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 3is9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FAAQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSA 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 0.000 177.243 177.300 -0.095 0.000 1.155 1 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 1 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 2 I N -0.176 120.341 120.570 -0.088 0.000 2.581 2 I HA 0.597 4.771 4.170 0.007 0.000 0.288 2 I C 0.330 176.362 176.117 -0.141 0.000 1.047 2 I CA -0.372 60.851 61.300 -0.129 0.000 1.374 2 I CB 1.319 39.278 38.000 -0.068 0.000 1.423 2 I HN 0.187 nan 8.210 nan 0.000 0.549 3 S N 5.902 121.448 115.700 -0.256 0.000 2.585 3 S HA 0.649 5.123 4.470 0.007 0.000 0.277 3 S C -2.336 172.239 174.600 -0.042 0.000 1.241 3 S CA -1.132 56.944 58.200 -0.207 0.000 1.041 3 S CB 0.975 63.955 63.200 -0.366 0.000 0.987 3 S HN 0.720 nan 8.310 nan 0.000 0.512 4 P HA 0.377 nan 4.420 nan 0.000 0.276 4 P C -1.005 176.435 177.300 0.234 0.000 1.244 4 P CA -0.637 62.541 63.100 0.131 0.000 0.801 4 P CB 0.425 32.169 31.700 0.074 0.000 1.006 5 I N 1.211 121.892 120.570 0.186 0.000 2.312 5 I HA 0.134 4.308 4.170 0.007 0.000 0.291 5 I C 1.233 177.396 176.117 0.076 0.000 1.031 5 I CA -0.448 60.924 61.300 0.120 0.000 1.293 5 I CB -0.192 37.826 38.000 0.029 0.000 1.403 5 I HN 0.432 nan 8.210 nan 0.000 0.484 6 E N 4.057 124.300 120.200 0.072 0.000 2.568 6 E HA -0.094 4.260 4.350 0.007 0.000 0.262 6 E C -0.090 176.533 176.600 0.039 0.000 0.961 6 E CA 0.176 56.609 56.400 0.055 0.000 0.945 6 E CB 0.553 30.283 29.700 0.049 0.000 0.924 6 E HN 0.600 nan 8.360 nan 0.000 0.467 7 T N 2.970 117.551 114.554 0.045 0.000 2.897 7 T HA 0.247 4.601 4.350 0.007 0.000 0.294 7 T C -0.554 174.177 174.700 0.053 0.000 1.004 7 T CA -0.824 61.306 62.100 0.048 0.000 1.106 7 T CB 0.721 69.622 68.868 0.054 0.000 0.949 7 T HN 0.254 nan 8.240 nan 0.000 0.520 8 V N 8.832 128.785 119.914 0.066 0.000 2.385 8 V HA 0.344 4.468 4.120 0.007 0.000 0.269 8 V C -1.771 174.378 176.094 0.093 0.000 1.043 8 V CA -1.802 60.548 62.300 0.084 0.000 0.906 8 V CB 0.772 32.668 31.823 0.122 0.000 0.995 8 V HN 0.810 nan 8.190 nan 0.000 0.467 9 P HA 0.138 nan 4.420 nan 0.000 0.266 9 P C -0.588 176.736 177.300 0.040 0.000 1.215 9 P CA 0.359 63.494 63.100 0.059 0.000 0.763 9 P CB 1.107 32.832 31.700 0.041 0.000 0.806 10 V N 4.754 124.681 119.914 0.023 0.000 3.019 10 V HA 0.575 4.699 4.120 0.007 0.000 0.317 10 V C 0.378 176.447 176.094 -0.042 0.000 1.094 10 V CA -0.572 61.670 62.300 -0.096 0.000 1.000 10 V CB 2.185 33.816 31.823 -0.320 0.000 1.060 10 V HN 0.520 nan 8.190 nan 0.000 0.443 11 K N 1.433 121.794 120.400 -0.065 0.000 2.555 11 K HA 0.642 4.966 4.320 0.007 0.000 0.279 11 K C -1.779 174.924 176.600 0.172 0.000 0.986 11 K CA -0.841 55.534 56.287 0.146 0.000 0.880 11 K CB 2.439 34.981 32.500 0.070 0.000 1.474 11 K HN 0.394 nan 8.250 nan 0.000 0.433 12 L N 1.844 123.189 121.223 0.204 0.000 2.360 12 L HA 0.403 4.747 4.340 0.007 0.000 0.271 12 L C 0.143 177.038 176.870 0.040 0.000 1.057 12 L CA -0.857 54.049 54.840 0.111 0.000 0.803 12 L CB 0.887 42.908 42.059 -0.064 0.000 1.207 12 L HN 0.416 nan 8.230 nan 0.000 0.445 13 K N 2.449 122.865 120.400 0.027 0.000 2.586 13 K HA -0.012 4.312 4.320 0.007 0.000 0.280 13 K C -2.164 174.444 176.600 0.012 0.000 0.972 13 K CA -0.944 55.349 56.287 0.010 0.000 1.040 13 K CB -0.245 32.263 32.500 0.014 0.000 0.870 13 K HN 0.349 nan 8.250 nan 0.000 0.497 14 P HA -0.088 nan 4.420 nan 0.000 0.264 14 P C 0.606 177.918 177.300 0.019 0.000 1.193 14 P CA 0.623 63.732 63.100 0.016 0.000 0.763 14 P CB 0.764 32.470 31.700 0.010 0.000 0.810 15 G N 2.177 110.992 108.800 0.025 0.000 2.205 15 G HA2 -0.270 3.694 3.960 0.007 0.000 0.261 15 G HA3 -0.270 3.694 3.960 0.007 0.000 0.261 15 G C 0.249 175.167 174.900 0.030 0.000 0.980 15 G CA 0.281 45.398 45.100 0.028 0.000 0.632 15 G HN 0.483 nan 8.290 nan 0.000 0.533 16 M N -0.277 119.338 119.600 0.024 0.000 2.527 16 M HA 0.643 5.127 4.480 0.007 0.000 0.283 16 M C 0.057 176.367 176.300 0.017 0.000 1.188 16 M CA -0.559 54.754 55.300 0.021 0.000 0.941 16 M CB 1.033 33.641 32.600 0.014 0.000 1.498 16 M HN 0.151 nan 8.290 nan 0.000 0.510 17 D N -0.943 119.466 120.400 0.016 0.000 2.592 17 D HA 0.511 5.155 4.640 0.007 0.000 0.263 17 D C -0.736 175.540 176.300 -0.041 0.000 1.132 17 D CA -0.250 53.768 54.000 0.030 0.000 0.996 17 D CB 1.623 42.495 40.800 0.121 0.000 1.442 17 D HN 0.654 nan 8.370 nan 0.000 0.486 18 G N 0.604 109.376 108.800 -0.047 0.000 2.594 18 G HA2 0.392 4.356 3.960 0.007 0.000 0.243 18 G HA3 0.392 4.356 3.960 0.007 0.000 0.243 18 G C -2.163 172.838 174.900 0.169 0.000 1.229 18 G CA -0.800 44.172 45.100 -0.214 0.000 0.843 18 G HN 0.420 nan 8.290 nan 0.000 0.578 19 P HA 0.185 nan 4.420 nan 0.000 0.269 19 P C -0.702 176.760 177.300 0.270 0.000 1.209 19 P CA -0.064 63.155 63.100 0.198 0.000 0.776 19 P CB 1.009 32.820 31.700 0.186 0.000 0.876 20 K N 1.582 122.085 120.400 0.173 0.000 3.320 20 K HA 0.249 4.573 4.320 0.007 0.000 0.194 20 K C -0.415 176.224 176.600 0.066 0.000 1.085 20 K CA -0.540 55.819 56.287 0.120 0.000 0.901 20 K CB 0.466 33.016 32.500 0.083 0.000 0.765 20 K HN 0.212 nan 8.250 nan 0.000 0.480 21 V N 1.574 121.532 119.914 0.073 0.000 2.732 21 V HA 0.176 4.300 4.120 0.007 0.000 0.297 21 V C 0.786 176.858 176.094 -0.036 0.000 1.060 21 V CA -0.701 61.614 62.300 0.026 0.000 1.038 21 V CB 0.940 32.802 31.823 0.065 0.000 1.003 21 V HN 0.374 nan 8.190 nan 0.000 0.481 22 K N 2.664 122.989 120.400 -0.125 0.000 2.202 22 K HA 0.393 4.717 4.320 0.007 0.000 0.264 22 K C -0.244 176.187 176.600 -0.282 0.000 1.010 22 K CA -0.539 55.627 56.287 -0.203 0.000 0.940 22 K CB 0.856 33.187 32.500 -0.282 0.000 0.983 22 K HN 0.566 nan 8.250 nan 0.000 0.475 23 Q N 2.432 122.096 119.800 -0.226 0.000 2.261 23 Q HA 0.191 4.535 4.340 0.007 0.000 0.252 23 Q C -1.682 174.155 176.000 -0.272 0.000 0.915 23 Q CA -0.166 55.519 55.803 -0.197 0.000 0.915 23 Q CB 0.628 29.313 28.738 -0.088 0.000 1.204 23 Q HN 0.602 nan 8.270 nan 0.000 0.421 24 W N 5.576 126.780 121.300 -0.159 0.000 2.238 24 W HA 0.314 4.978 4.660 0.007 0.000 0.321 24 W C -1.678 174.779 176.519 -0.104 0.000 1.293 24 W CA -1.764 55.507 57.345 -0.123 0.000 1.204 24 W CB 0.725 30.084 29.460 -0.169 0.000 1.167 24 W HN 0.550 nan 8.180 nan 0.000 0.553 25 P HA 0.041 nan 4.420 nan 0.000 0.269 25 P C -0.636 176.725 177.300 0.102 0.000 1.263 25 P CA 0.506 63.667 63.100 0.101 0.000 0.813 25 P CB 0.402 32.160 31.700 0.096 0.000 0.868 26 L N 3.163 124.411 121.223 0.043 0.000 2.399 26 L HA 0.388 4.732 4.340 0.007 0.000 0.265 26 L C 1.586 178.455 176.870 -0.003 0.000 1.089 26 L CA -0.745 54.104 54.840 0.015 0.000 0.802 26 L CB 0.949 42.989 42.059 -0.033 0.000 1.180 26 L HN 0.329 nan 8.230 nan 0.000 0.454 27 T N -3.053 111.492 114.554 -0.015 0.000 2.860 27 T HA 0.042 4.396 4.350 0.007 0.000 0.299 27 T C 0.894 175.560 174.700 -0.056 0.000 1.045 27 T CA -0.476 61.612 62.100 -0.020 0.000 1.071 27 T CB 1.259 70.123 68.868 -0.007 0.000 0.985 27 T HN 0.757 nan 8.240 nan 0.000 0.537 28 E N 0.771 120.946 120.200 -0.041 0.000 2.130 28 E HA -0.261 4.093 4.350 0.007 0.000 0.196 28 E C 2.011 178.558 176.600 -0.089 0.000 0.998 28 E CA 1.884 58.252 56.400 -0.052 0.000 0.806 28 E CB -0.043 29.639 29.700 -0.029 0.000 0.738 28 E HN 0.945 nan 8.360 nan 0.000 0.459 29 E N 0.553 120.696 120.200 -0.095 0.000 2.051 29 E HA -0.221 4.133 4.350 0.007 0.000 0.192 29 E C 1.989 178.383 176.600 -0.344 0.000 0.991 29 E CA 1.063 57.376 56.400 -0.145 0.000 0.799 29 E CB -0.213 29.450 29.700 -0.061 0.000 0.748 29 E HN 0.091 nan 8.360 nan 0.000 0.449 30 K N 0.273 120.431 120.400 -0.403 0.000 2.063 30 K HA -0.120 4.204 4.320 0.007 0.000 0.208 30 K C 2.194 178.555 176.600 -0.399 0.000 1.048 30 K CA 1.399 57.323 56.287 -0.604 0.000 0.928 30 K CB -0.143 32.129 32.500 -0.379 0.000 0.713 30 K HN 0.179 nan 8.250 nan 0.000 0.442 31 I N 1.931 122.364 120.570 -0.228 0.000 2.163 31 I HA -0.294 3.880 4.170 0.007 0.000 0.243 31 I C 1.970 178.002 176.117 -0.141 0.000 1.085 31 I CA 1.664 62.877 61.300 -0.145 0.000 1.347 31 I CB -0.959 36.989 38.000 -0.088 0.000 1.044 31 I HN 0.177 nan 8.210 nan 0.000 0.408 32 K N 0.749 121.059 120.400 -0.151 0.000 2.063 32 K HA -0.147 4.177 4.320 0.007 0.000 0.208 32 K C 2.247 178.767 176.600 -0.134 0.000 1.048 32 K CA 1.605 57.824 56.287 -0.113 0.000 0.928 32 K CB -0.240 32.204 32.500 -0.093 0.000 0.713 32 K HN 0.326 nan 8.250 nan 0.000 0.442 33 A N 1.726 124.394 122.820 -0.253 0.000 1.851 33 A HA -0.178 4.146 4.320 0.007 0.000 0.216 33 A C 2.161 179.667 177.584 -0.131 0.000 1.195 33 A CA 1.408 53.291 52.037 -0.257 0.000 0.622 33 A CB -0.830 17.762 19.000 -0.679 0.000 0.831 33 A HN 0.168 nan 8.150 nan 0.000 0.444 34 L N -0.338 120.794 121.223 -0.152 0.000 2.042 34 L HA -0.201 4.143 4.340 0.007 0.000 0.210 34 L C 2.562 179.399 176.870 -0.055 0.000 1.076 34 L CA 1.402 56.194 54.840 -0.079 0.000 0.749 34 L CB -0.750 41.266 42.059 -0.072 0.000 0.893 34 L HN 0.281 nan 8.230 nan 0.000 0.432 35 V N -0.169 119.715 119.914 -0.049 0.000 2.343 35 V HA -0.301 3.823 4.120 0.007 0.000 0.247 35 V C 2.458 178.547 176.094 -0.008 0.000 1.051 35 V CA 2.013 64.303 62.300 -0.016 0.000 1.036 35 V CB -0.525 31.292 31.823 -0.010 0.000 0.654 35 V HN 0.499 nan 8.190 nan 0.000 0.451 36 E N 0.166 120.358 120.200 -0.013 0.000 2.051 36 E HA -0.214 4.140 4.350 0.007 0.000 0.192 36 E C 2.203 178.811 176.600 0.013 0.000 0.991 36 E CA 1.771 58.175 56.400 0.008 0.000 0.799 36 E CB -0.149 29.561 29.700 0.016 0.000 0.748 36 E HN 0.598 nan 8.360 nan 0.000 0.449 37 I N 0.495 121.070 120.570 0.008 0.000 2.113 37 I HA -0.346 3.828 4.170 0.007 0.000 0.238 37 I C 2.593 178.696 176.117 -0.025 0.000 1.070 37 I CA 0.945 62.253 61.300 0.013 0.000 1.332 37 I CB -0.424 37.591 38.000 0.026 0.000 1.044 37 I HN 0.332 nan 8.210 nan 0.000 0.402 38 C N 0.510 119.759 119.300 -0.085 0.000 2.409 38 C HA -0.135 4.329 4.460 0.007 0.000 0.284 38 C C 2.965 177.914 174.990 -0.068 0.000 1.354 38 C CA 1.307 60.197 59.018 -0.213 0.000 1.787 38 C CB -1.334 26.109 27.740 -0.495 0.000 1.900 38 C HN 0.548 nan 8.230 nan 0.000 0.520 39 T N 1.194 115.756 114.554 0.012 0.000 2.812 39 T HA -0.148 4.206 4.350 0.007 0.000 0.264 39 T C 1.760 176.489 174.700 0.048 0.000 1.042 39 T CA 1.797 63.934 62.100 0.062 0.000 1.140 39 T CB -0.237 68.659 68.868 0.047 0.000 0.870 39 T HN 0.843 nan 8.240 nan 0.000 0.445 40 E N 1.208 121.426 120.200 0.031 0.000 2.046 40 E HA -0.055 4.299 4.350 0.007 0.000 0.190 40 E C 2.191 178.807 176.600 0.026 0.000 0.982 40 E CA 0.827 57.247 56.400 0.032 0.000 0.800 40 E CB -0.508 29.215 29.700 0.038 0.000 0.756 40 E HN 0.364 nan 8.360 nan 0.000 0.449 41 M N 1.035 120.640 119.600 0.008 0.000 2.144 41 M HA -0.218 4.266 4.480 0.007 0.000 0.260 41 M C 2.458 178.752 176.300 -0.011 0.000 1.067 41 M CA 2.073 57.360 55.300 -0.021 0.000 1.095 41 M CB -0.272 32.284 32.600 -0.073 0.000 1.365 41 M HN 0.247 nan 8.290 nan 0.000 0.406 42 E N 0.334 120.558 120.200 0.040 0.000 2.150 42 E HA -0.190 4.164 4.350 0.007 0.000 0.193 42 E C 1.848 178.470 176.600 0.035 0.000 0.985 42 E CA 0.935 57.381 56.400 0.078 0.000 0.814 42 E CB 0.257 30.061 29.700 0.173 0.000 0.752 42 E HN 0.282 nan 8.360 nan 0.000 0.466 43 K N 0.866 121.286 120.400 0.032 0.000 2.001 43 K HA -0.150 4.174 4.320 0.007 0.000 0.208 43 K C 2.004 178.616 176.600 0.020 0.000 1.048 43 K CA 1.473 57.774 56.287 0.023 0.000 0.932 43 K CB -0.414 32.102 32.500 0.026 0.000 0.715 43 K HN 0.282 nan 8.250 nan 0.000 0.437 44 E N -0.551 119.662 120.200 0.021 0.000 2.273 44 E HA -0.159 4.195 4.350 0.007 0.000 0.198 44 E C 1.117 177.727 176.600 0.016 0.000 1.002 44 E CA 0.939 57.354 56.400 0.025 0.000 0.828 44 E CB -0.036 29.683 29.700 0.033 0.000 0.747 44 E HN 0.596 nan 8.360 nan 0.000 0.491 45 G N 0.395 109.196 108.800 0.002 0.000 2.238 45 G HA2 -0.317 3.647 3.960 0.007 0.000 0.217 45 G HA3 -0.317 3.647 3.960 0.007 0.000 0.217 45 G C 0.933 175.817 174.900 -0.027 0.000 0.996 45 G CA 0.357 45.455 45.100 -0.003 0.000 0.632 45 G HN 0.157 nan 8.290 nan 0.000 0.503 46 K N 0.541 120.899 120.400 -0.070 0.000 2.032 46 K HA -0.053 4.271 4.320 0.007 0.000 0.218 46 K C 1.639 178.149 176.600 -0.149 0.000 1.054 46 K CA 2.229 58.417 56.287 -0.165 0.000 0.941 46 K CB -0.256 32.068 32.500 -0.293 0.000 0.720 46 K HN 0.835 nan 8.250 nan 0.000 0.449 47 I N -4.687 115.803 120.570 -0.133 0.000 3.264 47 I HA 0.496 4.670 4.170 0.007 0.000 0.309 47 I C -0.682 175.452 176.117 0.028 0.000 1.099 47 I CA -1.092 60.148 61.300 -0.100 0.000 0.989 47 I CB 2.404 40.342 38.000 -0.103 0.000 1.250 47 I HN -0.260 nan 8.210 nan 0.000 0.478 48 S N 0.298 116.025 115.700 0.045 0.000 2.535 48 S HA 0.341 4.815 4.470 0.007 0.000 0.272 48 S C -1.073 173.357 174.600 -0.283 0.000 1.149 48 S CA -0.925 57.229 58.200 -0.077 0.000 0.888 48 S CB 1.933 65.088 63.200 -0.076 0.000 1.110 48 S HN 0.480 nan 8.310 nan 0.000 0.463 49 K N 2.422 122.528 120.400 -0.490 0.000 2.401 49 K HA 0.387 4.711 4.320 0.007 0.000 0.278 49 K C 0.095 176.480 176.600 -0.359 0.000 1.018 49 K CA 0.074 55.968 56.287 -0.654 0.000 0.981 49 K CB 0.193 32.349 32.500 -0.574 0.000 0.933 49 K HN 0.593 nan 8.250 nan 0.000 0.477 50 I N -1.752 118.621 120.570 -0.327 0.000 3.023 50 I HA 0.584 4.758 4.170 0.007 0.000 0.312 50 I C 0.480 176.490 176.117 -0.178 0.000 1.056 50 I CA -1.120 60.058 61.300 -0.204 0.000 1.033 50 I CB 1.633 39.537 38.000 -0.160 0.000 1.233 50 I HN 0.541 nan 8.210 nan 0.000 0.462 51 G N 0.786 109.507 108.800 -0.132 0.000 2.574 51 G HA2 0.470 4.434 3.960 0.007 0.000 0.248 51 G HA3 0.470 4.434 3.960 0.007 0.000 0.248 51 G C -1.786 173.052 174.900 -0.104 0.000 1.422 51 G CA -0.791 44.241 45.100 -0.113 0.000 1.051 51 G HN 0.630 nan 8.290 nan 0.000 0.560 52 P HA 0.102 nan 4.420 nan 0.000 0.240 52 P C 0.714 177.962 177.300 -0.087 0.000 1.190 52 P CA 0.588 63.638 63.100 -0.085 0.000 0.781 52 P CB 0.534 32.190 31.700 -0.074 0.000 0.931 53 E N 0.751 120.901 120.200 -0.084 0.000 2.033 53 E HA -0.150 4.204 4.350 0.007 0.000 0.199 53 E C 1.238 177.771 176.600 -0.112 0.000 1.011 53 E CA 0.735 57.083 56.400 -0.086 0.000 0.815 53 E CB -1.330 28.327 29.700 -0.072 0.000 0.755 53 E HN 0.182 nan 8.360 nan 0.000 0.451 54 N N 1.823 120.464 118.700 -0.098 0.000 2.332 54 N HA -0.082 4.662 4.740 0.007 0.000 0.274 54 N C -1.773 173.627 175.510 -0.184 0.000 1.351 54 N CA -0.160 52.830 53.050 -0.101 0.000 0.875 54 N CB 0.747 39.217 38.487 -0.028 0.000 1.140 54 N HN 0.051 nan 8.380 nan 0.000 0.489 55 P HA 0.031 nan 4.420 nan 0.000 0.257 55 P C -0.572 176.502 177.300 -0.377 0.000 1.241 55 P CA 0.302 63.155 63.100 -0.413 0.000 0.816 55 P CB 0.184 31.574 31.700 -0.517 0.000 1.150 56 Y N 1.098 121.415 120.300 0.029 0.000 2.301 56 Y HA 0.508 5.062 4.550 0.007 0.000 0.325 56 Y C 0.891 176.829 175.900 0.064 0.000 1.203 56 Y CA -0.442 57.699 58.100 0.069 0.000 1.255 56 Y CB 0.399 38.929 38.460 0.118 0.000 1.232 56 Y HN -0.110 nan 8.280 nan 0.000 0.501 57 N N -0.456 118.393 118.700 0.248 0.000 2.431 57 N HA 0.470 5.214 4.740 0.007 0.000 0.275 57 N C -1.932 173.683 175.510 0.175 0.000 1.091 57 N CA -0.483 52.674 53.050 0.178 0.000 0.922 57 N CB 1.591 40.133 38.487 0.091 0.000 1.666 57 N HN 0.554 nan 8.380 nan 0.000 0.484 58 T N 3.033 117.695 114.554 0.181 0.000 2.841 58 T HA 0.502 4.856 4.350 0.007 0.000 0.285 58 T C -2.735 171.997 174.700 0.054 0.000 0.991 58 T CA -1.021 61.145 62.100 0.110 0.000 0.966 58 T CB 1.802 70.695 68.868 0.042 0.000 0.962 58 T HN 0.329 nan 8.240 nan 0.000 0.438 59 P HA 0.129 nan 4.420 nan 0.000 0.264 59 P C -0.888 176.344 177.300 -0.112 0.000 1.179 59 P CA -0.152 62.959 63.100 0.018 0.000 0.763 59 P CB 0.501 32.361 31.700 0.267 0.000 0.806 60 V N 4.883 124.608 119.914 -0.316 0.000 2.789 60 V HA 0.694 4.818 4.120 0.007 0.000 0.311 60 V C -1.289 174.495 176.094 -0.516 0.000 1.073 60 V CA -0.490 61.640 62.300 -0.283 0.000 0.921 60 V CB 0.960 32.679 31.823 -0.172 0.000 1.009 60 V HN 0.301 nan 8.190 nan 0.000 0.426 61 F N 3.598 123.530 119.950 -0.029 0.000 2.650 61 F HA 0.943 5.474 4.527 0.007 0.000 0.320 61 F C 0.253 176.063 175.800 0.016 0.000 1.091 61 F CA -0.354 57.645 58.000 -0.002 0.000 0.962 61 F CB 2.135 41.126 39.000 -0.016 0.000 1.363 61 F HN 0.704 nan 8.300 nan 0.000 0.482 62 A N 1.441 124.427 122.820 0.278 0.000 2.449 62 A HA 0.911 5.235 4.320 0.007 0.000 0.302 62 A C -1.390 176.488 177.584 0.491 0.000 1.048 62 A CA -0.536 51.676 52.037 0.291 0.000 0.708 62 A CB 1.268 20.318 19.000 0.084 0.000 1.274 62 A HN 0.685 nan 8.150 nan 0.000 0.410 63 I N 0.742 121.626 120.570 0.523 0.000 2.802 63 I HA 0.369 4.543 4.170 0.007 0.000 0.298 63 I C -0.538 175.543 176.117 -0.059 0.000 1.176 63 I CA -0.667 60.813 61.300 0.301 0.000 1.025 63 I CB 2.721 40.781 38.000 0.101 0.000 1.243 63 I HN 0.738 nan 8.210 nan 0.000 0.424 64 K N 5.741 125.836 120.400 -0.509 0.000 2.281 64 K HA 0.246 4.570 4.320 0.007 0.000 0.272 64 K C -0.208 176.180 176.600 -0.353 0.000 1.048 64 K CA -0.641 55.201 56.287 -0.741 0.000 0.898 64 K CB 0.901 32.700 32.500 -1.168 0.000 1.128 64 K HN 0.457 nan 8.250 nan 0.000 0.460 65 K N 4.718 124.969 120.400 -0.249 0.000 2.351 65 K HA 0.009 4.333 4.320 0.007 0.000 0.287 65 K C -0.775 175.727 176.600 -0.163 0.000 1.068 65 K CA -0.063 56.130 56.287 -0.157 0.000 0.998 65 K CB 0.325 32.757 32.500 -0.115 0.000 0.968 65 K HN 0.404 nan 8.250 nan 0.000 0.464 66 K N 4.007 124.323 120.400 -0.140 0.000 2.437 66 K HA -0.107 4.217 4.320 0.007 0.000 0.277 66 K C -0.619 175.925 176.600 -0.094 0.000 1.073 66 K CA 0.909 57.123 56.287 -0.121 0.000 1.105 66 K CB 0.256 32.698 32.500 -0.096 0.000 0.881 66 K HN 0.705 nan 8.250 nan 0.000 0.475 67 D N 1.113 121.457 120.400 -0.094 0.000 3.027 67 D HA -0.128 4.516 4.640 0.007 0.000 0.219 67 D C -1.105 175.154 176.300 -0.068 0.000 1.110 67 D CA 0.871 54.829 54.000 -0.069 0.000 0.841 67 D CB -1.225 39.544 40.800 -0.053 0.000 1.096 67 D HN 0.408 nan 8.370 nan 0.000 0.435 68 S N -1.235 114.412 115.700 -0.089 0.000 2.547 68 S HA 0.564 5.038 4.470 0.007 0.000 0.270 68 S C -0.123 174.413 174.600 -0.107 0.000 1.150 68 S CA -0.649 57.503 58.200 -0.081 0.000 0.850 68 S CB 2.374 65.528 63.200 -0.076 0.000 1.118 68 S HN 0.017 nan 8.310 nan 0.000 0.461 69 T N 2.310 116.816 114.554 -0.081 0.000 2.874 69 T HA 0.584 4.938 4.350 0.007 0.000 0.281 69 T C 0.217 174.859 174.700 -0.096 0.000 0.994 69 T CA -0.216 61.834 62.100 -0.083 0.000 1.015 69 T CB 0.548 69.395 68.868 -0.034 0.000 1.028 69 T HN 0.760 nan 8.240 nan 0.000 0.523 70 K N -0.483 119.867 120.400 -0.084 0.000 1.279 70 K HA -0.164 4.160 4.320 0.007 0.000 0.731 70 K C -1.622 174.890 176.600 -0.147 0.000 1.968 70 K CA 0.669 56.957 56.287 0.002 0.000 1.135 70 K CB -0.642 31.898 32.500 0.068 0.000 2.074 70 K HN 0.605 nan 8.250 nan 0.000 0.473 71 W N -0.132 121.178 121.300 0.015 0.000 3.031 71 W HA 0.636 5.300 4.660 0.007 0.000 0.337 71 W C -0.464 176.068 176.519 0.021 0.000 1.187 71 W CA -0.569 56.786 57.345 0.017 0.000 1.166 71 W CB 1.551 31.023 29.460 0.019 0.000 1.437 71 W HN 0.375 nan 8.180 nan 0.000 0.551 72 R N 2.099 122.771 120.500 0.287 0.000 2.538 72 R HA 0.256 4.600 4.340 0.007 0.000 0.292 72 R C -0.299 176.110 176.300 0.181 0.000 1.008 72 R CA -0.982 55.227 56.100 0.182 0.000 0.896 72 R CB 2.212 32.578 30.300 0.111 0.000 1.187 72 R HN 0.649 nan 8.270 nan 0.000 0.440 73 K N 3.703 124.185 120.400 0.137 0.000 2.276 73 K HA 0.191 4.515 4.320 0.007 0.000 0.259 73 K C -0.876 175.783 176.600 0.100 0.000 1.001 73 K CA -0.162 56.181 56.287 0.093 0.000 0.927 73 K CB 0.700 33.209 32.500 0.016 0.000 0.969 73 K HN 0.340 nan 8.250 nan 0.000 0.490 74 L N 4.101 125.379 121.223 0.092 0.000 2.596 74 L HA 0.305 4.649 4.340 0.007 0.000 0.265 74 L C -1.605 175.320 176.870 0.092 0.000 0.962 74 L CA -0.684 54.216 54.840 0.100 0.000 0.891 74 L CB 1.623 43.744 42.059 0.103 0.000 1.248 74 L HN 0.570 nan 8.230 nan 0.000 0.410 75 V N 3.441 123.342 119.914 -0.022 0.000 2.644 75 V HA 0.329 4.453 4.120 0.007 0.000 0.295 75 V C -0.219 175.766 176.094 -0.183 0.000 1.053 75 V CA -0.413 61.752 62.300 -0.225 0.000 0.987 75 V CB 1.855 33.310 31.823 -0.612 0.000 1.006 75 V HN 0.798 nan 8.190 nan 0.000 0.472 76 D N 1.802 122.114 120.400 -0.147 0.000 2.477 76 D HA 0.357 5.001 4.640 0.007 0.000 0.239 76 D C 0.080 176.357 176.300 -0.038 0.000 1.102 76 D CA -0.306 53.703 54.000 0.015 0.000 0.901 76 D CB 0.254 41.203 40.800 0.248 0.000 1.026 76 D HN 0.363 nan 8.370 nan 0.000 0.515 77 F N 1.632 121.695 119.950 0.188 0.000 2.731 77 F HA 0.242 4.773 4.527 0.007 0.000 0.304 77 F C 2.199 178.114 175.800 0.193 0.000 1.133 77 F CA -0.426 57.702 58.000 0.212 0.000 1.380 77 F CB 0.013 39.184 39.000 0.284 0.000 1.079 77 F HN 0.236 nan 8.300 nan 0.000 0.550 78 R N 0.936 121.607 120.500 0.285 0.000 2.178 78 R HA -0.275 4.069 4.340 0.007 0.000 0.257 78 R C 2.104 178.524 176.300 0.201 0.000 1.163 78 R CA 1.909 58.131 56.100 0.204 0.000 0.981 78 R CB -0.255 30.137 30.300 0.153 0.000 0.878 78 R HN 0.221 nan 8.270 nan 0.000 0.454 79 E N -0.788 119.544 120.200 0.220 0.000 2.170 79 E HA -0.051 4.303 4.350 0.007 0.000 0.191 79 E C 1.478 178.210 176.600 0.220 0.000 0.981 79 E CA 0.465 56.980 56.400 0.191 0.000 0.830 79 E CB -0.059 29.744 29.700 0.172 0.000 0.775 79 E HN 0.240 nan 8.360 nan 0.000 0.470 80 L N 0.538 121.954 121.223 0.322 0.000 2.240 80 L HA 0.046 4.390 4.340 0.007 0.000 0.211 80 L C 1.287 178.385 176.870 0.379 0.000 1.106 80 L CA 1.305 56.360 54.840 0.358 0.000 0.793 80 L CB -0.372 41.997 42.059 0.516 0.000 0.927 80 L HN 0.067 nan 8.230 nan 0.000 0.446 81 N N 0.277 119.176 118.700 0.333 0.000 2.171 81 N HA -0.135 4.609 4.740 0.007 0.000 0.184 81 N C 1.521 177.112 175.510 0.136 0.000 1.021 81 N CA 1.222 54.392 53.050 0.199 0.000 0.854 81 N CB -0.191 38.380 38.487 0.139 0.000 0.994 81 N HN 0.413 nan 8.380 nan 0.000 0.426 82 K N 0.677 121.156 120.400 0.132 0.000 2.515 82 K HA 0.032 4.356 4.320 0.007 0.000 0.196 82 K C 1.152 177.804 176.600 0.087 0.000 1.038 82 K CA 0.622 56.965 56.287 0.092 0.000 0.967 82 K CB 0.160 32.713 32.500 0.088 0.000 0.780 82 K HN 0.183 nan 8.250 nan 0.000 0.483 83 R N -0.267 120.301 120.500 0.113 0.000 2.476 83 R HA 0.110 4.454 4.340 0.007 0.000 0.276 83 R C -0.020 176.350 176.300 0.117 0.000 0.941 83 R CA -0.006 56.144 56.100 0.082 0.000 1.088 83 R CB 1.004 31.330 30.300 0.043 0.000 1.216 83 R HN -0.070 nan 8.270 nan 0.000 0.533 84 T N 2.217 116.884 114.554 0.188 0.000 2.909 84 T HA 0.098 4.452 4.350 0.007 0.000 0.286 84 T C 0.325 175.079 174.700 0.090 0.000 1.002 84 T CA -0.583 61.667 62.100 0.251 0.000 1.074 84 T CB 1.520 70.604 68.868 0.360 0.000 0.984 84 T HN 0.196 nan 8.240 nan 0.000 0.495 85 Q N 1.971 121.775 119.800 0.007 0.000 2.967 85 Q HA 0.151 4.495 4.340 0.007 0.000 0.201 85 Q C -0.838 175.063 176.000 -0.166 0.000 1.148 85 Q CA -0.302 55.423 55.803 -0.129 0.000 1.177 85 Q CB 0.340 28.915 28.738 -0.273 0.000 1.323 85 Q HN 0.380 nan 8.270 nan 0.000 0.676 86 D N -0.452 119.824 120.400 -0.207 0.000 2.193 86 D HA 0.431 5.075 4.640 0.007 0.000 0.249 86 D C -1.225 174.917 176.300 -0.264 0.000 1.034 86 D CA -0.197 53.732 54.000 -0.119 0.000 0.902 86 D CB 0.731 41.500 40.800 -0.052 0.000 1.182 86 D HN 0.314 nan 8.370 nan 0.000 0.436 87 F N 0.462 120.371 119.950 -0.069 0.000 2.561 87 F HA 0.245 4.776 4.527 0.007 0.000 0.321 87 F C 0.228 176.051 175.800 0.038 0.000 1.065 87 F CA -1.190 56.794 58.000 -0.027 0.000 0.934 87 F CB 1.436 40.373 39.000 -0.104 0.000 1.215 87 F HN 0.296 nan 8.300 nan 0.000 0.471 88 W N 4.950 126.325 121.300 0.124 0.000 2.429 88 W HA 0.109 4.773 4.660 0.007 0.000 0.431 88 W C -0.519 176.042 176.519 0.070 0.000 1.038 88 W CA -0.409 56.976 57.345 0.066 0.000 1.635 88 W CB 0.226 29.712 29.460 0.043 0.000 1.721 88 W HN 0.482 nan 8.180 nan 0.000 0.366 89 E N 4.077 124.083 120.200 -0.323 0.000 2.161 89 E HA -0.065 4.289 4.350 0.007 0.000 0.263 89 E C 0.642 176.893 176.600 -0.581 0.000 1.185 89 E CA 0.135 56.344 56.400 -0.318 0.000 0.938 89 E CB 1.624 31.184 29.700 -0.233 0.000 1.023 89 E HN 0.370 nan 8.360 nan 0.000 0.433 90 V N 3.840 123.538 119.914 -0.360 0.000 3.499 90 V HA -0.041 4.083 4.120 0.007 0.000 0.308 90 V C 1.242 177.307 176.094 -0.049 0.000 1.319 90 V CA 0.483 62.658 62.300 -0.208 0.000 1.194 90 V CB 0.040 31.991 31.823 0.213 0.000 1.072 90 V HN 0.416 nan 8.190 nan 0.000 0.426 91 Q N 0.752 120.512 119.800 -0.067 0.000 2.320 91 Q HA 0.143 4.487 4.340 0.007 0.000 0.201 91 Q C 0.506 176.507 176.000 0.002 0.000 0.910 91 Q CA -0.110 55.713 55.803 0.033 0.000 0.946 91 Q CB 0.065 28.833 28.738 0.049 0.000 1.062 91 Q HN 0.767 nan 8.270 nan 0.000 0.503 92 L N -0.425 120.751 121.223 -0.078 0.000 2.699 92 L HA 0.403 4.747 4.340 0.007 0.000 0.283 92 L C 0.572 177.429 176.870 -0.023 0.000 1.166 92 L CA 0.640 55.433 54.840 -0.078 0.000 1.043 92 L CB -0.869 41.101 42.059 -0.147 0.000 1.369 92 L HN 0.143 nan 8.230 nan 0.000 0.462 93 G N 3.339 112.133 108.800 -0.009 0.000 2.850 93 G HA2 -0.008 3.956 3.960 0.007 0.000 0.686 93 G HA3 -0.008 3.956 3.960 0.007 0.000 0.686 93 G C -0.377 174.535 174.900 0.021 0.000 1.164 93 G CA -0.301 44.800 45.100 0.001 0.000 0.826 93 G HN 1.077 nan 8.290 nan 0.000 0.586 94 I N 0.395 120.965 120.570 -0.001 0.000 2.924 94 I HA 0.827 5.001 4.170 0.007 0.000 0.316 94 I C -1.444 174.713 176.117 0.067 0.000 1.014 94 I CA -2.638 58.681 61.300 0.032 0.000 1.106 94 I CB -0.343 37.611 38.000 -0.078 0.000 1.311 94 I HN 0.394 nan 8.210 nan 0.000 0.502 95 P HA 0.176 nan 4.420 nan 0.000 0.271 95 P C -0.783 176.530 177.300 0.022 0.000 1.238 95 P CA 0.152 63.251 63.100 -0.002 0.000 0.794 95 P CB 0.209 31.809 31.700 -0.166 0.000 0.959 96 H N 0.582 119.526 119.070 -0.210 0.000 2.489 96 H HA 0.205 4.765 4.556 0.007 0.000 0.343 96 H C -1.912 173.102 175.328 -0.522 0.000 1.086 96 H CA -2.116 53.730 56.048 -0.336 0.000 1.198 96 H CB 1.793 31.332 29.762 -0.372 0.000 1.490 96 H HN 0.157 nan 8.280 nan 0.000 0.504 97 P HA -0.209 nan 4.420 nan 0.000 0.218 97 P C 1.146 178.075 177.300 -0.618 0.000 1.154 97 P CA 2.414 64.911 63.100 -1.005 0.000 0.872 97 P CB 0.066 30.612 31.700 -1.924 0.000 0.790 98 A N -0.715 121.844 122.820 -0.434 0.000 2.076 98 A HA -0.085 4.239 4.320 0.007 0.000 0.220 98 A C 2.319 180.079 177.584 0.295 0.000 1.160 98 A CA 1.922 54.103 52.037 0.240 0.000 0.653 98 A CB -1.629 17.668 19.000 0.495 0.000 0.801 98 A HN 0.337 nan 8.150 nan 0.000 0.455 99 G N -0.898 107.862 108.800 -0.067 0.000 2.777 99 G HA2 0.302 4.266 3.960 0.007 0.000 0.211 99 G HA3 0.302 4.266 3.960 0.007 0.000 0.211 99 G C 0.575 175.470 174.900 -0.008 0.000 1.149 99 G CA -0.251 44.766 45.100 -0.140 0.000 0.785 99 G HN 0.418 nan 8.290 nan 0.000 0.536 100 L N 0.786 121.917 121.223 -0.153 0.000 2.416 100 L HA 0.309 4.653 4.340 0.007 0.000 0.272 100 L C 0.421 177.143 176.870 -0.247 0.000 1.161 100 L CA -0.341 54.304 54.840 -0.326 0.000 0.845 100 L CB 0.970 42.610 42.059 -0.698 0.000 1.119 100 L HN 0.012 nan 8.230 nan 0.000 0.464 101 K N 3.891 124.184 120.400 -0.179 0.000 2.185 101 K HA 0.292 4.616 4.320 0.007 0.000 0.269 101 K C -0.374 176.140 176.600 -0.143 0.000 0.987 101 K CA -0.853 55.390 56.287 -0.074 0.000 0.865 101 K CB 1.148 33.640 32.500 -0.013 0.000 1.090 101 K HN 0.542 nan 8.250 nan 0.000 0.450 102 K N 3.317 123.722 120.400 0.008 0.000 2.414 102 K HA 0.089 4.413 4.320 0.007 0.000 0.272 102 K C -0.729 175.897 176.600 0.044 0.000 0.993 102 K CA 0.011 56.363 56.287 0.108 0.000 0.964 102 K CB 0.599 33.272 32.500 0.288 0.000 0.925 102 K HN 0.332 nan 8.250 nan 0.000 0.487 103 K N 2.814 123.243 120.400 0.048 0.000 2.427 103 K HA 0.142 4.466 4.320 0.007 0.000 0.252 103 K C 0.057 176.675 176.600 0.029 0.000 0.931 103 K CA -0.808 55.495 56.287 0.027 0.000 0.793 103 K CB 1.913 34.420 32.500 0.012 0.000 1.211 103 K HN 0.556 nan 8.250 nan 0.000 0.426 104 K N 0.669 121.075 120.400 0.010 0.000 2.074 104 K HA -0.069 4.255 4.320 0.007 0.000 0.209 104 K C 0.293 176.867 176.600 -0.044 0.000 1.048 104 K CA 1.352 57.637 56.287 -0.004 0.000 0.926 104 K CB 0.086 32.581 32.500 -0.009 0.000 0.713 104 K HN 0.422 nan 8.250 nan 0.000 0.444 105 S N -0.070 115.553 115.700 -0.128 0.000 2.536 105 S HA 0.453 4.927 4.470 0.007 0.000 0.287 105 S C -1.003 173.449 174.600 -0.247 0.000 1.101 105 S CA -0.931 57.096 58.200 -0.289 0.000 0.950 105 S CB 2.894 65.666 63.200 -0.713 0.000 1.056 105 S HN -0.120 nan 8.310 nan 0.000 0.481 106 V N 2.774 122.629 119.914 -0.097 0.000 2.532 106 V HA 0.456 4.580 4.120 0.007 0.000 0.294 106 V C -0.251 175.907 176.094 0.106 0.000 1.036 106 V CA -0.479 61.852 62.300 0.051 0.000 0.876 106 V CB 1.835 33.709 31.823 0.084 0.000 1.012 106 V HN 0.979 nan 8.190 nan 0.000 0.432 107 T N 3.643 118.326 114.554 0.215 0.000 2.936 107 T HA 0.750 5.104 4.350 0.007 0.000 0.282 107 T C -0.513 174.228 174.700 0.068 0.000 1.003 107 T CA -0.610 61.593 62.100 0.172 0.000 1.005 107 T CB 2.159 71.174 68.868 0.244 0.000 1.097 107 T HN 0.330 nan 8.240 nan 0.000 0.532 108 V N 2.181 122.087 119.914 -0.013 0.000 2.524 108 V HA 0.403 4.527 4.120 0.007 0.000 0.297 108 V C -0.669 175.349 176.094 -0.127 0.000 1.035 108 V CA -0.786 61.438 62.300 -0.127 0.000 0.867 108 V CB 1.383 33.106 31.823 -0.167 0.000 1.004 108 V HN 0.644 nan 8.190 nan 0.000 0.426 109 L N 3.595 124.731 121.223 -0.146 0.000 2.322 109 L HA 0.602 4.946 4.340 0.007 0.000 0.279 109 L C -0.096 176.697 176.870 -0.128 0.000 1.036 109 L CA -0.424 54.350 54.840 -0.110 0.000 0.807 109 L CB 1.726 43.736 42.059 -0.081 0.000 1.226 109 L HN 0.587 nan 8.230 nan 0.000 0.433 110 D N 2.523 122.867 120.400 -0.093 0.000 2.443 110 D HA 0.180 4.824 4.640 0.007 0.000 0.221 110 D C 0.373 176.645 176.300 -0.047 0.000 1.097 110 D CA -0.321 53.629 54.000 -0.084 0.000 0.865 110 D CB 1.865 42.622 40.800 -0.071 0.000 1.034 110 D HN 0.368 nan 8.370 nan 0.000 0.511 111 V N 2.019 121.916 119.914 -0.028 0.000 3.342 111 V HA 0.365 4.489 4.120 0.007 0.000 0.322 111 V C 1.713 177.848 176.094 0.068 0.000 1.370 111 V CA 0.324 62.651 62.300 0.045 0.000 1.170 111 V CB 0.297 32.181 31.823 0.103 0.000 1.101 111 V HN 0.454 nan 8.190 nan 0.000 0.442 112 G N 0.058 108.832 108.800 -0.042 0.000 2.498 112 G HA2 -0.224 3.740 3.960 0.007 0.000 0.219 112 G HA3 -0.224 3.740 3.960 0.007 0.000 0.219 112 G C 0.914 175.792 174.900 -0.037 0.000 1.119 112 G CA 0.852 45.875 45.100 -0.128 0.000 0.766 112 G HN 0.556 nan 8.290 nan 0.000 0.552 113 D N 0.467 120.882 120.400 0.026 0.000 3.008 113 D HA 0.427 5.071 4.640 0.007 0.000 0.242 113 D C 1.240 177.624 176.300 0.139 0.000 1.222 113 D CA 0.451 54.494 54.000 0.071 0.000 0.883 113 D CB 0.112 40.943 40.800 0.051 0.000 1.110 113 D HN 0.252 nan 8.370 nan 0.000 0.455 114 A N -0.003 122.946 122.820 0.216 0.000 2.442 114 A HA -0.070 4.254 4.320 0.007 0.000 0.158 114 A C 1.233 179.101 177.584 0.474 0.000 1.759 114 A CA -0.304 51.917 52.037 0.307 0.000 1.304 114 A CB -0.575 18.601 19.000 0.293 0.000 1.570 114 A HN 0.265 nan 8.150 nan 0.000 0.440 115 Y N -0.092 120.358 120.300 0.250 0.000 2.384 115 Y HA -0.089 4.465 4.550 0.007 0.000 0.289 115 Y C 1.462 177.510 175.900 0.245 0.000 1.152 115 Y CA 2.119 60.273 58.100 0.091 0.000 1.258 115 Y CB -0.277 37.913 38.460 -0.451 0.000 0.979 115 Y HN 0.443 nan 8.280 nan 0.000 0.549 116 F N -2.822 117.265 119.950 0.228 0.000 2.694 116 F HA 0.014 4.545 4.527 0.007 0.000 0.292 116 F C 1.933 177.808 175.800 0.125 0.000 1.121 116 F CA 0.010 58.104 58.000 0.157 0.000 1.352 116 F CB 0.202 39.305 39.000 0.172 0.000 1.107 116 F HN -0.231 nan 8.300 nan 0.000 0.597 117 S N 0.336 116.226 115.700 0.315 0.000 2.650 117 S HA 0.074 4.548 4.470 0.007 0.000 0.219 117 S C 0.343 175.030 174.600 0.145 0.000 0.960 117 S CA 0.184 58.502 58.200 0.196 0.000 0.925 117 S CB -0.071 63.229 63.200 0.166 0.000 0.775 117 S HN -0.107 nan 8.310 nan 0.000 0.525 118 V N 5.186 125.192 119.914 0.153 0.000 2.311 118 V HA 0.281 4.405 4.120 0.007 0.000 0.275 118 V C -1.992 174.150 176.094 0.080 0.000 1.022 118 V CA -2.246 60.103 62.300 0.082 0.000 0.830 118 V CB 1.098 32.947 31.823 0.043 0.000 1.012 118 V HN 0.172 nan 8.190 nan 0.000 0.452 119 P HA 0.051 nan 4.420 nan 0.000 0.270 119 P C -0.687 176.647 177.300 0.056 0.000 1.221 119 P CA -0.180 62.958 63.100 0.063 0.000 0.788 119 P CB 1.222 32.956 31.700 0.057 0.000 0.904 120 L N 0.792 122.048 121.223 0.056 0.000 2.322 120 L HA 0.504 4.848 4.340 0.007 0.000 0.269 120 L C -0.304 176.607 176.870 0.069 0.000 1.012 120 L CA -0.869 54.000 54.840 0.047 0.000 0.815 120 L CB 1.061 43.131 42.059 0.018 0.000 1.295 120 L HN 0.195 nan 8.230 nan 0.000 0.438 121 D N 1.568 122.022 120.400 0.089 0.000 2.472 121 D HA -0.014 4.630 4.640 0.007 0.000 0.248 121 D C 0.972 177.349 176.300 0.128 0.000 1.174 121 D CA 0.437 54.506 54.000 0.114 0.000 0.883 121 D CB 1.028 41.910 40.800 0.136 0.000 1.149 121 D HN 0.656 nan 8.370 nan 0.000 0.488 122 E N 2.777 123.029 120.200 0.087 0.000 2.035 122 E HA -0.250 4.104 4.350 0.007 0.000 0.204 122 E C 0.837 177.471 176.600 0.057 0.000 1.025 122 E CA 1.870 58.306 56.400 0.060 0.000 0.835 122 E CB -0.116 29.610 29.700 0.043 0.000 0.764 122 E HN 0.549 nan 8.360 nan 0.000 0.457 123 D N -1.161 119.287 120.400 0.080 0.000 2.403 123 D HA -0.118 4.526 4.640 0.007 0.000 0.227 123 D C 1.184 177.531 176.300 0.078 0.000 0.995 123 D CA 0.441 54.478 54.000 0.061 0.000 0.928 123 D CB -0.137 40.720 40.800 0.094 0.000 0.887 123 D HN 0.224 nan 8.370 nan 0.000 0.529 124 F N 1.110 121.046 119.950 -0.023 0.000 2.622 124 F HA 0.121 4.652 4.527 0.007 0.000 0.288 124 F C 2.053 177.792 175.800 -0.101 0.000 1.120 124 F CA 0.037 58.048 58.000 0.019 0.000 1.423 124 F CB 0.236 39.286 39.000 0.085 0.000 1.127 124 F HN -0.255 nan 8.300 nan 0.000 0.588 125 R N 1.201 121.677 120.500 -0.041 0.000 2.140 125 R HA -0.272 4.072 4.340 0.007 0.000 0.250 125 R C 2.084 178.274 176.300 -0.182 0.000 1.150 125 R CA 2.190 58.245 56.100 -0.076 0.000 0.966 125 R CB -1.030 29.264 30.300 -0.011 0.000 0.869 125 R HN 0.390 nan 8.270 nan 0.000 0.445 126 K N -0.062 120.150 120.400 -0.313 0.000 2.442 126 K HA -0.182 4.142 4.320 0.007 0.000 0.200 126 K C 0.763 177.131 176.600 -0.387 0.000 1.045 126 K CA 1.590 57.686 56.287 -0.318 0.000 0.937 126 K CB -0.187 32.085 32.500 -0.379 0.000 0.757 126 K HN 0.281 nan 8.250 nan 0.000 0.474 127 Y N 1.690 121.733 120.300 -0.429 0.000 2.457 127 Y HA 0.066 4.620 4.550 0.007 0.000 0.263 127 Y C 1.806 177.573 175.900 -0.223 0.000 1.164 127 Y CA 0.570 58.328 58.100 -0.570 0.000 1.274 127 Y CB 0.405 38.252 38.460 -1.021 0.000 1.097 127 Y HN 0.293 nan 8.280 nan 0.000 0.523 128 T N -3.040 111.551 114.554 0.063 0.000 3.054 128 T HA 0.513 4.867 4.350 0.007 0.000 0.255 128 T C 0.953 175.950 174.700 0.495 0.000 1.035 128 T CA 0.014 62.325 62.100 0.353 0.000 0.941 128 T CB -0.358 68.720 68.868 0.350 0.000 1.026 128 T HN 0.147 nan 8.240 nan 0.000 0.533 129 A N 1.947 124.948 122.820 0.303 0.000 2.587 129 A HA 0.495 4.819 4.320 0.007 0.000 0.233 129 A C -0.039 177.749 177.584 0.340 0.000 1.049 129 A CA -0.135 52.044 52.037 0.236 0.000 0.754 129 A CB -0.635 18.456 19.000 0.152 0.000 0.977 129 A HN 0.882 nan 8.150 nan 0.000 0.509 130 F N -1.019 119.005 119.950 0.124 0.000 2.668 130 F HA 0.737 5.268 4.527 0.007 0.000 0.309 130 F C -0.501 175.341 175.800 0.070 0.000 1.117 130 F CA -0.762 57.283 58.000 0.075 0.000 0.951 130 F CB 1.244 40.274 39.000 0.051 0.000 1.323 130 F HN 0.368 nan 8.300 nan 0.000 0.451 131 T N 3.906 118.556 114.554 0.159 0.000 2.807 131 T HA 0.541 4.895 4.350 0.007 0.000 0.279 131 T C -0.602 174.170 174.700 0.120 0.000 0.993 131 T CA -0.475 61.655 62.100 0.050 0.000 0.970 131 T CB 1.509 70.382 68.868 0.009 0.000 0.950 131 T HN 0.490 nan 8.240 nan 0.000 0.441 132 I N 5.871 126.496 120.570 0.092 0.000 2.291 132 I HA 0.260 4.434 4.170 0.007 0.000 0.292 132 I C -1.914 174.219 176.117 0.027 0.000 1.064 132 I CA -3.234 58.115 61.300 0.081 0.000 1.269 132 I CB 0.408 38.460 38.000 0.088 0.000 1.418 132 I HN 0.321 nan 8.210 nan 0.000 0.485 133 P HA 0.059 nan 4.420 nan 0.000 0.269 133 P C -0.138 177.154 177.300 -0.014 0.000 1.209 133 P CA -0.095 62.999 63.100 -0.010 0.000 0.776 133 P CB 0.662 32.352 31.700 -0.017 0.000 0.876 134 S N 1.972 117.662 115.700 -0.017 0.000 2.632 134 S HA 0.385 4.859 4.470 0.007 0.000 0.271 134 S C 0.435 175.023 174.600 -0.020 0.000 1.260 134 S CA -0.781 57.408 58.200 -0.018 0.000 1.010 134 S CB 0.070 63.259 63.200 -0.018 0.000 0.965 134 S HN 0.218 nan 8.310 nan 0.000 0.534 135 I N 3.128 123.686 120.570 -0.021 0.000 2.752 135 I HA 0.037 4.211 4.170 0.007 0.000 0.289 135 I C 0.987 177.094 176.117 -0.016 0.000 1.197 135 I CA 0.824 62.112 61.300 -0.020 0.000 1.432 135 I CB -0.707 37.281 38.000 -0.020 0.000 1.359 135 I HN 0.731 nan 8.210 nan 0.000 0.571 136 N N 4.100 122.792 118.700 -0.013 0.000 2.765 136 N HA -0.279 4.465 4.740 0.007 0.000 0.248 136 N C -0.097 175.406 175.510 -0.012 0.000 1.063 136 N CA 1.145 54.188 53.050 -0.010 0.000 0.862 136 N CB -1.464 37.018 38.487 -0.009 0.000 1.145 136 N HN 0.941 nan 8.380 nan 0.000 0.581 137 N N -0.516 118.175 118.700 -0.015 0.000 2.698 137 N HA -0.248 4.496 4.740 0.007 0.000 0.258 137 N C -0.418 175.081 175.510 -0.018 0.000 0.978 137 N CA 1.280 54.320 53.050 -0.018 0.000 0.777 137 N CB -1.403 37.073 38.487 -0.018 0.000 0.907 137 N HN 0.634 nan 8.380 nan 0.000 0.543 138 E N -0.736 119.453 120.200 -0.017 0.000 2.548 138 E HA 0.091 4.445 4.350 0.007 0.000 0.206 138 E C -0.086 176.502 176.600 -0.020 0.000 1.005 138 E CA 0.235 56.625 56.400 -0.017 0.000 0.951 138 E CB 0.610 30.302 29.700 -0.015 0.000 1.035 138 E HN 0.674 nan 8.360 nan 0.000 0.470 139 T N -0.810 113.731 114.554 -0.022 0.000 2.843 139 T HA 0.391 4.745 4.350 0.007 0.000 0.302 139 T C -2.946 171.737 174.700 -0.028 0.000 1.232 139 T CA -1.936 60.149 62.100 -0.025 0.000 1.009 139 T CB 1.581 70.434 68.868 -0.024 0.000 1.254 139 T HN -0.259 nan 8.240 nan 0.000 0.504 140 P HA 0.396 nan 4.420 nan 0.000 0.282 140 P C 0.455 177.733 177.300 -0.038 0.000 1.262 140 P CA -0.056 63.021 63.100 -0.039 0.000 0.773 140 P CB 0.258 31.930 31.700 -0.047 0.000 0.879 141 G N 3.879 112.659 108.800 -0.034 0.000 2.559 141 G HA2 0.159 4.123 3.960 0.007 0.000 0.235 141 G HA3 0.159 4.123 3.960 0.007 0.000 0.235 141 G C -0.023 174.857 174.900 -0.034 0.000 1.266 141 G CA -0.468 44.617 45.100 -0.025 0.000 0.847 141 G HN 0.417 nan 8.290 nan 0.000 0.583 142 I N 1.950 122.515 120.570 -0.009 0.000 2.452 142 I HA 0.165 4.339 4.170 0.007 0.000 0.287 142 I C 0.754 176.844 176.117 -0.046 0.000 1.079 142 I CA -0.202 61.083 61.300 -0.024 0.000 1.387 142 I CB 0.512 38.559 38.000 0.079 0.000 1.404 142 I HN 0.304 nan 8.210 nan 0.000 0.522 143 R N 5.962 126.353 120.500 -0.182 0.000 2.459 143 R HA 0.548 4.892 4.340 0.007 0.000 0.281 143 R C -1.115 174.919 176.300 -0.444 0.000 1.050 143 R CA -0.482 55.471 56.100 -0.244 0.000 1.055 143 R CB 1.334 31.510 30.300 -0.206 0.000 1.045 143 R HN 0.430 nan 8.270 nan 0.000 0.495 144 Y N -0.496 119.412 120.300 -0.653 0.000 2.625 144 Y HA 0.231 4.785 4.550 0.007 0.000 0.338 144 Y C -0.213 175.373 175.900 -0.522 0.000 1.123 144 Y CA -0.796 56.873 58.100 -0.720 0.000 1.046 144 Y CB 2.191 39.928 38.460 -1.205 0.000 1.299 144 Y HN 0.497 nan 8.280 nan 0.000 0.464 145 Q N -0.051 119.704 119.800 -0.076 0.000 2.462 145 Q HA 0.529 4.873 4.340 0.007 0.000 0.285 145 Q C -2.174 173.859 176.000 0.055 0.000 1.035 145 Q CA -1.086 54.759 55.803 0.071 0.000 0.799 145 Q CB 2.227 30.977 28.738 0.020 0.000 1.452 145 Q HN 0.624 nan 8.270 nan 0.000 0.404 146 Y N 1.099 121.491 120.300 0.153 0.000 2.301 146 Y HA 0.269 4.823 4.550 0.007 0.000 0.328 146 Y C 0.860 176.771 175.900 0.018 0.000 1.242 146 Y CA 0.172 58.326 58.100 0.089 0.000 1.323 146 Y CB 1.024 39.521 38.460 0.062 0.000 1.266 146 Y HN 0.729 nan 8.280 nan 0.000 0.527 147 N N 0.507 119.296 118.700 0.149 0.000 2.159 147 N HA 0.124 4.868 4.740 0.007 0.000 0.217 147 N C -0.832 174.734 175.510 0.093 0.000 1.223 147 N CA 0.384 53.482 53.050 0.081 0.000 0.896 147 N CB 1.123 39.629 38.487 0.031 0.000 1.064 147 N HN 0.370 nan 8.380 nan 0.000 0.518 148 V N -2.496 117.508 119.914 0.150 0.000 3.156 148 V HA 0.560 4.684 4.120 0.007 0.000 0.310 148 V C -0.257 175.889 176.094 0.088 0.000 1.234 148 V CA -1.156 61.216 62.300 0.120 0.000 1.065 148 V CB 1.510 33.398 31.823 0.108 0.000 1.088 148 V HN -0.159 nan 8.190 nan 0.000 0.451 149 L N 2.160 123.426 121.223 0.071 0.000 2.485 149 L HA 0.369 4.713 4.340 0.007 0.000 0.279 149 L C -2.226 174.658 176.870 0.023 0.000 1.124 149 L CA -1.151 53.678 54.840 -0.019 0.000 0.888 149 L CB -0.074 41.904 42.059 -0.136 0.000 1.217 149 L HN 0.463 nan 8.230 nan 0.000 0.464 150 P HA -0.006 nan 4.420 nan 0.000 0.270 150 P C -0.728 176.649 177.300 0.129 0.000 1.223 150 P CA -0.282 62.609 63.100 -0.348 0.000 0.785 150 P CB 0.434 31.588 31.700 -0.910 0.000 0.923 151 Q N 1.435 121.416 119.800 0.302 0.000 2.323 151 Q HA 0.344 4.688 4.340 0.007 0.000 0.257 151 Q C 1.241 177.414 176.000 0.287 0.000 1.022 151 Q CA 0.742 56.723 55.803 0.297 0.000 0.919 151 Q CB 0.459 29.328 28.738 0.218 0.000 1.220 151 Q HN 0.893 nan 8.270 nan 0.000 0.427 152 G N 2.929 111.865 108.800 0.226 0.000 2.218 152 G HA2 -0.228 3.736 3.960 0.007 0.000 0.216 152 G HA3 -0.228 3.736 3.960 0.007 0.000 0.216 152 G C -0.408 174.642 174.900 0.251 0.000 0.994 152 G CA -0.308 44.933 45.100 0.236 0.000 0.637 152 G HN 0.575 nan 8.290 nan 0.000 0.505 153 W N 2.894 124.120 121.300 -0.124 0.000 2.266 153 W HA 0.572 5.237 4.660 0.007 0.000 0.317 153 W C 1.426 177.846 176.519 -0.166 0.000 1.310 153 W CA -0.032 57.118 57.345 -0.325 0.000 1.207 153 W CB 0.804 29.855 29.460 -0.682 0.000 1.199 153 W HN 0.220 nan 8.180 nan 0.000 0.544 154 K N 3.069 123.100 120.400 -0.615 0.000 2.081 154 K HA -0.253 4.071 4.320 0.007 0.000 0.222 154 K C 1.587 177.665 176.600 -0.869 0.000 1.055 154 K CA 2.373 58.271 56.287 -0.648 0.000 0.954 154 K CB -0.846 31.323 32.500 -0.551 0.000 0.732 154 K HN 0.738 nan 8.250 nan 0.000 0.458 155 G N -0.881 106.911 108.800 -1.681 0.000 3.314 155 G HA2 0.038 4.002 3.960 0.007 0.000 0.238 155 G HA3 0.038 4.002 3.960 0.007 0.000 0.238 155 G C 0.861 175.157 174.900 -1.007 0.000 1.184 155 G CA 0.020 44.082 45.100 -1.730 0.000 0.806 155 G HN 0.249 nan 8.290 nan 0.000 0.536 156 S N 1.425 116.842 115.700 -0.472 0.000 2.371 156 S HA -0.035 4.439 4.470 0.007 0.000 0.224 156 S C -0.054 174.474 174.600 -0.120 0.000 1.029 156 S CA 0.952 59.053 58.200 -0.165 0.000 0.978 156 S CB -0.334 62.857 63.200 -0.015 0.000 0.833 156 S HN 0.285 nan 8.310 nan 0.000 0.466 157 P HA 0.021 nan 4.420 nan 0.000 0.215 157 P C 1.517 178.817 177.300 0.001 0.000 1.157 157 P CA 1.320 64.444 63.100 0.039 0.000 0.863 157 P CB -0.107 31.568 31.700 -0.041 0.000 0.787 158 A N -0.408 122.318 122.820 -0.156 0.000 1.883 158 A HA -0.192 4.132 4.320 0.007 0.000 0.217 158 A C 2.222 179.762 177.584 -0.074 0.000 1.186 158 A CA 1.640 53.604 52.037 -0.121 0.000 0.624 158 A CB -1.698 17.168 19.000 -0.222 0.000 0.822 158 A HN 0.102 nan 8.150 nan 0.000 0.444 159 I N -1.978 118.485 120.570 -0.177 0.000 2.394 159 I HA -0.175 3.999 4.170 0.007 0.000 0.251 159 I C 2.335 178.434 176.117 -0.030 0.000 1.136 159 I CA 1.234 62.486 61.300 -0.081 0.000 1.425 159 I CB -0.308 37.633 38.000 -0.099 0.000 1.079 159 I HN 0.469 nan 8.210 nan 0.000 0.425 160 F N 1.905 121.773 119.950 -0.137 0.000 2.084 160 F HA -0.223 4.308 4.527 0.007 0.000 0.296 160 F C 2.674 178.442 175.800 -0.054 0.000 1.111 160 F CA 1.562 59.499 58.000 -0.105 0.000 1.224 160 F CB -0.210 38.745 39.000 -0.075 0.000 0.991 160 F HN -0.030 nan 8.300 nan 0.000 0.471 161 Q N 0.658 120.547 119.800 0.149 0.000 2.096 161 Q HA -0.177 4.167 4.340 0.007 0.000 0.204 161 Q C 2.594 178.547 176.000 -0.078 0.000 0.982 161 Q CA 1.909 57.741 55.803 0.049 0.000 0.850 161 Q CB -1.179 27.631 28.738 0.119 0.000 0.901 161 Q HN 0.610 nan 8.270 nan 0.000 0.422 162 S N 0.290 115.965 115.700 -0.042 0.000 2.359 162 S HA -0.141 4.333 4.470 0.007 0.000 0.224 162 S C 2.232 176.756 174.600 -0.128 0.000 1.035 162 S CA 1.604 59.778 58.200 -0.043 0.000 1.018 162 S CB -0.488 62.717 63.200 0.008 0.000 0.876 162 S HN 0.239 nan 8.310 nan 0.000 0.448 163 S N 1.815 117.395 115.700 -0.200 0.000 2.356 163 S HA -0.036 4.438 4.470 0.007 0.000 0.223 163 S C 1.885 176.263 174.600 -0.370 0.000 1.032 163 S CA 1.554 59.593 58.200 -0.269 0.000 1.005 163 S CB -0.575 62.450 63.200 -0.291 0.000 0.867 163 S HN 0.434 nan 8.310 nan 0.000 0.449 164 M N 2.146 121.455 119.600 -0.485 0.000 2.080 164 M HA -0.120 4.364 4.480 0.007 0.000 0.260 164 M C 2.073 178.202 176.300 -0.284 0.000 1.068 164 M CA 1.709 56.735 55.300 -0.457 0.000 1.109 164 M CB -1.506 30.786 32.600 -0.513 0.000 1.342 164 M HN 0.248 nan 8.290 nan 0.000 0.405 165 T N 0.052 114.488 114.554 -0.196 0.000 2.607 165 T HA -0.227 4.127 4.350 0.007 0.000 0.267 165 T C 1.874 176.502 174.700 -0.120 0.000 1.049 165 T CA 1.981 64.013 62.100 -0.113 0.000 1.162 165 T CB -0.307 68.526 68.868 -0.059 0.000 0.863 165 T HN 0.371 nan 8.240 nan 0.000 0.424 166 K N 0.310 120.625 120.400 -0.141 0.000 2.074 166 K HA -0.074 4.250 4.320 0.007 0.000 0.209 166 K C 2.154 178.641 176.600 -0.188 0.000 1.048 166 K CA 1.382 57.592 56.287 -0.128 0.000 0.926 166 K CB -0.335 32.090 32.500 -0.125 0.000 0.713 166 K HN 0.355 nan 8.250 nan 0.000 0.444 167 I N 0.454 120.798 120.570 -0.376 0.000 2.315 167 I HA -0.262 3.912 4.170 0.007 0.000 0.248 167 I C 1.972 177.940 176.117 -0.249 0.000 1.117 167 I CA 0.958 61.863 61.300 -0.658 0.000 1.404 167 I CB -0.115 37.266 38.000 -1.032 0.000 1.071 167 I HN 0.149 nan 8.210 nan 0.000 0.419 168 L N 0.300 121.432 121.223 -0.151 0.000 2.109 168 L HA -0.180 4.164 4.340 0.007 0.000 0.207 168 L C 2.511 179.415 176.870 0.057 0.000 1.086 168 L CA 1.052 55.885 54.840 -0.012 0.000 0.760 168 L CB -0.583 41.460 42.059 -0.026 0.000 0.910 168 L HN 0.301 nan 8.230 nan 0.000 0.437 169 E N 0.718 120.931 120.200 0.022 0.000 2.132 169 E HA -0.292 4.062 4.350 0.007 0.000 0.218 169 E C -0.561 176.079 176.600 0.066 0.000 1.058 169 E CA 2.534 58.958 56.400 0.039 0.000 0.882 169 E CB -0.755 28.960 29.700 0.025 0.000 0.774 169 E HN 0.297 nan 8.360 nan 0.000 0.467 170 P HA -0.141 nan 4.420 nan 0.000 0.215 170 P C 1.079 178.410 177.300 0.052 0.000 1.153 170 P CA 1.139 64.306 63.100 0.112 0.000 0.853 170 P CB -0.195 31.644 31.700 0.232 0.000 0.788 171 F N 0.846 120.679 119.950 -0.194 0.000 2.046 171 F HA -0.214 4.317 4.527 0.007 0.000 0.297 171 F C 2.314 178.040 175.800 -0.125 0.000 1.123 171 F CA 1.714 59.544 58.000 -0.282 0.000 1.199 171 F CB -1.149 37.622 39.000 -0.383 0.000 0.972 171 F HN -0.146 nan 8.300 nan 0.000 0.474 172 A N 0.121 122.950 122.820 0.015 0.000 1.908 172 A HA -0.148 4.176 4.320 0.007 0.000 0.218 172 A C 2.421 179.956 177.584 -0.082 0.000 1.181 172 A CA 2.151 54.164 52.037 -0.040 0.000 0.627 172 A CB -1.611 17.408 19.000 0.033 0.000 0.818 172 A HN 0.512 nan 8.150 nan 0.000 0.445 173 A N -0.915 121.875 122.820 -0.050 0.000 1.883 173 A HA -0.223 4.101 4.320 0.007 0.000 0.217 173 A C 1.979 179.516 177.584 -0.078 0.000 1.186 173 A CA 1.725 53.737 52.037 -0.042 0.000 0.624 173 A CB -0.492 18.503 19.000 -0.010 0.000 0.822 173 A HN 0.634 nan 8.150 nan 0.000 0.444 174 Q N -0.317 119.409 119.800 -0.123 0.000 2.247 174 Q HA 0.128 4.472 4.340 0.007 0.000 0.205 174 Q C -0.793 175.070 176.000 -0.229 0.000 0.896 174 Q CA -0.107 55.609 55.803 -0.145 0.000 0.950 174 Q CB 0.248 28.913 28.738 -0.122 0.000 1.054 174 Q HN 0.492 nan 8.270 nan 0.000 0.482 175 N N -0.215 118.331 118.700 -0.257 0.000 2.711 175 N HA 0.134 4.878 4.740 0.007 0.000 0.263 175 N C -2.447 172.969 175.510 -0.156 0.000 1.667 175 N CA -0.881 52.003 53.050 -0.277 0.000 0.785 175 N CB 1.443 39.613 38.487 -0.528 0.000 1.231 175 N HN -0.001 nan 8.380 nan 0.000 0.503 176 P HA -0.101 nan 4.420 nan 0.000 0.218 176 P C 0.936 178.214 177.300 -0.035 0.000 1.149 176 P CA 1.133 64.202 63.100 -0.052 0.000 0.817 176 P CB 0.214 31.891 31.700 -0.039 0.000 0.785 177 D N -0.300 120.075 120.400 -0.041 0.000 2.378 177 D HA -0.057 4.587 4.640 0.007 0.000 0.227 177 D C 0.725 177.026 176.300 0.002 0.000 1.012 177 D CA 0.426 54.416 54.000 -0.017 0.000 0.905 177 D CB -0.502 40.288 40.800 -0.016 0.000 0.895 177 D HN 0.241 nan 8.370 nan 0.000 0.532 178 I N -3.255 117.309 120.570 -0.011 0.000 3.002 178 I HA 0.575 4.749 4.170 0.007 0.000 0.310 178 I C -1.091 175.048 176.117 0.037 0.000 1.087 178 I CA -1.509 59.807 61.300 0.027 0.000 1.017 178 I CB 2.556 40.563 38.000 0.012 0.000 1.226 178 I HN -0.298 nan 8.210 nan 0.000 0.443 179 V N 4.843 124.802 119.914 0.075 0.000 2.482 179 V HA 0.510 4.634 4.120 0.007 0.000 0.295 179 V C -0.206 175.963 176.094 0.125 0.000 1.026 179 V CA -0.312 62.038 62.300 0.083 0.000 0.856 179 V CB 1.338 33.199 31.823 0.064 0.000 1.001 179 V HN 0.609 nan 8.190 nan 0.000 0.424 180 I N 4.841 125.493 120.570 0.136 0.000 2.460 180 I HA 0.486 4.660 4.170 0.007 0.000 0.298 180 I C -1.131 175.116 176.117 0.217 0.000 0.989 180 I CA -0.825 60.576 61.300 0.169 0.000 1.173 180 I CB 1.702 39.789 38.000 0.145 0.000 1.338 180 I HN 0.638 nan 8.210 nan 0.000 0.456 181 Y N 5.411 125.792 120.300 0.135 0.000 2.346 181 Y HA 0.411 4.965 4.550 0.007 0.000 0.332 181 Y C -1.223 174.823 175.900 0.243 0.000 0.985 181 Y CA -0.756 57.439 58.100 0.159 0.000 1.112 181 Y CB 1.416 39.944 38.460 0.114 0.000 1.170 181 Y HN 0.535 nan 8.280 nan 0.000 0.447 182 Q N 5.957 125.517 119.800 -0.399 0.000 2.322 182 Q HA 0.553 4.897 4.340 0.007 0.000 0.265 182 Q C -1.908 173.913 176.000 -0.300 0.000 0.985 182 Q CA -1.030 54.634 55.803 -0.232 0.000 0.849 182 Q CB 2.803 31.489 28.738 -0.086 0.000 1.274 182 Q HN 0.663 nan 8.270 nan 0.000 0.449 183 Y N 3.882 124.077 120.300 -0.175 0.000 2.299 183 Y HA 0.342 4.896 4.550 0.007 0.000 0.318 183 Y C -0.369 175.593 175.900 0.104 0.000 1.205 183 Y CA -0.676 57.419 58.100 -0.010 0.000 1.106 183 Y CB 0.812 39.340 38.460 0.113 0.000 1.246 183 Y HN 0.879 nan 8.280 nan 0.000 0.415 184 M N 2.029 121.332 119.600 -0.495 0.000 7.319 184 M HA -0.412 4.072 4.480 0.007 0.000 0.313 184 M C 0.110 176.242 176.300 -0.280 0.000 0.480 184 M CA 2.296 57.306 55.300 -0.483 0.000 1.311 184 M CB -1.062 31.139 32.600 -0.665 0.000 0.421 184 M HN 0.785 nan 8.290 nan 0.000 0.852 185 D N 0.574 120.795 120.400 -0.299 0.000 2.347 185 D HA 0.096 4.740 4.640 0.007 0.000 0.213 185 D C -0.227 175.989 176.300 -0.139 0.000 0.985 185 D CA 0.848 54.704 54.000 -0.241 0.000 0.879 185 D CB 0.110 40.759 40.800 -0.252 0.000 0.919 185 D HN 0.253 nan 8.370 nan 0.000 0.526 186 D N 0.144 120.468 120.400 -0.128 0.000 2.342 186 D HA 0.351 4.995 4.640 0.007 0.000 0.243 186 D C -0.327 175.811 176.300 -0.269 0.000 1.019 186 D CA -0.445 53.409 54.000 -0.243 0.000 0.864 186 D CB 2.249 42.818 40.800 -0.386 0.000 1.315 186 D HN -0.071 nan 8.370 nan 0.000 0.468 187 L N 2.356 123.372 121.223 -0.346 0.000 2.372 187 L HA 0.305 4.649 4.340 0.007 0.000 0.273 187 L C -1.127 175.588 176.870 -0.258 0.000 0.989 187 L CA -0.847 53.879 54.840 -0.190 0.000 0.841 187 L CB 0.964 42.976 42.059 -0.078 0.000 1.225 187 L HN 0.256 nan 8.230 nan 0.000 0.414 188 Y N 2.958 123.328 120.300 0.116 0.000 2.383 188 Y HA 0.431 4.986 4.550 0.007 0.000 0.344 188 Y C 0.193 176.154 175.900 0.101 0.000 0.986 188 Y CA -0.769 57.386 58.100 0.092 0.000 1.175 188 Y CB 1.301 39.811 38.460 0.084 0.000 1.152 188 Y HN 0.152 nan 8.280 nan 0.000 0.511 189 V N 2.999 123.032 119.914 0.199 0.000 2.495 189 V HA 0.904 5.028 4.120 0.007 0.000 0.298 189 V C 0.253 176.491 176.094 0.239 0.000 1.031 189 V CA -0.734 61.681 62.300 0.191 0.000 0.871 189 V CB 1.467 33.377 31.823 0.144 0.000 0.988 189 V HN 0.928 nan 8.190 nan 0.000 0.432 190 G N 2.258 111.187 108.800 0.214 0.000 2.642 190 G HA2 0.868 4.832 3.960 0.007 0.000 0.293 190 G HA3 0.868 4.832 3.960 0.007 0.000 0.293 190 G C -0.856 174.161 174.900 0.195 0.000 1.341 190 G CA -0.134 45.086 45.100 0.201 0.000 0.916 190 G HN 1.210 nan 8.290 nan 0.000 0.474 191 S N -1.085 114.701 115.700 0.142 0.000 2.595 191 S HA 0.434 4.908 4.470 0.007 0.000 0.270 191 S C -1.588 173.044 174.600 0.053 0.000 1.145 191 S CA -0.743 57.532 58.200 0.125 0.000 0.825 191 S CB 2.015 65.355 63.200 0.234 0.000 1.107 191 S HN 0.337 nan 8.310 nan 0.000 0.461 192 D N 1.298 121.726 120.400 0.046 0.000 2.738 192 D HA 0.365 5.009 4.640 0.007 0.000 0.246 192 D C -0.032 176.288 176.300 0.033 0.000 1.270 192 D CA 0.058 54.073 54.000 0.025 0.000 0.833 192 D CB 0.046 40.857 40.800 0.019 0.000 1.040 192 D HN 0.423 nan 8.370 nan 0.000 0.487 193 L N 0.287 121.546 121.223 0.059 0.000 2.400 193 L HA 0.262 4.606 4.340 0.007 0.000 0.264 193 L C 1.104 178.013 176.870 0.064 0.000 1.061 193 L CA -1.037 53.845 54.840 0.070 0.000 0.799 193 L CB 1.044 43.168 42.059 0.108 0.000 1.240 193 L HN -0.180 nan 8.230 nan 0.000 0.461 194 E N 0.773 121.010 120.200 0.062 0.000 2.481 194 E HA -0.125 4.229 4.350 0.007 0.000 0.263 194 E C 0.825 177.476 176.600 0.085 0.000 0.992 194 E CA 0.153 56.587 56.400 0.057 0.000 0.938 194 E CB 0.904 30.635 29.700 0.052 0.000 0.933 194 E HN 0.425 nan 8.360 nan 0.000 0.453 195 I N 3.127 123.736 120.570 0.066 0.000 2.657 195 I HA -0.139 4.035 4.170 0.007 0.000 0.261 195 I C 1.690 177.886 176.117 0.132 0.000 1.212 195 I CA 1.669 63.022 61.300 0.089 0.000 1.453 195 I CB -0.421 37.615 38.000 0.059 0.000 1.092 195 I HN 0.587 nan 8.210 nan 0.000 0.452 196 G N -0.547 108.313 108.800 0.099 0.000 2.425 196 G HA2 -0.193 3.771 3.960 0.007 0.000 0.213 196 G HA3 -0.193 3.771 3.960 0.007 0.000 0.213 196 G C 1.399 176.355 174.900 0.095 0.000 1.201 196 G CA 0.302 45.455 45.100 0.087 0.000 0.799 196 G HN 0.510 nan 8.290 nan 0.000 0.534 197 Q N -0.492 119.362 119.800 0.089 0.000 2.541 197 Q HA -0.044 4.300 4.340 0.007 0.000 0.215 197 Q C 1.850 177.910 176.000 0.101 0.000 0.977 197 Q CA 0.793 56.642 55.803 0.077 0.000 0.934 197 Q CB -0.016 28.759 28.738 0.062 0.000 0.988 197 Q HN 0.759 nan 8.270 nan 0.000 0.521 198 H N 0.591 119.689 119.070 0.045 0.000 2.316 198 H HA 0.127 4.687 4.556 0.007 0.000 0.314 198 H C 1.650 177.016 175.328 0.062 0.000 1.057 198 H CA 0.914 56.994 56.048 0.054 0.000 1.402 198 H CB 0.335 30.131 29.762 0.057 0.000 1.443 198 H HN -0.064 nan 8.280 nan 0.000 0.559 199 R N -0.091 120.466 120.500 0.094 0.000 2.303 199 R HA -0.088 4.256 4.340 0.007 0.000 0.225 199 R C 1.688 177.985 176.300 -0.005 0.000 1.114 199 R CA 1.317 57.437 56.100 0.033 0.000 1.007 199 R CB -0.150 30.215 30.300 0.110 0.000 0.861 199 R HN 0.392 nan 8.270 nan 0.000 0.471 200 T N 0.904 115.462 114.554 0.006 0.000 2.623 200 T HA -0.079 4.275 4.350 0.007 0.000 0.254 200 T C 1.529 176.236 174.700 0.012 0.000 1.075 200 T CA 0.859 62.970 62.100 0.018 0.000 1.177 200 T CB -0.011 68.875 68.868 0.031 0.000 0.869 200 T HN 0.192 nan 8.240 nan 0.000 0.403 201 K N 0.688 121.086 120.400 -0.003 0.000 2.360 201 K HA -0.001 4.323 4.320 0.007 0.000 0.201 201 K C 2.062 178.712 176.600 0.083 0.000 1.046 201 K CA 0.762 57.075 56.287 0.042 0.000 0.940 201 K CB -0.324 32.171 32.500 -0.008 0.000 0.748 201 K HN 0.405 nan 8.250 nan 0.000 0.465 202 I N 0.957 121.498 120.570 -0.048 0.000 2.277 202 I HA -0.216 3.958 4.170 0.007 0.000 0.243 202 I C 2.194 178.308 176.117 -0.006 0.000 1.094 202 I CA 0.902 62.171 61.300 -0.052 0.000 1.393 202 I CB -0.136 37.788 38.000 -0.127 0.000 1.078 202 I HN 0.118 nan 8.210 nan 0.000 0.417 203 E N 1.176 121.378 120.200 0.004 0.000 2.070 203 E HA -0.272 4.082 4.350 0.007 0.000 0.197 203 E C 1.948 178.565 176.600 0.029 0.000 1.004 203 E CA 1.520 57.928 56.400 0.013 0.000 0.805 203 E CB -0.426 29.288 29.700 0.023 0.000 0.744 203 E HN 0.580 nan 8.360 nan 0.000 0.451 204 E N 0.620 120.872 120.200 0.087 0.000 2.097 204 E HA -0.215 4.139 4.350 0.007 0.000 0.196 204 E C 2.189 178.790 176.600 0.000 0.000 1.000 204 E CA 0.976 57.468 56.400 0.154 0.000 0.804 204 E CB -0.227 29.666 29.700 0.322 0.000 0.740 204 E HN 0.065 nan 8.360 nan 0.000 0.454 205 L N 1.499 122.641 121.223 -0.136 0.000 1.961 205 L HA -0.174 4.170 4.340 0.007 0.000 0.210 205 L C 2.162 178.862 176.870 -0.284 0.000 1.072 205 L CA 1.780 56.230 54.840 -0.649 0.000 0.749 205 L CB -0.373 41.449 42.059 -0.395 0.000 0.889 205 L HN -0.099 nan 8.230 nan 0.000 0.432 206 R N -0.656 119.765 120.500 -0.132 0.000 2.154 206 R HA -0.243 4.101 4.340 0.007 0.000 0.248 206 R C 2.290 178.568 176.300 -0.038 0.000 1.155 206 R CA 1.728 57.787 56.100 -0.069 0.000 0.979 206 R CB -0.665 29.610 30.300 -0.041 0.000 0.869 206 R HN 0.603 nan 8.270 nan 0.000 0.452 207 Q N 0.409 120.193 119.800 -0.026 0.000 2.096 207 Q HA -0.183 4.161 4.340 0.007 0.000 0.197 207 Q C 1.810 177.828 176.000 0.030 0.000 0.964 207 Q CA 1.717 57.525 55.803 0.008 0.000 0.838 207 Q CB -0.143 28.613 28.738 0.030 0.000 0.906 207 Q HN 0.499 nan 8.270 nan 0.000 0.444 208 H N 0.608 119.622 119.070 -0.094 0.000 2.387 208 H HA -0.012 4.548 4.556 0.007 0.000 0.299 208 H C 1.920 177.328 175.328 0.133 0.000 1.090 208 H CA 1.729 57.764 56.048 -0.022 0.000 1.332 208 H CB -0.169 29.453 29.762 -0.233 0.000 1.386 208 H HN 0.211 nan 8.280 nan 0.000 0.516 209 L N -0.129 121.134 121.223 0.068 0.000 2.551 209 L HA -0.079 4.265 4.340 0.007 0.000 0.228 209 L C 1.954 178.900 176.870 0.127 0.000 1.153 209 L CA 0.129 55.026 54.840 0.095 0.000 0.851 209 L CB -0.166 41.894 42.059 0.002 0.000 0.959 209 L HN 0.319 nan 8.230 nan 0.000 0.451 210 L N -0.099 121.158 121.223 0.057 0.000 2.131 210 L HA -0.072 4.272 4.340 0.007 0.000 0.206 210 L C 2.333 179.192 176.870 -0.019 0.000 1.087 210 L CA 1.385 56.239 54.840 0.023 0.000 0.767 210 L CB -0.273 41.782 42.059 -0.005 0.000 0.917 210 L HN 0.012 nan 8.230 nan 0.000 0.441 211 R N -1.116 119.313 120.500 -0.118 0.000 2.397 211 R HA -0.145 4.199 4.340 0.007 0.000 0.213 211 R C 0.774 176.764 176.300 -0.518 0.000 1.102 211 R CA 0.928 56.796 56.100 -0.387 0.000 1.040 211 R CB -0.405 29.476 30.300 -0.699 0.000 0.844 211 R HN 0.500 nan 8.270 nan 0.000 0.478 212 W N -1.626 119.605 121.300 -0.115 0.000 2.304 212 W HA 0.325 4.989 4.660 0.007 0.000 0.326 212 W C 0.877 177.365 176.519 -0.051 0.000 0.920 212 W CA 0.344 57.639 57.345 -0.083 0.000 1.518 212 W CB 0.793 30.194 29.460 -0.098 0.000 1.112 212 W HN 0.310 nan 8.180 nan 0.000 0.528 213 G N 1.737 110.606 108.800 0.114 0.000 2.458 213 G HA2 -0.347 3.617 3.960 0.007 0.000 0.237 213 G HA3 -0.347 3.617 3.960 0.007 0.000 0.237 213 G C 0.427 175.379 174.900 0.088 0.000 1.113 213 G CA 0.205 45.352 45.100 0.078 0.000 0.655 213 G HN 0.089 nan 8.290 nan 0.000 0.513 214 L N 2.798 124.091 121.223 0.116 0.000 2.776 214 L HA 0.148 4.492 4.340 0.007 0.000 0.283 214 L C 1.245 178.152 176.870 0.062 0.000 1.194 214 L CA 1.092 55.984 54.840 0.088 0.000 0.947 214 L CB -0.296 41.803 42.059 0.066 0.000 1.255 214 L HN 0.568 nan 8.230 nan 0.000 0.481 215 T N -0.377 114.212 114.554 0.058 0.000 2.799 215 T HA 0.499 4.853 4.350 0.007 0.000 0.286 215 T C 0.172 174.888 174.700 0.027 0.000 0.973 215 T CA -0.854 61.269 62.100 0.038 0.000 1.035 215 T CB 1.498 70.389 68.868 0.039 0.000 0.932 215 T HN 0.623 nan 8.240 nan 0.000 0.469 216 T N 0.731 115.290 114.554 0.008 0.000 2.786 216 T HA 0.561 4.915 4.350 0.007 0.000 0.283 216 T C -2.889 171.802 174.700 -0.014 0.000 0.992 216 T CA -2.189 59.907 62.100 -0.008 0.000 0.954 216 T CB 0.683 69.536 68.868 -0.024 0.000 0.934 216 T HN 0.364 nan 8.240 nan 0.000 0.440 217 P HA 0.020 nan 4.420 nan 0.000 0.265 217 P C 0.019 177.301 177.300 -0.030 0.000 1.167 217 P CA 0.036 63.123 63.100 -0.021 0.000 0.760 217 P CB 0.356 32.039 31.700 -0.029 0.000 0.783 218 D N 2.356 122.742 120.400 -0.024 0.000 2.977 218 D HA -0.024 4.620 4.640 0.007 0.000 0.241 218 D C 0.851 177.123 176.300 -0.047 0.000 1.206 218 D CA 0.219 54.203 54.000 -0.028 0.000 0.902 218 D CB -0.080 40.712 40.800 -0.013 0.000 1.131 218 D HN 0.323 nan 8.370 nan 0.000 0.447 219 K N 0.206 120.564 120.400 -0.070 0.000 2.380 219 K HA 0.036 4.360 4.320 0.007 0.000 0.267 219 K C 0.508 176.995 176.600 -0.189 0.000 0.990 219 K CA -0.094 56.130 56.287 -0.105 0.000 0.946 219 K CB 1.888 34.322 32.500 -0.110 0.000 0.937 219 K HN -0.080 nan 8.250 nan 0.000 0.491 220 K N 0.151 120.419 120.400 -0.220 0.000 2.218 220 K HA 0.058 4.382 4.320 0.007 0.000 0.214 220 K C -0.334 175.559 176.600 -1.178 0.000 1.033 220 K CA 0.521 56.556 56.287 -0.419 0.000 0.949 220 K CB 0.279 32.787 32.500 0.014 0.000 0.993 220 K HN 0.888 nan 8.250 nan 0.000 0.464 221 H N -2.250 116.833 119.070 0.021 0.000 2.905 221 H HA 0.127 4.687 4.556 0.007 0.000 0.260 221 H C -1.359 173.982 175.328 0.022 0.000 1.403 221 H CA -0.716 55.344 56.048 0.019 0.000 1.290 221 H CB 0.600 30.381 29.762 0.032 0.000 1.840 221 H HN 0.052 nan 8.280 nan 0.000 0.466 222 Q N -0.084 119.806 119.800 0.150 0.000 1.983 222 Q HA 0.288 4.632 4.340 0.007 0.000 0.204 222 Q C -0.888 175.172 176.000 0.100 0.000 0.789 222 Q CA -0.457 55.405 55.803 0.099 0.000 1.007 222 Q CB 1.188 29.961 28.738 0.058 0.000 1.229 222 Q HN 0.443 nan 8.270 nan 0.000 0.431 223 K N 0.466 120.938 120.400 0.120 0.000 2.522 223 K HA 0.715 5.039 4.320 0.007 0.000 0.275 223 K C -1.128 175.592 176.600 0.200 0.000 1.006 223 K CA -0.900 55.463 56.287 0.127 0.000 0.890 223 K CB 1.574 34.104 32.500 0.050 0.000 1.475 223 K HN 0.093 nan 8.250 nan 0.000 0.441 224 E N -1.646 118.761 120.200 0.346 0.000 2.405 224 E HA 0.273 4.627 4.350 0.007 0.000 0.283 224 E C -2.988 173.852 176.600 0.401 0.000 1.140 224 E CA -2.020 54.684 56.400 0.507 0.000 0.904 224 E CB 0.389 30.238 29.700 0.248 0.000 1.209 224 E HN 0.242 nan 8.360 nan 0.000 0.428 225 P HA -0.043 nan 4.420 nan 0.000 0.260 225 P C -2.251 175.040 177.300 -0.014 0.000 1.147 225 P CA -0.011 62.917 63.100 -0.286 0.000 0.758 225 P CB -0.159 31.516 31.700 -0.042 0.000 0.744 226 P HA 0.194 nan 4.420 nan 0.000 0.293 226 P C -0.657 176.591 177.300 -0.086 0.000 1.313 226 P CA -0.405 62.413 63.100 -0.471 0.000 0.787 226 P CB 0.599 32.160 31.700 -0.231 0.000 0.910 227 F N 3.384 123.267 119.950 -0.112 0.000 2.502 227 F HA 0.097 4.628 4.527 0.007 0.000 0.361 227 F C 1.241 177.122 175.800 0.135 0.000 1.157 227 F CA -0.788 57.240 58.000 0.046 0.000 1.096 227 F CB 0.033 39.066 39.000 0.055 0.000 1.141 227 F HN 0.018 nan 8.300 nan 0.000 0.579 228 L N 4.366 125.789 121.223 0.334 0.000 2.433 228 L HA 0.092 4.436 4.340 0.007 0.000 0.284 228 L C -0.716 176.380 176.870 0.376 0.000 1.120 228 L CA 0.053 55.069 54.840 0.293 0.000 0.879 228 L CB -0.086 42.094 42.059 0.202 0.000 1.232 228 L HN 0.666 nan 8.230 nan 0.000 0.454 229 W N 6.800 128.215 121.300 0.192 0.000 2.781 229 W HA 0.435 5.099 4.660 0.007 0.000 0.333 229 W C -0.252 176.363 176.519 0.161 0.000 1.047 229 W CA -0.978 56.465 57.345 0.163 0.000 1.236 229 W CB 1.241 30.779 29.460 0.131 0.000 1.394 229 W HN 0.298 nan 8.180 nan 0.000 0.466 230 M N 5.798 125.055 119.600 -0.571 0.000 2.405 230 M HA -0.179 4.305 4.480 0.007 0.000 0.181 230 M C 1.179 177.212 176.300 -0.445 0.000 0.878 230 M CA 1.743 56.635 55.300 -0.681 0.000 0.537 230 M CB -2.313 29.530 32.600 -1.262 0.000 1.090 230 M HN 1.348 nan 8.290 nan 0.000 0.874 231 G N -0.993 107.680 108.800 -0.211 0.000 2.180 231 G HA2 -0.321 3.643 3.960 0.007 0.000 0.263 231 G HA3 -0.321 3.643 3.960 0.007 0.000 0.263 231 G C -0.028 174.940 174.900 0.114 0.000 0.989 231 G CA 1.039 46.112 45.100 -0.044 0.000 0.692 231 G HN 0.679 nan 8.290 nan 0.000 0.526 232 Y N -0.802 119.660 120.300 0.271 0.000 2.699 232 Y HA 0.687 5.241 4.550 0.007 0.000 0.326 232 Y C 0.756 176.808 175.900 0.254 0.000 1.141 232 Y CA -1.093 57.175 58.100 0.278 0.000 1.246 232 Y CB 1.321 39.939 38.460 0.264 0.000 1.426 232 Y HN 0.005 nan 8.280 nan 0.000 0.559 233 E N 1.897 122.373 120.200 0.461 0.000 2.373 233 E HA 0.325 4.679 4.350 0.007 0.000 0.251 233 E C -1.669 175.069 176.600 0.230 0.000 0.923 233 E CA -0.227 56.329 56.400 0.260 0.000 0.798 233 E CB 1.201 31.012 29.700 0.186 0.000 1.303 233 E HN 0.402 nan 8.360 nan 0.000 0.412 234 L N 2.800 124.122 121.223 0.164 0.000 2.379 234 L HA 0.555 4.899 4.340 0.007 0.000 0.269 234 L C 0.286 176.957 176.870 -0.332 0.000 1.084 234 L CA -0.660 54.268 54.840 0.147 0.000 0.802 234 L CB 0.846 43.083 42.059 0.296 0.000 1.175 234 L HN 0.406 nan 8.230 nan 0.000 0.448 235 H N 0.448 119.492 119.070 -0.043 0.000 2.985 235 H HA 0.226 4.786 4.556 0.007 0.000 0.360 235 H C -1.996 173.297 175.328 -0.059 0.000 1.221 235 H CA -1.600 54.291 56.048 -0.261 0.000 1.121 235 H CB 2.136 31.800 29.762 -0.164 0.000 1.854 235 H HN 0.239 nan 8.280 nan 0.000 0.551 236 P HA -0.137 nan 4.420 nan 0.000 0.221 236 P C 0.187 177.625 177.300 0.230 0.000 1.141 236 P CA 1.703 64.911 63.100 0.179 0.000 0.794 236 P CB 0.282 32.046 31.700 0.107 0.000 0.764 237 D N -2.778 117.658 120.400 0.060 0.000 3.285 237 D HA 0.065 4.709 4.640 0.007 0.000 0.314 237 D C -0.259 175.761 176.300 -0.467 0.000 1.601 237 D CA -0.271 53.649 54.000 -0.134 0.000 0.772 237 D CB -0.311 40.481 40.800 -0.014 0.000 1.312 237 D HN 0.229 nan 8.370 nan 0.000 0.550 238 K N -1.012 119.017 120.400 -0.619 0.000 2.703 238 K HA 0.504 4.828 4.320 0.007 0.000 0.285 238 K C -1.583 174.988 176.600 -0.048 0.000 1.014 238 K CA -1.046 55.011 56.287 -0.383 0.000 0.858 238 K CB 1.244 33.638 32.500 -0.177 0.000 1.467 238 K HN 0.094 nan 8.250 nan 0.000 0.383 239 W N 0.191 121.412 121.300 -0.132 0.000 2.961 239 W HA 0.809 5.473 4.660 0.007 0.000 0.368 239 W C -1.668 174.772 176.519 -0.130 0.000 1.213 239 W CA -0.685 56.639 57.345 -0.034 0.000 1.173 239 W CB 1.078 30.524 29.460 -0.024 0.000 1.487 239 W HN 0.965 nan 8.180 nan 0.000 0.585 240 T N -0.054 114.442 114.554 -0.097 0.000 2.669 240 T HA 0.333 4.687 4.350 0.007 0.000 0.305 240 T C -1.061 173.725 174.700 0.144 0.000 1.838 240 T CA -0.071 61.762 62.100 -0.445 0.000 0.978 240 T CB 0.545 68.976 68.868 -0.728 0.000 1.851 240 T HN 1.069 nan 8.240 nan 0.000 0.503 241 V N 1.242 121.213 119.914 0.095 0.000 3.003 241 V HA 0.558 4.682 4.120 0.007 0.000 0.305 241 V C 0.801 177.035 176.094 0.235 0.000 1.078 241 V CA -0.643 61.801 62.300 0.241 0.000 1.083 241 V CB 0.383 32.266 31.823 0.101 0.000 1.039 241 V HN 0.927 nan 8.190 nan 0.000 0.481 242 Q N 1.495 121.468 119.800 0.289 0.000 2.369 242 Q HA 0.134 4.478 4.340 0.007 0.000 0.295 242 Q C -2.218 173.896 176.000 0.190 0.000 1.075 242 Q CA -1.025 54.912 55.803 0.223 0.000 0.941 242 Q CB -0.272 28.592 28.738 0.210 0.000 1.260 242 Q HN 0.600 nan 8.270 nan 0.000 0.417 243 P HA -0.100 nan 4.420 nan 0.000 0.253 243 P C -0.751 176.613 177.300 0.107 0.000 1.159 243 P CA 0.757 63.929 63.100 0.122 0.000 0.779 243 P CB 0.134 31.891 31.700 0.094 0.000 0.745 244 I N 5.188 125.811 120.570 0.089 0.000 2.269 244 I HA 0.081 4.255 4.170 0.007 0.000 0.293 244 I C 0.461 176.579 176.117 0.001 0.000 1.106 244 I CA -0.336 60.985 61.300 0.036 0.000 1.248 244 I CB 0.801 38.762 38.000 -0.066 0.000 1.444 244 I HN 0.077 nan 8.210 nan 0.000 0.497 245 V N 8.609 128.539 119.914 0.026 0.000 2.353 245 V HA 0.272 4.396 4.120 0.007 0.000 0.264 245 V C 0.298 176.410 176.094 0.030 0.000 1.049 245 V CA -0.500 61.814 62.300 0.023 0.000 0.896 245 V CB 0.942 32.782 31.823 0.029 0.000 1.025 245 V HN 0.461 nan 8.190 nan 0.000 0.475 246 L N 9.383 130.622 121.223 0.026 0.000 2.500 246 L HA 0.268 4.612 4.340 0.007 0.000 0.272 246 L C -1.830 175.106 176.870 0.111 0.000 1.149 246 L CA -1.380 53.500 54.840 0.066 0.000 0.897 246 L CB 0.448 42.535 42.059 0.046 0.000 1.178 246 L HN 0.526 nan 8.230 nan 0.000 0.473 247 P HA -0.042 nan 4.420 nan 0.000 0.261 247 P C -0.185 177.174 177.300 0.098 0.000 1.203 247 P CA 0.054 63.215 63.100 0.101 0.000 0.767 247 P CB 0.361 32.122 31.700 0.103 0.000 0.785 248 E N 3.744 123.947 120.200 0.006 0.000 2.392 248 E HA 0.050 4.404 4.350 0.007 0.000 0.307 248 E C -0.044 176.468 176.600 -0.148 0.000 1.505 248 E CA 0.100 56.498 56.400 -0.004 0.000 1.716 248 E CB -0.114 29.587 29.700 0.002 0.000 1.450 248 E HN 0.429 nan 8.360 nan 0.000 0.484 249 K N 0.322 120.480 120.400 -0.403 0.000 2.106 249 K HA 0.124 4.448 4.320 0.007 0.000 0.246 249 K C 0.737 176.938 176.600 -0.664 0.000 0.987 249 K CA -0.520 55.397 56.287 -0.617 0.000 0.904 249 K CB 0.891 32.851 32.500 -0.899 0.000 1.071 249 K HN -0.031 nan 8.250 nan 0.000 0.453 250 D N -1.094 119.015 120.400 -0.484 0.000 2.379 250 D HA -0.054 4.590 4.640 0.007 0.000 0.218 250 D C 0.296 176.407 176.300 -0.315 0.000 1.006 250 D CA 0.207 54.037 54.000 -0.284 0.000 0.893 250 D CB 0.234 40.955 40.800 -0.132 0.000 1.019 250 D HN 0.182 nan 8.370 nan 0.000 0.503 251 S N -0.040 115.421 115.700 -0.398 0.000 2.520 251 S HA 0.432 4.906 4.470 0.007 0.000 0.324 251 S C -1.527 172.896 174.600 -0.296 0.000 1.069 251 S CA -0.865 57.198 58.200 -0.227 0.000 1.121 251 S CB -0.163 62.962 63.200 -0.125 0.000 0.971 251 S HN 0.168 nan 8.310 nan 0.000 0.463 252 W N 3.798 125.091 121.300 -0.011 0.000 2.335 252 W HA 0.432 5.096 4.660 0.007 0.000 0.307 252 W C 1.134 177.646 176.519 -0.011 0.000 1.117 252 W CA -0.676 56.662 57.345 -0.012 0.000 1.228 252 W CB 0.695 30.147 29.460 -0.012 0.000 1.240 252 W HN 0.639 nan 8.180 nan 0.000 0.468 253 T N -1.807 112.852 114.554 0.175 0.000 2.893 253 T HA 0.335 4.689 4.350 0.007 0.000 0.281 253 T C 0.959 175.721 174.700 0.103 0.000 1.027 253 T CA -0.625 61.536 62.100 0.103 0.000 0.953 253 T CB 0.569 69.466 68.868 0.048 0.000 1.434 253 T HN 0.149 nan 8.240 nan 0.000 0.597 254 V N 1.469 121.419 119.914 0.061 0.000 2.237 254 V HA -0.165 3.959 4.120 0.007 0.000 0.245 254 V C 2.752 178.875 176.094 0.049 0.000 1.046 254 V CA 2.232 64.559 62.300 0.046 0.000 1.007 254 V CB -1.283 30.556 31.823 0.027 0.000 0.638 254 V HN 0.832 nan 8.190 nan 0.000 0.445 255 N N -0.370 118.354 118.700 0.041 0.000 2.166 255 N HA -0.210 4.534 4.740 0.007 0.000 0.186 255 N C 1.708 177.257 175.510 0.065 0.000 1.019 255 N CA 1.138 54.209 53.050 0.036 0.000 0.856 255 N CB -0.147 38.351 38.487 0.018 0.000 0.993 255 N HN 0.474 nan 8.380 nan 0.000 0.426 256 D N 1.037 121.495 120.400 0.097 0.000 2.116 256 D HA -0.135 4.509 4.640 0.007 0.000 0.193 256 D C 1.786 178.236 176.300 0.251 0.000 0.998 256 D CA 1.077 55.182 54.000 0.175 0.000 0.836 256 D CB 0.079 41.009 40.800 0.217 0.000 0.951 256 D HN 0.306 nan 8.370 nan 0.000 0.449 257 I N -0.036 120.649 120.570 0.191 0.000 3.035 257 I HA -0.092 4.082 4.170 0.007 0.000 0.271 257 I C 2.426 178.566 176.117 0.038 0.000 1.190 257 I CA 0.139 61.493 61.300 0.089 0.000 1.472 257 I CB -0.066 37.936 38.000 0.003 0.000 1.116 257 I HN -0.045 nan 8.210 nan 0.000 0.443 258 Q N 1.611 121.436 119.800 0.042 0.000 2.224 258 Q HA -0.145 4.199 4.340 0.007 0.000 0.203 258 Q C 1.550 177.561 176.000 0.019 0.000 0.970 258 Q CA 1.281 57.096 55.803 0.020 0.000 0.865 258 Q CB 0.249 28.997 28.738 0.017 0.000 0.922 258 Q HN 0.343 nan 8.270 nan 0.000 0.445 259 K N -0.377 120.043 120.400 0.033 0.000 2.417 259 K HA 0.031 4.355 4.320 0.007 0.000 0.196 259 K C 0.898 177.520 176.600 0.037 0.000 1.023 259 K CA -0.082 56.218 56.287 0.023 0.000 1.122 259 K CB 0.501 33.014 32.500 0.022 0.000 0.850 259 K HN 0.111 nan 8.250 nan 0.000 0.521 260 L N -0.820 120.430 121.223 0.045 0.000 2.701 260 L HA 0.121 4.465 4.340 0.007 0.000 0.238 260 L C 1.186 178.061 176.870 0.009 0.000 1.106 260 L CA 0.546 55.408 54.840 0.038 0.000 0.898 260 L CB 0.727 42.810 42.059 0.041 0.000 1.188 260 L HN -0.175 nan 8.230 nan 0.000 0.508 261 V N -0.426 119.493 119.914 0.008 0.000 2.374 261 V HA 0.118 4.242 4.120 0.007 0.000 0.241 261 V C 2.317 178.430 176.094 0.031 0.000 1.034 261 V CA 1.518 63.822 62.300 0.007 0.000 1.037 261 V CB -1.016 30.807 31.823 0.001 0.000 0.682 261 V HN 0.451 nan 8.190 nan 0.000 0.463 262 G N -0.822 107.994 108.800 0.026 0.000 2.679 262 G HA2 -0.174 3.790 3.960 0.007 0.000 0.212 262 G HA3 -0.174 3.790 3.960 0.007 0.000 0.212 262 G C 1.466 176.400 174.900 0.056 0.000 1.137 262 G CA 0.545 45.666 45.100 0.034 0.000 0.787 262 G HN 0.458 nan 8.290 nan 0.000 0.534 263 K N -0.506 119.928 120.400 0.058 0.000 2.354 263 K HA 0.371 4.695 4.320 0.007 0.000 0.194 263 K C 1.836 178.517 176.600 0.134 0.000 1.038 263 K CA -0.211 56.130 56.287 0.089 0.000 1.052 263 K CB 0.102 32.628 32.500 0.043 0.000 0.861 263 K HN 0.257 nan 8.250 nan 0.000 0.535 264 L N 0.724 122.001 121.223 0.089 0.000 2.253 264 L HA -0.012 4.332 4.340 0.007 0.000 0.205 264 L C 1.469 178.395 176.870 0.093 0.000 1.078 264 L CA 0.360 55.233 54.840 0.055 0.000 0.805 264 L CB -0.068 41.995 42.059 0.006 0.000 0.963 264 L HN 0.175 nan 8.230 nan 0.000 0.459 265 N N -0.303 118.473 118.700 0.127 0.000 2.142 265 N HA -0.266 4.478 4.740 0.007 0.000 0.186 265 N C 1.532 177.177 175.510 0.225 0.000 1.023 265 N CA 1.351 54.491 53.050 0.150 0.000 0.852 265 N CB -0.391 38.187 38.487 0.150 0.000 0.998 265 N HN 0.495 nan 8.380 nan 0.000 0.424 266 W N 2.092 123.425 121.300 0.055 0.000 2.317 266 W HA -0.215 4.449 4.660 0.006 0.000 0.318 266 W C 2.085 178.688 176.519 0.140 0.000 1.227 266 W CA 1.862 59.254 57.345 0.078 0.000 1.269 266 W CB -0.119 29.355 29.460 0.023 0.000 1.155 266 W HN 0.082 nan 8.180 nan 0.000 0.484 267 A N 0.585 123.498 122.820 0.155 0.000 1.972 267 A HA -0.251 4.073 4.320 0.007 0.000 0.219 267 A C 1.972 179.643 177.584 0.145 0.000 1.169 267 A CA 2.430 54.519 52.037 0.086 0.000 0.635 267 A CB -1.310 17.656 19.000 -0.056 0.000 0.810 267 A HN 0.427 nan 8.150 nan 0.000 0.446 268 S N 0.659 116.415 115.700 0.094 0.000 2.442 268 S HA -0.250 4.224 4.470 0.007 0.000 0.236 268 S C 1.764 176.398 174.600 0.057 0.000 1.007 268 S CA 1.204 59.452 58.200 0.080 0.000 0.965 268 S CB -0.731 62.505 63.200 0.060 0.000 0.773 268 S HN 0.837 nan 8.310 nan 0.000 0.504 269 Q N -0.381 119.459 119.800 0.066 0.000 2.515 269 Q HA 0.220 4.564 4.340 0.007 0.000 0.212 269 Q C 1.407 177.476 176.000 0.115 0.000 0.970 269 Q CA 0.761 56.626 55.803 0.104 0.000 0.941 269 Q CB -0.227 28.621 28.738 0.183 0.000 0.998 269 Q HN 0.634 nan 8.270 nan 0.000 0.518 270 I N -2.006 118.568 120.570 0.007 0.000 5.007 270 I HA 0.165 4.339 4.170 0.007 0.000 0.323 270 I C -0.863 175.120 176.117 -0.224 0.000 1.195 270 I CA -0.445 60.737 61.300 -0.197 0.000 1.407 270 I CB 0.846 38.524 38.000 -0.537 0.000 1.544 270 I HN -0.010 nan 8.210 nan 0.000 0.505 271 Y N 4.302 124.529 120.300 -0.121 0.000 2.486 271 Y HA 0.431 4.985 4.550 0.007 0.000 0.348 271 Y C -2.126 173.733 175.900 -0.069 0.000 1.000 271 Y CA -2.489 55.556 58.100 -0.091 0.000 1.253 271 Y CB -0.297 38.121 38.460 -0.071 0.000 1.140 271 Y HN 0.064 nan 8.280 nan 0.000 0.526 272 P HA 0.170 nan 4.420 nan 0.000 0.271 272 P C 0.825 178.150 177.300 0.041 0.000 1.226 272 P CA 0.905 64.021 63.100 0.025 0.000 0.765 272 P CB 0.959 32.668 31.700 0.014 0.000 0.835 273 G N 3.043 111.860 108.800 0.028 0.000 2.259 273 G HA2 -0.207 3.757 3.960 0.007 0.000 0.217 273 G HA3 -0.207 3.757 3.960 0.007 0.000 0.217 273 G C 0.302 175.210 174.900 0.014 0.000 1.001 273 G CA -0.515 44.599 45.100 0.023 0.000 0.627 273 G HN 0.477 nan 8.290 nan 0.000 0.501 274 I N 1.628 122.209 120.570 0.019 0.000 2.948 274 I HA 0.121 4.295 4.170 0.007 0.000 0.303 274 I C 0.715 176.833 176.117 0.002 0.000 1.224 274 I CA 1.069 62.370 61.300 0.001 0.000 1.442 274 I CB 0.361 38.363 38.000 0.003 0.000 1.328 274 I HN 0.129 nan 8.210 nan 0.000 0.578 275 K N 4.668 125.059 120.400 -0.016 0.000 2.435 275 K HA 0.571 4.895 4.320 0.007 0.000 0.251 275 K C -0.353 176.230 176.600 -0.029 0.000 0.954 275 K CA -0.631 55.645 56.287 -0.017 0.000 0.820 275 K CB 2.793 35.274 32.500 -0.031 0.000 1.292 275 K HN 0.475 nan 8.250 nan 0.000 0.436 276 V N -1.018 118.881 119.914 -0.024 0.000 3.293 276 V HA 0.283 4.407 4.120 0.007 0.000 0.381 276 V C 0.817 176.889 176.094 -0.036 0.000 1.465 276 V CA -0.315 61.965 62.300 -0.034 0.000 1.331 276 V CB 0.540 32.354 31.823 -0.015 0.000 1.160 276 V HN 0.680 nan 8.190 nan 0.000 0.565 277 R N 1.245 121.722 120.500 -0.039 0.000 2.051 277 R HA 0.131 4.475 4.340 0.007 0.000 0.225 277 R C 2.119 178.391 176.300 -0.046 0.000 1.155 277 R CA 2.105 58.182 56.100 -0.038 0.000 0.945 277 R CB -0.263 30.015 30.300 -0.037 0.000 0.840 277 R HN 0.526 nan 8.270 nan 0.000 0.432 278 Q N 0.299 120.066 119.800 -0.056 0.000 2.508 278 Q HA -0.071 4.273 4.340 0.007 0.000 0.214 278 Q C 1.808 177.761 176.000 -0.078 0.000 0.979 278 Q CA 0.932 56.697 55.803 -0.063 0.000 0.911 278 Q CB 0.112 28.808 28.738 -0.069 0.000 0.969 278 Q HN 0.427 nan 8.270 nan 0.000 0.504 279 L N -0.819 120.354 121.223 -0.083 0.000 2.388 279 L HA 0.063 4.407 4.340 0.007 0.000 0.209 279 L C 1.908 178.737 176.870 -0.068 0.000 1.061 279 L CA 0.356 55.135 54.840 -0.101 0.000 0.834 279 L CB 0.120 42.103 42.059 -0.127 0.000 1.029 279 L HN -0.030 nan 8.230 nan 0.000 0.473 280 S N -0.551 115.120 115.700 -0.049 0.000 2.496 280 S HA -0.029 4.445 4.470 0.007 0.000 0.224 280 S C 1.726 176.310 174.600 -0.027 0.000 0.996 280 S CA 0.553 58.734 58.200 -0.032 0.000 0.927 280 S CB 0.040 63.226 63.200 -0.024 0.000 0.774 280 S HN 0.120 nan 8.310 nan 0.000 0.524 281 K N 1.430 121.811 120.400 -0.032 0.000 2.444 281 K HA 0.259 4.583 4.320 0.007 0.000 0.193 281 K C 0.911 177.496 176.600 -0.025 0.000 1.024 281 K CA 0.153 56.424 56.287 -0.026 0.000 1.077 281 K CB -0.131 32.352 32.500 -0.027 0.000 0.833 281 K HN 0.384 nan 8.250 nan 0.000 0.517 282 L N 0.524 121.730 121.223 -0.029 0.000 2.585 282 L HA 0.060 4.404 4.340 0.007 0.000 0.226 282 L C 0.892 177.755 176.870 -0.012 0.000 1.113 282 L CA 0.208 55.033 54.840 -0.025 0.000 0.876 282 L CB 0.130 42.165 42.059 -0.039 0.000 1.072 282 L HN 0.001 nan 8.230 nan 0.000 0.468 283 L N -3.365 117.852 121.223 -0.011 0.000 3.429 283 L HA 0.284 4.628 4.340 0.007 0.000 0.311 283 L C 1.863 178.731 176.870 -0.003 0.000 1.274 283 L CA -0.216 54.622 54.840 -0.003 0.000 1.037 283 L CB -0.323 41.737 42.059 0.002 0.000 1.433 283 L HN -0.103 nan 8.230 nan 0.000 0.614 284 R N 1.387 121.883 120.500 -0.007 0.000 2.120 284 R HA 0.153 4.497 4.340 0.007 0.000 0.234 284 R C 0.420 176.718 176.300 -0.002 0.000 1.123 284 R CA 1.386 57.483 56.100 -0.006 0.000 0.975 284 R CB -0.872 29.424 30.300 -0.008 0.000 0.866 284 R HN 0.443 nan 8.270 nan 0.000 0.446 285 G N 0.496 109.296 108.800 -0.002 0.000 2.739 285 G HA2 0.499 4.463 3.960 0.007 0.000 0.291 285 G HA3 0.499 4.463 3.960 0.007 0.000 0.291 285 G C -1.319 173.582 174.900 0.002 0.000 1.478 285 G CA -0.051 45.049 45.100 0.000 0.000 1.062 285 G HN 0.367 nan 8.290 nan 0.000 0.532 286 T N -0.821 113.735 114.554 0.003 0.000 3.486 286 T HA 0.440 4.794 4.350 0.007 0.000 0.375 286 T C -0.465 174.238 174.700 0.005 0.000 1.459 286 T CA -1.161 60.942 62.100 0.005 0.000 1.151 286 T CB 1.486 70.359 68.868 0.008 0.000 1.336 286 T HN 0.749 nan 8.240 nan 0.000 0.477 287 K N 2.482 122.885 120.400 0.005 0.000 2.276 287 K HA 0.628 4.952 4.320 0.007 0.000 0.259 287 K C 0.821 177.424 176.600 0.005 0.000 1.001 287 K CA 0.018 56.308 56.287 0.005 0.000 0.927 287 K CB 0.056 32.559 32.500 0.004 0.000 0.969 287 K HN 2.029 nan 8.250 nan 0.000 0.490 288 A N 0.529 123.351 122.820 0.004 0.000 6.702 288 A HA -0.216 4.108 4.320 0.007 0.000 0.279 288 A C 0.625 178.211 177.584 0.003 0.000 2.141 288 A CA 0.424 52.462 52.037 0.003 0.000 0.658 288 A CB -1.426 17.576 19.000 0.004 0.000 1.332 288 A HN 0.724 nan 8.150 nan 0.000 0.388 289 L N -0.290 120.934 121.223 0.002 0.000 2.202 289 L HA 0.171 4.515 4.340 0.007 0.000 0.205 289 L C 1.567 178.440 176.870 0.005 0.000 1.083 289 L CA 1.653 56.494 54.840 0.001 0.000 0.790 289 L CB -0.227 41.831 42.059 -0.002 0.000 0.942 289 L HN 1.179 nan 8.230 nan 0.000 0.452 290 T N -2.656 111.902 114.554 0.006 0.000 2.916 290 T HA 0.640 4.994 4.350 0.007 0.000 0.292 290 T C -0.750 173.958 174.700 0.013 0.000 1.055 290 T CA -0.663 61.444 62.100 0.012 0.000 1.009 290 T CB 3.077 71.949 68.868 0.007 0.000 1.118 290 T HN 0.122 nan 8.240 nan 0.000 0.497 291 E N 0.753 120.966 120.200 0.021 0.000 2.935 291 E HA 0.289 4.643 4.350 0.007 0.000 0.321 291 E C -1.204 175.417 176.600 0.035 0.000 1.070 291 E CA -0.914 55.499 56.400 0.022 0.000 0.882 291 E CB 1.650 31.361 29.700 0.018 0.000 1.224 291 E HN 0.834 nan 8.360 nan 0.000 0.445 292 V N 3.336 123.269 119.914 0.031 0.000 2.266 292 V HA 0.353 4.477 4.120 0.007 0.000 0.240 292 V C 0.320 176.444 176.094 0.050 0.000 1.225 292 V CA 0.011 62.338 62.300 0.045 0.000 1.237 292 V CB -1.199 30.641 31.823 0.027 0.000 1.343 292 V HN 0.415 nan 8.190 nan 0.000 0.496 293 I N 6.094 126.700 120.570 0.062 0.000 2.428 293 I HA 0.444 4.618 4.170 0.007 0.000 0.296 293 I C -1.667 174.487 176.117 0.061 0.000 0.985 293 I CA -2.167 59.163 61.300 0.049 0.000 1.260 293 I CB 1.866 39.887 38.000 0.035 0.000 1.389 293 I HN 0.384 nan 8.210 nan 0.000 0.484 294 P HA 0.156 nan 4.420 nan 0.000 0.271 294 P C -1.103 176.210 177.300 0.022 0.000 1.216 294 P CA -0.329 62.797 63.100 0.043 0.000 0.771 294 P CB 0.763 32.479 31.700 0.028 0.000 0.864 295 L N 3.594 124.828 121.223 0.018 0.000 2.281 295 L HA 0.225 4.569 4.340 0.007 0.000 0.285 295 L C 1.442 178.291 176.870 -0.035 0.000 1.074 295 L CA 0.095 54.911 54.840 -0.039 0.000 0.817 295 L CB -0.021 41.976 42.059 -0.103 0.000 1.168 295 L HN 0.447 nan 8.230 nan 0.000 0.434 296 T N -0.995 113.534 114.554 -0.042 0.000 2.939 296 T HA -0.020 4.334 4.350 0.007 0.000 0.319 296 T C 1.081 175.758 174.700 -0.039 0.000 1.082 296 T CA -0.546 61.533 62.100 -0.034 0.000 1.133 296 T CB 0.613 69.459 68.868 -0.037 0.000 1.019 296 T HN 0.569 nan 8.240 nan 0.000 0.548 297 E N 1.463 121.647 120.200 -0.027 0.000 2.396 297 E HA -0.141 4.213 4.350 0.007 0.000 0.200 297 E C 1.637 178.216 176.600 -0.035 0.000 1.023 297 E CA 1.103 57.487 56.400 -0.026 0.000 0.857 297 E CB -0.015 29.674 29.700 -0.017 0.000 0.775 297 E HN 0.776 nan 8.360 nan 0.000 0.525 298 E N 0.161 120.335 120.200 -0.042 0.000 2.190 298 E HA 0.055 4.409 4.350 0.007 0.000 0.191 298 E C 1.451 178.012 176.600 -0.065 0.000 0.978 298 E CA 0.795 57.166 56.400 -0.048 0.000 0.839 298 E CB -0.022 29.651 29.700 -0.044 0.000 0.787 298 E HN 0.162 nan 8.360 nan 0.000 0.473 299 A N 0.443 123.215 122.820 -0.079 0.000 2.265 299 A HA 0.055 4.379 4.320 0.007 0.000 0.213 299 A C 1.406 178.905 177.584 -0.141 0.000 1.255 299 A CA 0.590 52.557 52.037 -0.116 0.000 0.862 299 A CB -0.131 18.789 19.000 -0.134 0.000 0.852 299 A HN 0.005 nan 8.150 nan 0.000 0.484 300 E N -1.751 118.390 120.200 -0.099 0.000 2.474 300 E HA 0.163 4.517 4.350 0.007 0.000 0.215 300 E C 1.277 177.839 176.600 -0.063 0.000 0.867 300 E CA 0.069 56.417 56.400 -0.086 0.000 1.135 300 E CB 0.104 29.774 29.700 -0.051 0.000 1.147 300 E HN 0.344 nan 8.360 nan 0.000 0.534 301 L N 1.016 122.205 121.223 -0.056 0.000 2.529 301 L HA 0.214 4.558 4.340 0.007 0.000 0.223 301 L C 1.642 178.482 176.870 -0.049 0.000 1.113 301 L CA 1.292 56.106 54.840 -0.044 0.000 0.861 301 L CB -0.046 41.992 42.059 -0.036 0.000 1.012 301 L HN 0.222 nan 8.230 nan 0.000 0.461 302 E N -1.270 118.892 120.200 -0.064 0.000 2.166 302 E HA -0.140 4.214 4.350 0.007 0.000 0.192 302 E C 1.904 178.459 176.600 -0.075 0.000 0.967 302 E CA 0.504 56.865 56.400 -0.065 0.000 0.840 302 E CB -0.545 29.113 29.700 -0.069 0.000 0.795 302 E HN 0.300 nan 8.360 nan 0.000 0.470 303 L N 1.051 122.214 121.223 -0.101 0.000 2.376 303 L HA 0.139 4.483 4.340 0.007 0.000 0.219 303 L C 2.140 178.963 176.870 -0.078 0.000 1.133 303 L CA 1.466 56.234 54.840 -0.120 0.000 0.816 303 L CB -0.168 41.772 42.059 -0.199 0.000 0.933 303 L HN 0.297 nan 8.230 nan 0.000 0.449 304 A N -1.348 121.437 122.820 -0.058 0.000 2.030 304 A HA -0.010 4.314 4.320 0.007 0.000 0.215 304 A C 1.914 179.480 177.584 -0.030 0.000 1.164 304 A CA 0.633 52.650 52.037 -0.033 0.000 0.697 304 A CB -0.288 18.698 19.000 -0.025 0.000 0.827 304 A HN 0.513 nan 8.150 nan 0.000 0.457 305 E N -0.098 120.080 120.200 -0.037 0.000 2.445 305 E HA 0.047 4.401 4.350 0.007 0.000 0.189 305 E C 0.742 177.322 176.600 -0.034 0.000 1.069 305 E CA -0.105 56.277 56.400 -0.030 0.000 0.871 305 E CB -0.121 29.561 29.700 -0.030 0.000 0.991 305 E HN 0.693 nan 8.360 nan 0.000 0.481 306 N N 0.416 119.089 118.700 -0.045 0.000 2.439 306 N HA 0.046 4.790 4.740 0.007 0.000 0.176 306 N C 1.146 176.622 175.510 -0.056 0.000 1.029 306 N CA -0.001 53.012 53.050 -0.061 0.000 0.886 306 N CB 0.351 38.791 38.487 -0.079 0.000 1.057 306 N HN -0.038 nan 8.380 nan 0.000 0.437 307 R N 0.892 121.371 120.500 -0.035 0.000 2.328 307 R HA 0.028 4.372 4.340 0.007 0.000 0.206 307 R C 0.880 177.173 176.300 -0.011 0.000 0.990 307 R CA 0.464 56.551 56.100 -0.021 0.000 1.085 307 R CB 0.128 30.425 30.300 -0.005 0.000 0.998 307 R HN 0.353 nan 8.270 nan 0.000 0.484 308 E N -0.188 120.005 120.200 -0.011 0.000 2.571 308 E HA 0.084 4.438 4.350 0.007 0.000 0.222 308 E C 1.138 177.745 176.600 0.013 0.000 0.904 308 E CA -0.008 56.391 56.400 -0.001 0.000 1.157 308 E CB 0.677 30.372 29.700 -0.007 0.000 1.158 308 E HN 0.078 nan 8.360 nan 0.000 0.540 309 I N 0.666 121.243 120.570 0.012 0.000 3.616 309 I HA 0.071 4.245 4.170 0.007 0.000 0.296 309 I C 1.446 177.619 176.117 0.093 0.000 1.226 309 I CA 0.590 61.923 61.300 0.055 0.000 1.394 309 I CB 0.165 38.183 38.000 0.030 0.000 1.171 309 I HN 0.167 nan 8.210 nan 0.000 0.442 310 L N 0.373 121.569 121.223 -0.045 0.000 2.741 310 L HA 0.130 4.474 4.340 0.007 0.000 0.237 310 L C 1.979 178.843 176.870 -0.010 0.000 1.178 310 L CA 0.119 54.862 54.840 -0.162 0.000 0.973 310 L CB 0.101 41.992 42.059 -0.280 0.000 1.255 310 L HN 0.117 nan 8.230 nan 0.000 0.498 311 K N 0.487 120.910 120.400 0.038 0.000 2.056 311 K HA 0.048 4.372 4.320 0.007 0.000 0.205 311 K C 0.388 177.027 176.600 0.064 0.000 1.035 311 K CA 0.525 56.835 56.287 0.037 0.000 0.955 311 K CB 0.531 33.043 32.500 0.020 0.000 0.769 311 K HN 0.041 nan 8.250 nan 0.000 0.447 312 E N 2.699 122.943 120.200 0.073 0.000 2.044 312 E HA 0.182 4.536 4.350 0.007 0.000 0.282 312 E C -2.448 174.213 176.600 0.102 0.000 1.031 312 E CA -2.205 54.231 56.400 0.060 0.000 0.824 312 E CB 1.228 30.938 29.700 0.016 0.000 1.076 312 E HN 0.199 nan 8.360 nan 0.000 0.395 313 P HA -0.038 nan 4.420 nan 0.000 0.260 313 P C -0.395 176.896 177.300 -0.015 0.000 1.207 313 P CA 0.198 63.354 63.100 0.094 0.000 0.780 313 P CB 0.395 32.167 31.700 0.121 0.000 0.789 314 V N 4.867 124.618 119.914 -0.272 0.000 2.863 314 V HA 0.313 4.438 4.120 0.007 0.000 0.307 314 V C 0.206 176.079 176.094 -0.368 0.000 1.061 314 V CA -0.378 61.769 62.300 -0.255 0.000 1.024 314 V CB 0.982 32.598 31.823 -0.346 0.000 1.049 314 V HN 0.502 nan 8.190 nan 0.000 0.471 315 H N 0.200 119.029 119.070 -0.402 0.000 2.637 315 H HA 0.676 5.236 4.556 0.007 0.000 0.363 315 H C 0.325 175.342 175.328 -0.519 0.000 1.131 315 H CA 0.089 55.858 56.048 -0.466 0.000 1.183 315 H CB 1.787 31.344 29.762 -0.343 0.000 1.637 315 H HN 0.922 nan 8.280 nan 0.000 0.531 316 G N 1.265 109.598 108.800 -0.779 0.000 2.367 316 G HA2 0.503 4.467 3.960 0.007 0.000 0.314 316 G HA3 0.503 4.467 3.960 0.007 0.000 0.314 316 G C 0.079 174.737 174.900 -0.403 0.000 1.130 316 G CA -0.336 44.332 45.100 -0.720 0.000 0.864 316 G HN 0.591 nan 8.290 nan 0.000 0.486 317 V N 0.587 120.497 119.914 -0.007 0.000 3.653 317 V HA 0.657 4.781 4.120 0.007 0.000 0.281 317 V C -0.322 175.980 176.094 0.346 0.000 1.132 317 V CA -1.346 60.981 62.300 0.045 0.000 0.915 317 V CB 0.551 32.397 31.823 0.038 0.000 1.241 317 V HN 0.621 nan 8.190 nan 0.000 0.441 318 Y N -1.109 119.351 120.300 0.267 0.000 2.457 318 Y HA 0.502 5.056 4.550 0.007 0.000 0.333 318 Y C -0.489 175.561 175.900 0.251 0.000 1.119 318 Y CA -0.951 57.303 58.100 0.257 0.000 1.143 318 Y CB 1.824 40.382 38.460 0.164 0.000 1.230 318 Y HN 0.738 nan 8.280 nan 0.000 0.469 319 Y N 2.656 123.159 120.300 0.338 0.000 2.359 319 Y HA 0.096 4.650 4.550 0.007 0.000 0.330 319 Y C -0.449 175.521 175.900 0.117 0.000 1.143 319 Y CA -0.682 57.539 58.100 0.202 0.000 1.318 319 Y CB 0.595 39.247 38.460 0.320 0.000 1.234 319 Y HN 0.466 nan 8.280 nan 0.000 0.522 320 D N 8.245 128.295 120.400 -0.583 0.000 2.454 320 D HA 0.312 4.956 4.640 0.007 0.000 0.247 320 D C -2.301 173.474 176.300 -0.874 0.000 1.129 320 D CA -2.502 51.166 54.000 -0.554 0.000 0.877 320 D CB 1.904 42.566 40.800 -0.228 0.000 1.082 320 D HN 0.315 nan 8.370 nan 0.000 0.537 321 P HA -0.144 nan 4.420 nan 0.000 0.222 321 P C 1.189 178.360 177.300 -0.216 0.000 1.142 321 P CA 1.017 63.813 63.100 -0.507 0.000 0.788 321 P CB 0.260 31.834 31.700 -0.211 0.000 0.767 322 S N -2.500 113.079 115.700 -0.201 0.000 2.470 322 S HA 0.039 4.513 4.470 0.007 0.000 0.225 322 S C 0.921 175.462 174.600 -0.098 0.000 1.006 322 S CA 0.235 58.367 58.200 -0.112 0.000 0.934 322 S CB -0.443 62.702 63.200 -0.090 0.000 0.778 322 S HN 0.013 nan 8.310 nan 0.000 0.517 323 K N 2.159 122.483 120.400 -0.126 0.000 2.118 323 K HA 0.358 4.682 4.320 0.007 0.000 0.267 323 K C -0.778 175.772 176.600 -0.084 0.000 0.991 323 K CA -0.620 55.610 56.287 -0.094 0.000 0.916 323 K CB 0.501 32.947 32.500 -0.090 0.000 1.041 323 K HN 0.159 nan 8.250 nan 0.000 0.455 324 D N 1.225 121.574 120.400 -0.085 0.000 2.368 324 D HA 0.066 4.710 4.640 0.007 0.000 0.240 324 D C -0.395 175.807 176.300 -0.164 0.000 1.169 324 D CA -0.136 53.800 54.000 -0.107 0.000 0.906 324 D CB 0.737 41.469 40.800 -0.113 0.000 1.187 324 D HN 0.114 nan 8.370 nan 0.000 0.435 325 L N 2.340 123.430 121.223 -0.223 0.000 2.295 325 L HA 0.400 4.744 4.340 0.007 0.000 0.285 325 L C -0.903 175.696 176.870 -0.453 0.000 1.035 325 L CA -0.337 54.280 54.840 -0.373 0.000 0.806 325 L CB 1.132 42.933 42.059 -0.430 0.000 1.214 325 L HN 0.209 nan 8.230 nan 0.000 0.426 326 I N 4.183 124.387 120.570 -0.609 0.000 2.569 326 I HA 0.742 4.916 4.170 0.007 0.000 0.296 326 I C -0.457 175.214 176.117 -0.743 0.000 1.028 326 I CA -0.274 60.590 61.300 -0.726 0.000 1.082 326 I CB 2.113 39.519 38.000 -0.989 0.000 1.264 326 I HN 0.668 nan 8.210 nan 0.000 0.429 327 A N 4.848 127.312 122.820 -0.595 0.000 2.335 327 A HA 0.739 5.063 4.320 0.007 0.000 0.304 327 A C -0.772 176.760 177.584 -0.086 0.000 1.118 327 A CA -0.507 51.310 52.037 -0.365 0.000 0.757 327 A CB 0.961 19.622 19.000 -0.565 0.000 1.188 327 A HN 0.687 nan 8.150 nan 0.000 0.460 328 E N 2.590 122.852 120.200 0.103 0.000 2.183 328 E HA 0.679 5.033 4.350 0.007 0.000 0.271 328 E C -1.251 175.508 176.600 0.266 0.000 0.919 328 E CA -0.470 56.050 56.400 0.200 0.000 0.781 328 E CB 1.190 31.038 29.700 0.247 0.000 1.140 328 E HN 0.651 nan 8.360 nan 0.000 0.402 329 I N 2.874 123.590 120.570 0.243 0.000 2.603 329 I HA 0.331 4.505 4.170 0.007 0.000 0.300 329 I C -0.650 175.624 176.117 0.262 0.000 1.017 329 I CA -0.891 60.581 61.300 0.285 0.000 1.098 329 I CB 2.026 40.168 38.000 0.236 0.000 1.279 329 I HN 0.491 nan 8.210 nan 0.000 0.437 330 Q N 3.454 123.426 119.800 0.288 0.000 2.421 330 Q HA 0.438 4.782 4.340 0.007 0.000 0.280 330 Q C -1.006 175.055 176.000 0.102 0.000 1.085 330 Q CA -0.871 55.035 55.803 0.172 0.000 0.807 330 Q CB 2.667 31.464 28.738 0.098 0.000 1.405 330 Q HN 0.360 nan 8.270 nan 0.000 0.419 331 K N 1.032 121.344 120.400 -0.145 0.000 2.143 331 K HA 0.285 4.609 4.320 0.007 0.000 0.272 331 K C -0.214 176.139 176.600 -0.413 0.000 1.001 331 K CA 0.073 55.959 56.287 -0.668 0.000 0.915 331 K CB 0.731 32.843 32.500 -0.647 0.000 1.047 331 K HN 0.651 nan 8.250 nan 0.000 0.458 332 Q N 1.846 121.347 119.800 -0.498 0.000 2.140 332 Q HA 0.194 4.538 4.340 0.007 0.000 0.227 332 Q C -0.097 175.763 176.000 -0.234 0.000 0.798 332 Q CA 0.063 55.710 55.803 -0.261 0.000 0.987 332 Q CB 1.506 30.146 28.738 -0.163 0.000 1.161 332 Q HN 1.032 nan 8.270 nan 0.000 0.480 333 G N 1.300 109.911 108.800 -0.315 0.000 2.746 333 G HA2 -0.274 3.690 3.960 0.007 0.000 0.685 333 G HA3 -0.274 3.690 3.960 0.007 0.000 0.685 333 G C -0.260 174.551 174.900 -0.148 0.000 1.350 333 G CA -0.350 44.631 45.100 -0.198 0.000 0.837 333 G HN 0.232 nan 8.290 nan 0.000 0.564 334 Q N -1.913 117.833 119.800 -0.090 0.000 2.393 334 Q HA -0.076 4.268 4.340 0.007 0.000 0.235 334 Q C 2.100 178.087 176.000 -0.022 0.000 0.823 334 Q CA 3.210 58.983 55.803 -0.050 0.000 1.284 334 Q CB -1.710 26.998 28.738 -0.050 0.000 1.669 334 Q HN 2.840 nan 8.270 nan 0.000 0.597 335 G N -1.144 107.645 108.800 -0.018 0.000 2.142 335 G HA2 -0.294 3.670 3.960 0.007 0.000 0.225 335 G HA3 -0.294 3.670 3.960 0.007 0.000 0.225 335 G C -0.261 174.722 174.900 0.139 0.000 1.015 335 G CA 0.141 45.312 45.100 0.119 0.000 0.716 335 G HN 0.336 nan 8.290 nan 0.000 0.508 336 Q N -1.408 118.350 119.800 -0.070 0.000 2.306 336 Q HA 0.717 5.061 4.340 0.007 0.000 0.265 336 Q C -0.772 175.114 176.000 -0.191 0.000 1.022 336 Q CA -0.662 55.141 55.803 -0.001 0.000 0.853 336 Q CB 1.549 30.260 28.738 -0.045 0.000 1.327 336 Q HN 0.345 nan 8.270 nan 0.000 0.449 337 W N 0.233 121.599 121.300 0.111 0.000 3.127 337 W HA 0.467 5.131 4.660 0.006 0.000 0.330 337 W C -0.638 175.991 176.519 0.182 0.000 1.187 337 W CA -0.510 56.931 57.345 0.160 0.000 1.198 337 W CB 1.638 31.237 29.460 0.231 0.000 1.408 337 W HN 0.561 nan 8.180 nan 0.000 0.529 338 T N -0.713 114.065 114.554 0.375 0.000 2.906 338 T HA 0.857 5.211 4.350 0.007 0.000 0.295 338 T C -1.341 173.564 174.700 0.342 0.000 1.075 338 T CA -0.860 61.397 62.100 0.261 0.000 1.005 338 T CB 2.204 71.140 68.868 0.113 0.000 1.136 338 T HN 0.585 nan 8.240 nan 0.000 0.498 339 Y N -0.972 119.434 120.300 0.177 0.000 2.597 339 Y HA 0.810 5.364 4.550 0.006 0.000 0.340 339 Y C -1.584 174.405 175.900 0.147 0.000 1.097 339 Y CA -1.396 56.802 58.100 0.163 0.000 1.037 339 Y CB 1.455 40.011 38.460 0.160 0.000 1.305 339 Y HN 0.607 nan 8.280 nan 0.000 0.463 340 Q N 2.649 122.627 119.800 0.297 0.000 2.356 340 Q HA 0.671 5.015 4.340 0.007 0.000 0.270 340 Q C -1.360 174.827 176.000 0.312 0.000 1.058 340 Q CA -0.562 55.382 55.803 0.235 0.000 0.802 340 Q CB 3.049 31.917 28.738 0.216 0.000 1.303 340 Q HN 0.744 nan 8.270 nan 0.000 0.444 341 I N 3.655 124.381 120.570 0.260 0.000 2.378 341 I HA 0.559 4.733 4.170 0.007 0.000 0.291 341 I C -0.947 175.202 176.117 0.053 0.000 0.992 341 I CA -1.059 60.277 61.300 0.061 0.000 1.154 341 I CB 0.588 38.647 38.000 0.098 0.000 1.315 341 I HN 0.667 nan 8.210 nan 0.000 0.448 342 Y N 3.302 123.533 120.300 -0.116 0.000 2.689 342 Y HA 0.498 5.052 4.550 0.006 0.000 0.333 342 Y C -0.248 175.558 175.900 -0.157 0.000 1.190 342 Y CA -0.892 57.142 58.100 -0.109 0.000 1.063 342 Y CB 1.179 39.589 38.460 -0.083 0.000 1.294 342 Y HN 0.438 nan 8.280 nan 0.000 0.466 343 Q N -0.267 119.593 119.800 0.100 0.000 2.404 343 Q HA 0.271 4.615 4.340 0.007 0.000 0.262 343 Q C -0.752 175.326 176.000 0.130 0.000 0.846 343 Q CA 0.194 55.994 55.803 -0.006 0.000 0.978 343 Q CB 1.417 30.134 28.738 -0.034 0.000 1.156 343 Q HN 0.729 nan 8.270 nan 0.000 0.548 344 E N 0.684 120.999 120.200 0.192 0.000 2.293 344 E HA 0.307 4.661 4.350 0.007 0.000 0.270 344 E C -2.732 173.824 176.600 -0.074 0.000 0.879 344 E CA -2.534 53.909 56.400 0.071 0.000 0.756 344 E CB 1.924 31.629 29.700 0.009 0.000 1.208 344 E HN -0.213 nan 8.360 nan 0.000 0.428 345 P HA -0.112 nan 4.420 nan 0.000 0.259 345 P C -0.494 176.480 177.300 -0.544 0.000 1.155 345 P CA 1.045 63.709 63.100 -0.728 0.000 0.759 345 P CB -0.053 31.286 31.700 -0.601 0.000 0.753 346 F N -0.362 119.353 119.950 -0.392 0.000 2.890 346 F HA -0.286 4.245 4.527 0.006 0.000 0.346 346 F C 1.010 176.713 175.800 -0.161 0.000 0.660 346 F CA 0.757 58.610 58.000 -0.246 0.000 1.091 346 F CB -1.297 37.596 39.000 -0.179 0.000 1.535 346 F HN 0.271 nan 8.300 nan 0.000 0.314 347 K N 1.892 122.285 120.400 -0.011 0.000 2.535 347 K HA 0.236 4.560 4.320 0.007 0.000 0.242 347 K C -0.322 176.321 176.600 0.073 0.000 1.210 347 K CA -0.184 56.119 56.287 0.026 0.000 1.178 347 K CB -0.185 32.330 32.500 0.026 0.000 1.778 347 K HN 0.057 nan 8.250 nan 0.000 0.372 348 N N 2.523 121.261 118.700 0.062 0.000 2.452 348 N HA -0.023 4.721 4.740 0.007 0.000 0.266 348 N C 0.923 176.522 175.510 0.149 0.000 1.209 348 N CA 0.196 53.319 53.050 0.123 0.000 0.929 348 N CB 0.732 39.262 38.487 0.071 0.000 1.063 348 N HN 0.298 nan 8.380 nan 0.000 0.472 349 L N 1.554 122.923 121.223 0.242 0.000 2.109 349 L HA -0.055 4.289 4.340 0.007 0.000 0.207 349 L C 1.126 178.327 176.870 0.552 0.000 1.086 349 L CA 1.129 56.220 54.840 0.419 0.000 0.760 349 L CB -0.275 42.037 42.059 0.423 0.000 0.910 349 L HN 0.615 nan 8.230 nan 0.000 0.437 350 K N -0.654 119.992 120.400 0.410 0.000 2.615 350 K HA 0.483 4.807 4.320 0.007 0.000 0.291 350 K C -0.986 175.730 176.600 0.193 0.000 1.017 350 K CA -0.641 55.880 56.287 0.391 0.000 0.882 350 K CB 2.057 34.843 32.500 0.476 0.000 1.522 350 K HN -0.088 nan 8.250 nan 0.000 0.412 351 T N -2.186 112.405 114.554 0.062 0.000 2.838 351 T HA 0.892 5.246 4.350 0.007 0.000 0.292 351 T C -0.091 174.370 174.700 -0.397 0.000 1.113 351 T CA -0.309 61.689 62.100 -0.169 0.000 1.008 351 T CB 1.768 70.572 68.868 -0.107 0.000 1.259 351 T HN 1.130 nan 8.240 nan 0.000 0.520 352 G N 0.138 108.456 108.800 -0.803 0.000 2.441 352 G HA2 0.599 4.563 3.960 0.007 0.000 0.294 352 G HA3 0.599 4.563 3.960 0.007 0.000 0.294 352 G C -2.024 172.642 174.900 -0.389 0.000 1.393 352 G CA -0.867 43.845 45.100 -0.647 0.000 0.796 352 G HN 0.996 nan 8.290 nan 0.000 0.494 353 K N -1.613 118.811 120.400 0.040 0.000 2.400 353 K HA 0.811 5.135 4.320 0.007 0.000 0.246 353 K C -1.991 174.855 176.600 0.410 0.000 0.995 353 K CA -1.132 55.293 56.287 0.229 0.000 0.840 353 K CB 2.894 35.477 32.500 0.139 0.000 1.293 353 K HN 0.671 nan 8.250 nan 0.000 0.445 354 Y N 0.365 120.834 120.300 0.282 0.000 2.396 354 Y HA 0.562 5.116 4.550 0.006 0.000 0.332 354 Y C -1.804 174.244 175.900 0.247 0.000 1.034 354 Y CA -0.564 57.670 58.100 0.224 0.000 1.057 354 Y CB 2.049 40.599 38.460 0.150 0.000 1.220 354 Y HN 0.940 nan 8.280 nan 0.000 0.440 355 A N 6.594 129.052 122.820 -0.605 0.000 2.325 355 A HA 0.684 5.008 4.320 0.007 0.000 0.333 355 A C -0.480 176.653 177.584 -0.753 0.000 1.155 355 A CA -1.004 50.777 52.037 -0.426 0.000 0.814 355 A CB 0.886 19.768 19.000 -0.197 0.000 1.206 355 A HN 0.914 nan 8.150 nan 0.000 0.482 356 R N 1.838 122.172 120.500 -0.276 0.000 2.734 356 R HA 0.267 4.611 4.340 0.007 0.000 0.266 356 R C -0.307 175.927 176.300 -0.110 0.000 1.044 356 R CA 0.056 56.082 56.100 -0.123 0.000 1.128 356 R CB 0.195 30.534 30.300 0.065 0.000 1.010 356 R HN 0.751 nan 8.270 nan 0.000 0.461 357 M N 4.161 123.754 119.600 -0.011 0.000 2.217 357 M HA 0.157 4.641 4.480 0.007 0.000 0.354 357 M C 0.281 176.592 176.300 0.017 0.000 1.225 357 M CA 0.005 55.314 55.300 0.014 0.000 1.137 357 M CB 1.026 33.666 32.600 0.066 0.000 1.576 357 M HN 0.537 nan 8.290 nan 0.000 0.461 358 R N 1.906 122.410 120.500 0.007 0.000 2.446 358 R HA 0.489 4.833 4.340 0.007 0.000 0.314 358 R C -0.097 176.209 176.300 0.009 0.000 1.003 358 R CA -0.168 55.935 56.100 0.004 0.000 1.018 358 R CB -0.374 29.926 30.300 -0.001 0.000 0.945 358 R HN 0.819 nan 8.270 nan 0.000 0.419 359 G N 0.567 109.367 108.800 0.001 0.000 2.645 359 G HA2 0.467 4.431 3.960 0.007 0.000 0.292 359 G HA3 0.467 4.431 3.960 0.007 0.000 0.292 359 G C -0.162 174.692 174.900 -0.075 0.000 1.415 359 G CA -0.447 44.642 45.100 -0.018 0.000 0.785 359 G HN 0.509 nan 8.290 nan 0.000 0.483 360 A N -0.896 121.812 122.820 -0.187 0.000 1.874 360 A HA 0.326 4.650 4.320 0.007 0.000 0.214 360 A C 0.986 178.288 177.584 -0.470 0.000 1.189 360 A CA 1.109 52.898 52.037 -0.413 0.000 0.615 360 A CB -0.444 18.138 19.000 -0.696 0.000 0.830 360 A HN 0.627 nan 8.150 nan 0.000 0.443 361 H N -2.428 116.682 119.070 0.067 0.000 2.797 361 H HA 0.732 5.292 4.556 0.007 0.000 0.362 361 H C -0.705 174.681 175.328 0.096 0.000 1.183 361 H CA 0.111 56.204 56.048 0.075 0.000 1.197 361 H CB 1.360 31.168 29.762 0.077 0.000 1.835 361 H HN 0.227 nan 8.280 nan 0.000 0.567 362 T N 0.291 114.988 114.554 0.238 0.000 2.676 362 T HA 0.321 4.675 4.350 0.007 0.000 0.308 362 T C -1.757 173.038 174.700 0.158 0.000 1.740 362 T CA -0.896 61.312 62.100 0.181 0.000 0.982 362 T CB 1.422 70.374 68.868 0.140 0.000 1.724 362 T HN 1.007 nan 8.240 nan 0.000 0.497 363 N N 0.088 118.858 118.700 0.118 0.000 2.484 363 N HA 0.417 5.161 4.740 0.007 0.000 0.269 363 N C -0.052 175.490 175.510 0.054 0.000 1.237 363 N CA -0.600 52.500 53.050 0.083 0.000 0.838 363 N CB 0.928 39.441 38.487 0.043 0.000 1.593 363 N HN 0.376 nan 8.380 nan 0.000 0.485 364 D N 0.337 120.806 120.400 0.116 0.000 2.149 364 D HA -0.100 4.544 4.640 0.007 0.000 0.198 364 D C 1.630 177.933 176.300 0.005 0.000 0.990 364 D CA 1.270 55.408 54.000 0.231 0.000 0.839 364 D CB -0.088 40.898 40.800 0.310 0.000 0.948 364 D HN 0.383 nan 8.370 nan 0.000 0.460 365 V N 1.278 121.030 119.914 -0.270 0.000 2.295 365 V HA -0.254 3.870 4.120 0.007 0.000 0.246 365 V C 2.337 178.084 176.094 -0.577 0.000 1.049 365 V CA 1.624 63.584 62.300 -0.566 0.000 1.024 365 V CB -0.433 30.694 31.823 -1.160 0.000 0.648 365 V HN 0.180 nan 8.190 nan 0.000 0.447 366 K N -0.320 119.761 120.400 -0.531 0.000 2.097 366 K HA -0.229 4.095 4.320 0.007 0.000 0.206 366 K C 2.316 178.775 176.600 -0.236 0.000 1.049 366 K CA 1.593 57.714 56.287 -0.278 0.000 0.933 366 K CB -0.231 32.224 32.500 -0.075 0.000 0.717 366 K HN 0.525 nan 8.250 nan 0.000 0.442 367 Q N 0.520 120.190 119.800 -0.216 0.000 2.084 367 Q HA -0.165 4.179 4.340 0.007 0.000 0.202 367 Q C 2.163 177.694 176.000 -0.782 0.000 0.978 367 Q CA 1.074 56.706 55.803 -0.284 0.000 0.844 367 Q CB -0.101 28.643 28.738 0.010 0.000 0.898 367 Q HN 0.169 nan 8.270 nan 0.000 0.426 368 L N 0.326 121.007 121.223 -0.903 0.000 1.994 368 L HA -0.183 4.161 4.340 0.007 0.000 0.208 368 L C 2.136 178.542 176.870 -0.773 0.000 1.071 368 L CA 2.046 56.279 54.840 -1.011 0.000 0.745 368 L CB -0.952 40.709 42.059 -0.663 0.000 0.892 368 L HN 0.133 nan 8.230 nan 0.000 0.431 369 T N -0.464 113.741 114.554 -0.582 0.000 2.699 369 T HA -0.247 4.107 4.350 0.007 0.000 0.268 369 T C 1.724 176.134 174.700 -0.482 0.000 1.036 369 T CA 1.946 63.760 62.100 -0.476 0.000 1.147 369 T CB -0.274 68.472 68.868 -0.203 0.000 0.862 369 T HN 0.473 nan 8.240 nan 0.000 0.446 370 E N 0.712 120.625 120.200 -0.478 0.000 2.051 370 E HA -0.059 4.295 4.350 0.007 0.000 0.192 370 E C 2.603 178.673 176.600 -0.885 0.000 0.991 370 E CA 0.963 57.050 56.400 -0.522 0.000 0.799 370 E CB -0.253 29.244 29.700 -0.338 0.000 0.748 370 E HN 0.484 nan 8.360 nan 0.000 0.449 371 A N 0.870 122.977 122.820 -1.189 0.000 1.883 371 A HA -0.188 4.136 4.320 0.007 0.000 0.217 371 A C 2.507 179.673 177.584 -0.698 0.000 1.186 371 A CA 1.455 52.825 52.037 -1.112 0.000 0.624 371 A CB -0.837 17.653 19.000 -0.849 0.000 0.822 371 A HN 0.137 nan 8.150 nan 0.000 0.444 372 V N 0.587 120.078 119.914 -0.705 0.000 2.332 372 V HA -0.316 3.808 4.120 0.007 0.000 0.248 372 V C 2.745 178.539 176.094 -0.500 0.000 1.055 372 V CA 2.170 64.014 62.300 -0.760 0.000 1.038 372 V CB -0.872 30.319 31.823 -1.052 0.000 0.651 372 V HN 0.639 nan 8.190 nan 0.000 0.450 373 Q N 0.097 119.646 119.800 -0.420 0.000 2.124 373 Q HA -0.243 4.101 4.340 0.007 0.000 0.202 373 Q C 2.224 178.110 176.000 -0.190 0.000 0.977 373 Q CA 1.601 57.257 55.803 -0.245 0.000 0.850 373 Q CB -0.362 28.261 28.738 -0.191 0.000 0.901 373 Q HN 0.638 nan 8.270 nan 0.000 0.429 374 K N 1.015 121.256 120.400 -0.265 0.000 2.002 374 K HA -0.099 4.225 4.320 0.007 0.000 0.209 374 K C 2.165 178.669 176.600 -0.160 0.000 1.048 374 K CA 0.949 57.124 56.287 -0.187 0.000 0.930 374 K CB -0.107 32.257 32.500 -0.228 0.000 0.714 374 K HN 0.087 nan 8.250 nan 0.000 0.438 375 I N 0.635 121.059 120.570 -0.244 0.000 2.286 375 I HA -0.272 3.902 4.170 0.007 0.000 0.248 375 I C 2.150 178.249 176.117 -0.029 0.000 1.115 375 I CA 1.290 62.451 61.300 -0.231 0.000 1.392 375 I CB -0.340 37.486 38.000 -0.290 0.000 1.065 375 I HN 0.273 nan 8.210 nan 0.000 0.418 376 T N 0.006 114.587 114.554 0.045 0.000 2.674 376 T HA -0.173 4.181 4.350 0.007 0.000 0.265 376 T C 1.931 176.647 174.700 0.026 0.000 1.039 376 T CA 2.154 64.305 62.100 0.084 0.000 1.150 376 T CB -0.339 68.576 68.868 0.079 0.000 0.864 376 T HN 0.363 nan 8.240 nan 0.000 0.427 377 T N 1.479 116.028 114.554 -0.009 0.000 2.746 377 T HA -0.112 4.242 4.350 0.007 0.000 0.267 377 T C 1.938 176.620 174.700 -0.030 0.000 1.039 377 T CA 1.498 63.590 62.100 -0.013 0.000 1.142 377 T CB -0.264 68.593 68.868 -0.018 0.000 0.866 377 T HN 0.573 nan 8.240 nan 0.000 0.444 378 E N 0.735 120.910 120.200 -0.040 0.000 2.110 378 E HA -0.113 4.241 4.350 0.007 0.000 0.193 378 E C 2.209 178.737 176.600 -0.121 0.000 0.988 378 E CA 1.157 57.512 56.400 -0.074 0.000 0.804 378 E CB -0.065 29.610 29.700 -0.042 0.000 0.745 378 E HN 0.325 nan 8.360 nan 0.000 0.458 379 S N 0.477 116.175 115.700 -0.003 0.000 2.368 379 S HA -0.091 4.383 4.470 0.007 0.000 0.224 379 S C 1.835 176.467 174.600 0.053 0.000 1.029 379 S CA 0.764 59.050 58.200 0.144 0.000 0.988 379 S CB -0.093 63.241 63.200 0.223 0.000 0.838 379 S HN 0.305 nan 8.310 nan 0.000 0.462 380 I N 1.504 122.081 120.570 0.013 0.000 2.226 380 I HA -0.102 4.072 4.170 0.007 0.000 0.245 380 I C 2.300 178.380 176.117 -0.062 0.000 1.100 380 I CA 0.961 62.261 61.300 0.001 0.000 1.374 380 I CB -1.565 36.440 38.000 0.009 0.000 1.057 380 I HN 0.135 nan 8.210 nan 0.000 0.413 381 V N 1.294 121.145 119.914 -0.104 0.000 2.233 381 V HA -0.270 3.854 4.120 0.007 0.000 0.247 381 V C 2.522 178.458 176.094 -0.265 0.000 1.050 381 V CA 1.623 63.838 62.300 -0.143 0.000 1.010 381 V CB -0.429 31.313 31.823 -0.135 0.000 0.637 381 V HN 0.200 nan 8.190 nan 0.000 0.444 382 I N -1.492 118.782 120.570 -0.493 0.000 2.252 382 I HA -0.171 4.003 4.170 0.007 0.000 0.245 382 I C 2.018 177.577 176.117 -0.929 0.000 1.102 382 I CA 1.768 62.533 61.300 -0.893 0.000 1.385 382 I CB -0.995 35.971 38.000 -1.724 0.000 1.064 382 I HN 0.478 nan 8.210 nan 0.000 0.414 383 W N 0.150 121.299 121.300 -0.251 0.000 2.870 383 W HA 0.408 5.072 4.660 0.006 0.000 0.358 383 W C 1.415 177.816 176.519 -0.196 0.000 1.043 383 W CA 0.539 57.664 57.345 -0.365 0.000 1.692 383 W CB -0.259 28.816 29.460 -0.642 0.000 1.100 383 W HN 0.380 nan 8.180 nan 0.000 0.557 384 G N 2.492 111.309 108.800 0.029 0.000 2.155 384 G HA2 -0.324 3.640 3.960 0.007 0.000 0.257 384 G HA3 -0.324 3.640 3.960 0.007 0.000 0.257 384 G C 0.182 175.120 174.900 0.064 0.000 0.983 384 G CA 1.118 46.244 45.100 0.043 0.000 0.676 384 G HN 0.386 nan 8.290 nan 0.000 0.528 385 K N -1.627 118.822 120.400 0.082 0.000 2.555 385 K HA 0.686 5.010 4.320 0.007 0.000 0.279 385 K C -0.797 175.830 176.600 0.044 0.000 0.986 385 K CA -0.846 55.476 56.287 0.059 0.000 0.880 385 K CB 0.871 33.401 32.500 0.051 0.000 1.474 385 K HN -0.002 nan 8.250 nan 0.000 0.433 386 T N 3.443 118.008 114.554 0.019 0.000 2.817 386 T HA 0.328 4.682 4.350 0.007 0.000 0.293 386 T C -2.187 172.440 174.700 -0.120 0.000 0.964 386 T CA -0.976 61.119 62.100 -0.008 0.000 1.085 386 T CB 0.797 69.696 68.868 0.052 0.000 0.921 386 T HN 0.464 nan 8.240 nan 0.000 0.502 387 P HA 0.316 nan 4.420 nan 0.000 0.276 387 P C -0.682 176.283 177.300 -0.559 0.000 1.244 387 P CA -0.753 62.068 63.100 -0.465 0.000 0.801 387 P CB 1.080 32.404 31.700 -0.627 0.000 1.006 388 K N 1.243 121.380 120.400 -0.439 0.000 2.249 388 K HA 0.350 4.674 4.320 0.007 0.000 0.280 388 K C -0.238 176.113 176.600 -0.414 0.000 1.033 388 K CA -0.193 55.918 56.287 -0.294 0.000 0.946 388 K CB 0.261 32.650 32.500 -0.185 0.000 1.005 388 K HN 0.340 nan 8.250 nan 0.000 0.469 389 F N 1.620 121.524 119.950 -0.077 0.000 2.397 389 F HA 0.304 4.836 4.527 0.007 0.000 0.331 389 F C 0.569 176.383 175.800 0.025 0.000 1.090 389 F CA -0.539 57.427 58.000 -0.056 0.000 1.065 389 F CB 1.238 40.187 39.000 -0.086 0.000 1.184 389 F HN 0.171 nan 8.300 nan 0.000 0.499 390 K N 4.079 124.603 120.400 0.207 0.000 2.592 390 K HA 0.443 4.767 4.320 0.007 0.000 0.212 390 K C -1.306 175.408 176.600 0.189 0.000 1.013 390 K CA -0.207 56.180 56.287 0.166 0.000 1.034 390 K CB 0.850 33.398 32.500 0.079 0.000 1.292 390 K HN 0.479 nan 8.250 nan 0.000 0.521 391 L N 3.246 124.628 121.223 0.266 0.000 2.343 391 L HA 0.458 4.802 4.340 0.007 0.000 0.275 391 L C -1.805 175.230 176.870 0.274 0.000 1.056 391 L CA -2.183 52.771 54.840 0.190 0.000 0.804 391 L CB 1.131 43.170 42.059 -0.034 0.000 1.203 391 L HN 0.311 nan 8.230 nan 0.000 0.440 392 P HA 0.225 nan 4.420 nan 0.000 0.218 392 P C -0.659 176.856 177.300 0.358 0.000 1.793 392 P CA 0.354 63.638 63.100 0.307 0.000 0.941 392 P CB 0.228 32.052 31.700 0.206 0.000 1.919 393 I N -0.178 120.669 120.570 0.462 0.000 2.722 393 I HA 0.226 4.400 4.170 0.007 0.000 0.292 393 I C -0.796 175.402 176.117 0.137 0.000 1.267 393 I CA -0.843 60.578 61.300 0.202 0.000 1.036 393 I CB 2.633 40.649 38.000 0.028 0.000 1.281 393 I HN -0.166 nan 8.210 nan 0.000 0.423 394 Q N 5.748 125.407 119.800 -0.235 0.000 2.373 394 Q HA 0.196 4.540 4.340 0.007 0.000 0.255 394 Q C 0.607 176.673 176.000 0.110 0.000 0.980 394 Q CA -0.331 55.219 55.803 -0.422 0.000 0.882 394 Q CB 1.289 29.759 28.738 -0.446 0.000 1.249 394 Q HN 0.546 nan 8.270 nan 0.000 0.438 395 K N 2.145 122.623 120.400 0.130 0.000 2.044 395 K HA -0.196 4.128 4.320 0.007 0.000 0.210 395 K C 1.607 178.374 176.600 0.277 0.000 1.049 395 K CA 1.488 57.945 56.287 0.284 0.000 0.927 395 K CB 0.109 32.640 32.500 0.051 0.000 0.713 395 K HN 0.613 nan 8.250 nan 0.000 0.443 396 E N 0.007 120.271 120.200 0.106 0.000 2.085 396 E HA -0.146 4.208 4.350 0.007 0.000 0.194 396 E C 1.962 178.609 176.600 0.079 0.000 0.994 396 E CA 1.508 57.950 56.400 0.069 0.000 0.801 396 E CB -0.028 29.671 29.700 -0.002 0.000 0.743 396 E HN 0.309 nan 8.360 nan 0.000 0.453 397 T N 0.721 115.322 114.554 0.078 0.000 2.708 397 T HA -0.191 4.163 4.350 0.007 0.000 0.266 397 T C 1.251 176.055 174.700 0.174 0.000 1.037 397 T CA 1.144 63.284 62.100 0.067 0.000 1.146 397 T CB -0.386 68.493 68.868 0.017 0.000 0.865 397 T HN 0.451 nan 8.240 nan 0.000 0.435 398 W N 2.135 123.527 121.300 0.153 0.000 2.358 398 W HA -0.139 4.525 4.660 0.007 0.000 0.303 398 W C 2.148 178.921 176.519 0.424 0.000 1.208 398 W CA 1.600 59.105 57.345 0.268 0.000 1.274 398 W CB -0.191 29.453 29.460 0.307 0.000 1.138 398 W HN 0.406 nan 8.180 nan 0.000 0.515 399 E N -0.021 120.296 120.200 0.195 0.000 2.051 399 E HA -0.202 4.152 4.350 0.007 0.000 0.192 399 E C 2.088 178.429 176.600 -0.431 0.000 0.991 399 E CA 2.589 58.948 56.400 -0.069 0.000 0.799 399 E CB -0.493 29.256 29.700 0.082 0.000 0.748 399 E HN -0.037 nan 8.360 nan 0.000 0.449 400 T N 1.107 115.540 114.554 -0.201 0.000 2.684 400 T HA -0.217 4.137 4.350 0.007 0.000 0.267 400 T C 1.223 175.770 174.700 -0.255 0.000 1.036 400 T CA 1.445 63.418 62.100 -0.212 0.000 1.148 400 T CB -0.581 68.233 68.868 -0.090 0.000 0.863 400 T HN 0.463 nan 8.240 nan 0.000 0.436 401 W N 1.976 123.067 121.300 -0.349 0.000 2.332 401 W HA -0.168 4.495 4.660 0.005 0.000 0.321 401 W C 2.370 178.659 176.519 -0.385 0.000 1.219 401 W CA 1.714 58.844 57.345 -0.357 0.000 1.277 401 W CB -0.789 28.448 29.460 -0.371 0.000 1.161 401 W HN 0.531 nan 8.180 nan 0.000 0.476 402 W N 2.783 123.644 121.300 -0.732 0.000 2.402 402 W HA -0.159 4.506 4.660 0.007 0.000 0.286 402 W C 1.991 178.272 176.519 -0.397 0.000 1.221 402 W CA 2.293 59.222 57.345 -0.693 0.000 1.257 402 W CB -1.599 27.471 29.460 -0.651 0.000 1.120 402 W HN -0.008 nan 8.180 nan 0.000 0.551 403 T N -1.367 112.471 114.554 -1.194 0.000 2.995 403 T HA -0.117 4.237 4.350 0.007 0.000 0.269 403 T C 1.343 175.758 174.700 -0.476 0.000 1.091 403 T CA 1.297 62.796 62.100 -1.001 0.000 1.128 403 T CB -0.282 67.957 68.868 -1.048 0.000 0.891 403 T HN 0.034 nan 8.240 nan 0.000 0.492 404 E N -0.325 119.621 120.200 -0.424 0.000 2.489 404 E HA 0.199 4.553 4.350 0.007 0.000 0.204 404 E C -0.421 176.039 176.600 -0.233 0.000 1.006 404 E CA -0.314 55.924 56.400 -0.270 0.000 0.936 404 E CB 0.067 29.636 29.700 -0.218 0.000 1.002 404 E HN 0.575 nan 8.360 nan 0.000 0.488 405 Y N 2.416 122.365 120.300 -0.584 0.000 2.425 405 Y HA -0.080 4.473 4.550 0.006 0.000 0.331 405 Y C 1.378 177.082 175.900 -0.327 0.000 1.157 405 Y CA -0.942 56.766 58.100 -0.653 0.000 1.372 405 Y CB 0.371 38.153 38.460 -1.129 0.000 1.253 405 Y HN 0.107 nan 8.280 nan 0.000 0.536 406 W N 4.225 125.181 121.300 -0.573 0.000 2.392 406 W HA -0.046 4.618 4.660 0.007 0.000 0.279 406 W C -0.601 175.635 176.519 -0.472 0.000 1.225 406 W CA 0.360 57.438 57.345 -0.444 0.000 1.233 406 W CB -0.382 28.861 29.460 -0.362 0.000 1.122 406 W HN 0.513 nan 8.180 nan 0.000 0.561 407 Q N 0.624 119.385 119.800 -1.732 0.000 2.193 407 Q HA 0.548 4.892 4.340 0.007 0.000 0.246 407 Q C -0.312 175.399 176.000 -0.483 0.000 0.959 407 Q CA -0.555 54.495 55.803 -1.254 0.000 0.904 407 Q CB 1.744 29.634 28.738 -1.413 0.000 1.238 407 Q HN -0.020 nan 8.270 nan 0.000 0.469 408 A N 1.094 123.750 122.820 -0.273 0.000 2.366 408 A HA 0.479 4.803 4.320 0.007 0.000 0.272 408 A C -0.234 177.374 177.584 0.041 0.000 1.135 408 A CA 0.160 52.157 52.037 -0.066 0.000 0.804 408 A CB 0.799 19.762 19.000 -0.062 0.000 1.064 408 A HN 0.532 nan 8.150 nan 0.000 0.499 409 T N 1.246 115.894 114.554 0.157 0.000 2.868 409 T HA 0.602 4.956 4.350 0.007 0.000 0.306 409 T C -2.083 172.844 174.700 0.378 0.000 1.224 409 T CA -0.263 62.001 62.100 0.274 0.000 1.012 409 T CB 0.907 70.015 68.868 0.400 0.000 1.221 409 T HN 1.049 nan 8.240 nan 0.000 0.499 410 W N 4.350 125.740 121.300 0.149 0.000 3.464 410 W HA 0.645 5.309 4.660 0.007 0.000 0.292 410 W C -2.471 174.023 176.519 -0.041 0.000 1.262 410 W CA -0.795 56.606 57.345 0.093 0.000 1.202 410 W CB 1.019 30.449 29.460 -0.050 0.000 1.334 410 W HN 0.521 nan 8.180 nan 0.000 0.561 411 I N 6.338 126.378 120.570 -0.883 0.000 2.509 411 I HA 0.377 4.551 4.170 0.007 0.000 0.293 411 I C -1.725 173.414 176.117 -1.630 0.000 1.020 411 I CA -2.561 58.035 61.300 -1.174 0.000 1.088 411 I CB 1.524 38.613 38.000 -1.518 0.000 1.267 411 I HN 0.189 nan 8.210 nan 0.000 0.430 412 P HA 0.062 nan 4.420 nan 0.000 0.275 412 P C -0.130 177.008 177.300 -0.271 0.000 1.270 412 P CA -0.457 62.142 63.100 -0.836 0.000 0.791 412 P CB 0.644 32.238 31.700 -0.176 0.000 1.089 413 E N 0.558 120.732 120.200 -0.043 0.000 2.765 413 E HA -0.056 4.298 4.350 0.007 0.000 0.256 413 E C -0.642 176.062 176.600 0.173 0.000 0.935 413 E CA 0.420 56.843 56.400 0.039 0.000 0.954 413 E CB 0.021 29.735 29.700 0.023 0.000 0.908 413 E HN 0.344 nan 8.360 nan 0.000 0.500 414 W N 2.847 124.079 121.300 -0.114 0.000 3.005 414 W HA 0.550 5.214 4.660 0.007 0.000 0.343 414 W C -1.397 175.091 176.519 -0.052 0.000 1.243 414 W CA -0.882 56.420 57.345 -0.071 0.000 1.186 414 W CB 0.552 29.911 29.460 -0.168 0.000 1.453 414 W HN 0.401 nan 8.180 nan 0.000 0.575 415 E N 1.008 121.236 120.200 0.047 0.000 2.343 415 E HA 0.390 4.744 4.350 0.007 0.000 0.270 415 E C -1.525 175.212 176.600 0.229 0.000 0.895 415 E CA -1.030 55.308 56.400 -0.103 0.000 0.767 415 E CB 3.175 32.840 29.700 -0.059 0.000 1.248 415 E HN 0.243 nan 8.360 nan 0.000 0.440 416 F N 2.397 122.356 119.950 0.015 0.000 2.429 416 F HA 0.362 4.893 4.527 0.007 0.000 0.348 416 F C -0.740 175.126 175.800 0.111 0.000 1.109 416 F CA -0.493 57.617 58.000 0.182 0.000 1.232 416 F CB 0.895 39.972 39.000 0.128 0.000 1.157 416 F HN 0.136 nan 8.300 nan 0.000 0.564 417 V N 7.207 126.771 119.914 -0.584 0.000 2.482 417 V HA 0.280 4.404 4.120 0.007 0.000 0.295 417 V C -0.210 175.335 176.094 -0.915 0.000 1.026 417 V CA -0.815 61.109 62.300 -0.628 0.000 0.856 417 V CB 1.208 32.923 31.823 -0.180 0.000 1.001 417 V HN 0.855 nan 8.190 nan 0.000 0.424 418 N N 4.338 122.469 118.700 -0.949 0.000 2.938 418 N HA -0.007 4.737 4.740 0.007 0.000 0.286 418 N C 0.155 175.586 175.510 -0.131 0.000 1.316 418 N CA 0.494 53.262 53.050 -0.470 0.000 1.063 418 N CB -0.159 38.199 38.487 -0.216 0.000 1.388 418 N HN 0.783 nan 8.380 nan 0.000 0.545 419 T N 0.666 115.170 114.554 -0.083 0.000 2.947 419 T HA 0.424 4.778 4.350 0.007 0.000 0.337 419 T C -2.593 172.135 174.700 0.046 0.000 1.139 419 T CA -1.971 60.125 62.100 -0.006 0.000 0.992 419 T CB 0.811 69.676 68.868 -0.004 0.000 1.043 419 T HN 0.044 nan 8.240 nan 0.000 0.498 420 P HA 0.224 nan 4.420 nan 0.000 0.270 420 P C -2.399 174.925 177.300 0.040 0.000 1.227 420 P CA -0.977 62.162 63.100 0.066 0.000 0.788 420 P CB -0.102 31.634 31.700 0.060 0.000 0.926 421 P HA 0.177 nan 4.420 nan 0.000 0.281 421 P C -0.715 176.632 177.300 0.077 0.000 1.252 421 P CA 0.039 63.171 63.100 0.053 0.000 0.778 421 P CB 0.591 32.313 31.700 0.036 0.000 0.895 422 L N 2.911 124.197 121.223 0.104 0.000 2.397 422 L HA 0.217 4.561 4.340 0.007 0.000 0.271 422 L C 0.729 177.651 176.870 0.086 0.000 1.148 422 L CA -0.899 54.018 54.840 0.129 0.000 0.825 422 L CB 0.650 42.793 42.059 0.140 0.000 1.117 422 L HN 0.157 nan 8.230 nan 0.000 0.456 423 V N 3.615 123.591 119.914 0.103 0.000 2.555 423 V HA 0.252 4.376 4.120 0.007 0.000 0.286 423 V C 0.263 176.337 176.094 -0.035 0.000 1.044 423 V CA -0.076 62.274 62.300 0.084 0.000 1.026 423 V CB 1.068 32.968 31.823 0.128 0.000 0.981 423 V HN 0.902 nan 8.190 nan 0.000 0.480 424 K N 4.408 124.728 120.400 -0.133 0.000 2.507 424 K HA 0.680 5.004 4.320 0.007 0.000 0.284 424 K C -1.669 174.703 176.600 -0.380 0.000 1.038 424 K CA -1.101 55.010 56.287 -0.293 0.000 0.903 424 K CB 1.557 33.787 32.500 -0.450 0.000 1.531 424 K HN 0.344 nan 8.250 nan 0.000 0.430 425 L N 1.834 122.844 121.223 -0.356 0.000 2.276 425 L HA 0.308 4.652 4.340 0.007 0.000 0.286 425 L C 0.034 176.666 176.870 -0.396 0.000 1.061 425 L CA -0.673 54.008 54.840 -0.265 0.000 0.807 425 L CB 0.534 42.516 42.059 -0.130 0.000 1.177 425 L HN 0.717 nan 8.230 nan 0.000 0.429 426 W N 2.318 123.554 121.300 -0.108 0.000 2.523 426 W HA -0.002 4.663 4.660 0.007 0.000 0.278 426 W C 0.305 176.877 176.519 0.088 0.000 1.236 426 W CA 0.135 57.479 57.345 -0.001 0.000 1.306 426 W CB 0.165 29.665 29.460 0.067 0.000 1.101 426 W HN 0.479 nan 8.180 nan 0.000 0.577 427 Y N -2.379 118.051 120.300 0.218 0.000 2.655 427 Y HA 0.664 5.221 4.550 0.011 0.000 0.336 427 Y C -0.964 174.997 175.900 0.100 0.000 1.154 427 Y CA -2.476 55.707 58.100 0.138 0.000 1.055 427 Y CB 0.815 39.356 38.460 0.136 0.000 1.295 427 Y HN -0.169 nan 8.280 nan 0.000 0.465 428 Q N 2.042 122.026 119.800 0.307 0.000 2.406 428 Q HA 0.458 4.802 4.340 0.007 0.000 0.244 428 Q C -1.908 174.209 176.000 0.196 0.000 0.884 428 Q CA -0.465 55.449 55.803 0.185 0.000 0.813 428 Q CB 1.586 30.370 28.738 0.076 0.000 1.368 428 Q HN 0.847 nan 8.270 nan 0.000 0.439 429 L N 2.581 123.932 121.223 0.212 0.000 2.456 429 L HA 0.187 4.531 4.340 0.007 0.000 0.272 429 L C 0.793 177.745 176.870 0.136 0.000 1.189 429 L CA -0.173 54.761 54.840 0.157 0.000 0.846 429 L CB 0.236 42.373 42.059 0.131 0.000 1.111 429 L HN 0.499 nan 8.230 nan 0.000 0.475 430 E N 2.121 122.423 120.200 0.169 0.000 2.392 430 E HA 0.051 4.405 4.350 0.007 0.000 0.256 430 E C 0.330 177.072 176.600 0.238 0.000 1.145 430 E CA -0.033 56.470 56.400 0.172 0.000 0.929 430 E CB 0.877 30.678 29.700 0.170 0.000 0.998 430 E HN 0.453 nan 8.360 nan 0.000 0.442 431 K N 0.440 120.918 120.400 0.130 0.000 2.334 431 K HA 0.110 4.434 4.320 0.007 0.000 0.195 431 K C 0.298 176.936 176.600 0.063 0.000 1.045 431 K CA 0.369 56.732 56.287 0.127 0.000 1.004 431 K CB 0.610 33.134 32.500 0.040 0.000 0.837 431 K HN 0.293 nan 8.250 nan 0.000 0.510 432 E N 0.764 120.852 120.200 -0.187 0.000 2.359 432 E HA 0.309 4.663 4.350 0.007 0.000 0.266 432 E C -2.754 173.183 176.600 -1.105 0.000 0.920 432 E CA -2.516 53.558 56.400 -0.543 0.000 0.788 432 E CB 1.528 31.066 29.700 -0.269 0.000 1.279 432 E HN -0.153 nan 8.360 nan 0.000 0.438 433 P HA 0.123 nan 4.420 nan 0.000 0.269 433 P C -0.110 176.980 177.300 -0.350 0.000 1.209 433 P CA -0.143 62.429 63.100 -0.880 0.000 0.776 433 P CB 0.618 32.068 31.700 -0.418 0.000 0.876 434 I N 2.743 123.222 120.570 -0.152 0.000 2.352 434 I HA 0.119 4.293 4.170 0.007 0.000 0.290 434 I C 0.808 176.898 176.117 -0.045 0.000 1.036 434 I CA -0.734 60.525 61.300 -0.069 0.000 1.336 434 I CB 0.659 38.655 38.000 -0.007 0.000 1.407 434 I HN 0.062 nan 8.210 nan 0.000 0.497 435 V N 6.121 126.008 119.914 -0.046 0.000 2.715 435 V HA 0.369 4.493 4.120 0.007 0.000 0.299 435 V C 1.351 177.438 176.094 -0.012 0.000 1.054 435 V CA 1.151 63.434 62.300 -0.029 0.000 1.077 435 V CB 0.784 32.589 31.823 -0.029 0.000 0.972 435 V HN 1.129 nan 8.190 nan 0.000 0.484 436 G N 3.648 112.446 108.800 -0.003 0.000 2.234 436 G HA2 -0.181 3.783 3.960 0.007 0.000 0.260 436 G HA3 -0.181 3.783 3.960 0.007 0.000 0.260 436 G C 0.453 175.361 174.900 0.014 0.000 0.987 436 G CA 0.306 45.408 45.100 0.004 0.000 0.625 436 G HN 1.506 nan 8.290 nan 0.000 0.532 437 A N 0.171 123.003 122.820 0.019 0.000 2.316 437 A HA 0.666 4.990 4.320 0.007 0.000 0.284 437 A C 0.393 178.009 177.584 0.054 0.000 1.115 437 A CA 0.384 52.444 52.037 0.038 0.000 0.812 437 A CB 0.525 19.548 19.000 0.039 0.000 1.064 437 A HN 0.557 nan 8.150 nan 0.000 0.489 438 E N 0.647 120.898 120.200 0.086 0.000 2.384 438 E HA 0.201 4.555 4.350 0.007 0.000 0.266 438 E C -0.626 176.054 176.600 0.134 0.000 1.012 438 E CA 0.151 56.603 56.400 0.087 0.000 0.901 438 E CB 0.460 30.230 29.700 0.118 0.000 0.967 438 E HN 0.554 nan 8.360 nan 0.000 0.435 439 T N 5.049 119.626 114.554 0.039 0.000 2.738 439 T HA 0.264 4.618 4.350 0.007 0.000 0.298 439 T C -0.827 173.844 174.700 -0.049 0.000 0.962 439 T CA -0.304 61.797 62.100 0.001 0.000 0.972 439 T CB -0.091 68.739 68.868 -0.064 0.000 0.928 439 T HN 0.223 nan 8.240 nan 0.000 0.474 440 F N 3.237 123.072 119.950 -0.192 0.000 2.371 440 F HA 0.382 4.907 4.527 -0.004 0.000 0.363 440 F C -0.066 175.649 175.800 -0.142 0.000 1.122 440 F CA -1.210 56.700 58.000 -0.151 0.000 1.129 440 F CB 0.507 39.359 39.000 -0.246 0.000 1.173 440 F HN 0.521 nan 8.300 nan 0.000 0.489 441 Y N 3.466 123.842 120.300 0.127 0.000 2.383 441 Y HA 0.477 5.030 4.550 0.004 0.000 0.344 441 Y C 0.274 176.268 175.900 0.158 0.000 0.986 441 Y CA -0.859 57.300 58.100 0.098 0.000 1.175 441 Y CB 0.910 39.394 38.460 0.040 0.000 1.152 441 Y HN 0.395 nan 8.280 nan 0.000 0.511 442 V N 0.028 120.092 119.914 0.249 0.000 2.994 442 V HA 0.859 4.983 4.120 0.007 0.000 0.318 442 V C -0.950 175.227 176.094 0.139 0.000 1.085 442 V CA -0.496 61.939 62.300 0.225 0.000 0.998 442 V CB 2.264 34.208 31.823 0.202 0.000 1.063 442 V HN 0.634 nan 8.190 nan 0.000 0.447 443 D N -0.231 120.240 120.400 0.118 0.000 2.683 443 D HA 0.715 5.359 4.640 0.007 0.000 0.246 443 D C -0.565 175.774 176.300 0.065 0.000 1.238 443 D CA 0.585 54.629 54.000 0.072 0.000 0.759 443 D CB 2.022 42.849 40.800 0.044 0.000 1.349 443 D HN 1.226 nan 8.370 nan 0.000 0.426 444 G N -0.541 108.291 108.800 0.053 0.000 2.690 444 G HA2 0.921 4.885 3.960 0.007 0.000 0.291 444 G HA3 0.921 4.885 3.960 0.007 0.000 0.291 444 G C -1.657 173.266 174.900 0.038 0.000 1.403 444 G CA -0.180 44.949 45.100 0.048 0.000 0.864 444 G HN 0.750 nan 8.290 nan 0.000 0.480 445 A N -0.958 121.882 122.820 0.032 0.000 2.582 445 A HA 0.963 5.287 4.320 0.007 0.000 0.297 445 A C -0.512 177.085 177.584 0.022 0.000 1.059 445 A CA 0.256 52.311 52.037 0.029 0.000 0.705 445 A CB 1.070 20.091 19.000 0.035 0.000 1.279 445 A HN 2.396 nan 8.150 nan 0.000 0.404 446 A N 1.266 124.097 122.820 0.017 0.000 2.485 446 A HA 0.869 5.193 4.320 0.007 0.000 0.292 446 A C -0.654 176.936 177.584 0.010 0.000 1.147 446 A CA -0.704 51.340 52.037 0.011 0.000 0.750 446 A CB 1.246 20.249 19.000 0.005 0.000 1.331 446 A HN 0.916 nan 8.150 nan 0.000 0.419 447 N N 0.029 118.733 118.700 0.007 0.000 2.444 447 N HA 0.156 4.900 4.740 0.007 0.000 0.262 447 N C 0.729 176.241 175.510 0.002 0.000 0.974 447 N CA -0.440 52.613 53.050 0.005 0.000 0.933 447 N CB 0.995 39.484 38.487 0.005 0.000 1.137 447 N HN 0.669 nan 8.380 nan 0.000 0.498 448 R N 2.592 123.093 120.500 0.002 0.000 2.119 448 R HA -0.225 4.119 4.340 0.007 0.000 0.246 448 R C 0.777 177.076 176.300 -0.001 0.000 1.146 448 R CA 1.859 57.958 56.100 -0.001 0.000 0.962 448 R CB -0.027 30.272 30.300 -0.000 0.000 0.863 448 R HN 0.586 nan 8.270 nan 0.000 0.442 449 E N -0.010 120.190 120.200 0.000 0.000 2.030 449 E HA -0.088 4.266 4.350 0.007 0.000 0.189 449 E C 2.185 178.785 176.600 0.000 0.000 0.974 449 E CA 1.727 58.127 56.400 0.000 0.000 0.807 449 E CB -0.520 29.180 29.700 0.000 0.000 0.771 449 E HN 0.442 nan 8.360 nan 0.000 0.451 450 T N -1.463 113.091 114.554 0.001 0.000 2.995 450 T HA -0.048 4.306 4.350 0.007 0.000 0.269 450 T C 0.675 175.377 174.700 0.002 0.000 1.091 450 T CA 0.959 63.060 62.100 0.002 0.000 1.128 450 T CB -0.126 68.744 68.868 0.002 0.000 0.891 450 T HN -0.026 nan 8.240 nan 0.000 0.492 451 K N -0.084 120.317 120.400 0.002 0.000 3.341 451 K HA -0.071 4.253 4.320 0.007 0.000 0.305 451 K C -0.479 176.124 176.600 0.004 0.000 1.270 451 K CA 0.481 56.769 56.287 0.002 0.000 0.897 451 K CB -2.503 29.998 32.500 0.001 0.000 1.264 451 K HN 0.603 nan 8.250 nan 0.000 0.468 452 L N -0.380 120.846 121.223 0.004 0.000 2.325 452 L HA 0.713 5.057 4.340 0.007 0.000 0.279 452 L C 1.033 177.908 176.870 0.007 0.000 1.054 452 L CA -0.105 54.738 54.840 0.006 0.000 0.804 452 L CB 1.776 43.838 42.059 0.005 0.000 1.200 452 L HN 0.243 nan 8.230 nan 0.000 0.436 453 G N 1.876 110.682 108.800 0.009 0.000 2.645 453 G HA2 0.601 4.565 3.960 0.007 0.000 0.292 453 G HA3 0.601 4.565 3.960 0.007 0.000 0.292 453 G C -1.826 173.081 174.900 0.013 0.000 1.415 453 G CA -0.621 44.486 45.100 0.012 0.000 0.785 453 G HN 0.440 nan 8.290 nan 0.000 0.483 454 K N -0.932 119.477 120.400 0.014 0.000 2.477 454 K HA 0.785 5.109 4.320 0.007 0.000 0.255 454 K C -0.924 175.688 176.600 0.019 0.000 0.952 454 K CA -0.764 55.530 56.287 0.011 0.000 0.826 454 K CB 2.790 35.291 32.500 0.002 0.000 1.331 454 K HN 0.856 nan 8.250 nan 0.000 0.437 455 A N 0.653 123.484 122.820 0.017 0.000 2.475 455 A HA 0.943 5.266 4.320 0.007 0.000 0.301 455 A C -0.689 176.895 177.584 0.001 0.000 1.059 455 A CA -0.304 51.752 52.037 0.033 0.000 0.710 455 A CB 2.021 21.057 19.000 0.060 0.000 1.288 455 A HN 0.810 nan 8.150 nan 0.000 0.408 456 G N -0.598 108.212 108.800 0.015 0.000 2.340 456 G HA2 0.675 4.639 3.960 0.007 0.000 0.299 456 G HA3 0.675 4.639 3.960 0.007 0.000 0.299 456 G C -1.554 173.377 174.900 0.053 0.000 1.291 456 G CA 0.286 45.339 45.100 -0.078 0.000 0.841 456 G HN 2.182 nan 8.290 nan 0.000 0.500 457 Y N -2.093 118.266 120.300 0.100 0.000 2.656 457 Y HA 0.791 5.333 4.550 -0.013 0.000 0.334 457 Y C -0.842 175.100 175.900 0.069 0.000 1.179 457 Y CA -1.488 56.690 58.100 0.130 0.000 1.050 457 Y CB 1.219 39.833 38.460 0.256 0.000 1.308 457 Y HN 1.447 nan 8.280 nan 0.000 0.456 458 V N -0.385 119.755 119.914 0.377 0.000 2.760 458 V HA 0.919 5.043 4.120 0.007 0.000 0.309 458 V C -0.379 175.797 176.094 0.137 0.000 1.077 458 V CA -0.046 62.377 62.300 0.204 0.000 0.910 458 V CB 0.971 32.835 31.823 0.069 0.000 1.008 458 V HN 1.442 nan 8.190 nan 0.000 0.424 459 T N 0.700 115.225 114.554 -0.048 0.000 2.938 459 T HA 0.410 4.764 4.350 0.007 0.000 0.285 459 T C 0.960 175.630 174.700 -0.051 0.000 1.028 459 T CA 0.048 62.041 62.100 -0.179 0.000 1.005 459 T CB 1.521 69.997 68.868 -0.653 0.000 1.157 459 T HN 1.021 nan 8.240 nan 0.000 0.550 460 N N 0.274 118.964 118.700 -0.015 0.000 2.309 460 N HA -0.086 4.658 4.740 0.007 0.000 0.182 460 N C 1.378 176.872 175.510 -0.028 0.000 1.018 460 N CA 0.564 53.625 53.050 0.018 0.000 0.876 460 N CB -0.300 38.219 38.487 0.052 0.000 0.972 460 N HN 0.610 nan 8.380 nan 0.000 0.434 461 K N -0.869 119.491 120.400 -0.068 0.000 2.487 461 K HA 0.179 4.503 4.320 0.007 0.000 0.192 461 K C 0.855 177.425 176.600 -0.050 0.000 1.027 461 K CA 0.459 56.713 56.287 -0.055 0.000 1.054 461 K CB 0.271 32.733 32.500 -0.063 0.000 0.824 461 K HN 0.449 nan 8.250 nan 0.000 0.510 462 G N 1.824 110.591 108.800 -0.056 0.000 2.194 462 G HA2 -0.305 3.659 3.960 0.007 0.000 0.236 462 G HA3 -0.305 3.659 3.960 0.007 0.000 0.236 462 G C 0.073 174.957 174.900 -0.027 0.000 0.987 462 G CA -0.170 44.909 45.100 -0.036 0.000 0.635 462 G HN 0.328 nan 8.290 nan 0.000 0.520 463 R N 0.924 121.392 120.500 -0.054 0.000 2.623 463 R HA 0.466 4.810 4.340 0.007 0.000 0.271 463 R C -0.032 176.330 176.300 0.103 0.000 1.043 463 R CA 0.708 56.812 56.100 0.006 0.000 1.083 463 R CB 0.155 30.410 30.300 -0.075 0.000 0.974 463 R HN 0.481 nan 8.270 nan 0.000 0.436 464 Q N 2.107 121.994 119.800 0.145 0.000 2.418 464 Q HA 0.388 4.732 4.340 0.007 0.000 0.282 464 Q C -1.633 174.268 176.000 -0.164 0.000 1.044 464 Q CA -0.930 54.897 55.803 0.040 0.000 0.813 464 Q CB 2.823 31.552 28.738 -0.015 0.000 1.428 464 Q HN 0.547 nan 8.270 nan 0.000 0.402 465 K N 0.679 120.787 120.400 -0.487 0.000 2.598 465 K HA 0.604 4.928 4.320 0.007 0.000 0.271 465 K C -2.100 174.253 176.600 -0.412 0.000 0.947 465 K CA -0.488 55.499 56.287 -0.500 0.000 0.854 465 K CB 2.003 34.088 32.500 -0.692 0.000 1.401 465 K HN 0.379 nan 8.250 nan 0.000 0.415 466 V N 2.711 122.491 119.914 -0.224 0.000 2.752 466 V HA 0.405 4.529 4.120 0.007 0.000 0.302 466 V C -1.118 174.924 176.094 -0.087 0.000 1.133 466 V CA -0.913 61.305 62.300 -0.136 0.000 0.919 466 V CB 1.822 33.592 31.823 -0.089 0.000 1.026 466 V HN 0.526 nan 8.190 nan 0.000 0.429 467 V N 6.389 126.268 119.914 -0.058 0.000 2.540 467 V HA 0.534 4.658 4.120 0.007 0.000 0.302 467 V C -2.467 173.621 176.094 -0.010 0.000 1.035 467 V CA -2.041 60.242 62.300 -0.027 0.000 0.873 467 V CB 2.552 34.368 31.823 -0.012 0.000 0.992 467 V HN 0.727 nan 8.190 nan 0.000 0.428 468 P HA 0.504 nan 4.420 nan 0.000 0.279 468 P C -1.136 176.170 177.300 0.009 0.000 1.239 468 P CA -0.232 62.868 63.100 0.001 0.000 0.789 468 P CB 0.728 32.428 31.700 -0.001 0.000 0.933 469 L N 1.618 122.848 121.223 0.012 0.000 2.388 469 L HA 0.649 4.993 4.340 0.007 0.000 0.264 469 L C 0.076 176.953 176.870 0.013 0.000 0.998 469 L CA -0.675 54.175 54.840 0.017 0.000 0.817 469 L CB 2.546 44.620 42.059 0.024 0.000 1.338 469 L HN 0.345 nan 8.230 nan 0.000 0.414 470 T N -1.696 112.866 114.554 0.013 0.000 2.863 470 T HA 0.431 4.785 4.350 0.007 0.000 0.285 470 T C 0.023 174.729 174.700 0.010 0.000 1.009 470 T CA -0.683 61.423 62.100 0.010 0.000 0.989 470 T CB 1.583 70.457 68.868 0.009 0.000 1.004 470 T HN 0.659 nan 8.240 nan 0.000 0.455 471 N N 0.125 118.829 118.700 0.007 0.000 2.771 471 N HA -0.175 4.569 4.740 0.007 0.000 0.249 471 N C -0.539 174.975 175.510 0.006 0.000 1.069 471 N CA 1.358 54.411 53.050 0.006 0.000 0.688 471 N CB -1.259 37.231 38.487 0.006 0.000 0.928 471 N HN 1.035 nan 8.380 nan 0.000 0.551 472 T N -1.205 113.353 114.554 0.006 0.000 2.742 472 T HA 0.845 5.199 4.350 0.007 0.000 0.282 472 T C -0.200 174.498 174.700 -0.003 0.000 1.025 472 T CA 0.358 62.461 62.100 0.005 0.000 1.020 472 T CB 1.255 70.131 68.868 0.013 0.000 1.317 472 T HN 0.467 nan 8.240 nan 0.000 0.538 473 T N -0.539 114.010 114.554 -0.009 0.000 2.831 473 T HA 0.466 4.820 4.350 0.007 0.000 0.287 473 T C 0.870 175.554 174.700 -0.026 0.000 1.070 473 T CA -0.873 61.212 62.100 -0.025 0.000 1.010 473 T CB 1.091 69.930 68.868 -0.049 0.000 1.264 473 T HN 0.457 nan 8.240 nan 0.000 0.532 474 N N 0.173 118.849 118.700 -0.039 0.000 2.120 474 N HA -0.113 4.631 4.740 0.007 0.000 0.188 474 N C 1.867 177.348 175.510 -0.048 0.000 1.024 474 N CA 1.333 54.366 53.050 -0.029 0.000 0.852 474 N CB -0.204 38.268 38.487 -0.025 0.000 1.003 474 N HN 0.618 nan 8.380 nan 0.000 0.424 475 Q N 0.829 120.541 119.800 -0.146 0.000 2.084 475 Q HA -0.058 4.286 4.340 0.007 0.000 0.202 475 Q C 1.848 177.837 176.000 -0.018 0.000 0.978 475 Q CA 1.088 56.739 55.803 -0.254 0.000 0.844 475 Q CB 0.035 28.322 28.738 -0.752 0.000 0.898 475 Q HN 0.358 nan 8.270 nan 0.000 0.426 476 K N -0.003 120.392 120.400 -0.009 0.000 2.057 476 K HA -0.100 4.224 4.320 0.007 0.000 0.206 476 K C 2.368 179.007 176.600 0.065 0.000 1.050 476 K CA 1.718 58.035 56.287 0.050 0.000 0.935 476 K CB -0.258 32.258 32.500 0.027 0.000 0.715 476 K HN 0.344 nan 8.250 nan 0.000 0.439 477 T N -0.523 114.059 114.554 0.048 0.000 2.833 477 T HA -0.123 4.231 4.350 0.007 0.000 0.269 477 T C 1.701 176.450 174.700 0.081 0.000 1.054 477 T CA 1.090 63.225 62.100 0.059 0.000 1.135 477 T CB -0.163 68.730 68.868 0.041 0.000 0.869 477 T HN 0.259 nan 8.240 nan 0.000 0.466 478 E N 0.992 121.248 120.200 0.092 0.000 2.106 478 E HA 0.018 4.372 4.350 0.007 0.000 0.192 478 E C 2.238 178.918 176.600 0.133 0.000 0.984 478 E CA 1.007 57.479 56.400 0.120 0.000 0.806 478 E CB -0.277 29.516 29.700 0.155 0.000 0.750 478 E HN 0.494 nan 8.360 nan 0.000 0.458 479 L N 0.525 121.836 121.223 0.146 0.000 2.072 479 L HA -0.166 4.178 4.340 0.007 0.000 0.205 479 L C 2.686 179.629 176.870 0.121 0.000 1.079 479 L CA 0.796 55.706 54.840 0.118 0.000 0.752 479 L CB -0.217 41.910 42.059 0.114 0.000 0.906 479 L HN 0.113 nan 8.230 nan 0.000 0.436 480 Q N 0.559 120.436 119.800 0.128 0.000 2.084 480 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 480 Q C 2.180 178.301 176.000 0.202 0.000 0.978 480 Q CA 2.118 58.031 55.803 0.182 0.000 0.844 480 Q CB -0.233 28.588 28.738 0.138 0.000 0.898 480 Q HN 0.423 nan 8.270 nan 0.000 0.426 481 A N 0.251 123.162 122.820 0.152 0.000 1.883 481 A HA -0.184 4.140 4.320 0.007 0.000 0.217 481 A C 2.165 179.851 177.584 0.171 0.000 1.186 481 A CA 1.675 53.807 52.037 0.160 0.000 0.624 481 A CB -0.857 18.224 19.000 0.136 0.000 0.822 481 A HN 0.493 nan 8.150 nan 0.000 0.444 482 I N -1.964 118.686 120.570 0.132 0.000 2.208 482 I HA -0.270 3.904 4.170 0.007 0.000 0.245 482 I C 2.463 178.635 176.117 0.091 0.000 1.097 482 I CA 1.642 62.990 61.300 0.080 0.000 1.363 482 I CB -0.363 37.663 38.000 0.044 0.000 1.051 482 I HN 0.536 nan 8.210 nan 0.000 0.413 483 Y N 1.606 121.902 120.300 -0.006 0.000 2.165 483 Y HA -0.236 4.335 4.550 0.034 0.000 0.286 483 Y C 2.217 178.117 175.900 0.000 0.000 1.155 483 Y CA 1.497 59.585 58.100 -0.019 0.000 1.164 483 Y CB -0.480 37.980 38.460 0.000 0.000 0.978 483 Y HN 0.040 nan 8.280 nan 0.000 0.513 484 L N -0.497 120.729 121.223 0.006 0.000 2.017 484 L HA -0.226 4.118 4.340 0.007 0.000 0.208 484 L C 2.807 179.682 176.870 0.009 0.000 1.073 484 L CA 1.309 56.157 54.840 0.013 0.000 0.745 484 L CB -1.105 41.088 42.059 0.223 0.000 0.894 484 L HN 0.265 nan 8.230 nan 0.000 0.432 485 A N 0.107 122.904 122.820 -0.037 0.000 1.908 485 A HA -0.192 4.132 4.320 0.007 0.000 0.218 485 A C 2.273 179.424 177.584 -0.721 0.000 1.181 485 A CA 1.613 53.296 52.037 -0.590 0.000 0.627 485 A CB -0.774 17.968 19.000 -0.430 0.000 0.818 485 A HN 0.360 nan 8.150 nan 0.000 0.445 486 L N -0.889 120.102 121.223 -0.387 0.000 2.017 486 L HA -0.263 4.081 4.340 0.007 0.000 0.208 486 L C 2.941 179.632 176.870 -0.298 0.000 1.073 486 L CA 1.712 56.363 54.840 -0.315 0.000 0.745 486 L CB -0.614 41.359 42.059 -0.144 0.000 0.894 486 L HN 0.500 nan 8.230 nan 0.000 0.432 487 Q N -0.379 119.226 119.800 -0.324 0.000 2.124 487 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 487 Q C 0.849 176.742 176.000 -0.177 0.000 0.977 487 Q CA 1.256 56.893 55.803 -0.276 0.000 0.850 487 Q CB -0.042 28.462 28.738 -0.390 0.000 0.901 487 Q HN 0.473 nan 8.270 nan 0.000 0.429 488 D N 0.216 120.512 120.400 -0.174 0.000 2.342 488 D HA 0.039 4.683 4.640 0.007 0.000 0.221 488 D C 0.092 176.351 176.300 -0.068 0.000 1.101 488 D CA 0.181 54.153 54.000 -0.046 0.000 0.837 488 D CB 0.326 41.229 40.800 0.172 0.000 0.938 488 D HN 0.120 nan 8.370 nan 0.000 0.508 489 S N -1.257 114.275 115.700 -0.281 0.000 2.704 489 S HA 0.746 5.220 4.470 0.007 0.000 0.305 489 S C 0.770 175.313 174.600 -0.095 0.000 1.107 489 S CA -0.799 57.270 58.200 -0.218 0.000 0.993 489 S CB 2.116 64.907 63.200 -0.682 0.000 1.110 489 S HN 0.023 nan 8.310 nan 0.000 0.534 490 G N -0.229 108.561 108.800 -0.018 0.000 2.525 490 G HA2 0.363 4.327 3.960 0.007 0.000 0.276 490 G HA3 0.363 4.327 3.960 0.007 0.000 0.276 490 G C 0.686 175.567 174.900 -0.032 0.000 1.388 490 G CA -0.818 44.276 45.100 -0.010 0.000 1.050 490 G HN 0.722 nan 8.290 nan 0.000 0.520 491 L N -0.617 120.599 121.223 -0.012 0.000 2.201 491 L HA 0.077 4.421 4.340 0.007 0.000 0.212 491 L C 0.885 177.750 176.870 -0.008 0.000 1.105 491 L CA 1.076 55.910 54.840 -0.009 0.000 0.775 491 L CB -0.297 41.765 42.059 0.005 0.000 0.913 491 L HN 0.439 nan 8.230 nan 0.000 0.440 492 E N -0.303 119.896 120.200 -0.002 0.000 2.210 492 E HA 0.563 4.917 4.350 0.007 0.000 0.266 492 E C -1.205 175.399 176.600 0.008 0.000 0.883 492 E CA -0.306 56.098 56.400 0.007 0.000 0.761 492 E CB 3.233 32.943 29.700 0.016 0.000 1.156 492 E HN -0.173 nan 8.360 nan 0.000 0.412 493 V N 2.866 122.784 119.914 0.005 0.000 3.077 493 V HA 0.298 4.422 4.120 0.007 0.000 0.299 493 V C -1.904 174.212 176.094 0.037 0.000 1.276 493 V CA -0.796 61.511 62.300 0.011 0.000 0.993 493 V CB 2.423 34.178 31.823 -0.114 0.000 1.076 493 V HN 0.663 nan 8.190 nan 0.000 0.434 494 N N 5.724 124.471 118.700 0.078 0.000 2.424 494 N HA 0.584 5.328 4.740 0.007 0.000 0.271 494 N C -0.972 174.545 175.510 0.012 0.000 0.985 494 N CA -0.135 52.971 53.050 0.094 0.000 0.921 494 N CB 2.071 40.633 38.487 0.126 0.000 1.149 494 N HN 0.603 nan 8.380 nan 0.000 0.492 495 I N 1.741 122.275 120.570 -0.059 0.000 2.404 495 I HA 0.323 4.497 4.170 0.007 0.000 0.293 495 I C -0.259 175.768 176.117 -0.149 0.000 0.992 495 I CA -0.970 60.275 61.300 -0.092 0.000 1.149 495 I CB 1.894 39.832 38.000 -0.103 0.000 1.315 495 I HN -0.013 nan 8.210 nan 0.000 0.446 496 V N 4.895 124.702 119.914 -0.178 0.000 2.384 496 V HA 0.521 4.645 4.120 0.007 0.000 0.287 496 V C 0.004 176.058 176.094 -0.066 0.000 1.020 496 V CA -0.317 61.873 62.300 -0.183 0.000 0.850 496 V CB 1.695 33.295 31.823 -0.371 0.000 0.987 496 V HN 0.822 nan 8.190 nan 0.000 0.436 497 T N 1.444 115.964 114.554 -0.057 0.000 2.901 497 T HA 0.474 4.828 4.350 0.007 0.000 0.293 497 T C -0.088 174.532 174.700 -0.133 0.000 1.084 497 T CA -0.244 61.844 62.100 -0.020 0.000 1.008 497 T CB 1.947 70.846 68.868 0.052 0.000 1.170 497 T HN 0.840 nan 8.240 nan 0.000 0.509 498 D N 0.304 120.636 120.400 -0.113 0.000 2.433 498 D HA 0.193 4.837 4.640 0.007 0.000 0.211 498 D C 0.528 176.914 176.300 0.143 0.000 1.114 498 D CA -0.172 53.674 54.000 -0.257 0.000 0.837 498 D CB 0.138 40.785 40.800 -0.255 0.000 0.984 498 D HN 0.288 nan 8.370 nan 0.000 0.505 499 S N 0.491 116.322 115.700 0.218 0.000 2.423 499 S HA 0.044 4.518 4.470 0.007 0.000 0.302 499 S C 1.079 175.882 174.600 0.339 0.000 1.143 499 S CA -0.340 58.023 58.200 0.272 0.000 1.080 499 S CB 0.512 63.834 63.200 0.204 0.000 1.081 499 S HN 0.174 nan 8.310 nan 0.000 0.522 500 Q N 3.324 123.321 119.800 0.329 0.000 2.167 500 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 500 Q C 1.225 177.254 176.000 0.048 0.000 0.970 500 Q CA 1.537 57.383 55.803 0.071 0.000 0.855 500 Q CB -0.239 28.501 28.738 0.003 0.000 0.911 500 Q HN 0.999 nan 8.270 nan 0.000 0.438 501 Y N 1.081 121.395 120.300 0.023 0.000 2.165 501 Y HA -0.270 4.283 4.550 0.005 0.000 0.286 501 Y C 2.169 178.071 175.900 0.003 0.000 1.155 501 Y CA 1.435 59.541 58.100 0.011 0.000 1.164 501 Y CB -0.408 38.071 38.460 0.032 0.000 0.978 501 Y HN 0.072 nan 8.280 nan 0.000 0.513 502 A N 0.337 123.143 122.820 -0.025 0.000 1.873 502 A HA -0.144 4.180 4.320 0.007 0.000 0.215 502 A C 2.395 179.884 177.584 -0.159 0.000 1.186 502 A CA 1.620 53.579 52.037 -0.129 0.000 0.616 502 A CB -1.233 17.783 19.000 0.026 0.000 0.823 502 A HN 0.561 nan 8.150 nan 0.000 0.442 503 L N -0.536 120.635 121.223 -0.086 0.000 2.043 503 L HA -0.198 4.146 4.340 0.007 0.000 0.212 503 L C 2.744 179.504 176.870 -0.184 0.000 1.075 503 L CA 1.305 56.072 54.840 -0.121 0.000 0.752 503 L CB -0.661 41.312 42.059 -0.144 0.000 0.891 503 L HN 0.520 nan 8.230 nan 0.000 0.432 504 G N -0.118 108.551 108.800 -0.219 0.000 2.442 504 G HA2 -0.250 3.714 3.960 0.007 0.000 0.219 504 G HA3 -0.250 3.714 3.960 0.007 0.000 0.219 504 G C 1.451 176.230 174.900 -0.201 0.000 1.141 504 G CA 0.658 45.621 45.100 -0.228 0.000 0.763 504 G HN 0.225 nan 8.290 nan 0.000 0.554 505 I N 0.895 121.300 120.570 -0.274 0.000 2.162 505 I HA -0.039 4.135 4.170 0.007 0.000 0.238 505 I C 2.838 178.856 176.117 -0.165 0.000 1.076 505 I CA 0.870 61.998 61.300 -0.288 0.000 1.353 505 I CB -1.062 36.651 38.000 -0.478 0.000 1.063 505 I HN 0.161 nan 8.210 nan 0.000 0.408 506 I N 0.504 120.991 120.570 -0.139 0.000 2.286 506 I HA -0.296 3.878 4.170 0.007 0.000 0.248 506 I C 2.410 178.556 176.117 0.048 0.000 1.115 506 I CA 1.240 62.519 61.300 -0.036 0.000 1.392 506 I CB -0.398 37.563 38.000 -0.065 0.000 1.065 506 I HN 0.344 nan 8.210 nan 0.000 0.418 507 Q N 0.360 120.147 119.800 -0.021 0.000 2.436 507 Q HA -0.036 4.308 4.340 0.007 0.000 0.209 507 Q C 2.128 178.184 176.000 0.093 0.000 0.965 507 Q CA 0.956 56.756 55.803 -0.005 0.000 0.910 507 Q CB -0.005 28.647 28.738 -0.142 0.000 0.980 507 Q HN 0.545 nan 8.270 nan 0.000 0.491 508 A N 0.325 123.221 122.820 0.127 0.000 2.208 508 A HA -0.068 4.256 4.320 0.007 0.000 0.209 508 A C 0.345 178.154 177.584 0.375 0.000 1.161 508 A CA 0.049 52.267 52.037 0.301 0.000 0.782 508 A CB 0.118 19.264 19.000 0.244 0.000 0.816 508 A HN 0.382 nan 8.150 nan 0.000 0.477 509 Q N -0.900 119.079 119.800 0.298 0.000 2.453 509 Q HA -0.122 4.222 4.340 0.007 0.000 0.330 509 Q C -2.392 173.779 176.000 0.286 0.000 1.417 509 Q CA 0.431 56.423 55.803 0.316 0.000 0.902 509 Q CB -1.630 27.285 28.738 0.295 0.000 1.154 509 Q HN 0.602 nan 8.270 nan 0.000 0.395 510 P HA 0.055 nan 4.420 nan 0.000 0.278 510 P C -0.159 177.295 177.300 0.256 0.000 1.238 510 P CA 0.065 63.304 63.100 0.231 0.000 0.794 510 P CB 0.951 32.753 31.700 0.170 0.000 0.955 511 D N 0.181 120.690 120.400 0.182 0.000 2.469 511 D HA 0.165 4.809 4.640 0.007 0.000 0.213 511 D C 0.230 176.546 176.300 0.027 0.000 1.135 511 D CA 0.104 54.188 54.000 0.141 0.000 0.834 511 D CB 0.442 41.340 40.800 0.164 0.000 1.009 511 D HN 0.185 nan 8.370 nan 0.000 0.507 512 K N -0.277 120.167 120.400 0.072 0.000 2.589 512 K HA 0.438 4.762 4.320 0.007 0.000 0.265 512 K C -1.991 174.674 176.600 0.108 0.000 0.935 512 K CA -0.364 55.949 56.287 0.043 0.000 0.850 512 K CB 2.261 34.773 32.500 0.020 0.000 1.372 512 K HN -0.002 nan 8.250 nan 0.000 0.420 513 S N 1.023 116.783 115.700 0.101 0.000 2.651 513 S HA 0.357 4.831 4.470 0.007 0.000 0.279 513 S C 0.196 174.856 174.600 0.100 0.000 1.148 513 S CA -0.483 57.830 58.200 0.190 0.000 0.837 513 S CB 1.506 64.885 63.200 0.299 0.000 1.138 513 S HN 0.582 nan 8.310 nan 0.000 0.478 514 E N 1.097 121.347 120.200 0.083 0.000 2.112 514 E HA 0.015 4.369 4.350 0.007 0.000 0.190 514 E C 0.765 177.391 176.600 0.042 0.000 0.979 514 E CA 0.510 56.929 56.400 0.031 0.000 0.814 514 E CB -0.378 29.316 29.700 -0.009 0.000 0.762 514 E HN 0.472 nan 8.360 nan 0.000 0.460 515 S N 1.285 117.036 115.700 0.085 0.000 2.510 515 S HA -0.017 4.457 4.470 0.007 0.000 0.279 515 S C 1.045 175.657 174.600 0.019 0.000 1.284 515 S CA -0.239 58.002 58.200 0.067 0.000 1.059 515 S CB 1.134 64.409 63.200 0.124 0.000 0.901 515 S HN 0.161 nan 8.310 nan 0.000 0.491 516 E N 3.359 123.552 120.200 -0.011 0.000 2.204 516 E HA -0.141 4.213 4.350 0.007 0.000 0.194 516 E C 1.560 178.097 176.600 -0.105 0.000 0.989 516 E CA 0.768 57.139 56.400 -0.048 0.000 0.824 516 E CB -0.037 29.636 29.700 -0.045 0.000 0.756 516 E HN 0.731 nan 8.360 nan 0.000 0.477 517 L N 0.488 121.652 121.223 -0.098 0.000 2.005 517 L HA -0.133 4.211 4.340 0.007 0.000 0.207 517 L C 2.323 179.077 176.870 -0.193 0.000 1.072 517 L CA 1.321 56.054 54.840 -0.178 0.000 0.744 517 L CB -0.741 41.265 42.059 -0.088 0.000 0.895 517 L HN 0.012 nan 8.230 nan 0.000 0.433 518 V N 0.341 120.199 119.914 -0.092 0.000 2.392 518 V HA -0.288 3.836 4.120 0.007 0.000 0.249 518 V C 2.396 178.424 176.094 -0.110 0.000 1.059 518 V CA 1.784 64.022 62.300 -0.103 0.000 1.051 518 V CB -0.894 30.884 31.823 -0.075 0.000 0.658 518 V HN 0.503 nan 8.190 nan 0.000 0.455 519 N N -0.119 118.528 118.700 -0.088 0.000 2.188 519 N HA -0.156 4.588 4.740 0.007 0.000 0.184 519 N C 1.955 177.394 175.510 -0.118 0.000 1.018 519 N CA 1.237 54.237 53.050 -0.083 0.000 0.858 519 N CB -0.236 38.213 38.487 -0.063 0.000 0.989 519 N HN 0.599 nan 8.380 nan 0.000 0.426 520 Q N 0.210 119.890 119.800 -0.201 0.000 2.079 520 Q HA 0.013 4.357 4.340 0.007 0.000 0.200 520 Q C 2.099 178.014 176.000 -0.141 0.000 0.974 520 Q CA 0.803 56.461 55.803 -0.240 0.000 0.840 520 Q CB 0.019 28.386 28.738 -0.618 0.000 0.898 520 Q HN 0.392 nan 8.270 nan 0.000 0.430 521 I N 0.502 120.956 120.570 -0.193 0.000 2.179 521 I HA -0.281 3.893 4.170 0.007 0.000 0.242 521 I C 1.995 178.053 176.117 -0.099 0.000 1.088 521 I CA 0.726 61.986 61.300 -0.067 0.000 1.357 521 I CB -0.276 37.663 38.000 -0.101 0.000 1.051 521 I HN 0.240 nan 8.210 nan 0.000 0.409 522 I N 0.631 121.132 120.570 -0.114 0.000 2.151 522 I HA -0.288 3.886 4.170 0.007 0.000 0.243 522 I C 2.593 178.680 176.117 -0.049 0.000 1.080 522 I CA 1.617 62.861 61.300 -0.094 0.000 1.339 522 I CB -1.468 36.528 38.000 -0.007 0.000 1.039 522 I HN 0.305 nan 8.210 nan 0.000 0.409 523 E N 0.424 120.602 120.200 -0.037 0.000 2.097 523 E HA -0.227 4.127 4.350 0.007 0.000 0.196 523 E C 2.164 178.776 176.600 0.020 0.000 1.000 523 E CA 1.090 57.485 56.400 -0.008 0.000 0.804 523 E CB -0.175 29.523 29.700 -0.002 0.000 0.740 523 E HN 0.538 nan 8.360 nan 0.000 0.454 524 Q N 0.157 119.974 119.800 0.027 0.000 2.046 524 Q HA -0.034 4.310 4.340 0.007 0.000 0.200 524 Q C 2.618 178.603 176.000 -0.026 0.000 0.975 524 Q CA 0.628 56.442 55.803 0.019 0.000 0.836 524 Q CB -0.390 28.375 28.738 0.045 0.000 0.896 524 Q HN 0.329 nan 8.270 nan 0.000 0.428 525 L N 0.347 121.516 121.223 -0.091 0.000 2.042 525 L HA -0.217 4.127 4.340 0.007 0.000 0.210 525 L C 2.213 179.099 176.870 0.026 0.000 1.076 525 L CA 0.653 55.405 54.840 -0.146 0.000 0.749 525 L CB -0.526 41.223 42.059 -0.517 0.000 0.893 525 L HN 0.195 nan 8.230 nan 0.000 0.432 526 I N 0.139 120.775 120.570 0.110 0.000 2.264 526 I HA -0.283 3.891 4.170 0.007 0.000 0.248 526 I C 2.388 178.596 176.117 0.152 0.000 1.111 526 I CA 1.595 63.032 61.300 0.227 0.000 1.382 526 I CB -1.015 37.129 38.000 0.240 0.000 1.060 526 I HN 0.281 nan 8.210 nan 0.000 0.418 527 K N 0.291 120.743 120.400 0.086 0.000 2.217 527 K HA -0.061 4.263 4.320 0.007 0.000 0.202 527 K C 0.749 177.376 176.600 0.044 0.000 1.051 527 K CA 0.398 56.722 56.287 0.061 0.000 0.952 527 K CB 0.113 32.633 32.500 0.035 0.000 0.736 527 K HN 0.183 nan 8.250 nan 0.000 0.453 528 K N 1.220 121.639 120.400 0.032 0.000 2.219 528 K HA 0.023 4.347 4.320 0.007 0.000 0.258 528 K C 0.812 177.436 176.600 0.039 0.000 1.008 528 K CA 0.416 56.713 56.287 0.017 0.000 0.928 528 K CB 0.805 33.299 32.500 -0.010 0.000 0.983 528 K HN 0.118 nan 8.250 nan 0.000 0.484 529 E N 1.158 121.375 120.200 0.027 0.000 2.166 529 E HA -0.002 4.352 4.350 0.007 0.000 0.192 529 E C -0.325 176.297 176.600 0.037 0.000 0.967 529 E CA 0.851 57.270 56.400 0.033 0.000 0.840 529 E CB 0.416 30.130 29.700 0.023 0.000 0.795 529 E HN 0.329 nan 8.360 nan 0.000 0.470 530 K N 0.627 121.045 120.400 0.031 0.000 2.550 530 K HA 0.419 4.743 4.320 0.007 0.000 0.252 530 K C -1.598 175.024 176.600 0.038 0.000 0.943 530 K CA -0.382 55.930 56.287 0.041 0.000 0.806 530 K CB 3.151 35.672 32.500 0.034 0.000 1.289 530 K HN -0.201 nan 8.250 nan 0.000 0.435 531 V N 2.998 122.947 119.914 0.057 0.000 2.577 531 V HA 0.315 4.439 4.120 0.007 0.000 0.303 531 V C -1.562 174.600 176.094 0.114 0.000 1.042 531 V CA -0.909 61.418 62.300 0.046 0.000 0.872 531 V CB 1.472 33.287 31.823 -0.012 0.000 0.998 531 V HN 0.720 nan 8.190 nan 0.000 0.423 532 Y N 5.936 126.223 120.300 -0.022 0.000 2.328 532 Y HA 0.740 5.294 4.550 0.006 0.000 0.333 532 Y C -1.033 174.855 175.900 -0.021 0.000 0.958 532 Y CA -1.235 56.857 58.100 -0.012 0.000 1.167 532 Y CB 1.661 40.114 38.460 -0.012 0.000 1.151 532 Y HN 0.593 nan 8.280 nan 0.000 0.470 533 L N 6.660 127.596 121.223 -0.478 0.000 2.265 533 L HA 0.823 5.167 4.340 0.007 0.000 0.289 533 L C -0.706 175.781 176.870 -0.638 0.000 1.033 533 L CA -0.373 54.214 54.840 -0.422 0.000 0.814 533 L CB 0.483 42.416 42.059 -0.210 0.000 1.203 533 L HN 0.768 nan 8.230 nan 0.000 0.423 534 A N 4.677 127.193 122.820 -0.507 0.000 2.337 534 A HA 0.645 4.969 4.320 0.007 0.000 0.329 534 A C -1.752 175.804 177.584 -0.046 0.000 1.146 534 A CA -0.556 51.286 52.037 -0.325 0.000 0.800 534 A CB 0.665 19.532 19.000 -0.221 0.000 1.220 534 A HN 0.799 nan 8.150 nan 0.000 0.472 535 W N 2.624 123.845 121.300 -0.131 0.000 2.632 535 W HA 0.586 5.250 4.660 0.005 0.000 0.328 535 W C -0.896 175.604 176.519 -0.031 0.000 1.044 535 W CA -0.503 56.796 57.345 -0.075 0.000 1.225 535 W CB 1.846 31.261 29.460 -0.074 0.000 1.396 535 W HN 0.831 nan 8.180 nan 0.000 0.499 536 V N 3.913 123.187 119.914 -1.065 0.000 2.876 536 V HA 0.711 4.835 4.120 0.007 0.000 0.312 536 V C -2.515 172.588 176.094 -1.650 0.000 1.085 536 V CA -2.904 58.790 62.300 -1.011 0.000 0.945 536 V CB 1.691 33.256 31.823 -0.431 0.000 1.017 536 V HN 0.540 nan 8.190 nan 0.000 0.428 537 P HA 0.306 nan 4.420 nan 0.000 0.271 537 P C 0.036 177.104 177.300 -0.387 0.000 1.216 537 P CA 0.356 63.035 63.100 -0.703 0.000 0.776 537 P CB 1.217 32.789 31.700 -0.212 0.000 0.881 538 A N 3.416 126.087 122.820 -0.249 0.000 2.366 538 A HA 0.101 4.425 4.320 0.007 0.000 0.250 538 A C 0.651 178.126 177.584 -0.181 0.000 1.099 538 A CA -0.109 51.755 52.037 -0.289 0.000 0.794 538 A CB -0.922 17.858 19.000 -0.367 0.000 1.056 538 A HN 0.783 nan 8.150 nan 0.000 0.499 539 H N -0.656 118.393 119.070 -0.036 0.000 2.594 539 H HA -0.105 4.455 4.556 0.007 0.000 0.316 539 H C -0.018 175.293 175.328 -0.029 0.000 1.107 539 H CA 1.268 57.301 56.048 -0.025 0.000 1.133 539 H CB -0.883 28.874 29.762 -0.008 0.000 1.459 539 H HN 0.563 nan 8.280 nan 0.000 0.411 540 K N -0.241 120.168 120.400 0.016 0.000 2.438 540 K HA 0.219 4.543 4.320 0.007 0.000 0.205 540 K C 1.406 178.000 176.600 -0.011 0.000 1.033 540 K CA 0.419 56.707 56.287 0.001 0.000 1.089 540 K CB 0.620 33.101 32.500 -0.032 0.000 0.857 540 K HN 0.550 nan 8.250 nan 0.000 0.522 541 G N 2.386 111.180 108.800 -0.009 0.000 2.249 541 G HA2 -0.233 3.731 3.960 0.007 0.000 0.273 541 G HA3 -0.233 3.731 3.960 0.007 0.000 0.273 541 G C 0.771 175.645 174.900 -0.042 0.000 1.036 541 G CA 0.106 45.193 45.100 -0.021 0.000 0.824 541 G HN 0.259 nan 8.290 nan 0.000 0.504 542 I N 0.729 121.265 120.570 -0.056 0.000 2.614 542 I HA 0.109 4.283 4.170 0.007 0.000 0.258 542 I C 2.009 178.072 176.117 -0.090 0.000 1.189 542 I CA 1.794 63.059 61.300 -0.059 0.000 1.462 542 I CB -1.847 36.117 38.000 -0.060 0.000 1.092 542 I HN 1.322 nan 8.210 nan 0.000 0.442 543 G N 0.171 108.905 108.800 -0.110 0.000 2.825 543 G HA2 0.009 3.973 3.960 0.007 0.000 0.684 543 G HA3 0.009 3.973 3.960 0.007 0.000 0.684 543 G C 0.969 175.661 174.900 -0.348 0.000 1.528 543 G CA -0.085 44.908 45.100 -0.179 0.000 0.963 543 G HN 0.882 nan 8.290 nan 0.000 0.577 544 G N 0.176 108.721 108.800 -0.425 0.000 2.451 544 G HA2 -0.436 3.528 3.960 0.007 0.000 0.253 544 G HA3 -0.436 3.528 3.960 0.007 0.000 0.253 544 G C 1.403 176.159 174.900 -0.241 0.000 1.033 544 G CA 1.542 46.216 45.100 -0.711 0.000 0.633 544 G HN 1.992 nan 8.290 nan 0.000 0.537 545 N N 0.086 118.720 118.700 -0.109 0.000 2.407 545 N HA 0.025 4.769 4.740 0.007 0.000 0.182 545 N C 1.678 177.165 175.510 -0.037 0.000 1.079 545 N CA 0.933 53.999 53.050 0.027 0.000 0.882 545 N CB 0.154 38.665 38.487 0.040 0.000 1.106 545 N HN 0.392 nan 8.380 nan 0.000 0.461 546 E N 1.163 121.320 120.200 -0.072 0.000 2.076 546 E HA -0.122 4.232 4.350 0.007 0.000 0.190 546 E C 1.714 178.287 176.600 -0.044 0.000 0.979 546 E CA 0.557 56.926 56.400 -0.051 0.000 0.807 546 E CB -0.201 29.466 29.700 -0.054 0.000 0.761 546 E HN 0.527 nan 8.360 nan 0.000 0.454 547 Q N 0.839 120.596 119.800 -0.072 0.000 2.020 547 Q HA -0.112 4.232 4.340 0.007 0.000 0.202 547 Q C 2.276 178.259 176.000 -0.028 0.000 0.982 547 Q CA 1.542 57.311 55.803 -0.057 0.000 0.838 547 Q CB -0.061 28.626 28.738 -0.084 0.000 0.899 547 Q HN 0.131 nan 8.270 nan 0.000 0.423 548 V N 1.177 121.085 119.914 -0.011 0.000 2.490 548 V HA -0.249 3.875 4.120 0.007 0.000 0.250 548 V C 1.711 177.813 176.094 0.014 0.000 1.061 548 V CA 2.652 64.963 62.300 0.018 0.000 1.064 548 V CB -0.510 31.359 31.823 0.076 0.000 0.670 548 V HN 0.572 nan 8.190 nan 0.000 0.461 549 D N -0.395 120.010 120.400 0.008 0.000 2.178 549 D HA -0.238 4.406 4.640 0.007 0.000 0.201 549 D C 2.093 178.405 176.300 0.020 0.000 0.980 549 D CA 1.599 55.606 54.000 0.011 0.000 0.842 549 D CB -0.132 40.667 40.800 -0.002 0.000 0.948 549 D HN 0.425 nan 8.370 nan 0.000 0.472 550 K N -0.070 120.336 120.400 0.010 0.000 2.031 550 K HA 0.060 4.384 4.320 0.007 0.000 0.205 550 K C 2.111 178.712 176.600 0.002 0.000 1.049 550 K CA 0.898 57.190 56.287 0.008 0.000 0.939 550 K CB -0.432 32.068 32.500 -0.001 0.000 0.717 550 K HN 0.195 nan 8.250 nan 0.000 0.438 551 L N 0.072 121.292 121.223 -0.006 0.000 2.127 551 L HA -0.148 4.196 4.340 0.007 0.000 0.211 551 L C 2.044 178.908 176.870 -0.010 0.000 1.089 551 L CA 0.775 55.607 54.840 -0.013 0.000 0.757 551 L CB -0.341 41.703 42.059 -0.024 0.000 0.899 551 L HN -0.009 nan 8.230 nan 0.000 0.434 552 V N -0.940 118.974 119.914 -0.000 0.000 3.129 552 V HA -0.070 4.054 4.120 0.007 0.000 0.259 552 V C 1.703 177.804 176.094 0.012 0.000 1.116 552 V CA 0.944 63.248 62.300 0.006 0.000 1.127 552 V CB -0.084 31.748 31.823 0.015 0.000 0.742 552 V HN 0.551 nan 8.190 nan 0.000 0.474 553 S N 0.118 115.827 115.700 0.015 0.000 2.552 553 S HA 0.685 5.159 4.470 0.007 0.000 0.271 553 S C 0.801 175.407 174.600 0.010 0.000 1.168 553 S CA 0.009 58.220 58.200 0.019 0.000 1.026 553 S CB 1.043 64.260 63.200 0.027 0.000 1.120 553 S HN 1.335 nan 8.310 nan 0.000 0.514 554 A N 0.000 122.826 122.820 0.009 0.000 2.254 554 A HA 0.000 4.324 4.320 0.007 0.000 0.244 554 A CA 0.000 52.040 52.037 0.004 0.000 0.836 554 A CB 0.000 19.001 19.000 0.002 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486