.800 -0.008 0.000 1.081 130 F CA -1.062 56.949 58.000 0.018 0.000 0.954 130 F CB 1.258 40.280 39.000 0.037 0.000 1.337 130 F HN 0.327 nan 8.300 nan 0.000 0.474 131 T N 2.817 117.310 114.554 -0.100 0.000 2.848 131 T HA 0.603 4.953 4.350 0.000 0.000 0.285 131 T C -0.457 174.151 174.700 -0.153 0.000 0.995 131 T CA -0.501 61.464 62.100 -0.225 0.000 0.970 131 T CB 1.309 70.067 68.868 -0.183 0.000 0.976 131 T HN 0.579 nan 8.240 nan 0.000 0.441 132 I N 5.492 125.933 120.570 -0.214 0.000 2.325 132 I HA 0.316 4.486 4.170 0.000 0.000 0.291 132 I C -1.857 174.164 176.117 -0.160 0.000 1.019 132 I CA -2.358 58.855 61.300 -0.145 0.000 1.302 132 I CB 0.947 38.855 38.000 -0.152 0.000 1.401 132 I HN 0.323 nan 8.210 nan 0.000 0.485 133 P HA 0.106 nan 4.420 nan 0.000 0.272 133 P C -0.724 176.503 177.300 -0.122 0.000 1.240 133 P CA -0.222 62.800 63.100 -0.130 0.000 0.791 133 P CB 0.955 32.582 31.700 -0.122 0.000 0.978 134 S N 0.170 115.804 115.700 -0.110 0.000 2.566 134 S HA 0.588 5.058 4.470 0.000 0.000 0.298 134 S C 0.079 174.627 174.600 -0.086 0.000 1.083 134 S CA -0.880 57.261 58.200 -0.099 0.000 0.978 134 S CB 0.582 63.724 63.200 -0.096 0.000 1.073 134 S HN 0.214 nan 8.310 nan 0.000 0.491 135 I N 2.006 122.527 120.570 -0.081 0.000 2.696 135 I HA 0.242 4.413 4.170 0.000 0.000 0.284 135 I C 1.220 177.301 176.117 -0.061 0.000 1.129 135 I CA 0.263 61.521 61.300 -0.071 0.000 1.410 135 I CB -0.296 37.663 38.000 -0.068 0.000 1.399 135 I HN 0.966 nan 8.210 nan 0.000 0.579 136 N N 3.488 122.156 118.700 -0.052 0.000 2.693 136 N HA -0.327 4.413 4.740 0.000 0.000 0.250 136 N C 0.332 175.814 175.510 -0.047 0.000 1.033 136 N CA 0.960 53.983 53.050 -0.044 0.000 0.747 136 N CB -1.037 37.426 38.487 -0.039 0.000 0.964 136 N HN 0.760 nan 8.380 nan 0.000 0.540 137 N N -1.472 117.196 118.700 -0.054 0.000 2.666 137 N HA -0.269 4.471 4.740 0.000 0.000 0.248 137 N C 0.595 176.071 175.510 -0.056 0.000 1.118 137 N CA 1.437 54.453 53.050 -0.058 0.000 0.722 137 N CB -0.076 38.381 38.487 -0.051 0.000 1.050 137 N HN 0.574 nan 8.380 nan 0.000 0.550 138 E N -0.900 119.266 120.200 -0.057 0.000 1.993 138 E HA -0.095 4.255 4.350 0.000 0.000 0.198 138 E C 0.919 177.484 176.600 -0.060 0.000 0.999 138 E CA 1.726 58.094 56.400 -0.053 0.000 0.850 138 E CB -0.927 28.742 29.700 -0.052 0.000 0.796 138 E HN 0.624 nan 8.360 nan 0.000 0.482 139 T N 1.802 116.315 114.554 -0.067 0.000 2.913 139 T HA 0.279 4.630 4.350 0.000 0.000 0.297 139 T C -2.121 172.527 174.700 -0.087 0.000 1.029 139 T CA -1.619 60.436 62.100 -0.075 0.000 1.104 139 T CB 0.930 69.750 68.868 -0.079 0.000 0.964 139 T HN -0.031 nan 8.240 nan 0.000 0.532 140 P HA 0.210 nan 4.420 nan 0.000 0.269 140 P C 0.711 177.936 177.300 -0.124 0.000 1.209 140 P CA -0.222 62.819 63.100 -0.099 0.000 0.776 140 P CB 0.227 31.873 31.700 -0.091 0.000 0.876 141 G N 2.611 111.328 108.800 -0.138 0.000 2.464 141 G HA2 0.086 4.046 3.960 0.000 0.000 0.231 141 G HA3 0.086 4.046 3.960 0.000 0.000 0.231 141 G C 0.240 175.006 174.900 -0.223 0.000 1.267 141 G CA -0.565 44.431 45.100 -0.174 0.000 0.863 141 G HN 0.507 nan 8.290 nan 0.000 0.559 142 I N 1.717 122.119 120.570 -0.280 0.000 2.278 142 I HA 0.170 4.341 4.170 0.000 0.000 0.296 142 I C 0.921 176.716 176.117 -0.537 0.000 1.121 142 I CA -0.019 61.035 61.300 -0.410 0.000 1.267 142 I CB 0.360 38.111 38.000 -0.416 0.000 1.447 142 I HN 0.316 nan 8.210 nan 0.000 0.509 143 R N 5.842 126.055 120.500 -0.478 0.000 2.233 143 R HA 0.361 4.701 4.340 0.000 0.000 0.334 143 R C -1.238 174.820 176.300 -0.403 0.000 1.037 143 R CA -0.494 55.348 56.100 -0.430 0.000 0.920 143 R CB 0.565 30.713 30.300 -0.253 0.000 1.137 143 R HN 0.315 nan 8.270 nan 0.000 0.492 144 Y N 1.268 121.192 120.300 -0.626 0.000 2.432 144 Y HA 0.326 4.876 4.550 0.000 0.000 0.322 144 Y C 0.250 175.895 175.900 -0.425 0.000 1.246 144 Y CA -0.843 56.880 58.100 -0.629 0.000 1.268 144 Y CB 1.477 39.321 38.460 -1.026 0.000 1.276 144 Y HN 0.464 nan 8.280 nan 0.000 0.499 145 Q N 0.645 120.476 119.800 0.053 0.000 2.389 145 Q HA 0.388 4.728 4.340 0.000 0.000 0.277 145 Q C -2.065 174.040 176.000 0.175 0.000 1.082 145 Q CA -0.816 55.073 55.803 0.143 0.000 0.810 145 Q CB 1.641 30.409 28.738 0.049 0.000 1.374 145 Q HN 0.699 nan 8.270 nan 0.000 0.422 146 Y N 2.753 123.135 120.300 0.136 0.000 2.336 146 Y HA 0.184 4.734 4.550 0.000 0.000 0.335 146 Y C 1.018 176.934 175.900 0.027 0.000 1.046 146 Y CA 0.191 58.348 58.100 0.094 0.000 1.198 146 Y CB 1.027 39.547 38.460 0.101 0.000 1.182 146 Y HN 0.715 nan 8.280 nan 0.000 0.502 147 N N 1.621 120.422 118.700 0.168 0.000 2.305 147 N HA -0.035 4.705 4.740 0.000 0.000 0.179 147 N C 0.586 176.200 175.510 0.173 0.000 1.019 147 N CA 0.904 54.023 53.050 0.115 0.000 0.869 147 N CB 0.134 38.651 38.487 0.049 0.000 1.000 147 N HN 0.456 nan 8.380 nan 0.000 0.431 148 V N -1.007 119.062 119.914 0.257 0.000 3.859 148 V HA 0.411 4.531 4.120 0.000 0.000 0.277 148 V C 0.544 176.840 176.094 0.337 0.000 1.173 148 V CA -0.876 61.603 62.300 0.298 0.000 0.872 148 V CB 0.195 32.228 31.823 0.349 0.000 1.240 148 V HN -0.110 nan 8.190 nan 0.000 0.437 149 L N 1.660 123.084 121.223 0.335 0.000 2.290 149 L HA 0.443 4.783 4.340 0.000 0.000 0.284 149 L C -2.370 174.638 176.870 0.231 0.000 1.078 149 L CA -1.384 53.611 54.840 0.258 0.000 0.815 149 L CB 1.276 43.447 42.059 0.186 0.000 1.162 149 L HN 0.492 nan 8.230 nan 0.000 0.435 150 P HA 0.050 nan 4.420 nan 0.000 0.276 150 P C -0.013 177.264 177.300 -0.038 0.000 1.230 150 P CA -0.165 62.737 63.100 -0.329 0.000 0.776 150 P CB 0.747 31.987 31.700 -0.767 0.000 0.888 151 Q N 2.275 122.081 119.800 0.011 0.000 2.378 151 Q HA -0.051 4.289 4.340 0.000 0.000 0.205 151 Q C 1.695 177.775 176.000 0.134 0.000 0.954 151 Q CA 1.459 57.261 55.803 -0.002 0.000 0.901 151 Q CB -0.316 28.285 28.738 -0.227 0.000 0.981 151 Q HN 0.676 nan 8.270 nan 0.000 0.483 152 G N 0.191 109.131 108.800 0.234 0.000 2.417 152 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 152 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 152 G C -0.111 174.950 174.900 0.269 0.000 1.187 152 G CA -0.366 44.956 45.100 0.370 0.000 0.804 152 G HN 0.396 nan 8.290 nan 0.000 0.534 153 W N 2.033 123.152 121.300 -0.302 0.000 2.711 153 W HA -0.046 4.614 4.660 0.000 0.000 0.323 153 W C 1.424 177.824 176.519 -0.199 0.000 1.012 153 W CA 0.077 57.129 57.345 -0.488 0.000 1.223 153 W CB 0.487 29.491 29.460 -0.760 0.000 1.120 153 W HN 0.102 nan 8.180 nan 0.000 0.550 154 K N 2.720 122.973 120.400 -0.244 0.000 2.418 154 K HA 0.088 4.408 4.320 0.000 0.000 0.195 154 K C 1.677 177.898 176.600 -0.632 0.000 1.035 154 K CA 0.792 56.900 56.287 -0.298 0.000 1.003 154 K CB -0.117 32.330 32.500 -0.087 0.000 0.793 154 K HN 0.568 nan 8.250 nan 0.000 0.494 155 G N -0.563 107.297 108.800 -1.568 0.000 3.448 155 G HA2 0.010 3.970 3.960 0.000 0.000 0.261 155 G HA3 0.010 3.970 3.960 0.000 0.000 0.261 155 G C 0.700 174.680 174.900 -1.534 0.000 1.173 155 G CA -0.209 43.815 45.100 -1.793 0.000 0.835 155 G HN 0.051 nan 8.290 nan 0.000 0.534 156 S N 1.212 116.376 115.700 -0.895 0.000 2.541 156 S HA 0.082 4.552 4.470 0.000 0.000 0.219 156 S C -0.228 174.024 174.600 -0.580 0.000 1.025 156 S CA 0.432 58.303 58.200 -0.548 0.000 0.917 156 S CB -0.036 62.927 63.200 -0.395 0.000 0.859 156 S HN 0.277 nan 8.310 nan 0.000 0.584 157 P HA -0.017 nan 4.420 nan 0.000 0.226 157 P C 0.840 178.070 177.300 -0.117 0.000 1.146 157 P CA 1.062 63.933 63.100 -0.382 0.000 0.773 157 P CB -0.063 31.553 31.700 -0.140 0.000 0.772 158 A N -0.239 122.497 122.820 -0.140 0.000 1.970 158 A HA -0.046 4.274 4.320 0.000 0.000 0.216 158 A C 2.302 179.893 177.584 0.011 0.000 1.170 158 A CA 0.788 52.809 52.037 -0.027 0.000 0.645 158 A CB -1.147 17.867 19.000 0.025 0.000 0.816 158 A HN 0.127 nan 8.150 nan 0.000 0.447 159 I N -2.309 118.265 120.570 0.006 0.000 2.277 159 I HA -0.108 4.062 4.170 0.000 0.000 0.243 159 I C 2.138 178.306 176.117 0.086 0.000 1.094 159 I CA 1.050 62.394 61.300 0.074 0.000 1.393 159 I CB -0.195 37.862 38.000 0.095 0.000 1.078 159 I HN 0.380 nan 8.210 nan 0.000 0.417 160 F N 1.578 121.463 119.950 -0.108 0.000 2.699 160 F HA -0.153 4.374 4.527 0.000 0.000 0.298 160 F C 2.425 178.221 175.800 -0.007 0.000 1.154 160 F CA 0.993 58.964 58.000 -0.048 0.000 1.457 160 F CB -0.330 38.608 39.000 -0.103 0.000 1.106 160 F HN 0.084 nan 8.300 nan 0.000 0.585 161 Q N 0.221 120.061 119.800 0.067 0.000 2.062 161 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 161 Q C 2.514 178.473 176.000 -0.067 0.000 0.996 161 Q CA 2.778 58.598 55.803 0.027 0.000 0.859 161 Q CB -0.266 28.486 28.738 0.023 0.000 0.920 161 Q HN 0.553 nan 8.270 nan 0.000 0.415 162 S N -0.109 115.538 115.700 -0.087 0.000 2.369 162 S HA -0.230 4.241 4.470 0.000 0.000 0.225 162 S C 2.069 176.566 174.600 -0.172 0.000 1.043 162 S CA 1.929 60.066 58.200 -0.105 0.000 1.074 162 S CB -0.905 62.245 63.200 -0.083 0.000 0.962 162 S HN 0.455 nan 8.310 nan 0.000 0.433 163 S N 1.894 117.406 115.700 -0.313 0.000 2.400 163 S HA -0.051 4.419 4.470 0.000 0.000 0.232 163 S C 1.815 176.145 174.600 -0.449 0.000 1.025 163 S CA 1.547 59.477 58.200 -0.450 0.000 0.993 163 S CB -0.570 62.165 63.200 -0.776 0.000 0.808 163 S HN 0.582 nan 8.310 nan 0.000 0.478 164 M N 2.199 121.541 119.600 -0.430 0.000 2.254 164 M HA -0.018 4.462 4.480 0.000 0.000 0.265 164 M C 1.789 178.056 176.300 -0.054 0.000 1.066 164 M CA 1.425 56.644 55.300 -0.134 0.000 1.123 164 M CB -1.081 31.582 32.600 0.104 0.000 1.388 164 M HN 0.154 nan 8.290 nan 0.000 0.425 165 T N 0.145 114.657 114.554 -0.069 0.000 2.812 165 T HA -0.110 4.240 4.350 0.000 0.000 0.264 165 T C 1.834 176.489 174.700 -0.075 0.000 1.042 165 T CA 1.352 63.423 62.100 -0.047 0.000 1.140 165 T CB -0.244 68.599 68.868 -0.042 0.000 0.870 165 T HN 0.408 nan 8.240 nan 0.000 0.445 166 K N 0.797 121.141 120.400 -0.093 0.000 2.097 166 K HA 0.026 4.346 4.320 0.000 0.000 0.206 166 K C 2.095 178.590 176.600 -0.175 0.000 1.049 166 K CA 1.062 57.289 56.287 -0.100 0.000 0.933 166 K CB -0.225 32.238 32.500 -0.061 0.000 0.717 166 K HN 0.349 nan 8.250 nan 0.000 0.442 167 I N 0.694 121.175 120.570 -0.148 0.000 2.876 167 I HA -0.168 4.003 4.170 0.000 0.000 0.264 167 I C 1.794 177.807 176.117 -0.173 0.000 1.204 167 I CA 0.509 61.695 61.300 -0.191 0.000 1.485 167 I CB 0.144 38.142 38.000 -0.002 0.000 1.103 167 I HN 0.095 nan 8.210 nan 0.000 0.446 168 L N -0.126 121.044 121.223 -0.087 0.000 2.477 168 L HA -0.014 4.327 4.340 0.000 0.000 0.220 168 L C 2.248 179.046 176.870 -0.119 0.000 1.106 168 L CA 0.162 54.977 54.840 -0.041 0.000 0.851 168 L CB -0.207 41.852 42.059 0.001 0.000 0.994 168 L HN 0.103 nan 8.230 nan 0.000 0.462 169 E N 1.279 121.384 120.200 -0.159 0.000 2.113 169 E HA -0.247 4.103 4.350 0.000 0.000 0.210 169 E C -0.606 175.901 176.600 -0.155 0.000 1.040 169 E CA 2.213 58.525 56.400 -0.147 0.000 0.847 169 E CB -1.111 28.501 29.700 -0.147 0.000 0.755 169 E HN 0.249 nan 8.360 nan 0.000 0.459 170 P HA -0.126 nan 4.420 nan 0.000 0.216 170 P C 1.184 178.371 177.300 -0.188 0.000 1.150 170 P CA 1.141 64.159 63.100 -0.136 0.000 0.843 170 P CB -0.154 31.534 31.700 -0.021 0.000 0.787 171 F N 0.822 120.473 119.950 -0.498 0.000 2.098 171 F HA -0.058 4.469 4.527 0.000 0.000 0.294 171 F C 1.953 177.620 175.800 -0.222 0.000 1.107 171 F CA 1.464 59.212 58.000 -0.420 0.000 1.234 171 F CB -0.394 38.266 39.000 -0.568 0.000 1.002 171 F HN -0.306 nan 8.300 nan 0.000 0.472 172 K N -0.085 120.270 120.400 -0.074 0.000 2.286 172 K HA -0.166 4.154 4.320 0.000 0.000 0.203 172 K C 1.572 178.073 176.600 -0.164 0.000 1.045 172 K CA 1.078 57.310 56.287 -0.092 0.000 0.935 172 K CB -0.007 32.483 32.500 -0.016 0.000 0.737 172 K HN 0.260 nan 8.250 nan 0.000 0.460 173 K N -0.952 119.342 120.400 -0.176 0.000 2.335 173 K HA 0.001 4.321 4.320 0.000 0.000 0.195 173 K C 2.303 178.796 176.600 -0.179 0.000 1.058 173 K CA 0.673 56.873 56.287 -0.145 0.000 0.988 173 K CB -0.003 32.438 32.500 -0.098 0.000 0.880 173 K HN 0.151 nan 8.250 nan 0.000 0.513 174 Q N 1.534 121.188 119.800 -0.244 0.000 2.311 174 Q HA 0.017 4.358 4.340 0.000 0.000 0.203 174 Q C 0.539 176.345 176.000 -0.324 0.000 0.954 174 Q CA 0.996 56.654 55.803 -0.241 0.000 0.885 174 Q CB -0.457 28.142 28.738 -0.233 0.000 0.963 174 Q HN 0.295 nan 8.270 nan 0.000 0.471 175 N N -0.218 118.194 118.700 -0.480 0.000 2.690 175 N HA 0.220 4.960 4.740 0.000 0.000 0.255 175 N C -2.581 172.734 175.510 -0.326 0.000 1.195 175 N CA -1.163 51.598 53.050 -0.481 0.000 0.790 175 N CB 2.314 40.256 38.487 -0.909 0.000 1.216 175 N HN 0.075 nan 8.380 nan 0.000 0.528 176 P HA -0.014 nan 4.420 nan 0.000 0.214 176 P C 0.623 177.869 177.300 -0.090 0.000 1.162 176 P CA 1.022 64.047 63.100 -0.126 0.000 0.871 176 P CB 0.507 32.146 31.700 -0.102 0.000 0.783 177 D N -0.530 119.821 120.400 -0.081 0.000 2.263 177 D HA -0.047 4.593 4.640 0.000 0.000 0.208 177 D C 0.815 177.090 176.300 -0.041 0.000 0.971 177 D CA 0.520 54.484 54.000 -0.059 0.000 0.867 177 D CB -0.706 40.061 40.800 -0.054 0.000 0.929 177 D HN 0.211 nan 8.370 nan 0.000 0.492 178 I N 1.422 121.976 120.570 -0.028 0.000 2.662 178 I HA -0.075 4.095 4.170 0.000 0.000 0.285 178 I C -0.023 176.117 176.117 0.038 0.000 1.161 178 I CA -0.053 61.268 61.300 0.034 0.000 1.415 178 I CB 0.728 38.795 38.000 0.112 0.000 1.385 178 I HN -0.308 nan 8.210 nan 0.000 0.552 179 V N 8.596 128.528 119.914 0.030 0.000 2.383 179 V HA 0.361 4.481 4.120 0.000 0.000 0.275 179 V C 0.227 176.363 176.094 0.070 0.000 1.036 179 V CA -0.339 61.968 62.300 0.013 0.000 0.889 179 V CB 1.171 32.968 31.823 -0.044 0.000 0.985 179 V HN 0.443 nan 8.190 nan 0.000 0.459 180 I N 5.345 125.967 120.570 0.087 0.000 2.433 180 I HA 0.437 4.607 4.170 0.000 0.000 0.292 180 I C -1.151 175.094 176.117 0.214 0.000 1.001 180 I CA -0.746 60.645 61.300 0.151 0.000 1.119 180 I CB 1.827 39.909 38.000 0.138 0.000 1.289 180 I HN 0.520 nan 8.210 nan 0.000 0.438 181 Y N 5.962 126.337 120.300 0.126 0.000 2.376 181 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 181 Y C -0.777 175.278 175.900 0.259 0.000 0.965 181 Y CA -1.485 56.701 58.100 0.143 0.000 1.078 181 Y CB 1.773 40.290 38.460 0.095 0.000 1.193 181 Y HN 0.526 nan 8.280 nan 0.000 0.452 182 Q N 6.152 126.266 119.800 0.523 0.000 2.425 182 Q HA 0.250 4.591 4.340 0.000 0.000 0.254 182 Q C -2.150 173.881 176.000 0.052 0.000 1.032 182 Q CA -0.621 55.321 55.803 0.231 0.000 0.798 182 Q CB 0.766 29.662 28.738 0.264 0.000 1.210 182 Q HN 0.632 nan 8.270 nan 0.000 0.491 183 Y N 5.486 125.673 120.300 -0.188 0.000 2.328 183 Y HA 0.310 4.860 4.550 0.000 0.000 0.333 183 Y C 0.291 176.247 175.900 0.094 0.000 0.958 183 Y CA -0.677 57.318 58.100 -0.175 0.000 1.167 183 Y CB 0.731 38.992 38.460 -0.330 0.000 1.151 183 Y HN 0.986 nan 8.280 nan 0.000 0.470 184 M N 2.095 121.613 119.600 -0.136 0.000 7.319 184 M HA -0.381 4.099 4.480 0.000 0.000 0.313 184 M C 0.276 176.645 176.300 0.116 0.000 0.480 184 M CA 2.519 57.768 55.300 -0.085 0.000 1.311 184 M CB -0.853 31.648 32.600 -0.164 0.000 0.421 184 M HN 0.689 nan 8.290 nan 0.000 0.747 185 D N 0.831 121.290 120.400 0.099 0.000 2.325 185 D HA 0.198 4.838 4.640 0.000 0.000 0.225 185 D C -0.569 175.711 176.300 -0.033 0.000 1.096 185 D CA 0.336 54.356 54.000 0.033 0.000 0.844 185 D CB -0.425 40.319 40.800 -0.093 0.000 0.925 185 D HN 0.390 nan 8.370 nan 0.000 0.513 186 D N 0.611 121.026 120.400 0.024 0.000 2.228 186 D HA 0.354 4.995 4.640 0.000 0.000 0.247 186 D C -0.336 175.964 176.300 0.000 0.000 0.995 186 D CA -0.628 53.339 54.000 -0.055 0.000 0.903 186 D CB 2.423 43.153 40.800 -0.117 0.000 1.205 186 D HN -0.112 nan 8.370 nan 0.000 0.459 187 L N 2.311 123.483 121.223 -0.086 0.000 2.388 187 L HA 0.257 4.597 4.340 0.000 0.000 0.267 187 L C -1.526 175.345 176.870 0.002 0.000 0.995 187 L CA -0.574 54.285 54.840 0.031 0.000 0.864 187 L CB 0.412 42.479 42.059 0.014 0.000 1.216 187 L HN 0.225 nan 8.230 nan 0.000 0.430 188 Y N 3.749 124.113 120.300 0.107 0.000 2.365 188 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 188 Y C 0.129 176.100 175.900 0.119 0.000 1.016 188 Y CA -0.425 57.749 58.100 0.123 0.000 1.196 188 Y CB 1.032 39.582 38.460 0.150 0.000 1.167 188 Y HN 0.202 nan 8.280 nan 0.000 0.509 189 V N 3.224 123.265 119.914 0.211 0.000 2.409 189 V HA 0.789 4.910 4.120 0.000 0.000 0.291 189 V C 0.254 176.460 176.094 0.186 0.000 1.020 189 V CA -0.802 61.604 62.300 0.175 0.000 0.848 189 V CB 1.363 33.260 31.823 0.124 0.000 0.990 189 V HN 0.908 nan 8.190 nan 0.000 0.430 190 G N 2.683 111.559 108.800 0.127 0.000 2.643 190 G HA2 0.720 4.681 3.960 0.000 0.000 0.305 190 G HA3 0.720 4.681 3.960 0.000 0.000 0.305 190 G C -0.519 174.381 174.900 -0.000 0.000 1.387 190 G CA -0.114 45.004 45.100 0.030 0.000 0.982 190 G HN 0.904 nan 8.290 nan 0.000 0.501 191 S N 0.089 115.742 115.700 -0.078 0.000 2.811 191 S HA 0.604 5.074 4.470 0.000 0.000 0.311 191 S C -0.485 174.035 174.600 -0.135 0.000 1.152 191 S CA -0.779 57.389 58.200 -0.053 0.000 0.864 191 S CB 2.379 65.628 63.200 0.082 0.000 1.226 191 S HN 0.334 nan 8.310 nan 0.000 0.541 192 D N 0.203 120.552 120.400 -0.085 0.000 2.431 192 D HA 0.300 4.940 4.640 0.000 0.000 0.213 192 D C 0.011 176.271 176.300 -0.067 0.000 1.130 192 D CA 0.072 54.018 54.000 -0.089 0.000 0.834 192 D CB 0.173 40.934 40.800 -0.065 0.000 0.985 192 D HN 0.349 nan 8.370 nan 0.000 0.504 193 L N 1.904 123.099 121.223 -0.047 0.000 2.436 193 L HA 0.156 4.496 4.340 0.000 0.000 0.265 193 L C 1.207 178.069 176.870 -0.013 0.000 1.168 193 L CA -0.505 54.335 54.840 -0.001 0.000 0.815 193 L CB 0.672 42.775 42.059 0.073 0.000 1.109 193 L HN -0.017 nan 8.230 nan 0.000 0.462 194 E N 2.437 122.647 120.200 0.016 0.000 2.376 194 E HA 0.100 4.450 4.350 0.000 0.000 0.254 194 E C 1.029 177.666 176.600 0.062 0.000 1.213 194 E CA -0.753 55.662 56.400 0.025 0.000 0.945 194 E CB 0.661 30.382 29.700 0.035 0.000 1.057 194 E HN 0.423 nan 8.360 nan 0.000 0.479 195 I N 0.184 120.799 120.570 0.076 0.000 2.064 195 I HA -0.314 3.857 4.170 0.000 0.000 0.234 195 I C 2.264 178.445 176.117 0.106 0.000 1.019 195 I CA 2.249 63.616 61.300 0.111 0.000 1.301 195 I CB -2.539 35.535 38.000 0.123 0.000 1.017 195 I HN 0.844 nan 8.210 nan 0.000 0.392 196 G N 0.128 108.974 108.800 0.076 0.000 2.505 196 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 196 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 196 G C 1.645 176.577 174.900 0.055 0.000 1.145 196 G CA 0.861 45.994 45.100 0.056 0.000 0.761 196 G HN 0.485 nan 8.290 nan 0.000 0.571 197 Q N -0.733 119.107 119.800 0.066 0.000 2.187 197 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 197 Q C 2.170 178.225 176.000 0.091 0.000 0.957 197 Q CA 0.959 56.800 55.803 0.064 0.000 0.857 197 Q CB -0.301 28.471 28.738 0.056 0.000 0.929 197 Q HN 0.802 nan 8.270 nan 0.000 0.453 198 H N 0.215 119.292 119.070 0.012 0.000 2.415 198 H HA 0.098 4.654 4.556 0.000 0.000 0.297 198 H C 1.636 176.979 175.328 0.023 0.000 1.048 198 H CA 0.519 56.575 56.048 0.013 0.000 1.365 198 H CB 0.455 30.208 29.762 -0.015 0.000 1.421 198 H HN 0.087 nan 8.280 nan 0.000 0.533 199 R N 0.122 120.603 120.500 -0.032 0.000 2.127 199 R HA -0.100 4.240 4.340 0.000 0.000 0.238 199 R C 2.501 178.747 176.300 -0.090 0.000 1.134 199 R CA 2.006 58.060 56.100 -0.076 0.000 0.975 199 R CB -0.154 30.159 30.300 0.021 0.000 0.865 199 R HN 0.470 nan 8.270 nan 0.000 0.447 200 T N -1.794 112.733 114.554 -0.045 0.000 3.009 200 T HA 0.038 4.388 4.350 0.000 0.000 0.258 200 T C 1.756 176.447 174.700 -0.015 0.000 1.063 200 T CA 0.447 62.535 62.100 -0.020 0.000 1.139 200 T CB 0.079 68.951 68.868 0.008 0.000 0.890 200 T HN -0.107 nan 8.240 nan 0.000 0.471 201 K N 0.883 121.266 120.400 -0.029 0.000 2.211 201 K HA 0.123 4.444 4.320 0.000 0.000 0.204 201 K C 1.855 178.466 176.600 0.019 0.000 1.047 201 K CA 0.705 57.018 56.287 0.043 0.000 0.935 201 K CB -0.511 32.019 32.500 0.049 0.000 0.728 201 K HN 0.373 nan 8.250 nan 0.000 0.452 202 I N 0.481 120.961 120.570 -0.151 0.000 2.480 202 I HA -0.096 4.074 4.170 0.000 0.000 0.251 202 I C 1.932 177.979 176.117 -0.117 0.000 1.124 202 I CA 0.950 62.142 61.300 -0.180 0.000 1.444 202 I CB -0.794 37.057 38.000 -0.248 0.000 1.098 202 I HN 0.216 nan 8.210 nan 0.000 0.428 203 E N 0.936 121.095 120.200 -0.069 0.000 2.118 203 E HA -0.254 4.096 4.350 0.000 0.000 0.195 203 E C 1.987 178.581 176.600 -0.009 0.000 0.992 203 E CA 1.054 57.434 56.400 -0.034 0.000 0.804 203 E CB 0.059 29.751 29.700 -0.013 0.000 0.741 203 E HN 0.502 nan 8.360 nan 0.000 0.458 204 E N 0.267 120.482 120.200 0.026 0.000 2.049 204 E HA -0.219 4.131 4.350 0.000 0.000 0.198 204 E C 2.172 178.789 176.600 0.029 0.000 1.007 204 E CA 1.065 57.528 56.400 0.105 0.000 0.809 204 E CB -0.111 29.736 29.700 0.245 0.000 0.749 204 E HN 0.065 nan 8.360 nan 0.000 0.450 205 L N 1.364 122.448 121.223 -0.231 0.000 2.131 205 L HA -0.160 4.180 4.340 0.000 0.000 0.210 205 L C 2.107 178.862 176.870 -0.192 0.000 1.092 205 L CA 1.632 56.132 54.840 -0.566 0.000 0.759 205 L CB -0.369 41.138 42.059 -0.919 0.000 0.903 205 L HN 0.042 nan 8.230 nan 0.000 0.435 206 R N -0.961 119.472 120.500 -0.111 0.000 2.070 206 R HA -0.167 4.173 4.340 0.000 0.000 0.233 206 R C 2.254 178.556 176.300 0.003 0.000 1.137 206 R CA 1.711 57.781 56.100 -0.050 0.000 0.945 206 R CB -0.316 29.958 30.300 -0.043 0.000 0.845 206 R HN 0.391 nan 8.270 nan 0.000 0.430 207 Q N -0.684 119.134 119.800 0.031 0.000 2.167 207 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 207 Q C 1.949 178.012 176.000 0.105 0.000 0.970 207 Q CA 1.285 57.124 55.803 0.061 0.000 0.855 207 Q CB -0.305 28.475 28.738 0.069 0.000 0.911 207 Q HN 0.435 nan 8.270 nan 0.000 0.438 208 H N -0.276 118.827 119.070 0.056 0.000 2.389 208 H HA -0.049 4.507 4.556 0.000 0.000 0.299 208 H C 1.640 177.055 175.328 0.145 0.000 1.081 208 H CA 1.177 57.303 56.048 0.130 0.000 1.345 208 H CB 0.067 29.872 29.762 0.071 0.000 1.393 208 H HN 0.255 nan 8.280 nan 0.000 0.520 209 L N 0.068 121.336 121.223 0.075 0.000 2.217 209 L HA -0.153 4.187 4.340 0.000 0.000 0.211 209 L C 2.530 179.428 176.870 0.046 0.000 1.107 209 L CA 0.152 55.024 54.840 0.053 0.000 0.783 209 L CB -0.143 41.937 42.059 0.035 0.000 0.919 209 L HN 0.190 nan 8.230 nan 0.000 0.442 210 L N -0.363 120.881 121.223 0.035 0.000 1.993 210 L HA -0.126 4.215 4.340 0.000 0.000 0.206 210 L C 2.696 179.583 176.870 0.028 0.000 1.074 210 L CA 1.635 56.493 54.840 0.029 0.000 0.746 210 L CB -0.556 41.515 42.059 0.020 0.000 0.896 210 L HN 0.087 nan 8.230 nan 0.000 0.435 211 R N -1.568 118.944 120.500 0.020 0.000 2.115 211 R HA -0.259 4.081 4.340 0.000 0.000 0.239 211 R C 1.841 178.106 176.300 -0.058 0.000 1.133 211 R CA 2.113 58.197 56.100 -0.026 0.000 0.935 211 R CB -1.072 29.215 30.300 -0.022 0.000 0.853 211 R HN 0.330 nan 8.270 nan 0.000 0.433 212 W N 1.076 122.267 121.300 -0.182 0.000 3.124 212 W HA 0.046 4.706 4.660 0.000 0.000 0.248 212 W C 0.868 177.350 176.519 -0.061 0.000 1.323 212 W CA 1.170 58.422 57.345 -0.154 0.000 1.450 212 W CB -0.247 29.042 29.460 -0.286 0.000 1.108 212 W HN 0.429 nan 8.180 nan 0.000 0.717 213 G N -1.602 107.263 108.800 0.109 0.000 2.352 213 G HA2 0.022 3.982 3.960 0.000 0.000 0.283 213 G HA3 0.022 3.982 3.960 0.000 0.000 0.283 213 G C -1.303 173.646 174.900 0.082 0.000 1.308 213 G CA -0.956 44.211 45.100 0.111 0.000 0.892 213 G HN -0.124 nan 8.290 nan 0.000 0.504 214 L N 1.600 122.878 121.223 0.091 0.000 2.872 214 L HA 0.363 4.703 4.340 0.000 0.000 0.245 214 L C 1.758 178.663 176.870 0.058 0.000 1.211 214 L CA 0.672 55.550 54.840 0.063 0.000 1.013 214 L CB -0.232 41.862 42.059 0.058 0.000 1.326 214 L HN 0.847 nan 8.230 nan 0.000 0.525 215 T N -2.189 112.415 114.554 0.082 0.000 2.853 215 T HA 0.368 4.718 4.350 0.000 0.000 0.298 215 T C 0.266 174.975 174.700 0.014 0.000 0.978 215 T CA -0.233 61.897 62.100 0.050 0.000 1.152 215 T CB 0.439 69.380 68.868 0.122 0.000 0.914 215 T HN 0.212 nan 8.240 nan 0.000 0.539 216 T N 5.295 119.832 114.554 -0.028 0.000 2.928 216 T HA 0.484 4.834 4.350 0.000 0.000 0.296 216 T C -2.953 171.714 174.700 -0.055 0.000 1.000 216 T CA -1.181 60.902 62.100 -0.029 0.000 0.989 216 T CB 1.854 70.711 68.868 -0.018 0.000 1.005 216 T HN 0.368 nan 8.240 nan 0.000 0.442 217 P HA 0.251 nan 4.420 nan 0.000 0.288 217 P C -0.267 177.000 177.300 -0.054 0.000 1.363 217 P CA -0.528 62.535 63.100 -0.062 0.000 0.837 217 P CB 0.343 32.008 31.700 -0.057 0.000 0.981 218 D N 3.389 123.752 120.400 -0.062 0.000 2.571 218 D HA -0.062 4.578 4.640 0.000 0.000 0.231 218 D C 0.219 176.491 176.300 -0.048 0.000 1.133 218 D CA 0.573 54.541 54.000 -0.053 0.000 0.862 218 D CB 0.863 41.626 40.800 -0.062 0.000 1.179 218 D HN 0.220 nan 8.370 nan 0.000 0.474 219 K N 2.886 123.263 120.400 -0.038 0.000 2.530 219 K HA -0.046 4.274 4.320 0.000 0.000 0.280 219 K C 0.316 176.895 176.600 -0.036 0.000 1.004 219 K CA 0.343 56.611 56.287 -0.033 0.000 1.071 219 K CB 0.599 33.083 32.500 -0.028 0.000 0.876 219 K HN 0.085 nan 8.250 nan 0.000 0.487 220 K N 2.376 122.760 120.400 -0.027 0.000 2.265 220 K HA 0.399 4.719 4.320 0.000 0.000 0.267 220 K C -0.259 176.333 176.600 -0.012 0.000 0.994 220 K CA -0.322 55.952 56.287 -0.022 0.000 0.860 220 K CB 1.457 33.953 32.500 -0.007 0.000 1.099 220 K HN 0.856 nan 8.250 nan 0.000 0.448 221 H N -0.884 118.176 119.070 -0.017 0.000 3.094 221 H HA 0.675 5.231 4.556 0.000 0.000 0.335 221 H C -0.632 174.689 175.328 -0.012 0.000 1.254 221 H CA -0.250 55.793 56.048 -0.009 0.000 1.240 221 H CB 1.202 30.955 29.762 -0.014 0.000 1.936 221 H HN 0.786 nan 8.280 nan 0.000 0.536 222 Q N 0.334 120.135 119.800 0.003 0.000 3.012 222 Q HA 0.634 4.974 4.340 0.000 0.000 0.285 222 Q C -1.498 174.521 176.000 0.032 0.000 0.922 222 Q CA -0.196 55.611 55.803 0.007 0.000 0.813 222 Q CB 0.377 29.114 28.738 -0.002 0.000 1.779 222 Q HN 1.354 nan 8.270 nan 0.000 0.500 223 K N 1.012 121.435 120.400 0.038 0.000 2.764 223 K HA 0.458 4.778 4.320 0.000 0.000 0.239 223 K C -1.101 175.545 176.600 0.075 0.000 1.048 223 K CA -0.026 56.300 56.287 0.064 0.000 1.057 223 K CB 1.079 33.608 32.500 0.047 0.000 1.251 223 K HN 0.748 nan 8.250 nan 0.000 0.524 224 E N 2.589 122.847 120.200 0.097 0.000 2.239 224 E HA 0.290 4.640 4.350 0.000 0.000 0.261 224 E C -1.903 174.765 176.600 0.114 0.000 1.016 224 E CA -2.623 53.830 56.400 0.089 0.000 0.882 224 E CB 1.380 31.130 29.700 0.083 0.000 1.190 224 E HN 0.193 nan 8.360 nan 0.000 0.415 225 P HA -0.113 nan 4.420 nan 0.000 0.216 225 P C -2.243 175.091 177.300 0.058 0.000 1.154 225 P CA 1.241 64.386 63.100 0.076 0.000 0.865 225 P CB -0.698 31.025 31.700 0.037 0.000 0.789 226 P HA 0.048 nan 4.420 nan 0.000 0.280 226 P C -0.515 176.883 177.300 0.163 0.000 1.244 226 P CA -0.312 62.776 63.100 -0.022 0.000 0.784 226 P CB 0.343 32.058 31.700 0.024 0.000 0.913 227 F N 2.758 122.746 119.950 0.065 0.000 2.495 227 F HA 0.018 4.545 4.527 0.000 0.000 0.370 227 F C 1.312 177.165 175.800 0.089 0.000 1.117 227 F CA 0.140 58.182 58.000 0.069 0.000 1.060 227 F CB -0.852 38.188 39.000 0.067 0.000 1.065 227 F HN 0.148 nan 8.300 nan 0.000 0.571 228 L N 2.714 124.098 121.223 0.268 0.000 3.141 228 L HA 0.167 4.507 4.340 0.000 0.000 0.263 228 L C 1.697 178.643 176.870 0.127 0.000 1.312 228 L CA -0.304 54.647 54.840 0.185 0.000 1.012 228 L CB -1.090 41.050 42.059 0.135 0.000 1.408 228 L HN 0.749 nan 8.230 nan 0.000 0.559 229 W N 0.375 121.744 121.300 0.115 0.000 2.376 229 W HA -0.099 4.561 4.660 0.000 0.000 0.324 229 W C 2.473 179.021 176.519 0.049 0.000 1.191 229 W CA 2.411 59.785 57.345 0.048 0.000 1.282 229 W CB -0.557 28.897 29.460 -0.010 0.000 1.185 229 W HN 0.256 nan 8.180 nan 0.000 0.458 230 M N 0.804 120.442 119.600 0.062 0.000 2.214 230 M HA 0.523 5.003 4.480 0.000 0.000 0.257 230 M C 1.575 177.916 176.300 0.069 0.000 1.125 230 M CA 2.118 57.450 55.300 0.054 0.000 1.099 230 M CB -1.434 31.201 32.600 0.057 0.000 1.209 230 M HN 1.039 nan 8.290 nan 0.000 0.448 231 G N -2.889 105.973 108.800 0.104 0.000 2.788 231 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 231 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 231 G C -1.150 173.882 174.900 0.221 0.000 1.305 231 G CA -0.297 44.880 45.100 0.128 0.000 1.005 231 G HN 0.706 nan 8.290 nan 0.000 0.496 232 Y N 1.343 121.684 120.300 0.069 0.000 2.724 232 Y HA 0.295 4.845 4.550 0.000 0.000 0.354 232 Y C 0.487 176.473 175.900 0.143 0.000 1.270 232 Y CA -1.137 57.020 58.100 0.096 0.000 1.902 232 Y CB -0.895 37.599 38.460 0.057 0.000 1.981 232 Y HN 0.383 nan 8.280 nan 0.000 0.428 233 E N 4.017 124.293 120.200 0.127 0.000 2.081 233 E HA 0.162 4.512 4.350 0.000 0.000 0.270 233 E C -0.645 176.004 176.600 0.080 0.000 1.180 233 E CA 0.039 56.483 56.400 0.074 0.000 0.926 233 E CB 0.235 30.031 29.700 0.160 0.000 1.035 233 E HN 0.526 nan 8.360 nan 0.000 0.418 234 L N 3.224 124.414 121.223 -0.055 0.000 2.375 234 L HA 0.300 4.640 4.340 0.000 0.000 0.271 234 L C -0.064 176.843 176.870 0.062 0.000 1.107 234 L CA -0.643 54.235 54.840 0.063 0.000 0.806 234 L CB 0.441 42.492 42.059 -0.013 0.000 1.146 234 L HN 0.518 nan 8.230 nan 0.000 0.447 235 H N 1.655 120.676 119.070 -0.082 0.000 2.530 235 H HA 0.250 4.806 4.556 0.000 0.000 0.246 235 H C -2.027 173.030 175.328 -0.452 0.000 1.346 235 H CA -2.288 53.654 56.048 -0.177 0.000 1.424 235 H CB 0.479 30.222 29.762 -0.032 0.000 1.445 235 H HN 0.321 nan 8.280 nan 0.000 0.511 236 P HA -0.083 nan 4.420 nan 0.000 0.240 236 P C 1.150 178.046 177.300 -0.672 0.000 1.186 236 P CA 1.611 63.878 63.100 -1.388 0.000 0.755 236 P CB 0.060 31.160 31.700 -1.001 0.000 0.870 237 D N -0.019 120.216 120.400 -0.275 0.000 2.271 237 D HA -0.030 4.611 4.640 0.000 0.000 0.206 237 D C 1.491 177.828 176.300 0.061 0.000 0.967 237 D CA 0.512 54.459 54.000 -0.088 0.000 0.867 237 D CB -0.601 40.172 40.800 -0.046 0.000 0.960 237 D HN 0.253 nan 8.370 nan 0.000 0.509 238 K N -0.719 119.790 120.400 0.181 0.000 2.476 238 K HA 0.100 4.420 4.320 0.000 0.000 0.196 238 K C -0.023 176.856 176.600 0.465 0.000 1.025 238 K CA -0.511 55.945 56.287 0.282 0.000 1.138 238 K CB 0.061 32.718 32.500 0.262 0.000 0.860 238 K HN 0.532 nan 8.250 nan 0.000 0.515 239 W N 3.783 125.097 121.300 0.023 0.000 1.319 239 W HA -0.014 4.646 4.660 0.000 0.000 0.506 239 W C 0.031 176.559 176.519 0.016 0.000 0.626 239 W CA -0.149 57.208 57.345 0.020 0.000 2.268 239 W CB -0.300 29.156 29.460 -0.007 0.000 1.536 239 W HN 0.024 nan 8.180 nan 0.000 0.199 240 T N -1.730 112.939 114.554 0.192 0.000 2.912 240 T HA 0.759 5.109 4.350 0.000 0.000 0.288 240 T C -0.363 174.369 174.700 0.052 0.000 1.030 240 T CA -0.865 61.300 62.100 0.107 0.000 1.020 240 T CB 2.255 71.176 68.868 0.088 0.000 1.056 240 T HN -0.008 nan 8.240 nan 0.000 0.480 241 V N -0.557 119.377 119.914 0.034 0.000 2.612 241 V HA 0.926 5.046 4.120 0.000 0.000 0.301 241 V C -0.351 175.752 176.094 0.016 0.000 1.059 241 V CA -0.600 61.705 62.300 0.007 0.000 0.886 241 V CB 1.361 33.169 31.823 -0.026 0.000 1.007 241 V HN 1.371 nan 8.190 nan 0.000 0.426 242 Q N 4.398 124.206 119.800 0.014 0.000 3.576 242 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 242 Q C -2.285 173.727 176.000 0.020 0.000 0.771 242 Q CA 0.033 55.850 55.803 0.023 0.000 0.897 242 Q CB 0.251 29.004 28.738 0.026 0.000 1.551 242 Q HN 0.826 nan 8.270 nan 0.000 0.388 243 P HA 0.060 nan 4.420 nan 0.000 0.217 243 P C 0.442 177.765 177.300 0.038 0.000 1.151 243 P CA 0.370 63.486 63.100 0.026 0.000 0.828 243 P CB 0.109 31.818 31.700 0.014 0.000 0.788 244 I N 1.350 121.940 120.570 0.033 0.000 2.933 244 I HA -0.047 4.123 4.170 0.000 0.000 0.301 244 I C 0.283 176.399 176.117 -0.001 0.000 1.163 244 I CA -0.024 61.294 61.300 0.029 0.000 1.629 244 I CB -0.477 37.541 38.000 0.030 0.000 1.530 244 I HN -0.184 nan 8.210 nan 0.000 0.755 245 V N 5.896 125.800 119.914 -0.018 0.000 2.276 245 V HA 0.212 4.332 4.120 0.000 0.000 0.249 245 V C 0.313 176.295 176.094 -0.186 0.000 1.160 245 V CA -0.617 61.640 62.300 -0.072 0.000 1.042 245 V CB 0.477 32.272 31.823 -0.048 0.000 1.224 245 V HN 0.445 nan 8.190 nan 0.000 0.496 246 L N 7.594 128.728 121.223 -0.148 0.000 2.462 246 L HA 0.388 4.728 4.340 0.000 0.000 0.272 246 L C -1.521 175.219 176.870 -0.217 0.000 1.166 246 L CA -0.945 53.778 54.840 -0.195 0.000 0.880 246 L CB 1.216 43.213 42.059 -0.103 0.000 1.142 246 L HN 0.540 nan 8.230 nan 0.000 0.473 247 P HA 0.045 nan 4.420 nan 0.000 0.265 247 P C 0.044 177.273 177.300 -0.119 0.000 1.222 247 P CA -0.161 62.798 63.100 -0.234 0.000 0.767 247 P CB 0.512 32.030 31.700 -0.304 0.000 0.801 248 E N 3.162 123.319 120.200 -0.071 0.000 2.152 248 E HA -0.107 4.243 4.350 0.000 0.000 0.192 248 E C 1.638 178.228 176.600 -0.017 0.000 0.983 248 E CA 1.311 57.683 56.400 -0.048 0.000 0.818 248 E CB -0.800 28.883 29.700 -0.029 0.000 0.758 248 E HN 0.346 nan 8.360 nan 0.000 0.467 249 K N 0.822 121.261 120.400 0.066 0.000 2.469 249 K HA 0.283 4.604 4.320 0.000 0.000 0.201 249 K C 0.441 177.220 176.600 0.298 0.000 1.028 249 K CA 0.870 57.309 56.287 0.252 0.000 1.170 249 K CB -1.004 31.688 32.500 0.320 0.000 0.874 249 K HN 0.478 nan 8.250 nan 0.000 0.507 250 D N 0.637 121.102 120.400 0.107 0.000 2.404 250 D HA 0.482 5.122 4.640 0.000 0.000 0.267 250 D C 0.239 176.564 176.300 0.042 0.000 1.194 250 D CA 0.165 54.227 54.000 0.104 0.000 0.910 250 D CB 0.123 40.941 40.800 0.029 0.000 1.090 250 D HN 0.566 nan 8.370 nan 0.000 0.511 251 S N -1.838 113.899 115.700 0.062 0.000 2.843 251 S HA 0.004 4.475 4.470 0.000 0.000 0.194 251 S C 0.720 175.324 174.600 0.005 0.000 0.785 251 S CA -0.424 57.775 58.200 -0.002 0.000 1.333 251 S CB -1.024 62.128 63.200 -0.081 0.000 1.290 251 S HN 0.546 nan 8.310 nan 0.000 0.563 252 W N 3.980 125.279 121.300 -0.001 0.000 2.481 252 W HA 0.184 4.844 4.660 0.000 0.000 0.293 252 W C 1.303 177.826 176.519 0.006 0.000 1.201 252 W CA 1.941 59.287 57.345 0.002 0.000 1.328 252 W CB -0.222 29.239 29.460 0.003 0.000 1.112 252 W HN 0.541 nan 8.180 nan 0.000 0.546 253 T N -3.852 110.861 114.554 0.265 0.000 2.819 253 T HA 0.346 4.696 4.350 0.000 0.000 0.271 253 T C 0.954 175.716 174.700 0.103 0.000 0.986 253 T CA -0.358 61.836 62.100 0.155 0.000 0.989 253 T CB 1.702 70.640 68.868 0.117 0.000 1.396 253 T HN -0.250 nan 8.240 nan 0.000 0.597 254 V N 0.982 120.941 119.914 0.076 0.000 2.407 254 V HA -0.015 4.106 4.120 0.000 0.000 0.245 254 V C 2.764 178.893 176.094 0.058 0.000 1.041 254 V CA 1.823 64.157 62.300 0.057 0.000 1.040 254 V CB -1.307 30.543 31.823 0.044 0.000 0.671 254 V HN 0.890 nan 8.190 nan 0.000 0.455 255 N N 0.705 119.443 118.700 0.062 0.000 2.120 255 N HA -0.178 4.562 4.740 0.000 0.000 0.188 255 N C 1.441 177.004 175.510 0.087 0.000 1.024 255 N CA 1.560 54.650 53.050 0.066 0.000 0.852 255 N CB -0.218 38.305 38.487 0.060 0.000 1.003 255 N HN 0.419 nan 8.380 nan 0.000 0.424 256 D N -0.024 120.436 120.400 0.100 0.000 2.123 256 D HA -0.113 4.528 4.640 0.000 0.000 0.196 256 D C 1.852 178.203 176.300 0.085 0.000 0.992 256 D CA 0.934 55.001 54.000 0.112 0.000 0.833 256 D CB -0.214 40.663 40.800 0.127 0.000 0.954 256 D HN 0.402 nan 8.370 nan 0.000 0.455 257 I N 0.368 120.980 120.570 0.069 0.000 2.394 257 I HA -0.221 3.949 4.170 0.000 0.000 0.251 257 I C 2.284 178.432 176.117 0.052 0.000 1.136 257 I CA 0.843 62.172 61.300 0.048 0.000 1.425 257 I CB -0.181 37.842 38.000 0.038 0.000 1.079 257 I HN -0.004 nan 8.210 nan 0.000 0.425 258 Q N 0.698 120.533 119.800 0.058 0.000 2.167 258 Q HA -0.193 4.148 4.340 0.000 0.000 0.202 258 Q C 2.125 178.168 176.000 0.071 0.000 0.970 258 Q CA 1.269 57.104 55.803 0.054 0.000 0.855 258 Q CB 0.066 28.831 28.738 0.046 0.000 0.911 258 Q HN 0.483 nan 8.270 nan 0.000 0.438 259 K N 0.217 120.679 120.400 0.105 0.000 2.007 259 K HA -0.121 4.200 4.320 0.000 0.000 0.206 259 K C 1.902 178.582 176.600 0.133 0.000 1.047 259 K CA 0.736 57.124 56.287 0.167 0.000 0.937 259 K CB -0.175 32.491 32.500 0.276 0.000 0.718 259 K HN 0.059 nan 8.250 nan 0.000 0.438 260 L N 1.144 122.415 121.223 0.079 0.000 2.349 260 L HA -0.126 4.214 4.340 0.000 0.000 0.220 260 L C 1.721 178.617 176.870 0.044 0.000 1.130 260 L CA 1.341 56.202 54.840 0.035 0.000 0.791 260 L CB -0.007 42.057 42.059 0.009 0.000 0.918 260 L HN -0.066 nan 8.230 nan 0.000 0.444 261 V N -1.342 118.603 119.914 0.052 0.000 2.878 261 V HA 0.079 4.199 4.120 0.000 0.000 0.250 261 V C 2.324 178.453 176.094 0.057 0.000 1.075 261 V CA 1.093 63.421 62.300 0.047 0.000 1.096 261 V CB -0.365 31.481 31.823 0.038 0.000 0.724 261 V HN 0.535 nan 8.190 nan 0.000 0.467 262 G N 0.269 109.109 108.800 0.066 0.000 2.395 262 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 262 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 262 G C 1.601 176.553 174.900 0.087 0.000 1.177 262 G CA 0.489 45.626 45.100 0.060 0.000 0.794 262 G HN 0.439 nan 8.290 nan 0.000 0.532 263 K N 0.164 120.637 120.400 0.123 0.000 2.009 263 K HA 0.054 4.375 4.320 0.000 0.000 0.210 263 K C 2.455 179.144 176.600 0.149 0.000 1.049 263 K CA 0.907 57.285 56.287 0.152 0.000 0.929 263 K CB -0.408 32.178 32.500 0.143 0.000 0.714 263 K HN 0.200 nan 8.250 nan 0.000 0.440 264 L N 1.144 122.429 121.223 0.104 0.000 2.127 264 L HA -0.215 4.125 4.340 0.000 0.000 0.211 264 L C 2.037 178.980 176.870 0.122 0.000 1.089 264 L CA 0.974 55.869 54.840 0.092 0.000 0.757 264 L CB -0.465 41.634 42.059 0.066 0.000 0.899 264 L HN 0.264 nan 8.230 nan 0.000 0.434 265 N N -0.875 117.906 118.700 0.136 0.000 2.571 265 N HA -0.187 4.553 4.740 0.000 0.000 0.189 265 N C 1.483 177.179 175.510 0.310 0.000 1.154 265 N CA 0.639 53.785 53.050 0.159 0.000 0.907 265 N CB -0.043 38.506 38.487 0.104 0.000 0.977 265 N HN 0.412 nan 8.380 nan 0.000 0.449 266 W N -0.117 121.189 121.300 0.009 0.000 2.588 266 W HA 0.182 4.842 4.660 0.000 0.000 0.277 266 W C 1.474 177.986 176.519 -0.013 0.000 1.221 266 W CA 0.249 57.606 57.345 0.021 0.000 1.355 266 W CB 0.128 29.604 29.460 0.027 0.000 1.083 266 W HN 0.055 nan 8.180 nan 0.000 0.581 267 A N 0.267 123.141 122.820 0.090 0.000 2.276 267 A HA -0.071 4.249 4.320 0.000 0.000 0.205 267 A C 1.608 179.153 177.584 -0.065 0.000 1.234 267 A CA 1.601 53.522 52.037 -0.193 0.000 0.797 267 A CB -0.532 18.343 19.000 -0.209 0.000 0.769 267 A HN 0.242 nan 8.150 nan 0.000 0.491 268 S N -0.826 114.890 115.700 0.027 0.000 2.371 268 S HA -0.046 4.424 4.470 0.000 0.000 0.219 268 S C 1.836 176.428 174.600 -0.012 0.000 1.040 268 S CA 0.610 58.840 58.200 0.049 0.000 0.958 268 S CB -0.131 63.125 63.200 0.093 0.000 0.860 268 S HN 0.571 nan 8.310 nan 0.000 0.487 269 Q N 0.351 120.091 119.800 -0.101 0.000 2.403 269 Q HA 0.310 4.650 4.340 0.000 0.000 0.203 269 Q C 1.572 177.458 176.000 -0.190 0.000 0.932 269 Q CA 0.221 55.899 55.803 -0.208 0.000 0.945 269 Q CB 0.048 28.555 28.738 -0.386 0.000 1.045 269 Q HN 0.538 nan 8.270 nan 0.000 0.511 270 I N -1.022 119.447 120.570 -0.169 0.000 2.499 270 I HA -0.109 4.061 4.170 0.000 0.000 0.243 270 I C -0.061 176.123 176.117 0.111 0.000 1.085 270 I CA 0.416 61.652 61.300 -0.106 0.000 1.422 270 I CB 0.283 38.067 38.000 -0.360 0.000 1.165 270 I HN -0.051 nan 8.210 nan 0.000 0.440 271 Y N 2.407 122.685 120.300 -0.037 0.000 2.676 271 Y HA 0.332 4.882 4.550 0.000 0.000 0.338 271 Y C -2.249 173.641 175.900 -0.017 0.000 1.057 271 Y CA -4.154 53.938 58.100 -0.014 0.000 1.314 271 Y CB -1.006 37.452 38.460 -0.003 0.000 1.164 271 Y HN -0.037 nan 8.280 nan 0.000 0.509 272 P HA 0.050 nan 4.420 nan 0.000 0.256 272 P C 0.406 177.736 177.300 0.049 0.000 1.173 272 P CA 1.137 64.267 63.100 0.051 0.000 0.768 272 P CB 0.294 32.006 31.700 0.020 0.000 0.758 273 G N 3.402 112.227 108.800 0.042 0.000 3.316 273 G HA2 -0.176 3.784 3.960 0.000 0.000 0.445 273 G HA3 -0.176 3.784 3.960 0.000 0.000 0.445 273 G C -0.677 174.255 174.900 0.053 0.000 1.002 273 G CA -0.792 44.330 45.100 0.036 0.000 0.818 273 G HN 0.518 nan 8.290 nan 0.000 0.404 274 I N 2.017 122.621 120.570 0.057 0.000 2.730 274 I HA 0.443 4.613 4.170 0.000 0.000 0.298 274 I C -0.337 175.807 176.117 0.046 0.000 1.089 274 I CA -1.229 60.110 61.300 0.065 0.000 1.041 274 I CB 2.013 40.071 38.000 0.095 0.000 1.235 274 I HN 0.174 nan 8.210 nan 0.000 0.423 275 K N 5.606 126.029 120.400 0.039 0.000 2.281 275 K HA 0.315 4.635 4.320 0.000 0.000 0.272 275 K C 0.218 176.835 176.600 0.028 0.000 1.048 275 K CA -0.115 56.189 56.287 0.027 0.000 0.898 275 K CB 1.535 34.045 32.500 0.018 0.000 1.128 275 K HN 0.527 nan 8.250 nan 0.000 0.460 276 V N 0.327 120.257 119.914 0.027 0.000 3.485 276 V HA 0.142 4.262 4.120 0.000 0.000 0.280 276 V C 1.742 177.848 176.094 0.019 0.000 1.495 276 V CA -0.192 62.124 62.300 0.026 0.000 1.018 276 V CB -0.006 31.838 31.823 0.035 0.000 0.818 276 V HN 0.507 nan 8.190 nan 0.000 0.436 277 R N 1.492 122.002 120.500 0.016 0.000 2.143 277 R HA -0.255 4.085 4.340 0.000 0.000 0.239 277 R C 2.637 178.943 176.300 0.009 0.000 1.126 277 R CA 3.294 59.401 56.100 0.012 0.000 0.927 277 R CB -0.955 29.351 30.300 0.010 0.000 0.860 277 R HN 0.680 nan 8.270 nan 0.000 0.433 278 Q N 0.869 120.673 119.800 0.006 0.000 2.449 278 Q HA -0.131 4.209 4.340 0.000 0.000 0.214 278 Q C 1.877 177.878 176.000 0.001 0.000 0.986 278 Q CA 1.857 57.661 55.803 0.002 0.000 0.893 278 Q CB -0.473 28.264 28.738 -0.001 0.000 0.940 278 Q HN 0.355 nan 8.270 nan 0.000 0.477 279 L N -0.328 120.897 121.223 0.003 0.000 2.286 279 L HA 0.093 4.434 4.340 0.000 0.000 0.203 279 L C 2.716 179.591 176.870 0.008 0.000 1.068 279 L CA 2.040 56.881 54.840 0.003 0.000 0.811 279 L CB -0.196 41.865 42.059 0.003 0.000 0.989 279 L HN 0.446 nan 8.230 nan 0.000 0.467 280 S N -0.109 115.598 115.700 0.011 0.000 2.382 280 S HA -0.163 4.308 4.470 0.000 0.000 0.228 280 S C 2.132 176.739 174.600 0.012 0.000 1.027 280 S CA 1.291 59.500 58.200 0.014 0.000 0.991 280 S CB -0.920 62.290 63.200 0.016 0.000 0.823 280 S HN 0.443 nan 8.310 nan 0.000 0.469 281 K N 1.194 121.600 120.400 0.009 0.000 2.442 281 K HA 0.298 4.618 4.320 0.000 0.000 0.198 281 K C 1.922 178.527 176.600 0.008 0.000 1.042 281 K CA 1.122 57.413 56.287 0.008 0.000 0.958 281 K CB -1.139 31.364 32.500 0.006 0.000 0.766 281 K HN 0.566 nan 8.250 nan 0.000 0.474 282 L N -1.223 120.004 121.223 0.008 0.000 2.478 282 L HA 0.326 4.667 4.340 0.000 0.000 0.223 282 L C 1.733 178.611 176.870 0.013 0.000 1.140 282 L CA 1.555 56.400 54.840 0.008 0.000 0.842 282 L CB 0.307 42.370 42.059 0.005 0.000 0.953 282 L HN 0.257 nan 8.230 nan 0.000 0.452 283 L N -1.981 119.251 121.223 0.014 0.000 3.347 283 L HA 0.633 4.973 4.340 0.000 0.000 0.306 283 L C 2.038 178.917 176.870 0.014 0.000 1.301 283 L CA 0.407 55.257 54.840 0.017 0.000 0.985 283 L CB -1.386 40.685 42.059 0.021 0.000 1.400 283 L HN 0.251 nan 8.230 nan 0.000 0.601 284 R N 0.372 120.880 120.500 0.012 0.000 2.237 284 R HA 0.394 4.734 4.340 0.000 0.000 0.219 284 R C 1.273 177.579 176.300 0.009 0.000 1.080 284 R CA 1.055 57.161 56.100 0.010 0.000 0.995 284 R CB -0.798 29.507 30.300 0.008 0.000 0.875 284 R HN 1.343 nan 8.270 nan 0.000 0.462 285 G N -0.227 108.579 108.800 0.010 0.000 2.476 285 G HA2 0.350 4.311 3.960 0.000 0.000 0.286 285 G HA3 0.350 4.311 3.960 0.000 0.000 0.286 285 G C 0.403 175.309 174.900 0.010 0.000 1.177 285 G CA 0.339 45.444 45.100 0.010 0.000 0.870 285 G HN 0.484 nan 8.290 nan 0.000 0.528 286 T N -0.324 114.235 114.554 0.009 0.000 4.313 286 T HA 0.298 4.648 4.350 0.000 0.000 0.272 286 T C 0.489 175.195 174.700 0.010 0.000 1.298 286 T CA -0.276 61.829 62.100 0.008 0.000 1.124 286 T CB -0.224 68.648 68.868 0.006 0.000 1.352 286 T HN 0.295 nan 8.240 nan 0.000 1.013 287 K N 0.960 121.367 120.400 0.012 0.000 2.179 287 K HA 0.671 4.991 4.320 0.000 0.000 0.238 287 K C 0.496 177.104 176.600 0.015 0.000 1.033 287 K CA -0.814 55.481 56.287 0.014 0.000 0.926 287 K CB 1.045 33.555 32.500 0.017 0.000 1.151 287 K HN 0.526 nan 8.250 nan 0.000 0.492 288 A N 1.393 124.222 122.820 0.015 0.000 2.401 288 A HA 0.134 4.454 4.320 0.000 0.000 0.259 288 A C 1.430 179.025 177.584 0.020 0.000 1.103 288 A CA -0.179 51.867 52.037 0.015 0.000 0.789 288 A CB 0.013 19.021 19.000 0.013 0.000 1.035 288 A HN 0.749 nan 8.150 nan 0.000 0.491 289 L N 1.807 123.041 121.223 0.019 0.000 1.970 289 L HA -0.185 4.155 4.340 0.000 0.000 0.212 289 L C 2.473 179.361 176.870 0.029 0.000 1.071 289 L CA 2.144 56.998 54.840 0.024 0.000 0.751 289 L CB -0.671 41.400 42.059 0.020 0.000 0.889 289 L HN 0.908 nan 8.230 nan 0.000 0.432 290 T N -1.476 113.091 114.554 0.022 0.000 3.400 290 T HA 0.058 4.408 4.350 0.000 0.000 0.254 290 T C 0.576 175.291 174.700 0.026 0.000 1.153 290 T CA 0.467 62.580 62.100 0.022 0.000 1.012 290 T CB -1.068 67.806 68.868 0.009 0.000 0.994 290 T HN 0.426 nan 8.240 nan 0.000 0.555 291 E N 1.312 121.531 120.200 0.033 0.000 2.104 291 E HA 0.416 4.766 4.350 0.000 0.000 0.278 291 E C 0.194 176.830 176.600 0.059 0.000 1.127 291 E CA -0.595 55.828 56.400 0.038 0.000 0.897 291 E CB -0.194 29.526 29.700 0.033 0.000 1.043 291 E HN 0.462 nan 8.360 nan 0.000 0.410 292 V N 4.557 124.509 119.914 0.065 0.000 2.415 292 V HA 0.081 4.201 4.120 0.000 0.000 0.252 292 V C 0.615 176.782 176.094 0.123 0.000 1.043 292 V CA 0.607 62.975 62.300 0.114 0.000 1.149 292 V CB -1.508 30.372 31.823 0.094 0.000 1.143 292 V HN 0.730 nan 8.190 nan 0.000 0.478 293 I N 3.685 124.326 120.570 0.118 0.000 2.354 293 I HA 0.678 4.848 4.170 0.000 0.000 0.292 293 I C -2.617 173.542 176.117 0.069 0.000 0.989 293 I CA -2.642 58.708 61.300 0.082 0.000 1.188 293 I CB 1.793 39.826 38.000 0.055 0.000 1.342 293 I HN 0.249 nan 8.210 nan 0.000 0.457 294 P HA 0.316 nan 4.420 nan 0.000 0.274 294 P C -0.649 176.642 177.300 -0.015 0.000 1.231 294 P CA -0.314 62.787 63.100 0.001 0.000 0.790 294 P CB 0.753 32.456 31.700 0.006 0.000 0.951 295 L N 0.769 121.964 121.223 -0.046 0.000 2.436 295 L HA 0.316 4.657 4.340 0.000 0.000 0.265 295 L C 1.374 178.226 176.870 -0.030 0.000 1.168 295 L CA -0.469 54.346 54.840 -0.040 0.000 0.815 295 L CB 0.170 42.191 42.059 -0.064 0.000 1.109 295 L HN 0.434 nan 8.230 nan 0.000 0.462 296 T N -2.510 112.031 114.554 -0.021 0.000 2.788 296 T HA 0.110 4.460 4.350 0.000 0.000 0.287 296 T C 1.027 175.715 174.700 -0.020 0.000 1.007 296 T CA -0.386 61.705 62.100 -0.016 0.000 1.005 296 T CB 0.939 69.802 68.868 -0.009 0.000 1.012 296 T HN 0.798 nan 8.240 nan 0.000 0.530 297 E N 1.106 121.297 120.200 -0.016 0.000 2.038 297 E HA -0.237 4.113 4.350 0.000 0.000 0.195 297 E C 1.510 178.100 176.600 -0.016 0.000 1.000 297 E CA 1.523 57.913 56.400 -0.017 0.000 0.803 297 E CB -0.368 29.325 29.700 -0.012 0.000 0.750 297 E HN 0.930 nan 8.360 nan 0.000 0.448 298 E N 0.860 121.053 120.200 -0.013 0.000 2.445 298 E HA 0.194 4.544 4.350 0.000 0.000 0.189 298 E C 1.501 178.095 176.600 -0.011 0.000 1.069 298 E CA 0.417 56.811 56.400 -0.011 0.000 0.871 298 E CB 0.485 30.180 29.700 -0.007 0.000 0.991 298 E HN 0.338 nan 8.360 nan 0.000 0.481 299 A N 1.670 124.481 122.820 -0.016 0.000 1.903 299 A HA -0.120 4.200 4.320 0.000 0.000 0.213 299 A C 2.082 179.654 177.584 -0.021 0.000 1.185 299 A CA 0.993 53.020 52.037 -0.017 0.000 0.628 299 A CB -0.225 18.762 19.000 -0.021 0.000 0.830 299 A HN 0.189 nan 8.150 nan 0.000 0.446 300 E N 0.400 120.584 120.200 -0.027 0.000 2.267 300 E HA -0.117 4.233 4.350 0.000 0.000 0.197 300 E C 1.505 178.092 176.600 -0.022 0.000 0.998 300 E CA 0.829 57.211 56.400 -0.031 0.000 0.830 300 E CB -0.483 29.195 29.700 -0.036 0.000 0.751 300 E HN 0.648 nan 8.360 nan 0.000 0.491 301 L N 0.205 121.418 121.223 -0.016 0.000 2.552 301 L HA 0.001 4.341 4.340 0.000 0.000 0.227 301 L C 1.647 178.514 176.870 -0.006 0.000 1.146 301 L CA 0.484 55.317 54.840 -0.011 0.000 0.858 301 L CB -0.155 41.898 42.059 -0.009 0.000 0.969 301 L HN 0.033 nan 8.230 nan 0.000 0.451 302 E N -0.333 119.864 120.200 -0.005 0.000 2.290 302 E HA 0.005 4.355 4.350 0.000 0.000 0.199 302 E C 1.900 178.503 176.600 0.004 0.000 0.912 302 E CA 0.333 56.735 56.400 0.003 0.000 0.924 302 E CB 0.118 29.820 29.700 0.004 0.000 0.901 302 E HN 0.253 nan 8.360 nan 0.000 0.487 303 L N 1.348 122.567 121.223 -0.006 0.000 2.034 303 L HA 0.140 4.481 4.340 0.000 0.000 0.203 303 L C 2.095 178.961 176.870 -0.008 0.000 1.074 303 L CA 2.153 56.986 54.840 -0.010 0.000 0.748 303 L CB -0.790 41.252 42.059 -0.028 0.000 0.905 303 L HN 0.009 nan 8.230 nan 0.000 0.439 304 A N -0.811 122.001 122.820 -0.015 0.000 2.168 304 A HA 0.060 4.380 4.320 0.000 0.000 0.215 304 A C 2.127 179.707 177.584 -0.006 0.000 1.152 304 A CA 1.430 53.458 52.037 -0.014 0.000 0.716 304 A CB -0.945 18.042 19.000 -0.021 0.000 0.794 304 A HN 0.584 nan 8.150 nan 0.000 0.465 305 E N 0.754 120.954 120.200 -0.001 0.000 2.030 305 E HA -0.155 4.195 4.350 0.000 0.000 0.189 305 E C 1.753 178.360 176.600 0.011 0.000 0.974 305 E CA 1.160 57.561 56.400 0.002 0.000 0.807 305 E CB -0.812 28.890 29.700 0.004 0.000 0.771 305 E HN 0.611 nan 8.360 nan 0.000 0.451 306 N N -0.041 118.675 118.700 0.027 0.000 2.244 306 N HA -0.089 4.651 4.740 0.000 0.000 0.183 306 N C 1.817 177.361 175.510 0.055 0.000 1.016 306 N CA 1.174 54.260 53.050 0.059 0.000 0.866 306 N CB -0.230 38.301 38.487 0.074 0.000 0.980 306 N HN 0.388 nan 8.380 nan 0.000 0.430 307 R N 0.816 121.332 120.500 0.027 0.000 2.237 307 R HA -0.011 4.329 4.340 0.000 0.000 0.219 307 R C 0.719 177.026 176.300 0.012 0.000 1.080 307 R CA 0.925 57.035 56.100 0.017 0.000 0.995 307 R CB 0.288 30.585 30.300 -0.004 0.000 0.875 307 R HN 0.083 nan 8.270 nan 0.000 0.462 308 E N -0.493 119.710 120.200 0.005 0.000 2.473 308 E HA 0.068 4.418 4.350 0.000 0.000 0.204 308 E C 1.351 177.938 176.600 -0.021 0.000 0.994 308 E CA 0.269 56.664 56.400 -0.008 0.000 0.945 308 E CB 0.531 30.224 29.700 -0.013 0.000 0.990 308 E HN 0.386 nan 8.360 nan 0.000 0.493 309 I N 0.869 121.428 120.570 -0.018 0.000 3.578 309 I HA -0.035 4.135 4.170 0.000 0.000 0.295 309 I C 1.907 177.972 176.117 -0.087 0.000 1.280 309 I CA 0.195 61.451 61.300 -0.075 0.000 1.347 309 I CB -0.043 37.924 38.000 -0.054 0.000 1.051 309 I HN -0.030 nan 8.210 nan 0.000 0.460 310 L N -0.202 121.042 121.223 0.035 0.000 2.783 310 L HA 0.322 4.662 4.340 0.000 0.000 0.236 310 L C 1.341 178.240 176.870 0.048 0.000 1.225 310 L CA 0.662 55.576 54.840 0.123 0.000 1.026 310 L CB -0.902 41.242 42.059 0.142 0.000 1.314 310 L HN 0.069 nan 8.230 nan 0.000 0.489 311 K N 0.360 120.754 120.400 -0.011 0.000 2.517 311 K HA 0.520 4.840 4.320 0.000 0.000 0.210 311 K C 0.292 176.871 176.600 -0.035 0.000 1.166 311 K CA 0.957 57.237 56.287 -0.012 0.000 1.030 311 K CB 1.300 33.794 32.500 -0.009 0.000 0.974 311 K HN 0.651 nan 8.250 nan 0.000 0.585 312 E N 1.104 121.255 120.200 -0.082 0.000 2.558 312 E HA 0.364 4.714 4.350 0.000 0.000 0.345 312 E C -2.875 173.633 176.600 -0.153 0.000 0.928 312 E CA -1.362 54.985 56.400 -0.088 0.000 0.774 312 E CB 0.053 29.715 29.700 -0.064 0.000 1.462 312 E HN -0.049 nan 8.360 nan 0.000 0.387 313 P HA 0.706 nan 4.420 nan 0.000 0.277 313 P C 0.780 178.041 177.300 -0.065 0.000 1.271 313 P CA 0.248 63.266 63.100 -0.137 0.000 0.795 313 P CB 1.534 33.213 31.700 -0.035 0.000 1.101 314 V N -3.535 116.363 119.914 -0.027 0.000 3.927 314 V HA 0.067 4.187 4.120 0.000 0.000 0.190 314 V C 2.053 178.187 176.094 0.066 0.000 1.201 314 V CA 0.455 62.764 62.300 0.015 0.000 1.324 314 V CB -1.167 30.662 31.823 0.010 0.000 1.545 314 V HN 0.613 nan 8.190 nan 0.000 0.534 315 H N 1.662 120.741 119.070 0.015 0.000 2.317 315 H HA 0.045 4.601 4.556 0.000 0.000 0.304 315 H C 2.068 177.448 175.328 0.086 0.000 1.067 315 H CA 2.093 58.161 56.048 0.032 0.000 1.352 315 H CB -0.324 29.442 29.762 0.006 0.000 1.398 315 H HN 0.590 nan 8.280 nan 0.000 0.510 316 G N 1.666 110.485 108.800 0.032 0.000 3.645 316 G HA2 -0.402 3.558 3.960 0.000 0.000 0.296 316 G HA3 -0.402 3.558 3.960 0.000 0.000 0.296 316 G C 0.718 175.576 174.900 -0.069 0.000 1.048 316 G CA 2.198 47.311 45.100 0.021 0.000 0.970 316 G HN 0.382 nan 8.290 nan 0.000 1.298 317 V N 1.221 121.133 119.914 -0.003 0.000 2.620 317 V HA 0.254 4.374 4.120 0.000 0.000 0.250 317 V C -0.173 175.961 176.094 0.067 0.000 0.990 317 V CA 1.267 63.602 62.300 0.058 0.000 1.196 317 V CB -1.470 30.401 31.823 0.079 0.000 1.075 317 V HN 0.627 nan 8.190 nan 0.000 0.473 318 Y N 5.998 126.265 120.300 -0.056 0.000 2.287 318 Y HA 0.483 5.033 4.550 0.000 0.000 0.325 318 Y C -1.286 174.674 175.900 0.100 0.000 1.139 318 Y CA -1.863 56.214 58.100 -0.038 0.000 1.167 318 Y CB 0.904 39.234 38.460 -0.215 0.000 1.158 318 Y HN 0.466 nan 8.280 nan 0.000 0.434 319 Y N 6.131 126.250 120.300 -0.301 0.000 2.454 319 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 319 Y C -0.604 175.011 175.900 -0.474 0.000 0.970 319 Y CA -1.239 56.645 58.100 -0.360 0.000 1.204 319 Y CB 0.494 38.983 38.460 0.048 0.000 1.122 319 Y HN 0.767 nan 8.280 nan 0.000 0.514 320 D N 8.237 128.108 120.400 -0.882 0.000 2.325 320 D HA 0.252 4.892 4.640 0.000 0.000 0.251 320 D C -2.214 173.645 176.300 -0.735 0.000 1.196 320 D CA -2.456 51.140 54.000 -0.672 0.000 0.866 320 D CB 1.828 42.391 40.800 -0.396 0.000 1.101 320 D HN 0.360 nan 8.370 nan 0.000 0.476 321 P HA 0.049 nan 4.420 nan 0.000 0.237 321 P C 0.317 177.470 177.300 -0.245 0.000 1.178 321 P CA 0.405 63.172 63.100 -0.556 0.000 0.766 321 P CB 0.447 31.917 31.700 -0.384 0.000 0.876 322 S N -1.714 113.875 115.700 -0.185 0.000 2.614 322 S HA 0.316 4.786 4.470 0.000 0.000 0.230 322 S C 0.789 175.346 174.600 -0.072 0.000 0.952 322 S CA 0.092 58.238 58.200 -0.091 0.000 0.949 322 S CB -0.391 62.776 63.200 -0.054 0.000 0.786 322 S HN 0.154 nan 8.310 nan 0.000 0.478 323 K N 1.092 121.430 120.400 -0.103 0.000 2.439 323 K HA 0.696 5.016 4.320 0.000 0.000 0.260 323 K C -1.882 174.677 176.600 -0.068 0.000 1.032 323 K CA -0.939 55.305 56.287 -0.071 0.000 0.882 323 K CB 0.561 33.019 32.500 -0.070 0.000 1.420 323 K HN 0.212 nan 8.250 nan 0.000 0.455 324 D N -0.259 120.100 120.400 -0.068 0.000 2.527 324 D HA 0.556 5.196 4.640 0.000 0.000 0.233 324 D C -0.354 175.838 176.300 -0.179 0.000 1.063 324 D CA -0.685 53.255 54.000 -0.099 0.000 0.880 324 D CB 0.938 41.686 40.800 -0.088 0.000 1.457 324 D HN 0.475 nan 8.370 nan 0.000 0.475 325 L N 0.278 121.323 121.223 -0.297 0.000 2.461 325 L HA 0.338 4.678 4.340 0.000 0.000 0.272 325 L C -0.019 176.595 176.870 -0.427 0.000 1.197 325 L CA -0.059 54.509 54.840 -0.454 0.000 0.836 325 L CB 0.125 41.784 42.059 -0.668 0.000 1.105 325 L HN 0.300 nan 8.230 nan 0.000 0.477 326 I N 1.977 122.220 120.570 -0.545 0.000 2.447 326 I HA 0.521 4.692 4.170 0.000 0.000 0.287 326 I C -0.281 175.327 176.117 -0.849 0.000 1.023 326 I CA -0.469 60.468 61.300 -0.604 0.000 1.083 326 I CB 1.879 39.581 38.000 -0.495 0.000 1.245 326 I HN 0.638 nan 8.210 nan 0.000 0.434 327 A N 5.607 127.989 122.820 -0.729 0.000 2.304 327 A HA 0.715 5.035 4.320 0.000 0.000 0.323 327 A C -0.513 176.882 177.584 -0.316 0.000 1.195 327 A CA -0.426 51.239 52.037 -0.620 0.000 0.826 327 A CB 0.901 19.335 19.000 -0.942 0.000 1.184 327 A HN 0.806 nan 8.150 nan 0.000 0.496 328 E N 2.774 122.894 120.200 -0.134 0.000 2.246 328 E HA 0.663 5.013 4.350 0.000 0.000 0.266 328 E C -1.523 175.182 176.600 0.175 0.000 0.880 328 E CA -0.563 55.871 56.400 0.057 0.000 0.762 328 E CB 1.260 31.023 29.700 0.105 0.000 1.180 328 E HN 0.527 nan 8.360 nan 0.000 0.416 329 I N 2.776 123.479 120.570 0.221 0.000 2.648 329 I HA 0.337 4.507 4.170 0.000 0.000 0.304 329 I C -0.442 175.847 176.117 0.287 0.000 1.009 329 I CA -1.034 60.443 61.300 0.295 0.000 1.114 329 I CB 1.884 40.050 38.000 0.277 0.000 1.293 329 I HN 0.604 nan 8.210 nan 0.000 0.449 330 Q N 4.287 124.286 119.800 0.332 0.000 2.284 330 Q HA 0.388 4.728 4.340 0.000 0.000 0.269 330 Q C -1.397 174.684 176.000 0.136 0.000 1.026 330 Q CA -1.053 54.881 55.803 0.218 0.000 0.831 330 Q CB 2.399 31.214 28.738 0.129 0.000 1.322 330 Q HN 0.578 nan 8.270 nan 0.000 0.419 331 K N 1.210 121.547 120.400 -0.105 0.000 2.355 331 K HA -0.013 4.308 4.320 0.000 0.000 0.270 331 K C 0.181 176.543 176.600 -0.398 0.000 1.003 331 K CA 0.490 56.376 56.287 -0.669 0.000 0.957 331 K CB 0.807 32.774 32.500 -0.888 0.000 0.939 331 K HN 0.678 nan 8.250 nan 0.000 0.482 332 Q N 1.002 120.522 119.800 -0.465 0.000 2.342 332 Q HA 0.288 4.628 4.340 0.000 0.000 0.261 332 Q C -0.061 175.787 176.000 -0.253 0.000 0.841 332 Q CA 0.729 56.382 55.803 -0.251 0.000 0.969 332 Q CB 1.533 30.196 28.738 -0.126 0.000 1.136 332 Q HN 0.875 nan 8.270 nan 0.000 0.528 333 G N -1.042 107.554 108.800 -0.341 0.000 2.512 333 G HA2 0.107 4.067 3.960 0.000 0.000 0.186 333 G HA3 0.107 4.067 3.960 0.000 0.000 0.186 333 G C -1.436 173.336 174.900 -0.212 0.000 1.189 333 G CA -0.661 44.301 45.100 -0.230 0.000 0.994 333 G HN -0.136 nan 8.290 nan 0.000 0.506 334 Q N 1.341 121.072 119.800 -0.114 0.000 2.810 334 Q HA 0.474 4.814 4.340 0.000 0.000 0.236 334 Q C 0.839 176.827 176.000 -0.021 0.000 1.278 334 Q CA 0.496 56.265 55.803 -0.056 0.000 1.065 334 Q CB 0.472 29.188 28.738 -0.035 0.000 1.364 334 Q HN 1.609 nan 8.270 nan 0.000 0.570 335 G N 1.525 110.330 108.800 0.009 0.000 2.909 335 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 335 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 335 G C 0.111 175.047 174.900 0.060 0.000 1.124 335 G CA -0.649 44.479 45.100 0.048 0.000 0.796 335 G HN 0.423 nan 8.290 nan 0.000 0.489 336 Q N -0.145 119.645 119.800 -0.016 0.000 2.259 336 Q HA 0.574 4.914 4.340 0.000 0.000 0.249 336 Q C -0.916 175.072 176.000 -0.019 0.000 0.914 336 Q CA -0.327 55.493 55.803 0.028 0.000 0.904 336 Q CB 1.258 30.000 28.738 0.006 0.000 1.213 336 Q HN 0.446 nan 8.270 nan 0.000 0.428 337 W N 0.102 121.470 121.300 0.115 0.000 2.992 337 W HA 0.528 5.188 4.660 0.000 0.000 0.342 337 W C -0.640 176.025 176.519 0.243 0.000 1.176 337 W CA -0.493 56.981 57.345 0.215 0.000 1.118 337 W CB 1.779 31.465 29.460 0.375 0.000 1.457 337 W HN 0.536 nan 8.180 nan 0.000 0.573 338 T N -0.659 114.183 114.554 0.480 0.000 2.971 338 T HA 0.646 4.996 4.350 0.000 0.000 0.304 338 T C -1.344 173.599 174.700 0.405 0.000 1.038 338 T CA -0.722 61.599 62.100 0.369 0.000 1.007 338 T CB 1.156 70.140 68.868 0.194 0.000 1.055 338 T HN 0.421 nan 8.240 nan 0.000 0.451 339 Y N 0.558 120.958 120.300 0.167 0.000 2.621 339 Y HA 0.891 5.441 4.550 0.000 0.000 0.334 339 Y C -0.799 175.140 175.900 0.064 0.000 1.074 339 Y CA -1.676 56.496 58.100 0.120 0.000 1.149 339 Y CB 1.516 40.044 38.460 0.113 0.000 1.302 339 Y HN 0.663 nan 8.280 nan 0.000 0.501 340 Q N 1.667 121.509 119.800 0.070 0.000 2.275 340 Q HA 0.530 4.870 4.340 0.000 0.000 0.258 340 Q C -1.659 174.261 176.000 -0.133 0.000 0.960 340 Q CA -0.271 55.514 55.803 -0.030 0.000 0.801 340 Q CB 2.252 31.053 28.738 0.104 0.000 1.302 340 Q HN 0.741 nan 8.270 nan 0.000 0.433 341 I N 4.399 124.885 120.570 -0.142 0.000 2.337 341 I HA 0.369 4.539 4.170 0.000 0.000 0.285 341 I C -0.555 175.391 176.117 -0.286 0.000 1.041 341 I CA -0.822 60.294 61.300 -0.307 0.000 1.199 341 I CB -0.268 37.617 38.000 -0.191 0.000 1.370 341 I HN 0.588 nan 8.210 nan 0.000 0.470 342 Y N 3.708 123.866 120.300 -0.236 0.000 2.914 342 Y HA 0.631 5.181 4.550 0.000 0.000 0.324 342 Y C 0.804 176.554 175.900 -0.249 0.000 1.280 342 Y CA -0.873 57.101 58.100 -0.209 0.000 1.133 342 Y CB 0.637 39.006 38.460 -0.152 0.000 1.395 342 Y HN 0.383 nan 8.280 nan 0.000 0.645 343 Q N -1.348 118.538 119.800 0.144 0.000 1.897 343 Q HA 0.219 4.560 4.340 0.000 0.000 0.200 343 Q C -1.211 174.852 176.000 0.105 0.000 0.677 343 Q CA 0.140 55.946 55.803 0.005 0.000 0.808 343 Q CB 0.965 29.631 28.738 -0.121 0.000 1.229 343 Q HN 0.724 nan 8.270 nan 0.000 0.421 344 E N 1.935 122.223 120.200 0.146 0.000 2.343 344 E HA 0.287 4.638 4.350 0.000 0.000 0.260 344 E C -2.680 173.960 176.600 0.066 0.000 0.908 344 E CA -2.334 54.135 56.400 0.114 0.000 0.814 344 E CB 1.529 31.305 29.700 0.127 0.000 1.302 344 E HN 0.016 nan 8.360 nan 0.000 0.408 345 P HA -0.172 nan 4.420 nan 0.000 0.261 345 P C -0.208 177.116 177.300 0.040 0.000 1.133 345 P CA 1.004 63.973 63.100 -0.217 0.000 0.756 345 P CB 0.068 31.791 31.700 0.038 0.000 0.726 346 F N -0.727 118.950 119.950 -0.455 0.000 2.502 346 F HA -0.215 4.313 4.527 0.000 0.000 0.480 346 F C 0.939 176.632 175.800 -0.178 0.000 0.543 346 F CA 1.193 58.998 58.000 -0.326 0.000 1.350 346 F CB -1.256 37.558 39.000 -0.310 0.000 1.999 346 F HN 0.290 nan 8.300 nan 0.000 0.267 347 K N 2.258 122.666 120.400 0.012 0.000 2.257 347 K HA 0.271 4.591 4.320 0.000 0.000 0.270 347 K C -0.197 176.445 176.600 0.071 0.000 1.098 347 K CA -0.232 56.108 56.287 0.089 0.000 0.943 347 K CB 0.243 32.844 32.500 0.168 0.000 1.316 347 K HN 0.070 nan 8.250 nan 0.000 0.447 348 N N 3.579 122.310 118.700 0.051 0.000 2.416 348 N HA 0.025 4.766 4.740 0.000 0.000 0.265 348 N C 1.114 176.664 175.510 0.068 0.000 1.195 348 N CA 0.061 53.146 53.050 0.058 0.000 0.943 348 N CB 0.961 39.464 38.487 0.027 0.000 1.115 348 N HN 0.425 nan 8.380 nan 0.000 0.481 349 L N 1.954 123.207 121.223 0.050 0.000 2.240 349 L HA 0.067 4.407 4.340 0.000 0.000 0.211 349 L C 0.730 177.715 176.870 0.191 0.000 1.106 349 L CA 0.832 55.724 54.840 0.087 0.000 0.793 349 L CB 0.194 42.196 42.059 -0.095 0.000 0.927 349 L HN 0.485 nan 8.230 nan 0.000 0.446 350 K N -0.352 120.112 120.400 0.107 0.000 2.594 350 K HA 0.163 4.484 4.320 0.000 0.000 0.262 350 K C -1.201 175.342 176.600 -0.095 0.000 0.954 350 K CA -0.293 56.044 56.287 0.084 0.000 0.917 350 K CB 1.245 33.903 32.500 0.263 0.000 1.343 350 K HN -0.065 nan 8.250 nan 0.000 0.428 351 T N 0.149 114.583 114.554 -0.201 0.000 2.906 351 T HA 0.911 5.262 4.350 0.000 0.000 0.295 351 T C -0.201 174.168 174.700 -0.551 0.000 1.061 351 T CA -0.356 61.493 62.100 -0.418 0.000 1.000 351 T CB 1.911 70.646 68.868 -0.222 0.000 1.103 351 T HN 0.729 nan 8.240 nan 0.000 0.486 352 G N 0.796 109.030 108.800 -0.944 0.000 2.646 352 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 352 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 352 G C -1.838 173.009 174.900 -0.089 0.000 1.445 352 G CA -1.028 43.767 45.100 -0.508 0.000 0.814 352 G HN 0.832 nan 8.290 nan 0.000 0.495 353 K N 0.962 121.462 120.400 0.166 0.000 2.354 353 K HA 0.404 4.724 4.320 0.000 0.000 0.257 353 K C -0.831 175.983 176.600 0.357 0.000 1.062 353 K CA -0.783 55.662 56.287 0.263 0.000 0.971 353 K CB 0.568 33.154 32.500 0.144 0.000 1.305 353 K HN 0.517 nan 8.250 nan 0.000 0.449 354 Y N 3.456 123.967 120.300 0.351 0.000 2.457 354 Y HA 0.288 4.838 4.550 0.000 0.000 0.341 354 Y C -0.352 175.703 175.900 0.258 0.000 1.240 354 Y CA 0.361 58.608 58.100 0.245 0.000 1.437 354 Y CB 0.733 39.303 38.460 0.183 0.000 1.328 354 Y HN 0.673 nan 8.280 nan 0.000 0.588 355 A N 4.559 127.039 122.820 -0.567 0.000 2.733 355 A HA 0.986 5.306 4.320 0.000 0.000 0.299 355 A C -0.863 176.371 177.584 -0.583 0.000 1.252 355 A CA -0.768 51.018 52.037 -0.418 0.000 0.677 355 A CB 1.687 20.610 19.000 -0.128 0.000 1.361 355 A HN 0.659 nan 8.150 nan 0.000 0.528 356 R N -3.776 116.584 120.500 -0.234 0.000 3.559 356 R HA 0.447 4.787 4.340 0.000 0.000 0.272 356 R C -0.394 175.878 176.300 -0.048 0.000 0.931 356 R CA 0.241 56.265 56.100 -0.126 0.000 0.813 356 R CB -0.395 29.840 30.300 -0.107 0.000 1.389 356 R HN 1.881 nan 8.270 nan 0.000 0.528 357 M N 1.096 120.687 119.600 -0.015 0.000 2.232 357 M HA 0.490 4.970 4.480 0.000 0.000 0.321 357 M C 1.551 177.857 176.300 0.009 0.000 1.101 357 M CA 1.415 56.714 55.300 -0.001 0.000 1.181 357 M CB -0.633 31.972 32.600 0.008 0.000 1.432 357 M HN 0.776 nan 8.290 nan 0.000 0.457 358 R N 1.249 121.753 120.500 0.007 0.000 2.189 358 R HA 0.390 4.730 4.340 0.000 0.000 0.203 358 R C 1.971 178.279 176.300 0.013 0.000 1.012 358 R CA 1.379 57.484 56.100 0.008 0.000 1.015 358 R CB -1.001 29.299 30.300 0.001 0.000 0.938 358 R HN 1.663 nan 8.270 nan 0.000 0.472 359 G N -0.399 108.409 108.800 0.014 0.000 3.314 359 G HA2 0.455 4.415 3.960 0.000 0.000 0.238 359 G HA3 0.455 4.415 3.960 0.000 0.000 0.238 359 G C 0.704 175.619 174.900 0.024 0.000 1.184 359 G CA 0.619 45.730 45.100 0.017 0.000 0.806 359 G HN 0.807 nan 8.290 nan 0.000 0.536 360 A N -0.672 122.166 122.820 0.029 0.000 3.179 360 A HA 0.581 4.901 4.320 0.000 0.000 0.213 360 A C 1.698 179.309 177.584 0.046 0.000 1.752 360 A CA 0.741 52.801 52.037 0.039 0.000 0.857 360 A CB -0.585 18.441 19.000 0.043 0.000 1.798 360 A HN 0.664 nan 8.150 nan 0.000 0.606 361 H N -1.969 117.137 119.070 0.060 0.000 2.457 361 H HA 0.138 4.695 4.556 0.000 0.000 0.294 361 H C 1.397 176.762 175.328 0.061 0.000 1.064 361 H CA 2.150 58.238 56.048 0.067 0.000 1.330 361 H CB -1.262 28.555 29.762 0.092 0.000 1.395 361 H HN 1.097 nan 8.280 nan 0.000 0.541 362 T N 0.063 114.656 114.554 0.065 0.000 3.978 362 T HA -0.222 4.128 4.350 0.000 0.000 0.339 362 T C 0.149 174.891 174.700 0.070 0.000 0.764 362 T CA 0.828 62.968 62.100 0.067 0.000 1.874 362 T CB -2.219 66.672 68.868 0.040 0.000 1.901 362 T HN 0.949 nan 8.240 nan 0.000 0.814 363 N N 1.047 119.789 118.700 0.071 0.000 2.444 363 N HA 0.260 5.000 4.740 0.000 0.000 0.271 363 N C 0.619 176.167 175.510 0.063 0.000 1.069 363 N CA -0.587 52.485 53.050 0.037 0.000 0.965 363 N CB 1.176 39.674 38.487 0.017 0.000 1.092 363 N HN -0.021 nan 8.380 nan 0.000 0.476 364 D N 2.434 122.881 120.400 0.079 0.000 2.097 364 D HA -0.108 4.532 4.640 0.000 0.000 0.195 364 D C 1.146 177.500 176.300 0.089 0.000 0.989 364 D CA 1.358 55.486 54.000 0.213 0.000 0.827 364 D CB 0.145 41.055 40.800 0.184 0.000 0.966 364 D HN 0.431 nan 8.370 nan 0.000 0.456 365 V N 0.559 120.411 119.914 -0.104 0.000 3.620 365 V HA 0.018 4.138 4.120 0.000 0.000 0.286 365 V C 1.852 177.617 176.094 -0.549 0.000 1.288 365 V CA 0.489 62.658 62.300 -0.219 0.000 1.178 365 V CB -0.419 31.259 31.823 -0.241 0.000 0.986 365 V HN 0.149 nan 8.190 nan 0.000 0.431 366 K N 0.277 120.390 120.400 -0.479 0.000 2.240 366 K HA 0.034 4.355 4.320 0.000 0.000 0.202 366 K C 1.956 178.423 176.600 -0.223 0.000 1.053 366 K CA 0.385 56.320 56.287 -0.587 0.000 0.973 366 K CB 0.166 32.513 32.500 -0.255 0.000 0.924 366 K HN 0.378 nan 8.250 nan 0.000 0.477 367 Q N 0.825 120.567 119.800 -0.098 0.000 2.119 367 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 367 Q C 2.093 177.823 176.000 -0.450 0.000 0.972 367 Q CA 1.234 57.012 55.803 -0.041 0.000 0.847 367 Q CB -0.053 28.815 28.738 0.218 0.000 0.903 367 Q HN 0.216 nan 8.270 nan 0.000 0.433 368 L N 0.245 121.140 121.223 -0.546 0.000 2.046 368 L HA -0.161 4.179 4.340 0.000 0.000 0.208 368 L C 2.051 178.812 176.870 -0.183 0.000 1.077 368 L CA 1.952 56.438 54.840 -0.589 0.000 0.747 368 L CB -0.700 41.215 42.059 -0.240 0.000 0.896 368 L HN 0.089 nan 8.230 nan 0.000 0.432 369 T N -0.681 113.874 114.554 0.003 0.000 2.857 369 T HA -0.101 4.250 4.350 0.000 0.000 0.266 369 T C 1.573 176.328 174.700 0.092 0.000 1.048 369 T CA 1.419 63.651 62.100 0.221 0.000 1.139 369 T CB -0.130 68.825 68.868 0.145 0.000 0.874 369 T HN 0.463 nan 8.240 nan 0.000 0.455 370 E N 0.625 120.771 120.200 -0.091 0.000 2.427 370 E HA 0.140 4.490 4.350 0.000 0.000 0.196 370 E C 2.116 178.459 176.600 -0.428 0.000 1.028 370 E CA 0.402 56.716 56.400 -0.143 0.000 0.864 370 E CB 0.048 29.735 29.700 -0.021 0.000 0.813 370 E HN 0.437 nan 8.360 nan 0.000 0.514 371 A N 0.572 122.978 122.820 -0.689 0.000 1.956 371 A HA 0.009 4.329 4.320 0.000 0.000 0.212 371 A C 2.352 179.648 177.584 -0.479 0.000 1.188 371 A CA 0.147 51.546 52.037 -1.065 0.000 0.675 371 A CB -0.147 18.059 19.000 -1.324 0.000 0.845 371 A HN 0.073 nan 8.150 nan 0.000 0.455 372 V N 0.446 120.187 119.914 -0.288 0.000 2.343 372 V HA -0.327 3.793 4.120 0.000 0.000 0.247 372 V C 2.612 178.746 176.094 0.068 0.000 1.051 372 V CA 2.280 64.448 62.300 -0.221 0.000 1.036 372 V CB -0.931 30.837 31.823 -0.092 0.000 0.654 372 V HN 0.603 nan 8.190 nan 0.000 0.451 373 Q N -0.369 119.475 119.800 0.074 0.000 2.084 373 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 373 Q C 2.430 178.557 176.000 0.211 0.000 0.978 373 Q CA 1.589 57.475 55.803 0.138 0.000 0.844 373 Q CB -0.164 28.477 28.738 -0.161 0.000 0.898 373 Q HN 0.598 nan 8.270 nan 0.000 0.426 374 K N 0.289 120.706 120.400 0.029 0.000 2.002 374 K HA -0.153 4.168 4.320 0.000 0.000 0.209 374 K C 2.043 178.636 176.600 -0.011 0.000 1.048 374 K CA 1.119 57.425 56.287 0.032 0.000 0.930 374 K CB -0.139 32.294 32.500 -0.112 0.000 0.714 374 K HN 0.146 nan 8.250 nan 0.000 0.438 375 I N 1.492 121.976 120.570 -0.143 0.000 2.236 375 I HA -0.287 3.883 4.170 0.000 0.000 0.249 375 I C 2.133 178.283 176.117 0.055 0.000 1.102 375 I CA 1.736 62.941 61.300 -0.159 0.000 1.365 375 I CB -1.666 36.336 38.000 0.002 0.000 1.051 375 I HN 0.236 nan 8.210 nan 0.000 0.420 376 T N 0.384 115.034 114.554 0.160 0.000 2.809 376 T HA -0.079 4.271 4.350 0.000 0.000 0.260 376 T C 1.860 176.572 174.700 0.020 0.000 1.039 376 T CA 1.800 63.923 62.100 0.037 0.000 1.141 376 T CB -0.473 68.342 68.868 -0.089 0.000 0.869 376 T HN 0.486 nan 8.240 nan 0.000 0.437 377 T N 1.812 116.511 114.554 0.242 0.000 2.849 377 T HA -0.089 4.261 4.350 0.000 0.000 0.270 377 T C 1.722 176.563 174.700 0.235 0.000 1.066 377 T CA 1.009 63.334 62.100 0.375 0.000 1.130 377 T CB -0.347 68.900 68.868 0.633 0.000 0.864 377 T HN 0.469 nan 8.240 nan 0.000 0.481 378 E N 1.183 121.509 120.200 0.211 0.000 2.051 378 E HA -0.093 4.257 4.350 0.000 0.000 0.192 378 E C 2.338 179.028 176.600 0.151 0.000 0.991 378 E CA 1.230 57.776 56.400 0.243 0.000 0.799 378 E CB -0.240 29.541 29.700 0.134 0.000 0.748 378 E HN 0.491 nan 8.360 nan 0.000 0.449 379 S N -0.014 115.752 115.700 0.110 0.000 2.555 379 S HA -0.045 4.425 4.470 0.000 0.000 0.230 379 S C 1.679 176.258 174.600 -0.036 0.000 0.978 379 S CA 0.165 58.451 58.200 0.143 0.000 0.934 379 S CB 0.001 63.295 63.200 0.157 0.000 0.766 379 S HN 0.109 nan 8.310 nan 0.000 0.533 380 I N 0.742 121.242 120.570 -0.118 0.000 2.260 380 I HA 0.014 4.184 4.170 0.000 0.000 0.237 380 I C 2.393 178.392 176.117 -0.198 0.000 1.075 380 I CA 0.721 61.852 61.300 -0.282 0.000 1.376 380 I CB -1.689 36.072 38.000 -0.398 0.000 1.107 380 I HN 0.102 nan 8.210 nan 0.000 0.420 381 V N 1.708 121.507 119.914 -0.192 0.000 2.370 381 V HA -0.294 3.826 4.120 0.000 0.000 0.252 381 V C 2.418 178.496 176.094 -0.026 0.000 1.068 381 V CA 1.989 64.237 62.300 -0.086 0.000 1.061 381 V CB -0.406 31.394 31.823 -0.037 0.000 0.656 381 V HN 0.308 nan 8.190 nan 0.000 0.455 382 I N -2.583 117.879 120.570 -0.180 0.000 2.512 382 I HA -0.067 4.103 4.170 0.000 0.000 0.247 382 I C 2.142 177.753 176.117 -0.842 0.000 1.094 382 I CA 1.213 62.188 61.300 -0.541 0.000 1.427 382 I CB -0.204 37.191 38.000 -1.008 0.000 1.149 382 I HN 0.350 nan 8.210 nan 0.000 0.438 383 W N 0.452 121.497 121.300 -0.426 0.000 2.915 383 W HA 0.313 4.974 4.660 0.000 0.000 0.276 383 W C 1.389 177.428 176.519 -0.799 0.000 1.215 383 W CA 0.831 57.748 57.345 -0.713 0.000 1.514 383 W CB -0.103 28.885 29.460 -0.787 0.000 1.017 383 W HN 0.336 nan 8.180 nan 0.000 0.598 384 G N 2.431 110.917 108.800 -0.523 0.000 2.160 384 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 384 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 384 G C 0.007 174.641 174.900 -0.444 0.000 1.022 384 G CA 0.761 45.580 45.100 -0.468 0.000 0.741 384 G HN 0.359 nan 8.290 nan 0.000 0.508 385 K N -1.210 119.001 120.400 -0.315 0.000 2.542 385 K HA 0.671 4.991 4.320 0.000 0.000 0.259 385 K C -0.317 176.188 176.600 -0.159 0.000 0.932 385 K CA -0.499 55.672 56.287 -0.194 0.000 0.820 385 K CB 1.147 33.598 32.500 -0.082 0.000 1.345 385 K HN 0.413 nan 8.250 nan 0.000 0.432 386 T N 0.290 114.784 114.554 -0.101 0.000 2.780 386 T HA 0.371 4.721 4.350 0.000 0.000 0.294 386 T C -2.202 172.390 174.700 -0.179 0.000 0.949 386 T CA -1.553 60.461 62.100 -0.143 0.000 1.074 386 T CB 0.599 69.397 68.868 -0.118 0.000 0.910 386 T HN 0.322 nan 8.240 nan 0.000 0.501 387 P HA 0.231 nan 4.420 nan 0.000 0.272 387 P C -0.470 176.574 177.300 -0.427 0.000 1.240 387 P CA -0.700 62.129 63.100 -0.453 0.000 0.791 387 P CB 0.502 31.786 31.700 -0.693 0.000 0.978 388 K N 1.988 122.156 120.400 -0.387 0.000 2.234 388 K HA 0.313 4.633 4.320 0.000 0.000 0.277 388 K C -1.045 175.374 176.600 -0.302 0.000 1.038 388 K CA -0.360 55.789 56.287 -0.231 0.000 0.888 388 K CB 0.081 32.487 32.500 -0.156 0.000 1.091 388 K HN 0.207 nan 8.250 nan 0.000 0.467 389 F N 2.776 122.638 119.950 -0.147 0.000 2.379 389 F HA 0.295 4.822 4.527 0.000 0.000 0.332 389 F C 0.640 176.328 175.800 -0.187 0.000 1.096 389 F CA -0.309 57.594 58.000 -0.161 0.000 1.105 389 F CB 1.371 40.282 39.000 -0.148 0.000 1.189 389 F HN 0.312 nan 8.300 nan 0.000 0.515 390 K N 4.230 124.665 120.400 0.059 0.000 2.499 390 K HA 0.365 4.686 4.320 0.000 0.000 0.215 390 K C -1.127 175.477 176.600 0.006 0.000 1.041 390 K CA -0.329 55.958 56.287 0.000 0.000 1.031 390 K CB 0.704 33.226 32.500 0.036 0.000 1.479 390 K HN 0.485 nan 8.250 nan 0.000 0.518 391 L N 4.120 125.266 121.223 -0.128 0.000 2.380 391 L HA 0.181 4.521 4.340 0.000 0.000 0.273 391 L C -1.682 175.198 176.870 0.018 0.000 1.138 391 L CA -1.508 53.239 54.840 -0.155 0.000 0.832 391 L CB 0.450 42.207 42.059 -0.503 0.000 1.124 391 L HN 0.294 nan 8.230 nan 0.000 0.454 392 P HA 0.289 nan 4.420 nan 0.000 0.214 392 P C -0.615 176.767 177.300 0.135 0.000 1.849 392 P CA 0.221 63.399 63.100 0.131 0.000 1.022 392 P CB 0.516 32.332 31.700 0.193 0.000 1.912 393 I N -0.737 119.908 120.570 0.125 0.000 2.947 393 I HA 0.196 4.366 4.170 0.000 0.000 0.301 393 I C -0.912 175.175 176.117 -0.049 0.000 1.453 393 I CA -1.096 60.253 61.300 0.082 0.000 0.984 393 I CB 3.019 41.092 38.000 0.123 0.000 1.333 393 I HN -0.096 nan 8.210 nan 0.000 0.475 394 Q N 5.034 124.769 119.800 -0.109 0.000 2.289 394 Q HA 0.017 4.358 4.340 0.000 0.000 0.273 394 Q C 0.885 176.551 176.000 -0.555 0.000 1.029 394 Q CA 0.388 56.056 55.803 -0.226 0.000 0.896 394 Q CB 1.141 29.812 28.738 -0.111 0.000 1.182 394 Q HN 0.599 nan 8.270 nan 0.000 0.385 395 K N 3.473 123.370 120.400 -0.837 0.000 2.034 395 K HA -0.282 4.038 4.320 0.000 0.000 0.214 395 K C 0.947 177.151 176.600 -0.661 0.000 1.051 395 K CA 2.388 57.864 56.287 -1.353 0.000 0.931 395 K CB 0.169 32.283 32.500 -0.642 0.000 0.715 395 K HN 0.635 nan 8.250 nan 0.000 0.446 396 E N -0.497 119.524 120.200 -0.299 0.000 2.347 396 E HA -0.066 4.284 4.350 0.000 0.000 0.196 396 E C 1.704 178.300 176.600 -0.006 0.000 1.008 396 E CA 1.189 57.526 56.400 -0.104 0.000 0.852 396 E CB 0.140 29.817 29.700 -0.037 0.000 0.783 396 E HN 0.333 nan 8.360 nan 0.000 0.505 397 T N -0.123 114.425 114.554 -0.009 0.000 2.851 397 T HA -0.105 4.246 4.350 0.000 0.000 0.262 397 T C 1.203 176.036 174.700 0.223 0.000 1.043 397 T CA 0.614 62.793 62.100 0.132 0.000 1.140 397 T CB -0.226 68.679 68.868 0.062 0.000 0.872 397 T HN 0.415 nan 8.240 nan 0.000 0.446 398 W N 2.351 123.595 121.300 -0.094 0.000 2.358 398 W HA -0.109 4.551 4.660 0.000 0.000 0.303 398 W C 1.647 178.223 176.519 0.094 0.000 1.208 398 W CA 1.229 58.539 57.345 -0.058 0.000 1.274 398 W CB -0.180 29.158 29.460 -0.204 0.000 1.138 398 W HN 0.402 nan 8.180 nan 0.000 0.515 399 E N -0.436 119.856 120.200 0.153 0.000 2.267 399 E HA -0.179 4.172 4.350 0.000 0.000 0.197 399 E C 2.036 178.710 176.600 0.123 0.000 0.998 399 E CA 1.813 58.319 56.400 0.177 0.000 0.830 399 E CB -0.136 29.588 29.700 0.040 0.000 0.751 399 E HN 0.156 nan 8.360 nan 0.000 0.491 400 T N -0.418 114.186 114.554 0.084 0.000 2.755 400 T HA -0.084 4.266 4.350 0.000 0.000 0.251 400 T C 0.944 175.507 174.700 -0.228 0.000 1.044 400 T CA 0.830 62.888 62.100 -0.069 0.000 1.154 400 T CB -0.249 68.602 68.868 -0.028 0.000 0.866 400 T HN 0.306 nan 8.240 nan 0.000 0.416 401 W N 2.077 123.314 121.300 -0.104 0.000 3.180 401 W HA 0.182 4.842 4.660 0.000 0.000 0.254 401 W C 2.035 178.443 176.519 -0.186 0.000 1.318 401 W CA -0.858 56.434 57.345 -0.087 0.000 1.608 401 W CB -0.501 28.977 29.460 0.030 0.000 1.124 401 W HN 0.503 nan 8.180 nan 0.000 0.694 402 W N -0.544 120.458 121.300 -0.497 0.000 2.378 402 W HA -0.134 4.527 4.660 0.000 0.000 0.313 402 W C 1.560 177.838 176.519 -0.402 0.000 1.197 402 W CA 1.637 58.464 57.345 -0.862 0.000 1.304 402 W CB -1.812 26.614 29.460 -1.724 0.000 1.148 402 W HN -0.202 nan 8.180 nan 0.000 0.494 403 T N 1.257 115.089 114.554 -1.204 0.000 3.093 403 T HA -0.215 4.135 4.350 0.000 0.000 0.270 403 T C 1.424 175.923 174.700 -0.334 0.000 1.170 403 T CA 2.102 63.541 62.100 -1.103 0.000 1.072 403 T CB -0.290 67.704 68.868 -1.457 0.000 0.863 403 T HN 0.226 nan 8.240 nan 0.000 0.562 404 E N -0.048 120.074 120.200 -0.130 0.000 2.045 404 E HA 0.066 4.416 4.350 0.000 0.000 0.190 404 E C 0.490 177.066 176.600 -0.040 0.000 0.968 404 E CA 0.836 57.172 56.400 -0.107 0.000 0.813 404 E CB -0.010 29.551 29.700 -0.230 0.000 0.780 404 E HN 0.655 nan 8.360 nan 0.000 0.455 405 Y N -0.816 119.524 120.300 0.067 0.000 2.645 405 Y HA 0.225 4.776 4.550 0.000 0.000 0.307 405 Y C -0.119 175.865 175.900 0.141 0.000 1.151 405 Y CA -0.861 57.286 58.100 0.079 0.000 1.291 405 Y CB -0.780 37.725 38.460 0.075 0.000 1.135 405 Y HN 0.165 nan 8.280 nan 0.000 0.523 406 W N 3.387 124.733 121.300 0.076 0.000 1.978 406 W HA 0.293 4.953 4.660 0.000 0.000 0.373 406 W C -0.710 175.784 176.519 -0.043 0.000 0.813 406 W CA -0.520 56.848 57.345 0.039 0.000 1.571 406 W CB 0.167 29.695 29.460 0.113 0.000 1.746 406 W HN 0.218 nan 8.180 nan 0.000 0.302 407 Q N 3.308 123.000 119.800 -0.180 0.000 3.159 407 Q HA 0.323 4.663 4.340 0.000 0.000 0.280 407 Q C -0.076 175.608 176.000 -0.526 0.000 1.403 407 Q CA 0.085 55.725 55.803 -0.271 0.000 0.957 407 Q CB 0.144 28.747 28.738 -0.226 0.000 1.729 407 Q HN 0.327 nan 8.270 nan 0.000 0.551 408 A N -0.165 122.239 122.820 -0.693 0.000 2.589 408 A HA 0.430 4.750 4.320 0.000 0.000 0.296 408 A C 0.737 177.916 177.584 -0.676 0.000 1.062 408 A CA -0.701 50.761 52.037 -0.958 0.000 0.686 408 A CB 0.978 18.971 19.000 -1.677 0.000 1.282 408 A HN 0.405 nan 8.150 nan 0.000 0.404 409 T N -0.360 113.756 114.554 -0.731 0.000 2.639 409 T HA -0.009 4.341 4.350 0.000 0.000 0.261 409 T C 1.072 175.651 174.700 -0.202 0.000 1.053 409 T CA 1.319 63.179 62.100 -0.401 0.000 1.158 409 T CB -0.647 68.027 68.868 -0.323 0.000 0.863 409 T HN 0.854 nan 8.240 nan 0.000 0.413 410 W N 1.204 122.579 121.300 0.125 0.000 2.183 410 W HA 0.678 5.338 4.660 0.000 0.000 0.348 410 W C -0.743 176.002 176.519 0.377 0.000 1.257 410 W CA -1.300 56.157 57.345 0.186 0.000 1.324 410 W CB 0.275 29.778 29.460 0.071 0.000 1.144 410 W HN 0.083 nan 8.180 nan 0.000 0.622 411 I N 3.405 124.375 120.570 0.667 0.000 2.503 411 I HA 0.155 4.326 4.170 0.000 0.000 0.282 411 I C -1.916 174.260 176.117 0.099 0.000 1.059 411 I CA -2.237 59.306 61.300 0.403 0.000 1.081 411 I CB 1.895 39.910 38.000 0.026 0.000 1.210 411 I HN -0.013 nan 8.210 nan 0.000 0.450 412 P HA 0.116 nan 4.420 nan 0.000 0.272 412 P C -0.664 176.405 177.300 -0.384 0.000 1.240 412 P CA -0.252 62.843 63.100 -0.010 0.000 0.791 412 P CB 0.904 32.761 31.700 0.262 0.000 0.978 413 E N 0.544 120.596 120.200 -0.246 0.000 2.366 413 E HA 0.191 4.541 4.350 0.000 0.000 0.266 413 E C -0.418 176.038 176.600 -0.240 0.000 1.051 413 E CA 0.329 56.528 56.400 -0.336 0.000 0.884 413 E CB 0.361 29.976 29.700 -0.142 0.000 1.006 413 E HN 0.460 nan 8.360 nan 0.000 0.417 414 W N 0.532 121.726 121.300 -0.178 0.000 3.029 414 W HA 0.708 5.368 4.660 0.000 0.000 0.339 414 W C -0.545 175.678 176.519 -0.494 0.000 1.198 414 W CA -1.272 55.847 57.345 -0.377 0.000 1.148 414 W CB 0.634 29.693 29.460 -0.669 0.000 1.451 414 W HN 0.406 nan 8.180 nan 0.000 0.564 415 E N 0.226 120.192 120.200 -0.391 0.000 2.412 415 E HA 0.648 4.998 4.350 0.000 0.000 0.279 415 E C -2.014 174.160 176.600 -0.711 0.000 0.984 415 E CA -0.792 55.354 56.400 -0.423 0.000 0.788 415 E CB 2.237 31.858 29.700 -0.132 0.000 1.277 415 E HN 0.315 nan 8.360 nan 0.000 0.455 416 F N 0.646 120.551 119.950 -0.075 0.000 2.546 416 F HA 0.444 4.971 4.527 0.000 0.000 0.320 416 F C -0.208 175.571 175.800 -0.036 0.000 1.076 416 F CA -1.018 56.919 58.000 -0.105 0.000 0.928 416 F CB 1.530 40.446 39.000 -0.139 0.000 1.189 416 F HN 0.105 nan 8.300 nan 0.000 0.465 417 V N 2.452 122.457 119.914 0.153 0.000 2.530 417 V HA 0.088 4.208 4.120 0.000 0.000 0.282 417 V C 0.100 176.247 176.094 0.088 0.000 1.048 417 V CA -0.223 62.138 62.300 0.102 0.000 0.997 417 V CB 1.007 32.882 31.823 0.086 0.000 0.987 417 V HN 0.830 nan 8.190 nan 0.000 0.477 418 N N 2.001 120.744 118.700 0.072 0.000 2.387 418 N HA 0.004 4.744 4.740 0.000 0.000 0.176 418 N C 0.623 176.156 175.510 0.039 0.000 1.022 418 N CA 0.444 53.526 53.050 0.053 0.000 0.883 418 N CB 0.058 38.576 38.487 0.052 0.000 1.019 418 N HN 0.779 nan 8.380 nan 0.000 0.435 419 T N -1.100 113.479 114.554 0.040 0.000 2.945 419 T HA 0.559 4.909 4.350 0.000 0.000 0.286 419 T C -2.893 171.820 174.700 0.023 0.000 1.025 419 T CA -2.155 59.961 62.100 0.027 0.000 1.039 419 T CB 1.823 70.706 68.868 0.026 0.000 1.068 419 T HN -0.206 nan 8.240 nan 0.000 0.497 420 P HA 0.488 nan 4.420 nan 0.000 0.287 420 P C -2.449 174.844 177.300 -0.013 0.000 1.307 420 P CA -1.054 62.043 63.100 -0.006 0.000 0.777 420 P CB -0.242 31.446 31.700 -0.020 0.000 0.883 421 P HA 0.360 nan 4.420 nan 0.000 0.281 421 P C 0.546 177.819 177.300 -0.045 0.000 1.264 421 P CA -0.603 62.489 63.100 -0.013 0.000 0.824 421 P CB 0.674 32.389 31.700 0.025 0.000 1.092 422 L N 0.523 121.700 121.223 -0.077 0.000 2.607 422 L HA 0.094 4.434 4.340 0.000 0.000 0.228 422 L C 1.719 178.549 176.870 -0.067 0.000 1.123 422 L CA 0.475 55.252 54.840 -0.105 0.000 0.890 422 L CB -1.402 40.553 42.059 -0.173 0.000 1.103 422 L HN 0.236 nan 8.230 nan 0.000 0.468 423 V N 0.630 120.536 119.914 -0.012 0.000 2.626 423 V HA -0.212 3.908 4.120 0.000 0.000 0.252 423 V C 2.182 178.308 176.094 0.053 0.000 1.067 423 V CA 1.829 64.169 62.300 0.066 0.000 1.081 423 V CB -0.803 31.090 31.823 0.117 0.000 0.686 423 V HN 0.991 nan 8.190 nan 0.000 0.468 424 K N 2.114 122.515 120.400 0.003 0.000 3.100 424 K HA 0.215 4.535 4.320 0.000 0.000 0.256 424 K C 1.370 177.924 176.600 -0.078 0.000 1.146 424 K CA 0.090 56.363 56.287 -0.023 0.000 1.233 424 K CB -0.335 32.131 32.500 -0.057 0.000 1.226 424 K HN 0.523 nan 8.250 nan 0.000 0.442 425 L N -2.553 118.642 121.223 -0.046 0.000 2.005 425 L HA 0.080 4.421 4.340 0.000 0.000 0.207 425 L C 1.108 177.809 176.870 -0.282 0.000 1.072 425 L CA 1.116 55.858 54.840 -0.163 0.000 0.744 425 L CB -0.427 41.640 42.059 0.013 0.000 0.895 425 L HN 0.387 nan 8.230 nan 0.000 0.433 426 W N -1.813 119.487 121.300 0.000 0.000 2.607 426 W HA 0.248 4.908 4.660 0.000 0.000 0.189 426 W C -0.148 176.376 176.519 0.007 0.000 0.941 426 W CA 0.519 57.865 57.345 0.001 0.000 1.190 426 W CB 0.562 30.028 29.460 0.009 0.000 0.738 426 W HN 0.136 nan 8.180 nan 0.000 0.734 427 Y N -0.220 120.232 120.300 0.254 0.000 2.504 427 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 427 Y C -0.903 175.085 175.900 0.146 0.000 1.349 427 Y CA -0.596 57.598 58.100 0.157 0.000 1.461 427 Y CB -0.662 37.879 38.460 0.135 0.000 1.323 427 Y HN 0.192 nan 8.280 nan 0.000 0.498 428 Q N 2.374 122.241 119.800 0.111 0.000 2.313 428 Q HA 0.703 5.043 4.340 0.000 0.000 0.255 428 Q C -1.140 174.897 176.000 0.061 0.000 0.944 428 Q CA -0.301 55.567 55.803 0.109 0.000 0.881 428 Q CB 1.386 30.228 28.738 0.173 0.000 1.375 428 Q HN 1.810 nan 8.270 nan 0.000 0.422 429 L N 1.910 123.137 121.223 0.006 0.000 2.312 429 L HA 0.459 4.799 4.340 0.000 0.000 0.287 429 L C 0.823 177.619 176.870 -0.123 0.000 1.091 429 L CA -0.708 54.104 54.840 -0.047 0.000 0.846 429 L CB 0.530 42.552 42.059 -0.062 0.000 1.219 429 L HN 0.779 nan 8.230 nan 0.000 0.439 430 E N 0.000 120.131 120.200 -0.115 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.190 56.400 -0.349 0.000 0.976 430 E CB 0.000 29.575 29.700 -0.209 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440